FMO DATABASE

FMODB ID: R9RV8

Calculation Name: 2B34-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2B34

Chain ID: A

ChEMBL ID:

UniProt ID: Q20062

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	OptH
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. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2112255.109905
FMO2-HF: Nuclear repulsion	2038921.065075
FMO2-HF: Total energy	-73334.04483
FMO2-MP2: Total energy	-73549.785611

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:8:ALA)

Summations of interaction energy for fragment #1(A:8:ALA)

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.
-6.83	-2.06	3.729	-3.332	-5.165	-0.02

Interaction energy analysis for fragmet #1(A:8:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.026 / q_NPA : 0.015

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	10	ILE	0	0.018	0.033	3.812	-1.240	0.644	-0.028	-0.888	-0.967	0.001
4	A	11	ASN	0	0.044	0.023	6.083	0.147	0.147	0.000	0.000	0.000	0.000
5	A	12	PRO	0	0.026	-0.016	9.612	-0.054	-0.054	0.000	0.000	0.000	0.000
6	A	13	THR	0	-0.058	-0.026	11.323	0.007	0.007	0.000	0.000	0.000	0.000
7	A	14	ASN	0	0.034	0.025	5.928	-0.227	-0.227	0.000	0.000	0.000	0.000
8	A	15	SER	0	0.034	0.003	7.872	-0.179	-0.179	0.000	0.000	0.000	0.000
9	A	16	ALA	0	0.037	0.020	9.403	0.080	0.080	0.000	0.000	0.000	0.000
10	A	17	LEU	0	-0.049	-0.006	10.938	-0.083	-0.083	0.000	0.000	0.000	0.000
11	A	18	PHE	0	0.023	-0.017	13.171	0.046	0.046	0.000	0.000	0.000	0.000
12	A	19	VAL	0	0.026	0.000	14.928	-0.024	-0.024	0.000	0.000	0.000	0.000
13	A	20	CYS	0	0.007	0.008	17.819	0.000	0.000	0.000	0.000	0.000	0.000
14	A	21	ASP	-1	-0.730	-0.865	19.594	-0.179	-0.179	0.000	0.000	0.000	0.000
15	A	22	LEU	0	0.019	0.024	20.440	0.007	0.007	0.000	0.000	0.000	0.000
16	A	23	GLN	0	-0.027	-0.031	24.048	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	24	GLU	-1	-0.861	-0.948	27.700	-0.088	-0.088	0.000	0.000	0.000	0.000
18	A	25	LYS	1	0.848	0.929	31.103	0.085	0.085	0.000	0.000	0.000	0.000
19	A	26	PHE	0	0.025	0.019	27.220	0.001	0.001	0.000	0.000	0.000	0.000
20	A	27	ALA	0	-0.001	0.002	29.804	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	28	SER	0	-0.051	-0.017	30.873	0.000	0.000	0.000	0.000	0.000	0.000
22	A	29	ASN	0	-0.063	-0.042	30.852	0.003	0.003	0.000	0.000	0.000	0.000
23	A	30	ILE	0	0.007	0.007	24.903	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	31	LYS	1	0.884	0.950	26.071	0.134	0.134	0.000	0.000	0.000	0.000
25	A	32	TYR	0	0.050	0.043	24.726	-0.017	-0.017	0.000	0.000	0.000	0.000
26	A	33	PHE	0	0.061	0.048	25.410	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	34	PRO	0	0.028	0.002	26.060	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	35	GLU	-1	-0.823	-0.921	24.412	-0.135	-0.135	0.000	0.000	0.000	0.000
29	A	36	ILE	0	0.010	0.023	20.661	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	37	ILE	0	-0.005	0.021	21.659	-0.012	-0.012	0.000	0.000	0.000	0.000
31	A	38	THR	0	-0.018	-0.007	23.414	0.003	0.003	0.000	0.000	0.000	0.000
32	A	39	THR	0	-0.007	-0.018	18.271	0.010	0.010	0.000	0.000	0.000	0.000
33	A	40	SER	0	0.020	-0.014	18.597	-0.022	-0.022	0.000	0.000	0.000	0.000
34	A	41	ARG	1	0.809	0.893	19.481	0.098	0.098	0.000	0.000	0.000	0.000
35	A	42	ARG	1	0.888	0.959	19.480	0.152	0.152	0.000	0.000	0.000	0.000
36	A	43	LEU	0	0.023	0.009	13.213	0.002	0.002	0.000	0.000	0.000	0.000
37	A	44	ILE	0	0.005	0.014	16.885	0.003	0.003	0.000	0.000	0.000	0.000
38	A	45	ASP	-1	-0.815	-0.888	19.166	-0.092	-0.092	0.000	0.000	0.000	0.000
39	A	46	ALA	0	-0.002	-0.010	16.326	0.017	0.017	0.000	0.000	0.000	0.000
40	A	47	ALA	0	-0.003	-0.001	15.633	0.015	0.015	0.000	0.000	0.000	0.000
41	A	48	ARG	1	0.854	0.923	16.807	0.102	0.102	0.000	0.000	0.000	0.000
42	A	49	ILE	0	-0.075	-0.027	19.794	0.016	0.016	0.000	0.000	0.000	0.000
43	A	50	LEU	0	-0.061	-0.042	14.533	0.024	0.024	0.000	0.000	0.000	0.000
44	A	51	SER	0	-0.036	-0.009	16.950	0.019	0.019	0.000	0.000	0.000	0.000
45	A	52	ILE	0	-0.042	0.001	12.204	0.008	0.008	0.000	0.000	0.000	0.000
46	A	53	PRO	0	-0.009	-0.008	14.027	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	54	THR	0	0.006	0.005	15.044	-0.040	-0.040	0.000	0.000	0.000	0.000
48	A	55	ILE	0	-0.011	-0.005	16.703	0.025	0.025	0.000	0.000	0.000	0.000
49	A	56	VAL	0	0.018	0.018	18.134	-0.023	-0.023	0.000	0.000	0.000	0.000
50	A	57	THR	0	-0.022	-0.012	20.159	0.005	0.005	0.000	0.000	0.000	0.000
51	A	58	GLU	-1	-0.760	-0.862	22.376	-0.109	-0.109	0.000	0.000	0.000	0.000
52	A	59	GLN	0	0.025	0.013	25.471	0.001	0.001	0.000	0.000	0.000	0.000
53	A	60	TYR	0	-0.015	-0.019	26.935	0.008	0.008	0.000	0.000	0.000	0.000
54	A	61	PRO	0	0.107	0.045	29.167	0.003	0.003	0.000	0.000	0.000	0.000
55	A	62	LYS	1	0.915	0.977	31.489	0.069	0.069	0.000	0.000	0.000	0.000
56	A	63	GLY	0	-0.042	-0.020	34.015	0.004	0.004	0.000	0.000	0.000	0.000
57	A	64	LEU	0	-0.060	-0.045	28.788	0.002	0.002	0.000	0.000	0.000	0.000
58	A	65	GLY	0	0.035	0.032	31.477	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	66	HIS	0	-0.036	-0.026	29.687	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	67	THR	0	-0.044	-0.055	24.553	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	68	VAL	0	-0.014	-0.012	26.811	0.009	0.009	0.000	0.000	0.000	0.000
62	A	69	PRO	0	0.034	0.013	27.631	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	70	THR	0	0.064	0.028	27.227	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	71	LEU	0	-0.023	-0.005	22.252	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	72	LYS	1	0.961	0.974	24.520	0.083	0.083	0.000	0.000	0.000	0.000
66	A	73	GLU	-1	-0.954	-0.971	26.725	-0.070	-0.070	0.000	0.000	0.000	0.000
67	A	74	GLY	0	-0.023	0.002	24.511	0.006	0.006	0.000	0.000	0.000	0.000
68	A	75	LEU	0	-0.024	-0.006	21.550	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	76	ALA	0	0.015	0.004	21.099	0.011	0.011	0.000	0.000	0.000	0.000
70	A	77	GLU	-1	-0.933	-0.956	23.066	-0.037	-0.037	0.000	0.000	0.000	0.000
71	A	78	ASN	0	-0.033	-0.011	24.487	0.001	0.001	0.000	0.000	0.000	0.000
72	A	79	THR	0	-0.049	-0.035	21.160	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	80	PRO	0	-0.016	0.003	21.032	0.003	0.003	0.000	0.000	0.000	0.000
74	A	81	ILE	0	0.000	-0.011	22.527	-0.013	-0.013	0.000	0.000	0.000	0.000
75	A	82	PHE	0	-0.014	-0.006	21.239	0.009	0.009	0.000	0.000	0.000	0.000
76	A	83	ASP	-1	-0.912	-0.947	24.924	-0.100	-0.100	0.000	0.000	0.000	0.000
77	A	84	LYS	1	0.817	0.909	21.300	0.175	0.175	0.000	0.000	0.000	0.000
78	A	85	THR	0	-0.008	-0.017	26.743	0.000	0.000	0.000	0.000	0.000	0.000
79	A	86	LYS	1	0.991	0.996	21.952	0.162	0.162	0.000	0.000	0.000	0.000
80	A	87	PHE	0	0.052	0.014	22.759	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	88	SER	0	-0.051	-0.033	18.266	-0.013	-0.013	0.000	0.000	0.000	0.000
82	A	89	MET	0	-0.010	-0.013	16.864	0.007	0.007	0.000	0.000	0.000	0.000
83	A	90	CYS	0	-0.053	0.005	15.604	0.007	0.007	0.000	0.000	0.000	0.000
84	A	91	ILE	0	-0.038	-0.007	18.223	0.015	0.015	0.000	0.000	0.000	0.000
85	A	92	PRO	0	0.083	0.032	20.824	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	93	PRO	0	-0.004	0.000	22.158	0.004	0.004	0.000	0.000	0.000	0.000
87	A	94	THR	0	-0.057	-0.031	17.408	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	95	GLU	-1	-0.927	-0.974	17.324	-0.109	-0.109	0.000	0.000	0.000	0.000
89	A	96	ASP	-1	-0.898	-0.960	17.407	-0.043	-0.043	0.000	0.000	0.000	0.000
90	A	97	THR	0	-0.069	-0.038	14.763	0.021	0.021	0.000	0.000	0.000	0.000
91	A	98	LEU	0	0.007	-0.005	12.118	0.001	0.001	0.000	0.000	0.000	0.000
92	A	99	LYS	1	0.954	0.988	12.826	0.050	0.050	0.000	0.000	0.000	0.000
93	A	100	LYS	1	0.913	0.965	14.578	0.035	0.035	0.000	0.000	0.000	0.000
94	A	101	VAL	0	-0.076	-0.014	9.773	0.042	0.042	0.000	0.000	0.000	0.000
95	A	102	GLN	0	0.009	-0.007	5.977	0.126	0.126	0.000	0.000	0.000	0.000
96	A	103	ASN	0	-0.028	-0.009	3.132	-1.916	-0.921	0.089	-0.430	-0.654	-0.004
97	A	104	VAL	0	0.039	0.023	6.004	0.181	0.181	0.000	0.000	0.000	0.000
98	A	105	ILE	0	-0.005	0.008	7.829	-0.144	-0.144	0.000	0.000	0.000	0.000
99	A	106	LEU	0	-0.012	-0.001	9.685	0.103	0.103	0.000	0.000	0.000	0.000
100	A	107	VAL	0	-0.011	-0.005	12.414	-0.016	-0.016	0.000	0.000	0.000	0.000
101	A	108	GLY	0	0.027	0.007	15.794	0.016	0.016	0.000	0.000	0.000	0.000
102	A	109	ILE	0	-0.029	-0.037	19.132	-0.013	-0.013	0.000	0.000	0.000	0.000
103	A	110	GLU	-1	-0.885	-0.930	21.484	-0.176	-0.176	0.000	0.000	0.000	0.000
104	A	111	ALA	0	0.031	-0.001	18.682	-0.014	-0.014	0.000	0.000	0.000	0.000
105	A	112	HIS	0	0.045	0.010	18.513	-0.036	-0.036	0.000	0.000	0.000	0.000
106	A	113	VAL	0	-0.024	-0.014	21.034	0.011	0.011	0.000	0.000	0.000	0.000
107	A	115	VAL	0	0.020	0.031	15.075	-0.019	-0.019	0.000	0.000	0.000	0.000
108	A	116	LEU	0	-0.007	0.021	15.305	-0.048	-0.048	0.000	0.000	0.000	0.000
109	A	117	GLN	0	-0.008	-0.015	16.089	-0.023	-0.023	0.000	0.000	0.000	0.000
110	A	118	THR	0	0.006	-0.011	13.962	0.011	0.011	0.000	0.000	0.000	0.000
111	A	119	THR	0	-0.028	-0.026	10.960	-0.041	-0.041	0.000	0.000	0.000	0.000
112	A	120	TYR	0	0.012	-0.008	12.013	-0.058	-0.058	0.000	0.000	0.000	0.000
113	A	121	ASP	-1	-0.767	-0.856	13.893	-0.243	-0.243	0.000	0.000	0.000	0.000
114	A	122	LEU	0	-0.056	-0.048	10.240	0.022	0.022	0.000	0.000	0.000	0.000
115	A	123	LEU	0	-0.028	-0.018	7.608	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	124	GLU	-1	-0.949	-0.963	10.264	-0.241	-0.241	0.000	0.000	0.000	0.000
117	A	125	ARG	1	0.830	0.920	12.741	0.255	0.255	0.000	0.000	0.000	0.000
118	A	126	GLY	0	-0.019	0.003	9.394	0.065	0.065	0.000	0.000	0.000	0.000
119	A	127	LEU	0	-0.077	-0.018	7.538	0.018	0.018	0.000	0.000	0.000	0.000
120	A	128	ASN	0	-0.030	-0.021	2.617	-2.580	-1.189	1.889	-1.308	-1.972	-0.013
121	A	129	VAL	0	0.013	0.007	4.609	0.194	0.208	-0.001	-0.008	-0.004	0.000
122	A	130	HIS	0	-0.020	-0.008	2.503	-0.259	0.245	0.464	-0.274	-0.693	-0.001
123	A	131	VAL	0	0.040	0.006	7.150	0.198	0.198	0.000	0.000	0.000	0.000
124	A	132	VAL	0	0.001	0.007	10.790	-0.015	-0.015	0.000	0.000	0.000	0.000
125	A	133	VAL	0	0.038	0.010	13.069	0.066	0.066	0.000	0.000	0.000	0.000
126	A	134	ASP	-1	-0.797	-0.892	15.373	-0.275	-0.275	0.000	0.000	0.000	0.000
127	A	135	ALA	0	-0.032	-0.038	16.493	0.035	0.035	0.000	0.000	0.000	0.000
128	A	136	VAL	0	0.038	0.040	15.125	0.009	0.009	0.000	0.000	0.000	0.000
129	A	137	SER	0	-0.005	-0.043	18.376	0.004	0.004	0.000	0.000	0.000	0.000
130	A	138	SER	0	0.017	0.001	21.663	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	139	ARG	1	1.007	1.015	24.357	0.129	0.129	0.000	0.000	0.000	0.000
132	A	140	SER	0	-0.037	-0.017	27.204	0.008	0.008	0.000	0.000	0.000	0.000
133	A	141	HIS	0	0.086	0.014	25.487	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	142	THR	0	0.028	0.014	24.391	-0.014	-0.014	0.000	0.000	0.000	0.000
135	A	143	ASP	-1	-0.874	-0.941	24.026	-0.182	-0.182	0.000	0.000	0.000	0.000
136	A	144	ARG	1	0.779	0.877	19.532	0.230	0.230	0.000	0.000	0.000	0.000
137	A	145	HIS	0	-0.008	0.000	19.666	-0.029	-0.029	0.000	0.000	0.000	0.000
138	A	146	PHE	0	0.014	-0.023	19.375	-0.023	-0.023	0.000	0.000	0.000	0.000
139	A	147	ALA	0	-0.008	0.028	18.506	-0.015	-0.015	0.000	0.000	0.000	0.000
140	A	148	PHE	0	0.049	0.012	15.048	-0.032	-0.032	0.000	0.000	0.000	0.000
141	A	149	LYS	1	0.930	0.974	14.390	0.257	0.257	0.000	0.000	0.000	0.000
142	A	150	GLN	0	-0.001	-0.011	15.579	-0.016	-0.016	0.000	0.000	0.000	0.000
143	A	151	MET	0	-0.029	-0.005	12.142	-0.034	-0.034	0.000	0.000	0.000	0.000
144	A	152	GLU	-1	-0.909	-0.957	10.620	-0.595	-0.595	0.000	0.000	0.000	0.000
145	A	153	GLN	0	-0.104	-0.050	11.432	-0.030	-0.030	0.000	0.000	0.000	0.000
146	A	154	ALA	0	-0.020	-0.001	12.312	0.012	0.012	0.000	0.000	0.000	0.000
147	A	155	GLY	0	0.013	0.017	8.403	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	156	ALA	0	-0.049	-0.016	6.596	-0.337	-0.337	0.000	0.000	0.000	0.000
149	A	157	ILE	0	-0.011	-0.014	2.290	-0.357	-0.375	1.316	-0.424	-0.875	-0.003
150	A	158	LEU	0	-0.033	-0.003	6.776	0.153	0.153	0.000	0.000	0.000	0.000
151	A	159	THR	0	0.014	0.009	8.246	0.055	0.055	0.000	0.000	0.000	0.000
152	A	160	THR	0	0.035	0.009	10.306	0.088	0.088	0.000	0.000	0.000	0.000
153	A	161	SER	0	-0.012	-0.033	12.745	-0.025	-0.025	0.000	0.000	0.000	0.000
154	A	162	GLU	-1	-0.945	-0.973	14.668	-0.157	-0.157	0.000	0.000	0.000	0.000
155	A	163	ALA	0	0.021	0.016	11.152	0.025	0.025	0.000	0.000	0.000	0.000
156	A	164	THR	0	-0.038	-0.028	9.444	-0.062	-0.062	0.000	0.000	0.000	0.000
157	A	165	ILE	0	-0.020	-0.014	11.222	0.026	0.026	0.000	0.000	0.000	0.000
158	A	166	LEU	0	0.013	-0.008	14.206	0.045	0.045	0.000	0.000	0.000	0.000
159	A	167	GLY	0	-0.019	0.001	10.236	0.065	0.065	0.000	0.000	0.000	0.000
160	A	168	LEU	0	-0.055	-0.021	9.639	0.080	0.080	0.000	0.000	0.000	0.000
161	A	169	VAL	0	-0.009	-0.005	11.480	0.079	0.079	0.000	0.000	0.000	0.000
162	A	170	GLY	0	-0.025	0.000	12.906	0.055	0.055	0.000	0.000	0.000	0.000
163	A	171	GLY	0	0.016	-0.007	13.704	0.031	0.031	0.000	0.000	0.000	0.000
164	A	172	SER	0	-0.018	-0.022	17.409	-0.017	-0.017	0.000	0.000	0.000	0.000
165	A	173	ASP	-1	-0.907	-0.945	20.575	0.081	0.081	0.000	0.000	0.000	0.000
166	A	174	HIS	0	-0.015	0.013	16.447	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	175	PRO	0	0.021	0.000	19.638	-0.018	-0.018	0.000	0.000	0.000	0.000
168	A	176	LYS	1	0.945	0.968	19.878	-0.014	-0.014	0.000	0.000	0.000	0.000
169	A	177	PHE	0	0.021	0.022	19.254	-0.019	-0.019	0.000	0.000	0.000	0.000
170	A	178	LYS	1	0.907	0.930	21.040	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	179	GLU	-1	-0.922	-0.963	22.948	-0.025	-0.025	0.000	0.000	0.000	0.000
172	A	180	VAL	0	0.036	0.010	17.808	-0.010	-0.010	0.000	0.000	0.000	0.000
173	A	181	GLN	0	0.045	0.028	20.652	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	182	LYS	1	0.912	0.951	22.378	0.029	0.029	0.000	0.000	0.000	0.000
175	A	183	LEU	0	-0.024	-0.005	19.634	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	184	ILE	0	-0.039	-0.010	18.452	-0.012	-0.012	0.000	0.000	0.000	0.000
177	A	185	LEU	0	-0.028	0.010	21.908	0.004	0.004	0.000	0.000	0.000	0.000
178	A	186	THR	0	-0.004	0.001	25.347	0.001	0.001	0.000	0.000	0.000	0.000
179	A	187	SER	0	0.084	0.029	22.405	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	188	ALA	0	-0.033	-0.011	20.124	0.008	0.008	0.000	0.000	0.000	0.000
181	A	189	PRO	0	-0.021	-0.013	22.106	0.003	0.003	0.000	0.000	0.000	0.000
182	A	190	ASP	-1	-0.848	-0.916	22.988	-0.174	-0.174	0.000	0.000	0.000	0.000
183	A	191	THR	0	-0.026	-0.012	21.212	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	192	GLY	0	0.039	0.014	23.577	-0.009	-0.009	0.000	0.000	0.000	0.000
185	A	193	LEU	0	-0.073	-0.030	17.905	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	194	VAL	0	-0.001	0.008	20.547	-0.013	-0.013	0.000	0.000	0.000	0.000
187	A	195	PRO	0	-0.009	-0.006	22.070	0.014	0.014	0.000	0.000	0.000	0.000
188	A	196	LEU	0	-0.012	0.001	25.339	0.004	0.004	0.000	0.000	0.000	0.000
189	A	197	SER	0	-0.001	-0.011	28.007	0.001	0.001	0.000	0.000	0.000	0.000
190	A	198	LYN	0	0.019	0.011	29.472	0.005	0.005	0.000	0.000	0.000	0.000
191	A	199	LEU	0	-0.005	0.011	33.284	-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:8:ALA)