FMO DATABASE

FMODB ID: V5K11

Calculation Name: 4U4H-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4U4H

Chain ID: A

ChEMBL ID:

UniProt ID: P10205

Base Structure: X-ray

Registration Date: 2023-06-22

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	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	201
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2215794.58507
FMO2-HF: Nuclear repulsion	2136851.78699
FMO2-HF: Total energy	-78942.798079
FMO2-MP2: Total energy	-79170.453861

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:-10:MET)

Summations of interaction energy for fragment #1(A:-10: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.
-1.068	1.406	-0.018	-1.221	-1.235	0.005

Interaction energy analysis for fragmet #1(A:-10:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / q_NPA : -0.002

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	SER	0	-0.011	0.000	3.817	-0.389	2.085	-0.018	-1.221	-1.235	0.005
4	A	-7	HIS	0	0.033	0.013	5.773	-0.264	-0.264	0.000	0.000	0.000	0.000
5	A	-6	PRO	0	0.082	0.037	8.342	0.092	0.092	0.000	0.000	0.000	0.000
6	A	-5	GLN	0	-0.039	-0.037	11.546	0.046	0.046	0.000	0.000	0.000	0.000
7	A	-4	PHE	0	-0.042	-0.019	11.105	0.085	0.085	0.000	0.000	0.000	0.000
8	A	-3	GLU	-1	-0.933	-0.947	11.330	-0.222	-0.222	0.000	0.000	0.000	0.000
9	A	-2	LYS	1	0.827	0.924	14.066	0.196	0.196	0.000	0.000	0.000	0.000
10	A	-1	GLY	0	0.035	0.026	17.129	0.039	0.039	0.000	0.000	0.000	0.000
11	A	0	SER	0	-0.023	-0.020	18.823	-0.022	-0.022	0.000	0.000	0.000	0.000
12	A	1	MET	0	-0.057	-0.018	20.815	0.002	0.002	0.000	0.000	0.000	0.000
13	A	2	GLU	-1	-0.825	-0.923	20.030	0.207	0.207	0.000	0.000	0.000	0.000
14	A	3	LEU	0	-0.044	-0.016	24.323	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	4	SER	0	0.004	0.006	26.965	0.003	0.003	0.000	0.000	0.000	0.000
16	A	5	TYR	0	-0.018	-0.016	25.963	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	6	ALA	0	-0.048	-0.018	29.642	0.012	0.012	0.000	0.000	0.000	0.000
18	A	7	THR	0	-0.028	-0.017	31.921	0.004	0.004	0.000	0.000	0.000	0.000
19	A	8	THR	0	0.017	0.005	30.820	0.000	0.000	0.000	0.000	0.000	0.000
20	A	9	MET	0	-0.047	-0.017	33.185	0.000	0.000	0.000	0.000	0.000	0.000
21	A	10	HIS	0	0.048	0.029	32.927	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	11	TYR	0	-0.087	-0.098	37.519	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	12	ARG	1	0.898	0.940	39.741	-0.025	-0.025	0.000	0.000	0.000	0.000
24	A	13	ASP	-1	-0.872	-0.928	38.518	0.023	0.023	0.000	0.000	0.000	0.000
25	A	14	VAL	0	-0.005	0.018	35.141	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	15	VAL	0	-0.034	-0.019	30.900	0.005	0.005	0.000	0.000	0.000	0.000
27	A	16	PHE	0	0.010	-0.008	32.993	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	17	TYR	0	-0.010	-0.013	28.272	0.005	0.005	0.000	0.000	0.000	0.000
29	A	18	VAL	0	0.021	0.014	32.300	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	19	THR	0	0.025	0.004	32.892	0.008	0.008	0.000	0.000	0.000	0.000
31	A	20	THR	0	0.040	-0.005	33.108	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	21	ASP	-1	-0.901	-0.951	35.402	0.069	0.069	0.000	0.000	0.000	0.000
33	A	22	ARG	1	0.859	0.948	37.724	-0.076	-0.076	0.000	0.000	0.000	0.000
34	A	23	ASN	0	0.017	0.007	38.809	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	24	ARG	1	0.952	0.969	33.340	-0.055	-0.055	0.000	0.000	0.000	0.000
36	A	25	ALA	0	-0.003	0.011	35.647	0.006	0.006	0.000	0.000	0.000	0.000
37	A	26	TYR	0	0.003	0.008	31.257	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	27	PHE	0	0.027	0.015	32.252	0.004	0.004	0.000	0.000	0.000	0.000
39	A	28	VAL	0	0.026	0.019	27.597	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	29	CYS	0	-0.030	-0.002	30.581	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	30	GLY	0	0.107	0.043	30.915	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	31	GLY	0	-0.005	0.004	26.788	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	32	CYS	0	-0.162	-0.065	26.732	0.000	0.000	0.000	0.000	0.000	0.000
44	A	33	VAL	0	0.015	-0.003	27.563	0.006	0.006	0.000	0.000	0.000	0.000
45	A	34	TYR	0	0.026	-0.015	30.389	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	35	SER	0	-0.027	-0.028	33.830	0.010	0.010	0.000	0.000	0.000	0.000
47	A	36	VAL	0	0.012	0.009	35.573	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	37	GLY	0	0.005	0.000	39.001	0.006	0.006	0.000	0.000	0.000	0.000
49	A	38	ARG	1	0.841	0.918	40.904	-0.052	-0.052	0.000	0.000	0.000	0.000
50	A	39	PRO	0	-0.001	0.013	43.683	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	40	CYS	0	0.008	-0.005	47.036	0.003	0.003	0.000	0.000	0.000	0.000
52	A	41	ALA	0	0.010	-0.010	49.393	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	42	SER	0	-0.027	-0.018	52.135	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	43	GLN	0	-0.006	0.016	51.085	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	44	PRO	0	-0.005	-0.016	47.603	0.002	0.002	0.000	0.000	0.000	0.000
56	A	45	GLY	0	0.027	0.024	44.172	0.000	0.000	0.000	0.000	0.000	0.000
57	A	46	GLU	-1	-0.969	-0.979	40.948	0.032	0.032	0.000	0.000	0.000	0.000
58	A	47	ILE	0	-0.008	0.002	39.427	0.003	0.003	0.000	0.000	0.000	0.000
59	A	48	ALA	0	-0.009	-0.002	35.824	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	49	LYS	1	0.804	0.906	33.701	0.014	0.014	0.000	0.000	0.000	0.000
61	A	50	PHE	0	-0.001	-0.016	28.942	0.000	0.000	0.000	0.000	0.000	0.000
62	A	51	GLY	0	0.044	0.012	26.890	0.002	0.002	0.000	0.000	0.000	0.000
63	A	52	LEU	0	0.003	0.014	22.629	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	53	VAL	0	-0.025	-0.007	26.997	0.003	0.003	0.000	0.000	0.000	0.000
65	A	54	VAL	0	0.016	0.008	28.579	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	55	ARG	1	0.801	0.837	30.446	0.057	0.057	0.000	0.000	0.000	0.000
67	A	56	GLY	0	0.032	0.015	31.640	0.003	0.003	0.000	0.000	0.000	0.000
68	A	57	THR	0	-0.012	-0.006	30.232	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	58	GLY	0	-0.007	0.003	30.116	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	59	PRO	0	-0.037	-0.023	30.323	0.005	0.005	0.000	0.000	0.000	0.000
71	A	60	ASP	-1	-0.901	-0.953	31.811	-0.061	-0.061	0.000	0.000	0.000	0.000
72	A	61	ASP	-1	-0.818	-0.899	34.397	-0.094	-0.094	0.000	0.000	0.000	0.000
73	A	62	ARG	1	0.873	0.918	34.519	0.062	0.062	0.000	0.000	0.000	0.000
74	A	63	VAL	0	0.004	0.013	34.528	0.005	0.005	0.000	0.000	0.000	0.000
75	A	64	VAL	0	0.036	0.029	30.768	0.002	0.002	0.000	0.000	0.000	0.000
76	A	65	ALA	0	-0.007	-0.004	34.017	0.005	0.005	0.000	0.000	0.000	0.000
77	A	66	ASN	0	-0.029	-0.041	35.606	0.008	0.008	0.000	0.000	0.000	0.000
78	A	67	TYR	0	-0.015	-0.011	35.295	0.004	0.004	0.000	0.000	0.000	0.000
79	A	68	VAL	0	0.077	0.038	33.692	0.003	0.003	0.000	0.000	0.000	0.000
80	A	69	ARG	1	0.848	0.918	36.967	0.049	0.049	0.000	0.000	0.000	0.000
81	A	70	SER	0	-0.117	-0.069	40.197	0.003	0.003	0.000	0.000	0.000	0.000
82	A	71	GLU	-1	-0.775	-0.880	38.069	-0.061	-0.061	0.000	0.000	0.000	0.000
83	A	72	LEU	0	-0.013	-0.010	37.894	0.003	0.003	0.000	0.000	0.000	0.000
84	A	73	ARG	1	0.905	0.949	41.411	0.044	0.044	0.000	0.000	0.000	0.000
85	A	74	GLN	0	-0.048	-0.016	43.950	0.002	0.002	0.000	0.000	0.000	0.000
86	A	75	ARG	1	0.820	0.906	38.158	0.059	0.059	0.000	0.000	0.000	0.000
87	A	76	GLY	0	-0.024	0.005	44.449	0.002	0.002	0.000	0.000	0.000	0.000
88	A	77	LEU	0	-0.055	-0.024	41.132	0.004	0.004	0.000	0.000	0.000	0.000
89	A	86	ASP	-1	-0.907	-0.949	39.235	-0.023	-0.023	0.000	0.000	0.000	0.000
90	A	87	GLU	-1	-0.778	-0.867	33.952	-0.044	-0.044	0.000	0.000	0.000	0.000
91	A	88	VAL	0	-0.021	0.003	33.671	0.004	0.004	0.000	0.000	0.000	0.000
92	A	89	PHE	0	0.015	-0.001	30.609	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	90	LEU	0	0.058	0.011	25.639	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	91	ASP	-1	-0.718	-0.823	30.211	-0.020	-0.020	0.000	0.000	0.000	0.000
95	A	92	SER	0	-0.023	-0.018	32.789	0.000	0.000	0.000	0.000	0.000	0.000
96	A	93	VAL	0	-0.007	-0.004	30.317	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	94	CYS	0	-0.026	0.006	31.091	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	95	LEU	0	-0.019	0.008	33.175	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	96	LEU	0	-0.040	-0.007	34.361	0.000	0.000	0.000	0.000	0.000	0.000
100	A	97	ASN	0	-0.044	-0.009	31.861	0.000	0.000	0.000	0.000	0.000	0.000
101	A	98	PRO	0	0.022	0.007	35.432	0.005	0.005	0.000	0.000	0.000	0.000
102	A	99	ASN	0	-0.088	-0.055	34.693	0.007	0.007	0.000	0.000	0.000	0.000
103	A	100	VAL	0	-0.048	-0.009	34.335	0.005	0.005	0.000	0.000	0.000	0.000
104	A	101	SER	0	-0.072	-0.040	37.661	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	102	SER	0	-0.048	-0.038	39.733	0.002	0.002	0.000	0.000	0.000	0.000
106	A	103	GLU	-1	-0.800	-0.932	37.150	-0.015	-0.015	0.000	0.000	0.000	0.000
107	A	104	LEU	0	-0.032	-0.018	36.902	0.003	0.003	0.000	0.000	0.000	0.000
108	A	105	ASP	-1	-0.793	-0.882	37.193	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	106	VAL	0	0.003	0.007	32.375	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	107	ILE	0	0.000	-0.006	32.657	0.003	0.003	0.000	0.000	0.000	0.000
111	A	108	ASN	0	-0.070	-0.064	30.800	0.004	0.004	0.000	0.000	0.000	0.000
112	A	109	THR	0	-0.003	0.017	28.438	0.003	0.003	0.000	0.000	0.000	0.000
113	A	110	ASN	0	-0.028	-0.028	23.878	0.001	0.001	0.000	0.000	0.000	0.000
114	A	111	ASP	-1	-0.875	-0.927	22.659	-0.037	-0.037	0.000	0.000	0.000	0.000
115	A	112	VAL	0	0.003	-0.022	25.248	0.006	0.006	0.000	0.000	0.000	0.000
116	A	113	GLU	-1	-0.864	-0.924	26.366	-0.091	-0.091	0.000	0.000	0.000	0.000
117	A	114	VAL	0	-0.028	-0.020	27.821	0.009	0.009	0.000	0.000	0.000	0.000
118	A	115	LEU	0	0.021	-0.001	29.207	-0.011	-0.011	0.000	0.000	0.000	0.000
119	A	116	ASP	-1	-0.827	-0.877	31.813	-0.092	-0.092	0.000	0.000	0.000	0.000
120	A	117	GLU	-1	-0.814	-0.952	31.186	-0.131	-0.131	0.000	0.000	0.000	0.000
121	A	118	CYS	0	-0.037	0.011	31.416	-0.012	-0.012	0.000	0.000	0.000	0.000
122	A	119	LEU	0	0.007	-0.007	30.438	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	120	ALA	0	0.011	0.000	27.526	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	121	GLU	-1	-0.932	-0.958	27.192	-0.172	-0.172	0.000	0.000	0.000	0.000
125	A	122	TYR	0	-0.019	-0.024	28.290	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	123	CYS	0	-0.082	-0.039	25.198	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	124	THR	0	-0.017	-0.006	23.156	-0.015	-0.015	0.000	0.000	0.000	0.000
128	A	125	SER	0	-0.063	-0.055	23.923	-0.021	-0.021	0.000	0.000	0.000	0.000
129	A	126	LEU	0	-0.037	-0.016	22.374	-0.011	-0.011	0.000	0.000	0.000	0.000
130	A	127	ARG	1	0.984	0.988	26.699	0.182	0.182	0.000	0.000	0.000	0.000
131	A	128	THR	0	-0.031	-0.012	25.562	-0.024	-0.024	0.000	0.000	0.000	0.000
132	A	129	SER	0	0.009	0.039	27.736	0.010	0.010	0.000	0.000	0.000	0.000
133	A	130	PRO	0	-0.025	-0.017	27.496	-0.015	-0.015	0.000	0.000	0.000	0.000
134	A	131	GLY	0	0.080	0.023	27.874	0.012	0.012	0.000	0.000	0.000	0.000
135	A	132	VAL	0	-0.066	-0.030	23.586	-0.017	-0.017	0.000	0.000	0.000	0.000
136	A	133	LEU	0	0.010	0.011	21.853	0.019	0.019	0.000	0.000	0.000	0.000
137	A	134	ILE	0	-0.023	-0.018	21.999	-0.024	-0.024	0.000	0.000	0.000	0.000
138	A	135	SER	0	0.017	0.001	19.382	0.014	0.014	0.000	0.000	0.000	0.000
139	A	136	GLY	0	0.026	0.009	19.748	-0.018	-0.018	0.000	0.000	0.000	0.000
140	A	137	LEU	0	-0.040	0.003	21.317	0.018	0.018	0.000	0.000	0.000	0.000
141	A	138	ARG	1	0.959	0.980	13.844	-0.237	-0.237	0.000	0.000	0.000	0.000
142	A	139	VAL	0	0.021	0.014	20.871	0.009	0.009	0.000	0.000	0.000	0.000
143	A	140	ARG	1	0.785	0.900	18.309	-0.255	-0.255	0.000	0.000	0.000	0.000
144	A	141	ALA	0	0.019	0.002	21.315	0.004	0.004	0.000	0.000	0.000	0.000
145	A	142	GLN	0	-0.026	-0.018	21.137	-0.024	-0.024	0.000	0.000	0.000	0.000
146	A	143	ASP	-1	-0.860	-0.932	19.280	0.327	0.327	0.000	0.000	0.000	0.000
147	A	144	ARG	1	0.845	0.942	22.868	-0.187	-0.187	0.000	0.000	0.000	0.000
148	A	145	ILE	0	0.013	0.007	21.984	-0.012	-0.012	0.000	0.000	0.000	0.000
149	A	146	ILE	0	-0.047	-0.019	23.284	0.005	0.005	0.000	0.000	0.000	0.000
150	A	147	GLU	-1	-0.833	-0.934	17.730	0.203	0.203	0.000	0.000	0.000	0.000
151	A	148	LEU	0	-0.020	-0.010	21.807	-0.016	-0.016	0.000	0.000	0.000	0.000
152	A	149	PHE	0	0.005	-0.012	16.060	0.009	0.009	0.000	0.000	0.000	0.000
153	A	150	GLU	-1	-0.846	-0.938	19.973	-0.092	-0.092	0.000	0.000	0.000	0.000
154	A	151	HIS	0	-0.046	-0.027	15.420	-0.067	-0.067	0.000	0.000	0.000	0.000
155	A	152	PRO	0	0.018	0.020	17.731	0.007	0.007	0.000	0.000	0.000	0.000
156	A	153	THR	0	-0.013	-0.016	15.800	-0.058	-0.058	0.000	0.000	0.000	0.000
157	A	154	ILE	0	-0.005	0.007	17.699	0.038	0.038	0.000	0.000	0.000	0.000
158	A	155	VAL	0	0.019	0.015	17.375	-0.050	-0.050	0.000	0.000	0.000	0.000
159	A	156	ASN	0	-0.016	-0.005	20.007	0.046	0.046	0.000	0.000	0.000	0.000
160	A	157	VAL	0	0.004	0.002	22.383	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	158	SER	0	-0.045	-0.012	24.833	0.009	0.009	0.000	0.000	0.000	0.000
162	A	159	SER	0	-0.010	-0.020	22.643	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	160	HIS	0	0.006	0.000	18.615	-0.025	-0.025	0.000	0.000	0.000	0.000
164	A	161	PHE	0	-0.036	-0.015	17.682	-0.039	-0.039	0.000	0.000	0.000	0.000
165	A	162	VAL	0	0.014	0.010	13.941	0.040	0.040	0.000	0.000	0.000	0.000
166	A	163	TYR	0	0.000	-0.003	16.830	-0.039	-0.039	0.000	0.000	0.000	0.000
167	A	164	THR	0	-0.035	-0.023	16.854	-0.026	-0.026	0.000	0.000	0.000	0.000
168	A	165	PRO	0	-0.008	0.002	18.116	0.026	0.026	0.000	0.000	0.000	0.000
169	A	166	SER	0	0.041	0.045	21.217	-0.029	-0.029	0.000	0.000	0.000	0.000
170	A	167	PRO	0	-0.003	-0.010	22.574	0.019	0.019	0.000	0.000	0.000	0.000
171	A	168	TYR	0	-0.031	-0.021	24.338	0.011	0.011	0.000	0.000	0.000	0.000
172	A	169	VAL	0	-0.005	0.030	26.483	0.016	0.016	0.000	0.000	0.000	0.000
173	A	170	PHE	0	0.009	-0.002	24.069	0.015	0.015	0.000	0.000	0.000	0.000
174	A	171	ALA	0	0.007	0.007	25.683	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	172	LEU	0	0.001	0.009	22.452	0.003	0.003	0.000	0.000	0.000	0.000
176	A	173	ALA	0	-0.018	-0.003	26.613	0.000	0.000	0.000	0.000	0.000	0.000
177	A	174	GLN	0	0.014	-0.015	30.104	0.008	0.008	0.000	0.000	0.000	0.000
178	A	175	ALA	0	-0.022	0.004	32.629	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	176	HIS	0	0.029	0.011	36.148	0.004	0.004	0.000	0.000	0.000	0.000
180	A	177	LEU	0	-0.027	-0.024	37.658	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	178	PRO	0	-0.011	-0.003	41.301	0.003	0.003	0.000	0.000	0.000	0.000
182	A	179	ARG	1	0.914	0.952	43.569	0.001	0.001	0.000	0.000	0.000	0.000
183	A	180	LEU	0	0.022	0.023	39.077	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	181	PRO	0	0.059	0.033	38.873	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	182	SER	0	0.001	-0.015	42.182	0.002	0.002	0.000	0.000	0.000	0.000
186	A	183	SER	0	-0.010	0.011	41.631	0.003	0.003	0.000	0.000	0.000	0.000
187	A	184	LEU	0	0.052	0.015	37.559	0.002	0.002	0.000	0.000	0.000	0.000
188	A	185	GLU	-1	-0.915	-0.951	41.660	0.011	0.011	0.000	0.000	0.000	0.000
189	A	186	ALA	0	0.010	-0.004	44.491	0.003	0.003	0.000	0.000	0.000	0.000
190	A	187	LEU	0	-0.002	0.013	38.953	0.002	0.002	0.000	0.000	0.000	0.000
191	A	188	VAL	0	0.033	0.005	40.146	0.004	0.004	0.000	0.000	0.000	0.000
192	A	189	SER	0	-0.025	0.000	42.872	0.001	0.001	0.000	0.000	0.000	0.000
193	A	190	GLY	0	0.031	0.056	46.322	0.000	0.000	0.000	0.000	0.000	0.000
194	A	191	LEU	0	-0.006	0.018	39.284	0.002	0.002	0.000	0.000	0.000	0.000
195	A	192	PHE	0	-0.016	-0.048	39.911	0.003	0.003	0.000	0.000	0.000	0.000
196	A	193	ASP	-1	-0.891	-0.930	44.454	0.034	0.034	0.000	0.000	0.000	0.000
197	A	194	GLY	0	-0.055	-0.015	44.826	0.001	0.001	0.000	0.000	0.000	0.000
198	A	195	ILE	0	-0.061	-0.026	39.692	0.005	0.005	0.000	0.000	0.000	0.000
199	A	196	PRO	0	0.025	0.008	42.444	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	197	ALA	0	0.026	-0.002	43.518	0.002	0.002	0.000	0.000	0.000	0.000
201	A	198	PRO	0	-0.018	0.012	42.508	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:-10:MET)