FMO DATABASE

FMODB ID: K9NQ3

Calculation Name: 1X9G-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1X9G

Chain ID: A

ChEMBL ID:

UniProt ID: D0VWV0

Base Structure: X-ray

Registration Date: 2023-09-20

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	192
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2220215.495601
FMO2-HF: Nuclear repulsion	2143353.081348
FMO2-HF: Total energy	-76862.414253
FMO2-MP2: Total energy	-77082.729849

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.
-10.743	-12.523	8.688	-2.986	-3.922	0.022

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 : 0.081 / q_NPA : 0.034

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	ARG	1	0.925	0.954	2.549	-9.740	-11.685	8.688	-2.965	-3.778	0.022
4	A	4	LEU	0	-0.006	0.050	6.326	-0.075	-0.075	0.000	0.000	0.000	0.000
5	A	5	MET	0	0.041	0.031	9.321	0.141	0.141	0.000	0.000	0.000	0.000
6	A	6	PRO	0	-0.027	0.002	10.351	0.006	0.006	0.000	0.000	0.000	0.000
7	A	7	HIS	0	0.024	0.002	12.028	-0.036	-0.036	0.000	0.000	0.000	0.000
8	A	8	TYR	0	-0.024	-0.048	15.343	0.009	0.009	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.026	-0.008	17.880	-0.014	-0.014	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.866	0.942	9.644	-0.788	-0.788	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.062	-0.035	14.200	0.080	0.080	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.945	0.989	15.412	-0.278	-0.278	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.028	-0.020	15.803	0.092	0.092	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.015	0.021	17.596	-0.045	-0.045	0.000	0.000	0.000	0.000
15	A	15	PHE	0	-0.006	-0.015	19.466	0.034	0.034	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.015	0.004	21.268	-0.022	-0.022	0.000	0.000	0.000	0.000
17	A	17	CYS	0	-0.015	-0.016	23.253	0.003	0.003	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.012	-0.027	23.849	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.737	-0.851	27.027	0.119	0.119	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.006	0.019	28.790	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	21	GLN	0	-0.040	-0.035	32.098	0.001	0.001	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.832	-0.913	35.665	0.084	0.084	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.028	-0.013	38.093	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	24	PHE	0	-0.014	-0.021	34.010	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.009	-0.013	36.545	0.000	0.000	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.893	0.949	37.500	-0.078	-0.078	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.811	0.904	36.930	-0.074	-0.074	0.000	0.000	0.000	0.000
28	A	28	ILE	0	0.009	0.006	31.408	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.819	-0.884	33.941	0.108	0.108	0.000	0.000	0.000	0.000
30	A	30	ASN	0	0.009	-0.024	28.228	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	31	PHE	0	0.039	0.026	31.463	0.010	0.010	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.048	0.023	32.670	0.004	0.004	0.000	0.000	0.000	0.000
33	A	33	ASN	0	0.038	0.003	29.361	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	34	CYS	0	-0.035	-0.015	28.171	0.014	0.014	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.005	0.012	28.953	0.008	0.008	0.000	0.000	0.000	0.000
36	A	36	PHE	0	0.004	0.011	28.917	0.005	0.005	0.000	0.000	0.000	0.000
37	A	37	VAL	0	-0.005	0.005	24.349	0.009	0.009	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.022	0.011	26.637	0.013	0.013	0.000	0.000	0.000	0.000
39	A	39	ASN	0	0.032	-0.002	28.263	0.004	0.004	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.900	0.958	25.531	-0.215	-0.215	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.012	-0.026	21.565	0.011	0.011	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.028	0.008	25.454	0.005	0.005	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.777	0.834	28.487	-0.151	-0.151	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.000	-0.007	21.700	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	45	HIS	0	-0.014	0.009	24.747	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.814	-0.882	25.722	0.148	0.148	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.112	-0.056	26.595	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.036	-0.009	22.031	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	49	PRO	0	0.061	0.042	23.873	0.016	0.016	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.875	-0.937	24.666	0.211	0.211	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.084	-0.055	19.895	0.014	0.014	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.013	-0.009	19.905	0.032	0.032	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.842	0.912	21.874	-0.229	-0.229	0.000	0.000	0.000	0.000
54	A	54	TYR	0	-0.016	-0.023	23.290	0.017	0.017	0.000	0.000	0.000	0.000
55	A	55	ILE	0	0.017	0.013	23.090	-0.015	-0.015	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.002	0.020	26.670	0.009	0.009	0.000	0.000	0.000	0.000
57	A	57	THR	0	0.032	0.007	26.938	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.816	-0.906	29.878	0.094	0.094	0.000	0.000	0.000	0.000
59	A	59	HIS	0	0.020	0.006	31.843	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	TYR	0	-0.048	-0.025	33.687	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	61	PRO	0	0.080	0.045	36.228	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.942	0.976	38.548	-0.055	-0.055	0.000	0.000	0.000	0.000
63	A	63	GLY	0	-0.062	-0.036	41.532	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.031	-0.032	40.833	0.001	0.001	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.043	0.026	38.639	0.003	0.003	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.868	0.939	38.183	-0.080	-0.080	0.000	0.000	0.000	0.000
67	A	67	ILE	0	-0.030	-0.030	32.504	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.002	-0.001	35.762	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	PRO	0	0.027	0.013	36.590	0.005	0.005	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.963	-0.975	36.406	0.116	0.116	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.016	0.008	31.431	0.008	0.008	0.000	0.000	0.000	0.000
72	A	72	THR	0	0.000	0.007	34.741	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.017	0.001	31.608	0.008	0.008	0.000	0.000	0.000	0.000
74	A	74	PRO	0	0.015	0.028	29.172	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.918	0.945	32.453	-0.106	-0.106	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.009	-0.027	29.394	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.070	-0.015	29.564	0.005	0.005	0.000	0.000	0.000	0.000
78	A	78	HIS	0	0.015	0.006	27.999	-0.013	-0.013	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.027	-0.016	29.515	0.007	0.007	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.006	0.003	28.655	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.859	-0.926	32.137	0.081	0.081	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.798	0.893	28.715	-0.115	-0.115	0.000	0.000	0.000	0.000
83	A	83	THR	0	0.018	-0.009	33.209	0.000	0.000	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.842	0.917	24.471	-0.088	-0.088	0.000	0.000	0.000	0.000
85	A	85	PHE	0	0.017	-0.003	28.548	0.005	0.005	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.039	-0.047	23.359	0.015	0.015	0.000	0.000	0.000	0.000
87	A	87	CYS	0	-0.035	-0.035	23.658	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.016	0.021	20.697	0.003	0.003	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.027	-0.004	24.056	-0.018	-0.018	0.000	0.000	0.000	0.000
90	A	90	PRO	0	0.089	0.026	26.323	0.010	0.010	0.000	0.000	0.000	0.000
91	A	91	GLN	0	0.014	0.009	27.229	0.004	0.004	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.032	-0.025	23.154	0.006	0.006	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.910	-0.967	22.378	0.109	0.109	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.817	-0.903	22.285	0.101	0.101	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.081	-0.020	23.974	0.010	0.010	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.053	-0.044	18.865	0.032	0.032	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.887	-0.939	18.777	0.130	0.130	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.879	-0.914	18.450	0.213	0.213	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.051	-0.022	16.601	0.027	0.027	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.810	-0.887	11.633	0.609	0.609	0.000	0.000	0.000	0.000
101	A	101	ASN	0	-0.059	-0.042	11.394	0.273	0.273	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.054	0.033	13.837	-0.085	-0.085	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.001	-0.007	15.661	0.040	0.040	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.003	-0.005	17.966	-0.040	-0.040	0.000	0.000	0.000	0.000
105	A	105	PHE	0	-0.003	-0.015	20.100	0.007	0.007	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.053	0.021	23.126	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.055	-0.010	26.301	0.003	0.003	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.711	-0.852	28.167	0.097	0.097	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.015	-0.016	24.267	0.002	0.002	0.000	0.000	0.000	0.000
110	A	110	HIS	0	0.037	0.011	23.693	0.016	0.016	0.000	0.000	0.000	0.000
111	A	111	ALA	0	-0.010	-0.003	25.906	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	112	CYS	0	0.005	0.000	25.623	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	ILE	0	-0.027	0.031	21.456	0.010	0.010	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.024	0.016	20.238	0.016	0.016	0.000	0.000	0.000	0.000
115	A	115	GLN	0	-0.028	-0.027	20.684	0.004	0.004	0.000	0.000	0.000	0.000
116	A	116	THR	0	0.047	0.013	20.541	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.039	-0.029	16.436	0.016	0.016	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.000	0.005	16.526	0.024	0.024	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.728	-0.819	17.255	0.103	0.103	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.010	-0.016	15.680	0.007	0.007	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.090	-0.036	11.237	0.050	0.050	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.893	-0.943	13.161	0.068	0.068	0.000	0.000	0.000	0.000
123	A	123	MET	0	-0.088	-0.026	15.642	-0.018	-0.018	0.000	0.000	0.000	0.000
124	A	124	ASN	0	-0.082	-0.041	10.531	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.866	0.941	10.908	-0.192	-0.192	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.816	0.921	6.487	-1.648	-1.648	0.000	0.000	0.000	0.000
127	A	127	VAL	0	0.028	0.000	10.600	-0.115	-0.115	0.000	0.000	0.000	0.000
128	A	128	PHE	0	-0.041	-0.027	9.963	0.053	0.053	0.000	0.000	0.000	0.000
129	A	129	LEU	0	0.024	0.015	14.458	-0.051	-0.051	0.000	0.000	0.000	0.000
130	A	130	PRO	0	0.014	0.018	17.615	0.010	0.010	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.972	0.964	20.254	-0.248	-0.248	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.768	-0.892	21.943	0.228	0.228	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.002	0.024	23.796	-0.016	-0.016	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.023	0.009	20.674	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.062	0.025	25.314	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	136	SER	0	-0.033	-0.040	28.308	0.005	0.005	0.000	0.000	0.000	0.000
137	A	137	GLN	0	-0.037	-0.024	30.192	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.940	0.977	32.864	-0.074	-0.074	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.883	0.912	30.687	-0.101	-0.101	0.000	0.000	0.000	0.000
140	A	140	THR	0	-0.007	-0.004	29.403	0.010	0.010	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.829	-0.915	28.903	0.083	0.083	0.000	0.000	0.000	0.000
142	A	142	PHE	0	0.003	0.013	24.917	0.006	0.006	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.922	0.938	24.927	-0.106	-0.106	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.002	0.009	24.100	0.009	0.009	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.066	0.049	22.868	0.002	0.002	0.000	0.000	0.000	0.000
146	A	146	ILE	0	-0.019	-0.013	20.234	0.014	0.014	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.918	0.967	19.023	-0.130	-0.130	0.000	0.000	0.000	0.000
148	A	148	LEU	0	0.041	0.029	18.440	0.004	0.004	0.000	0.000	0.000	0.000
149	A	149	MET	0	0.042	0.046	16.510	0.007	0.007	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.059	-0.044	14.603	0.040	0.040	0.000	0.000	0.000	0.000
151	A	151	SER	0	-0.134	-0.069	13.694	0.016	0.016	0.000	0.000	0.000	0.000
152	A	152	TRP	0	0.043	0.014	12.545	-0.035	-0.035	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.003	0.024	8.960	0.075	0.075	0.000	0.000	0.000	0.000
154	A	154	PRO	0	-0.022	-0.025	3.978	-0.306	-0.141	0.000	-0.021	-0.144	0.000
155	A	155	ASN	0	0.018	-0.008	6.071	0.879	0.879	0.000	0.000	0.000	0.000
156	A	156	CYS	0	0.018	0.036	7.844	-0.040	-0.040	0.000	0.000	0.000	0.000
157	A	157	GLH	0	-0.052	-0.065	8.069	0.018	0.018	0.000	0.000	0.000	0.000
158	A	158	ILE	0	0.018	0.014	12.171	-0.022	-0.022	0.000	0.000	0.000	0.000
159	A	159	THR	0	-0.026	-0.018	14.534	0.008	0.008	0.000	0.000	0.000	0.000
160	A	160	THR	0	-0.023	-0.014	17.339	-0.030	-0.030	0.000	0.000	0.000	0.000
161	A	161	SER	0	0.014	-0.031	19.664	0.028	0.028	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.918	-0.948	21.929	0.276	0.276	0.000	0.000	0.000	0.000
163	A	163	SER	0	-0.004	-0.005	17.219	0.033	0.033	0.000	0.000	0.000	0.000
164	A	164	ILE	0	0.018	-0.008	16.255	0.033	0.033	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.013	-0.007	18.145	0.020	0.020	0.000	0.000	0.000	0.000
166	A	166	LEU	0	0.039	0.015	19.547	0.005	0.005	0.000	0.000	0.000	0.000
167	A	167	GLN	0	-0.039	-0.002	13.534	0.094	0.094	0.000	0.000	0.000	0.000
168	A	168	MET	0	0.034	0.024	15.194	0.037	0.037	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.034	-0.004	17.260	-0.021	-0.021	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.788	0.883	11.592	-0.741	-0.741	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.819	-0.906	17.424	0.304	0.304	0.000	0.000	0.000	0.000
172	A	172	ALA	0	0.007	0.002	20.736	-0.012	-0.012	0.000	0.000	0.000	0.000
173	A	173	MET	0	-0.089	-0.050	23.981	-0.029	-0.029	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.742	-0.833	21.490	0.279	0.279	0.000	0.000	0.000	0.000
175	A	175	PRO	0	0.013	0.004	24.126	-0.011	-0.011	0.000	0.000	0.000	0.000
176	A	176	ASN	0	0.006	-0.024	24.669	-0.027	-0.027	0.000	0.000	0.000	0.000
177	A	177	PHE	0	0.041	0.036	24.029	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.966	0.977	26.289	-0.145	-0.145	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.903	0.960	28.939	-0.181	-0.181	0.000	0.000	0.000	0.000
180	A	180	ILE	0	0.070	0.032	23.472	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.008	-0.011	27.148	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.829	0.917	28.274	-0.165	-0.165	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.001	0.007	26.940	-0.008	-0.008	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.011	-0.010	24.215	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	185	LYS	1	0.855	0.950	28.622	-0.183	-0.183	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.896	-0.939	31.697	0.155	0.155	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.882	-0.949	31.423	0.170	0.170	0.000	0.000	0.000	0.000
188	A	188	PRO	0	-0.063	-0.035	29.896	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	189	PRO	0	-0.023	-0.006	32.695	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	190	ILE	0	-0.022	0.000	33.194	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	191	PRO	0	0.017	0.013	32.343	0.010	0.010	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.015	0.005	26.403	0.002	0.002	0.000	0.000	0.000	0.000

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