FMO DATABASE

FMODB ID: 94662

Calculation Name: 3VXG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3VXG

Chain ID: A

ChEMBL ID:

UniProt ID: Q76L36

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:

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. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	304
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4656273.988313
FMO2-HF: Nuclear repulsion	4538675.517388
FMO2-HF: Total energy	-117598.470925
FMO2-MP2: Total energy	-117952.034007

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:4:SER)

Summations of interaction energy for fragment #1(A:4:SER)

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.
-47.837	-46.276	27.968	-15.379	-14.15	-0.047

Interaction energy analysis for fragmet #1(A:4:SER)

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 : -0.040

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	6	LEU	0	-0.061	0.003	2.194	-6.752	-3.278	4.975	-4.093	-4.355	0.026
4	A	7	LEU	0	0.012	-0.010	2.149	-7.231	-6.573	2.764	-1.187	-2.234	0.019
5	A	8	PRO	0	0.000	0.016	2.186	-5.201	-4.764	2.710	-1.563	-1.585	-0.019
6	A	9	LYS	1	0.932	0.977	4.279	-0.210	0.010	-0.001	-0.029	-0.190	0.000
7	A	10	THR	0	-0.016	-0.042	2.491	-0.278	1.901	0.479	-1.134	-1.525	0.003
8	A	11	PHE	0	-0.003	-0.007	4.901	0.747	0.825	-0.001	-0.004	-0.073	0.000
9	A	12	ARG	1	0.954	0.987	4.417	-1.148	-1.095	-0.001	-0.008	-0.044	0.000
10	A	13	THR	0	0.034	0.016	9.030	0.143	0.143	0.000	0.000	0.000	0.000
11	A	14	LYS	1	0.938	0.975	12.313	0.062	0.062	0.000	0.000	0.000	0.000
12	A	15	SER	0	-0.040	-0.028	14.695	0.027	0.027	0.000	0.000	0.000	0.000
13	A	16	GLY	0	-0.004	-0.003	11.312	0.022	0.022	0.000	0.000	0.000	0.000
14	A	17	LYS	1	0.836	0.915	9.582	0.207	0.207	0.000	0.000	0.000	0.000
15	A	18	GLU	-1	-0.823	-0.860	1.647	-28.000	-33.538	17.043	-7.361	-4.144	-0.076
16	A	19	ILE	0	-0.016	0.004	5.593	0.239	0.239	0.000	0.000	0.000	0.000
17	A	20	SER	0	0.039	0.009	6.052	-0.518	-0.518	0.000	0.000	0.000	0.000
18	A	21	ILE	0	-0.001	-0.010	8.403	0.113	0.113	0.000	0.000	0.000	0.000
19	A	22	ALA	0	0.017	0.017	11.285	0.012	0.012	0.000	0.000	0.000	0.000
20	A	23	LEU	0	-0.041	-0.013	14.112	0.026	0.026	0.000	0.000	0.000	0.000
21	A	24	GLY	0	0.023	-0.003	17.682	0.008	0.008	0.000	0.000	0.000	0.000
22	A	25	THR	0	-0.018	-0.017	19.910	0.007	0.007	0.000	0.000	0.000	0.000
23	A	26	GLY	0	0.011	0.024	23.276	0.007	0.007	0.000	0.000	0.000	0.000
24	A	27	THR	0	-0.044	-0.021	25.213	0.003	0.003	0.000	0.000	0.000	0.000
25	A	28	LYS	1	0.864	0.938	28.240	0.057	0.057	0.000	0.000	0.000	0.000
26	A	29	TRP	0	0.005	0.003	31.219	0.003	0.003	0.000	0.000	0.000	0.000
27	A	30	LYS	1	0.919	0.976	33.280	0.044	0.044	0.000	0.000	0.000	0.000
28	A	31	GLN	0	0.018	0.018	37.002	0.001	0.001	0.000	0.000	0.000	0.000
29	A	32	ALA	0	-0.003	0.000	40.612	0.002	0.002	0.000	0.000	0.000	0.000
30	A	33	GLN	0	0.012	-0.025	34.598	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	34	THR	0	0.012	0.008	37.023	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	35	ILE	0	-0.001	0.015	38.481	0.000	0.000	0.000	0.000	0.000	0.000
33	A	36	ASN	0	-0.038	-0.039	34.580	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	37	ASP	-1	-0.933	-0.955	34.873	-0.046	-0.046	0.000	0.000	0.000	0.000
35	A	38	VAL	0	0.020	0.008	32.028	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	39	SER	0	0.034	0.012	31.661	0.001	0.001	0.000	0.000	0.000	0.000
37	A	40	THR	0	0.041	0.002	31.718	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	41	GLU	-1	-0.921	-0.943	31.179	-0.074	-0.074	0.000	0.000	0.000	0.000
39	A	42	LEU	0	-0.022	-0.006	25.645	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	43	VAL	0	0.002	-0.008	27.097	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	44	ASP	-1	-0.885	-0.942	27.263	-0.082	-0.082	0.000	0.000	0.000	0.000
42	A	45	ASN	0	-0.033	-0.016	23.982	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	46	ILE	0	-0.004	-0.012	21.715	-0.013	-0.013	0.000	0.000	0.000	0.000
44	A	47	LEU	0	0.006	0.006	22.611	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	48	LEU	0	-0.038	-0.002	23.913	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	49	GLY	0	0.041	0.006	20.843	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	50	LEU	0	0.002	0.005	18.323	-0.023	-0.023	0.000	0.000	0.000	0.000
48	A	51	LYS	1	0.938	0.973	19.872	0.098	0.098	0.000	0.000	0.000	0.000
49	A	52	LEU	0	-0.101	-0.061	20.545	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	53	GLY	0	0.011	0.016	16.935	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	54	PHE	0	-0.021	-0.002	15.070	-0.048	-0.048	0.000	0.000	0.000	0.000
52	A	55	ARG	1	0.873	0.927	12.530	0.306	0.306	0.000	0.000	0.000	0.000
53	A	56	HIS	0	0.000	0.029	10.629	0.027	0.027	0.000	0.000	0.000	0.000
54	A	57	ILE	0	0.005	0.012	14.088	0.019	0.019	0.000	0.000	0.000	0.000
55	A	58	ASP	-1	-0.785	-0.878	16.541	-0.154	-0.154	0.000	0.000	0.000	0.000
56	A	59	THR	0	-0.008	-0.024	18.374	0.014	0.014	0.000	0.000	0.000	0.000
57	A	60	ALA	0	0.016	0.003	21.542	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	61	GLU	-1	-0.744	-0.828	24.262	-0.030	-0.030	0.000	0.000	0.000	0.000
59	A	62	ALA	0	-0.026	-0.033	27.453	0.001	0.001	0.000	0.000	0.000	0.000
60	A	63	TYR	0	0.008	0.020	22.059	0.000	0.000	0.000	0.000	0.000	0.000
61	A	64	ASN	0	-0.048	-0.031	27.919	0.003	0.003	0.000	0.000	0.000	0.000
62	A	65	THR	0	0.044	0.000	25.315	0.002	0.002	0.000	0.000	0.000	0.000
63	A	66	GLN	0	0.045	0.038	25.150	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	67	LYS	1	0.968	0.994	26.858	0.042	0.042	0.000	0.000	0.000	0.000
65	A	68	GLU	-1	-0.767	-0.884	27.867	-0.066	-0.066	0.000	0.000	0.000	0.000
66	A	69	VAL	0	0.020	0.008	22.027	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	70	GLY	0	0.028	0.021	24.964	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	71	GLU	-1	-0.992	-1.004	26.843	-0.054	-0.054	0.000	0.000	0.000	0.000
69	A	72	ALA	0	-0.008	-0.007	24.539	0.001	0.001	0.000	0.000	0.000	0.000
70	A	73	LEU	0	-0.031	-0.024	20.653	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	74	LYS	1	0.890	0.961	24.386	0.054	0.054	0.000	0.000	0.000	0.000
72	A	75	ARG	1	0.938	0.962	27.827	0.072	0.072	0.000	0.000	0.000	0.000
73	A	76	THR	0	-0.040	0.001	22.424	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	77	ASP	-1	-0.864	-0.925	25.108	-0.078	-0.078	0.000	0.000	0.000	0.000
75	A	78	VAL	0	-0.134	-0.063	18.229	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	79	PRO	0	0.063	0.031	19.568	0.006	0.006	0.000	0.000	0.000	0.000
77	A	80	ARG	1	0.898	0.938	17.411	0.091	0.091	0.000	0.000	0.000	0.000
78	A	81	GLU	-1	-0.892	-0.958	17.680	-0.091	-0.091	0.000	0.000	0.000	0.000
79	A	82	ASP	-1	-0.865	-0.912	14.928	-0.222	-0.222	0.000	0.000	0.000	0.000
80	A	83	ILE	0	-0.051	-0.025	14.413	-0.069	-0.069	0.000	0.000	0.000	0.000
81	A	84	TRP	0	-0.040	-0.024	11.134	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	85	VAL	0	-0.009	-0.014	14.271	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	86	THR	0	0.051	0.010	14.710	0.018	0.018	0.000	0.000	0.000	0.000
84	A	87	THR	0	-0.009	-0.028	17.474	0.000	0.000	0.000	0.000	0.000	0.000
85	A	88	LYS	1	0.801	0.876	19.315	0.122	0.122	0.000	0.000	0.000	0.000
86	A	89	TYR	0	0.066	0.039	22.953	0.002	0.002	0.000	0.000	0.000	0.000
87	A	90	SER	0	-0.027	-0.021	26.218	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	91	PRO	0	0.019	0.010	27.828	0.003	0.003	0.000	0.000	0.000	0.000
89	A	92	GLY	0	0.072	0.019	30.861	0.003	0.003	0.000	0.000	0.000	0.000
90	A	93	TRP	0	-0.034	-0.017	25.753	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	94	GLY	0	0.026	0.012	31.648	0.000	0.000	0.000	0.000	0.000	0.000
92	A	95	SER	0	-0.042	-0.014	34.629	0.002	0.002	0.000	0.000	0.000	0.000
93	A	96	ILE	0	-0.006	0.000	36.240	0.003	0.003	0.000	0.000	0.000	0.000
94	A	97	LYS	1	0.805	0.914	36.391	0.010	0.010	0.000	0.000	0.000	0.000
95	A	98	ALA	0	0.003	0.013	32.989	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	99	TYR	0	-0.003	-0.011	33.501	0.001	0.001	0.000	0.000	0.000	0.000
97	A	100	SER	0	-0.012	-0.024	31.892	0.001	0.001	0.000	0.000	0.000	0.000
98	A	101	LYS	1	0.945	0.959	34.243	0.009	0.009	0.000	0.000	0.000	0.000
99	A	102	SER	0	0.032	0.017	33.452	0.002	0.002	0.000	0.000	0.000	0.000
100	A	103	PRO	0	0.015	0.006	28.019	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	104	SER	0	0.045	0.026	28.858	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	105	ASP	-1	-0.851	-0.906	30.507	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	106	SER	0	-0.083	-0.058	28.191	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	107	ILE	0	0.012	0.002	25.082	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	108	ASP	-1	-0.856	-0.928	27.373	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	109	LYS	1	0.797	0.903	30.067	0.032	0.032	0.000	0.000	0.000	0.000
107	A	110	ALA	0	-0.025	-0.010	25.084	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	111	LEU	0	0.002	0.002	24.489	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	112	ALA	0	-0.018	-0.002	27.187	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	113	GLN	0	-0.101	-0.060	28.911	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	114	LEU	0	0.015	-0.004	22.781	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	115	GLY	0	-0.058	-0.017	26.173	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	116	VAL	0	-0.055	-0.015	22.601	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	117	ASP	-1	-0.893	-0.953	24.608	-0.013	-0.013	0.000	0.000	0.000	0.000
115	A	118	TYR	0	0.019	-0.008	17.422	0.017	0.017	0.000	0.000	0.000	0.000
116	A	119	VAL	0	0.004	0.004	19.871	-0.018	-0.018	0.000	0.000	0.000	0.000
117	A	120	ASP	-1	-0.765	-0.878	14.321	-0.120	-0.120	0.000	0.000	0.000	0.000
118	A	121	LEU	0	0.022	0.015	13.316	0.029	0.029	0.000	0.000	0.000	0.000
119	A	122	PHE	0	0.015	0.004	16.489	-0.014	-0.014	0.000	0.000	0.000	0.000
120	A	123	LEU	0	-0.022	-0.007	16.356	0.016	0.016	0.000	0.000	0.000	0.000
121	A	124	ILE	0	0.036	0.014	20.413	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	125	HIS	0	-0.018	-0.024	22.545	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	126	SER	0	0.006	-0.001	24.199	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	127	PRO	0	0.043	0.027	24.420	0.006	0.006	0.000	0.000	0.000	0.000
125	A	128	PHE	0	-0.047	-0.023	26.596	0.005	0.005	0.000	0.000	0.000	0.000
126	A	129	PHE	0	-0.033	-0.005	27.741	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	130	THR	0	0.014	0.007	32.613	0.003	0.003	0.000	0.000	0.000	0.000
128	A	131	THR	0	0.024	-0.008	34.880	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	132	GLU	-1	-0.784	-0.875	36.417	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	133	GLN	0	-0.087	-0.050	35.124	0.001	0.001	0.000	0.000	0.000	0.000
131	A	134	THR	0	0.035	-0.003	31.709	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	135	HIS	0	-0.081	-0.035	34.652	0.003	0.003	0.000	0.000	0.000	0.000
133	A	136	GLY	0	-0.009	-0.006	37.303	0.002	0.002	0.000	0.000	0.000	0.000
134	A	137	TYR	0	0.005	0.005	31.667	0.001	0.001	0.000	0.000	0.000	0.000
135	A	138	THR	0	0.054	0.022	32.078	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	139	LEU	0	0.015	-0.003	25.018	0.000	0.000	0.000	0.000	0.000	0.000
137	A	140	GLU	-1	-0.845	-0.933	27.276	0.018	0.018	0.000	0.000	0.000	0.000
138	A	141	GLN	0	0.076	0.046	28.158	0.001	0.001	0.000	0.000	0.000	0.000
139	A	142	ALA	0	-0.019	-0.011	27.869	0.001	0.001	0.000	0.000	0.000	0.000
140	A	143	TRP	0	-0.040	-0.022	18.677	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	144	GLU	-1	-0.902	-0.953	24.975	0.045	0.045	0.000	0.000	0.000	0.000
142	A	145	ALA	0	-0.006	-0.002	27.395	0.004	0.004	0.000	0.000	0.000	0.000
143	A	146	LEU	0	-0.036	-0.026	21.491	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	147	VAL	0	-0.006	-0.003	22.592	0.007	0.007	0.000	0.000	0.000	0.000
145	A	148	GLU	-1	-0.940	-0.970	24.047	0.062	0.062	0.000	0.000	0.000	0.000
146	A	149	ALA	0	-0.026	-0.007	24.470	0.001	0.001	0.000	0.000	0.000	0.000
147	A	150	LYS	1	0.876	0.946	16.746	-0.170	-0.170	0.000	0.000	0.000	0.000
148	A	151	LYS	1	0.927	0.969	22.345	-0.080	-0.080	0.000	0.000	0.000	0.000
149	A	152	ALA	0	-0.031	-0.005	24.678	0.003	0.003	0.000	0.000	0.000	0.000
150	A	153	GLY	0	-0.035	-0.009	22.349	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	154	LYS	1	0.938	0.977	23.118	-0.020	-0.020	0.000	0.000	0.000	0.000
152	A	155	VAL	0	-0.003	0.001	19.255	-0.018	-0.018	0.000	0.000	0.000	0.000
153	A	156	ARG	1	0.750	0.887	12.724	0.054	0.054	0.000	0.000	0.000	0.000
154	A	157	GLU	-1	-0.906	-0.960	12.718	0.284	0.284	0.000	0.000	0.000	0.000
155	A	158	ILE	0	0.018	0.016	16.088	-0.035	-0.035	0.000	0.000	0.000	0.000
156	A	159	GLY	0	0.038	-0.009	16.447	0.021	0.021	0.000	0.000	0.000	0.000
157	A	160	ILE	0	-0.047	-0.008	17.573	0.001	0.001	0.000	0.000	0.000	0.000
158	A	161	SER	0	-0.007	0.003	18.170	-0.017	-0.017	0.000	0.000	0.000	0.000
159	A	162	ASN	0	-0.022	-0.023	20.477	0.006	0.006	0.000	0.000	0.000	0.000
160	A	163	ALA	0	0.011	0.019	19.962	0.008	0.008	0.000	0.000	0.000	0.000
161	A	164	ALA	0	0.056	0.009	20.763	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	165	ILE	0	0.008	-0.008	20.346	0.006	0.006	0.000	0.000	0.000	0.000
163	A	166	PRO	0	0.052	0.019	22.167	0.008	0.008	0.000	0.000	0.000	0.000
164	A	167	HIS	0	0.025	0.020	23.231	0.003	0.003	0.000	0.000	0.000	0.000
165	A	168	LEU	0	0.000	-0.007	17.516	0.006	0.006	0.000	0.000	0.000	0.000
166	A	169	GLU	-1	-0.941	-0.960	21.159	0.029	0.029	0.000	0.000	0.000	0.000
167	A	170	LYS	1	0.896	0.946	23.383	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	171	LEU	0	-0.003	0.007	20.353	0.003	0.003	0.000	0.000	0.000	0.000
169	A	172	PHE	0	-0.014	-0.008	16.941	0.008	0.008	0.000	0.000	0.000	0.000
170	A	173	ALA	0	-0.020	-0.007	21.861	0.009	0.009	0.000	0.000	0.000	0.000
171	A	174	ALA	0	0.002	0.011	25.251	0.001	0.001	0.000	0.000	0.000	0.000
172	A	175	SER	0	-0.054	-0.024	21.579	0.003	0.003	0.000	0.000	0.000	0.000
173	A	176	PRO	0	-0.026	0.004	23.583	0.003	0.003	0.000	0.000	0.000	0.000
174	A	177	SER	0	-0.011	-0.028	22.075	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	178	PRO	0	0.050	-0.006	17.670	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	179	GLU	-1	-0.938	-0.948	17.029	0.226	0.226	0.000	0.000	0.000	0.000
177	A	180	TYR	0	-0.031	-0.029	17.510	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	181	TYR	0	0.032	0.029	16.231	-0.024	-0.024	0.000	0.000	0.000	0.000
179	A	182	PRO	0	-0.027	0.000	16.527	0.009	0.009	0.000	0.000	0.000	0.000
180	A	183	VAL	0	0.002	-0.003	11.434	0.022	0.022	0.000	0.000	0.000	0.000
181	A	184	VAL	0	-0.014	-0.004	11.374	-0.014	-0.014	0.000	0.000	0.000	0.000
182	A	185	ASN	0	-0.004	-0.025	13.490	0.021	0.021	0.000	0.000	0.000	0.000
183	A	186	GLN	0	-0.055	-0.018	15.226	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	187	ILE	0	-0.010	0.001	16.860	0.022	0.022	0.000	0.000	0.000	0.000
185	A	188	GLU	-1	-0.751	-0.854	18.794	-0.097	-0.097	0.000	0.000	0.000	0.000
186	A	189	PHE	0	-0.012	-0.017	16.598	0.001	0.001	0.000	0.000	0.000	0.000
187	A	190	HIS	0	-0.013	-0.026	19.356	-0.010	-0.010	0.000	0.000	0.000	0.000
188	A	191	PRO	0	0.023	0.011	20.671	0.005	0.005	0.000	0.000	0.000	0.000
189	A	192	PHE	0	0.003	0.022	22.383	0.004	0.004	0.000	0.000	0.000	0.000
190	A	193	LEU	0	-0.018	-0.004	23.266	0.010	0.010	0.000	0.000	0.000	0.000
191	A	194	GLN	0	0.005	0.001	19.724	-0.014	-0.014	0.000	0.000	0.000	0.000
192	A	195	ASN	0	-0.042	-0.038	19.038	-0.012	-0.012	0.000	0.000	0.000	0.000
193	A	196	GLN	0	0.063	0.038	20.753	0.009	0.009	0.000	0.000	0.000	0.000
194	A	197	SER	0	0.044	0.023	22.005	0.010	0.010	0.000	0.000	0.000	0.000
195	A	198	LYS	1	0.994	0.974	22.240	0.023	0.023	0.000	0.000	0.000	0.000
196	A	199	ASN	0	-0.048	-0.018	20.344	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	200	ILE	0	0.039	0.030	17.698	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	201	VAL	0	0.065	0.031	13.603	0.002	0.002	0.000	0.000	0.000	0.000
199	A	202	ARG	1	1.013	0.999	13.941	0.060	0.060	0.000	0.000	0.000	0.000
200	A	203	PHE	0	0.011	0.013	14.439	0.003	0.003	0.000	0.000	0.000	0.000
201	A	204	CYS	0	-0.049	-0.027	13.006	0.027	0.027	0.000	0.000	0.000	0.000
202	A	205	GLN	0	-0.032	-0.016	9.777	0.032	0.032	0.000	0.000	0.000	0.000
203	A	206	GLU	-1	-0.955	-0.974	10.139	-0.058	-0.058	0.000	0.000	0.000	0.000
204	A	207	HIS	1	0.832	0.927	12.623	0.009	0.009	0.000	0.000	0.000	0.000
205	A	208	GLY	0	0.015	0.021	9.320	0.051	0.051	0.000	0.000	0.000	0.000
206	A	209	ILE	0	-0.071	-0.026	10.313	0.069	0.069	0.000	0.000	0.000	0.000
207	A	210	LEU	0	-0.017	-0.007	7.006	-0.052	-0.052	0.000	0.000	0.000	0.000
208	A	211	VAL	0	0.026	0.013	9.646	0.026	0.026	0.000	0.000	0.000	0.000
209	A	212	GLU	-1	-0.829	-0.930	11.418	-0.291	-0.291	0.000	0.000	0.000	0.000
210	A	213	ALA	0	-0.008	-0.003	13.397	0.032	0.032	0.000	0.000	0.000	0.000
211	A	214	PHE	0	-0.006	-0.006	16.072	-0.011	-0.011	0.000	0.000	0.000	0.000
212	A	215	SER	0	-0.014	-0.026	19.041	0.007	0.007	0.000	0.000	0.000	0.000
213	A	216	PRO	0	0.059	0.039	17.216	0.010	0.010	0.000	0.000	0.000	0.000
214	A	217	LEU	0	-0.036	-0.029	19.503	0.004	0.004	0.000	0.000	0.000	0.000
215	A	218	ALA	0	0.043	0.027	22.332	0.008	0.008	0.000	0.000	0.000	0.000
216	A	219	PRO	0	-0.053	-0.040	23.513	0.007	0.007	0.000	0.000	0.000	0.000
217	A	220	LEU	0	-0.024	-0.012	24.036	0.004	0.004	0.000	0.000	0.000	0.000
218	A	221	ALA	0	-0.032	-0.006	27.028	0.004	0.004	0.000	0.000	0.000	0.000
219	A	222	ARG	1	0.880	0.959	28.729	0.074	0.074	0.000	0.000	0.000	0.000
220	A	223	VAL	0	0.029	0.025	31.027	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	224	GLU	-1	-0.959	-0.976	34.204	-0.053	-0.053	0.000	0.000	0.000	0.000
222	A	225	THR	0	-0.001	0.000	31.685	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	226	ASN	0	0.025	0.004	30.359	0.000	0.000	0.000	0.000	0.000	0.000
224	A	227	ALA	0	0.039	0.007	31.495	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	228	LEU	0	0.013	0.011	24.451	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	229	ALA	0	0.026	0.012	27.648	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	230	GLU	-1	-0.919	-0.962	29.363	-0.061	-0.061	0.000	0.000	0.000	0.000
228	A	231	THR	0	-0.058	-0.038	25.073	0.001	0.001	0.000	0.000	0.000	0.000
229	A	232	LEU	0	-0.026	-0.023	22.806	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	233	LYS	1	0.915	0.955	25.689	0.064	0.064	0.000	0.000	0.000	0.000
231	A	234	ARG	1	0.906	0.957	28.141	0.072	0.072	0.000	0.000	0.000	0.000
232	A	235	LEU	0	-0.002	0.010	22.000	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	236	ALA	0	0.011	0.007	23.912	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	237	GLU	-1	-0.857	-0.925	24.923	-0.073	-0.073	0.000	0.000	0.000	0.000
235	A	238	LYS	1	0.787	0.906	23.566	0.098	0.098	0.000	0.000	0.000	0.000
236	A	239	TYR	0	-0.070	-0.074	21.057	0.002	0.002	0.000	0.000	0.000	0.000
237	A	240	LYS	1	0.901	0.963	22.887	0.075	0.075	0.000	0.000	0.000	0.000
238	A	241	LYS	1	0.780	0.879	18.391	0.154	0.154	0.000	0.000	0.000	0.000
239	A	242	THR	0	0.014	-0.001	22.592	0.007	0.007	0.000	0.000	0.000	0.000
240	A	243	GLU	-1	-0.817	-0.931	22.562	-0.099	-0.099	0.000	0.000	0.000	0.000
241	A	244	ALA	0	-0.055	-0.029	21.466	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	245	GLN	0	0.019	0.007	18.526	0.001	0.001	0.000	0.000	0.000	0.000
243	A	246	VAL	0	0.035	0.032	17.680	-0.013	-0.013	0.000	0.000	0.000	0.000
244	A	247	LEU	0	0.014	0.008	18.130	-0.007	-0.007	0.000	0.000	0.000	0.000
245	A	248	LEU	0	-0.027	-0.009	15.055	-0.009	-0.009	0.000	0.000	0.000	0.000
246	A	249	ARG	1	0.891	0.951	11.110	0.173	0.173	0.000	0.000	0.000	0.000
247	A	250	TYR	0	0.004	-0.035	13.445	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	251	THR	0	-0.085	-0.059	13.065	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	252	LEU	0	0.039	0.014	8.105	-0.023	-0.023	0.000	0.000	0.000	0.000
250	A	253	GLN	0	0.048	0.041	9.356	0.028	0.028	0.000	0.000	0.000	0.000
251	A	254	ARG	1	0.841	0.949	11.505	0.154	0.154	0.000	0.000	0.000	0.000
252	A	255	GLY	0	0.027	0.017	8.259	-0.039	-0.039	0.000	0.000	0.000	0.000
253	A	256	ILE	0	-0.067	-0.028	8.730	-0.022	-0.022	0.000	0.000	0.000	0.000
254	A	257	LEU	0	0.030	0.014	7.874	0.010	0.010	0.000	0.000	0.000	0.000
255	A	258	PRO	0	-0.010	-0.004	10.205	0.042	0.042	0.000	0.000	0.000	0.000
256	A	259	VAL	0	0.026	0.019	13.426	-0.036	-0.036	0.000	0.000	0.000	0.000
257	A	260	THR	0	-0.034	-0.020	16.032	0.034	0.034	0.000	0.000	0.000	0.000
258	A	261	THR	0	-0.008	0.007	18.470	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	262	SER	0	-0.049	-0.028	20.608	0.014	0.014	0.000	0.000	0.000	0.000
260	A	263	SER	0	0.047	0.025	23.141	0.001	0.001	0.000	0.000	0.000	0.000
261	A	264	LYS	1	0.966	0.983	26.073	0.090	0.090	0.000	0.000	0.000	0.000
262	A	265	GLU	-1	-0.817	-0.917	25.320	-0.115	-0.115	0.000	0.000	0.000	0.000
263	A	266	SER	0	-0.012	-0.013	24.389	-0.010	-0.010	0.000	0.000	0.000	0.000
264	A	267	ARG	1	0.984	0.986	23.574	0.109	0.109	0.000	0.000	0.000	0.000
265	A	268	LEU	0	0.003	0.009	20.763	-0.014	-0.014	0.000	0.000	0.000	0.000
266	A	269	LYS	1	0.972	0.985	19.428	0.114	0.114	0.000	0.000	0.000	0.000
267	A	270	GLU	-1	-0.923	-0.973	19.198	-0.136	-0.136	0.000	0.000	0.000	0.000
268	A	271	SER	0	-0.016	-0.017	17.179	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	272	LEU	0	0.029	0.027	14.323	-0.027	-0.027	0.000	0.000	0.000	0.000
270	A	273	ASN	0	-0.058	-0.012	14.353	-0.038	-0.038	0.000	0.000	0.000	0.000
271	A	274	LEU	0	-0.004	-0.012	12.816	0.029	0.029	0.000	0.000	0.000	0.000
272	A	275	PHE	0	-0.011	-0.015	8.461	-0.006	-0.006	0.000	0.000	0.000	0.000
273	A	276	ASP	-1	-0.829	-0.877	12.834	-0.164	-0.164	0.000	0.000	0.000	0.000
274	A	277	PHE	0	-0.038	-0.024	15.307	0.017	0.017	0.000	0.000	0.000	0.000
275	A	278	GLU	-1	-0.979	-0.985	14.203	-0.177	-0.177	0.000	0.000	0.000	0.000
276	A	279	LEU	0	-0.056	-0.018	15.840	0.011	0.011	0.000	0.000	0.000	0.000
277	A	280	THR	0	0.060	0.017	16.899	-0.007	-0.007	0.000	0.000	0.000	0.000
278	A	281	ASP	-1	-0.826	-0.929	17.303	-0.165	-0.165	0.000	0.000	0.000	0.000
279	A	282	GLU	-1	-0.957	-0.964	19.456	-0.079	-0.079	0.000	0.000	0.000	0.000
280	A	283	GLU	-1	-0.724	-0.833	20.854	-0.108	-0.108	0.000	0.000	0.000	0.000
281	A	284	VAL	0	-0.005	0.004	16.311	0.001	0.001	0.000	0.000	0.000	0.000
282	A	285	ASN	0	-0.048	-0.054	19.525	0.006	0.006	0.000	0.000	0.000	0.000
283	A	286	GLU	-1	-0.842	-0.897	22.198	-0.078	-0.078	0.000	0.000	0.000	0.000
284	A	287	ILE	0	-0.029	-0.017	20.397	0.005	0.005	0.000	0.000	0.000	0.000
285	A	288	ASN	0	0.032	0.016	18.723	0.000	0.000	0.000	0.000	0.000	0.000
286	A	289	LYS	1	0.976	1.001	22.536	0.074	0.074	0.000	0.000	0.000	0.000
287	A	290	ILE	0	-0.024	-0.011	26.181	0.006	0.006	0.000	0.000	0.000	0.000
288	A	291	GLY	0	-0.003	0.003	24.775	0.004	0.004	0.000	0.000	0.000	0.000
289	A	292	ASP	-1	-0.878	-0.952	24.060	-0.088	-0.088	0.000	0.000	0.000	0.000
290	A	293	ALA	0	-0.103	-0.043	26.580	0.006	0.006	0.000	0.000	0.000	0.000
291	A	294	ASN	0	-0.135	-0.078	29.156	0.008	0.008	0.000	0.000	0.000	0.000
292	A	295	PRO	0	0.023	0.025	28.349	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	296	TYR	0	-0.028	-0.031	27.820	0.003	0.003	0.000	0.000	0.000	0.000
294	A	297	ARG	1	0.877	0.950	25.618	0.056	0.056	0.000	0.000	0.000	0.000
295	A	298	ALA	0	0.005	-0.002	27.030	0.005	0.005	0.000	0.000	0.000	0.000
296	A	299	PHE	0	-0.022	-0.011	25.667	0.002	0.002	0.000	0.000	0.000	0.000
297	A	300	PHE	0	-0.021	-0.020	25.835	0.001	0.001	0.000	0.000	0.000	0.000
298	A	301	HIS	0	0.017	-0.007	29.745	0.003	0.003	0.000	0.000	0.000	0.000
299	A	302	GLU	-1	-0.900	-0.949	31.733	-0.034	-0.034	0.000	0.000	0.000	0.000
300	A	303	GLN	0	-0.029	-0.017	29.889	0.000	0.000	0.000	0.000	0.000	0.000
301	A	304	PHE	0	-0.020	-0.028	24.193	0.001	0.001	0.000	0.000	0.000	0.000
302	A	305	LYS	1	0.934	1.001	29.251	0.030	0.030	0.000	0.000	0.000	0.000
303	A	306	ASP	-1	-0.896	-0.942	32.114	-0.026	-0.026	0.000	0.000	0.000	0.000
304	A	307	LEU	0	-0.091	-0.051	26.576	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:SER)