FMO DATABASE

FMODB ID: VRL11

Calculation Name: 3AQ2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3AQ2

Chain ID: A

ChEMBL ID:

UniProt ID: Q44522

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	191
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2257894.90102
FMO2-HF: Nuclear repulsion	2180734.976722
FMO2-HF: Total energy	-77159.924298
FMO2-MP2: Total energy	-77384.72869

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.
-17.107	-11.541	12.795	-7.806	-10.557	-0.049

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 : 0.012 / q_NPA : 0.003

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	VAL	0	0.098	0.040	3.782	-1.307	1.136	-0.002	-1.250	-1.191	0.005
4	A	4	PRO	0	-0.040	-0.028	6.200	0.267	0.267	0.000	0.000	0.000	0.000
5	A	5	THR	0	-0.040	-0.024	2.448	-3.845	-1.638	2.248	-1.343	-3.113	-0.009
6	A	6	TRP	0	-0.057	-0.021	4.590	-0.230	-0.030	-0.001	-0.012	-0.187	0.000
7	A	7	GLN	0	0.000	0.000	5.974	0.422	0.422	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.002	0.017	8.711	-0.064	-0.064	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.823	0.890	7.010	1.353	1.353	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.787	-0.889	13.376	-0.345	-0.345	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.030	-0.016	16.163	0.048	0.048	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.730	0.832	19.255	0.321	0.321	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.945	0.968	21.927	0.193	0.193	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.016	0.013	19.763	0.026	0.026	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.036	0.011	23.122	-0.017	-0.017	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.890	0.945	26.113	0.149	0.149	0.000	0.000	0.000	0.000
17	A	17	VAL	0	0.030	0.008	25.715	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.013	-0.009	25.522	-0.018	-0.018	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.824	-0.900	23.001	-0.176	-0.176	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.037	0.031	20.806	-0.030	-0.030	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.021	-0.002	20.538	-0.047	-0.047	0.000	0.000	0.000	0.000
22	A	22	GLN	0	-0.037	-0.029	20.171	-0.035	-0.035	0.000	0.000	0.000	0.000
23	A	23	HIS	0	0.022	-0.004	16.609	-0.021	-0.021	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.009	0.004	15.753	-0.083	-0.083	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.947	0.975	15.829	0.252	0.252	0.000	0.000	0.000	0.000
26	A	26	GLN	0	-0.034	-0.017	11.428	0.004	0.004	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.033	0.022	11.653	-0.117	-0.117	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.901	0.926	10.910	0.732	0.732	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.039	-0.032	11.562	-0.180	-0.180	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.796	-0.863	7.707	-0.928	-0.928	0.000	0.000	0.000	0.000
31	A	31	PHE	0	0.022	0.026	6.512	-0.655	-0.655	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.826	0.912	6.523	0.375	0.375	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.063	-0.053	7.027	-0.031	-0.031	0.000	0.000	0.000	0.000
34	A	34	THR	0	-0.052	-0.043	2.412	-0.806	0.497	1.067	-0.679	-1.691	0.000
35	A	35	LEU	0	-0.007	0.011	1.892	-11.341	-12.079	9.484	-4.556	-4.191	-0.045
36	A	36	SER	0	-0.005	0.013	3.581	1.476	1.627	-0.001	0.034	-0.184	0.000
37	A	37	GLN	0	0.067	0.030	6.207	-0.108	-0.108	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.056	-0.016	8.246	0.231	0.231	0.000	0.000	0.000	0.000
39	A	39	VAL	0	0.000	0.001	6.521	-0.374	-0.374	0.000	0.000	0.000	0.000
40	A	40	TYR	0	0.070	0.044	8.362	0.301	0.301	0.000	0.000	0.000	0.000
41	A	41	PHE	0	-0.056	-0.036	8.651	-0.554	-0.554	0.000	0.000	0.000	0.000
42	A	42	ASN	0	-0.020	-0.013	10.921	0.057	0.057	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.864	0.951	9.318	0.828	0.828	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.037	-0.036	15.471	0.055	0.055	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.018	-0.025	18.670	0.031	0.031	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.037	-0.012	21.917	0.046	0.046	0.000	0.000	0.000	0.000
47	A	47	ASN	0	-0.005	-0.030	18.911	0.063	0.063	0.000	0.000	0.000	0.000
48	A	48	PRO	0	0.031	0.026	17.952	-0.048	-0.048	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.081	-0.043	15.393	-0.014	-0.014	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.919	-0.941	13.847	-0.400	-0.400	0.000	0.000	0.000	0.000
51	A	51	TYR	0	-0.062	-0.051	7.310	-0.113	-0.113	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.782	-0.873	14.014	-0.719	-0.719	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.813	-0.925	15.432	-0.618	-0.618	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.835	-0.839	16.143	-0.794	-0.794	0.000	0.000	0.000	0.000
55	A	55	TYR	0	0.009	-0.019	11.928	-0.142	-0.142	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.053	-0.024	11.298	0.146	0.146	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.016	0.028	11.625	-0.164	-0.164	0.000	0.000	0.000	0.000
58	A	58	SER	0	0.008	-0.031	9.181	0.223	0.223	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.848	-0.898	12.054	-0.928	-0.928	0.000	0.000	0.000	0.000
60	A	60	GLN	0	-0.034	-0.018	14.476	0.214	0.214	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.921	0.946	16.425	0.379	0.379	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.003	0.005	15.224	-0.040	-0.040	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.036	-0.030	18.579	0.061	0.061	0.000	0.000	0.000	0.000
64	A	64	TYR	0	-0.010	-0.012	20.064	-0.065	-0.065	0.000	0.000	0.000	0.000
65	A	65	VAL	0	0.047	0.023	21.850	0.028	0.028	0.000	0.000	0.000	0.000
66	A	66	TYR	0	-0.024	-0.025	23.286	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.019	0.031	23.339	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.712	-0.826	26.576	-0.254	-0.254	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.846	-0.928	25.075	-0.248	-0.248	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.023	-0.006	24.777	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	71	THR	0	0.012	-0.031	24.143	-0.017	-0.017	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.002	0.005	21.894	-0.040	-0.040	0.000	0.000	0.000	0.000
73	A	73	GLN	0	0.015	0.009	20.301	-0.039	-0.039	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.011	0.002	19.949	-0.017	-0.017	0.000	0.000	0.000	0.000
75	A	75	CYS	0	0.007	0.005	19.479	-0.020	-0.020	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.020	0.007	16.138	-0.080	-0.080	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.057	-0.030	14.939	-0.073	-0.073	0.000	0.000	0.000	0.000
78	A	78	ASN	0	-0.068	-0.035	15.425	0.032	0.032	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.859	0.941	10.016	1.085	1.085	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.022	0.008	14.641	-0.041	-0.041	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.004	-0.007	17.968	-0.018	-0.018	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.017	0.010	20.066	0.018	0.018	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.034	-0.022	23.927	-0.022	-0.022	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.057	-0.054	26.643	0.014	0.014	0.000	0.000	0.000	0.000
85	A	85	SER	0	0.049	0.019	29.080	0.026	0.026	0.000	0.000	0.000	0.000
86	A	86	PRO	0	0.009	0.011	30.700	-0.013	-0.013	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.003	-0.010	32.006	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	88	PHE	0	-0.009	-0.006	27.054	-0.014	-0.014	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.050	0.044	26.762	-0.031	-0.031	0.000	0.000	0.000	0.000
90	A	90	THR	0	-0.042	-0.047	22.724	0.011	0.011	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.026	-0.006	25.060	-0.029	-0.029	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.004	0.004	22.921	-0.013	-0.013	0.000	0.000	0.000	0.000
93	A	93	THR	0	0.000	0.006	24.815	0.024	0.024	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.027	0.005	24.167	-0.035	-0.035	0.000	0.000	0.000	0.000
95	A	95	MET	0	-0.055	-0.014	25.225	0.012	0.012	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.003	0.014	24.693	-0.019	-0.019	0.000	0.000	0.000	0.000
97	A	97	PRO	0	0.043	0.011	23.387	0.031	0.031	0.000	0.000	0.000	0.000
98	A	98	TRP	0	0.004	0.006	22.776	0.015	0.015	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.094	-0.035	29.240	0.019	0.019	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.013	0.003	31.132	0.016	0.016	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.788	-0.873	32.412	-0.185	-0.185	0.000	0.000	0.000	0.000
102	A	102	PRO	0	0.016	-0.006	31.444	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	103	GLN	0	-0.036	-0.031	33.381	0.001	0.001	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.871	-0.932	36.041	-0.178	-0.178	0.000	0.000	0.000	0.000
105	A	105	MET	0	-0.015	-0.012	29.469	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	106	ASN	0	-0.022	-0.012	33.590	0.003	0.003	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.027	0.026	35.044	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	108	ILE	0	-0.007	-0.006	33.879	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.024	0.005	29.494	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.030	-0.026	33.576	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	GLN	0	-0.059	-0.016	36.720	0.010	0.010	0.000	0.000	0.000	0.000
112	A	112	SER	0	-0.037	-0.029	32.644	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	CYS	0	-0.030	0.020	30.722	-0.019	-0.019	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.022	0.027	33.799	0.017	0.017	0.000	0.000	0.000	0.000
115	A	115	GLN	0	0.000	-0.012	34.607	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	116	GLY	0	-0.006	-0.022	35.205	0.005	0.005	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.001	0.027	30.821	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	118	PHE	0	-0.040	-0.025	26.973	0.014	0.014	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.039	-0.017	26.945	0.015	0.015	0.000	0.000	0.000	0.000
120	A	120	ASN	0	0.024	-0.016	30.052	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	121	TYR	0	0.027	-0.023	27.564	0.007	0.007	0.000	0.000	0.000	0.000
122	A	122	HIS	0	0.013	0.006	34.175	0.018	0.018	0.000	0.000	0.000	0.000
123	A	123	HIS	0	-0.016	0.006	35.231	0.015	0.015	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.026	0.028	36.898	0.010	0.010	0.000	0.000	0.000	0.000
125	A	125	PRO	0	-0.003	-0.010	34.767	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	126	SER	0	0.003	0.015	33.054	-0.013	-0.013	0.000	0.000	0.000	0.000
127	A	127	THR	0	-0.024	-0.032	31.044	-0.016	-0.016	0.000	0.000	0.000	0.000
128	A	128	ASN	0	-0.004	-0.014	28.850	-0.015	-0.015	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.039	0.029	29.509	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	130	PHE	0	-0.038	-0.029	24.372	0.006	0.006	0.000	0.000	0.000	0.000
131	A	131	PHE	0	0.015	-0.001	19.574	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.035	0.030	18.632	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	133	ALA	0	-0.029	-0.020	17.198	0.035	0.035	0.000	0.000	0.000	0.000
134	A	134	ILE	0	0.010	0.001	15.654	-0.113	-0.113	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.016	0.006	11.816	0.056	0.056	0.000	0.000	0.000	0.000
136	A	136	MET	0	0.009	0.044	15.275	-0.028	-0.028	0.000	0.000	0.000	0.000
137	A	137	SER	0	0.038	-0.018	15.869	-0.060	-0.060	0.000	0.000	0.000	0.000
138	A	138	GLN	0	-0.014	-0.022	16.857	0.033	0.033	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.022	-0.005	18.834	0.073	0.073	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.069	-0.040	19.195	0.046	0.046	0.000	0.000	0.000	0.000
141	A	141	ILE	0	0.053	0.054	22.596	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.797	0.859	25.713	0.332	0.332	0.000	0.000	0.000	0.000
143	A	143	ILE	0	-0.019	-0.009	27.480	0.020	0.020	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.815	0.875	30.596	0.277	0.277	0.000	0.000	0.000	0.000
145	A	145	THR	0	-0.028	-0.027	30.797	-0.031	-0.031	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.760	-0.828	32.417	-0.233	-0.233	0.000	0.000	0.000	0.000
147	A	147	VAL	0	-0.009	-0.024	33.496	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	148	ILE	0	0.016	0.013	34.050	0.011	0.011	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.850	0.896	33.416	0.192	0.192	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.026	0.023	36.953	0.002	0.002	0.000	0.000	0.000	0.000
151	A	151	GLN	0	-0.036	-0.006	31.656	-0.014	-0.014	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.040	0.021	31.872	0.006	0.006	0.000	0.000	0.000	0.000
153	A	153	TYR	0	-0.062	-0.051	28.194	-0.024	-0.024	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.014	0.016	27.693	0.013	0.013	0.000	0.000	0.000	0.000
155	A	155	TRP	0	-0.014	-0.027	27.079	-0.034	-0.034	0.000	0.000	0.000	0.000
156	A	156	TYR	0	0.039	0.001	23.974	0.017	0.017	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.017	0.006	26.103	0.008	0.008	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.796	0.887	20.044	0.609	0.609	0.000	0.000	0.000	0.000
159	A	159	GLN	0	0.034	0.004	24.306	0.047	0.047	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.064	0.021	27.040	0.006	0.006	0.000	0.000	0.000	0.000
161	A	161	ASN	0	-0.119	-0.057	30.413	0.006	0.006	0.000	0.000	0.000	0.000
162	A	162	TYR	0	-0.006	0.005	30.153	0.016	0.016	0.000	0.000	0.000	0.000
163	A	163	VAL	0	-0.003	-0.009	31.989	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.827	-0.916	27.655	-0.379	-0.379	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.823	-0.875	30.824	-0.261	-0.261	0.000	0.000	0.000	0.000
166	A	166	GLY	0	-0.080	-0.039	32.660	0.010	0.010	0.000	0.000	0.000	0.000
167	A	180	GLU	-1	-0.805	-0.890	25.419	-0.399	-0.399	0.000	0.000	0.000	0.000
168	A	181	THR	0	-0.040	-0.034	26.020	0.023	0.023	0.000	0.000	0.000	0.000
169	A	182	ARG	1	0.800	0.892	21.025	0.471	0.471	0.000	0.000	0.000	0.000
170	A	183	GLU	-1	-0.759	-0.838	20.690	-0.409	-0.409	0.000	0.000	0.000	0.000
171	A	184	PHE	0	-0.015	-0.018	19.958	-0.071	-0.071	0.000	0.000	0.000	0.000
172	A	185	GLN	0	-0.009	-0.001	17.250	0.100	0.100	0.000	0.000	0.000	0.000
173	A	186	LEU	0	0.021	0.014	22.057	-0.013	-0.013	0.000	0.000	0.000	0.000
174	A	187	SER	0	0.022	-0.010	24.400	0.039	0.039	0.000	0.000	0.000	0.000
175	A	188	ASP	-1	-0.806	-0.878	25.503	-0.328	-0.328	0.000	0.000	0.000	0.000
176	A	189	LEU	0	-0.057	-0.018	22.427	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	190	ILE	0	-0.019	0.023	19.367	0.014	0.014	0.000	0.000	0.000	0.000
178	A	191	HIS	0	0.005	0.005	12.440	-0.107	-0.107	0.000	0.000	0.000	0.000
179	A	192	TYR	0	0.019	-0.027	14.718	-0.040	-0.040	0.000	0.000	0.000	0.000
180	A	193	PRO	0	-0.011	-0.013	10.173	0.026	0.026	0.000	0.000	0.000	0.000
181	A	194	ILE	0	-0.004	0.029	12.240	0.055	0.055	0.000	0.000	0.000	0.000
182	A	195	VAL	0	-0.028	-0.004	11.556	-0.110	-0.110	0.000	0.000	0.000	0.000
183	A	196	ALA	0	0.003	-0.022	12.417	0.022	0.022	0.000	0.000	0.000	0.000
184	A	197	LEU	0	0.005	0.021	15.226	0.001	0.001	0.000	0.000	0.000	0.000
185	A	198	GLY	0	0.018	-0.005	18.629	0.021	0.021	0.000	0.000	0.000	0.000
186	A	199	SER	0	0.030	0.026	21.842	0.004	0.004	0.000	0.000	0.000	0.000
187	A	200	CYS	0	-0.017	-0.016	25.671	-0.022	-0.022	0.000	0.000	0.000	0.000
188	A	201	HIS	0	-0.032	0.004	28.073	0.019	0.019	0.000	0.000	0.000	0.000
189	A	202	LEU	0	-0.036	-0.006	25.813	0.010	0.010	0.000	0.000	0.000	0.000
190	A	203	THR	0	0.035	0.018	29.847	0.017	0.017	0.000	0.000	0.000	0.000
191	A	204	ARG	1	0.939	0.963	30.508	0.161	0.161	0.000	0.000	0.000	0.000

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