FMO DATABASE

FMODB ID: MV77Z

Calculation Name: 3VXG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

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:

Apendix: None

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
Remarks

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	-4659241.722441
FMO2-HF: Nuclear repulsion	4541641.895349
FMO2-HF: Total energy	-117599.827093
FMO2-MP2: Total energy	-117953.399883

3D Structure Molmil

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.
-43.109	-45.428	32.754	-16.275	-14.163	-0.038

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 : -0.027 / q_NPA : -0.042

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	-0.042	0.006	2.127	-7.665	-4.460	5.065	-3.946	-4.324	0.029
4	A	7	LEU	0	0.019	-0.001	2.314	-7.246	-5.845	1.465	-0.872	-1.994	0.018
5	A	8	PRO	0	-0.006	0.008	2.146	-5.934	-5.719	2.985	-1.621	-1.579	-0.021
6	A	9	LYS	1	0.893	0.969	4.235	-0.176	0.048	0.000	-0.031	-0.193	0.000
7	A	10	THR	0	-0.006	-0.026	2.222	-0.442	1.743	1.096	-1.457	-1.826	0.004
8	A	11	PHE	0	-0.007	-0.018	4.958	0.567	0.643	-0.001	-0.004	-0.071	0.000
9	A	12	ARG	1	0.883	0.947	3.728	0.457	0.591	-0.001	-0.028	-0.106	0.000
10	A	13	THR	0	0.035	0.022	8.989	0.132	0.132	0.000	0.000	0.000	0.000
11	A	14	LYS	1	0.906	0.968	12.266	0.050	0.050	0.000	0.000	0.000	0.000
12	A	15	SER	0	-0.049	-0.043	14.669	0.018	0.018	0.000	0.000	0.000	0.000
13	A	16	GLY	0	0.001	0.001	11.294	0.017	0.017	0.000	0.000	0.000	0.000
14	A	17	LYS	1	0.789	0.883	9.581	0.116	0.116	0.000	0.000	0.000	0.000
15	A	18	GLU	-1	-0.789	-0.846	1.590	-22.875	-32.634	22.145	-8.316	-4.070	-0.068
16	A	19	ILE	0	-0.006	0.007	5.631	0.245	0.245	0.000	0.000	0.000	0.000
17	A	20	SER	0	0.026	0.003	6.058	-0.341	-0.341	0.000	0.000	0.000	0.000
18	A	21	ILE	0	-0.003	-0.001	8.425	0.066	0.066	0.000	0.000	0.000	0.000
19	A	22	ALA	0	0.010	0.013	11.354	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	23	LEU	0	-0.044	-0.014	14.197	0.021	0.021	0.000	0.000	0.000	0.000
21	A	24	GLY	0	0.020	-0.006	17.750	0.001	0.001	0.000	0.000	0.000	0.000
22	A	25	THR	0	-0.053	-0.058	20.012	0.003	0.003	0.000	0.000	0.000	0.000
23	A	26	GLY	0	0.022	0.025	23.398	0.004	0.004	0.000	0.000	0.000	0.000
24	A	27	THR	0	-0.056	-0.035	25.332	0.001	0.001	0.000	0.000	0.000	0.000
25	A	28	LYS	1	0.813	0.897	28.369	0.031	0.031	0.000	0.000	0.000	0.000
26	A	29	TRP	0	0.002	-0.003	31.332	0.001	0.001	0.000	0.000	0.000	0.000
27	A	30	LYS	1	0.888	0.950	34.230	0.022	0.022	0.000	0.000	0.000	0.000
28	A	31	GLN	0	0.012	0.017	37.117	0.000	0.000	0.000	0.000	0.000	0.000
29	A	32	ALA	0	-0.003	0.002	40.741	0.001	0.001	0.000	0.000	0.000	0.000
30	A	33	GLN	0	0.059	-0.004	33.899	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	34	THR	0	-0.005	0.003	37.134	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	35	ILE	0	0.009	0.022	38.575	0.000	0.000	0.000	0.000	0.000	0.000
33	A	36	ASN	0	-0.030	-0.034	34.510	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	37	ASP	-1	-0.917	-0.948	34.950	-0.024	-0.024	0.000	0.000	0.000	0.000
35	A	38	VAL	0	0.010	0.006	32.092	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	39	SER	0	0.052	0.023	31.701	0.001	0.001	0.000	0.000	0.000	0.000
37	A	40	THR	0	0.037	-0.003	31.761	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	41	GLU	-1	-0.933	-0.946	30.956	-0.038	-0.038	0.000	0.000	0.000	0.000
39	A	42	LEU	0	-0.017	-0.007	25.627	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	43	VAL	0	-0.004	-0.007	27.132	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	44	ASP	-1	-0.813	-0.915	27.271	-0.044	-0.044	0.000	0.000	0.000	0.000
42	A	45	ASN	0	-0.026	-0.014	24.294	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	46	ILE	0	0.006	-0.003	21.832	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	47	LEU	0	0.002	0.006	22.606	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	48	LEU	0	-0.041	-0.007	23.877	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	49	GLY	0	0.044	0.005	20.844	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	50	LEU	0	-0.001	0.007	18.400	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	51	LYS	1	0.942	0.977	19.806	0.049	0.049	0.000	0.000	0.000	0.000
49	A	52	LEU	0	-0.096	-0.057	20.410	0.001	0.001	0.000	0.000	0.000	0.000
50	A	53	GLY	0	0.019	0.020	16.857	0.000	0.000	0.000	0.000	0.000	0.000
51	A	54	PHE	0	-0.012	0.001	15.021	-0.030	-0.030	0.000	0.000	0.000	0.000
52	A	55	ARG	1	0.872	0.921	12.506	0.185	0.185	0.000	0.000	0.000	0.000
53	A	56	HIS	0	0.005	0.023	10.896	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	57	ILE	0	-0.003	0.013	14.118	0.019	0.019	0.000	0.000	0.000	0.000
55	A	58	ASP	-1	-0.783	-0.878	16.699	-0.082	-0.082	0.000	0.000	0.000	0.000
56	A	59	THR	0	-0.005	-0.018	18.478	0.009	0.009	0.000	0.000	0.000	0.000
57	A	60	ALA	0	0.020	0.005	21.670	0.000	0.000	0.000	0.000	0.000	0.000
58	A	61	GLU	-1	-0.745	-0.825	24.394	-0.015	-0.015	0.000	0.000	0.000	0.000
59	A	62	ALA	0	-0.030	-0.035	27.591	0.001	0.001	0.000	0.000	0.000	0.000
60	A	63	TYR	0	-0.005	0.019	21.598	0.004	0.004	0.000	0.000	0.000	0.000
61	A	64	ASN	0	-0.031	-0.019	28.050	0.002	0.002	0.000	0.000	0.000	0.000
62	A	65	THR	0	0.084	0.046	26.167	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	66	GLN	0	0.033	0.032	25.634	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	67	LYS	1	0.905	0.950	26.936	0.024	0.024	0.000	0.000	0.000	0.000
65	A	68	GLU	-1	-0.755	-0.874	27.956	-0.035	-0.035	0.000	0.000	0.000	0.000
66	A	69	VAL	0	0.019	0.007	22.073	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	70	GLY	0	0.038	0.027	24.983	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	71	GLU	-1	-0.915	-0.959	26.868	-0.029	-0.029	0.000	0.000	0.000	0.000
69	A	72	ALA	0	0.002	0.000	24.591	0.000	0.000	0.000	0.000	0.000	0.000
70	A	73	LEU	0	-0.028	-0.023	20.592	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	74	LYS	1	0.876	0.959	24.370	0.031	0.031	0.000	0.000	0.000	0.000
72	A	75	ARG	1	0.855	0.926	27.782	0.041	0.041	0.000	0.000	0.000	0.000
73	A	76	THR	0	-0.031	-0.005	22.178	0.000	0.000	0.000	0.000	0.000	0.000
74	A	77	ASP	-1	-0.883	-0.929	24.829	-0.045	-0.045	0.000	0.000	0.000	0.000
75	A	78	VAL	0	-0.127	-0.060	18.195	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	79	PRO	0	0.057	0.024	19.546	0.003	0.003	0.000	0.000	0.000	0.000
77	A	80	ARG	1	0.894	0.933	17.370	0.057	0.057	0.000	0.000	0.000	0.000
78	A	81	GLU	-1	-0.853	-0.946	17.591	-0.058	-0.058	0.000	0.000	0.000	0.000
79	A	82	ASP	-1	-0.839	-0.879	14.829	-0.173	-0.173	0.000	0.000	0.000	0.000
80	A	83	ILE	0	-0.047	-0.019	14.342	-0.047	-0.047	0.000	0.000	0.000	0.000
81	A	84	TRP	0	-0.034	-0.022	11.412	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	85	VAL	0	-0.009	-0.012	14.288	0.001	0.001	0.000	0.000	0.000	0.000
83	A	86	THR	0	0.039	0.012	14.932	0.009	0.009	0.000	0.000	0.000	0.000
84	A	87	THR	0	-0.007	-0.023	17.576	0.001	0.001	0.000	0.000	0.000	0.000
85	A	88	LYS	1	0.816	0.889	19.399	0.069	0.069	0.000	0.000	0.000	0.000
86	A	89	TYR	0	0.055	0.037	23.099	0.001	0.001	0.000	0.000	0.000	0.000
87	A	90	SER	0	-0.013	-0.018	26.370	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	91	PRO	0	0.003	0.006	27.953	0.002	0.002	0.000	0.000	0.000	0.000
89	A	92	GLY	0	0.067	0.014	30.918	0.002	0.002	0.000	0.000	0.000	0.000
90	A	93	TRP	0	-0.045	-0.024	25.656	0.000	0.000	0.000	0.000	0.000	0.000
91	A	94	GLY	0	0.015	0.014	31.644	0.000	0.000	0.000	0.000	0.000	0.000
92	A	95	SER	0	-0.032	-0.017	34.588	0.000	0.000	0.000	0.000	0.000	0.000
93	A	96	ILE	0	-0.013	0.007	35.987	0.002	0.002	0.000	0.000	0.000	0.000
94	A	97	LYS	1	0.824	0.908	36.500	0.006	0.006	0.000	0.000	0.000	0.000
95	A	98	ALA	0	-0.009	0.006	33.175	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	99	TYR	0	0.002	-0.003	33.556	0.001	0.001	0.000	0.000	0.000	0.000
97	A	100	SER	0	-0.020	-0.025	32.087	0.001	0.001	0.000	0.000	0.000	0.000
98	A	101	LYS	1	0.870	0.922	34.378	0.003	0.003	0.000	0.000	0.000	0.000
99	A	102	SER	0	0.026	-0.008	33.550	0.002	0.002	0.000	0.000	0.000	0.000
100	A	103	PRO	0	0.027	0.013	28.038	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	104	SER	0	0.045	0.024	28.983	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	105	ASP	-1	-0.875	-0.899	30.610	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	106	SER	0	-0.068	-0.057	28.473	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	107	ILE	0	0.014	0.008	25.174	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	108	ASP	-1	-0.775	-0.869	27.474	0.001	0.001	0.000	0.000	0.000	0.000
106	A	109	LYS	1	0.801	0.900	30.148	0.016	0.016	0.000	0.000	0.000	0.000
107	A	110	ALA	0	-0.019	-0.008	25.203	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	111	LEU	0	-0.003	0.005	24.540	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	112	ALA	0	-0.021	-0.004	27.241	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	113	GLN	0	-0.088	-0.056	28.978	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	114	LEU	0	0.006	-0.010	22.846	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	115	GLY	0	-0.068	-0.028	26.193	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	116	VAL	0	-0.060	-0.016	22.586	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	117	ASP	-1	-0.846	-0.927	24.092	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	118	TYR	0	-0.006	-0.022	17.263	0.011	0.011	0.000	0.000	0.000	0.000
116	A	119	VAL	0	0.002	0.002	19.914	-0.013	-0.013	0.000	0.000	0.000	0.000
117	A	120	ASP	-1	-0.751	-0.863	14.360	-0.081	-0.081	0.000	0.000	0.000	0.000
118	A	121	LEU	0	0.018	0.013	13.351	0.022	0.022	0.000	0.000	0.000	0.000
119	A	122	PHE	0	0.024	0.007	16.598	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	123	LEU	0	-0.027	-0.006	16.455	0.010	0.010	0.000	0.000	0.000	0.000
121	A	124	ILE	0	0.030	0.014	20.564	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	125	HIS	0	-0.002	-0.016	22.562	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	126	SER	0	0.010	-0.003	24.235	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	127	PRO	0	0.040	0.024	24.385	0.004	0.004	0.000	0.000	0.000	0.000
125	A	128	PHE	0	-0.048	-0.024	26.508	0.003	0.003	0.000	0.000	0.000	0.000
126	A	129	PHE	0	-0.041	-0.006	27.717	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	130	THR	0	0.012	0.002	32.619	0.002	0.002	0.000	0.000	0.000	0.000
128	A	131	THR	0	0.033	-0.001	35.157	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	132	GLU	-1	-0.790	-0.878	36.430	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	133	GLN	0	-0.065	-0.036	35.179	0.001	0.001	0.000	0.000	0.000	0.000
131	A	134	THR	0	0.052	0.007	31.725	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	135	HIS	0	-0.046	-0.010	34.675	0.002	0.002	0.000	0.000	0.000	0.000
133	A	136	GLY	0	-0.008	-0.004	37.303	0.001	0.001	0.000	0.000	0.000	0.000
134	A	137	TYR	0	-0.002	0.004	31.758	0.002	0.002	0.000	0.000	0.000	0.000
135	A	138	THR	0	0.018	-0.012	31.586	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	139	LEU	0	0.014	-0.002	25.004	0.000	0.000	0.000	0.000	0.000	0.000
137	A	140	GLU	-1	-0.771	-0.869	27.288	0.007	0.007	0.000	0.000	0.000	0.000
138	A	141	GLN	0	0.086	0.054	28.172	0.001	0.001	0.000	0.000	0.000	0.000
139	A	142	ALA	0	-0.029	-0.017	27.875	0.001	0.001	0.000	0.000	0.000	0.000
140	A	143	TRP	0	-0.033	-0.022	18.727	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	144	GLU	-1	-0.882	-0.946	25.002	0.030	0.030	0.000	0.000	0.000	0.000
142	A	145	ALA	0	-0.010	-0.006	27.420	0.003	0.003	0.000	0.000	0.000	0.000
143	A	146	LEU	0	-0.042	-0.027	21.520	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	147	VAL	0	-0.002	0.000	22.539	0.006	0.006	0.000	0.000	0.000	0.000
145	A	148	GLU	-1	-0.842	-0.903	24.082	0.050	0.050	0.000	0.000	0.000	0.000
146	A	149	ALA	0	-0.019	-0.004	24.540	0.001	0.001	0.000	0.000	0.000	0.000
147	A	150	LYS	1	0.844	0.921	16.183	-0.140	-0.140	0.000	0.000	0.000	0.000
148	A	151	LYS	1	0.838	0.903	22.385	-0.049	-0.049	0.000	0.000	0.000	0.000
149	A	152	ALA	0	-0.045	-0.012	24.628	0.002	0.002	0.000	0.000	0.000	0.000
150	A	153	GLY	0	-0.022	-0.003	22.296	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	154	LYS	1	0.826	0.898	23.131	-0.017	-0.017	0.000	0.000	0.000	0.000
152	A	155	VAL	0	-0.007	-0.005	19.366	-0.012	-0.012	0.000	0.000	0.000	0.000
153	A	156	ARG	1	0.765	0.882	12.519	0.038	0.038	0.000	0.000	0.000	0.000
154	A	157	GLU	-1	-0.858	-0.933	12.364	0.251	0.251	0.000	0.000	0.000	0.000
155	A	158	ILE	0	0.022	0.018	16.138	-0.026	-0.026	0.000	0.000	0.000	0.000
156	A	159	GLY	0	0.039	-0.010	16.475	0.014	0.014	0.000	0.000	0.000	0.000
157	A	160	ILE	0	-0.049	-0.011	17.586	0.000	0.000	0.000	0.000	0.000	0.000
158	A	161	SER	0	-0.004	-0.003	18.181	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	162	ASN	0	-0.018	-0.014	20.465	0.004	0.004	0.000	0.000	0.000	0.000
160	A	163	ALA	0	0.012	0.018	19.950	0.005	0.005	0.000	0.000	0.000	0.000
161	A	164	ALA	0	0.054	0.011	20.743	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	165	ILE	0	0.012	-0.003	20.227	0.005	0.005	0.000	0.000	0.000	0.000
163	A	166	PRO	0	0.049	0.015	22.135	0.005	0.005	0.000	0.000	0.000	0.000
164	A	167	HIS	0	0.023	0.019	23.282	0.003	0.003	0.000	0.000	0.000	0.000
165	A	168	LEU	0	-0.007	-0.008	17.515	0.005	0.005	0.000	0.000	0.000	0.000
166	A	169	GLU	-1	-0.949	-0.967	21.144	0.005	0.005	0.000	0.000	0.000	0.000
167	A	170	LYS	1	0.858	0.916	23.362	0.004	0.004	0.000	0.000	0.000	0.000
168	A	171	LEU	0	-0.004	0.006	20.281	0.003	0.003	0.000	0.000	0.000	0.000
169	A	172	PHE	0	-0.001	0.002	16.837	0.005	0.005	0.000	0.000	0.000	0.000
170	A	173	ALA	0	-0.025	-0.008	21.854	0.007	0.007	0.000	0.000	0.000	0.000
171	A	174	ALA	0	-0.011	0.005	25.233	0.001	0.001	0.000	0.000	0.000	0.000
172	A	175	SER	0	-0.054	-0.027	21.659	0.003	0.003	0.000	0.000	0.000	0.000
173	A	176	PRO	0	-0.021	0.005	23.677	0.001	0.001	0.000	0.000	0.000	0.000
174	A	177	SER	0	-0.023	-0.058	21.792	0.001	0.001	0.000	0.000	0.000	0.000
175	A	178	PRO	0	0.056	-0.004	17.614	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	179	GLU	-1	-0.908	-0.905	17.066	0.157	0.157	0.000	0.000	0.000	0.000
177	A	180	TYR	0	-0.049	-0.034	17.539	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	181	TYR	0	0.023	0.021	16.329	-0.020	-0.020	0.000	0.000	0.000	0.000
179	A	182	PRO	0	-0.020	0.002	16.544	0.009	0.009	0.000	0.000	0.000	0.000
180	A	183	VAL	0	0.019	0.004	11.491	0.010	0.010	0.000	0.000	0.000	0.000
181	A	184	VAL	0	-0.027	-0.013	11.387	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	185	ASN	0	-0.005	-0.024	13.504	0.015	0.015	0.000	0.000	0.000	0.000
183	A	186	GLN	0	-0.054	-0.033	15.222	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	187	ILE	0	0.003	0.014	16.807	0.012	0.012	0.000	0.000	0.000	0.000
185	A	188	GLU	-1	-0.754	-0.857	18.954	-0.055	-0.055	0.000	0.000	0.000	0.000
186	A	189	PHE	0	-0.009	-0.012	16.680	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	190	HIS	0	-0.009	-0.026	19.550	0.000	0.000	0.000	0.000	0.000	0.000
188	A	191	PRO	0	0.027	0.011	20.642	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	192	PHE	0	0.000	0.018	22.508	0.000	0.000	0.000	0.000	0.000	0.000
190	A	193	LEU	0	-0.011	-0.001	23.203	0.004	0.004	0.000	0.000	0.000	0.000
191	A	194	GLN	0	0.029	0.033	19.701	-0.013	-0.013	0.000	0.000	0.000	0.000
192	A	195	ASN	0	-0.033	-0.037	18.994	-0.015	-0.015	0.000	0.000	0.000	0.000
193	A	196	GLN	0	0.058	0.039	20.715	0.006	0.006	0.000	0.000	0.000	0.000
194	A	197	SER	0	0.037	0.024	21.966	0.007	0.007	0.000	0.000	0.000	0.000
195	A	198	LYS	1	0.987	0.972	22.197	0.033	0.033	0.000	0.000	0.000	0.000
196	A	199	ASN	0	-0.037	-0.017	20.326	0.000	0.000	0.000	0.000	0.000	0.000
197	A	200	ILE	0	0.040	0.035	17.808	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	201	VAL	0	0.058	0.034	13.593	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	202	ARG	1	0.922	0.947	13.890	0.083	0.083	0.000	0.000	0.000	0.000
200	A	203	PHE	0	0.022	0.018	14.480	-0.011	-0.011	0.000	0.000	0.000	0.000
201	A	204	CYS	0	-0.054	-0.034	13.071	0.018	0.018	0.000	0.000	0.000	0.000
202	A	205	GLN	0	-0.029	-0.016	9.513	0.013	0.013	0.000	0.000	0.000	0.000
203	A	206	GLU	-1	-0.882	-0.935	10.183	-0.135	-0.135	0.000	0.000	0.000	0.000
204	A	207	HIS	1	0.834	0.927	12.642	0.060	0.060	0.000	0.000	0.000	0.000
205	A	208	GLY	0	0.024	0.028	9.291	0.049	0.049	0.000	0.000	0.000	0.000
206	A	209	ILE	0	-0.061	-0.021	10.287	0.075	0.075	0.000	0.000	0.000	0.000
207	A	210	LEU	0	-0.021	-0.007	7.174	-0.056	-0.056	0.000	0.000	0.000	0.000
208	A	211	VAL	0	0.018	0.009	9.642	0.026	0.026	0.000	0.000	0.000	0.000
209	A	212	GLU	-1	-0.809	-0.909	11.412	-0.160	-0.160	0.000	0.000	0.000	0.000
210	A	213	ALA	0	-0.006	-0.003	13.603	0.012	0.012	0.000	0.000	0.000	0.000
211	A	214	PHE	0	0.001	-0.006	16.269	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	215	SER	0	-0.008	-0.022	19.223	0.003	0.003	0.000	0.000	0.000	0.000
213	A	216	PRO	0	0.050	0.033	17.247	0.004	0.004	0.000	0.000	0.000	0.000
214	A	217	LEU	0	-0.034	-0.023	19.670	0.003	0.003	0.000	0.000	0.000	0.000
215	A	218	ALA	0	0.039	0.025	22.478	0.004	0.004	0.000	0.000	0.000	0.000
216	A	219	PRO	0	-0.045	-0.034	23.630	0.003	0.003	0.000	0.000	0.000	0.000
217	A	220	LEU	0	-0.029	-0.013	24.040	0.002	0.002	0.000	0.000	0.000	0.000
218	A	221	ALA	0	-0.036	-0.008	27.174	0.002	0.002	0.000	0.000	0.000	0.000
219	A	222	ARG	1	0.797	0.902	28.873	0.041	0.041	0.000	0.000	0.000	0.000
220	A	223	VAL	0	0.012	0.016	31.187	0.000	0.000	0.000	0.000	0.000	0.000
221	A	224	GLU	-1	-0.860	-0.917	34.278	-0.033	-0.033	0.000	0.000	0.000	0.000
222	A	225	THR	0	0.003	0.002	31.662	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	226	ASN	0	0.027	0.008	30.383	0.000	0.000	0.000	0.000	0.000	0.000
224	A	227	ALA	0	0.031	0.002	31.636	0.000	0.000	0.000	0.000	0.000	0.000
225	A	228	LEU	0	0.022	0.018	24.417	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	229	ALA	0	0.025	0.010	27.704	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	230	GLU	-1	-0.889	-0.950	29.397	-0.032	-0.032	0.000	0.000	0.000	0.000
228	A	231	THR	0	-0.068	-0.051	25.095	0.001	0.001	0.000	0.000	0.000	0.000
229	A	232	LEU	0	-0.022	-0.021	22.810	0.000	0.000	0.000	0.000	0.000	0.000
230	A	233	LYS	1	0.868	0.921	25.695	0.032	0.032	0.000	0.000	0.000	0.000
231	A	234	ARG	1	0.875	0.941	28.128	0.039	0.039	0.000	0.000	0.000	0.000
232	A	235	LEU	0	0.003	0.011	22.070	0.001	0.001	0.000	0.000	0.000	0.000
233	A	236	ALA	0	0.006	0.008	23.885	0.001	0.001	0.000	0.000	0.000	0.000
234	A	237	GLU	-1	-0.793	-0.884	24.896	-0.031	-0.031	0.000	0.000	0.000	0.000
235	A	238	LYS	1	0.779	0.891	23.653	0.043	0.043	0.000	0.000	0.000	0.000
236	A	239	TYR	0	-0.057	-0.068	21.115	0.003	0.003	0.000	0.000	0.000	0.000
237	A	240	LYS	1	0.836	0.932	22.816	0.031	0.031	0.000	0.000	0.000	0.000
238	A	241	LYS	1	0.790	0.881	18.395	0.043	0.043	0.000	0.000	0.000	0.000
239	A	242	THR	0	-0.012	-0.033	22.632	0.001	0.001	0.000	0.000	0.000	0.000
240	A	243	GLU	-1	-0.826	-0.930	22.627	-0.041	-0.041	0.000	0.000	0.000	0.000
241	A	244	ALA	0	-0.044	-0.030	21.624	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	245	GLN	0	0.018	0.008	18.594	0.001	0.001	0.000	0.000	0.000	0.000
243	A	246	VAL	0	0.029	0.029	17.755	0.002	0.002	0.000	0.000	0.000	0.000
244	A	247	LEU	0	0.012	0.008	18.156	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	248	LEU	0	-0.026	-0.009	15.159	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	249	ARG	1	0.899	0.954	11.372	-0.023	-0.023	0.000	0.000	0.000	0.000
247	A	250	TYR	0	-0.005	-0.032	13.481	0.009	0.009	0.000	0.000	0.000	0.000
248	A	251	THR	0	-0.090	-0.059	13.340	-0.012	-0.012	0.000	0.000	0.000	0.000
249	A	252	LEU	0	0.037	0.011	8.299	-0.027	-0.027	0.000	0.000	0.000	0.000
250	A	253	GLN	0	0.033	0.033	9.446	0.047	0.047	0.000	0.000	0.000	0.000
251	A	254	ARG	1	0.806	0.913	11.575	0.072	0.072	0.000	0.000	0.000	0.000
252	A	255	GLY	0	0.022	0.016	8.231	-0.075	-0.075	0.000	0.000	0.000	0.000
253	A	256	ILE	0	-0.069	-0.033	8.699	-0.042	-0.042	0.000	0.000	0.000	0.000
254	A	257	LEU	0	0.023	0.014	7.919	0.043	0.043	0.000	0.000	0.000	0.000
255	A	258	PRO	0	-0.022	-0.006	10.386	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	259	VAL	0	0.027	0.018	13.556	-0.020	-0.020	0.000	0.000	0.000	0.000
257	A	260	THR	0	-0.029	-0.016	16.170	0.017	0.017	0.000	0.000	0.000	0.000
258	A	261	THR	0	-0.008	0.002	18.581	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	262	SER	0	-0.047	-0.018	20.831	0.008	0.008	0.000	0.000	0.000	0.000
260	A	263	SER	0	0.059	0.022	23.211	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	264	LYS	1	0.974	0.996	26.182	0.042	0.042	0.000	0.000	0.000	0.000
262	A	265	GLU	-1	-0.770	-0.885	25.341	-0.054	-0.054	0.000	0.000	0.000	0.000
263	A	266	SER	0	-0.016	-0.009	24.382	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	267	ARG	1	0.920	0.944	23.597	0.048	0.048	0.000	0.000	0.000	0.000
265	A	268	LEU	0	0.016	0.026	20.804	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	269	LYS	1	0.899	0.935	19.432	0.047	0.047	0.000	0.000	0.000	0.000
267	A	270	GLU	-1	-0.828	-0.895	19.179	-0.055	-0.055	0.000	0.000	0.000	0.000
268	A	271	SER	0	-0.035	-0.037	17.307	0.002	0.002	0.000	0.000	0.000	0.000
269	A	272	LEU	0	0.025	0.025	14.454	-0.008	-0.008	0.000	0.000	0.000	0.000
270	A	273	ASN	0	-0.062	-0.018	14.323	-0.006	-0.006	0.000	0.000	0.000	0.000
271	A	274	LEU	0	-0.005	-0.010	12.933	0.010	0.010	0.000	0.000	0.000	0.000
272	A	275	PHE	0	-0.017	-0.019	8.743	0.011	0.011	0.000	0.000	0.000	0.000
273	A	276	ASP	-1	-0.810	-0.865	12.788	-0.031	-0.031	0.000	0.000	0.000	0.000
274	A	277	PHE	0	-0.031	-0.020	15.206	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	278	GLU	-1	-0.961	-0.982	13.798	-0.021	-0.021	0.000	0.000	0.000	0.000
276	A	279	LEU	0	-0.061	-0.016	15.788	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	280	THR	0	0.046	-0.011	16.898	-0.007	-0.007	0.000	0.000	0.000	0.000
278	A	281	ASP	-1	-0.839	-0.934	17.416	-0.124	-0.124	0.000	0.000	0.000	0.000
279	A	282	GLU	-1	-0.967	-0.976	19.495	-0.053	-0.053	0.000	0.000	0.000	0.000
280	A	283	GLU	-1	-0.693	-0.792	20.888	-0.046	-0.046	0.000	0.000	0.000	0.000
281	A	284	VAL	0	0.003	0.007	16.361	0.002	0.002	0.000	0.000	0.000	0.000
282	A	285	ASN	0	-0.019	-0.031	19.591	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	286	GLU	-1	-0.821	-0.872	22.220	-0.043	-0.043	0.000	0.000	0.000	0.000
284	A	287	ILE	0	-0.024	-0.017	20.246	0.003	0.003	0.000	0.000	0.000	0.000
285	A	288	ASN	0	0.018	0.013	18.853	0.002	0.002	0.000	0.000	0.000	0.000
286	A	289	LYS	1	0.962	1.001	22.492	0.051	0.051	0.000	0.000	0.000	0.000
287	A	290	ILE	0	-0.017	-0.016	26.124	0.003	0.003	0.000	0.000	0.000	0.000
288	A	291	GLY	0	0.014	0.006	24.856	0.003	0.003	0.000	0.000	0.000	0.000
289	A	292	ASP	-1	-0.864	-0.949	23.756	-0.070	-0.070	0.000	0.000	0.000	0.000
290	A	293	ALA	0	-0.108	-0.044	26.529	0.003	0.003	0.000	0.000	0.000	0.000
291	A	294	ASN	0	-0.121	-0.070	29.108	0.006	0.006	0.000	0.000	0.000	0.000
292	A	295	PRO	0	0.019	0.025	28.317	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	296	TYR	0	-0.017	-0.026	28.033	0.003	0.003	0.000	0.000	0.000	0.000
294	A	297	ARG	1	0.879	0.949	25.743	0.040	0.040	0.000	0.000	0.000	0.000
295	A	298	ALA	0	0.003	-0.003	27.137	0.003	0.003	0.000	0.000	0.000	0.000
296	A	299	PHE	0	-0.024	-0.015	25.865	0.002	0.002	0.000	0.000	0.000	0.000
297	A	300	PHE	0	-0.021	-0.018	26.135	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	301	HIS	0	0.017	-0.006	29.735	0.001	0.001	0.000	0.000	0.000	0.000
299	A	302	GLU	-1	-0.893	-0.949	31.714	-0.024	-0.024	0.000	0.000	0.000	0.000
300	A	303	GLN	0	-0.030	-0.016	29.857	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	304	PHE	0	-0.009	-0.026	24.059	0.000	0.000	0.000	0.000	0.000	0.000
302	A	305	LYS	1	0.855	0.954	29.226	0.022	0.022	0.000	0.000	0.000	0.000
303	A	306	ASP	-1	-0.865	-0.926	32.081	-0.023	-0.023	0.000	0.000	0.000	0.000
304	A	307	LEU	0	-0.052	-0.021	26.380	-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:4:SER)