FMO DATABASE

FMODB ID: VQK41

Calculation Name: 3IBT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3IBT

Chain ID: A

ChEMBL ID:

UniProt ID: O33472

Base Structure: X-ray

Registration Date: 2023-09-22

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	OptHSide
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	263
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3876043.612125
FMO2-HF: Nuclear repulsion	3768785.687421
FMO2-HF: Total energy	-107257.924704
FMO2-MP2: Total energy	-107568.880078

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.
-22.166	-19.721	18.499	-9.848	-11.095	0.003

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 : 0.025 / q_NPA : 0.029

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	0.020	0.013	3.142	-2.908	-0.589	0.155	-1.185	-1.289	-0.001
4	A	4	LEU	0	0.029	0.043	5.344	0.486	0.582	-0.001	-0.007	-0.088	0.000
5	A	5	ASN	0	-0.066	-0.043	8.510	-0.045	-0.045	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.016	0.001	10.927	0.058	0.058	0.000	0.000	0.000	0.000
7	A	7	ASN	0	-0.050	-0.037	13.832	0.031	0.031	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.032	0.021	17.030	-0.029	-0.029	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.049	-0.036	13.121	0.007	0.007	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.007	0.009	6.394	-0.100	-0.100	0.000	0.000	0.000	0.000
11	A	11	MET	0	0.031	0.034	7.453	0.295	0.295	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.065	-0.059	1.999	-1.600	-1.164	1.605	-0.897	-1.144	0.000
13	A	13	TYR	0	-0.085	-0.057	2.842	0.460	1.857	0.253	-0.566	-1.085	-0.002
14	A	14	SER	0	0.037	0.009	2.302	-7.646	-5.660	3.736	-2.736	-2.985	-0.031
15	A	15	GLU	-1	-0.746	-0.841	3.639	-1.898	-1.718	0.017	-0.030	-0.167	0.000
16	A	16	SER	0	-0.074	-0.045	6.459	0.376	0.376	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.078	0.040	9.078	-0.023	-0.023	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.933	-0.965	12.057	-0.087	-0.087	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.004	-0.019	12.865	0.020	0.020	0.000	0.000	0.000	0.000
20	A	20	HIS	0	-0.052	-0.007	14.351	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.025	0.011	17.095	0.013	0.013	0.000	0.000	0.000	0.000
22	A	22	PRO	0	-0.009	-0.006	17.772	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	23	THR	0	0.043	0.027	13.566	0.043	0.043	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.051	-0.021	14.340	-0.016	-0.016	0.000	0.000	0.000	0.000
25	A	25	PHE	0	0.014	0.004	10.871	0.099	0.099	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.024	-0.029	10.784	-0.038	-0.038	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.007	0.000	10.920	0.231	0.231	0.000	0.000	0.000	0.000
28	A	28	SER	0	0.044	-0.001	12.136	-0.054	-0.054	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.024	0.027	13.933	-0.131	-0.131	0.000	0.000	0.000	0.000
30	A	30	TRP	0	0.054	0.011	14.877	0.104	0.104	0.000	0.000	0.000	0.000
31	A	31	CYS	0	-0.051	-0.016	15.149	0.002	0.002	0.000	0.000	0.000	0.000
32	A	32	GLN	0	-0.033	-0.036	13.271	0.000	0.000	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.744	-0.857	7.089	4.035	4.035	0.000	0.000	0.000	0.000
34	A	34	HIS	1	0.908	0.920	2.221	-16.945	-21.107	12.735	-4.421	-4.152	0.037
35	A	35	ARG	1	0.733	0.838	5.698	-2.579	-2.579	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.038	-0.003	7.213	-0.444	-0.444	0.000	0.000	0.000	0.000
37	A	37	PHE	0	-0.015	-0.035	8.805	-0.318	-0.318	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.829	0.915	7.145	-0.930	-0.930	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.061	-0.042	8.022	-0.085	-0.085	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.013	0.001	11.432	-0.085	-0.085	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.035	0.011	8.288	-0.114	-0.114	0.000	0.000	0.000	0.000
42	A	42	PRO	0	-0.013	-0.010	8.414	-0.125	-0.125	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.033	-0.005	10.818	-0.130	-0.130	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.019	-0.014	13.653	-0.084	-0.084	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.015	0.012	11.389	-0.042	-0.042	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.778	0.873	13.504	-0.321	-0.321	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.822	-0.875	17.026	0.220	0.220	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.026	0.007	15.972	-0.039	-0.039	0.000	0.000	0.000	0.000
49	A	49	HIS	0	-0.032	0.008	10.784	0.090	0.090	0.000	0.000	0.000	0.000
50	A	50	VAL	0	0.007	-0.024	10.654	0.002	0.002	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.001	0.004	7.399	0.260	0.260	0.000	0.000	0.000	0.000
52	A	52	CYS	0	-0.049	-0.005	6.819	-0.159	-0.159	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.009	-0.012	5.786	0.818	0.818	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.781	-0.832	4.659	4.797	4.990	-0.001	-0.006	-0.185	0.000
55	A	55	TRP	0	0.002	-0.022	7.625	-0.474	-0.474	0.000	0.000	0.000	0.000
56	A	56	ARG	0	0.092	0.048	10.478	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.021	0.018	11.732	0.096	0.096	0.000	0.000	0.000	0.000
58	A	58	HIS	0	-0.061	-0.046	10.200	0.050	0.050	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.782	-0.867	6.516	0.419	0.419	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.014	-0.022	5.972	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.856	0.922	7.663	0.212	0.212	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.009	0.025	10.103	-0.088	-0.088	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.068	-0.041	10.691	-0.095	-0.095	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.895	-0.950	13.267	0.087	0.087	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.029	-0.029	16.054	-0.053	-0.053	0.000	0.000	0.000	0.000
66	A	66	GLY	0	-0.034	0.000	18.666	0.030	0.030	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.849	-0.920	19.677	0.076	0.076	0.000	0.000	0.000	0.000
68	A	68	PHE	0	0.016	-0.009	15.816	-0.015	-0.015	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.834	-0.903	21.263	0.078	0.078	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.012	-0.032	20.209	0.013	0.013	0.000	0.000	0.000	0.000
71	A	71	GLN	0	-0.027	-0.026	20.575	0.003	0.003	0.000	0.000	0.000	0.000
72	A	72	THR	0	0.045	0.020	18.239	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.052	0.007	14.624	-0.025	-0.025	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.047	0.009	16.052	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	75	GLN	0	0.005	0.007	18.160	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.770	-0.892	13.449	-0.109	-0.109	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.004	-0.005	13.397	-0.065	-0.065	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.017	-0.006	14.829	-0.030	-0.030	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.008	-0.001	16.148	-0.023	-0.023	0.000	0.000	0.000	0.000
80	A	80	PHE	0	-0.033	-0.023	7.514	-0.040	-0.040	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.018	-0.021	13.600	-0.053	-0.053	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.958	-0.951	15.601	-0.248	-0.248	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.051	0.035	14.054	-0.019	-0.019	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.782	0.880	9.197	0.732	0.732	0.000	0.000	0.000	0.000
85	A	85	GLY	0	-0.045	-0.007	14.283	0.026	0.026	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.061	-0.036	12.937	0.026	0.026	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.926	0.950	17.669	0.142	0.142	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.908	-0.953	20.653	0.001	0.001	0.000	0.000	0.000	0.000
89	A	89	PHE	0	-0.036	-0.019	16.698	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	90	GLN	0	0.005	0.012	17.733	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	91	MET	0	-0.007	0.003	16.292	0.027	0.027	0.000	0.000	0.000	0.000
92	A	92	VAL	0	0.000	0.007	16.002	-0.031	-0.031	0.000	0.000	0.000	0.000
93	A	93	SER	0	0.016	0.003	15.771	0.066	0.066	0.000	0.000	0.000	0.000
94	A	94	THR	0	0.035	0.005	16.184	-0.025	-0.025	0.000	0.000	0.000	0.000
95	A	95	SER	0	-0.019	-0.007	18.239	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	96	HIS	0	0.058	0.011	20.683	-0.031	-0.031	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.056	0.031	17.535	-0.029	-0.029	0.000	0.000	0.000	0.000
98	A	98	CYS	0	-0.113	-0.031	18.320	-0.022	-0.022	0.000	0.000	0.000	0.000
99	A	99	TRP	0	0.049	0.033	21.218	-0.035	-0.035	0.000	0.000	0.000	0.000
100	A	100	VAL	0	-0.005	0.014	17.051	-0.028	-0.028	0.000	0.000	0.000	0.000
101	A	101	ASN	0	0.006	0.003	19.117	-0.066	-0.066	0.000	0.000	0.000	0.000
102	A	102	ILE	0	0.010	-0.013	20.205	-0.029	-0.029	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.775	-0.879	22.255	0.064	0.064	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.003	0.003	18.593	-0.026	-0.026	0.000	0.000	0.000	0.000
105	A	105	CYS	0	-0.111	-0.067	22.009	-0.014	-0.014	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.858	-0.886	24.398	0.069	0.069	0.000	0.000	0.000	0.000
107	A	107	GLN	0	-0.101	-0.047	22.995	-0.031	-0.031	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.041	-0.026	21.135	-0.020	-0.020	0.000	0.000	0.000	0.000
109	A	109	GLY	0	-0.045	-0.041	25.171	0.006	0.006	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.107	0.068	26.654	0.009	0.009	0.000	0.000	0.000	0.000
111	A	111	ALA	0	-0.046	-0.044	28.037	0.003	0.003	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.877	0.953	21.059	0.029	0.029	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.048	0.035	20.654	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	PRO	0	0.009	0.015	24.535	0.010	0.010	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.880	0.933	24.655	-0.149	-0.149	0.000	0.000	0.000	0.000
116	A	116	THR	0	0.008	-0.009	21.490	0.017	0.017	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.050	-0.013	20.636	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	118	ILE	0	-0.003	0.006	20.582	0.029	0.029	0.000	0.000	0.000	0.000
119	A	119	ILE	0	0.025	-0.006	17.410	-0.017	-0.017	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.740	-0.872	21.155	0.373	0.373	0.000	0.000	0.000	0.000
121	A	121	TRP	0	0.020	-0.007	23.030	0.018	0.018	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.025	-0.009	24.843	-0.017	-0.017	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.050	0.015	28.068	-0.012	-0.012	0.000	0.000	0.000	0.000
124	A	124	GLN	0	0.030	0.000	30.658	-0.015	-0.015	0.000	0.000	0.000	0.000
125	A	125	PRO	0	-0.013	0.026	32.149	0.008	0.008	0.000	0.000	0.000	0.000
126	A	126	HIS	0	0.032	0.002	31.492	-0.019	-0.019	0.000	0.000	0.000	0.000
127	A	127	PRO	0	0.013	-0.015	35.031	0.005	0.005	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.054	0.027	34.603	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	PHE	0	0.015	0.006	27.129	0.005	0.005	0.000	0.000	0.000	0.000
130	A	130	TRP	0	0.015	-0.006	31.366	0.006	0.006	0.000	0.000	0.000	0.000
131	A	131	GLN	0	-0.069	-0.027	33.214	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	132	GLN	0	0.050	0.045	29.300	0.007	0.007	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.010	-0.006	26.760	0.012	0.012	0.000	0.000	0.000	0.000
134	A	134	ALA	0	-0.015	0.006	29.420	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.879	-0.941	31.332	0.165	0.165	0.000	0.000	0.000	0.000
136	A	136	GLY	0	-0.001	-0.012	27.495	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	GLN	0	-0.060	-0.068	26.878	0.001	0.001	0.000	0.000	0.000	0.000
138	A	138	HIS	0	0.007	0.005	28.622	-0.014	-0.014	0.000	0.000	0.000	0.000
139	A	139	PRO	0	0.025	-0.002	29.201	0.009	0.009	0.000	0.000	0.000	0.000
140	A	140	THR	0	-0.082	-0.040	29.643	0.001	0.001	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.918	-0.963	30.867	0.131	0.131	0.000	0.000	0.000	0.000
142	A	142	TYR	0	0.016	0.037	24.058	0.020	0.020	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.024	-0.005	25.282	0.019	0.019	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.058	0.032	27.159	0.016	0.016	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.044	0.023	29.043	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.829	0.912	20.036	-0.371	-0.371	0.000	0.000	0.000	0.000
147	A	147	GLN	0	-0.125	-0.077	24.937	0.033	0.033	0.000	0.000	0.000	0.000
148	A	148	SER	0	0.007	-0.004	26.381	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	PHE	0	0.039	0.012	24.386	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.036	-0.017	19.799	0.023	0.023	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.828	-0.902	24.025	0.253	0.253	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.918	-0.948	27.156	0.245	0.245	0.000	0.000	0.000	0.000
153	A	153	TRP	0	-0.051	-0.052	20.591	0.035	0.035	0.000	0.000	0.000	0.000
154	A	154	ALA	0	-0.014	-0.010	22.843	0.019	0.019	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.762	-0.856	23.806	0.220	0.220	0.000	0.000	0.000	0.000
156	A	156	THR	0	-0.090	-0.068	27.037	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	157	THR	0	-0.104	-0.042	23.041	0.003	0.003	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.864	-0.931	24.307	0.274	0.274	0.000	0.000	0.000	0.000
159	A	159	ASN	0	0.015	-0.015	18.098	0.044	0.044	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.038	0.020	17.744	0.030	0.030	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.763	-0.860	13.801	0.657	0.657	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.010	-0.004	14.725	0.087	0.087	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.003	-0.007	17.201	0.023	0.023	0.000	0.000	0.000	0.000
164	A	164	ASN	0	-0.016	-0.011	11.945	-0.056	-0.056	0.000	0.000	0.000	0.000
165	A	165	HIS	0	0.028	0.008	12.009	-0.027	-0.027	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.039	-0.022	14.632	0.028	0.028	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.887	0.941	16.810	-0.424	-0.424	0.000	0.000	0.000	0.000
168	A	168	ASN	0	-0.035	-0.019	13.629	-0.075	-0.075	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.845	-0.902	10.322	1.348	1.348	0.000	0.000	0.000	0.000
170	A	170	MET	0	0.010	0.021	13.139	-0.040	-0.040	0.000	0.000	0.000	0.000
171	A	171	PRO	0	-0.053	-0.025	16.109	-0.051	-0.051	0.000	0.000	0.000	0.000
172	A	172	TRP	0	-0.034	-0.008	10.454	-0.018	-0.018	0.000	0.000	0.000	0.000
173	A	173	PHE	0	-0.014	0.005	11.188	-0.027	-0.027	0.000	0.000	0.000	0.000
174	A	174	HIS	0	0.051	0.019	16.236	-0.018	-0.018	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.030	0.003	19.003	0.012	0.012	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.883	-0.948	21.046	0.110	0.110	0.000	0.000	0.000	0.000
177	A	177	MET	0	-0.059	-0.012	14.710	-0.030	-0.030	0.000	0.000	0.000	0.000
178	A	178	TRP	0	-0.008	-0.019	19.093	0.025	0.025	0.000	0.000	0.000	0.000
179	A	179	GLN	0	-0.020	-0.007	21.264	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.886	0.976	17.877	-0.151	-0.151	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.036	0.017	19.835	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	182	CYS	0	-0.056	-0.013	21.576	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.819	0.884	24.261	-0.122	-0.122	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.853	-0.921	21.753	0.120	0.120	0.000	0.000	0.000	0.000
185	A	185	ILE	0	-0.020	-0.003	21.835	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.849	-0.911	25.245	0.123	0.123	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.016	-0.006	27.245	-0.011	-0.011	0.000	0.000	0.000	0.000
188	A	188	ASN	0	-0.040	-0.017	24.488	0.005	0.005	0.000	0.000	0.000	0.000
189	A	189	TYR	0	-0.005	-0.032	27.072	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.811	0.912	30.724	-0.122	-0.122	0.000	0.000	0.000	0.000
191	A	191	THR	0	-0.064	-0.020	30.631	-0.012	-0.012	0.000	0.000	0.000	0.000
192	A	192	TRP	0	0.009	-0.011	28.378	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.013	0.025	32.730	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	194	SER	0	-0.064	-0.093	31.687	0.012	0.012	0.000	0.000	0.000	0.000
195	A	195	PRO	0	0.001	0.015	27.671	-0.010	-0.010	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.002	-0.003	29.669	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.884	-0.891	32.691	0.107	0.107	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.804	0.879	26.426	-0.113	-0.113	0.000	0.000	0.000	0.000
199	A	199	MET	0	-0.007	0.016	28.236	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.779	-0.912	30.790	0.088	0.088	0.000	0.000	0.000	0.000
201	A	201	SER	0	-0.106	-0.040	32.828	-0.011	-0.011	0.000	0.000	0.000	0.000
202	A	202	LEU	0	0.009	0.020	28.279	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	203	PRO	0	0.008	0.003	31.851	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	GLN	0	-0.053	-0.035	32.317	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.764	0.875	31.112	-0.089	-0.089	0.000	0.000	0.000	0.000
206	A	206	PRO	0	0.019	0.023	26.701	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.861	-0.926	28.726	0.121	0.121	0.000	0.000	0.000	0.000
208	A	208	ILE	0	-0.025	-0.027	25.818	0.016	0.016	0.000	0.000	0.000	0.000
209	A	209	CYS	0	-0.058	-0.015	25.317	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	210	HIS	0	-0.015	-0.009	24.697	0.044	0.044	0.000	0.000	0.000	0.000
211	A	211	ILE	0	0.029	0.011	20.966	-0.016	-0.016	0.000	0.000	0.000	0.000
212	A	212	TYR	0	-0.005	-0.005	23.439	0.017	0.017	0.000	0.000	0.000	0.000
213	A	213	SER	0	-0.047	-0.044	24.165	-0.011	-0.011	0.000	0.000	0.000	0.000
214	A	214	GLN	0	-0.033	-0.015	25.054	-0.019	-0.019	0.000	0.000	0.000	0.000
215	A	215	PRO	0	0.028	0.006	26.975	0.005	0.005	0.000	0.000	0.000	0.000
216	A	216	LEU	0	-0.070	-0.016	27.858	-0.010	-0.010	0.000	0.000	0.000	0.000
217	A	217	SER	0	-0.038	-0.025	31.372	-0.011	-0.011	0.000	0.000	0.000	0.000
218	A	218	GLN	0	0.042	0.009	34.482	0.011	0.011	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.832	-0.918	36.738	0.133	0.133	0.000	0.000	0.000	0.000
220	A	220	TYR	0	0.040	0.031	28.529	-0.007	-0.007	0.000	0.000	0.000	0.000
221	A	221	ARG	1	0.883	0.933	30.888	-0.191	-0.191	0.000	0.000	0.000	0.000
222	A	222	GLN	0	-0.069	-0.050	34.114	0.003	0.003	0.000	0.000	0.000	0.000
223	A	223	LEU	0	0.022	0.011	34.871	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	224	GLN	0	0.012	0.020	29.673	0.003	0.003	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.047	-0.025	34.457	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.879	-0.926	36.607	0.103	0.103	0.000	0.000	0.000	0.000
227	A	227	PHE	0	0.002	0.007	34.166	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	228	ALA	0	0.003	-0.018	34.648	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	229	ALA	0	-0.065	-0.013	36.505	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	230	GLY	0	-0.033	-0.010	39.703	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	231	HIS	1	0.806	0.912	36.148	-0.107	-0.107	0.000	0.000	0.000	0.000
232	A	232	SER	0	0.036	0.006	35.860	0.006	0.006	0.000	0.000	0.000	0.000
233	A	233	TRP	0	0.029	0.040	30.770	0.002	0.002	0.000	0.000	0.000	0.000
234	A	234	PHE	0	-0.025	-0.018	29.154	0.014	0.014	0.000	0.000	0.000	0.000
235	A	235	HIS	0	-0.046	-0.028	29.492	0.000	0.000	0.000	0.000	0.000	0.000
236	A	236	PRO	0	0.005	0.015	28.816	0.020	0.020	0.000	0.000	0.000	0.000
237	A	237	ARG	1	0.920	0.936	26.228	-0.214	-0.214	0.000	0.000	0.000	0.000
238	A	238	HIS	0	0.037	0.035	26.578	0.022	0.022	0.000	0.000	0.000	0.000
239	A	239	ILE	0	-0.015	-0.006	22.735	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	240	PRO	0	-0.016	0.006	25.987	0.005	0.005	0.000	0.000	0.000	0.000
241	A	241	GLY	0	0.007	0.021	24.451	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	242	ARG	1	0.797	0.873	25.002	-0.250	-0.250	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.026	0.012	20.136	0.009	0.009	0.000	0.000	0.000	0.000
244	A	244	HIS	1	0.830	0.931	20.985	-0.416	-0.416	0.000	0.000	0.000	0.000
245	A	245	PHE	0	0.006	-0.006	16.536	0.025	0.025	0.000	0.000	0.000	0.000
246	A	246	PRO	0	0.078	0.047	18.041	0.028	0.028	0.000	0.000	0.000	0.000
247	A	247	SER	0	-0.025	-0.011	13.814	-0.043	-0.043	0.000	0.000	0.000	0.000
248	A	248	LEU	0	-0.056	-0.019	11.726	0.037	0.037	0.000	0.000	0.000	0.000
249	A	249	GLU	-1	-0.758	-0.900	15.264	0.319	0.319	0.000	0.000	0.000	0.000
250	A	250	ASN	0	-0.068	-0.036	18.620	-0.055	-0.055	0.000	0.000	0.000	0.000
251	A	251	PRO	0	0.043	0.036	14.909	-0.015	-0.015	0.000	0.000	0.000	0.000
252	A	252	VAL	0	0.018	-0.008	16.940	-0.010	-0.010	0.000	0.000	0.000	0.000
253	A	253	ALA	0	0.002	0.007	19.591	-0.019	-0.019	0.000	0.000	0.000	0.000
254	A	254	VAL	0	0.039	0.008	17.635	-0.019	-0.019	0.000	0.000	0.000	0.000
255	A	255	ALA	0	0.019	0.007	17.051	-0.008	-0.008	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.044	-0.022	18.646	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	257	ALA	0	0.018	0.013	22.192	-0.025	-0.025	0.000	0.000	0.000	0.000
258	A	258	ILE	0	0.008	0.002	17.158	-0.020	-0.020	0.000	0.000	0.000	0.000
259	A	259	ARG	1	0.811	0.894	18.682	-0.339	-0.339	0.000	0.000	0.000	0.000
260	A	260	GLU	-1	-0.894	-0.934	22.093	0.180	0.180	0.000	0.000	0.000	0.000
261	A	261	PHE	0	-0.030	-0.016	24.427	-0.020	-0.020	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.040	-0.028	19.809	-0.019	-0.019	0.000	0.000	0.000	0.000
263	A	263	GLN	0	-0.052	-0.004	23.987	-0.002	-0.002	0.000	0.000	0.000	0.000

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