FMO DATABASE

FMODB ID: 6Y8ZZ

Calculation Name: 3BQW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BQW

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H2

Base Structure: X-ray

Registration Date: 2023-09-23

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	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	347
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5375713.400057
FMO2-HF: Nuclear repulsion	5236918.841595
FMO2-HF: Total energy	-138794.558461
FMO2-MP2: Total energy	-139194.851325

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:5:ALA)

Summations of interaction energy for fragment #1(A:5: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.
-5.316	-1.436	2.295	-2.268	-3.907	-0.009

Interaction energy analysis for fragmet #1(A:5:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.016 / q_NPA : -0.016

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	7	ALA	0	0.001	0.012	3.871	0.127	1.420	-0.016	-0.616	-0.661	0.002
4	A	8	LEU	0	-0.022	-0.011	6.302	0.317	0.317	0.000	0.000	0.000	0.000
5	A	9	ASN	0	0.059	0.018	9.093	-0.090	-0.090	0.000	0.000	0.000	0.000
6	A	10	THR	0	0.057	-0.007	12.527	0.042	0.042	0.000	0.000	0.000	0.000
7	A	11	ASN	0	0.018	0.018	15.369	0.006	0.006	0.000	0.000	0.000	0.000
8	A	12	GLN	0	-0.009	-0.002	10.615	-0.044	-0.044	0.000	0.000	0.000	0.000
9	A	13	LEU	0	-0.014	0.004	11.091	0.031	0.031	0.000	0.000	0.000	0.000
10	A	14	PHE	0	0.047	0.001	14.863	0.009	0.009	0.000	0.000	0.000	0.000
11	A	15	ALA	0	-0.025	0.000	16.726	0.003	0.003	0.000	0.000	0.000	0.000
12	A	16	TYR	0	-0.018	-0.004	15.737	0.012	0.012	0.000	0.000	0.000	0.000
13	A	17	LEU	0	-0.015	-0.026	17.817	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	18	ASN	0	-0.019	-0.013	20.181	-0.012	-0.012	0.000	0.000	0.000	0.000
15	A	19	ARG	1	0.808	0.874	18.640	-0.160	-0.160	0.000	0.000	0.000	0.000
16	A	20	GLY	0	0.051	0.035	22.789	0.004	0.004	0.000	0.000	0.000	0.000
17	A	21	ASP	-1	-0.804	-0.871	23.513	0.114	0.114	0.000	0.000	0.000	0.000
18	A	22	ILE	0	-0.041	-0.010	20.107	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	23	ALA	0	0.050	0.025	24.326	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	24	GLU	-1	-0.781	-0.886	23.003	0.050	0.050	0.000	0.000	0.000	0.000
21	A	25	PHE	0	-0.022	0.002	18.689	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	26	LYS	1	0.877	0.941	24.997	-0.065	-0.065	0.000	0.000	0.000	0.000
23	A	27	PHE	0	0.023	0.020	28.510	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	28	SER	0	0.033	0.011	29.201	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	29	PRO	0	0.025	0.020	30.622	0.003	0.003	0.000	0.000	0.000	0.000
26	A	30	LEU	0	0.064	0.042	33.821	0.001	0.001	0.000	0.000	0.000	0.000
27	A	31	PHE	0	0.047	0.013	37.617	0.001	0.001	0.000	0.000	0.000	0.000
28	A	32	THR	0	-0.008	-0.031	33.067	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	33	THR	0	-0.070	-0.043	35.284	0.002	0.002	0.000	0.000	0.000	0.000
30	A	34	LEU	0	-0.057	-0.029	37.241	0.002	0.002	0.000	0.000	0.000	0.000
31	A	35	PHE	0	-0.027	-0.022	40.220	0.001	0.001	0.000	0.000	0.000	0.000
32	A	36	PHE	0	-0.038	-0.003	37.199	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	37	PRO	0	-0.014	0.010	36.327	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	38	ASN	0	-0.054	-0.011	35.997	0.004	0.004	0.000	0.000	0.000	0.000
35	A	39	VAL	0	-0.005	-0.020	31.532	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	40	ALA	0	0.056	0.036	34.413	0.002	0.002	0.000	0.000	0.000	0.000
37	A	41	THR	0	-0.007	0.001	29.254	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	42	PHE	0	0.051	0.032	31.980	0.002	0.002	0.000	0.000	0.000	0.000
39	A	43	SER	0	0.005	-0.001	31.219	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	44	THR	0	-0.015	-0.013	32.234	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	45	GLN	0	0.008	-0.014	29.867	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	46	ASN	0	-0.008	-0.013	32.022	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	47	ILE	0	0.019	0.026	33.587	0.001	0.001	0.000	0.000	0.000	0.000
44	A	48	MET	0	-0.020	0.002	36.690	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	49	LEU	0	0.026	0.023	39.972	0.002	0.002	0.000	0.000	0.000	0.000
46	A	50	ASP	-1	-0.815	-0.897	42.004	-0.026	-0.026	0.000	0.000	0.000	0.000
47	A	51	THR	0	-0.105	-0.063	40.674	0.001	0.001	0.000	0.000	0.000	0.000
48	A	52	LEU	0	-0.063	-0.023	39.042	0.001	0.001	0.000	0.000	0.000	0.000
49	A	53	ASP	-1	-0.871	-0.942	41.795	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	54	ILE	0	-0.070	-0.023	42.296	0.002	0.002	0.000	0.000	0.000	0.000
51	A	55	GLU	-1	-0.922	-0.970	45.321	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	56	GLU	-1	-1.003	-1.005	46.239	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	57	VAL	0	-0.038	-0.005	42.660	0.000	0.000	0.000	0.000	0.000	0.000
54	A	58	THR	0	-0.073	-0.052	44.894	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	59	MET	0	-0.003	-0.002	44.347	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	60	SER	0	-0.072	-0.055	45.220	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	61	ALA	0	0.028	0.010	43.354	0.001	0.001	0.000	0.000	0.000	0.000
58	A	62	PHE	0	0.005	0.015	45.452	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	63	CYS	0	-0.032	0.005	42.515	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	64	SER	0	0.015	-0.024	43.861	0.001	0.001	0.000	0.000	0.000	0.000
61	A	65	PRO	0	0.021	0.029	42.399	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	66	MET	0	-0.032	-0.013	41.117	0.002	0.002	0.000	0.000	0.000	0.000
63	A	67	VAL	0	0.000	0.003	42.617	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	68	GLY	0	0.019	0.012	40.272	0.002	0.002	0.000	0.000	0.000	0.000
65	A	69	SER	0	-0.025	-0.033	40.378	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	70	GLN	0	-0.001	0.026	42.957	0.002	0.002	0.000	0.000	0.000	0.000
67	A	71	VAL	0	0.034	0.013	44.397	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	72	GLN	0	-0.033	-0.024	46.294	0.001	0.001	0.000	0.000	0.000	0.000
69	A	73	ARG	1	0.881	0.907	47.908	0.029	0.029	0.000	0.000	0.000	0.000
70	A	74	ASP	-1	-0.921	-0.951	50.022	-0.030	-0.030	0.000	0.000	0.000	0.000
71	A	75	LYS	1	0.870	0.930	48.419	0.041	0.041	0.000	0.000	0.000	0.000
72	A	76	GLY	0	0.026	0.016	47.383	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	77	TYR	0	-0.066	-0.029	44.197	0.001	0.001	0.000	0.000	0.000	0.000
74	A	78	GLU	-1	-0.819	-0.907	47.156	-0.026	-0.026	0.000	0.000	0.000	0.000
75	A	79	THR	0	-0.064	-0.045	43.165	0.000	0.000	0.000	0.000	0.000	0.000
76	A	80	SER	0	0.049	0.001	44.163	0.000	0.000	0.000	0.000	0.000	0.000
77	A	81	THR	0	-0.043	-0.013	39.608	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	82	ILE	0	0.034	0.025	37.271	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	83	LYS	1	0.906	0.977	30.956	0.075	0.075	0.000	0.000	0.000	0.000
80	A	84	PRO	0	0.033	0.036	31.394	0.000	0.000	0.000	0.000	0.000	0.000
81	A	85	GLY	0	0.056	0.022	31.138	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	86	TYR	0	-0.082	-0.045	22.712	0.003	0.003	0.000	0.000	0.000	0.000
83	A	87	MET	0	-0.007	0.002	24.157	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	88	LYS	1	0.858	0.916	19.691	0.174	0.174	0.000	0.000	0.000	0.000
85	A	89	PRO	0	0.012	0.025	19.304	-0.024	-0.024	0.000	0.000	0.000	0.000
86	A	90	LYS	1	0.867	0.941	12.537	0.446	0.446	0.000	0.000	0.000	0.000
87	A	91	HIS	0	-0.016	0.007	13.752	0.018	0.018	0.000	0.000	0.000	0.000
88	A	92	GLU	-1	-0.870	-0.936	10.229	-0.405	-0.405	0.000	0.000	0.000	0.000
89	A	93	ILE	0	-0.110	-0.050	6.381	0.124	0.124	0.000	0.000	0.000	0.000
90	A	94	ASP	-1	-0.702	-0.808	7.045	-0.307	-0.307	0.000	0.000	0.000	0.000
91	A	95	PRO	0	0.015	-0.005	5.415	0.143	0.143	0.000	0.000	0.000	0.000
92	A	96	THR	0	-0.043	-0.047	7.939	0.129	0.129	0.000	0.000	0.000	0.000
93	A	97	LYS	1	0.879	0.940	11.227	0.191	0.191	0.000	0.000	0.000	0.000
94	A	98	THR	0	0.025	-0.002	13.693	0.047	0.047	0.000	0.000	0.000	0.000
95	A	99	ILE	0	-0.055	-0.013	11.222	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	100	MET	0	0.008	0.012	15.826	0.014	0.014	0.000	0.000	0.000	0.000
97	A	101	ARG	1	0.935	0.971	18.742	-0.141	-0.141	0.000	0.000	0.000	0.000
98	A	102	MET	0	0.027	0.028	20.738	-0.023	-0.023	0.000	0.000	0.000	0.000
99	A	103	ALA	0	-0.040	-0.036	23.683	0.008	0.008	0.000	0.000	0.000	0.000
100	A	104	GLY	0	-0.001	-0.005	25.685	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	105	GLU	-1	-0.735	-0.851	18.823	0.218	0.218	0.000	0.000	0.000	0.000
102	A	106	ASP	-1	-0.833	-0.909	20.231	0.230	0.230	0.000	0.000	0.000	0.000
103	A	107	PRO	0	-0.049	-0.041	19.308	0.033	0.033	0.000	0.000	0.000	0.000
104	A	108	ALA	0	0.005	0.001	18.315	0.016	0.016	0.000	0.000	0.000	0.000
105	A	109	GLN	0	0.008	0.012	14.852	0.047	0.047	0.000	0.000	0.000	0.000
106	A	110	LEU	0	-0.030	-0.016	13.315	0.097	0.097	0.000	0.000	0.000	0.000
107	A	111	ASN	0	0.014	0.008	13.346	-0.049	-0.049	0.000	0.000	0.000	0.000
108	A	112	ASP	-1	-0.770	-0.857	8.595	1.705	1.705	0.000	0.000	0.000	0.000
109	A	113	PRO	0	0.014	-0.007	5.292	-0.088	-0.088	0.000	0.000	0.000	0.000
110	A	114	THR	0	-0.029	-0.023	5.169	0.477	0.477	0.000	0.000	0.000	0.000
111	A	115	TYR	0	-0.011	-0.022	6.250	-0.401	-0.401	0.000	0.000	0.000	0.000
112	A	116	ARG	1	0.806	0.898	8.502	-0.471	-0.471	0.000	0.000	0.000	0.000
113	A	117	ARG	1	0.808	0.862	2.870	-2.642	-1.043	0.965	-0.811	-1.753	-0.005
114	A	118	MET	0	0.003	0.008	7.242	-0.235	-0.235	0.000	0.000	0.000	0.000
115	A	119	ARG	1	0.781	0.878	9.713	-0.390	-0.390	0.000	0.000	0.000	0.000
116	A	120	LEU	0	-0.017	0.012	8.723	-0.066	-0.066	0.000	0.000	0.000	0.000
117	A	121	ILE	0	0.014	0.004	6.563	-0.064	-0.064	0.000	0.000	0.000	0.000
118	A	122	THR	0	-0.024	-0.040	10.910	-0.046	-0.046	0.000	0.000	0.000	0.000
119	A	123	GLY	0	-0.010	-0.001	14.328	-0.025	-0.025	0.000	0.000	0.000	0.000
120	A	124	ASN	0	-0.004	-0.004	11.933	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	125	MET	0	-0.002	0.011	14.089	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	126	ARG	1	0.836	0.909	16.503	-0.084	-0.084	0.000	0.000	0.000	0.000
123	A	127	ARG	1	0.914	0.962	16.281	0.034	0.034	0.000	0.000	0.000	0.000
124	A	128	GLN	0	-0.029	-0.028	14.660	0.001	0.001	0.000	0.000	0.000	0.000
125	A	129	ILE	0	0.014	0.011	19.946	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	130	ASN	0	0.024	0.003	22.360	0.002	0.002	0.000	0.000	0.000	0.000
127	A	131	ALA	0	-0.001	0.008	22.819	0.000	0.000	0.000	0.000	0.000	0.000
128	A	132	ILE	0	-0.019	-0.011	21.941	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	133	LYS	1	0.809	0.874	25.719	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	134	ALA	0	0.006	0.015	27.710	0.003	0.003	0.000	0.000	0.000	0.000
131	A	135	ARG	1	0.842	0.910	28.591	0.063	0.063	0.000	0.000	0.000	0.000
132	A	136	VAL	0	0.014	0.002	29.595	0.001	0.001	0.000	0.000	0.000	0.000
133	A	137	GLU	-1	-0.676	-0.813	31.946	-0.009	-0.009	0.000	0.000	0.000	0.000
134	A	138	TRP	0	-0.011	-0.003	33.242	0.000	0.000	0.000	0.000	0.000	0.000
135	A	139	LEU	0	-0.020	0.003	32.930	0.000	0.000	0.000	0.000	0.000	0.000
136	A	140	ALA	0	0.032	0.028	35.991	0.001	0.001	0.000	0.000	0.000	0.000
137	A	141	VAL	0	0.001	-0.008	37.829	0.002	0.002	0.000	0.000	0.000	0.000
138	A	142	ASN	0	-0.031	0.005	37.619	0.002	0.002	0.000	0.000	0.000	0.000
139	A	143	ALA	0	0.012	0.025	40.246	0.001	0.001	0.000	0.000	0.000	0.000
140	A	144	VAL	0	-0.034	-0.024	42.106	0.001	0.001	0.000	0.000	0.000	0.000
141	A	145	THR	0	-0.072	-0.060	42.856	0.001	0.001	0.000	0.000	0.000	0.000
142	A	146	THR	0	-0.025	-0.026	43.593	0.000	0.000	0.000	0.000	0.000	0.000
143	A	147	GLY	0	0.029	0.020	45.658	0.000	0.000	0.000	0.000	0.000	0.000
144	A	148	LYS	1	0.808	0.898	43.576	0.028	0.028	0.000	0.000	0.000	0.000
145	A	149	ASN	0	-0.045	-0.032	37.990	0.000	0.000	0.000	0.000	0.000	0.000
146	A	150	ILE	0	0.016	0.008	37.242	0.000	0.000	0.000	0.000	0.000	0.000
147	A	151	ILE	0	-0.021	-0.001	34.238	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	152	GLU	-1	-0.746	-0.868	31.851	-0.066	-0.066	0.000	0.000	0.000	0.000
149	A	153	GLY	0	0.013	-0.001	28.745	0.002	0.002	0.000	0.000	0.000	0.000
150	A	154	GLU	-1	-0.873	-0.929	23.888	-0.149	-0.149	0.000	0.000	0.000	0.000
151	A	155	GLY	0	-0.020	-0.014	27.713	0.006	0.006	0.000	0.000	0.000	0.000
152	A	156	ILE	0	-0.065	-0.022	30.229	0.005	0.005	0.000	0.000	0.000	0.000
153	A	157	GLU	-1	-0.917	-0.949	33.480	-0.069	-0.069	0.000	0.000	0.000	0.000
154	A	158	ARG	1	0.811	0.892	35.623	0.060	0.060	0.000	0.000	0.000	0.000
155	A	159	TYR	0	-0.042	-0.051	36.338	0.003	0.003	0.000	0.000	0.000	0.000
156	A	160	GLU	-1	-0.725	-0.850	39.171	-0.033	-0.033	0.000	0.000	0.000	0.000
157	A	161	ILE	0	0.012	0.010	38.303	0.000	0.000	0.000	0.000	0.000	0.000
158	A	162	ASP	-1	-0.806	-0.905	42.141	-0.025	-0.025	0.000	0.000	0.000	0.000
159	A	163	TRP	0	0.030	0.004	40.148	0.001	0.001	0.000	0.000	0.000	0.000
160	A	164	LYS	1	0.788	0.910	46.482	0.027	0.027	0.000	0.000	0.000	0.000
161	A	165	ILE	0	0.017	0.022	48.291	0.001	0.001	0.000	0.000	0.000	0.000
162	A	166	PRO	0	-0.026	-0.018	50.540	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	167	GLU	-1	-0.890	-0.944	53.799	-0.018	-0.018	0.000	0.000	0.000	0.000
164	A	168	LYS	1	0.814	0.903	54.913	0.010	0.010	0.000	0.000	0.000	0.000
165	A	169	ASN	0	-0.025	-0.016	52.419	0.001	0.001	0.000	0.000	0.000	0.000
166	A	170	ILE	0	-0.006	0.004	49.328	0.000	0.000	0.000	0.000	0.000	0.000
167	A	171	ILE	0	-0.017	0.000	52.501	0.000	0.000	0.000	0.000	0.000	0.000
168	A	172	GLU	-1	-0.851	-0.941	52.183	-0.017	-0.017	0.000	0.000	0.000	0.000
169	A	173	GLN	0	0.021	-0.012	55.430	0.000	0.000	0.000	0.000	0.000	0.000
170	A	174	ALA	0	-0.018	-0.006	57.170	0.001	0.001	0.000	0.000	0.000	0.000
171	A	175	ASP	-1	-0.915	-0.939	58.577	-0.014	-0.014	0.000	0.000	0.000	0.000
172	A	176	GLY	0	-0.022	-0.023	61.162	0.001	0.001	0.000	0.000	0.000	0.000
173	A	177	LYS	1	0.779	0.890	62.345	0.004	0.004	0.000	0.000	0.000	0.000
174	A	178	LYS	1	0.867	0.923	59.139	0.010	0.010	0.000	0.000	0.000	0.000
175	A	179	TRP	0	-0.022	-0.037	54.332	0.001	0.001	0.000	0.000	0.000	0.000
176	A	180	SER	0	-0.026	-0.032	57.895	0.001	0.001	0.000	0.000	0.000	0.000
177	A	181	GLU	-1	-0.807	-0.886	59.561	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	182	GLN	0	-0.054	-0.013	62.519	0.001	0.001	0.000	0.000	0.000	0.000
179	A	183	ASP	-1	-0.759	-0.864	63.863	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	184	LYS	1	0.796	0.898	59.533	0.004	0.004	0.000	0.000	0.000	0.000
181	A	185	GLU	-1	-0.805	-0.890	63.747	0.003	0.003	0.000	0.000	0.000	0.000
182	A	186	THR	0	-0.069	-0.068	66.597	0.000	0.000	0.000	0.000	0.000	0.000
183	A	187	HIS	0	-0.030	-0.014	62.389	0.000	0.000	0.000	0.000	0.000	0.000
184	A	188	TYR	0	0.049	0.009	63.934	0.000	0.000	0.000	0.000	0.000	0.000
185	A	189	PRO	0	-0.023	-0.005	58.904	0.000	0.000	0.000	0.000	0.000	0.000
186	A	190	ILE	0	0.042	0.013	59.465	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	191	TYR	0	0.054	0.015	60.537	0.000	0.000	0.000	0.000	0.000	0.000
188	A	192	ASP	-1	-0.748	-0.837	59.815	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	193	ILE	0	-0.014	-0.019	55.428	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	194	GLU	-1	-0.920	-0.952	57.696	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	195	LEU	0	-0.016	0.000	60.042	0.000	0.000	0.000	0.000	0.000	0.000
192	A	196	TYR	0	-0.014	-0.009	55.640	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	197	ALA	0	0.033	0.008	55.793	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	198	ASP	-1	-0.875	-0.934	56.853	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	199	GLN	0	-0.066	-0.022	56.222	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	200	ALA	0	0.029	0.014	53.692	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	201	GLY	0	-0.020	0.001	55.044	0.000	0.000	0.000	0.000	0.000	0.000
198	A	202	CYS	0	-0.107	-0.058	54.260	0.001	0.001	0.000	0.000	0.000	0.000
199	A	203	PRO	0	0.073	0.028	55.919	0.000	0.000	0.000	0.000	0.000	0.000
200	A	204	ALA	0	0.012	0.027	52.796	0.000	0.000	0.000	0.000	0.000	0.000
201	A	205	ASN	0	0.079	0.039	50.141	0.000	0.000	0.000	0.000	0.000	0.000
202	A	206	VAL	0	-0.042	-0.018	46.143	0.001	0.001	0.000	0.000	0.000	0.000
203	A	207	MET	0	0.025	0.019	49.529	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	208	ILE	0	-0.046	-0.016	42.989	0.002	0.002	0.000	0.000	0.000	0.000
205	A	209	MET	0	-0.016	0.000	46.073	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	210	GLY	0	0.107	0.063	44.435	0.001	0.001	0.000	0.000	0.000	0.000
207	A	211	ALA	0	0.009	-0.016	44.111	0.001	0.001	0.000	0.000	0.000	0.000
208	A	212	GLU	-1	-0.788	-0.846	46.073	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	213	VAL	0	0.041	0.025	48.966	0.001	0.001	0.000	0.000	0.000	0.000
210	A	214	TRP	0	0.027	0.006	47.852	0.001	0.001	0.000	0.000	0.000	0.000
211	A	215	ARG	1	0.768	0.855	50.163	0.006	0.006	0.000	0.000	0.000	0.000
212	A	216	THR	0	-0.012	-0.031	51.933	0.001	0.001	0.000	0.000	0.000	0.000
213	A	217	LEU	0	0.021	0.034	53.103	0.000	0.000	0.000	0.000	0.000	0.000
214	A	218	ARG	1	0.929	0.975	50.709	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	219	SER	0	-0.077	-0.060	55.453	0.001	0.001	0.000	0.000	0.000	0.000
216	A	220	PHE	0	0.021	0.015	57.953	0.000	0.000	0.000	0.000	0.000	0.000
217	A	221	LYS	1	0.792	0.880	60.268	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	222	LYS	1	0.788	0.883	62.552	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	223	PHE	0	0.015	0.025	53.814	0.000	0.000	0.000	0.000	0.000	0.000
220	A	224	ARG	1	0.846	0.905	58.108	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	225	GLU	-1	-0.836	-0.907	59.738	0.004	0.004	0.000	0.000	0.000	0.000
222	A	226	LEU	0	-0.021	-0.008	60.707	0.000	0.000	0.000	0.000	0.000	0.000
223	A	227	TYR	0	-0.095	-0.056	51.213	0.000	0.000	0.000	0.000	0.000	0.000
224	A	228	ASP	-1	-0.793	-0.856	56.089	0.012	0.012	0.000	0.000	0.000	0.000
225	A	229	LEU	0	-0.026	-0.020	51.195	0.000	0.000	0.000	0.000	0.000	0.000
226	A	230	SER	0	-0.083	-0.050	52.093	0.002	0.002	0.000	0.000	0.000	0.000
227	A	231	ARG	1	0.870	0.913	46.301	-0.016	-0.016	0.000	0.000	0.000	0.000
228	A	232	GLY	0	0.015	0.013	48.606	0.001	0.001	0.000	0.000	0.000	0.000
229	A	233	SER	0	-0.113	-0.055	44.873	0.003	0.003	0.000	0.000	0.000	0.000
230	A	234	GLU	-1	-0.907	-0.941	46.467	0.017	0.017	0.000	0.000	0.000	0.000
231	A	235	SER	0	0.013	-0.011	47.628	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	236	ALA	0	0.022	-0.002	44.313	0.001	0.001	0.000	0.000	0.000	0.000
233	A	237	ALA	0	0.043	0.026	43.272	0.000	0.000	0.000	0.000	0.000	0.000
234	A	238	GLU	-1	-0.768	-0.866	43.421	0.017	0.017	0.000	0.000	0.000	0.000
235	A	239	LEU	0	-0.022	-0.032	41.423	0.002	0.002	0.000	0.000	0.000	0.000
236	A	240	ALA	0	0.000	0.010	38.797	0.002	0.002	0.000	0.000	0.000	0.000
237	A	241	CYS	0	-0.041	-0.014	38.061	0.000	0.000	0.000	0.000	0.000	0.000
238	A	242	LYS	1	0.860	0.928	38.812	-0.027	-0.027	0.000	0.000	0.000	0.000
239	A	243	ASN	0	-0.041	-0.010	33.855	0.007	0.007	0.000	0.000	0.000	0.000
240	A	244	LEU	0	0.000	0.000	33.352	0.000	0.000	0.000	0.000	0.000	0.000
241	A	245	GLY	0	0.016	0.006	35.585	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	246	GLU	-1	-0.976	-0.973	30.691	0.015	0.015	0.000	0.000	0.000	0.000
243	A	247	VAL	0	-0.028	-0.018	33.618	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	248	VAL	0	-0.012	-0.005	36.461	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	249	SER	0	-0.017	-0.003	39.479	0.003	0.003	0.000	0.000	0.000	0.000
246	A	250	PHE	0	0.083	0.026	42.641	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	251	LYS	1	0.847	0.917	45.098	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	252	GLY	0	0.049	0.032	48.609	0.001	0.001	0.000	0.000	0.000	0.000
249	A	253	TYR	0	0.004	0.007	49.168	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	254	LEU	0	-0.025	-0.016	53.511	0.000	0.000	0.000	0.000	0.000	0.000
251	A	255	GLY	0	0.032	0.027	56.507	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	256	ASP	-1	-0.912	-0.966	55.491	0.004	0.004	0.000	0.000	0.000	0.000
253	A	257	LEU	0	-0.020	0.003	52.698	0.000	0.000	0.000	0.000	0.000	0.000
254	A	258	ALA	0	0.011	-0.006	48.705	0.001	0.001	0.000	0.000	0.000	0.000
255	A	259	LEU	0	-0.039	-0.007	49.624	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	260	ILE	0	0.013	-0.003	42.904	0.002	0.002	0.000	0.000	0.000	0.000
257	A	261	VAL	0	-0.051	-0.013	44.114	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	262	TYR	0	-0.027	-0.042	36.867	0.002	0.002	0.000	0.000	0.000	0.000
259	A	263	SER	0	-0.052	-0.046	39.431	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	264	GLY	0	0.039	0.033	35.440	0.000	0.000	0.000	0.000	0.000	0.000
261	A	265	LYS	1	0.825	0.901	34.173	0.010	0.010	0.000	0.000	0.000	0.000
262	A	266	TYR	0	-0.018	-0.006	30.576	0.000	0.000	0.000	0.000	0.000	0.000
263	A	267	THR	0	0.011	0.010	28.179	0.002	0.002	0.000	0.000	0.000	0.000
264	A	268	ASP	-1	-0.798	-0.900	29.483	-0.054	-0.054	0.000	0.000	0.000	0.000
265	A	269	SER	0	-0.014	-0.028	28.307	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	270	ASP	-1	-0.935	-0.955	28.831	-0.070	-0.070	0.000	0.000	0.000	0.000
267	A	271	GLY	0	-0.033	-0.003	29.014	0.000	0.000	0.000	0.000	0.000	0.000
268	A	272	THR	0	-0.053	-0.035	29.871	0.006	0.006	0.000	0.000	0.000	0.000
269	A	273	GLU	-1	-0.901	-0.944	32.678	-0.020	-0.020	0.000	0.000	0.000	0.000
270	A	274	LYS	1	0.871	0.933	33.922	0.041	0.041	0.000	0.000	0.000	0.000
271	A	275	TYR	0	0.008	-0.001	35.543	0.002	0.002	0.000	0.000	0.000	0.000
272	A	276	PHE	0	-0.044	-0.016	31.656	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	277	LEU	0	0.004	0.006	37.697	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	278	GLU	-1	-0.842	-0.932	41.004	-0.020	-0.020	0.000	0.000	0.000	0.000
275	A	279	PRO	0	0.002	-0.004	42.904	0.002	0.002	0.000	0.000	0.000	0.000
276	A	280	ASP	-1	-0.856	-0.913	45.411	-0.013	-0.013	0.000	0.000	0.000	0.000
277	A	281	LEU	0	0.039	0.032	44.575	0.000	0.000	0.000	0.000	0.000	0.000
278	A	282	LEU	0	-0.056	-0.030	47.465	0.002	0.002	0.000	0.000	0.000	0.000
279	A	283	VAL	0	0.003	0.004	45.205	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	284	LEU	0	-0.007	0.001	48.354	0.002	0.002	0.000	0.000	0.000	0.000
281	A	285	GLY	0	0.086	0.029	48.715	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	286	ASN	0	0.017	0.012	49.275	0.002	0.002	0.000	0.000	0.000	0.000
283	A	287	THR	0	-0.025	-0.036	45.646	0.000	0.000	0.000	0.000	0.000	0.000
284	A	288	ASN	0	-0.066	-0.045	45.773	0.002	0.002	0.000	0.000	0.000	0.000
285	A	289	ASN	0	-0.021	-0.005	46.808	0.000	0.000	0.000	0.000	0.000	0.000
286	A	290	LYS	1	0.928	0.955	42.219	-0.007	-0.007	0.000	0.000	0.000	0.000
287	A	291	GLY	0	0.096	0.056	41.592	0.000	0.000	0.000	0.000	0.000	0.000
288	A	292	LEU	0	-0.042	-0.026	36.978	0.003	0.003	0.000	0.000	0.000	0.000
289	A	293	VAL	0	0.006	0.000	31.772	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	294	ALA	0	0.017	0.020	33.943	0.002	0.002	0.000	0.000	0.000	0.000
291	A	295	TYR	0	-0.003	-0.022	27.815	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	296	GLY	0	0.028	0.015	30.945	0.002	0.002	0.000	0.000	0.000	0.000
293	A	297	ALA	0	-0.035	-0.015	28.841	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	298	ILE	0	-0.042	-0.033	22.131	-0.009	-0.009	0.000	0.000	0.000	0.000
295	A	299	MET	0	0.023	-0.005	24.854	0.004	0.004	0.000	0.000	0.000	0.000
296	A	300	ASP	-1	-0.826	-0.891	18.609	-0.231	-0.231	0.000	0.000	0.000	0.000
297	A	301	GLN	0	0.037	0.007	20.557	0.004	0.004	0.000	0.000	0.000	0.000
298	A	302	GLU	-1	-0.796	-0.862	16.457	-0.202	-0.202	0.000	0.000	0.000	0.000
299	A	303	ALA	0	0.010	0.026	19.596	0.021	0.021	0.000	0.000	0.000	0.000
300	A	304	VAL	0	-0.005	-0.011	21.892	0.016	0.016	0.000	0.000	0.000	0.000
301	A	305	ARG	1	0.783	0.859	18.446	0.185	0.185	0.000	0.000	0.000	0.000
302	A	306	THR	0	-0.074	-0.066	19.607	0.014	0.014	0.000	0.000	0.000	0.000
303	A	307	GLY	0	0.007	0.019	23.001	0.013	0.013	0.000	0.000	0.000	0.000
304	A	308	ALA	0	-0.025	-0.004	22.401	0.010	0.010	0.000	0.000	0.000	0.000
305	A	309	THR	0	0.017	0.004	24.411	0.002	0.002	0.000	0.000	0.000	0.000
306	A	310	GLN	0	-0.001	0.005	26.158	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	311	ASN	0	-0.048	-0.040	23.716	0.015	0.015	0.000	0.000	0.000	0.000
308	A	312	MET	0	0.010	0.031	26.319	-0.004	-0.004	0.000	0.000	0.000	0.000
309	A	313	PHE	0	0.013	-0.001	21.671	-0.006	-0.006	0.000	0.000	0.000	0.000
310	A	314	TYR	0	0.017	0.008	17.955	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	315	PRO	0	-0.006	0.016	15.286	-0.022	-0.022	0.000	0.000	0.000	0.000
312	A	316	LYS	1	0.860	0.917	13.404	0.273	0.273	0.000	0.000	0.000	0.000
313	A	317	ASN	0	-0.021	-0.040	6.197	0.041	0.041	0.000	0.000	0.000	0.000
314	A	318	TRP	0	-0.078	-0.046	7.654	0.031	0.031	0.000	0.000	0.000	0.000
315	A	319	ILE	0	0.018	-0.003	2.562	-0.304	-0.322	1.271	-0.334	-0.919	-0.002
316	A	320	GLU	-1	-0.844	-0.903	6.593	-0.437	-0.437	0.000	0.000	0.000	0.000
317	A	321	ASP	-1	-0.899	-0.959	8.872	-1.253	-1.253	0.000	0.000	0.000	0.000
318	A	322	GLY	0	0.005	-0.009	10.013	0.146	0.146	0.000	0.000	0.000	0.000
319	A	323	ASP	-1	-0.937	-0.963	10.551	-0.563	-0.563	0.000	0.000	0.000	0.000
320	A	324	PRO	0	-0.080	-0.021	10.051	-0.044	-0.044	0.000	0.000	0.000	0.000
321	A	325	ALA	0	0.036	0.016	6.102	0.020	0.020	0.000	0.000	0.000	0.000
322	A	326	ILE	0	-0.013	0.002	6.988	-0.076	-0.076	0.000	0.000	0.000	0.000
323	A	327	GLU	-1	-0.754	-0.826	3.202	-1.993	-0.987	0.075	-0.507	-0.574	-0.004
324	A	328	TYR	0	0.016	-0.020	6.309	0.291	0.291	0.000	0.000	0.000	0.000
325	A	329	VAL	0	-0.011	-0.003	8.849	-0.039	-0.039	0.000	0.000	0.000	0.000
326	A	330	GLN	0	-0.006	-0.001	11.382	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	331	THR	0	-0.003	-0.015	14.975	0.015	0.015	0.000	0.000	0.000	0.000
328	A	332	HIS	0	0.005	0.015	17.886	0.023	0.023	0.000	0.000	0.000	0.000
329	A	333	SER	0	0.012	-0.026	21.001	0.015	0.015	0.000	0.000	0.000	0.000
330	A	334	ALA	0	0.011	0.010	24.623	-0.009	-0.009	0.000	0.000	0.000	0.000
331	A	335	PRO	0	0.000	0.018	27.651	0.005	0.005	0.000	0.000	0.000	0.000
332	A	336	GLN	0	-0.010	-0.037	30.634	-0.007	-0.007	0.000	0.000	0.000	0.000
333	A	337	PRO	0	-0.040	-0.008	33.973	0.003	0.003	0.000	0.000	0.000	0.000
334	A	338	VAL	0	0.027	0.026	36.713	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	339	PRO	0	0.007	0.015	40.047	0.003	0.003	0.000	0.000	0.000	0.000
336	A	340	ALA	0	0.075	0.039	43.045	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	341	ASP	-1	-0.740	-0.845	45.549	-0.011	-0.011	0.000	0.000	0.000	0.000
338	A	342	ILE	0	-0.012	0.001	44.576	0.001	0.001	0.000	0.000	0.000	0.000
339	A	343	ARG	1	0.874	0.899	47.926	0.011	0.011	0.000	0.000	0.000	0.000
340	A	344	LYS	1	0.838	0.936	49.621	0.007	0.007	0.000	0.000	0.000	0.000
341	A	345	PHE	0	-0.008	-0.007	44.850	0.001	0.001	0.000	0.000	0.000	0.000
342	A	346	VAL	0	0.002	0.016	49.773	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	347	THR	0	-0.004	0.002	47.397	0.001	0.001	0.000	0.000	0.000	0.000
344	A	348	VAL	0	-0.013	-0.012	50.048	0.000	0.000	0.000	0.000	0.000	0.000
345	A	349	LYS	1	0.870	0.942	48.759	0.017	0.017	0.000	0.000	0.000	0.000
346	A	350	ILE	0	-0.037	-0.018	51.753	0.001	0.001	0.000	0.000	0.000	0.000
347	A	351	ALA	0	0.007	0.014	53.410	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:5:ALA)