FMO DATABASE

FMODB ID: 72RRK

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	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	304
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4670422.321835
FMO2-HF: Nuclear repulsion	4552821.973087
FMO2-HF: Total energy	-117600.348748
FMO2-MP2: Total energy	-117953.787114

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.
-41.9	-44.166	33.54	-16.683	-14.589	-0.032

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 : -0.003 / q_NPA : -0.027

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	-0.032	0.010	2.074	-8.180	-5.154	5.316	-4.069	-4.273	0.034
4	A	7	LEU	0	0.008	-0.009	2.376	-6.825	-5.069	1.231	-1.027	-1.960	0.017
5	A	8	PRO	0	-0.001	0.013	1.949	-5.577	-7.465	6.897	-2.722	-2.286	-0.029
6	A	9	LYS	1	0.846	0.950	4.153	-0.026	0.209	-0.001	-0.019	-0.215	0.000
7	A	10	THR	0	0.002	-0.021	2.210	-1.054	1.580	1.434	-1.846	-2.222	0.005
8	A	11	PHE	0	-0.011	-0.028	4.736	0.379	0.476	-0.001	-0.007	-0.089	0.000
9	A	12	ARG	1	0.872	0.925	3.985	0.904	0.998	-0.001	-0.012	-0.080	0.000
10	A	13	THR	0	0.023	0.026	9.036	0.135	0.135	0.000	0.000	0.000	0.000
11	A	14	LYS	1	0.840	0.916	12.429	0.049	0.049	0.000	0.000	0.000	0.000
12	A	15	SER	0	-0.050	-0.044	14.732	0.012	0.012	0.000	0.000	0.000	0.000
13	A	16	GLY	0	0.004	0.006	11.335	0.006	0.006	0.000	0.000	0.000	0.000
14	A	17	LYS	1	0.802	0.885	9.707	0.119	0.119	0.000	0.000	0.000	0.000
15	A	18	GLU	-1	-0.792	-0.842	1.616	-21.948	-30.168	18.665	-6.981	-3.464	-0.059
16	A	19	ILE	0	-0.021	0.005	5.402	0.285	0.285	0.000	0.000	0.000	0.000
17	A	20	SER	0	0.032	0.003	6.062	-0.285	-0.285	0.000	0.000	0.000	0.000
18	A	21	ILE	0	-0.011	-0.008	8.574	0.068	0.068	0.000	0.000	0.000	0.000
19	A	22	ALA	0	0.024	0.024	11.748	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	23	LEU	0	-0.046	-0.018	14.412	0.017	0.017	0.000	0.000	0.000	0.000
21	A	24	GLY	0	0.029	0.008	17.990	0.004	0.004	0.000	0.000	0.000	0.000
22	A	25	THR	0	-0.033	-0.049	20.031	0.001	0.001	0.000	0.000	0.000	0.000
23	A	26	GLY	0	0.015	0.017	23.376	0.003	0.003	0.000	0.000	0.000	0.000
24	A	27	THR	0	-0.041	-0.026	25.332	0.002	0.002	0.000	0.000	0.000	0.000
25	A	28	LYS	1	0.789	0.887	28.500	0.023	0.023	0.000	0.000	0.000	0.000
26	A	29	TRP	0	0.020	0.004	31.512	0.002	0.002	0.000	0.000	0.000	0.000
27	A	30	LYS	1	0.881	0.947	34.513	0.012	0.012	0.000	0.000	0.000	0.000
28	A	31	GLN	0	0.007	0.014	37.352	0.000	0.000	0.000	0.000	0.000	0.000
29	A	32	ALA	0	0.008	0.002	40.077	0.001	0.001	0.000	0.000	0.000	0.000
30	A	33	GLN	0	0.021	-0.019	33.893	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	34	THR	0	-0.011	0.001	37.201	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	35	ILE	0	0.016	0.028	38.715	0.000	0.000	0.000	0.000	0.000	0.000
33	A	36	ASN	0	-0.004	-0.023	34.108	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	37	ASP	-1	-0.902	-0.954	34.490	-0.019	-0.019	0.000	0.000	0.000	0.000
35	A	38	VAL	0	0.010	0.017	32.018	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	39	SER	0	0.058	0.028	31.820	0.000	0.000	0.000	0.000	0.000	0.000
37	A	40	THR	0	0.025	-0.007	31.689	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	41	GLU	-1	-0.925	-0.949	31.059	-0.036	-0.036	0.000	0.000	0.000	0.000
39	A	42	LEU	0	-0.010	0.004	25.611	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	43	VAL	0	-0.012	-0.010	27.045	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	44	ASP	-1	-0.773	-0.877	27.145	-0.045	-0.045	0.000	0.000	0.000	0.000
42	A	45	ASN	0	-0.045	-0.030	24.393	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	46	ILE	0	0.004	-0.004	21.725	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	47	LEU	0	0.000	0.012	22.460	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	48	LEU	0	-0.052	-0.014	23.993	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	49	GLY	0	0.040	0.004	20.751	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	50	LEU	0	-0.012	0.000	18.618	-0.016	-0.016	0.000	0.000	0.000	0.000
48	A	51	LYS	1	0.927	0.977	20.097	0.058	0.058	0.000	0.000	0.000	0.000
49	A	52	LEU	0	-0.094	-0.045	20.483	0.000	0.000	0.000	0.000	0.000	0.000
50	A	53	GLY	0	0.027	0.012	16.813	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	54	PHE	0	-0.035	-0.007	15.027	-0.032	-0.032	0.000	0.000	0.000	0.000
52	A	55	ARG	1	0.863	0.917	12.336	0.199	0.199	0.000	0.000	0.000	0.000
53	A	56	HIS	0	-0.010	0.004	10.956	-0.018	-0.018	0.000	0.000	0.000	0.000
54	A	57	ILE	0	0.006	0.019	13.945	0.016	0.016	0.000	0.000	0.000	0.000
55	A	58	ASP	-1	-0.764	-0.861	16.889	-0.039	-0.039	0.000	0.000	0.000	0.000
56	A	59	THR	0	-0.008	-0.010	18.553	0.004	0.004	0.000	0.000	0.000	0.000
57	A	60	ALA	0	0.037	0.017	21.733	0.003	0.003	0.000	0.000	0.000	0.000
58	A	61	GLU	-1	-0.737	-0.810	24.455	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	62	ALA	0	-0.017	-0.025	27.682	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	63	TYR	0	-0.054	0.003	21.154	0.003	0.003	0.000	0.000	0.000	0.000
61	A	64	ASN	0	-0.009	-0.012	27.959	0.000	0.000	0.000	0.000	0.000	0.000
62	A	65	THR	0	0.057	0.031	26.491	0.000	0.000	0.000	0.000	0.000	0.000
63	A	66	GLN	0	0.041	0.025	25.762	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	67	LYS	1	0.883	0.941	26.796	0.018	0.018	0.000	0.000	0.000	0.000
65	A	68	GLU	-1	-0.743	-0.864	27.794	-0.029	-0.029	0.000	0.000	0.000	0.000
66	A	69	VAL	0	0.022	0.013	21.859	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	70	GLY	0	0.025	0.021	24.762	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	71	GLU	-1	-0.895	-0.950	26.794	-0.026	-0.026	0.000	0.000	0.000	0.000
69	A	72	ALA	0	-0.010	-0.004	24.508	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	73	LEU	0	-0.020	-0.026	20.486	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	74	LYS	1	0.827	0.931	24.457	0.030	0.030	0.000	0.000	0.000	0.000
72	A	75	ARG	1	0.781	0.883	27.357	0.043	0.043	0.000	0.000	0.000	0.000
73	A	76	THR	0	-0.002	0.007	22.449	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	77	ASP	-1	-0.890	-0.938	24.811	-0.057	-0.057	0.000	0.000	0.000	0.000
75	A	78	VAL	0	-0.102	-0.042	18.294	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	79	PRO	0	0.041	0.009	19.803	0.004	0.004	0.000	0.000	0.000	0.000
77	A	80	ARG	1	0.865	0.919	17.413	0.045	0.045	0.000	0.000	0.000	0.000
78	A	81	GLU	-1	-0.815	-0.928	18.078	-0.051	-0.051	0.000	0.000	0.000	0.000
79	A	82	ASP	-1	-0.831	-0.871	15.245	-0.204	-0.204	0.000	0.000	0.000	0.000
80	A	83	ILE	0	-0.042	-0.019	14.726	-0.045	-0.045	0.000	0.000	0.000	0.000
81	A	84	TRP	0	0.008	0.001	11.610	0.003	0.003	0.000	0.000	0.000	0.000
82	A	85	VAL	0	-0.015	-0.015	14.051	0.003	0.003	0.000	0.000	0.000	0.000
83	A	86	THR	0	0.034	0.016	14.977	0.014	0.014	0.000	0.000	0.000	0.000
84	A	87	THR	0	-0.003	-0.014	17.541	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	88	LYS	1	0.806	0.879	19.398	0.038	0.038	0.000	0.000	0.000	0.000
86	A	89	TYR	0	0.055	0.039	23.202	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	90	SER	0	-0.037	-0.029	26.479	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	91	PRO	0	0.007	0.003	27.711	0.000	0.000	0.000	0.000	0.000	0.000
89	A	92	GLY	0	0.058	0.008	30.678	0.001	0.001	0.000	0.000	0.000	0.000
90	A	93	TRP	0	-0.055	-0.036	25.470	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	94	GLY	0	0.005	0.007	31.292	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	95	SER	0	-0.037	-0.020	34.193	0.000	0.000	0.000	0.000	0.000	0.000
93	A	96	ILE	0	-0.023	0.004	35.585	0.001	0.001	0.000	0.000	0.000	0.000
94	A	97	LYS	1	0.833	0.913	35.929	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	98	ALA	0	-0.013	0.004	33.197	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	99	TYR	0	-0.011	0.000	33.658	0.000	0.000	0.000	0.000	0.000	0.000
97	A	100	SER	0	-0.026	-0.044	31.994	0.000	0.000	0.000	0.000	0.000	0.000
98	A	101	LYS	1	0.872	0.922	34.170	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	102	SER	0	0.047	0.005	32.847	0.002	0.002	0.000	0.000	0.000	0.000
100	A	103	PRO	0	0.026	0.010	27.445	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	104	SER	0	0.044	0.012	28.615	0.000	0.000	0.000	0.000	0.000	0.000
102	A	105	ASP	-1	-0.891	-0.901	30.238	0.011	0.011	0.000	0.000	0.000	0.000
103	A	106	SER	0	-0.053	-0.049	28.436	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	107	ILE	0	0.012	0.012	24.824	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	108	ASP	-1	-0.764	-0.869	27.109	0.014	0.014	0.000	0.000	0.000	0.000
106	A	109	LYS	1	0.793	0.895	29.782	0.001	0.001	0.000	0.000	0.000	0.000
107	A	110	ALA	0	-0.019	-0.007	25.193	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	111	LEU	0	-0.008	0.007	24.231	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	112	ALA	0	0.000	0.008	27.171	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	113	GLN	0	-0.098	-0.056	28.999	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	114	LEU	0	0.023	-0.006	22.936	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	115	GLY	0	-0.037	-0.008	26.715	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	116	VAL	0	-0.053	-0.029	23.156	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	117	ASP	-1	-0.798	-0.890	23.689	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	118	TYR	0	-0.057	-0.043	16.701	0.009	0.009	0.000	0.000	0.000	0.000
116	A	119	VAL	0	0.010	0.011	19.631	-0.014	-0.014	0.000	0.000	0.000	0.000
117	A	120	ASP	-1	-0.733	-0.861	14.204	-0.058	-0.058	0.000	0.000	0.000	0.000
118	A	121	LEU	0	-0.007	0.001	13.406	0.029	0.029	0.000	0.000	0.000	0.000
119	A	122	PHE	0	0.041	0.012	16.508	-0.014	-0.014	0.000	0.000	0.000	0.000
120	A	123	LEU	0	-0.030	-0.007	16.384	0.013	0.013	0.000	0.000	0.000	0.000
121	A	124	ILE	0	0.023	0.012	20.455	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	125	HIS	0	0.036	0.001	22.467	0.001	0.001	0.000	0.000	0.000	0.000
123	A	126	SER	0	0.018	0.008	24.108	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	127	PRO	0	0.015	0.015	23.979	0.004	0.004	0.000	0.000	0.000	0.000
125	A	128	PHE	0	-0.048	-0.022	26.134	0.002	0.002	0.000	0.000	0.000	0.000
126	A	129	PHE	0	-0.046	-0.013	27.298	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	130	THR	0	0.017	-0.003	32.189	0.001	0.001	0.000	0.000	0.000	0.000
128	A	131	THR	0	0.046	0.012	34.853	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	132	GLU	-1	-0.797	-0.887	36.217	0.006	0.006	0.000	0.000	0.000	0.000
130	A	133	GLN	0	-0.060	-0.021	34.659	0.000	0.000	0.000	0.000	0.000	0.000
131	A	134	THR	0	0.057	0.015	31.418	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	135	HIS	0	-0.053	-0.019	34.294	0.001	0.001	0.000	0.000	0.000	0.000
133	A	136	GLY	0	0.004	0.005	36.435	0.001	0.001	0.000	0.000	0.000	0.000
134	A	137	TYR	0	-0.029	-0.006	31.478	0.002	0.002	0.000	0.000	0.000	0.000
135	A	138	THR	0	0.014	-0.022	31.224	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	139	LEU	0	0.004	-0.005	24.672	0.000	0.000	0.000	0.000	0.000	0.000
137	A	140	GLU	-1	-0.768	-0.864	26.721	0.034	0.034	0.000	0.000	0.000	0.000
138	A	141	GLN	0	0.069	0.044	27.684	0.002	0.002	0.000	0.000	0.000	0.000
139	A	142	ALA	0	-0.042	-0.029	27.418	0.001	0.001	0.000	0.000	0.000	0.000
140	A	143	TRP	0	-0.027	-0.015	18.341	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	144	GLU	-1	-0.874	-0.944	24.744	0.052	0.052	0.000	0.000	0.000	0.000
142	A	145	ALA	0	-0.017	-0.009	26.960	0.003	0.003	0.000	0.000	0.000	0.000
143	A	146	LEU	0	-0.015	-0.012	21.135	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	147	VAL	0	-0.023	0.000	22.083	0.008	0.008	0.000	0.000	0.000	0.000
145	A	148	GLU	-1	-0.790	-0.890	23.630	0.076	0.076	0.000	0.000	0.000	0.000
146	A	149	ALA	0	-0.026	-0.011	24.413	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	150	LYS	1	0.835	0.913	15.765	-0.205	-0.205	0.000	0.000	0.000	0.000
148	A	151	LYS	1	0.804	0.890	21.938	-0.077	-0.077	0.000	0.000	0.000	0.000
149	A	152	ALA	0	-0.048	-0.015	24.136	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	153	GLY	0	-0.016	-0.001	22.170	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	154	LYS	1	0.815	0.887	22.448	-0.030	-0.030	0.000	0.000	0.000	0.000
152	A	155	VAL	0	0.010	0.004	19.021	-0.013	-0.013	0.000	0.000	0.000	0.000
153	A	156	ARG	1	0.784	0.899	12.644	0.012	0.012	0.000	0.000	0.000	0.000
154	A	157	GLU	-1	-0.831	-0.915	11.829	0.384	0.384	0.000	0.000	0.000	0.000
155	A	158	ILE	0	0.033	0.020	15.685	-0.032	-0.032	0.000	0.000	0.000	0.000
156	A	159	GLY	0	0.042	-0.005	15.919	0.024	0.024	0.000	0.000	0.000	0.000
157	A	160	ILE	0	-0.054	-0.012	17.363	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	161	SER	0	-0.007	-0.010	18.156	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	162	ASN	0	-0.002	-0.009	20.432	0.000	0.000	0.000	0.000	0.000	0.000
160	A	163	ALA	0	0.016	0.022	19.750	0.001	0.001	0.000	0.000	0.000	0.000
161	A	164	ALA	0	0.049	0.009	20.586	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	165	ILE	0	0.015	0.004	19.951	0.006	0.006	0.000	0.000	0.000	0.000
163	A	166	PRO	0	0.049	0.013	21.863	0.007	0.007	0.000	0.000	0.000	0.000
164	A	167	HIS	0	0.012	0.017	22.916	0.003	0.003	0.000	0.000	0.000	0.000
165	A	168	LEU	0	0.017	0.005	17.034	0.005	0.005	0.000	0.000	0.000	0.000
166	A	169	GLU	-1	-0.959	-0.970	20.627	0.039	0.039	0.000	0.000	0.000	0.000
167	A	170	LYS	1	0.879	0.925	22.921	-0.021	-0.021	0.000	0.000	0.000	0.000
168	A	171	LEU	0	-0.004	0.005	20.000	0.002	0.002	0.000	0.000	0.000	0.000
169	A	172	PHE	0	-0.012	-0.005	16.381	0.007	0.007	0.000	0.000	0.000	0.000
170	A	173	ALA	0	-0.022	-0.010	21.435	0.006	0.006	0.000	0.000	0.000	0.000
171	A	174	ALA	0	-0.018	0.003	24.816	0.000	0.000	0.000	0.000	0.000	0.000
172	A	175	SER	0	-0.015	-0.016	21.170	0.004	0.004	0.000	0.000	0.000	0.000
173	A	176	PRO	0	-0.030	-0.005	23.212	0.003	0.003	0.000	0.000	0.000	0.000
174	A	177	SER	0	-0.023	-0.053	21.586	0.002	0.002	0.000	0.000	0.000	0.000
175	A	178	PRO	0	0.041	-0.007	17.190	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	179	GLU	-1	-0.873	-0.877	16.727	0.199	0.199	0.000	0.000	0.000	0.000
177	A	180	TYR	0	-0.073	-0.065	17.521	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	181	TYR	0	0.034	0.032	16.092	-0.021	-0.021	0.000	0.000	0.000	0.000
179	A	182	PRO	0	-0.049	-0.012	16.332	0.013	0.013	0.000	0.000	0.000	0.000
180	A	183	VAL	0	0.011	0.000	11.217	0.017	0.017	0.000	0.000	0.000	0.000
181	A	184	VAL	0	-0.021	-0.012	11.151	0.008	0.008	0.000	0.000	0.000	0.000
182	A	185	ASN	0	0.001	-0.015	13.358	0.000	0.000	0.000	0.000	0.000	0.000
183	A	186	GLN	0	-0.043	-0.037	15.178	-0.010	-0.010	0.000	0.000	0.000	0.000
184	A	187	ILE	0	-0.020	0.001	16.540	0.004	0.004	0.000	0.000	0.000	0.000
185	A	188	GLU	-1	-0.721	-0.841	18.827	-0.036	-0.036	0.000	0.000	0.000	0.000
186	A	189	PHE	0	-0.006	-0.003	16.397	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	190	HIS	0	-0.001	-0.026	19.275	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	191	PRO	0	0.033	0.014	20.524	0.000	0.000	0.000	0.000	0.000	0.000
189	A	192	PHE	0	-0.018	0.014	22.383	0.000	0.000	0.000	0.000	0.000	0.000
190	A	193	LEU	0	0.004	-0.001	23.103	0.004	0.004	0.000	0.000	0.000	0.000
191	A	194	GLN	0	-0.025	0.002	19.397	-0.009	-0.009	0.000	0.000	0.000	0.000
192	A	195	ASN	0	-0.002	-0.020	18.589	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	196	GLN	0	0.050	0.040	20.130	0.006	0.006	0.000	0.000	0.000	0.000
194	A	197	SER	0	0.033	0.019	21.561	0.006	0.006	0.000	0.000	0.000	0.000
195	A	198	LYS	1	0.998	0.984	21.699	0.010	0.010	0.000	0.000	0.000	0.000
196	A	199	ASN	0	-0.035	-0.028	19.815	0.000	0.000	0.000	0.000	0.000	0.000
197	A	200	ILE	0	-0.002	0.021	17.566	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	201	VAL	0	0.067	0.036	13.262	0.006	0.006	0.000	0.000	0.000	0.000
199	A	202	ARG	1	0.859	0.908	13.476	0.054	0.054	0.000	0.000	0.000	0.000
200	A	203	PHE	0	0.025	0.011	13.910	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	204	CYS	0	-0.054	-0.033	12.597	0.025	0.025	0.000	0.000	0.000	0.000
202	A	205	GLN	0	-0.008	-0.006	9.103	0.032	0.032	0.000	0.000	0.000	0.000
203	A	206	GLU	-1	-0.852	-0.909	9.777	-0.055	-0.055	0.000	0.000	0.000	0.000
204	A	207	HIS	1	0.827	0.923	12.364	-0.011	-0.011	0.000	0.000	0.000	0.000
205	A	208	GLY	0	0.027	0.031	8.720	0.054	0.054	0.000	0.000	0.000	0.000
206	A	209	ILE	0	-0.064	-0.023	9.574	0.103	0.103	0.000	0.000	0.000	0.000
207	A	210	LEU	0	-0.025	-0.008	7.159	-0.071	-0.071	0.000	0.000	0.000	0.000
208	A	211	VAL	0	0.024	0.008	9.477	0.008	0.008	0.000	0.000	0.000	0.000
209	A	212	GLU	-1	-0.788	-0.890	11.254	-0.072	-0.072	0.000	0.000	0.000	0.000
210	A	213	ALA	0	-0.010	-0.003	13.499	0.005	0.005	0.000	0.000	0.000	0.000
211	A	214	PHE	0	-0.007	-0.007	16.219	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	215	SER	0	-0.005	-0.017	19.201	0.001	0.001	0.000	0.000	0.000	0.000
213	A	216	PRO	0	0.050	0.037	17.259	0.002	0.002	0.000	0.000	0.000	0.000
214	A	217	LEU	0	-0.020	-0.021	19.944	0.000	0.000	0.000	0.000	0.000	0.000
215	A	218	ALA	0	0.032	0.024	22.551	0.002	0.002	0.000	0.000	0.000	0.000
216	A	219	PRO	0	-0.043	-0.033	23.648	0.002	0.002	0.000	0.000	0.000	0.000
217	A	220	LEU	0	-0.043	-0.017	24.302	0.001	0.001	0.000	0.000	0.000	0.000
218	A	221	ALA	0	-0.037	-0.016	27.649	0.001	0.001	0.000	0.000	0.000	0.000
219	A	222	ARG	1	0.793	0.905	29.261	0.033	0.033	0.000	0.000	0.000	0.000
220	A	223	VAL	0	0.005	0.008	31.563	0.000	0.000	0.000	0.000	0.000	0.000
221	A	224	GLU	-1	-0.826	-0.901	33.911	-0.027	-0.027	0.000	0.000	0.000	0.000
222	A	225	THR	0	-0.013	-0.006	31.907	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	226	ASN	0	0.014	0.001	30.402	0.000	0.000	0.000	0.000	0.000	0.000
224	A	227	ALA	0	0.061	0.020	31.796	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	228	LEU	0	0.031	0.028	24.323	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	229	ALA	0	0.010	0.001	27.542	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	230	GLU	-1	-0.884	-0.928	29.523	-0.035	-0.035	0.000	0.000	0.000	0.000
228	A	231	THR	0	-0.060	-0.044	24.793	0.000	0.000	0.000	0.000	0.000	0.000
229	A	232	LEU	0	-0.019	-0.019	22.588	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	233	LYS	1	0.872	0.924	25.461	0.036	0.036	0.000	0.000	0.000	0.000
231	A	234	ARG	1	0.834	0.892	28.040	0.041	0.041	0.000	0.000	0.000	0.000
232	A	235	LEU	0	0.002	0.002	21.877	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	236	ALA	0	0.002	0.006	24.046	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	237	GLU	-1	-0.798	-0.887	25.086	-0.039	-0.039	0.000	0.000	0.000	0.000
235	A	238	LYS	1	0.790	0.903	23.858	0.060	0.060	0.000	0.000	0.000	0.000
236	A	239	TYR	0	-0.053	-0.072	21.357	0.001	0.001	0.000	0.000	0.000	0.000
237	A	240	LYS	1	0.809	0.916	22.983	0.044	0.044	0.000	0.000	0.000	0.000
238	A	241	LYS	1	0.798	0.888	18.569	0.073	0.073	0.000	0.000	0.000	0.000
239	A	242	THR	0	-0.010	-0.027	22.850	0.003	0.003	0.000	0.000	0.000	0.000
240	A	243	GLU	-1	-0.838	-0.941	22.602	-0.049	-0.049	0.000	0.000	0.000	0.000
241	A	244	ALA	0	-0.018	-0.015	21.630	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	245	GLN	0	0.015	0.002	18.477	0.002	0.002	0.000	0.000	0.000	0.000
243	A	246	VAL	0	0.003	0.023	17.702	0.000	0.000	0.000	0.000	0.000	0.000
244	A	247	LEU	0	0.023	0.013	18.104	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	248	LEU	0	-0.023	0.002	15.135	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	249	ARG	1	0.848	0.923	11.291	0.052	0.052	0.000	0.000	0.000	0.000
247	A	250	TYR	0	-0.018	-0.029	13.407	0.008	0.008	0.000	0.000	0.000	0.000
248	A	251	THR	0	-0.077	-0.057	13.016	-0.010	-0.010	0.000	0.000	0.000	0.000
249	A	252	LEU	0	0.026	0.010	8.324	-0.017	-0.017	0.000	0.000	0.000	0.000
250	A	253	GLN	0	0.044	0.019	9.379	0.039	0.039	0.000	0.000	0.000	0.000
251	A	254	ARG	1	0.834	0.929	11.533	0.057	0.057	0.000	0.000	0.000	0.000
252	A	255	GLY	0	0.017	0.015	7.626	-0.078	-0.078	0.000	0.000	0.000	0.000
253	A	256	ILE	0	-0.060	-0.030	8.380	-0.025	-0.025	0.000	0.000	0.000	0.000
254	A	257	LEU	0	0.027	0.017	8.318	0.036	0.036	0.000	0.000	0.000	0.000
255	A	258	PRO	0	-0.027	-0.008	10.435	-0.009	-0.009	0.000	0.000	0.000	0.000
256	A	259	VAL	0	0.018	0.012	13.415	-0.020	-0.020	0.000	0.000	0.000	0.000
257	A	260	THR	0	-0.028	-0.025	16.180	0.012	0.012	0.000	0.000	0.000	0.000
258	A	261	THR	0	-0.001	0.004	18.908	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	262	SER	0	-0.056	-0.032	20.525	0.007	0.007	0.000	0.000	0.000	0.000
260	A	263	SER	0	0.050	0.032	23.044	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	264	LYS	1	0.986	0.983	25.674	0.045	0.045	0.000	0.000	0.000	0.000
262	A	265	GLU	-1	-0.762	-0.882	25.243	-0.066	-0.066	0.000	0.000	0.000	0.000
263	A	266	SER	0	-0.009	0.008	24.376	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	267	ARG	1	0.953	0.961	23.494	0.049	0.049	0.000	0.000	0.000	0.000
265	A	268	LEU	0	-0.010	0.020	20.742	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	269	LYS	1	0.897	0.932	19.497	0.058	0.058	0.000	0.000	0.000	0.000
267	A	270	GLU	-1	-0.823	-0.899	19.430	-0.065	-0.065	0.000	0.000	0.000	0.000
268	A	271	SER	0	-0.011	-0.023	17.287	0.001	0.001	0.000	0.000	0.000	0.000
269	A	272	LEU	0	0.018	0.024	14.652	-0.008	-0.008	0.000	0.000	0.000	0.000
270	A	273	ASN	0	-0.066	-0.030	14.574	-0.017	-0.017	0.000	0.000	0.000	0.000
271	A	274	LEU	0	-0.015	-0.009	13.005	0.014	0.014	0.000	0.000	0.000	0.000
272	A	275	PHE	0	-0.003	-0.014	8.809	0.003	0.003	0.000	0.000	0.000	0.000
273	A	276	ASP	-1	-0.802	-0.859	13.045	-0.085	-0.085	0.000	0.000	0.000	0.000
274	A	277	PHE	0	-0.033	-0.019	15.846	0.005	0.005	0.000	0.000	0.000	0.000
275	A	278	GLU	-1	-0.933	-0.967	13.400	-0.086	-0.086	0.000	0.000	0.000	0.000
276	A	279	LEU	0	-0.045	-0.012	16.102	0.001	0.001	0.000	0.000	0.000	0.000
277	A	280	THR	0	0.036	-0.007	16.987	-0.008	-0.008	0.000	0.000	0.000	0.000
278	A	281	ASP	-1	-0.845	-0.935	17.453	-0.129	-0.129	0.000	0.000	0.000	0.000
279	A	282	GLU	-1	-0.948	-0.964	19.643	-0.056	-0.056	0.000	0.000	0.000	0.000
280	A	283	GLU	-1	-0.698	-0.790	21.011	-0.062	-0.062	0.000	0.000	0.000	0.000
281	A	284	VAL	0	-0.013	-0.009	16.499	0.004	0.004	0.000	0.000	0.000	0.000
282	A	285	ASN	0	-0.009	-0.026	19.701	0.003	0.003	0.000	0.000	0.000	0.000
283	A	286	GLU	-1	-0.812	-0.862	22.312	-0.044	-0.044	0.000	0.000	0.000	0.000
284	A	287	ILE	0	-0.011	-0.013	20.243	0.004	0.004	0.000	0.000	0.000	0.000
285	A	288	ASN	0	0.022	0.015	18.952	0.004	0.004	0.000	0.000	0.000	0.000
286	A	289	LYS	1	0.939	0.982	22.650	0.048	0.048	0.000	0.000	0.000	0.000
287	A	290	ILE	0	-0.036	-0.021	26.221	0.005	0.005	0.000	0.000	0.000	0.000
288	A	291	GLY	0	0.031	0.016	24.719	0.003	0.003	0.000	0.000	0.000	0.000
289	A	292	ASP	-1	-0.842	-0.933	23.522	-0.056	-0.056	0.000	0.000	0.000	0.000
290	A	293	ALA	0	-0.092	-0.038	26.312	0.003	0.003	0.000	0.000	0.000	0.000
291	A	294	ASN	0	-0.100	-0.060	28.922	0.005	0.005	0.000	0.000	0.000	0.000
292	A	295	PRO	0	0.008	0.013	28.027	0.000	0.000	0.000	0.000	0.000	0.000
293	A	296	TYR	0	-0.025	-0.028	27.855	0.002	0.002	0.000	0.000	0.000	0.000
294	A	297	ARG	1	0.855	0.935	25.589	0.021	0.021	0.000	0.000	0.000	0.000
295	A	298	ALA	0	-0.006	0.003	27.091	0.002	0.002	0.000	0.000	0.000	0.000
296	A	299	PHE	0	-0.011	-0.016	25.759	0.001	0.001	0.000	0.000	0.000	0.000
297	A	300	PHE	0	-0.019	-0.018	26.097	0.000	0.000	0.000	0.000	0.000	0.000
298	A	301	HIS	0	0.021	-0.002	29.186	0.002	0.002	0.000	0.000	0.000	0.000
299	A	302	GLU	-1	-0.876	-0.949	31.239	-0.012	-0.012	0.000	0.000	0.000	0.000
300	A	303	GLN	0	-0.026	-0.012	29.706	0.000	0.000	0.000	0.000	0.000	0.000
301	A	304	PHE	0	0.025	-0.010	23.408	0.001	0.001	0.000	0.000	0.000	0.000
302	A	305	LYS	1	0.841	0.932	28.816	0.009	0.009	0.000	0.000	0.000	0.000
303	A	306	ASP	-1	-0.829	-0.888	31.228	-0.009	-0.009	0.000	0.000	0.000	0.000
304	A	307	LEU	0	-0.104	-0.043	26.109	-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:4:SER)