FMO DATABASE

FMODB ID: KGGV3

Calculation Name: 4S1V-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4S1V

Chain ID: D

ChEMBL ID:

UniProt ID: A0A0H2

Base Structure: X-ray

Registration Date: 2023-09-21

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	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	314
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4407893.858555
FMO2-HF: Nuclear repulsion	4286994.607885
FMO2-HF: Total energy	-120899.25067
FMO2-MP2: Total energy	-121253.100694

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(D:0:MET)

Summations of interaction energy for fragment #1(D:0: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.
-10.153	-4.207	9.109	-5.75	-9.308	-0.036

Interaction energy analysis for fragmet #1(D:0:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.067 / q_NPA : -0.028

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	D	2	LYS	1	0.965	0.988	3.837	-1.420	0.797	-0.021	-1.206	-0.990	0.002
4	D	3	ILE	0	-0.045	-0.021	5.451	-0.223	-0.223	0.000	0.000	0.000	0.000
5	D	4	ALA	0	0.017	0.020	8.523	0.130	0.130	0.000	0.000	0.000	0.000
6	D	5	ILE	0	-0.043	-0.027	11.719	-0.062	-0.062	0.000	0.000	0.000	0.000
7	D	6	LEU	0	0.031	0.011	14.260	0.050	0.050	0.000	0.000	0.000	0.000
8	D	7	ASP	-1	-0.794	-0.861	17.823	-0.122	-0.122	0.000	0.000	0.000	0.000
9	D	8	ASP	-1	-0.768	-0.893	18.655	-0.170	-0.170	0.000	0.000	0.000	0.000
10	D	9	TYR	0	-0.032	-0.031	20.617	0.006	0.006	0.000	0.000	0.000	0.000
11	D	10	GLN	0	-0.037	-0.013	23.671	0.007	0.007	0.000	0.000	0.000	0.000
12	D	11	ASN	0	-0.034	0.018	20.263	0.009	0.009	0.000	0.000	0.000	0.000
13	D	12	VAL	0	-0.001	-0.011	20.975	-0.001	-0.001	0.000	0.000	0.000	0.000
14	D	13	VAL	0	-0.027	-0.009	15.113	-0.020	-0.020	0.000	0.000	0.000	0.000
15	D	14	ARG	1	0.907	0.946	11.311	0.103	0.103	0.000	0.000	0.000	0.000
16	D	15	GLY	0	-0.018	0.007	16.058	-0.010	-0.010	0.000	0.000	0.000	0.000
17	D	16	LEU	0	-0.093	-0.031	17.378	0.012	0.012	0.000	0.000	0.000	0.000
18	D	17	ASN	0	0.005	-0.017	17.022	-0.011	-0.011	0.000	0.000	0.000	0.000
19	D	18	ALA	0	0.029	0.015	15.577	-0.043	-0.043	0.000	0.000	0.000	0.000
20	D	19	PHE	0	-0.017	-0.012	10.838	-0.094	-0.094	0.000	0.000	0.000	0.000
21	D	20	GLN	0	0.000	-0.003	11.313	-0.110	-0.110	0.000	0.000	0.000	0.000
22	D	21	CYS	0	-0.054	-0.019	10.584	-0.075	-0.075	0.000	0.000	0.000	0.000
23	D	22	LEU	0	-0.036	-0.009	7.173	-0.240	-0.240	0.000	0.000	0.000	0.000
24	D	23	GLN	0	-0.018	-0.011	6.424	-0.089	-0.089	0.000	0.000	0.000	0.000
25	D	24	GLY	0	0.010	0.005	4.386	-0.323	-0.183	-0.001	-0.047	-0.092	0.000
26	D	25	HIS	0	-0.011	0.001	2.114	-5.801	-4.241	7.490	-3.555	-5.496	-0.027
27	D	26	ASP	-1	-0.895	-0.939	3.123	2.156	2.079	0.006	0.413	-0.342	0.000
28	D	27	VAL	0	-0.011	-0.006	5.476	-0.230	-0.230	0.000	0.000	0.000	0.000
29	D	28	THR	0	-0.052	-0.034	8.364	0.128	0.128	0.000	0.000	0.000	0.000
30	D	29	VAL	0	-0.035	-0.013	11.920	-0.062	-0.062	0.000	0.000	0.000	0.000
31	D	30	PHE	0	-0.008	-0.012	14.774	0.040	0.040	0.000	0.000	0.000	0.000
32	D	31	ASN	0	-0.043	-0.048	17.987	-0.015	-0.015	0.000	0.000	0.000	0.000
33	D	32	ASP	-1	-0.768	-0.836	21.325	-0.011	-0.011	0.000	0.000	0.000	0.000
34	D	33	SER	0	0.018	-0.010	23.375	-0.009	-0.009	0.000	0.000	0.000	0.000
35	D	34	VAL	0	-0.027	0.001	23.029	0.008	0.008	0.000	0.000	0.000	0.000
36	D	35	SER	0	0.019	0.008	25.874	-0.004	-0.004	0.000	0.000	0.000	0.000
37	D	36	ASP	-1	-0.849	-0.920	28.228	0.018	0.018	0.000	0.000	0.000	0.000
38	D	37	GLU	-1	-0.744	-0.865	24.971	-0.018	-0.018	0.000	0.000	0.000	0.000
39	D	38	THR	0	-0.012	-0.004	24.918	0.005	0.005	0.000	0.000	0.000	0.000
40	D	39	VAL	0	-0.020	-0.004	24.341	0.011	0.011	0.000	0.000	0.000	0.000
41	D	40	LEU	0	-0.018	-0.010	20.886	0.010	0.010	0.000	0.000	0.000	0.000
42	D	41	ILE	0	0.001	-0.006	20.526	0.004	0.004	0.000	0.000	0.000	0.000
43	D	42	GLU	-1	-0.919	-0.973	19.959	0.107	0.107	0.000	0.000	0.000	0.000
44	D	43	ARG	1	0.730	0.836	17.854	0.014	0.014	0.000	0.000	0.000	0.000
45	D	44	LEU	0	-0.003	-0.025	15.792	0.017	0.017	0.000	0.000	0.000	0.000
46	D	45	LYS	1	0.948	0.991	15.218	-0.124	-0.124	0.000	0.000	0.000	0.000
47	D	46	PRO	0	-0.044	-0.022	12.698	0.020	0.020	0.000	0.000	0.000	0.000
48	D	47	PHE	0	-0.064	-0.018	10.034	0.092	0.092	0.000	0.000	0.000	0.000
49	D	48	GLU	-1	-0.802	-0.888	6.457	0.249	0.249	0.000	0.000	0.000	0.000
50	D	49	ALA	0	-0.011	-0.006	7.729	-0.088	-0.088	0.000	0.000	0.000	0.000
51	D	50	LEU	0	0.017	0.008	9.576	0.070	0.070	0.000	0.000	0.000	0.000
52	D	51	VAL	0	-0.022	-0.003	11.380	-0.054	-0.054	0.000	0.000	0.000	0.000
53	D	52	LEU	0	0.009	0.010	14.067	0.054	0.054	0.000	0.000	0.000	0.000
54	D	53	ILE	0	0.038	0.057	17.845	-0.026	-0.026	0.000	0.000	0.000	0.000
55	D	54	ARG	1	0.762	0.861	20.430	0.208	0.208	0.000	0.000	0.000	0.000
56	D	55	GLU	-1	-0.832	-0.892	22.695	-0.117	-0.117	0.000	0.000	0.000	0.000
57	D	56	ARG	1	0.837	0.937	23.110	0.145	0.145	0.000	0.000	0.000	0.000
58	D	57	THR	0	0.037	-0.014	21.535	0.018	0.018	0.000	0.000	0.000	0.000
59	D	58	PRO	0	-0.050	-0.017	22.897	-0.017	-0.017	0.000	0.000	0.000	0.000
60	D	59	ILE	0	-0.019	-0.024	19.214	0.006	0.006	0.000	0.000	0.000	0.000
61	D	60	THR	0	-0.010	-0.018	22.490	0.002	0.002	0.000	0.000	0.000	0.000
62	D	61	GLU	-1	-0.833	-0.918	23.124	-0.016	-0.016	0.000	0.000	0.000	0.000
63	D	62	ASN	0	-0.054	-0.042	23.840	0.016	0.016	0.000	0.000	0.000	0.000
64	D	63	LEU	0	0.022	0.030	19.947	0.013	0.013	0.000	0.000	0.000	0.000
65	D	64	LEU	0	0.013	-0.003	18.286	0.010	0.010	0.000	0.000	0.000	0.000
66	D	65	ALA	0	-0.001	0.007	19.391	0.014	0.014	0.000	0.000	0.000	0.000
67	D	66	HIS	1	0.766	0.873	21.261	-0.018	-0.018	0.000	0.000	0.000	0.000
68	D	67	LEU	0	0.001	-0.001	15.997	0.017	0.017	0.000	0.000	0.000	0.000
69	D	68	PRO	0	0.004	0.001	15.995	-0.017	-0.017	0.000	0.000	0.000	0.000
70	D	69	ASN	0	-0.027	-0.017	11.387	0.052	0.052	0.000	0.000	0.000	0.000
71	D	70	LEU	0	-0.031	0.005	10.778	-0.037	-0.037	0.000	0.000	0.000	0.000
72	D	71	LYS	1	0.976	0.984	5.946	-0.368	-0.368	0.000	0.000	0.000	0.000
73	D	72	LEU	0	-0.029	-0.006	8.356	-0.033	-0.033	0.000	0.000	0.000	0.000
74	D	73	ILE	0	0.036	0.032	11.019	-0.006	-0.006	0.000	0.000	0.000	0.000
75	D	74	SER	0	-0.055	-0.044	11.835	0.017	0.017	0.000	0.000	0.000	0.000
76	D	75	GLN	0	0.007	-0.023	13.904	0.031	0.031	0.000	0.000	0.000	0.000
77	D	76	THR	0	-0.014	-0.037	17.295	-0.003	-0.003	0.000	0.000	0.000	0.000
78	D	77	GLY	0	-0.013	-0.004	19.068	0.037	0.037	0.000	0.000	0.000	0.000
79	D	78	LYS	1	0.922	0.968	20.783	0.150	0.150	0.000	0.000	0.000	0.000
80	D	79	VAL	0	0.035	0.019	20.589	0.007	0.007	0.000	0.000	0.000	0.000
81	D	80	SER	0	-0.118	-0.101	23.076	0.012	0.012	0.000	0.000	0.000	0.000
82	D	81	ASN	0	-0.011	-0.024	26.300	0.000	0.000	0.000	0.000	0.000	0.000
83	D	82	HIS	0	-0.032	0.003	21.413	0.020	0.020	0.000	0.000	0.000	0.000
84	D	83	ILE	0	0.001	0.000	19.785	-0.001	-0.001	0.000	0.000	0.000	0.000
85	D	84	ASP	-1	-0.830	-0.903	23.504	-0.087	-0.087	0.000	0.000	0.000	0.000
86	D	85	VAL	0	0.048	0.007	19.789	0.002	0.002	0.000	0.000	0.000	0.000
87	D	86	PRO	0	0.042	0.018	21.199	0.002	0.002	0.000	0.000	0.000	0.000
88	D	87	LEU	0	-0.047	-0.024	22.935	0.011	0.011	0.000	0.000	0.000	0.000
89	D	88	CYS	0	-0.025	-0.018	17.996	0.008	0.008	0.000	0.000	0.000	0.000
90	D	89	GLU	-1	-0.892	-0.942	18.224	-0.134	-0.134	0.000	0.000	0.000	0.000
91	D	90	ARG	1	0.886	0.949	19.306	0.058	0.058	0.000	0.000	0.000	0.000
92	D	91	TYR	0	-0.100	-0.061	18.960	0.023	0.023	0.000	0.000	0.000	0.000
93	D	92	GLY	0	-0.026	-0.002	16.266	0.017	0.017	0.000	0.000	0.000	0.000
94	D	93	VAL	0	-0.049	-0.015	13.782	-0.009	-0.009	0.000	0.000	0.000	0.000
95	D	94	THR	0	-0.005	-0.004	12.314	-0.003	-0.003	0.000	0.000	0.000	0.000
96	D	95	VAL	0	0.025	0.004	13.851	-0.035	-0.035	0.000	0.000	0.000	0.000
97	D	96	LEU	0	-0.022	0.002	11.339	-0.003	-0.003	0.000	0.000	0.000	0.000
98	D	97	GLU	-1	-0.848	-0.904	15.363	-0.221	-0.221	0.000	0.000	0.000	0.000
99	D	98	GLY	0	0.037	0.015	17.758	-0.032	-0.032	0.000	0.000	0.000	0.000
100	D	99	ILE	0	-0.027	-0.021	19.571	0.031	0.031	0.000	0.000	0.000	0.000
101	D	100	GLY	0	-0.022	-0.021	23.291	0.000	0.000	0.000	0.000	0.000	0.000
102	D	101	SER	0	0.031	-0.008	26.293	0.003	0.003	0.000	0.000	0.000	0.000
103	D	102	PRO	0	-0.034	-0.016	28.366	0.004	0.004	0.000	0.000	0.000	0.000
104	D	103	VAL	0	-0.008	-0.007	30.826	0.008	0.008	0.000	0.000	0.000	0.000
105	D	104	ALA	0	0.087	0.051	29.358	0.007	0.007	0.000	0.000	0.000	0.000
106	D	105	PRO	0	0.035	0.009	30.061	0.008	0.008	0.000	0.000	0.000	0.000
107	D	106	ALA	0	-0.034	-0.018	32.982	0.008	0.008	0.000	0.000	0.000	0.000
108	D	107	GLU	-1	-0.920	-0.959	34.627	-0.104	-0.104	0.000	0.000	0.000	0.000
109	D	108	LEU	0	-0.034	0.002	33.465	0.007	0.007	0.000	0.000	0.000	0.000
110	D	109	CYS	0	0.004	-0.009	35.908	0.007	0.007	0.000	0.000	0.000	0.000
111	D	110	TRP	0	-0.005	-0.004	38.503	0.005	0.005	0.000	0.000	0.000	0.000
112	D	111	SER	0	-0.007	0.002	38.363	0.006	0.006	0.000	0.000	0.000	0.000
113	D	112	LEU	0	0.026	0.014	37.825	0.004	0.004	0.000	0.000	0.000	0.000
114	D	113	ILE	0	0.027	0.020	41.288	0.005	0.005	0.000	0.000	0.000	0.000
115	D	114	LEU	0	-0.028	0.004	43.611	0.004	0.004	0.000	0.000	0.000	0.000
116	D	115	ALA	0	-0.002	0.002	42.830	0.003	0.003	0.000	0.000	0.000	0.000
117	D	116	ALA	0	0.042	0.012	44.850	0.003	0.003	0.000	0.000	0.000	0.000
118	D	117	SER	0	-0.049	-0.029	46.659	0.003	0.003	0.000	0.000	0.000	0.000
119	D	118	ARG	1	0.879	0.938	48.544	0.046	0.046	0.000	0.000	0.000	0.000
120	D	119	HIS	0	0.048	0.033	48.829	0.000	0.000	0.000	0.000	0.000	0.000
121	D	120	LEU	0	-0.002	-0.006	43.723	0.001	0.001	0.000	0.000	0.000	0.000
122	D	121	PRO	0	0.024	0.002	42.910	0.001	0.001	0.000	0.000	0.000	0.000
123	D	122	SER	0	0.064	0.032	44.822	0.001	0.001	0.000	0.000	0.000	0.000
124	D	123	TYR	0	-0.032	-0.009	48.155	0.002	0.002	0.000	0.000	0.000	0.000
125	D	124	ILE	0	-0.035	-0.011	43.717	0.001	0.001	0.000	0.000	0.000	0.000
126	D	125	GLU	-1	-0.914	-0.954	45.315	-0.028	-0.028	0.000	0.000	0.000	0.000
127	D	126	GLN	0	0.016	0.000	46.588	0.003	0.003	0.000	0.000	0.000	0.000
128	D	127	LEU	0	-0.040	-0.006	48.393	0.001	0.001	0.000	0.000	0.000	0.000
129	D	128	HIS	0	-0.090	-0.055	44.487	0.000	0.000	0.000	0.000	0.000	0.000
130	D	129	ALA	0	-0.028	0.003	48.102	0.001	0.001	0.000	0.000	0.000	0.000
131	D	130	GLY	0	-0.027	-0.004	50.368	0.002	0.002	0.000	0.000	0.000	0.000
132	D	131	HIS	0	-0.036	-0.015	53.076	0.001	0.001	0.000	0.000	0.000	0.000
133	D	132	TRP	0	0.003	-0.008	52.994	-0.002	-0.002	0.000	0.000	0.000	0.000
134	D	133	GLN	0	-0.043	-0.026	54.105	0.000	0.000	0.000	0.000	0.000	0.000
135	D	134	GLN	0	0.030	0.020	54.259	0.001	0.001	0.000	0.000	0.000	0.000
136	D	135	ASN	0	-0.015	-0.028	51.770	0.000	0.000	0.000	0.000	0.000	0.000
137	D	136	GLY	0	0.057	0.026	52.417	-0.001	-0.001	0.000	0.000	0.000	0.000
138	D	137	GLY	0	-0.027	-0.012	54.140	0.001	0.001	0.000	0.000	0.000	0.000
139	D	138	LEU	0	0.014	0.009	50.694	0.000	0.000	0.000	0.000	0.000	0.000
140	D	139	GLY	0	-0.003	0.016	55.295	0.000	0.000	0.000	0.000	0.000	0.000
141	D	140	LEU	0	-0.008	-0.012	55.909	-0.001	-0.001	0.000	0.000	0.000	0.000
142	D	141	GLY	0	0.034	0.033	53.349	0.000	0.000	0.000	0.000	0.000	0.000
143	D	142	ARG	1	0.925	0.945	51.437	0.042	0.042	0.000	0.000	0.000	0.000
144	D	143	THR	0	-0.040	-0.023	52.579	-0.002	-0.002	0.000	0.000	0.000	0.000
145	D	144	LEU	0	0.028	-0.001	47.307	0.001	0.001	0.000	0.000	0.000	0.000
146	D	145	SER	0	0.008	0.010	51.906	0.000	0.000	0.000	0.000	0.000	0.000
147	D	146	GLY	0	-0.004	-0.004	54.428	0.002	0.002	0.000	0.000	0.000	0.000
148	D	147	ARG	1	0.857	0.941	53.370	0.038	0.038	0.000	0.000	0.000	0.000
149	D	148	THR	0	0.015	0.002	53.448	-0.002	-0.002	0.000	0.000	0.000	0.000
150	D	149	LEU	0	-0.015	-0.015	45.864	0.000	0.000	0.000	0.000	0.000	0.000
151	D	150	GLY	0	0.000	-0.005	49.664	0.000	0.000	0.000	0.000	0.000	0.000
152	D	151	ILE	0	-0.012	-0.009	43.918	-0.002	-0.002	0.000	0.000	0.000	0.000
153	D	152	TRP	0	0.060	0.029	44.410	0.001	0.001	0.000	0.000	0.000	0.000
154	D	153	GLY	0	-0.035	-0.023	41.165	0.000	0.000	0.000	0.000	0.000	0.000
155	D	154	LEU	0	0.056	0.025	41.729	-0.003	-0.003	0.000	0.000	0.000	0.000
156	D	155	GLY	0	0.015	0.007	37.900	-0.002	-0.002	0.000	0.000	0.000	0.000
157	D	156	LYS	1	0.965	0.956	31.136	0.138	0.138	0.000	0.000	0.000	0.000
158	D	157	ILE	0	0.017	0.010	32.786	0.000	0.000	0.000	0.000	0.000	0.000
159	D	158	GLY	0	0.069	0.039	36.948	0.002	0.002	0.000	0.000	0.000	0.000
160	D	159	GLN	0	-0.061	-0.036	39.984	0.003	0.003	0.000	0.000	0.000	0.000
161	D	160	ARG	1	0.967	0.995	34.650	0.116	0.116	0.000	0.000	0.000	0.000
162	D	161	ILE	0	0.012	0.018	39.012	0.002	0.002	0.000	0.000	0.000	0.000
163	D	162	ALA	0	0.030	0.012	41.969	0.003	0.003	0.000	0.000	0.000	0.000
164	D	163	GLN	0	-0.008	-0.006	41.300	0.000	0.000	0.000	0.000	0.000	0.000
165	D	164	PHE	0	-0.042	-0.017	38.466	0.001	0.001	0.000	0.000	0.000	0.000
166	D	165	GLY	0	0.072	0.013	44.514	0.003	0.003	0.000	0.000	0.000	0.000
167	D	166	HIS	0	0.010	0.017	47.533	0.003	0.003	0.000	0.000	0.000	0.000
168	D	167	VAL	0	-0.010	-0.003	46.796	0.002	0.002	0.000	0.000	0.000	0.000
169	D	168	PHE	0	-0.050	-0.028	45.307	0.002	0.002	0.000	0.000	0.000	0.000
170	D	169	GLY	0	0.007	0.008	49.965	0.002	0.002	0.000	0.000	0.000	0.000
171	D	170	MET	0	-0.065	-0.010	49.521	0.001	0.001	0.000	0.000	0.000	0.000
172	D	171	PRO	0	0.000	0.010	52.153	-0.002	-0.002	0.000	0.000	0.000	0.000
173	D	172	ILE	0	-0.002	0.020	48.277	-0.001	-0.001	0.000	0.000	0.000	0.000
174	D	173	LEU	0	0.025	0.016	51.038	0.001	0.001	0.000	0.000	0.000	0.000
175	D	174	VAL	0	0.006	-0.006	47.380	-0.002	-0.002	0.000	0.000	0.000	0.000
176	D	175	TRP	0	0.025	0.024	48.677	0.003	0.003	0.000	0.000	0.000	0.000
177	D	176	GLY	0	0.049	0.020	46.843	-0.003	-0.003	0.000	0.000	0.000	0.000
178	D	177	SER	0	0.007	0.016	45.218	0.002	0.002	0.000	0.000	0.000	0.000
179	D	178	GLU	-1	-0.863	-0.943	47.883	-0.043	-0.043	0.000	0.000	0.000	0.000
180	D	179	ALA	0	0.015	0.014	46.018	-0.001	-0.001	0.000	0.000	0.000	0.000
181	D	180	SER	0	-0.050	-0.038	44.751	-0.003	-0.003	0.000	0.000	0.000	0.000
182	D	181	ARG	1	0.926	0.957	46.358	0.044	0.044	0.000	0.000	0.000	0.000
183	D	182	GLN	0	-0.019	0.000	49.638	0.002	0.002	0.000	0.000	0.000	0.000
184	D	183	LYS	1	0.950	0.981	42.900	0.075	0.075	0.000	0.000	0.000	0.000
185	D	184	ALA	0	-0.016	-0.033	47.667	-0.001	-0.001	0.000	0.000	0.000	0.000
186	D	185	LEU	0	0.010	0.010	48.973	0.000	0.000	0.000	0.000	0.000	0.000
187	D	186	GLU	-1	-0.912	-0.944	48.797	-0.058	-0.058	0.000	0.000	0.000	0.000
188	D	187	LEU	0	-0.117	-0.058	45.042	-0.002	-0.002	0.000	0.000	0.000	0.000
189	D	188	GLY	0	0.001	0.018	49.476	0.000	0.000	0.000	0.000	0.000	0.000
190	D	189	TYR	0	-0.057	-0.033	46.122	0.001	0.001	0.000	0.000	0.000	0.000
191	D	190	GLN	0	0.029	0.004	52.305	0.000	0.000	0.000	0.000	0.000	0.000
192	D	191	ALA	0	-0.013	-0.011	52.544	-0.002	-0.002	0.000	0.000	0.000	0.000
193	D	192	ALA	0	-0.038	-0.021	53.236	0.002	0.002	0.000	0.000	0.000	0.000
194	D	193	ALA	0	0.004	-0.009	55.033	-0.001	-0.001	0.000	0.000	0.000	0.000
195	D	194	ASP	-1	-0.868	-0.948	55.501	-0.033	-0.033	0.000	0.000	0.000	0.000
196	D	195	LYS	1	0.871	0.937	50.448	0.036	0.036	0.000	0.000	0.000	0.000
197	D	196	ALA	0	0.039	0.022	53.955	0.000	0.000	0.000	0.000	0.000	0.000
198	D	197	GLU	-1	-0.853	-0.932	57.042	-0.036	-0.036	0.000	0.000	0.000	0.000
199	D	198	PHE	0	-0.064	-0.039	48.094	-0.001	-0.001	0.000	0.000	0.000	0.000
200	D	199	PHE	0	-0.007	-0.022	48.587	-0.001	-0.001	0.000	0.000	0.000	0.000
201	D	200	ALA	0	0.037	0.037	53.823	0.000	0.000	0.000	0.000	0.000	0.000
202	D	201	LYS	1	0.881	0.935	56.360	0.034	0.034	0.000	0.000	0.000	0.000
203	D	202	ALA	0	-0.017	0.003	51.381	0.000	0.000	0.000	0.000	0.000	0.000
204	D	203	ASP	-1	-0.872	-0.925	53.424	-0.037	-0.037	0.000	0.000	0.000	0.000
205	D	204	VAL	0	-0.020	-0.009	47.166	0.000	0.000	0.000	0.000	0.000	0.000
206	D	205	LEU	0	0.001	0.014	46.964	-0.001	-0.001	0.000	0.000	0.000	0.000
207	D	206	SER	0	0.017	-0.006	41.962	0.000	0.000	0.000	0.000	0.000	0.000
208	D	207	LEU	0	-0.009	-0.002	41.679	0.000	0.000	0.000	0.000	0.000	0.000
209	D	208	HIS	0	0.002	0.010	38.294	-0.001	-0.001	0.000	0.000	0.000	0.000
210	D	209	LEU	0	-0.012	0.007	39.114	-0.003	-0.003	0.000	0.000	0.000	0.000
211	D	210	ARG	1	0.970	0.980	33.403	0.089	0.089	0.000	0.000	0.000	0.000
212	D	211	LEU	0	0.041	0.029	35.002	0.004	0.004	0.000	0.000	0.000	0.000
213	D	212	ASN	0	-0.007	-0.016	35.248	-0.001	-0.001	0.000	0.000	0.000	0.000
214	D	213	ASP	-1	-0.858	-0.942	37.490	-0.045	-0.045	0.000	0.000	0.000	0.000
215	D	214	ALA	0	-0.054	-0.010	40.284	0.003	0.003	0.000	0.000	0.000	0.000
216	D	215	THR	0	-0.049	-0.043	39.272	0.002	0.002	0.000	0.000	0.000	0.000
217	D	216	ARG	1	0.987	0.997	36.051	0.049	0.049	0.000	0.000	0.000	0.000
218	D	217	GLY	0	-0.001	0.001	41.741	0.002	0.002	0.000	0.000	0.000	0.000
219	D	218	ILE	0	-0.068	-0.013	44.182	0.002	0.002	0.000	0.000	0.000	0.000
220	D	219	VAL	0	-0.084	-0.044	45.251	0.001	0.001	0.000	0.000	0.000	0.000
221	D	220	THR	0	0.049	0.013	47.506	0.001	0.001	0.000	0.000	0.000	0.000
222	D	221	LYS	1	0.986	0.962	50.268	0.023	0.023	0.000	0.000	0.000	0.000
223	D	222	GLN	0	-0.012	-0.020	51.997	-0.001	-0.001	0.000	0.000	0.000	0.000
224	D	223	ASP	-1	-0.792	-0.879	51.062	-0.035	-0.035	0.000	0.000	0.000	0.000
225	D	224	LEU	0	0.011	0.001	48.120	0.000	0.000	0.000	0.000	0.000	0.000
226	D	225	LEU	0	-0.036	-0.018	52.247	0.000	0.000	0.000	0.000	0.000	0.000
227	D	226	ALA	0	-0.010	0.018	55.645	0.001	0.001	0.000	0.000	0.000	0.000
228	D	227	MET	0	-0.084	-0.018	50.149	-0.001	-0.001	0.000	0.000	0.000	0.000
229	D	228	LYS	1	0.930	0.973	55.473	0.037	0.037	0.000	0.000	0.000	0.000
230	D	229	PRO	0	-0.009	0.011	56.031	-0.001	-0.001	0.000	0.000	0.000	0.000
231	D	230	ASP	-1	-0.867	-0.939	56.050	-0.032	-0.032	0.000	0.000	0.000	0.000
232	D	231	SER	0	-0.088	-0.054	52.599	-0.002	-0.002	0.000	0.000	0.000	0.000
233	D	232	LEU	0	-0.009	0.004	46.238	0.000	0.000	0.000	0.000	0.000	0.000
234	D	233	PHE	0	-0.005	-0.011	44.158	-0.002	-0.002	0.000	0.000	0.000	0.000
235	D	234	VAL	0	0.021	-0.001	41.534	0.000	0.000	0.000	0.000	0.000	0.000
236	D	235	ASN	0	0.005	-0.020	39.641	-0.005	-0.005	0.000	0.000	0.000	0.000
237	D	236	THR	0	0.052	0.013	36.242	0.000	0.000	0.000	0.000	0.000	0.000
238	D	237	SER	0	-0.073	-0.025	35.338	-0.008	-0.008	0.000	0.000	0.000	0.000
239	D	238	ARG	1	0.947	0.953	31.289	0.076	0.076	0.000	0.000	0.000	0.000
240	D	239	ALA	0	0.065	0.058	36.563	0.002	0.002	0.000	0.000	0.000	0.000
241	D	240	GLU	-1	-0.816	-0.915	35.931	-0.055	-0.055	0.000	0.000	0.000	0.000
242	D	241	LEU	0	-0.071	-0.030	39.036	0.002	0.002	0.000	0.000	0.000	0.000
243	D	242	VAL	0	-0.067	-0.029	41.662	0.002	0.002	0.000	0.000	0.000	0.000
244	D	243	GLU	-1	-0.847	-0.915	43.828	-0.028	-0.028	0.000	0.000	0.000	0.000
245	D	244	SER	0	-0.004	-0.022	43.181	0.001	0.001	0.000	0.000	0.000	0.000
246	D	245	GLY	0	0.026	0.019	44.905	0.002	0.002	0.000	0.000	0.000	0.000
247	D	246	ALA	0	-0.033	-0.014	46.772	0.001	0.001	0.000	0.000	0.000	0.000
248	D	247	LEU	0	0.018	-0.003	44.048	0.001	0.001	0.000	0.000	0.000	0.000
249	D	248	TYR	0	0.061	0.024	46.312	0.001	0.001	0.000	0.000	0.000	0.000
250	D	249	SER	0	-0.012	0.000	48.008	0.001	0.001	0.000	0.000	0.000	0.000
251	D	250	VAL	0	-0.014	-0.020	51.256	0.001	0.001	0.000	0.000	0.000	0.000
252	D	251	MET	0	-0.034	-0.006	48.063	0.000	0.000	0.000	0.000	0.000	0.000
253	D	252	GLN	0	-0.002	0.003	51.326	0.001	0.001	0.000	0.000	0.000	0.000
254	D	253	ALA	0	-0.017	0.004	52.795	0.001	0.001	0.000	0.000	0.000	0.000
255	D	254	ASN	0	-0.044	-0.020	54.969	0.001	0.001	0.000	0.000	0.000	0.000
256	D	255	PRO	0	0.044	0.011	54.286	-0.002	-0.002	0.000	0.000	0.000	0.000
257	D	256	MET	0	-0.042	-0.004	55.046	-0.001	-0.001	0.000	0.000	0.000	0.000
258	D	257	ARG	1	0.844	0.941	51.427	0.032	0.032	0.000	0.000	0.000	0.000
259	D	258	GLN	0	0.022	-0.008	49.011	0.000	0.000	0.000	0.000	0.000	0.000
260	D	259	ALA	0	-0.009	-0.016	45.673	-0.001	-0.001	0.000	0.000	0.000	0.000
261	D	260	ALA	0	-0.010	0.005	42.445	0.000	0.000	0.000	0.000	0.000	0.000
262	D	261	VAL	0	-0.015	-0.013	39.789	-0.002	-0.002	0.000	0.000	0.000	0.000
263	D	262	ASP	-1	-0.791	-0.898	33.771	-0.088	-0.088	0.000	0.000	0.000	0.000
264	D	263	VAL	0	-0.063	-0.020	33.506	-0.004	-0.004	0.000	0.000	0.000	0.000
265	D	264	TYR	0	-0.040	-0.051	35.027	0.006	0.006	0.000	0.000	0.000	0.000
266	D	265	GLU	-1	-0.871	-0.932	35.709	-0.038	-0.038	0.000	0.000	0.000	0.000
267	D	266	ASN	0	-0.027	-0.005	34.373	0.000	0.000	0.000	0.000	0.000	0.000
268	D	267	GLU	-1	-0.783	-0.857	31.057	-0.077	-0.077	0.000	0.000	0.000	0.000
269	D	268	PRO	0	0.016	-0.017	28.656	-0.001	-0.001	0.000	0.000	0.000	0.000
270	D	269	ALA	0	0.021	0.049	31.562	0.005	0.005	0.000	0.000	0.000	0.000
271	D	270	LEU	0	-0.026	-0.027	32.772	-0.002	-0.002	0.000	0.000	0.000	0.000
272	D	271	PRO	0	0.050	0.010	36.732	0.001	0.001	0.000	0.000	0.000	0.000
273	D	272	ASN	0	-0.047	-0.032	37.426	-0.001	-0.001	0.000	0.000	0.000	0.000
274	D	273	ASN	0	-0.020	0.000	35.131	0.000	0.000	0.000	0.000	0.000	0.000
275	D	274	GLU	-1	-0.811	-0.898	38.779	-0.038	-0.038	0.000	0.000	0.000	0.000
276	D	275	PRO	0	0.043	0.011	40.754	0.000	0.000	0.000	0.000	0.000	0.000
277	D	276	LEU	0	-0.009	0.000	41.939	0.001	0.001	0.000	0.000	0.000	0.000
278	D	277	LEU	0	-0.020	-0.009	38.334	-0.001	-0.001	0.000	0.000	0.000	0.000
279	D	278	SER	0	-0.116	-0.056	42.859	0.001	0.001	0.000	0.000	0.000	0.000
280	D	279	LEU	0	-0.033	-0.017	46.269	0.002	0.002	0.000	0.000	0.000	0.000
281	D	280	PRO	0	0.035	0.023	47.065	-0.002	-0.002	0.000	0.000	0.000	0.000
282	D	281	ASN	0	-0.053	-0.029	48.912	-0.001	-0.001	0.000	0.000	0.000	0.000
283	D	282	VAL	0	-0.018	-0.018	43.644	-0.002	-0.002	0.000	0.000	0.000	0.000
284	D	283	LEU	0	-0.023	0.005	40.769	0.000	0.000	0.000	0.000	0.000	0.000
285	D	284	CYS	0	0.002	0.000	39.231	-0.002	-0.002	0.000	0.000	0.000	0.000
286	D	285	ALA	0	-0.005	0.002	35.777	0.000	0.000	0.000	0.000	0.000	0.000
287	D	286	PRO	0	0.016	0.010	31.714	0.001	0.001	0.000	0.000	0.000	0.000
288	D	287	HIS	1	0.821	0.887	30.308	0.086	0.086	0.000	0.000	0.000	0.000
289	D	288	LEU	0	0.000	-0.028	30.076	-0.009	-0.009	0.000	0.000	0.000	0.000
290	D	289	GLY	0	-0.016	-0.006	31.294	-0.005	-0.005	0.000	0.000	0.000	0.000
291	D	290	TYR	0	0.001	0.008	24.589	-0.006	-0.006	0.000	0.000	0.000	0.000
292	D	291	VAL	0	-0.001	0.014	26.007	-0.018	-0.018	0.000	0.000	0.000	0.000
293	D	292	GLU	-1	-0.744	-0.863	26.195	-0.151	-0.151	0.000	0.000	0.000	0.000
294	D	293	LYS	1	0.892	0.955	22.692	0.195	0.195	0.000	0.000	0.000	0.000
295	D	294	ASN	0	0.014	-0.022	24.043	-0.027	-0.027	0.000	0.000	0.000	0.000
296	D	295	SER	0	-0.091	-0.058	24.225	-0.023	-0.023	0.000	0.000	0.000	0.000
297	D	296	TYR	0	0.043	0.004	21.100	-0.015	-0.015	0.000	0.000	0.000	0.000
298	D	297	GLU	-1	-0.711	-0.842	19.523	-0.332	-0.332	0.000	0.000	0.000	0.000
299	D	298	ILE	0	-0.026	-0.006	19.234	-0.037	-0.037	0.000	0.000	0.000	0.000
300	D	299	TYR	0	-0.077	-0.048	19.712	-0.020	-0.020	0.000	0.000	0.000	0.000
301	D	300	PHE	0	0.027	-0.017	15.247	-0.019	-0.019	0.000	0.000	0.000	0.000
302	D	301	GLN	0	0.003	0.022	14.679	-0.044	-0.044	0.000	0.000	0.000	0.000
303	D	302	ALA	0	-0.001	0.003	14.760	-0.066	-0.066	0.000	0.000	0.000	0.000
304	D	303	ALA	0	0.003	0.004	14.317	-0.056	-0.056	0.000	0.000	0.000	0.000
305	D	304	PHE	0	0.058	0.003	10.653	-0.063	-0.063	0.000	0.000	0.000	0.000
306	D	305	GLU	-1	-0.891	-0.946	9.814	-0.787	-0.787	0.000	0.000	0.000	0.000
307	D	306	ASN	0	-0.043	-0.022	10.272	-0.140	-0.140	0.000	0.000	0.000	0.000
308	D	307	VAL	0	0.014	0.016	6.087	-0.018	-0.018	0.000	0.000	0.000	0.000
309	D	308	VAL	0	-0.001	0.006	5.941	-0.318	-0.318	0.000	0.000	0.000	0.000
310	D	309	LYS	1	0.911	0.942	6.238	0.421	0.421	0.000	0.000	0.000	0.000
311	D	310	PHE	0	0.017	0.001	6.275	0.016	0.016	0.000	0.000	0.000	0.000
312	D	311	ALA	0	-0.032	-0.015	2.131	-0.274	-0.031	1.395	-0.420	-1.219	0.000
313	D	312	HIS	0	-0.027	-0.003	2.886	-2.863	-1.079	0.241	-0.933	-1.092	-0.011
314	D	313	SER	0	-0.087	-0.030	4.847	0.578	0.657	-0.001	-0.002	-0.077	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:0:MET)