FMO DATABASE

FMODB ID: G51Y1

Calculation Name: 2DFU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2DFU

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SK43

Base Structure: X-ray

Registration Date: 2023-09-24

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

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	251
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3291323.001482
FMO2-HF: Nuclear repulsion	3194778.658432
FMO2-HF: Total energy	-96544.34305
FMO2-MP2: Total energy	-96830.29281

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.
-24.67	-24.851	25.815	-10.773	-14.86	-0.062

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 : 0.004

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	ILE	0	0.020	0.021	2.355	-0.496	2.734	1.958	-1.680	-3.508	0.008
4	A	4	LEU	0	-0.022	-0.027	4.576	-0.685	-0.605	-0.001	-0.018	-0.062	0.000
5	A	5	ARG	1	0.879	0.952	8.421	0.246	0.246	0.000	0.000	0.000	0.000
6	A	6	PHE	0	0.002	-0.018	11.361	-0.118	-0.118	0.000	0.000	0.000	0.000
7	A	7	ASN	0	0.053	0.020	14.890	0.010	0.010	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.819	-0.876	18.549	0.259	0.259	0.000	0.000	0.000	0.000
9	A	9	GLY	0	-0.045	-0.030	16.760	0.001	0.001	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.779	0.852	13.966	-0.411	-0.411	0.000	0.000	0.000	0.000
11	A	11	TRP	0	0.057	0.023	8.105	-0.096	-0.096	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.029	0.011	8.170	-0.068	-0.068	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.004	0.008	2.434	-0.944	-0.577	2.563	-0.632	-2.298	0.001
14	A	14	LEU	0	-0.053	-0.017	4.897	-0.370	-0.370	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.894	-0.948	5.113	2.040	2.240	-0.001	-0.005	-0.194	0.000
16	A	16	GLY	0	0.001	-0.006	7.315	-0.177	-0.177	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.884	-0.925	9.898	0.037	0.037	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.033	-0.011	10.775	-0.047	-0.047	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.020	0.017	9.054	0.178	0.178	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.007	-0.002	7.292	-0.227	-0.227	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.723	-0.795	8.698	0.961	0.961	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.043	-0.034	5.908	0.176	0.176	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.906	-0.945	9.312	0.536	0.536	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.012	0.012	10.659	-0.041	-0.041	0.000	0.000	0.000	0.000
25	A	25	PRO	0	-0.024	-0.023	7.695	0.426	0.426	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.045	0.022	4.029	0.019	0.382	0.103	-0.164	-0.302	0.000
27	A	27	GLY	0	-0.010	0.018	4.623	-0.812	-0.800	-0.002	0.063	-0.072	0.000
28	A	28	ASN	0	-0.041	-0.044	6.923	0.301	0.301	0.000	0.000	0.000	0.000
29	A	29	PRO	0	0.030	0.009	7.026	-0.043	-0.043	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.041	-0.048	9.516	-0.218	-0.218	0.000	0.000	0.000	0.000
31	A	31	GLY	0	-0.028	-0.004	12.571	-0.135	-0.135	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.812	0.900	14.448	-0.612	-0.612	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.957	0.976	12.984	-0.370	-0.370	0.000	0.000	0.000	0.000
34	A	34	TYR	0	-0.051	-0.040	13.250	-0.133	-0.133	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.813	-0.881	13.432	0.361	0.361	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.012	-0.001	11.566	-0.023	-0.023	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.042	-0.021	14.110	-0.050	-0.050	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.069	-0.043	17.272	-0.037	-0.037	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.047	-0.014	13.962	0.020	0.020	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.013	-0.006	17.467	-0.057	-0.057	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.021	0.009	12.098	0.044	0.044	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.056	-0.021	14.331	-0.018	-0.018	0.000	0.000	0.000	0.000
43	A	43	PRO	0	0.051	0.023	13.592	-0.048	-0.048	0.000	0.000	0.000	0.000
44	A	44	PRO	0	-0.013	0.011	9.230	0.144	0.144	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.006	-0.013	10.539	-0.054	-0.054	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.067	-0.045	13.236	0.077	0.077	0.000	0.000	0.000	0.000
47	A	47	PRO	0	0.002	0.027	16.480	0.024	0.024	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.074	-0.066	18.433	0.027	0.027	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.768	0.864	20.910	0.167	0.167	0.000	0.000	0.000	0.000
50	A	50	ILE	0	0.014	0.015	19.533	-0.024	-0.024	0.000	0.000	0.000	0.000
51	A	51	VAL	0	0.011	0.004	20.876	0.027	0.027	0.000	0.000	0.000	0.000
52	A	52	CYS	0	-0.016	0.006	21.328	-0.047	-0.047	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.009	0.008	22.297	0.034	0.034	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.010	0.004	24.698	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.889	0.911	26.173	0.182	0.182	0.000	0.000	0.000	0.000
56	A	56	ASN	0	0.034	0.005	21.834	0.041	0.041	0.000	0.000	0.000	0.000
57	A	57	TYR	0	0.039	0.032	19.461	-0.028	-0.028	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.786	0.877	25.620	0.318	0.318	0.000	0.000	0.000	0.000
59	A	72	LEU	0	0.031	0.006	30.585	0.000	0.000	0.000	0.000	0.000	0.000
60	A	73	PRO	0	-0.015	0.018	30.279	0.014	0.014	0.000	0.000	0.000	0.000
61	A	74	LYS	1	0.867	0.899	31.975	0.152	0.152	0.000	0.000	0.000	0.000
62	A	75	GLU	-1	-0.807	-0.867	30.153	-0.161	-0.161	0.000	0.000	0.000	0.000
63	A	76	PRO	0	0.024	0.019	25.684	0.003	0.003	0.000	0.000	0.000	0.000
64	A	77	GLY	0	0.007	0.022	27.816	0.014	0.014	0.000	0.000	0.000	0.000
65	A	78	LEU	0	-0.016	-0.014	24.953	-0.021	-0.021	0.000	0.000	0.000	0.000
66	A	79	PHE	0	-0.013	-0.016	26.015	0.026	0.026	0.000	0.000	0.000	0.000
67	A	80	LEU	0	-0.011	-0.010	25.335	-0.016	-0.016	0.000	0.000	0.000	0.000
68	A	81	LYS	1	0.750	0.842	23.194	0.249	0.249	0.000	0.000	0.000	0.000
69	A	82	GLY	0	0.045	0.024	24.225	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	83	PRO	0	0.042	-0.010	22.090	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	84	ASN	0	-0.048	-0.035	23.109	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	85	ALA	0	0.001	0.012	23.957	0.003	0.003	0.000	0.000	0.000	0.000
73	A	86	LEU	0	-0.013	0.003	18.262	-0.017	-0.017	0.000	0.000	0.000	0.000
74	A	87	ALA	0	-0.019	-0.012	20.853	0.039	0.039	0.000	0.000	0.000	0.000
75	A	88	ARG	1	0.866	0.911	18.535	0.017	0.017	0.000	0.000	0.000	0.000
76	A	89	PRO	0	0.003	0.016	14.760	0.002	0.002	0.000	0.000	0.000	0.000
77	A	90	GLY	0	0.003	-0.006	17.924	0.045	0.045	0.000	0.000	0.000	0.000
78	A	91	ASN	0	-0.015	-0.019	16.271	-0.085	-0.085	0.000	0.000	0.000	0.000
79	A	92	PRO	0	0.014	-0.012	12.887	0.023	0.023	0.000	0.000	0.000	0.000
80	A	93	ARG	1	0.780	0.875	15.425	-0.060	-0.060	0.000	0.000	0.000	0.000
81	A	94	ASP	-1	-0.826	-0.917	18.210	-0.040	-0.040	0.000	0.000	0.000	0.000
82	A	95	PRO	0	-0.006	0.020	18.957	0.003	0.003	0.000	0.000	0.000	0.000
83	A	96	TRP	0	-0.065	-0.046	20.864	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	97	GLY	0	-0.014	0.006	24.505	0.004	0.004	0.000	0.000	0.000	0.000
85	A	98	THR	0	-0.049	-0.041	20.775	0.005	0.005	0.000	0.000	0.000	0.000
86	A	99	ALA	0	0.014	0.012	21.591	0.000	0.000	0.000	0.000	0.000	0.000
87	A	100	GLU	-1	-0.808	-0.875	22.186	-0.063	-0.063	0.000	0.000	0.000	0.000
88	A	101	PRO	0	-0.035	-0.021	24.131	-0.020	-0.020	0.000	0.000	0.000	0.000
89	A	102	VAL	0	0.008	0.014	25.529	0.005	0.005	0.000	0.000	0.000	0.000
90	A	103	PRO	0	0.023	0.010	27.907	0.003	0.003	0.000	0.000	0.000	0.000
91	A	104	TYR	0	0.029	0.019	31.630	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	105	PRO	0	0.040	0.011	32.859	0.010	0.010	0.000	0.000	0.000	0.000
93	A	106	PHE	0	0.003	0.013	35.508	0.001	0.001	0.000	0.000	0.000	0.000
94	A	107	PHE	0	-0.052	-0.047	33.612	0.002	0.002	0.000	0.000	0.000	0.000
95	A	108	THR	0	-0.038	-0.045	35.100	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	109	GLU	-1	-0.912	-0.965	38.598	-0.072	-0.072	0.000	0.000	0.000	0.000
97	A	110	GLU	-1	-0.862	-0.910	36.395	-0.122	-0.122	0.000	0.000	0.000	0.000
98	A	111	LEU	0	-0.013	0.010	30.951	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	112	HIS	0	-0.044	-0.052	30.888	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	113	TYR	0	-0.009	-0.018	25.977	0.000	0.000	0.000	0.000	0.000	0.000
101	A	114	GLU	-1	-0.764	-0.867	25.167	-0.230	-0.230	0.000	0.000	0.000	0.000
102	A	115	GLY	0	-0.003	0.018	21.315	-0.013	-0.013	0.000	0.000	0.000	0.000
103	A	116	GLU	-1	-0.842	-0.928	18.998	-0.400	-0.400	0.000	0.000	0.000	0.000
104	A	117	LEU	0	0.036	0.030	12.283	-0.052	-0.052	0.000	0.000	0.000	0.000
105	A	118	ALA	0	-0.032	-0.005	14.126	0.117	0.117	0.000	0.000	0.000	0.000
106	A	119	VAL	0	0.009	0.006	12.322	-0.210	-0.210	0.000	0.000	0.000	0.000
107	A	120	VAL	0	-0.006	-0.001	10.135	0.195	0.195	0.000	0.000	0.000	0.000
108	A	121	VAL	0	0.000	-0.002	11.342	-0.128	-0.128	0.000	0.000	0.000	0.000
109	A	122	GLY	0	0.000	0.003	11.456	0.058	0.058	0.000	0.000	0.000	0.000
110	A	123	ASP	-1	-0.897	-0.950	12.114	0.033	0.033	0.000	0.000	0.000	0.000
111	A	124	ARG	1	0.758	0.836	15.488	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	125	MET	0	-0.017	0.021	17.791	-0.017	-0.017	0.000	0.000	0.000	0.000
113	A	126	ARG	1	0.925	0.948	20.533	0.110	0.110	0.000	0.000	0.000	0.000
114	A	127	HIS	0	-0.052	-0.044	24.299	0.002	0.002	0.000	0.000	0.000	0.000
115	A	128	VAL	0	0.044	0.054	19.657	0.013	0.013	0.000	0.000	0.000	0.000
116	A	129	PRO	0	-0.029	0.014	23.030	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	130	PRO	0	0.087	0.017	21.354	-0.023	-0.023	0.000	0.000	0.000	0.000
118	A	131	GLU	-1	-0.854	-0.932	19.651	-0.292	-0.292	0.000	0.000	0.000	0.000
119	A	132	LYS	1	0.861	0.923	18.457	0.202	0.202	0.000	0.000	0.000	0.000
120	A	133	ALA	0	-0.025	-0.004	17.624	-0.010	-0.010	0.000	0.000	0.000	0.000
121	A	134	LEU	0	0.006	-0.022	13.197	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	135	ASP	-1	-0.924	-0.952	12.549	-0.548	-0.548	0.000	0.000	0.000	0.000
123	A	136	HIS	0	-0.018	0.000	13.244	0.086	0.086	0.000	0.000	0.000	0.000
124	A	137	VAL	0	-0.033	-0.008	9.719	0.085	0.085	0.000	0.000	0.000	0.000
125	A	138	LEU	0	0.013	0.009	6.632	-0.065	-0.065	0.000	0.000	0.000	0.000
126	A	139	GLY	0	0.029	-0.001	6.586	-0.683	-0.683	0.000	0.000	0.000	0.000
127	A	140	TYR	0	-0.011	-0.005	7.590	0.892	0.892	0.000	0.000	0.000	0.000
128	A	141	THR	0	0.002	-0.038	8.456	-0.378	-0.378	0.000	0.000	0.000	0.000
129	A	142	VAL	0	0.008	0.012	11.152	0.089	0.089	0.000	0.000	0.000	0.000
130	A	143	ALA	0	0.013	-0.001	14.397	0.064	0.064	0.000	0.000	0.000	0.000
131	A	144	VAL	0	0.005	-0.007	18.012	0.007	0.007	0.000	0.000	0.000	0.000
132	A	145	ASP	-1	-0.727	-0.846	21.682	-0.240	-0.240	0.000	0.000	0.000	0.000
133	A	146	ILE	0	0.005	0.011	23.995	0.018	0.018	0.000	0.000	0.000	0.000
134	A	147	THR	0	-0.030	-0.018	27.049	0.007	0.007	0.000	0.000	0.000	0.000
135	A	148	ALA	0	0.004	0.014	30.147	0.006	0.006	0.000	0.000	0.000	0.000
136	A	149	ARG	1	0.831	0.861	30.183	0.194	0.194	0.000	0.000	0.000	0.000
137	A	150	ASP	-1	-0.797	-0.847	35.615	-0.100	-0.100	0.000	0.000	0.000	0.000
138	A	151	VAL	0	-0.034	-0.039	35.797	0.005	0.005	0.000	0.000	0.000	0.000
139	A	152	GLN	0	0.007	0.020	31.405	0.004	0.004	0.000	0.000	0.000	0.000
140	A	153	LYS	1	0.793	0.896	36.466	0.117	0.117	0.000	0.000	0.000	0.000
141	A	154	LYS	1	0.912	0.969	39.796	0.090	0.090	0.000	0.000	0.000	0.000
142	A	155	ASP	-1	-0.771	-0.839	37.946	-0.088	-0.088	0.000	0.000	0.000	0.000
143	A	156	LEU	0	-0.005	0.001	39.612	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	157	GLN	0	0.011	-0.011	34.921	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	158	TRP	0	0.017	0.012	30.355	0.001	0.001	0.000	0.000	0.000	0.000
146	A	159	VAL	0	0.031	0.011	32.131	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	160	ARG	1	0.837	0.874	31.663	0.081	0.081	0.000	0.000	0.000	0.000
148	A	161	ALA	0	-0.008	-0.001	32.808	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	162	LYS	1	0.812	0.914	26.445	0.235	0.235	0.000	0.000	0.000	0.000
150	A	163	SER	0	0.007	0.018	27.475	-0.020	-0.020	0.000	0.000	0.000	0.000
151	A	164	ALA	0	0.005	0.022	28.681	0.015	0.015	0.000	0.000	0.000	0.000
152	A	165	ASP	-1	-0.834	-0.922	28.006	-0.093	-0.093	0.000	0.000	0.000	0.000
153	A	166	LYS	1	0.762	0.873	23.743	0.094	0.094	0.000	0.000	0.000	0.000
154	A	167	PHE	0	-0.010	-0.009	25.459	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	168	LEU	0	0.017	0.013	19.664	-0.016	-0.016	0.000	0.000	0.000	0.000
156	A	169	PRO	0	0.003	0.022	20.312	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	170	LEU	0	0.009	0.001	14.710	-0.032	-0.032	0.000	0.000	0.000	0.000
158	A	171	GLY	0	0.025	0.011	12.817	0.087	0.087	0.000	0.000	0.000	0.000
159	A	172	PRO	0	-0.029	-0.015	11.159	-0.074	-0.074	0.000	0.000	0.000	0.000
160	A	173	TRP	0	0.001	-0.035	7.459	0.458	0.458	0.000	0.000	0.000	0.000
161	A	174	LEU	0	-0.049	0.000	4.709	0.005	0.140	-0.001	-0.012	-0.122	0.000
162	A	175	GLU	-1	-0.777	-0.863	1.887	-20.027	-23.194	10.913	-4.352	-3.394	-0.049
163	A	176	THR	0	0.018	0.014	1.917	-2.698	-4.875	10.275	-3.731	-4.367	-0.022
164	A	177	ASP	-1	-0.968	-0.977	3.305	0.093	0.839	0.009	-0.241	-0.513	0.000
165	A	178	LEU	0	-0.010	-0.014	4.938	-0.035	-0.005	-0.001	-0.001	-0.028	0.000
166	A	179	ASN	0	0.030	0.024	7.953	0.218	0.218	0.000	0.000	0.000	0.000
167	A	180	PRO	0	0.020	0.009	11.716	0.029	0.029	0.000	0.000	0.000	0.000
168	A	181	GLN	0	-0.062	-0.055	13.349	0.055	0.055	0.000	0.000	0.000	0.000
169	A	182	ASP	-1	-0.920	-0.974	14.584	-0.453	-0.453	0.000	0.000	0.000	0.000
170	A	183	THR	0	0.026	0.014	12.189	-0.028	-0.028	0.000	0.000	0.000	0.000
171	A	184	TRP	0	-0.027	-0.002	14.575	0.103	0.103	0.000	0.000	0.000	0.000
172	A	185	VAL	0	0.019	0.012	15.975	-0.067	-0.067	0.000	0.000	0.000	0.000
173	A	186	ARG	1	0.772	0.856	17.785	0.492	0.492	0.000	0.000	0.000	0.000
174	A	187	THR	0	-0.012	-0.014	19.606	-0.044	-0.044	0.000	0.000	0.000	0.000
175	A	188	TYR	0	0.014	0.001	20.161	0.021	0.021	0.000	0.000	0.000	0.000
176	A	189	VAL	0	0.025	0.005	24.544	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	190	ASN	0	-0.039	-0.039	27.308	0.009	0.009	0.000	0.000	0.000	0.000
178	A	191	GLY	0	0.020	0.016	26.299	0.011	0.011	0.000	0.000	0.000	0.000
179	A	192	THR	0	-0.041	-0.005	27.199	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	193	LEU	0	0.002	-0.005	23.800	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	194	ARG	1	0.812	0.912	25.806	0.204	0.204	0.000	0.000	0.000	0.000
182	A	195	GLN	0	0.001	0.006	23.645	0.003	0.003	0.000	0.000	0.000	0.000
183	A	196	GLU	-1	-0.818	-0.907	21.975	-0.340	-0.340	0.000	0.000	0.000	0.000
184	A	197	GLY	0	0.000	0.000	21.228	0.031	0.031	0.000	0.000	0.000	0.000
185	A	198	HIS	0	0.036	0.070	18.022	-0.034	-0.034	0.000	0.000	0.000	0.000
186	A	199	THR	0	0.024	-0.013	15.673	0.055	0.055	0.000	0.000	0.000	0.000
187	A	200	SER	0	-0.009	-0.018	18.710	0.026	0.026	0.000	0.000	0.000	0.000
188	A	201	GLN	0	-0.096	-0.054	20.762	0.057	0.057	0.000	0.000	0.000	0.000
189	A	202	MET	0	0.034	0.050	17.748	0.019	0.019	0.000	0.000	0.000	0.000
190	A	203	ILE	0	-0.121	-0.040	22.856	0.027	0.027	0.000	0.000	0.000	0.000
191	A	204	PHE	0	-0.017	-0.010	23.956	0.022	0.022	0.000	0.000	0.000	0.000
192	A	205	SER	0	0.004	-0.037	19.150	-0.037	-0.037	0.000	0.000	0.000	0.000
193	A	206	VAL	0	0.049	0.001	14.752	0.036	0.036	0.000	0.000	0.000	0.000
194	A	207	ALA	0	-0.003	0.010	17.938	0.020	0.020	0.000	0.000	0.000	0.000
195	A	208	GLU	-1	-0.825	-0.888	18.876	-0.292	-0.292	0.000	0.000	0.000	0.000
196	A	209	ILE	0	-0.030	-0.010	20.233	0.036	0.036	0.000	0.000	0.000	0.000
197	A	210	LEU	0	0.016	0.000	15.475	0.039	0.039	0.000	0.000	0.000	0.000
198	A	211	SER	0	-0.042	-0.023	20.153	0.043	0.043	0.000	0.000	0.000	0.000
199	A	212	TYR	0	-0.002	-0.028	22.642	0.027	0.027	0.000	0.000	0.000	0.000
200	A	213	ILE	0	0.018	0.017	21.614	0.026	0.026	0.000	0.000	0.000	0.000
201	A	214	SER	0	-0.017	-0.005	22.375	0.032	0.032	0.000	0.000	0.000	0.000
202	A	215	THR	0	-0.083	-0.047	24.405	0.029	0.029	0.000	0.000	0.000	0.000
203	A	216	PHE	0	-0.044	-0.024	27.842	0.019	0.019	0.000	0.000	0.000	0.000
204	A	217	MET	0	-0.046	-0.017	24.881	0.011	0.011	0.000	0.000	0.000	0.000
205	A	218	THR	0	-0.025	-0.013	23.113	-0.011	-0.011	0.000	0.000	0.000	0.000
206	A	219	LEU	0	0.007	0.013	18.769	0.013	0.013	0.000	0.000	0.000	0.000
207	A	220	GLU	-1	-0.785	-0.880	19.130	-0.046	-0.046	0.000	0.000	0.000	0.000
208	A	221	PRO	0	0.013	0.000	14.666	-0.049	-0.049	0.000	0.000	0.000	0.000
209	A	222	LEU	0	-0.016	-0.007	11.091	0.047	0.047	0.000	0.000	0.000	0.000
210	A	223	ASP	-1	-0.684	-0.794	14.207	-0.185	-0.185	0.000	0.000	0.000	0.000
211	A	224	VAL	0	-0.020	-0.009	14.739	-0.069	-0.069	0.000	0.000	0.000	0.000
212	A	225	VAL	0	-0.024	-0.018	16.267	0.070	0.070	0.000	0.000	0.000	0.000
213	A	226	LEU	0	0.015	0.007	17.229	-0.089	-0.089	0.000	0.000	0.000	0.000
214	A	227	THR	0	-0.013	-0.036	16.729	0.032	0.032	0.000	0.000	0.000	0.000
215	A	228	GLY	0	0.058	0.040	19.936	0.020	0.020	0.000	0.000	0.000	0.000
216	A	229	THR	0	-0.068	-0.039	21.167	-0.031	-0.031	0.000	0.000	0.000	0.000
217	A	230	PRO	0	0.017	0.004	21.412	0.025	0.025	0.000	0.000	0.000	0.000
218	A	231	GLU	-1	-0.862	-0.911	24.305	-0.209	-0.209	0.000	0.000	0.000	0.000
219	A	232	GLY	0	0.049	0.008	26.827	-0.013	-0.013	0.000	0.000	0.000	0.000
220	A	233	VAL	0	-0.041	-0.010	27.307	0.004	0.004	0.000	0.000	0.000	0.000
221	A	234	GLY	0	-0.010	0.002	29.218	0.014	0.014	0.000	0.000	0.000	0.000
222	A	235	ALA	0	-0.030	-0.010	31.074	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	236	LEU	0	0.006	0.008	28.491	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	237	ARG	1	0.909	0.944	32.695	0.117	0.117	0.000	0.000	0.000	0.000
225	A	238	PRO	0	0.017	-0.001	33.144	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	239	GLY	0	-0.042	-0.008	32.675	0.005	0.005	0.000	0.000	0.000	0.000
227	A	240	ASP	-1	-0.850	-0.899	29.738	-0.142	-0.142	0.000	0.000	0.000	0.000
228	A	241	ARG	1	0.919	0.961	26.139	0.110	0.110	0.000	0.000	0.000	0.000
229	A	242	LEU	0	-0.023	-0.011	23.738	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	243	GLU	-1	-0.885	-0.957	19.664	-0.301	-0.301	0.000	0.000	0.000	0.000
231	A	244	VAL	0	-0.018	-0.013	17.583	0.019	0.019	0.000	0.000	0.000	0.000
232	A	245	ALA	0	0.017	0.020	15.485	-0.055	-0.055	0.000	0.000	0.000	0.000
233	A	246	VAL	0	0.020	0.001	11.950	0.048	0.048	0.000	0.000	0.000	0.000
234	A	247	GLU	-1	-0.795	-0.882	11.697	-0.711	-0.711	0.000	0.000	0.000	0.000
235	A	248	GLY	0	0.047	0.031	8.522	-0.076	-0.076	0.000	0.000	0.000	0.000
236	A	249	VAL	0	0.003	0.016	6.957	-0.580	-0.580	0.000	0.000	0.000	0.000
237	A	250	GLY	0	-0.009	-0.008	8.071	-0.223	-0.223	0.000	0.000	0.000	0.000
238	A	251	THR	0	0.007	-0.001	10.886	0.037	0.037	0.000	0.000	0.000	0.000
239	A	252	LEU	0	-0.045	0.014	14.561	0.034	0.034	0.000	0.000	0.000	0.000
240	A	253	PHE	0	0.034	0.015	15.785	0.036	0.036	0.000	0.000	0.000	0.000
241	A	254	THR	0	0.028	0.002	19.680	0.013	0.013	0.000	0.000	0.000	0.000
242	A	255	LEU	0	0.013	0.006	22.744	0.003	0.003	0.000	0.000	0.000	0.000
243	A	256	ILE	0	-0.006	0.021	26.597	0.002	0.002	0.000	0.000	0.000	0.000
244	A	257	GLY	0	0.019	0.009	29.890	0.010	0.010	0.000	0.000	0.000	0.000
245	A	258	PRO	0	0.000	-0.031	32.160	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	259	LYS	1	0.786	0.905	35.351	0.077	0.077	0.000	0.000	0.000	0.000
247	A	260	GLU	-1	-0.880	-0.933	34.609	-0.069	-0.069	0.000	0.000	0.000	0.000
248	A	261	GLU	-1	-0.934	-0.986	38.408	-0.041	-0.041	0.000	0.000	0.000	0.000
249	A	262	ARG	1	0.893	0.944	41.252	0.043	0.043	0.000	0.000	0.000	0.000
250	A	263	PRO	0	0.024	0.018	39.945	0.002	0.002	0.000	0.000	0.000	0.000
251	A	264	TRP	0	-0.010	0.005	41.026	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)