FMO DATABASE

FMODB ID: Z2Q9N

Calculation Name: 1MWK-A-Xray309

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1MWK

Chain ID: A

ChEMBL ID:

UniProt ID: P11904

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:

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	320
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4623617.235876
FMO2-HF: Nuclear repulsion	4498490.536592
FMO2-HF: Total energy	-125126.699285
FMO2-MP2: Total energy	-125493.765535

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.
-12.518	-3.59	10.182	-5.91	-13.199	-0.053

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 : -0.036 / q_NPA : -0.021

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	-0.036	-0.021	2.277	-3.571	-1.744	3.881	-1.876	-3.832	-0.024
4	A	4	PHE	0	-0.004	0.006	4.400	0.279	0.436	0.001	-0.036	-0.122	0.000
5	A	5	ILE	0	-0.043	-0.053	7.705	0.247	0.247	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.798	-0.909	10.496	-0.316	-0.316	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.814	-0.926	14.152	-0.503	-0.503	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.136	0.085	15.687	0.022	0.022	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.045	-0.034	19.176	0.005	0.005	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.039	-0.024	21.495	0.015	0.015	0.000	0.000	0.000	0.000
11	A	11	ASN	0	-0.078	-0.031	18.365	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	12	ILE	0	0.058	0.031	12.507	-0.024	-0.024	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.867	0.943	13.450	0.304	0.304	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.026	-0.009	7.682	-0.088	-0.088	0.000	0.000	0.000	0.000
15	A	15	GLN	0	0.050	0.019	7.836	0.281	0.281	0.000	0.000	0.000	0.000
16	A	16	TRP	0	-0.002	0.003	2.656	-2.146	-0.947	1.532	-0.624	-2.107	0.000
17	A	17	GLN	0	0.018	0.011	2.469	0.442	1.171	0.252	-0.262	-0.718	0.001
18	A	18	GLU	-1	-0.825	-0.906	2.382	-1.597	0.505	1.833	-1.692	-2.243	-0.026
19	A	19	SER	0	-0.029	-0.033	4.950	-0.254	-0.196	0.000	-0.003	-0.055	0.000
20	A	20	ASP	-1	-0.816	-0.888	6.998	0.511	0.511	0.000	0.000	0.000	0.000
21	A	21	GLY	0	-0.010	-0.004	7.877	-0.044	-0.044	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.096	-0.061	8.634	-0.118	-0.118	0.000	0.000	0.000	0.000
23	A	23	ILE	0	0.012	0.021	6.864	0.030	0.030	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.789	0.887	6.846	-0.974	-0.974	0.000	0.000	0.000	0.000
25	A	25	GLN	0	-0.007	-0.024	8.116	-0.093	-0.093	0.000	0.000	0.000	0.000
26	A	26	HIS	0	-0.008	0.004	10.437	0.128	0.128	0.000	0.000	0.000	0.000
27	A	27	ILE	0	0.003	0.015	12.281	-0.096	-0.096	0.000	0.000	0.000	0.000
28	A	28	SER	0	0.019	0.010	13.976	0.045	0.045	0.000	0.000	0.000	0.000
29	A	29	PRO	0	-0.039	-0.020	15.941	-0.023	-0.023	0.000	0.000	0.000	0.000
30	A	30	ASN	0	0.047	0.019	18.140	-0.015	-0.015	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.024	-0.003	20.418	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	32	PHE	0	-0.026	-0.002	17.446	0.001	0.001	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.895	0.975	23.249	0.121	0.121	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.927	0.947	25.541	0.150	0.150	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.896	-0.961	26.974	-0.092	-0.092	0.000	0.000	0.000	0.000
36	A	36	TRP	0	0.010	0.027	25.316	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.010	0.001	25.775	0.009	0.009	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.020	0.002	27.510	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.024	-0.024	27.502	0.004	0.004	0.000	0.000	0.000	0.000
40	A	40	PHE	0	-0.053	-0.018	29.659	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.011	-0.001	28.778	0.004	0.004	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.922	-0.949	29.215	-0.030	-0.030	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.973	0.987	26.894	0.061	0.061	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.970	0.973	20.205	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.025	-0.008	22.984	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.025	0.018	16.033	0.006	0.006	0.000	0.000	0.000	0.000
47	A	47	ASN	0	0.025	0.014	20.619	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	48	TYR	0	0.036	-0.024	15.548	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	49	THR	0	-0.003	0.006	20.411	0.030	0.030	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.013	0.001	17.966	-0.021	-0.021	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.089	-0.032	20.794	-0.013	-0.013	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.029	-0.003	23.237	0.012	0.012	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.982	-0.969	25.977	-0.143	-0.143	0.000	0.000	0.000	0.000
54	A	54	GLN	0	0.012	0.003	24.460	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	55	TYR	0	-0.036	-0.036	21.894	0.005	0.005	0.000	0.000	0.000	0.000
56	A	56	SER	0	0.013	0.006	22.226	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	57	PHE	0	-0.004	0.002	19.786	0.002	0.002	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.958	-0.998	21.696	-0.095	-0.095	0.000	0.000	0.000	0.000
59	A	59	PRO	0	-0.035	0.006	23.682	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	60	ILE	0	0.058	0.022	24.824	0.009	0.009	0.000	0.000	0.000	0.000
61	A	61	SER	0	0.010	0.001	26.569	0.003	0.003	0.000	0.000	0.000	0.000
62	A	62	PRO	0	0.018	0.010	25.719	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.922	-0.989	27.051	-0.066	-0.066	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.050	-0.030	29.397	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	VAL	0	0.000	0.009	24.367	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.008	0.006	26.700	0.005	0.005	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.022	-0.007	25.750	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.048	-0.020	22.715	0.010	0.010	0.000	0.000	0.000	0.000
69	A	69	ASN	0	0.016	-0.002	25.912	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	70	ILE	0	0.088	0.029	25.155	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.001	0.000	24.733	-0.017	-0.017	0.000	0.000	0.000	0.000
72	A	72	TRP	0	0.023	0.010	18.556	-0.012	-0.012	0.000	0.000	0.000	0.000
73	A	73	GLN	0	0.019	0.016	19.168	-0.050	-0.050	0.000	0.000	0.000	0.000
74	A	74	TYR	0	-0.073	-0.041	20.121	-0.037	-0.037	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.092	-0.062	22.121	0.012	0.012	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.734	-0.885	20.570	-0.296	-0.296	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.007	-0.005	19.754	-0.026	-0.026	0.000	0.000	0.000	0.000
78	A	78	ASN	0	-0.020	0.007	16.355	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.033	0.018	15.076	-0.037	-0.037	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.015	-0.015	14.997	-0.048	-0.048	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.010	-0.005	15.717	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.024	0.015	10.563	0.013	0.013	0.000	0.000	0.000	0.000
83	A	83	HIS	0	0.021	0.001	11.046	-0.042	-0.042	0.000	0.000	0.000	0.000
84	A	84	HIS	0	0.015	0.029	11.553	0.022	0.022	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.004	0.000	11.337	0.066	0.066	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.035	0.015	5.660	0.115	0.115	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.024	0.014	8.475	0.162	0.162	0.000	0.000	0.000	0.000
88	A	88	THR	0	-0.099	-0.044	10.869	0.098	0.098	0.000	0.000	0.000	0.000
89	A	89	SER	0	-0.036	-0.038	7.500	0.126	0.126	0.000	0.000	0.000	0.000
90	A	90	GLY	0	-0.021	-0.009	9.239	0.104	0.104	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.039	-0.013	2.892	-1.172	-0.201	0.726	-0.294	-1.403	0.000
92	A	92	PRO	0	-0.033	-0.006	4.730	-0.398	-0.313	0.000	-0.008	-0.076	0.000
93	A	93	VAL	0	0.015	0.013	5.785	-0.332	-0.332	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.011	-0.023	3.826	0.106	0.287	0.001	-0.022	-0.160	0.000
95	A	95	GLU	-1	-0.972	-0.984	5.687	-0.835	-0.835	0.000	0.000	0.000	0.000
96	A	96	VAL	0	-0.027	-0.011	2.027	-2.075	-1.179	1.954	-0.887	-1.963	-0.004
97	A	97	ASP	-1	-0.785	-0.883	3.547	-0.157	0.549	0.002	-0.176	-0.533	0.000
98	A	98	ILE	0	-0.012	-0.023	5.105	-0.843	-0.927	0.000	-0.023	0.107	0.000
99	A	99	VAL	0	0.024	0.015	7.493	0.407	0.407	0.000	0.000	0.000	0.000
100	A	100	CYS	0	-0.066	-0.004	10.301	0.031	0.031	0.000	0.000	0.000	0.000
101	A	101	THR	0	0.026	0.001	12.831	0.061	0.061	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.011	-0.013	16.395	0.010	0.010	0.000	0.000	0.000	0.000
103	A	103	PRO	0	0.050	0.021	20.035	0.010	0.010	0.000	0.000	0.000	0.000
104	A	104	LEU	0	0.110	0.052	23.026	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	105	THR	0	-0.032	-0.024	24.723	0.004	0.004	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.912	-0.939	24.021	-0.202	-0.202	0.000	0.000	0.000	0.000
107	A	107	TYR	0	0.003	-0.005	18.983	0.011	0.011	0.000	0.000	0.000	0.000
108	A	108	TYR	0	0.031	0.022	23.228	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.771	-0.873	26.766	-0.140	-0.140	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.927	0.932	30.253	0.127	0.127	0.000	0.000	0.000	0.000
111	A	111	ASN	0	-0.056	-0.025	32.672	0.013	0.013	0.000	0.000	0.000	0.000
112	A	112	ASN	0	-0.064	-0.036	30.023	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	GLN	0	0.027	0.030	28.559	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	114	PRO	0	0.001	0.000	23.842	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	115	ASN	0	0.049	0.011	25.718	0.012	0.012	0.000	0.000	0.000	0.000
116	A	116	THR	0	0.002	-0.018	23.706	-0.020	-0.020	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.942	-0.957	23.885	-0.192	-0.192	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.052	-0.029	23.983	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	119	ILE	0	0.040	0.017	19.102	-0.034	-0.034	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.876	-0.944	19.658	-0.373	-0.373	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.929	0.982	20.260	0.210	0.210	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.847	0.932	15.719	0.459	0.459	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.889	0.950	15.711	0.381	0.381	0.000	0.000	0.000	0.000
124	A	124	ALA	0	-0.010	0.002	16.200	-0.052	-0.052	0.000	0.000	0.000	0.000
125	A	125	ASN	0	0.015	0.008	18.025	0.023	0.023	0.000	0.000	0.000	0.000
126	A	126	PHE	0	0.000	-0.015	13.114	0.009	0.009	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.880	0.936	13.656	0.558	0.558	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.753	0.898	16.112	0.354	0.354	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.983	0.991	16.040	0.221	0.221	0.000	0.000	0.000	0.000
130	A	130	ILE	0	0.032	0.011	14.206	0.047	0.047	0.000	0.000	0.000	0.000
131	A	131	THR	0	-0.020	0.001	15.986	-0.014	-0.014	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.053	0.012	15.674	0.004	0.004	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.049	-0.025	18.474	0.016	0.016	0.000	0.000	0.000	0.000
134	A	134	GLY	0	-0.022	-0.020	20.915	0.006	0.006	0.000	0.000	0.000	0.000
135	A	135	GLY	0	-0.017	-0.006	17.279	0.025	0.025	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.924	-0.955	12.655	-0.277	-0.277	0.000	0.000	0.000	0.000
137	A	137	THR	0	-0.047	-0.031	12.245	0.002	0.002	0.000	0.000	0.000	0.000
138	A	138	PHE	0	0.083	0.041	4.470	-0.055	0.046	0.000	-0.007	-0.094	0.000
139	A	139	THR	0	-0.067	-0.030	7.715	0.210	0.210	0.000	0.000	0.000	0.000
140	A	140	ILE	0	0.002	0.005	7.402	-0.374	-0.374	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.871	0.936	6.638	1.208	1.208	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.940	-0.967	7.537	-0.507	-0.507	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.039	-0.010	8.744	-0.268	-0.268	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.928	0.971	11.006	0.751	0.751	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.011	-0.020	13.037	-0.065	-0.065	0.000	0.000	0.000	0.000
146	A	146	MET	0	-0.021	0.004	12.521	0.048	0.048	0.000	0.000	0.000	0.000
147	A	147	PRO	0	-0.025	-0.013	16.557	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.881	-0.967	18.522	-0.282	-0.282	0.000	0.000	0.000	0.000
149	A	149	SER	0	-0.026	-0.023	19.327	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	150	ILE	0	0.005	-0.006	20.631	0.003	0.003	0.000	0.000	0.000	0.000
151	A	151	PRO	0	0.033	0.023	15.848	0.018	0.018	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.003	0.013	17.921	0.005	0.005	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.005	-0.001	19.412	0.023	0.023	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.008	-0.009	16.286	0.018	0.018	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.948	-0.978	17.987	-0.127	-0.127	0.000	0.000	0.000	0.000
156	A	156	VAL	0	0.021	0.015	20.254	0.016	0.016	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.003	-0.009	21.705	0.011	0.011	0.000	0.000	0.000	0.000
158	A	158	GLN	0	-0.029	-0.012	18.067	0.007	0.007	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.979	-0.986	22.497	-0.052	-0.052	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.089	-0.028	25.664	0.008	0.008	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.942	-0.989	27.516	-0.047	-0.047	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.964	-0.971	26.177	-0.082	-0.082	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.034	-0.028	29.109	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.884	-0.931	30.442	-0.058	-0.058	0.000	0.000	0.000	0.000
165	A	165	SER	0	-0.027	-0.013	30.604	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	166	LEU	0	0.035	0.009	25.696	0.007	0.007	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.005	-0.005	29.080	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	168	ILE	0	0.006	0.000	23.994	0.006	0.006	0.000	0.000	0.000	0.000
169	A	169	ILE	0	-0.028	-0.020	28.072	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.797	-0.888	24.332	-0.163	-0.163	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.007	0.016	27.732	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.078	0.032	27.894	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	GLY	0	-0.020	-0.026	28.343	0.010	0.010	0.000	0.000	0.000	0.000
174	A	174	THR	0	-0.078	-0.065	29.723	0.007	0.007	0.000	0.000	0.000	0.000
175	A	175	THR	0	0.026	0.037	27.627	0.002	0.002	0.000	0.000	0.000	0.000
176	A	176	LEU	0	0.008	0.008	30.122	0.004	0.004	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.875	-0.928	25.655	-0.181	-0.181	0.000	0.000	0.000	0.000
178	A	178	ILE	0	-0.028	-0.025	28.566	0.005	0.005	0.000	0.000	0.000	0.000
179	A	179	SER	0	-0.025	-0.018	26.294	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	180	GLN	0	-0.025	-0.006	28.656	0.003	0.003	0.000	0.000	0.000	0.000
181	A	181	VAL	0	-0.033	-0.032	23.895	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	182	MET	0	-0.019	0.012	27.343	0.009	0.009	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.075	0.028	26.052	-0.012	-0.012	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.883	0.934	23.152	0.069	0.069	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.030	-0.003	18.962	-0.013	-0.013	0.000	0.000	0.000	0.000
186	A	186	SER	0	0.006	0.020	22.283	-0.010	-0.010	0.000	0.000	0.000	0.000
187	A	187	GLY	0	-0.001	-0.010	24.942	0.006	0.006	0.000	0.000	0.000	0.000
188	A	188	ILE	0	-0.037	-0.010	23.412	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	189	SER	0	-0.037	-0.013	27.494	0.008	0.008	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.881	0.945	30.422	0.102	0.102	0.000	0.000	0.000	0.000
191	A	191	ILE	0	0.041	0.022	26.385	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	192	TYR	0	-0.051	-0.028	29.996	0.007	0.007	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.048	0.036	30.336	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.849	-0.928	31.072	-0.095	-0.095	0.000	0.000	0.000	0.000
195	A	195	SER	0	-0.016	-0.019	31.457	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	196	SER	0	-0.074	-0.033	32.611	0.003	0.003	0.000	0.000	0.000	0.000
197	A	197	LEU	0	-0.018	-0.023	34.369	0.009	0.009	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.069	0.035	33.098	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	199	VAL	0	0.010	0.014	32.146	0.008	0.008	0.000	0.000	0.000	0.000
200	A	200	SER	0	-0.026	-0.016	34.123	0.008	0.008	0.000	0.000	0.000	0.000
201	A	201	LEU	0	0.006	0.029	35.792	0.005	0.005	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.031	-0.002	38.082	0.005	0.005	0.000	0.000	0.000	0.000
203	A	203	THR	0	-0.006	-0.009	36.116	0.004	0.004	0.000	0.000	0.000	0.000
204	A	204	SER	0	-0.069	-0.055	38.496	0.004	0.004	0.000	0.000	0.000	0.000
205	A	205	ALA	0	0.064	0.045	40.588	0.003	0.003	0.000	0.000	0.000	0.000
206	A	206	VAL	0	-0.022	-0.005	41.264	0.004	0.004	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.892	0.936	36.055	0.071	0.071	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.887	-0.941	42.883	-0.052	-0.052	0.000	0.000	0.000	0.000
209	A	209	ALA	0	-0.045	-0.008	45.853	0.003	0.003	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.062	-0.039	44.279	0.003	0.003	0.000	0.000	0.000	0.000
211	A	211	SER	0	-0.049	-0.017	47.228	0.002	0.002	0.000	0.000	0.000	0.000
212	A	212	LEU	0	-0.027	-0.006	41.677	0.001	0.001	0.000	0.000	0.000	0.000
213	A	213	ALA	0	0.016	0.015	42.515	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.976	0.989	39.440	0.058	0.058	0.000	0.000	0.000	0.000
215	A	215	THR	0	0.012	0.010	37.829	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	216	LYS	1	1.025	1.036	29.614	0.086	0.086	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.005	-0.005	35.266	0.001	0.001	0.000	0.000	0.000	0.000
218	A	218	SER	0	-0.027	-0.033	37.491	0.001	0.001	0.000	0.000	0.000	0.000
219	A	219	SER	0	-0.016	-0.025	34.641	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	220	TYR	0	0.081	0.055	30.134	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	221	LEU	0	-0.007	0.011	35.837	0.002	0.002	0.000	0.000	0.000	0.000
222	A	222	ALA	0	0.004	-0.018	38.290	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	ASP	-1	-0.884	-0.942	33.251	-0.067	-0.067	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.896	-0.954	36.260	-0.038	-0.038	0.000	0.000	0.000	0.000
225	A	225	ILE	0	-0.053	-0.033	37.993	0.002	0.002	0.000	0.000	0.000	0.000
226	A	226	ILE	0	0.033	0.002	37.138	0.002	0.002	0.000	0.000	0.000	0.000
227	A	227	ILE	0	-0.017	0.005	33.514	0.002	0.002	0.000	0.000	0.000	0.000
228	A	228	HIS	1	0.852	0.924	37.534	0.034	0.034	0.000	0.000	0.000	0.000
229	A	229	ARG	1	0.985	0.993	38.023	0.052	0.052	0.000	0.000	0.000	0.000
230	A	230	LYS	1	0.922	0.956	40.591	0.041	0.041	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.866	-0.914	43.715	-0.020	-0.020	0.000	0.000	0.000	0.000
232	A	232	ASN	0	0.049	-0.007	45.449	0.001	0.001	0.000	0.000	0.000	0.000
233	A	233	ASN	0	0.033	0.022	47.835	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	TYR	0	0.016	0.010	39.528	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	LEU	0	-0.013	-0.015	44.225	0.000	0.000	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.899	0.972	46.732	0.019	0.019	0.000	0.000	0.000	0.000
237	A	237	GLN	0	-0.051	-0.023	46.386	0.002	0.002	0.000	0.000	0.000	0.000
238	A	238	ARG	1	0.809	0.912	39.285	0.031	0.031	0.000	0.000	0.000	0.000
239	A	239	ILE	0	-0.058	-0.028	45.985	0.000	0.000	0.000	0.000	0.000	0.000
240	A	240	ASN	0	0.024	0.007	48.571	0.001	0.001	0.000	0.000	0.000	0.000
241	A	241	ASP	-1	-0.800	-0.917	51.931	-0.024	-0.024	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.845	-0.932	53.270	-0.022	-0.022	0.000	0.000	0.000	0.000
243	A	243	ASN	0	-0.032	-0.026	54.805	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	244	LYS	1	0.924	0.970	50.743	0.031	0.031	0.000	0.000	0.000	0.000
245	A	245	ILE	0	-0.017	0.007	49.273	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	246	SER	0	0.008	0.000	50.298	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	247	ILE	0	0.021	0.017	50.730	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	248	VAL	0	-0.013	-0.019	45.600	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	249	THR	0	-0.016	-0.006	46.945	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.964	-0.982	47.672	-0.035	-0.035	0.000	0.000	0.000	0.000
251	A	251	ALA	0	0.017	0.022	47.250	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	252	MET	0	-0.039	0.008	41.529	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	253	ASN	0	-0.007	-0.022	44.032	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	254	GLU	-1	-0.930	-0.966	45.999	-0.047	-0.047	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.016	-0.013	42.287	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	256	LEU	0	0.018	-0.010	39.190	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	257	ARG	1	0.957	1.005	41.949	0.040	0.040	0.000	0.000	0.000	0.000
258	A	258	LYS	1	0.920	0.966	43.787	0.050	0.050	0.000	0.000	0.000	0.000
259	A	259	LEU	0	-0.037	-0.006	36.255	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	260	GLU	-1	-0.894	-0.966	39.622	-0.056	-0.056	0.000	0.000	0.000	0.000
261	A	261	GLN	0	0.003	0.007	40.727	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	262	ARG	1	0.870	0.941	38.833	0.079	0.079	0.000	0.000	0.000	0.000
263	A	263	VAL	0	0.034	0.023	35.445	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	264	LEU	0	-0.001	-0.002	37.856	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	265	ASN	0	-0.048	-0.037	40.163	0.002	0.002	0.000	0.000	0.000	0.000
266	A	266	THR	0	0.024	0.029	35.338	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	267	LEU	0	0.004	-0.004	34.462	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	268	ASN	0	-0.040	-0.015	37.672	0.002	0.002	0.000	0.000	0.000	0.000
269	A	269	GLU	-1	-0.986	-0.980	38.170	-0.082	-0.082	0.000	0.000	0.000	0.000
270	A	270	PHE	0	-0.058	-0.035	31.956	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	271	SER	0	-0.013	-0.030	37.012	0.006	0.006	0.000	0.000	0.000	0.000
272	A	272	GLY	0	0.014	0.016	37.165	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	273	TYR	0	-0.034	-0.003	33.696	0.000	0.000	0.000	0.000	0.000	0.000
274	A	274	THR	0	-0.016	-0.076	33.274	0.004	0.004	0.000	0.000	0.000	0.000
275	A	275	HIS	0	0.017	0.055	30.923	0.003	0.003	0.000	0.000	0.000	0.000
276	A	276	VAL	0	0.004	0.003	31.779	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	277	MET	0	0.025	0.027	23.975	0.001	0.001	0.000	0.000	0.000	0.000
278	A	278	VAL	0	-0.055	-0.015	29.361	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	279	ILE	0	0.013	0.001	23.340	0.005	0.005	0.000	0.000	0.000	0.000
280	A	280	GLY	0	0.105	0.063	25.538	0.000	0.000	0.000	0.000	0.000	0.000
281	A	281	GLY	0	-0.066	-0.048	26.500	0.011	0.011	0.000	0.000	0.000	0.000
282	A	282	GLY	0	-0.019	-0.036	28.240	0.010	0.010	0.000	0.000	0.000	0.000
283	A	283	ALA	0	0.026	0.024	29.187	0.007	0.007	0.000	0.000	0.000	0.000
284	A	284	GLU	-1	-0.872	-0.968	31.232	-0.056	-0.056	0.000	0.000	0.000	0.000
285	A	285	LEU	0	-0.113	-0.056	33.778	0.006	0.006	0.000	0.000	0.000	0.000
286	A	286	ILE	0	0.053	0.036	32.827	0.003	0.003	0.000	0.000	0.000	0.000
287	A	287	CYS	0	-0.020	0.018	34.262	0.001	0.001	0.000	0.000	0.000	0.000
288	A	288	ASP	-1	-0.911	-0.960	35.699	-0.045	-0.045	0.000	0.000	0.000	0.000
289	A	289	ALA	0	0.000	-0.003	39.384	0.002	0.002	0.000	0.000	0.000	0.000
290	A	290	VAL	0	0.044	0.017	34.820	0.001	0.001	0.000	0.000	0.000	0.000
291	A	291	LYS	1	0.912	1.000	37.401	0.046	0.046	0.000	0.000	0.000	0.000
292	A	292	LYS	1	0.920	0.956	38.811	0.043	0.043	0.000	0.000	0.000	0.000
293	A	293	HIS	0	-0.023	-0.013	40.561	0.004	0.004	0.000	0.000	0.000	0.000
294	A	294	THR	0	-0.036	-0.033	36.905	0.001	0.001	0.000	0.000	0.000	0.000
295	A	295	GLN	0	-0.078	-0.024	40.162	0.004	0.004	0.000	0.000	0.000	0.000
296	A	296	ILE	0	-0.010	0.038	34.802	0.003	0.003	0.000	0.000	0.000	0.000
297	A	297	ARG	1	0.896	0.938	37.577	0.036	0.036	0.000	0.000	0.000	0.000
298	A	298	ASP	-1	-0.832	-0.956	36.684	-0.042	-0.042	0.000	0.000	0.000	0.000
299	A	299	GLU	-1	-0.946	-0.960	34.219	-0.036	-0.036	0.000	0.000	0.000	0.000
300	A	300	ARG	1	0.885	0.941	33.106	0.047	0.047	0.000	0.000	0.000	0.000
301	A	301	PHE	0	0.009	-0.002	32.919	-0.006	-0.006	0.000	0.000	0.000	0.000
302	A	302	PHE	0	0.036	0.015	27.791	0.002	0.002	0.000	0.000	0.000	0.000
303	A	303	LYS	1	0.876	0.920	28.690	0.061	0.061	0.000	0.000	0.000	0.000
304	A	304	THR	0	0.037	0.012	23.241	0.009	0.009	0.000	0.000	0.000	0.000
305	A	305	ASN	0	0.000	0.014	23.344	-0.015	-0.015	0.000	0.000	0.000	0.000
306	A	306	ASN	0	-0.033	0.000	20.094	0.023	0.023	0.000	0.000	0.000	0.000
307	A	307	SER	0	-0.032	-0.023	18.782	0.011	0.011	0.000	0.000	0.000	0.000
308	A	308	GLN	0	-0.030	-0.022	18.101	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	309	TYR	0	0.014	-0.002	13.495	-0.020	-0.020	0.000	0.000	0.000	0.000
310	A	310	ASP	-1	-0.765	-0.882	15.147	-0.187	-0.187	0.000	0.000	0.000	0.000
311	A	311	LEU	0	0.010	0.007	15.563	-0.023	-0.023	0.000	0.000	0.000	0.000
312	A	312	VAL	0	0.028	-0.002	10.201	-0.026	-0.026	0.000	0.000	0.000	0.000
313	A	313	ASN	0	0.030	0.024	11.348	-0.108	-0.108	0.000	0.000	0.000	0.000
314	A	314	GLY	0	0.031	0.022	12.592	-0.026	-0.026	0.000	0.000	0.000	0.000
315	A	315	MET	0	-0.072	-0.042	11.250	0.012	0.012	0.000	0.000	0.000	0.000
316	A	316	TYR	0	-0.011	-0.009	5.514	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	317	LEU	0	-0.041	-0.026	9.735	0.013	0.013	0.000	0.000	0.000	0.000
318	A	318	ILE	0	-0.066	-0.020	12.582	0.047	0.047	0.000	0.000	0.000	0.000
319	A	319	GLY	0	-0.063	-0.044	10.649	0.067	0.067	0.000	0.000	0.000	0.000
320	A	320	ASN	-1	-0.935	-0.947	6.195	-1.113	-1.113	0.000	0.000	0.000	0.000

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