FMO DATABASE

FMODB ID: JL159

Calculation Name: 5XW3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5XW3

Chain ID: A

ChEMBL ID:

UniProt ID: A0A2A8

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:

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	265
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3241013.458943
FMO2-HF: Nuclear repulsion	3142282.046686
FMO2-HF: Total energy	-98731.412257
FMO2-MP2: Total energy	-99023.173355

3D Structure Molmil

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.
-1.263	2.55	0.486	-1.479	-2.82	0.002

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 : 0.010 / q_NPA : -0.013

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	0.002	0.007	3.240	-1.717	0.948	0.392	-1.037	-2.019	0.001
4	A	4	TYR	0	0.053	0.021	5.133	-0.207	-0.146	-0.001	-0.005	-0.056	0.000
5	A	5	ARG	1	0.791	0.878	2.704	0.346	1.433	0.095	-0.437	-0.745	0.001
6	A	6	GLY	0	0.064	0.028	8.848	-0.005	-0.005	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.017	0.000	12.355	-0.013	-0.013	0.000	0.000	0.000	0.000
8	A	8	HIS	0	0.078	0.046	13.333	-0.007	-0.007	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.896	-0.937	9.438	0.040	0.040	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.059	-0.025	13.089	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.040	-0.006	15.245	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.043	-0.026	17.673	0.002	0.002	0.000	0.000	0.000	0.000
13	A	13	HIS	0	-0.028	-0.030	15.959	0.011	0.011	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.043	-0.020	17.657	0.009	0.009	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.020	0.010	19.524	0.008	0.008	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.009	0.001	21.119	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.009	-0.001	23.614	0.009	0.009	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.808	-0.883	25.883	0.072	0.072	0.000	0.000	0.000	0.000
19	A	19	ILE	0	-0.055	-0.021	28.792	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	20	THR	0	-0.009	-0.010	30.620	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.912	0.960	31.441	-0.053	-0.053	0.000	0.000	0.000	0.000
22	A	22	PHE	0	-0.030	-0.029	35.655	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.022	-0.022	38.483	0.002	0.002	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.001	0.011	36.571	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	25	PRO	0	0.003	0.006	40.707	0.000	0.000	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.869	-0.932	40.757	0.047	0.047	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.006	-0.018	38.640	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.052	-0.004	37.957	0.002	0.002	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.835	0.905	29.042	-0.077	-0.077	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.013	0.006	33.420	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	31	PHE	0	-0.013	-0.003	27.820	0.003	0.003	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.020	0.017	28.809	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.823	0.906	21.785	-0.080	-0.080	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.000	-0.008	23.912	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.687	-0.819	24.070	0.060	0.060	0.000	0.000	0.000	0.000
36	A	36	PHE	0	-0.008	0.000	25.046	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.021	-0.024	19.750	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	ASN	0	-0.065	-0.015	20.514	0.004	0.004	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.013	0.015	18.289	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	40	GLY	0	-0.034	-0.028	20.873	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.020	-0.001	23.993	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.049	-0.035	25.665	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	VAL	0	0.092	0.031	25.623	0.001	0.001	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.930	0.967	26.634	-0.022	-0.022	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.758	-0.852	22.607	0.033	0.033	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.706	0.796	21.614	-0.062	-0.062	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.017	0.008	24.256	0.001	0.001	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.027	0.001	26.207	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.956	0.976	16.221	-0.055	-0.055	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.789	-0.883	23.086	0.038	0.038	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.078	-0.026	25.084	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.015	0.004	23.178	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.883	-0.959	19.806	0.046	0.046	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.858	-0.929	23.945	0.028	0.028	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.019	-0.013	27.345	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.001	0.007	22.714	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.947	-0.950	24.495	0.035	0.035	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.771	0.886	26.776	-0.028	-0.028	0.000	0.000	0.000	0.000
59	A	59	GLY	0	-0.024	-0.016	29.207	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.104	-0.056	30.614	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	61	VAL	0	-0.040	-0.017	27.864	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	62	THR	0	-0.012	-0.004	26.848	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.787	-0.924	19.978	0.043	0.043	0.000	0.000	0.000	0.000
64	A	64	GLY	0	-0.036	0.006	24.628	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	65	GLY	0	-0.048	-0.031	26.307	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.064	-0.043	28.314	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	ILE	0	-0.036	-0.022	27.708	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.013	-0.016	30.801	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.779	-0.915	31.479	0.019	0.019	0.000	0.000	0.000	0.000
70	A	70	PRO	0	-0.032	0.003	34.482	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	71	THR	0	0.025	0.008	36.259	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.019	0.012	31.912	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.033	0.035	32.280	0.002	0.002	0.000	0.000	0.000	0.000
74	A	74	ASN	0	-0.112	-0.087	32.501	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	75	THR	0	0.024	0.012	28.061	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.007	0.015	26.944	0.002	0.002	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.010	-0.025	21.888	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.029	0.014	22.393	0.002	0.002	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.010	0.015	22.806	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.009	-0.007	24.218	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.008	-0.006	18.694	0.002	0.002	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.040	0.016	19.578	0.005	0.005	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.017	0.000	20.726	0.002	0.002	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.019	-0.004	19.039	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	GLN	0	-0.060	-0.026	15.773	0.001	0.001	0.000	0.000	0.000	0.000
86	A	86	HIS	1	0.810	0.922	17.871	-0.041	-0.041	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.874	-0.929	20.616	0.034	0.034	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.056	-0.015	22.462	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.929	0.960	25.435	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.048	0.026	26.703	0.001	0.001	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.036	-0.020	29.447	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	92	VAL	0	0.001	0.004	32.211	0.001	0.001	0.000	0.000	0.000	0.000
93	A	93	CYS	0	-0.071	-0.032	34.682	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	94	VAL	0	0.032	0.015	37.943	0.001	0.001	0.000	0.000	0.000	0.000
95	A	95	PRO	0	0.001	0.026	40.060	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.874	-0.944	42.622	0.002	0.002	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.909	0.944	42.903	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	98	PHE	0	-0.028	-0.006	38.592	0.000	0.000	0.000	0.000	0.000	0.000
99	A	99	SER	0	0.001	0.001	37.570	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	ILE	0	0.048	0.029	37.721	0.000	0.000	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.784	-0.897	35.262	0.007	0.007	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.886	0.944	29.293	-0.016	-0.016	0.000	0.000	0.000	0.000
103	A	103	GLN	0	-0.023	-0.008	33.086	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.954	-0.973	33.392	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.020	-0.006	27.246	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	106	MET	0	0.009	-0.002	28.398	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.966	0.979	29.270	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	ALA	0	-0.045	-0.005	27.277	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.056	-0.034	23.600	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.001	0.009	25.215	0.003	0.003	0.000	0.000	0.000	0.000
111	A	111	ALA	0	-0.024	0.002	27.032	0.000	0.000	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.049	-0.027	29.695	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.008	0.009	33.057	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.053	-0.025	35.903	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	HIS	0	-0.009	-0.037	39.359	0.001	0.001	0.000	0.000	0.000	0.000
116	A	116	THR	0	-0.033	-0.018	42.381	0.000	0.000	0.000	0.000	0.000	0.000
117	A	117	PRO	0	0.014	-0.001	44.687	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	THR	0	0.031	0.008	46.579	0.001	0.001	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.912	-0.955	48.062	0.004	0.004	0.000	0.000	0.000	0.000
120	A	120	GLN	0	-0.016	0.001	48.404	0.001	0.001	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.038	0.046	46.082	0.001	0.001	0.000	0.000	0.000	0.000
122	A	122	MET	0	0.041	0.011	39.063	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	THR	0	0.002	-0.021	43.628	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.037	0.004	45.794	0.000	0.000	0.000	0.000	0.000	0.000
125	A	125	ALA	0	-0.027	-0.010	40.791	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	ILE	0	0.014	0.005	41.077	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.040	-0.011	42.208	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	LYS	1	1.011	1.005	41.414	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.032	0.001	38.224	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.902	0.946	39.656	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.977	-0.995	41.722	0.005	0.005	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.004	0.000	38.670	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	VAL	0	0.035	0.009	36.719	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	ASN	0	-0.094	-0.032	38.805	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.975	-0.984	40.439	0.003	0.003	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.081	-0.033	34.679	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	PRO	0	0.003	0.014	35.451	0.001	0.001	0.000	0.000	0.000	0.000
138	A	138	ASN	0	-0.006	0.010	28.784	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	SER	0	0.032	0.020	31.968	0.001	0.001	0.000	0.000	0.000	0.000
140	A	140	TYR	0	0.047	0.019	30.782	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	SER	0	-0.030	-0.012	33.204	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	PRO	0	-0.018	0.013	32.419	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	SER	0	0.047	0.017	34.811	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	GLN	0	0.057	0.015	36.417	0.000	0.000	0.000	0.000	0.000	0.000
145	A	145	PHE	0	0.006	-0.001	35.824	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.030	-0.023	33.091	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	ASN	0	-0.055	-0.048	32.227	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.888	-0.941	33.271	0.017	0.017	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.005	-0.005	34.819	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	ASN	0	0.048	0.025	31.521	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	PRO	0	0.054	0.021	31.871	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.815	0.895	29.067	-0.029	-0.029	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.080	0.035	26.433	0.003	0.003	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.011	-0.006	26.144	0.003	0.003	0.000	0.000	0.000	0.000
155	A	155	PHE	0	-0.032	0.006	27.782	0.004	0.004	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.928	0.961	24.866	-0.041	-0.041	0.000	0.000	0.000	0.000
157	A	157	THR	0	-0.016	-0.004	21.994	0.004	0.004	0.000	0.000	0.000	0.000
158	A	158	LEU	0	0.010	0.004	23.185	0.005	0.005	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.047	0.014	25.128	0.004	0.004	0.000	0.000	0.000	0.000
160	A	160	PRO	0	-0.026	-0.028	22.862	0.004	0.004	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.735	-0.833	20.006	0.086	0.086	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.015	-0.002	22.305	0.008	0.008	0.000	0.000	0.000	0.000
163	A	163	TRP	0	0.046	0.026	25.394	0.003	0.003	0.000	0.000	0.000	0.000
164	A	164	SER	0	-0.036	-0.016	19.523	0.005	0.005	0.000	0.000	0.000	0.000
165	A	165	ALA	0	-0.009	-0.003	21.472	0.007	0.007	0.000	0.000	0.000	0.000
166	A	166	LEU	0	0.000	-0.005	22.371	0.004	0.004	0.000	0.000	0.000	0.000
167	A	167	ASN	0	-0.017	0.003	23.373	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	168	GLY	0	-0.017	-0.022	26.031	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.999	-0.981	28.843	0.079	0.079	0.000	0.000	0.000	0.000
170	A	170	ILE	0	-0.049	-0.032	28.253	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	ASN	0	0.023	0.017	32.465	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	ILE	0	0.018	0.015	35.652	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	173	PHE	0	-0.019	-0.006	31.292	0.002	0.002	0.000	0.000	0.000	0.000
174	A	174	VAL	0	0.050	0.026	34.646	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	175	ALA	0	-0.001	0.003	33.622	0.002	0.002	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.048	0.044	35.409	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.027	-0.002	36.429	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.041	0.035	37.692	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	THR	0	0.012	0.001	36.464	0.002	0.002	0.000	0.000	0.000	0.000
180	A	180	GLY	0	-0.039	-0.019	34.003	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	GLY	0	0.007	0.009	33.808	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	THR	0	-0.023	-0.036	29.927	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	PHE	0	-0.019	-0.008	32.653	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	MET	0	0.030	0.034	32.852	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.014	0.026	32.546	0.002	0.002	0.000	0.000	0.000	0.000
186	A	186	THR	0	0.026	-0.020	29.138	0.003	0.003	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.018	0.005	31.293	0.002	0.002	0.000	0.000	0.000	0.000
188	A	188	SER	0	-0.029	-0.017	34.281	0.000	0.000	0.000	0.000	0.000	0.000
189	A	189	TYR	0	0.023	0.021	26.095	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	LEU	0	-0.012	-0.015	29.434	0.002	0.002	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.860	0.939	32.398	-0.035	-0.035	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.957	-0.974	32.917	0.041	0.041	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.820	0.932	27.286	-0.065	-0.065	0.000	0.000	0.000	0.000
194	A	194	ASN	0	0.025	0.009	32.495	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	195	ILE	0	0.032	0.023	35.503	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.940	-0.974	38.736	0.037	0.037	0.000	0.000	0.000	0.000
197	A	197	ILE	0	-0.106	-0.046	33.119	0.001	0.001	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.852	0.910	37.512	-0.034	-0.034	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.045	-0.026	36.424	0.001	0.001	0.000	0.000	0.000	0.000
200	A	200	VAL	0	0.012	-0.005	38.256	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	201	ILE	0	-0.023	-0.014	38.689	0.001	0.001	0.000	0.000	0.000	0.000
202	A	202	VAL	0	-0.024	-0.022	38.486	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.896	-0.951	40.610	0.020	0.020	0.000	0.000	0.000	0.000
204	A	204	PRO	0	-0.009	-0.001	41.514	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.854	-0.958	43.894	0.016	0.016	0.000	0.000	0.000	0.000
206	A	206	GLY	0	-0.061	-0.007	45.883	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	236	PHE	0	-0.035	-0.024	41.364	0.000	0.000	0.000	0.000	0.000	0.000
208	A	237	ASP	-1	-0.854	-0.916	41.582	0.032	0.032	0.000	0.000	0.000	0.000
209	A	238	GLU	-1	-0.912	-0.966	43.122	0.026	0.026	0.000	0.000	0.000	0.000
210	A	239	ILE	0	-0.048	-0.009	43.215	0.001	0.001	0.000	0.000	0.000	0.000
211	A	240	HIS	0	-0.039	-0.026	42.495	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	241	THR	0	0.002	-0.004	44.169	0.001	0.001	0.000	0.000	0.000	0.000
213	A	242	ILE	0	-0.094	-0.043	42.247	0.000	0.000	0.000	0.000	0.000	0.000
214	A	243	SER	0	0.044	0.028	45.329	0.000	0.000	0.000	0.000	0.000	0.000
215	A	244	ASP	-1	-0.817	-0.920	44.484	0.018	0.018	0.000	0.000	0.000	0.000
216	A	245	ARG	1	0.870	0.933	44.611	-0.015	-0.015	0.000	0.000	0.000	0.000
217	A	246	ASN	0	0.028	-0.013	45.047	0.000	0.000	0.000	0.000	0.000	0.000
218	A	247	ALA	0	0.030	0.034	40.600	0.001	0.001	0.000	0.000	0.000	0.000
219	A	248	PHE	0	-0.015	-0.010	40.552	0.001	0.001	0.000	0.000	0.000	0.000
220	A	249	LEU	0	-0.065	-0.036	41.614	0.000	0.000	0.000	0.000	0.000	0.000
221	A	250	ARG	1	0.917	0.941	38.890	-0.027	-0.027	0.000	0.000	0.000	0.000
222	A	251	VAL	0	-0.001	0.013	36.521	0.001	0.001	0.000	0.000	0.000	0.000
223	A	252	LYS	1	0.920	0.955	37.019	-0.016	-0.016	0.000	0.000	0.000	0.000
224	A	253	GLU	-1	-0.876	-0.923	38.667	0.027	0.027	0.000	0.000	0.000	0.000
225	A	254	LEU	0	0.013	0.009	33.318	0.001	0.001	0.000	0.000	0.000	0.000
226	A	255	ALA	0	0.011	0.023	33.895	0.002	0.002	0.000	0.000	0.000	0.000
227	A	256	GLN	0	-0.078	-0.039	34.679	0.001	0.001	0.000	0.000	0.000	0.000
228	A	257	LYS	1	0.862	0.928	36.250	-0.032	-0.032	0.000	0.000	0.000	0.000
229	A	258	GLU	-1	-0.806	-0.917	31.263	0.054	0.054	0.000	0.000	0.000	0.000
230	A	259	GLY	0	-0.023	0.021	30.444	0.003	0.003	0.000	0.000	0.000	0.000
231	A	260	LEU	0	-0.020	-0.020	27.715	0.001	0.001	0.000	0.000	0.000	0.000
232	A	261	LEU	0	-0.036	-0.020	29.938	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	262	VAL	0	-0.023	-0.008	30.300	0.000	0.000	0.000	0.000	0.000	0.000
234	A	263	GLY	0	0.015	0.008	32.474	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	264	SER	0	0.011	-0.018	34.995	0.002	0.002	0.000	0.000	0.000	0.000
236	A	265	SER	0	0.021	0.011	35.150	0.000	0.000	0.000	0.000	0.000	0.000
237	A	266	SER	0	0.008	-0.017	32.523	0.002	0.002	0.000	0.000	0.000	0.000
238	A	267	GLY	0	-0.019	0.012	34.617	0.001	0.001	0.000	0.000	0.000	0.000
239	A	268	ALA	0	0.005	-0.012	37.736	0.000	0.000	0.000	0.000	0.000	0.000
240	A	269	ALA	0	0.020	0.009	35.139	0.000	0.000	0.000	0.000	0.000	0.000
241	A	270	PHE	0	0.020	0.004	35.359	0.001	0.001	0.000	0.000	0.000	0.000
242	A	271	HIS	0	0.021	0.014	37.219	0.001	0.001	0.000	0.000	0.000	0.000
243	A	272	ALA	0	0.030	0.009	39.642	0.000	0.000	0.000	0.000	0.000	0.000
244	A	273	SER	0	-0.004	-0.014	36.544	0.001	0.001	0.000	0.000	0.000	0.000
245	A	274	LEU	0	-0.035	-0.015	38.819	0.001	0.001	0.000	0.000	0.000	0.000
246	A	275	LEU	0	-0.016	0.007	41.061	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	276	GLU	-1	-0.792	-0.873	40.425	0.032	0.032	0.000	0.000	0.000	0.000
248	A	277	ALA	0	-0.010	-0.025	39.369	0.000	0.000	0.000	0.000	0.000	0.000
249	A	278	GLU	-1	-0.960	-0.972	41.266	0.027	0.027	0.000	0.000	0.000	0.000
250	A	279	LYS	1	0.875	0.945	44.868	-0.029	-0.029	0.000	0.000	0.000	0.000
251	A	280	ALA	0	-0.025	0.004	41.262	0.000	0.000	0.000	0.000	0.000	0.000
252	A	281	ALA	0	0.020	0.020	43.296	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	282	PRO	0	0.004	0.035	41.155	0.002	0.002	0.000	0.000	0.000	0.000
254	A	283	GLY	0	-0.029	-0.009	37.666	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	284	THR	0	-0.078	-0.076	37.151	0.001	0.001	0.000	0.000	0.000	0.000
256	A	285	ASN	0	0.026	0.001	31.465	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	286	ILE	0	-0.007	-0.010	34.507	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	287	VAL	0	0.024	0.016	29.202	0.003	0.003	0.000	0.000	0.000	0.000
259	A	288	THR	0	-0.030	-0.030	31.481	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	289	ILE	0	-0.022	-0.018	28.887	0.004	0.004	0.000	0.000	0.000	0.000
261	A	290	PHE	0	-0.028	-0.016	29.224	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	291	PRO	0	-0.006	-0.014	28.949	0.002	0.002	0.000	0.000	0.000	0.000
263	A	292	ASP	-1	-0.759	-0.869	29.706	0.027	0.027	0.000	0.000	0.000	0.000
264	A	293	SER	0	0.068	0.044	28.470	0.002	0.002	0.000	0.000	0.000	0.000
265	A	294	SER	0	-0.061	-0.027	30.551	-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:1:MET)