FMO DATABASE

FMODB ID: 661MZ

Calculation Name: 4A8J-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4A8J

Chain ID: B

ChEMBL ID:

UniProt ID: Q02884

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:

Apendix: None

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	231
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2916358.965017
FMO2-HF: Nuclear repulsion	2823694.624921
FMO2-HF: Total energy	-92664.340096
FMO2-MP2: Total energy	-92935.494152

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(B:2:ALA)

Summations of interaction energy for fragment #1(B:2: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.
-3.766	0.358	0.056	-2.025	-2.157	0

Interaction energy analysis for fragmet #1(B:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.078 / q_NPA : 0.035

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	B	4	SER	0	0.129	0.042	3.022	-3.016	-0.729	0.001	-1.142	-1.147	0.004
4	B	5	SER	0	-0.072	-0.033	3.100	-3.099	-2.090	0.051	-0.551	-0.509	-0.005
5	B	6	HIS	0	0.050	0.025	3.575	-0.121	0.264	0.005	-0.100	-0.291	0.000
6	B	7	ASN	0	0.055	0.018	5.718	0.356	0.356	0.000	0.000	0.000	0.000
7	B	8	PRO	0	0.035	0.016	8.847	-0.017	-0.017	0.000	0.000	0.000	0.000
8	B	9	VAL	0	0.110	0.065	10.690	0.034	0.034	0.000	0.000	0.000	0.000
9	B	10	ILE	0	-0.045	-0.016	11.604	0.033	0.033	0.000	0.000	0.000	0.000
10	B	11	LEU	0	-0.024	-0.010	9.276	0.009	0.009	0.000	0.000	0.000	0.000
11	B	12	LEU	0	0.025	0.022	11.933	0.042	0.042	0.000	0.000	0.000	0.000
12	B	13	LYS	1	0.984	0.991	15.300	0.240	0.240	0.000	0.000	0.000	0.000
13	B	14	ARG	1	0.838	0.947	11.509	0.464	0.464	0.000	0.000	0.000	0.000
14	B	15	ILE	0	0.020	0.013	13.476	0.020	0.020	0.000	0.000	0.000	0.000
15	B	16	LEU	0	0.014	0.012	16.904	0.024	0.024	0.000	0.000	0.000	0.000
16	B	17	SER	0	-0.043	-0.061	18.642	0.013	0.013	0.000	0.000	0.000	0.000
17	B	18	LEU	0	-0.012	-0.013	19.926	0.012	0.012	0.000	0.000	0.000	0.000
18	B	19	THR	0	-0.039	-0.065	16.023	-0.007	-0.007	0.000	0.000	0.000	0.000
19	B	20	GLU	-1	-0.953	-0.941	11.461	-0.520	-0.520	0.000	0.000	0.000	0.000
20	B	21	SER	0	-0.088	-0.041	15.460	0.034	0.034	0.000	0.000	0.000	0.000
21	B	22	SER	0	0.034	-0.007	16.310	-0.028	-0.028	0.000	0.000	0.000	0.000
22	B	23	PRO	0	0.006	0.012	18.662	0.009	0.009	0.000	0.000	0.000	0.000
23	B	24	PHE	0	0.031	0.021	21.355	0.012	0.012	0.000	0.000	0.000	0.000
24	B	25	ILE	0	-0.011	-0.008	19.893	-0.010	-0.010	0.000	0.000	0.000	0.000
25	B	26	LEU	0	-0.005	0.008	22.144	0.009	0.009	0.000	0.000	0.000	0.000
26	B	27	CYS	0	-0.041	-0.032	23.125	-0.010	-0.010	0.000	0.000	0.000	0.000
27	B	28	LEU	0	0.001	0.010	24.404	0.009	0.009	0.000	0.000	0.000	0.000
28	B	29	ASP	-1	-0.768	-0.858	26.969	-0.053	-0.053	0.000	0.000	0.000	0.000
29	B	30	SER	0	0.019	0.004	29.666	0.006	0.006	0.000	0.000	0.000	0.000
30	B	31	ILE	0	0.033	0.007	32.786	-0.003	-0.003	0.000	0.000	0.000	0.000
31	B	32	ALA	0	0.008	0.020	32.994	-0.001	-0.001	0.000	0.000	0.000	0.000
32	B	33	GLN	0	-0.032	-0.039	29.067	0.002	0.002	0.000	0.000	0.000	0.000
33	B	34	THR	0	0.015	0.023	30.883	-0.004	-0.004	0.000	0.000	0.000	0.000
34	B	35	SER	0	0.043	-0.012	28.689	-0.003	-0.003	0.000	0.000	0.000	0.000
35	B	36	TYR	0	-0.012	-0.004	29.404	-0.008	-0.008	0.000	0.000	0.000	0.000
36	B	37	LYS	1	0.930	0.974	29.813	0.054	0.054	0.000	0.000	0.000	0.000
37	B	38	LEU	0	0.056	0.032	22.698	-0.007	-0.007	0.000	0.000	0.000	0.000
38	B	39	ILE	0	0.017	0.002	26.069	-0.010	-0.010	0.000	0.000	0.000	0.000
39	B	40	GLN	0	-0.020	-0.020	27.872	-0.006	-0.006	0.000	0.000	0.000	0.000
40	B	41	GLU	-1	-0.737	-0.801	24.110	-0.120	-0.120	0.000	0.000	0.000	0.000
41	B	42	PHE	0	0.000	0.005	21.223	-0.012	-0.012	0.000	0.000	0.000	0.000
42	B	43	VAL	0	-0.052	-0.026	24.864	-0.005	-0.005	0.000	0.000	0.000	0.000
43	B	44	HIS	0	0.008	0.012	25.671	0.002	0.002	0.000	0.000	0.000	0.000
44	B	45	GLN	0	0.045	0.012	21.647	-0.010	-0.010	0.000	0.000	0.000	0.000
45	B	46	SER	0	-0.128	-0.054	23.476	-0.006	-0.006	0.000	0.000	0.000	0.000
46	B	47	LYS	1	0.973	0.976	24.567	0.094	0.094	0.000	0.000	0.000	0.000
47	B	48	SER	0	-0.045	-0.010	24.893	0.001	0.001	0.000	0.000	0.000	0.000
48	B	49	LYS	1	0.875	0.941	17.445	0.236	0.236	0.000	0.000	0.000	0.000
49	B	50	GLY	0	0.008	0.001	23.563	-0.005	-0.005	0.000	0.000	0.000	0.000
50	B	51	ASN	0	-0.056	0.047	22.230	0.003	0.003	0.000	0.000	0.000	0.000
51	B	52	GLU	-1	-0.874	-0.959	26.435	-0.086	-0.086	0.000	0.000	0.000	0.000
52	B	53	TYR	0	-0.121	-0.093	23.064	0.001	0.001	0.000	0.000	0.000	0.000
53	B	54	PRO	0	-0.024	-0.001	29.290	0.003	0.003	0.000	0.000	0.000	0.000
54	B	55	ILE	0	0.000	-0.009	29.976	-0.004	-0.004	0.000	0.000	0.000	0.000
55	B	56	VAL	0	0.014	0.011	32.209	0.005	0.005	0.000	0.000	0.000	0.000
56	B	57	TYR	0	-0.020	-0.028	33.063	-0.005	-0.005	0.000	0.000	0.000	0.000
57	B	58	ILE	0	-0.023	-0.023	33.689	0.004	0.004	0.000	0.000	0.000	0.000
58	B	59	SER	0	-0.047	-0.033	35.925	-0.001	-0.001	0.000	0.000	0.000	0.000
59	B	60	PHE	0	0.035	-0.002	36.491	0.002	0.002	0.000	0.000	0.000	0.000
60	B	61	GLU	-1	-0.799	-0.886	37.004	-0.037	-0.037	0.000	0.000	0.000	0.000
61	B	62	THR	0	-0.025	-0.011	37.800	-0.001	-0.001	0.000	0.000	0.000	0.000
62	B	63	VAL	0	0.039	0.008	40.243	0.000	0.000	0.000	0.000	0.000	0.000
63	B	64	ASN	0	-0.048	-0.023	41.550	0.001	0.001	0.000	0.000	0.000	0.000
64	B	65	LYS	1	0.950	0.973	40.297	0.041	0.041	0.000	0.000	0.000	0.000
65	B	66	PRO	0	0.027	0.026	35.770	0.000	0.000	0.000	0.000	0.000	0.000
66	B	67	SER	0	0.020	-0.001	37.302	-0.001	-0.001	0.000	0.000	0.000	0.000
67	B	68	TYR	0	-0.027	-0.014	32.789	-0.001	-0.001	0.000	0.000	0.000	0.000
68	B	69	CYS	0	-0.074	-0.016	34.262	-0.002	-0.002	0.000	0.000	0.000	0.000
69	B	70	THR	0	-0.002	-0.001	35.002	0.001	0.001	0.000	0.000	0.000	0.000
70	B	71	GLN	0	0.018	0.008	36.773	0.005	0.005	0.000	0.000	0.000	0.000
71	B	72	PHE	0	-0.025	-0.017	37.378	-0.003	-0.003	0.000	0.000	0.000	0.000
72	B	73	ILE	0	-0.004	-0.001	37.719	0.002	0.002	0.000	0.000	0.000	0.000
73	B	74	ASP	-1	-0.837	-0.895	40.071	-0.035	-0.035	0.000	0.000	0.000	0.000
74	B	75	ALA	0	-0.034	-0.029	39.735	0.001	0.001	0.000	0.000	0.000	0.000
75	B	76	THR	0	-0.055	-0.040	41.842	0.002	0.002	0.000	0.000	0.000	0.000
76	B	77	GLN	0	-0.027	-0.001	44.443	0.003	0.003	0.000	0.000	0.000	0.000
77	B	78	MET	0	-0.059	-0.010	41.952	0.001	0.001	0.000	0.000	0.000	0.000
78	B	79	ASP	-1	-0.804	-0.888	44.659	-0.027	-0.027	0.000	0.000	0.000	0.000
79	B	80	PHE	0	0.054	0.002	36.664	-0.002	-0.002	0.000	0.000	0.000	0.000
80	B	81	VAL	0	0.008	-0.005	40.771	-0.002	-0.002	0.000	0.000	0.000	0.000
81	B	82	HIS	0	-0.075	-0.052	42.017	-0.002	-0.002	0.000	0.000	0.000	0.000
82	B	83	LEU	0	0.051	0.036	37.841	-0.002	-0.002	0.000	0.000	0.000	0.000
83	B	84	VAL	0	0.019	0.006	36.557	-0.003	-0.003	0.000	0.000	0.000	0.000
84	B	85	LYS	1	0.944	0.967	38.173	0.027	0.027	0.000	0.000	0.000	0.000
85	B	86	GLN	0	-0.007	0.009	40.123	-0.001	-0.001	0.000	0.000	0.000	0.000
86	B	87	ILE	0	0.009	0.005	33.975	-0.002	-0.002	0.000	0.000	0.000	0.000
87	B	88	ILE	0	0.028	0.007	35.334	-0.003	-0.003	0.000	0.000	0.000	0.000
88	B	89	SER	0	-0.113	-0.043	36.664	-0.002	-0.002	0.000	0.000	0.000	0.000
89	B	90	TYR	0	-0.029	-0.025	36.740	0.001	0.001	0.000	0.000	0.000	0.000
90	B	91	LEU	0	-0.054	-0.032	31.065	-0.005	-0.005	0.000	0.000	0.000	0.000
91	B	92	PRO	0	-0.050	-0.024	31.456	0.003	0.003	0.000	0.000	0.000	0.000
92	B	93	ALA	0	0.053	0.023	33.895	0.000	0.000	0.000	0.000	0.000	0.000
93	B	94	ALA	0	0.006	0.016	35.443	0.000	0.000	0.000	0.000	0.000	0.000
94	B	95	THR	0	-0.053	-0.044	34.497	-0.002	-0.002	0.000	0.000	0.000	0.000
95	B	96	ALA	0	-0.010	0.011	35.393	-0.001	-0.001	0.000	0.000	0.000	0.000
96	B	97	THR	0	0.021	-0.001	33.327	0.002	0.002	0.000	0.000	0.000	0.000
97	B	98	GLN	0	-0.017	0.011	27.683	-0.006	-0.006	0.000	0.000	0.000	0.000
98	B	99	ALA	0	0.051	0.031	30.817	0.003	0.003	0.000	0.000	0.000	0.000
99	B	100	LYS	1	0.963	0.979	29.129	0.068	0.068	0.000	0.000	0.000	0.000
100	B	101	LYS	1	0.928	0.965	20.934	0.167	0.167	0.000	0.000	0.000	0.000
101	B	102	HIS	0	0.023	0.007	27.365	0.005	0.005	0.000	0.000	0.000	0.000
102	B	103	MET	0	-0.005	0.013	25.920	-0.005	-0.005	0.000	0.000	0.000	0.000
103	B	104	VAL	0	0.024	0.003	28.011	0.007	0.007	0.000	0.000	0.000	0.000
104	B	105	ILE	0	-0.008	0.001	28.814	-0.004	-0.004	0.000	0.000	0.000	0.000
105	B	106	ILE	0	0.015	0.008	30.466	0.005	0.005	0.000	0.000	0.000	0.000
106	B	107	ASP	-1	-0.748	-0.858	31.573	-0.050	-0.050	0.000	0.000	0.000	0.000
107	B	108	SER	0	0.010	0.008	33.363	0.001	0.001	0.000	0.000	0.000	0.000
108	B	109	LEU	0	0.005	-0.027	29.120	0.002	0.002	0.000	0.000	0.000	0.000
109	B	110	ASN	0	-0.037	-0.020	33.326	-0.001	-0.001	0.000	0.000	0.000	0.000
110	B	111	TYR	0	0.027	0.030	35.832	0.004	0.004	0.000	0.000	0.000	0.000
111	B	112	ILE	0	-0.042	0.001	34.360	0.001	0.001	0.000	0.000	0.000	0.000
112	B	113	SER	0	0.000	-0.019	36.626	0.000	0.000	0.000	0.000	0.000	0.000
113	B	114	THR	0	0.055	0.006	34.110	-0.003	-0.003	0.000	0.000	0.000	0.000
114	B	115	GLU	-1	-0.840	-0.898	35.137	-0.021	-0.021	0.000	0.000	0.000	0.000
115	B	116	TYR	0	-0.046	-0.019	36.930	-0.001	-0.001	0.000	0.000	0.000	0.000
116	B	117	ILE	0	-0.004	0.011	30.526	-0.003	-0.003	0.000	0.000	0.000	0.000
117	B	118	THR	0	0.009	-0.014	29.962	-0.004	-0.004	0.000	0.000	0.000	0.000
118	B	119	ARG	1	0.931	0.974	31.741	0.026	0.026	0.000	0.000	0.000	0.000
119	B	120	PHE	0	0.010	-0.003	31.871	-0.003	-0.003	0.000	0.000	0.000	0.000
120	B	121	LEU	0	-0.009	-0.020	27.163	-0.003	-0.003	0.000	0.000	0.000	0.000
121	B	122	SER	0	-0.075	-0.029	29.308	-0.004	-0.004	0.000	0.000	0.000	0.000
122	B	123	GLU	-1	-0.898	-0.949	30.830	-0.038	-0.038	0.000	0.000	0.000	0.000
123	B	124	ILE	0	-0.016	-0.003	30.106	-0.001	-0.001	0.000	0.000	0.000	0.000
124	B	125	ALA	0	-0.022	0.006	27.073	-0.005	-0.005	0.000	0.000	0.000	0.000
125	B	126	SER	0	0.043	0.000	27.044	0.003	0.003	0.000	0.000	0.000	0.000
126	B	127	PRO	0	-0.027	-0.002	24.719	-0.008	-0.008	0.000	0.000	0.000	0.000
127	B	128	HIS	0	-0.054	-0.044	24.789	-0.007	-0.007	0.000	0.000	0.000	0.000
128	B	129	CYS	0	-0.035	0.002	26.524	0.000	0.000	0.000	0.000	0.000	0.000
129	B	130	THR	0	-0.017	0.007	22.065	-0.008	-0.008	0.000	0.000	0.000	0.000
130	B	131	MET	0	-0.011	-0.001	24.687	0.006	0.006	0.000	0.000	0.000	0.000
131	B	132	VAL	0	-0.028	-0.015	23.940	-0.009	-0.009	0.000	0.000	0.000	0.000
132	B	133	ALA	0	0.012	0.008	26.169	0.008	0.008	0.000	0.000	0.000	0.000
133	B	134	THR	0	0.038	0.047	27.199	-0.006	-0.006	0.000	0.000	0.000	0.000
134	B	135	TYR	0	-0.034	-0.010	29.007	0.005	0.005	0.000	0.000	0.000	0.000
135	B	136	HIS	1	0.790	0.835	30.262	0.042	0.042	0.000	0.000	0.000	0.000
136	B	137	LYS	1	0.867	0.916	26.868	0.046	0.046	0.000	0.000	0.000	0.000
137	B	138	ASP	-1	-0.837	-0.922	31.955	-0.025	-0.025	0.000	0.000	0.000	0.000
138	B	139	ILE	0	-0.014	0.004	35.465	0.002	0.002	0.000	0.000	0.000	0.000
139	B	140	LYS	1	0.892	0.942	36.702	0.015	0.015	0.000	0.000	0.000	0.000
140	B	141	ASP	-1	-0.800	-0.905	36.043	-0.022	-0.022	0.000	0.000	0.000	0.000
141	B	142	GLU	-1	-0.851	-0.931	38.914	-0.022	-0.022	0.000	0.000	0.000	0.000
142	B	143	ASN	0	-0.016	-0.019	42.346	0.001	0.001	0.000	0.000	0.000	0.000
143	B	144	ARG	1	0.896	0.931	35.695	0.012	0.012	0.000	0.000	0.000	0.000
144	B	145	THR	0	-0.020	-0.012	41.880	0.001	0.001	0.000	0.000	0.000	0.000
145	B	146	VAL	0	-0.030	-0.010	44.675	0.001	0.001	0.000	0.000	0.000	0.000
146	B	147	ILE	0	0.017	0.019	44.067	0.000	0.000	0.000	0.000	0.000	0.000
147	B	148	PRO	0	-0.064	-0.031	41.197	0.000	0.000	0.000	0.000	0.000	0.000
148	B	149	ASP	-1	-0.821	-0.907	43.475	0.000	0.000	0.000	0.000	0.000	0.000
149	B	150	TRP	0	-0.021	-0.027	43.521	0.000	0.000	0.000	0.000	0.000	0.000
150	B	151	ASN	0	-0.078	-0.033	42.858	0.003	0.003	0.000	0.000	0.000	0.000
151	B	152	ASN	0	0.003	0.017	39.803	0.000	0.000	0.000	0.000	0.000	0.000
152	B	153	ASN	0	-0.019	-0.022	36.622	0.001	0.001	0.000	0.000	0.000	0.000
153	B	154	TYR	0	-0.040	-0.008	33.435	0.000	0.000	0.000	0.000	0.000	0.000
154	B	155	PRO	0	0.003	0.006	30.789	0.001	0.001	0.000	0.000	0.000	0.000
155	B	156	ASP	-1	-0.837	-0.905	31.700	-0.014	-0.014	0.000	0.000	0.000	0.000
156	B	157	LYS	1	0.873	0.932	31.699	0.026	0.026	0.000	0.000	0.000	0.000
157	B	158	LEU	0	0.023	0.021	27.255	-0.005	-0.005	0.000	0.000	0.000	0.000
158	B	159	THR	0	-0.004	-0.026	27.369	-0.005	-0.005	0.000	0.000	0.000	0.000
159	B	160	LEU	0	-0.018	-0.004	26.644	-0.003	-0.003	0.000	0.000	0.000	0.000
160	B	161	LEU	0	-0.007	-0.009	26.712	-0.006	-0.006	0.000	0.000	0.000	0.000
161	B	162	GLN	0	0.012	-0.012	23.170	-0.015	-0.015	0.000	0.000	0.000	0.000
162	B	163	PHE	0	-0.051	-0.004	22.159	-0.008	-0.008	0.000	0.000	0.000	0.000
163	B	164	MET	0	-0.039	-0.032	22.479	-0.005	-0.005	0.000	0.000	0.000	0.000
164	B	165	ALA	0	-0.015	0.016	21.634	-0.010	-0.010	0.000	0.000	0.000	0.000
165	B	166	THR	0	-0.040	-0.027	17.651	0.003	0.003	0.000	0.000	0.000	0.000
166	B	167	THR	0	-0.032	-0.009	16.189	-0.031	-0.031	0.000	0.000	0.000	0.000
167	B	168	ILE	0	0.030	0.029	18.060	0.016	0.016	0.000	0.000	0.000	0.000
168	B	169	VAL	0	-0.008	-0.012	18.935	-0.018	-0.018	0.000	0.000	0.000	0.000
169	B	170	ASP	-1	-0.796	-0.869	21.230	-0.039	-0.039	0.000	0.000	0.000	0.000
170	B	171	ILE	0	-0.009	-0.007	22.953	-0.005	-0.005	0.000	0.000	0.000	0.000
171	B	172	ASP	-1	-0.877	-0.937	25.313	-0.032	-0.032	0.000	0.000	0.000	0.000
172	B	173	VAL	0	-0.023	-0.012	27.194	-0.006	-0.006	0.000	0.000	0.000	0.000
173	B	174	VAL	0	-0.004	0.001	26.489	0.001	0.001	0.000	0.000	0.000	0.000
174	B	175	LEU	0	-0.020	-0.004	29.309	-0.001	-0.001	0.000	0.000	0.000	0.000
175	B	176	THR	0	0.001	-0.010	32.074	0.001	0.001	0.000	0.000	0.000	0.000
176	B	177	GLY	0	-0.048	-0.016	34.257	0.001	0.001	0.000	0.000	0.000	0.000
177	B	178	THR	0	-0.006	-0.026	36.912	0.000	0.000	0.000	0.000	0.000	0.000
178	B	179	LEU	0	-0.058	0.000	38.241	0.001	0.001	0.000	0.000	0.000	0.000
179	B	180	ASP	-1	-0.840	-0.923	34.590	-0.004	-0.004	0.000	0.000	0.000	0.000
180	B	181	THR	0	-0.006	-0.045	30.383	-0.002	-0.002	0.000	0.000	0.000	0.000
181	B	182	GLU	-1	-0.917	-0.956	33.617	0.000	0.000	0.000	0.000	0.000	0.000
182	B	183	GLU	-1	-0.811	-0.895	36.060	-0.005	-0.005	0.000	0.000	0.000	0.000
183	B	184	VAL	0	-0.061	-0.038	35.748	-0.001	-0.001	0.000	0.000	0.000	0.000
184	B	185	SER	0	0.001	0.003	34.752	-0.003	-0.003	0.000	0.000	0.000	0.000
185	B	186	GLU	-1	-0.937	-0.958	37.299	-0.001	-0.001	0.000	0.000	0.000	0.000
186	B	187	LEU	0	-0.023	-0.016	40.894	-0.001	-0.001	0.000	0.000	0.000	0.000
187	B	188	LEU	0	-0.056	-0.036	36.327	-0.001	-0.001	0.000	0.000	0.000	0.000
188	B	189	ASN	0	-0.034	-0.011	39.134	-0.002	-0.002	0.000	0.000	0.000	0.000
189	B	190	GLU	-1	-0.986	-0.985	41.890	-0.005	-0.005	0.000	0.000	0.000	0.000
190	B	191	PHE	0	-0.063	-0.039	42.357	-0.001	-0.001	0.000	0.000	0.000	0.000
191	B	192	ARG	1	0.900	0.966	44.535	0.007	0.007	0.000	0.000	0.000	0.000
192	B	193	ILE	0	-0.017	-0.009	40.584	0.000	0.000	0.000	0.000	0.000	0.000
193	B	194	PRO	0	0.021	0.033	39.065	0.000	0.000	0.000	0.000	0.000	0.000
194	B	195	ARG	1	0.925	0.937	40.720	0.015	0.015	0.000	0.000	0.000	0.000
195	B	196	GLY	0	0.029	0.011	37.612	0.001	0.001	0.000	0.000	0.000	0.000
196	B	197	LEU	0	0.007	0.020	34.895	-0.001	-0.001	0.000	0.000	0.000	0.000
197	B	198	ASN	0	-0.043	-0.032	33.651	-0.004	-0.004	0.000	0.000	0.000	0.000
198	B	199	ASN	0	-0.010	0.010	31.837	0.001	0.001	0.000	0.000	0.000	0.000
199	B	200	ASP	-1	-0.833	-0.921	31.463	-0.061	-0.061	0.000	0.000	0.000	0.000
200	B	201	ILE	0	-0.036	0.017	26.997	-0.008	-0.008	0.000	0.000	0.000	0.000
201	B	202	PHE	0	-0.030	-0.015	24.986	0.004	0.004	0.000	0.000	0.000	0.000
202	B	203	GLN	0	0.055	0.025	22.114	-0.008	-0.008	0.000	0.000	0.000	0.000
203	B	204	LEU	0	-0.028	-0.020	19.906	-0.001	-0.001	0.000	0.000	0.000	0.000
204	B	205	ARG	1	0.909	0.964	18.048	0.039	0.039	0.000	0.000	0.000	0.000
205	B	206	LEU	0	-0.058	-0.023	13.652	-0.011	-0.011	0.000	0.000	0.000	0.000
206	B	207	VAL	0	0.046	0.018	15.089	-0.004	-0.004	0.000	0.000	0.000	0.000
207	B	208	ASN	0	-0.007	-0.013	10.299	0.053	0.053	0.000	0.000	0.000	0.000
208	B	209	LYS	1	0.922	0.970	12.490	0.088	0.088	0.000	0.000	0.000	0.000
209	B	210	ARG	1	0.861	0.931	4.021	1.807	2.250	-0.001	-0.232	-0.210	0.001
210	B	211	LYS	1	1.028	0.998	11.091	0.322	0.322	0.000	0.000	0.000	0.000
211	B	212	SER	0	-0.064	-0.029	9.023	0.014	0.014	0.000	0.000	0.000	0.000
212	B	213	GLY	0	0.055	0.033	11.144	0.056	0.056	0.000	0.000	0.000	0.000
213	B	214	ARG	1	0.846	0.920	6.658	-0.143	-0.143	0.000	0.000	0.000	0.000
214	B	215	SER	0	0.042	0.021	11.950	-0.083	-0.083	0.000	0.000	0.000	0.000
215	B	216	LEU	0	-0.109	-0.053	7.530	0.019	0.019	0.000	0.000	0.000	0.000
216	B	217	GLU	-1	-0.844	-0.932	11.460	-0.056	-0.056	0.000	0.000	0.000	0.000
217	B	218	TYR	0	-0.048	-0.033	8.035	-0.123	-0.123	0.000	0.000	0.000	0.000
218	B	219	ASP	-1	-0.839	-0.899	13.726	-0.054	-0.054	0.000	0.000	0.000	0.000
219	B	220	PHE	0	-0.046	-0.049	13.455	-0.030	-0.030	0.000	0.000	0.000	0.000
220	B	221	ILE	0	0.057	0.040	18.558	0.015	0.015	0.000	0.000	0.000	0.000
221	B	222	VAL	0	-0.018	-0.018	21.339	-0.018	-0.018	0.000	0.000	0.000	0.000
222	B	223	ASN	0	0.066	0.048	23.444	0.012	0.012	0.000	0.000	0.000	0.000
223	B	224	SER	0	-0.027	-0.073	26.512	-0.005	-0.005	0.000	0.000	0.000	0.000
224	B	225	ASN	0	-0.022	-0.006	28.186	0.001	0.001	0.000	0.000	0.000	0.000
225	B	226	THR	0	-0.103	-0.132	27.717	-0.001	-0.001	0.000	0.000	0.000	0.000
226	B	227	HIS	1	0.817	0.894	25.147	0.096	0.096	0.000	0.000	0.000	0.000
227	B	228	GLU	-1	-0.881	-0.847	22.822	-0.108	-0.108	0.000	0.000	0.000	0.000
228	B	229	TYR	0	-0.098	-0.126	18.693	-0.005	-0.005	0.000	0.000	0.000	0.000
229	B	230	GLU	-1	-0.917	-0.955	18.304	-0.109	-0.109	0.000	0.000	0.000	0.000
230	B	231	LEU	0	-0.068	-0.039	12.735	-0.012	-0.012	0.000	0.000	0.000	0.000
231	B	232	LEU	0	0.014	0.021	16.635	0.020	0.020	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:2:ALA)