FMO DATABASE

FMODB ID: 4JRQN

Calculation Name: 2AH5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2AH5

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H2

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	OptAll
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	210
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2466741.626477
FMO2-HF: Nuclear repulsion	2385201.659494
FMO2-HF: Total energy	-81539.966983
FMO2-MP2: Total energy	-81780.206093

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.
-27.554	-14.82	8.738	-7.681	-13.785	-0.067

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 : -0.001 / q_NPA : 0.001

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	SER	0	-0.058	-0.033	3.421	-3.016	-0.693	0.009	-0.998	-1.334	0.002
4	A	4	ILE	0	-0.050	-0.001	2.395	-0.930	0.084	1.071	-0.780	-1.304	-0.001
5	A	5	THR	0	-0.013	-0.021	5.686	0.108	0.108	0.000	0.000	0.000	0.000
6	A	6	ALA	0	-0.005	0.006	8.518	0.195	0.195	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.007	0.010	7.410	-0.262	-0.262	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.019	-0.012	9.925	0.241	0.241	0.000	0.000	0.000	0.000
9	A	9	PHE	0	0.057	0.018	12.203	-0.129	-0.129	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.699	-0.809	14.961	-0.388	-0.388	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.029	-0.021	18.204	-0.028	-0.028	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.756	-0.849	21.061	-0.340	-0.340	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.026	0.039	21.494	-0.023	-0.023	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.058	-0.052	15.756	-0.032	-0.032	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.007	0.002	16.592	-0.022	-0.022	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.008	-0.029	19.852	0.027	0.027	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.777	-0.840	23.645	-0.276	-0.276	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.034	-0.065	26.081	0.021	0.021	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.036	-0.056	28.527	0.028	0.028	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.006	-0.002	30.045	0.019	0.019	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.048	0.025	32.756	0.014	0.014	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.042	-0.016	28.483	0.014	0.014	0.000	0.000	0.000	0.000
23	A	23	HIS	0	0.025	0.005	32.954	0.009	0.009	0.000	0.000	0.000	0.000
24	A	24	ASN	0	-0.047	-0.026	35.232	0.017	0.017	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.017	0.021	35.656	0.010	0.010	0.000	0.000	0.000	0.000
26	A	26	PHE	0	0.009	0.006	32.609	0.010	0.010	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.026	-0.028	38.044	0.011	0.011	0.000	0.000	0.000	0.000
28	A	28	TYR	0	-0.081	-0.053	40.795	0.008	0.008	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.001	-0.020	40.003	0.006	0.006	0.000	0.000	0.000	0.000
30	A	30	PHE	0	0.017	-0.012	38.859	0.005	0.005	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.797	0.897	44.001	0.111	0.111	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.797	-0.866	45.814	-0.100	-0.100	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.036	-0.017	43.704	0.004	0.004	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.033	0.000	47.717	0.004	0.004	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.045	-0.024	45.281	0.004	0.004	0.000	0.000	0.000	0.000
36	A	36	PRO	0	-0.029	-0.031	46.315	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.010	0.003	40.698	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	38	PRO	0	-0.010	0.006	38.433	0.004	0.004	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.781	-0.869	37.157	-0.135	-0.135	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.053	0.015	35.414	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.869	0.940	32.434	0.121	0.121	0.000	0.000	0.000	0.000
42	A	42	THR	0	-0.021	-0.039	32.435	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.005	0.003	33.447	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.953	0.962	29.041	0.184	0.184	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.007	0.020	29.034	-0.016	-0.016	0.000	0.000	0.000	0.000
46	A	46	PHE	0	-0.011	-0.021	29.276	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	47	MET	0	-0.116	-0.019	27.481	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.063	0.021	25.144	-0.026	-0.026	0.000	0.000	0.000	0.000
49	A	49	PRO	0	-0.045	-0.009	25.655	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.038	0.023	27.555	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.019	0.035	29.961	0.009	0.009	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.862	-0.954	32.993	-0.163	-0.163	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.004	-0.013	31.816	0.011	0.011	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.018	-0.005	31.732	0.005	0.005	0.000	0.000	0.000	0.000
55	A	55	PHE	0	0.026	0.006	34.052	0.008	0.008	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.015	-0.010	36.653	0.008	0.008	0.000	0.000	0.000	0.000
57	A	57	THR	0	-0.084	-0.046	34.823	0.008	0.008	0.000	0.000	0.000	0.000
58	A	58	CYS	0	-0.103	-0.046	38.009	0.004	0.004	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.011	0.016	41.084	0.003	0.003	0.000	0.000	0.000	0.000
60	A	60	SER	0	0.025	0.019	42.722	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.959	0.974	42.139	0.073	0.073	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.915	-0.977	43.391	-0.084	-0.084	0.000	0.000	0.000	0.000
63	A	63	GLN	0	-0.003	-0.004	45.218	0.001	0.001	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.026	0.011	38.472	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	65	SER	0	0.018	-0.003	40.447	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.909	-0.939	41.851	-0.098	-0.098	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.043	0.012	40.615	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.006	0.002	36.564	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.028	-0.008	38.789	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	70	ILE	0	0.004	0.007	41.257	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	71	TYR	0	0.061	0.039	32.546	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.868	0.897	31.791	0.194	0.194	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.105	-0.049	37.577	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	74	TYR	0	-0.018	-0.038	37.559	0.003	0.003	0.000	0.000	0.000	0.000
75	A	75	TYR	0	0.046	0.014	30.049	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.827	0.911	32.936	0.217	0.217	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.014	0.009	36.621	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.835	0.909	38.166	0.159	0.159	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.028	0.011	35.097	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.049	-0.021	30.861	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	81	TYR	0	-0.003	-0.007	31.579	-0.016	-0.016	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.825	-0.856	33.699	-0.174	-0.174	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.016	-0.018	28.710	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	GLN	0	-0.049	-0.022	27.673	0.014	0.014	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.056	0.028	22.718	-0.015	-0.015	0.000	0.000	0.000	0.000
86	A	86	PHE	0	0.014	0.013	21.167	0.034	0.034	0.000	0.000	0.000	0.000
87	A	87	PRO	0	-0.010	-0.028	22.204	-0.021	-0.021	0.000	0.000	0.000	0.000
88	A	88	GLN	0	-0.075	-0.057	18.376	0.005	0.005	0.000	0.000	0.000	0.000
89	A	89	ILE	0	0.015	0.028	17.571	-0.074	-0.074	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.009	0.001	17.915	-0.057	-0.057	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.806	-0.898	17.064	-0.642	-0.642	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.024	-0.008	11.502	-0.068	-0.068	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.003	0.001	13.474	-0.150	-0.150	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.940	-0.952	15.156	-0.592	-0.592	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.913	-0.959	11.226	-1.015	-1.015	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.037	-0.007	8.350	-0.187	-0.187	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.015	-0.035	11.073	-0.062	-0.062	0.000	0.000	0.000	0.000
98	A	98	SER	0	-0.089	-0.044	11.360	0.052	0.052	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.075	-0.044	8.034	0.057	0.057	0.000	0.000	0.000	0.000
100	A	100	TYR	0	-0.054	-0.027	4.242	-0.796	-0.628	-0.001	-0.014	-0.153	0.000
101	A	101	PRO	0	0.004	0.033	10.904	0.117	0.117	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.013	-0.010	11.906	-0.172	-0.172	0.000	0.000	0.000	0.000
103	A	103	TYR	0	-0.068	-0.067	13.560	0.148	0.148	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.047	-0.016	15.509	-0.053	-0.053	0.000	0.000	0.000	0.000
105	A	105	THR	0	0.014	-0.003	16.466	0.018	0.018	0.000	0.000	0.000	0.000
106	A	106	THR	0	-0.033	-0.031	18.692	0.009	0.009	0.000	0.000	0.000	0.000
107	A	107	THR	0	0.032	-0.005	21.399	0.009	0.009	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.745	0.861	24.394	0.353	0.353	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.755	-0.837	26.179	-0.246	-0.246	0.000	0.000	0.000	0.000
110	A	110	THR	0	0.015	0.010	25.692	-0.014	-0.014	0.000	0.000	0.000	0.000
111	A	111	SER	0	-0.010	-0.004	27.303	-0.016	-0.016	0.000	0.000	0.000	0.000
112	A	112	THR	0	0.002	-0.034	29.678	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.027	0.014	24.199	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	114	GLN	0	0.009	0.016	25.277	-0.015	-0.015	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.859	-0.941	26.952	-0.250	-0.250	0.000	0.000	0.000	0.000
116	A	116	MET	0	-0.006	0.028	26.158	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.041	0.020	23.724	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.838	0.914	25.381	0.313	0.313	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.035	-0.031	28.363	0.010	0.010	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.035	-0.005	26.212	0.013	0.013	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.963	-0.976	25.941	-0.328	-0.328	0.000	0.000	0.000	0.000
122	A	122	ILE	0	0.040	0.017	21.205	-0.024	-0.024	0.000	0.000	0.000	0.000
123	A	123	HIS	0	-0.037	-0.028	21.808	-0.037	-0.037	0.000	0.000	0.000	0.000
124	A	124	HIS	0	-0.031	-0.014	21.883	0.012	0.012	0.000	0.000	0.000	0.000
125	A	125	PHE	0	0.001	0.009	17.952	0.001	0.001	0.000	0.000	0.000	0.000
126	A	126	PHE	0	-0.020	-0.020	16.120	-0.083	-0.083	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.827	-0.881	17.238	-0.635	-0.635	0.000	0.000	0.000	0.000
128	A	128	GLY	0	-0.039	-0.025	19.133	0.067	0.067	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.049	-0.025	19.397	-0.049	-0.049	0.000	0.000	0.000	0.000
130	A	130	TYR	0	-0.018	-0.028	19.515	0.065	0.065	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.045	0.006	21.848	-0.033	-0.033	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.010	-0.005	24.293	0.017	0.017	0.000	0.000	0.000	0.000
133	A	133	SER	0	-0.038	-0.038	26.619	0.012	0.012	0.000	0.000	0.000	0.000
134	A	134	PRO	0	-0.039	-0.042	29.061	0.003	0.003	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.919	-0.929	25.855	-0.229	-0.229	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.022	0.013	23.698	0.002	0.002	0.000	0.000	0.000	0.000
137	A	137	PRO	0	-0.037	-0.008	25.724	-0.014	-0.014	0.000	0.000	0.000	0.000
138	A	138	HIS	0	-0.014	-0.018	23.863	-0.013	-0.013	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.821	0.881	18.395	0.462	0.462	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.053	0.028	18.190	-0.037	-0.037	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.844	-0.914	19.142	-0.245	-0.245	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.012	0.001	20.099	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	143	ILE	0	-0.016	0.003	14.403	-0.029	-0.029	0.000	0.000	0.000	0.000
144	A	144	HIS	0	0.024	0.002	16.799	-0.037	-0.037	0.000	0.000	0.000	0.000
145	A	145	GLN	0	-0.043	-0.030	18.685	-0.017	-0.017	0.000	0.000	0.000	0.000
146	A	146	ALA	0	0.016	0.021	17.000	0.011	0.011	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.022	-0.013	12.394	-0.025	-0.025	0.000	0.000	0.000	0.000
148	A	148	GLN	0	-0.038	-0.018	16.248	0.039	0.039	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.065	-0.039	19.537	0.036	0.036	0.000	0.000	0.000	0.000
150	A	150	HIS	0	-0.006	0.017	16.990	0.024	0.024	0.000	0.000	0.000	0.000
151	A	151	GLN	0	-0.084	-0.038	17.347	0.003	0.003	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.025	0.007	12.240	0.010	0.010	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.016	0.004	12.457	0.040	0.040	0.000	0.000	0.000	0.000
154	A	154	PRO	0	0.009	-0.004	11.460	-0.121	-0.121	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.857	-0.944	7.859	-0.273	-0.273	0.000	0.000	0.000	0.000
156	A	156	GLN	0	-0.032	-0.002	6.500	-0.081	-0.081	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.032	0.023	8.249	-0.319	-0.319	0.000	0.000	0.000	0.000
158	A	158	ILE	0	0.002	0.000	4.837	-0.143	-0.143	0.000	0.000	0.000	0.000
159	A	159	ILE	0	-0.022	0.004	7.994	0.120	0.120	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.003	0.008	9.569	-0.028	-0.028	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.040	0.006	11.994	0.114	0.114	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.766	-0.871	15.386	-0.480	-0.480	0.000	0.000	0.000	0.000
163	A	163	THR	0	-0.008	-0.032	18.197	0.084	0.084	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.850	0.898	18.319	0.177	0.177	0.000	0.000	0.000	0.000
165	A	165	PHE	0	0.033	-0.005	18.988	0.009	0.009	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.758	-0.832	15.379	-0.539	-0.539	0.000	0.000	0.000	0.000
167	A	167	MET	0	-0.015	0.009	13.298	-0.038	-0.038	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.068	-0.027	15.009	0.027	0.027	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.074	0.037	16.950	0.019	0.019	0.000	0.000	0.000	0.000
170	A	170	ALA	0	-0.003	0.016	11.432	0.006	0.006	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.933	0.965	13.347	0.145	0.145	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.966	-1.000	14.755	-0.192	-0.192	0.000	0.000	0.000	0.000
173	A	173	THR	0	-0.064	-0.054	14.412	0.004	0.004	0.000	0.000	0.000	0.000
174	A	174	GLY	0	-0.021	-0.006	12.454	0.038	0.038	0.000	0.000	0.000	0.000
175	A	175	ILE	0	-0.053	0.006	9.239	0.027	0.027	0.000	0.000	0.000	0.000
176	A	176	GLN	0	0.054	0.029	2.635	-3.956	-2.129	0.395	-1.029	-1.192	-0.011
177	A	177	LYS	1	0.796	0.884	7.255	0.550	0.550	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.018	-0.004	6.776	0.025	0.025	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.036	0.009	9.953	0.110	0.110	0.000	0.000	0.000	0.000
180	A	180	ILE	0	-0.031	-0.007	13.172	-0.055	-0.055	0.000	0.000	0.000	0.000
181	A	181	THR	0	-0.013	-0.032	15.650	0.065	0.065	0.000	0.000	0.000	0.000
182	A	182	TRP	0	-0.057	-0.027	14.464	0.041	0.041	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.024	0.028	20.689	0.014	0.014	0.000	0.000	0.000	0.000
184	A	184	PHE	0	-0.090	-0.057	21.915	0.036	0.036	0.000	0.000	0.000	0.000
185	A	185	GLY	0	-0.022	0.009	22.022	0.033	0.033	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.936	-0.970	21.983	-0.219	-0.219	0.000	0.000	0.000	0.000
187	A	187	GLN	0	0.039	0.009	18.162	-0.025	-0.025	0.000	0.000	0.000	0.000
188	A	188	ALA	0	-0.026	-0.024	19.621	0.005	0.005	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.848	-0.906	21.964	-0.197	-0.197	0.000	0.000	0.000	0.000
190	A	190	LEU	0	0.041	0.011	16.306	0.015	0.015	0.000	0.000	0.000	0.000
191	A	191	LEU	0	0.030	0.005	15.250	-0.012	-0.012	0.000	0.000	0.000	0.000
192	A	192	ASN	0	-0.102	-0.038	17.090	0.056	0.056	0.000	0.000	0.000	0.000
193	A	193	TYR	0	-0.019	-0.009	16.320	0.038	0.038	0.000	0.000	0.000	0.000
194	A	194	GLN	0	-0.086	-0.035	13.051	-0.019	-0.019	0.000	0.000	0.000	0.000
195	A	195	PRO	0	0.023	0.019	11.151	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.831	-0.910	5.788	-0.611	-0.611	0.000	0.000	0.000	0.000
197	A	197	TYR	0	-0.045	-0.032	6.333	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	198	ILE	0	-0.029	-0.020	8.284	0.058	0.058	0.000	0.000	0.000	0.000
199	A	199	ALA	0	0.004	0.021	11.852	0.016	0.016	0.000	0.000	0.000	0.000
200	A	200	HIS	0	-0.026	-0.030	13.795	0.083	0.083	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.861	0.908	16.132	0.394	0.394	0.000	0.000	0.000	0.000
202	A	202	PRO	0	0.046	0.029	14.949	-0.073	-0.073	0.000	0.000	0.000	0.000
203	A	203	LEU	0	0.054	0.014	13.183	-0.121	-0.121	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.850	-0.899	11.916	-0.556	-0.556	0.000	0.000	0.000	0.000
205	A	205	VAL	0	0.018	0.008	9.012	-0.049	-0.049	0.000	0.000	0.000	0.000
206	A	206	LEU	0	0.031	0.018	7.667	-0.456	-0.456	0.000	0.000	0.000	0.000
207	A	207	ALA	0	-0.023	-0.007	6.357	-0.516	-0.516	0.000	0.000	0.000	0.000
208	A	208	TYR	0	-0.054	-0.025	2.474	-2.738	-0.263	1.954	-1.518	-2.910	-0.012
209	A	209	PHE	0	0.016	0.001	2.313	-6.515	-3.575	2.598	-2.259	-3.278	-0.025
210	A	210	GLN	0	-0.064	-0.023	2.652	-2.679	-0.692	2.712	-1.083	-3.614	-0.020

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