FMO DATABASE

FMODB ID: 3N5GL

Calculation Name: 1P74-A-Xray310

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1P74

Chain ID: A

ChEMBL ID:

UniProt ID: P43876

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	272
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3597518.565085
FMO2-HF: Nuclear repulsion	3492841.747508
FMO2-HF: Total energy	-104676.817577
FMO2-MP2: Total energy	-104981.367152

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: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.
-7.553	-1.843	6.519	-3.337	-8.893	-0.017

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 : -0.019 / q_NPA : -0.030

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	LEU	0	0.043	0.022	3.805	0.457	1.722	-0.003	-0.409	-0.853	0.003
4	A	4	TYR	0	0.016	0.015	5.310	0.327	0.381	0.000	-0.003	-0.051	0.000
5	A	5	ALA	0	0.029	0.000	8.604	0.050	0.050	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.048	0.024	11.392	0.030	0.030	0.000	0.000	0.000	0.000
7	A	7	TRP	0	0.049	0.012	13.948	-0.004	-0.004	0.000	0.000	0.000	0.000
8	A	8	GLY	0	-0.002	-0.015	17.393	0.023	0.023	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.069	0.006	20.726	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.083	0.016	23.511	0.004	0.004	0.000	0.000	0.000	0.000
11	A	11	ILE	0	0.021	-0.006	17.592	0.008	0.008	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.002	0.005	19.411	0.011	0.011	0.000	0.000	0.000	0.000
13	A	13	GLN	0	0.023	0.016	20.472	0.003	0.003	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.018	-0.011	17.630	0.019	0.019	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.948	0.959	17.438	-0.027	-0.027	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.012	0.005	15.081	0.016	0.016	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.044	0.014	11.764	0.031	0.031	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.003	0.006	11.145	0.039	0.039	0.000	0.000	0.000	0.000
19	A	19	ILE	0	-0.005	-0.004	12.782	0.012	0.012	0.000	0.000	0.000	0.000
20	A	20	GLN	0	0.025	-0.003	10.654	0.062	0.062	0.000	0.000	0.000	0.000
21	A	21	ASN	0	0.014	0.006	6.914	0.186	0.186	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.875	0.948	8.432	-0.126	-0.126	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.022	-0.005	11.157	0.005	0.005	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.042	0.013	6.553	0.023	0.023	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.012	0.003	7.919	0.038	0.038	0.000	0.000	0.000	0.000
26	A	26	GLN	0	-0.010	-0.002	8.701	0.021	0.021	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.025	-0.008	11.049	0.017	0.017	0.000	0.000	0.000	0.000
28	A	28	HIS	0	-0.004	0.011	8.534	0.094	0.094	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.032	-0.016	6.921	0.272	0.272	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.009	-0.012	2.307	-1.405	-1.051	2.796	-0.808	-2.342	-0.002
31	A	31	MET	0	-0.070	-0.009	2.932	-1.755	0.740	0.693	-1.192	-1.996	-0.011
32	A	32	GLU	-1	-0.895	-0.943	2.656	-3.169	-1.604	3.019	-1.025	-3.559	-0.007
33	A	33	TYR	0	-0.017	-0.038	4.396	-1.048	-1.071	0.014	0.100	-0.092	0.000
34	A	34	ILE	0	0.031	0.006	7.820	0.003	0.003	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.028	-0.017	10.405	-0.032	-0.032	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.927	0.976	11.629	0.482	0.482	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.022	-0.020	15.249	0.025	0.025	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.004	0.012	18.975	-0.018	-0.018	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.810	-0.902	20.580	-0.105	-0.105	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.037	-0.047	23.714	0.002	0.002	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.884	-0.922	26.730	-0.077	-0.077	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.069	-0.045	24.096	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	43	PHE	0	-0.007	-0.001	19.372	-0.018	-0.018	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.785	-0.897	20.588	-0.116	-0.116	0.000	0.000	0.000	0.000
45	A	45	GLN	0	0.035	0.015	21.212	-0.015	-0.015	0.000	0.000	0.000	0.000
46	A	46	GLN	0	0.005	0.010	18.242	-0.016	-0.016	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.042	-0.020	15.783	-0.048	-0.048	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.046	0.005	16.201	-0.039	-0.039	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.040	0.038	16.976	-0.026	-0.026	0.000	0.000	0.000	0.000
50	A	50	PHE	0	0.018	0.000	10.304	-0.084	-0.084	0.000	0.000	0.000	0.000
51	A	51	PHE	0	-0.044	-0.040	11.989	-0.113	-0.113	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.949	-0.966	12.779	-0.338	-0.338	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-1.002	-0.992	10.873	-0.758	-0.758	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.031	-0.015	8.283	-0.269	-0.269	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.052	-0.009	8.077	-0.135	-0.135	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.965	0.972	7.299	0.088	0.088	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.026	0.007	9.974	0.170	0.170	0.000	0.000	0.000	0.000
58	A	58	CYS	0	-0.050	-0.021	11.196	-0.059	-0.059	0.000	0.000	0.000	0.000
59	A	59	ASN	0	-0.007	0.001	13.534	0.057	0.057	0.000	0.000	0.000	0.000
60	A	60	ILE	0	0.012	0.021	16.546	-0.027	-0.027	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.047	-0.038	19.614	0.020	0.020	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.037	0.028	22.400	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	63	PRO	0	0.024	-0.017	24.417	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	PHE	0	0.036	-0.016	21.546	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.926	0.980	23.711	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.902	-0.956	24.820	-0.029	-0.029	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.815	0.883	25.452	0.086	0.086	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.001	-0.004	21.125	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.015	-0.018	22.961	0.000	0.000	0.000	0.000	0.000	0.000
70	A	70	GLN	0	-0.030	-0.016	25.058	0.008	0.008	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.023	-0.002	21.883	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.090	-0.030	22.485	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.824	-0.875	21.924	-0.059	-0.059	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.873	-0.942	22.964	0.025	0.025	0.000	0.000	0.000	0.000
75	A	75	TYR	0	-0.002	-0.020	23.967	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	SER	0	-0.017	-0.002	24.587	0.002	0.002	0.000	0.000	0.000	0.000
77	A	77	GLN	0	0.065	0.024	26.413	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.856	0.907	23.894	-0.074	-0.074	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.013	0.012	25.346	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.951	0.981	27.404	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.031	-0.012	30.644	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	82	ALA	0	-0.031	-0.001	29.260	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.912	-0.953	30.855	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.048	0.014	27.139	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.066	-0.001	22.520	0.007	0.007	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.002	0.004	21.544	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.009	-0.014	16.986	0.007	0.007	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.070	0.043	16.784	0.004	0.004	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.902	0.952	13.858	-0.198	-0.198	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.970	0.999	10.806	0.353	0.353	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.088	-0.044	13.862	0.045	0.045	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.936	-0.973	13.899	0.235	0.235	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.917	-0.965	15.580	0.022	0.022	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.015	0.002	16.626	-0.024	-0.024	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.863	0.957	17.683	-0.036	-0.036	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.017	-0.008	16.942	0.004	0.004	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.015	-0.012	18.665	0.017	0.017	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.036	0.003	19.379	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.779	-0.863	21.080	0.078	0.078	0.000	0.000	0.000	0.000
100	A	100	ASN	0	-0.050	-0.062	22.460	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	101	THR	0	0.027	0.005	20.176	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.836	-0.925	23.537	0.031	0.031	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.051	0.020	25.752	0.003	0.003	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.020	-0.004	23.515	0.001	0.001	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.021	0.013	24.555	0.008	0.008	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.026	-0.017	25.187	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.023	0.007	28.694	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	THR	0	0.027	0.029	24.352	0.005	0.005	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.748	-0.839	27.003	0.062	0.062	0.000	0.000	0.000	0.000
110	A	110	LEU	0	0.013	0.004	28.166	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	111	GLN	0	-0.023	-0.014	29.680	0.002	0.002	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.861	0.940	26.486	-0.066	-0.066	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.061	-0.035	30.016	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	114	ASN	0	-0.070	-0.028	32.961	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	TRP	0	-0.035	-0.017	34.909	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.001	0.004	32.977	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.967	0.988	36.501	-0.044	-0.044	0.000	0.000	0.000	0.000
118	A	118	PRO	0	0.031	0.023	39.235	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.036	-0.023	40.966	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	120	GLN	0	-0.033	-0.015	38.728	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	121	HIS	0	0.012	0.012	43.048	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	VAL	0	-0.013	-0.017	38.428	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.003	0.018	41.808	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.016	-0.009	36.966	0.001	0.001	0.000	0.000	0.000	0.000
125	A	125	LEU	0	0.023	0.002	39.936	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	126	GLY	0	-0.016	-0.034	39.045	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.004	0.005	37.350	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.022	0.000	36.437	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	129	GLY	0	-0.032	-0.018	34.771	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.001	-0.006	31.040	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	THR	0	0.051	0.014	30.394	0.001	0.001	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.885	0.957	32.447	0.008	0.008	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.003	0.009	29.432	0.002	0.002	0.000	0.000	0.000	0.000
134	A	134	VAL	0	0.020	-0.008	30.013	0.006	0.006	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.006	0.005	31.896	0.003	0.003	0.000	0.000	0.000	0.000
136	A	136	LEU	0	0.027	0.027	31.024	0.002	0.002	0.000	0.000	0.000	0.000
137	A	137	PRO	0	-0.003	0.002	29.560	0.002	0.002	0.000	0.000	0.000	0.000
138	A	138	LEU	0	0.021	0.018	32.112	0.003	0.003	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.026	-0.001	35.147	0.001	0.001	0.000	0.000	0.000	0.000
140	A	140	GLN	0	-0.048	-0.049	32.020	0.004	0.004	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.043	0.002	34.303	0.003	0.003	0.000	0.000	0.000	0.000
142	A	142	GLN	0	-0.011	-0.005	36.121	0.001	0.001	0.000	0.000	0.000	0.000
143	A	143	GLN	0	-0.047	-0.038	37.243	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	144	ASN	0	-0.024	-0.004	40.213	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	145	ILE	0	-0.004	-0.008	38.368	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	VAL	0	0.041	0.028	42.580	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.032	-0.022	39.481	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.064	0.046	43.315	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	ASN	0	-0.014	-0.004	41.206	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.952	0.981	44.346	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	THR	0	-0.051	0.013	43.954	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	152	PHE	0	0.056	0.015	45.911	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	SER	0	0.013	-0.001	46.135	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	154	LYS	1	1.087	1.000	40.044	0.011	0.011	0.000	0.000	0.000	0.000
155	A	155	THR	0	-0.002	-0.009	41.797	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	LYS	1	1.000	0.999	42.864	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.915	-0.949	41.855	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.060	-0.028	37.022	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	ALA	0	0.004	-0.008	40.625	0.002	0.002	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.926	-0.963	43.093	0.008	0.008	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.854	0.940	34.240	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	162	PHE	0	-0.033	-0.055	34.604	0.002	0.002	0.000	0.000	0.000	0.000
163	A	163	GLN	0	0.019	0.019	39.844	0.004	0.004	0.000	0.000	0.000	0.000
164	A	164	PRO	0	-0.031	-0.014	40.549	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	TYR	0	-0.066	-0.038	36.601	0.003	0.003	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.028	0.018	39.522	0.003	0.003	0.000	0.000	0.000	0.000
167	A	167	ASN	0	-0.015	0.011	41.910	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	168	ILE	0	0.027	0.014	40.080	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	GLN	0	0.011	0.017	43.954	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	ALA	0	-0.034	-0.010	44.718	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.023	-0.012	46.289	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	SER	0	0.000	-0.012	47.780	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	MET	0	-0.042	-0.020	44.330	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.866	-0.944	49.279	0.004	0.004	0.000	0.000	0.000	0.000
175	A	175	SER	0	-0.061	-0.026	51.816	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	ILE	0	-0.037	-0.019	47.243	0.001	0.001	0.000	0.000	0.000	0.000
177	A	177	PRO	0	0.022	0.019	49.460	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	LEU	0	0.037	0.018	51.194	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	GLN	0	-0.065	-0.049	48.555	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	THR	0	0.044	0.026	47.795	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	181	TYR	0	-0.028	-0.017	44.338	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	ASP	-1	-0.854	-0.933	42.592	0.028	0.028	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.036	-0.014	36.088	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	VAL	0	0.033	0.030	40.343	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	185	ILE	0	-0.011	-0.022	35.010	0.001	0.001	0.000	0.000	0.000	0.000
186	A	186	ASN	0	-0.024	-0.014	36.305	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.017	-0.072	34.769	0.001	0.001	0.000	0.000	0.000	0.000
188	A	188	THR	0	-0.057	-0.012	35.239	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	189	SER	0	-0.004	-0.002	32.522	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	ALA	0	-0.032	-0.013	34.064	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.020	0.018	34.839	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.053	-0.025	36.068	0.002	0.002	0.000	0.000	0.000	0.000
193	A	193	SER	0	0.016	-0.003	38.181	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	194	GLY	0	0.025	0.016	37.224	0.001	0.001	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.024	0.010	38.269	0.001	0.001	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.044	-0.041	37.630	0.000	0.000	0.000	0.000	0.000	0.000
197	A	197	ALA	0	-0.004	0.017	39.956	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	SER	0	0.008	-0.003	42.772	0.001	0.001	0.000	0.000	0.000	0.000
199	A	199	VAL	0	-0.034	-0.015	43.744	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.826	-0.909	46.572	0.007	0.007	0.000	0.000	0.000	0.000
201	A	201	ALA	0	0.054	0.008	48.834	0.001	0.001	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.932	-0.977	49.904	0.012	0.012	0.000	0.000	0.000	0.000
203	A	203	ILE	0	-0.061	-0.011	46.509	0.001	0.001	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.030	-0.028	43.691	0.001	0.001	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.940	0.958	46.600	-0.013	-0.013	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.015	0.018	48.256	0.001	0.001	0.000	0.000	0.000	0.000
207	A	207	GLY	0	-0.015	0.011	44.726	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	SER	0	-0.018	-0.004	43.910	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	ALA	0	-0.003	-0.002	38.917	0.001	0.001	0.000	0.000	0.000	0.000
210	A	210	PHE	0	-0.032	0.001	39.017	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	211	TYR	0	0.011	-0.044	28.991	0.001	0.001	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.783	-0.875	33.610	0.013	0.013	0.000	0.000	0.000	0.000
213	A	213	MET	0	-0.020	0.045	30.765	0.003	0.003	0.000	0.000	0.000	0.000
214	A	214	GLN	0	-0.020	-0.001	29.077	0.003	0.003	0.000	0.000	0.000	0.000
215	A	215	TYR	0	0.031	0.016	23.408	0.004	0.004	0.000	0.000	0.000	0.000
216	A	216	ALA	0	-0.006	-0.012	29.429	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.907	0.939	25.087	0.001	0.001	0.000	0.000	0.000	0.000
218	A	218	GLY	0	0.108	0.073	28.558	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	219	THR	0	-0.059	-0.015	30.564	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	ASP	-1	-0.839	-0.912	32.903	0.022	0.022	0.000	0.000	0.000	0.000
221	A	221	THR	0	-0.082	-0.077	32.738	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	222	PRO	0	0.060	0.011	35.433	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	PHE	0	0.026	0.021	37.514	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	ILE	0	0.047	0.024	35.262	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	ALA	0	0.002	0.006	38.464	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	LEU	0	-0.003	-0.002	40.689	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	CYS	0	-0.009	-0.004	41.019	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.902	0.950	37.148	-0.021	-0.021	0.000	0.000	0.000	0.000
229	A	229	SER	0	-0.036	-0.014	43.292	0.000	0.000	0.000	0.000	0.000	0.000
230	A	230	LEU	0	-0.037	-0.004	46.033	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	GLY	0	-0.045	-0.022	46.717	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.086	-0.038	44.152	0.001	0.001	0.000	0.000	0.000	0.000
233	A	233	THR	0	0.046	-0.004	41.781	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	ASN	0	-0.083	-0.025	40.004	0.002	0.002	0.000	0.000	0.000	0.000
235	A	235	VAL	0	0.001	-0.012	36.997	0.000	0.000	0.000	0.000	0.000	0.000
236	A	236	SER	0	-0.021	-0.018	31.581	0.003	0.003	0.000	0.000	0.000	0.000
237	A	237	ASP	-1	-0.904	-0.932	29.380	0.033	0.033	0.000	0.000	0.000	0.000
238	A	238	GLY	0	0.102	0.042	28.822	0.004	0.004	0.000	0.000	0.000	0.000
239	A	239	PHE	0	-0.070	-0.038	20.997	0.004	0.004	0.000	0.000	0.000	0.000
240	A	240	GLY	0	0.038	0.001	23.852	0.007	0.007	0.000	0.000	0.000	0.000
241	A	241	MET	0	0.023	0.031	24.056	0.008	0.008	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.061	-0.024	20.733	0.004	0.004	0.000	0.000	0.000	0.000
243	A	243	VAL	0	-0.005	-0.011	18.549	0.008	0.008	0.000	0.000	0.000	0.000
244	A	244	ALA	0	0.020	0.019	19.377	0.017	0.017	0.000	0.000	0.000	0.000
245	A	245	GLN	0	0.037	0.007	21.091	0.010	0.010	0.000	0.000	0.000	0.000
246	A	246	ALA	0	-0.033	0.000	16.191	0.003	0.003	0.000	0.000	0.000	0.000
247	A	247	ALA	0	0.037	0.008	16.475	0.027	0.027	0.000	0.000	0.000	0.000
248	A	248	HIS	0	-0.007	-0.026	17.568	0.031	0.031	0.000	0.000	0.000	0.000
249	A	249	SER	0	-0.020	-0.008	16.408	0.003	0.003	0.000	0.000	0.000	0.000
250	A	250	PHE	0	0.003	-0.003	9.885	0.010	0.010	0.000	0.000	0.000	0.000
251	A	251	HIS	0	0.027	0.003	13.948	0.059	0.059	0.000	0.000	0.000	0.000
252	A	252	LEU	0	-0.017	0.015	16.290	0.016	0.016	0.000	0.000	0.000	0.000
253	A	253	TRP	0	-0.111	-0.083	11.229	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	254	ARG	1	0.796	0.842	6.059	-1.064	-1.064	0.000	0.000	0.000	0.000
255	A	255	GLY	0	-0.007	0.026	12.195	0.050	0.050	0.000	0.000	0.000	0.000
256	A	256	VAL	0	-0.015	-0.005	13.376	-0.016	-0.016	0.000	0.000	0.000	0.000
257	A	257	MET	0	-0.033	-0.015	15.939	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	258	PRO	0	-0.022	-0.007	14.750	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	259	ASP	-1	-0.805	-0.888	16.838	0.119	0.119	0.000	0.000	0.000	0.000
260	A	260	PHE	0	-0.011	-0.013	18.996	-0.008	-0.008	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.029	0.002	20.547	-0.010	-0.010	0.000	0.000	0.000	0.000
262	A	262	SER	0	-0.010	-0.019	19.981	-0.010	-0.010	0.000	0.000	0.000	0.000
263	A	263	VAL	0	-0.023	-0.022	16.086	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	264	TYR	0	-0.009	-0.005	18.802	-0.013	-0.013	0.000	0.000	0.000	0.000
265	A	265	GLU	-1	-0.924	-0.968	21.852	0.068	0.068	0.000	0.000	0.000	0.000
266	A	266	GLN	0	-0.048	-0.009	16.501	-0.016	-0.016	0.000	0.000	0.000	0.000
267	A	267	LEU	0	-0.019	-0.025	17.447	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	268	LYS	1	0.968	0.982	21.005	-0.061	-0.061	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.931	0.972	23.975	-0.062	-0.062	0.000	0.000	0.000	0.000
270	A	270	ALA	0	-0.062	-0.034	21.445	-0.005	-0.005	0.000	0.000	0.000	0.000
271	A	271	MET	0	-0.078	-0.013	22.531	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	272	LEU	-1	-0.909	-0.950	23.619	0.018	0.018	0.000	0.000	0.000	0.000

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