FMO DATABASE

FMODB ID: V5421

Calculation Name: 4EGF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4EGF

Chain ID: A

ChEMBL ID:

UniProt ID: A0QXD6

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	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	257
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2961302.550481
FMO2-HF: Nuclear repulsion	2868937.541375
FMO2-HF: Total energy	-92365.009106
FMO2-MP2: Total energy	-92634.185283

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:6:ASP)

Summations of interaction energy for fragment #1(A:6:ASP)

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.
66.909	71.691	6.528	-5.614	-5.694	-0.027

Interaction energy analysis for fragmet #1(A:6:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.866 / q_NPA : -0.922

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	8	TYR	0	-0.038	-0.034	2.942	-3.448	0.005	0.035	-1.780	-1.708	0.010
4	A	9	ALA	0	-0.007	-0.015	6.914	-3.975	-3.975	0.000	0.000	0.000	0.000
5	A	10	GLY	0	0.007	0.001	9.202	0.012	0.012	0.000	0.000	0.000	0.000
6	A	11	VAL	0	0.038	0.013	11.707	-0.656	-0.656	0.000	0.000	0.000	0.000
7	A	12	LEU	0	-0.013	-0.009	6.729	-0.953	-0.953	0.000	0.000	0.000	0.000
8	A	13	ARG	1	0.729	0.867	10.283	-23.995	-23.995	0.000	0.000	0.000	0.000
9	A	14	LEU	0	-0.002	-0.015	11.163	-1.138	-1.138	0.000	0.000	0.000	0.000
10	A	15	ASP	-1	-0.780	-0.873	14.165	19.343	19.343	0.000	0.000	0.000	0.000
11	A	16	GLY	0	-0.049	-0.023	16.908	-0.730	-0.730	0.000	0.000	0.000	0.000
12	A	17	LYS	1	0.928	0.984	16.387	-15.817	-15.817	0.000	0.000	0.000	0.000
13	A	18	ARG	1	0.818	0.892	18.149	-11.633	-11.633	0.000	0.000	0.000	0.000
14	A	19	ALA	0	0.033	0.010	16.603	-0.238	-0.238	0.000	0.000	0.000	0.000
15	A	20	LEU	0	-0.001	0.003	18.542	-0.075	-0.075	0.000	0.000	0.000	0.000
16	A	21	ILE	0	0.010	0.015	14.200	0.196	0.196	0.000	0.000	0.000	0.000
17	A	22	THR	0	0.004	-0.025	18.150	-0.306	-0.306	0.000	0.000	0.000	0.000
18	A	23	GLY	0	0.000	-0.008	18.723	0.478	0.478	0.000	0.000	0.000	0.000
19	A	24	ALA	0	0.021	0.003	17.174	0.497	0.497	0.000	0.000	0.000	0.000
20	A	25	THR	0	-0.029	-0.007	17.203	0.600	0.600	0.000	0.000	0.000	0.000
21	A	26	LYS	1	0.977	0.996	17.694	-13.285	-13.285	0.000	0.000	0.000	0.000
22	A	27	GLY	0	0.031	0.002	15.288	0.245	0.245	0.000	0.000	0.000	0.000
23	A	28	ILE	0	0.033	0.010	12.045	0.641	0.641	0.000	0.000	0.000	0.000
24	A	29	GLY	0	0.042	0.025	12.527	0.867	0.867	0.000	0.000	0.000	0.000
25	A	30	ALA	0	-0.032	-0.015	14.120	0.422	0.422	0.000	0.000	0.000	0.000
26	A	31	ASP	-1	-0.857	-0.938	7.672	28.823	28.823	0.000	0.000	0.000	0.000
27	A	32	ILE	0	0.045	0.028	9.091	1.528	1.528	0.000	0.000	0.000	0.000
28	A	33	ALA	0	0.003	0.005	10.655	0.525	0.525	0.000	0.000	0.000	0.000
29	A	34	ARG	1	0.902	0.945	9.074	-22.455	-22.455	0.000	0.000	0.000	0.000
30	A	35	ALA	0	0.011	0.027	6.871	0.898	0.898	0.000	0.000	0.000	0.000
31	A	36	PHE	0	0.033	-0.013	7.945	0.291	0.291	0.000	0.000	0.000	0.000
32	A	37	ALA	0	-0.013	0.005	11.259	-0.402	-0.402	0.000	0.000	0.000	0.000
33	A	38	ALA	0	-0.010	-0.002	7.710	-0.101	-0.101	0.000	0.000	0.000	0.000
34	A	39	ALA	0	-0.048	-0.028	9.229	0.609	0.609	0.000	0.000	0.000	0.000
35	A	40	GLY	0	0.003	0.010	10.595	-0.955	-0.955	0.000	0.000	0.000	0.000
36	A	41	ALA	0	-0.019	0.008	13.703	-1.411	-1.411	0.000	0.000	0.000	0.000
37	A	42	ARG	1	0.834	0.916	15.603	-13.244	-13.244	0.000	0.000	0.000	0.000
38	A	43	LEU	0	0.008	0.000	14.496	-0.146	-0.146	0.000	0.000	0.000	0.000
39	A	44	VAL	0	0.004	0.009	18.781	-0.667	-0.667	0.000	0.000	0.000	0.000
40	A	45	LEU	0	-0.018	-0.001	17.056	0.347	0.347	0.000	0.000	0.000	0.000
41	A	46	SER	0	0.023	0.012	20.812	-0.476	-0.476	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.007	-0.028	22.099	0.550	0.550	0.000	0.000	0.000	0.000
43	A	48	ARG	1	0.929	0.985	24.354	-9.926	-9.926	0.000	0.000	0.000	0.000
44	A	49	ASP	-1	-0.773	-0.856	26.152	9.813	9.813	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.024	-0.004	26.142	0.368	0.368	0.000	0.000	0.000	0.000
46	A	51	SER	0	-0.070	-0.057	26.970	0.250	0.250	0.000	0.000	0.000	0.000
47	A	52	GLU	-1	-0.926	-0.972	22.692	12.166	12.166	0.000	0.000	0.000	0.000
48	A	53	LEU	0	-0.023	-0.009	22.007	0.655	0.655	0.000	0.000	0.000	0.000
49	A	54	ASP	-1	-0.880	-0.939	22.275	11.368	11.368	0.000	0.000	0.000	0.000
50	A	55	ALA	0	-0.048	-0.030	21.811	0.191	0.191	0.000	0.000	0.000	0.000
51	A	56	ALA	0	0.018	0.018	18.154	0.603	0.603	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.904	0.947	18.249	-10.898	-10.898	0.000	0.000	0.000	0.000
53	A	58	ARG	1	0.940	0.975	19.965	-11.650	-11.650	0.000	0.000	0.000	0.000
54	A	59	ALA	0	0.033	0.027	16.250	0.272	0.272	0.000	0.000	0.000	0.000
55	A	60	LEU	0	-0.001	-0.008	13.303	0.933	0.933	0.000	0.000	0.000	0.000
56	A	61	GLY	0	0.004	0.005	16.027	0.556	0.556	0.000	0.000	0.000	0.000
57	A	62	GLU	-1	-1.003	-1.002	18.057	14.998	14.998	0.000	0.000	0.000	0.000
58	A	63	GLN	0	-0.077	-0.041	12.513	1.269	1.269	0.000	0.000	0.000	0.000
59	A	64	PHE	0	-0.015	-0.021	9.268	1.480	1.480	0.000	0.000	0.000	0.000
60	A	65	GLY	0	-0.006	0.013	14.706	-0.109	-0.109	0.000	0.000	0.000	0.000
61	A	66	THR	0	-0.029	-0.013	15.369	-0.367	-0.367	0.000	0.000	0.000	0.000
62	A	67	ASP	-1	-0.809	-0.895	17.891	12.673	12.673	0.000	0.000	0.000	0.000
63	A	68	VAL	0	-0.032	-0.022	18.250	0.366	0.366	0.000	0.000	0.000	0.000
64	A	69	HIS	0	-0.010	0.003	20.948	-0.678	-0.678	0.000	0.000	0.000	0.000
65	A	70	THR	0	-0.039	-0.022	22.406	0.258	0.258	0.000	0.000	0.000	0.000
66	A	71	VAL	0	-0.012	-0.007	24.622	-0.461	-0.461	0.000	0.000	0.000	0.000
67	A	72	ALA	0	-0.001	-0.007	26.271	0.289	0.289	0.000	0.000	0.000	0.000
68	A	73	ILE	0	-0.013	-0.017	27.383	-0.305	-0.305	0.000	0.000	0.000	0.000
69	A	74	ASP	-1	-0.836	-0.931	28.291	9.646	9.646	0.000	0.000	0.000	0.000
70	A	75	LEU	0	-0.017	-0.034	25.049	-0.164	-0.164	0.000	0.000	0.000	0.000
71	A	76	ALA	0	-0.027	-0.007	29.184	-0.063	-0.063	0.000	0.000	0.000	0.000
72	A	77	GLU	-1	-0.921	-0.944	31.558	7.845	7.845	0.000	0.000	0.000	0.000
73	A	78	PRO	0	-0.027	-0.031	33.393	0.176	0.176	0.000	0.000	0.000	0.000
74	A	79	ASP	-1	-0.885	-0.952	34.897	8.194	8.194	0.000	0.000	0.000	0.000
75	A	80	ALA	0	0.069	0.053	30.605	0.115	0.115	0.000	0.000	0.000	0.000
76	A	81	PRO	0	-0.050	-0.022	29.092	0.202	0.202	0.000	0.000	0.000	0.000
77	A	82	ALA	0	0.024	0.003	29.874	0.172	0.172	0.000	0.000	0.000	0.000
78	A	83	GLU	-1	-0.852	-0.906	31.939	8.828	8.828	0.000	0.000	0.000	0.000
79	A	84	LEU	0	-0.007	-0.014	24.459	0.141	0.141	0.000	0.000	0.000	0.000
80	A	85	ALA	0	0.027	0.016	27.650	0.254	0.254	0.000	0.000	0.000	0.000
81	A	86	ARG	1	0.951	0.987	28.703	-8.380	-8.380	0.000	0.000	0.000	0.000
82	A	87	ARG	1	0.871	0.912	29.701	-9.322	-9.322	0.000	0.000	0.000	0.000
83	A	88	ALA	0	-0.024	-0.024	24.795	0.143	0.143	0.000	0.000	0.000	0.000
84	A	89	ALA	0	-0.022	-0.003	26.393	0.262	0.262	0.000	0.000	0.000	0.000
85	A	90	GLU	-1	-0.958	-0.993	28.488	8.896	8.896	0.000	0.000	0.000	0.000
86	A	91	ALA	0	-0.064	0.001	25.750	-0.036	-0.036	0.000	0.000	0.000	0.000
87	A	92	PHE	0	-0.015	-0.032	22.071	0.038	0.038	0.000	0.000	0.000	0.000
88	A	93	GLY	0	0.022	0.017	26.783	0.102	0.102	0.000	0.000	0.000	0.000
89	A	94	GLY	0	-0.004	-0.002	27.190	-0.194	-0.194	0.000	0.000	0.000	0.000
90	A	95	LEU	0	-0.065	-0.040	22.244	0.294	0.294	0.000	0.000	0.000	0.000
91	A	96	ASP	-1	-0.744	-0.833	19.862	13.002	13.002	0.000	0.000	0.000	0.000
92	A	97	VAL	0	-0.010	-0.015	15.328	0.206	0.206	0.000	0.000	0.000	0.000
93	A	98	LEU	0	-0.015	0.010	18.765	-0.214	-0.214	0.000	0.000	0.000	0.000
94	A	99	VAL	0	0.010	0.000	14.259	0.303	0.303	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.015	-0.017	17.236	-0.365	-0.365	0.000	0.000	0.000	0.000
96	A	101	ASN	0	-0.049	-0.014	16.510	0.507	0.507	0.000	0.000	0.000	0.000
97	A	102	ALA	0	0.042	0.035	18.634	-0.362	-0.362	0.000	0.000	0.000	0.000
98	A	103	GLY	0	-0.010	-0.032	21.138	0.348	0.348	0.000	0.000	0.000	0.000
99	A	104	ILE	0	-0.060	0.004	22.815	0.082	0.082	0.000	0.000	0.000	0.000
100	A	105	SER	0	-0.001	-0.030	24.787	-0.042	-0.042	0.000	0.000	0.000	0.000
101	A	106	HIS	0	0.028	0.022	26.665	0.039	0.039	0.000	0.000	0.000	0.000
102	A	107	PRO	0	-0.036	0.001	28.167	-0.207	-0.207	0.000	0.000	0.000	0.000
103	A	108	GLN	0	0.088	0.029	30.541	-0.166	-0.166	0.000	0.000	0.000	0.000
104	A	109	PRO	0	0.036	0.030	34.097	0.095	0.095	0.000	0.000	0.000	0.000
105	A	110	VAL	0	0.010	0.002	35.494	-0.078	-0.078	0.000	0.000	0.000	0.000
106	A	111	VAL	0	-0.066	-0.029	36.785	-0.101	-0.101	0.000	0.000	0.000	0.000
107	A	112	ASP	-1	-0.895	-0.936	38.780	7.188	7.188	0.000	0.000	0.000	0.000
108	A	113	THR	0	-0.109	-0.065	35.805	0.173	0.173	0.000	0.000	0.000	0.000
109	A	114	ASP	-1	-0.795	-0.911	37.293	7.360	7.360	0.000	0.000	0.000	0.000
110	A	115	PRO	0	-0.005	-0.014	37.412	0.199	0.199	0.000	0.000	0.000	0.000
111	A	116	GLN	0	0.068	0.047	37.945	0.093	0.093	0.000	0.000	0.000	0.000
112	A	117	LEU	0	-0.030	-0.012	33.872	0.249	0.249	0.000	0.000	0.000	0.000
113	A	118	PHE	0	-0.011	-0.010	33.123	0.387	0.387	0.000	0.000	0.000	0.000
114	A	119	ASP	-1	-0.863	-0.941	33.399	7.938	7.938	0.000	0.000	0.000	0.000
115	A	120	ALA	0	-0.033	-0.011	32.425	0.171	0.171	0.000	0.000	0.000	0.000
116	A	121	THR	0	-0.056	-0.045	28.023	0.395	0.395	0.000	0.000	0.000	0.000
117	A	122	ILE	0	-0.010	0.011	29.038	0.354	0.354	0.000	0.000	0.000	0.000
118	A	123	ALA	0	-0.014	-0.005	30.329	0.177	0.177	0.000	0.000	0.000	0.000
119	A	124	VAL	0	-0.002	-0.014	25.730	0.177	0.177	0.000	0.000	0.000	0.000
120	A	125	ASN	0	-0.036	-0.039	25.054	0.514	0.514	0.000	0.000	0.000	0.000
121	A	126	LEU	0	-0.018	0.004	25.203	0.300	0.300	0.000	0.000	0.000	0.000
122	A	127	ARG	1	0.895	0.943	27.743	-8.458	-8.458	0.000	0.000	0.000	0.000
123	A	128	ALA	0	0.011	0.012	27.659	-0.019	-0.019	0.000	0.000	0.000	0.000
124	A	129	PRO	0	0.030	0.014	23.498	0.024	0.024	0.000	0.000	0.000	0.000
125	A	130	ALA	0	0.019	0.028	25.480	0.136	0.136	0.000	0.000	0.000	0.000
126	A	131	LEU	0	-0.009	-0.015	27.764	-0.095	-0.095	0.000	0.000	0.000	0.000
127	A	132	LEU	0	-0.028	0.002	23.795	-0.114	-0.114	0.000	0.000	0.000	0.000
128	A	133	ALA	0	0.022	-0.001	24.573	0.064	0.064	0.000	0.000	0.000	0.000
129	A	134	SER	0	-0.022	-0.002	26.037	-0.095	-0.095	0.000	0.000	0.000	0.000
130	A	135	ALA	0	-0.032	-0.009	29.517	-0.145	-0.145	0.000	0.000	0.000	0.000
131	A	136	VAL	0	0.013	-0.008	23.933	-0.090	-0.090	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.056	0.028	26.932	0.092	0.092	0.000	0.000	0.000	0.000
133	A	138	LYS	1	0.938	0.970	27.744	-8.414	-8.414	0.000	0.000	0.000	0.000
134	A	139	ALA	0	-0.032	-0.017	28.948	-0.135	-0.135	0.000	0.000	0.000	0.000
135	A	140	MET	0	-0.001	0.006	21.721	-0.061	-0.061	0.000	0.000	0.000	0.000
136	A	141	VAL	0	-0.031	-0.011	27.795	0.002	0.002	0.000	0.000	0.000	0.000
137	A	142	ALA	0	-0.092	-0.043	30.541	-0.155	-0.155	0.000	0.000	0.000	0.000
138	A	143	ALA	0	-0.030	-0.013	28.863	-0.160	-0.160	0.000	0.000	0.000	0.000
139	A	144	GLY	0	0.009	0.013	30.245	-0.110	-0.110	0.000	0.000	0.000	0.000
140	A	145	GLU	-1	-0.987	-0.994	26.114	11.046	11.046	0.000	0.000	0.000	0.000
141	A	146	GLY	0	-0.032	0.002	24.664	0.485	0.485	0.000	0.000	0.000	0.000
142	A	147	GLY	0	0.044	0.005	21.635	-0.114	-0.114	0.000	0.000	0.000	0.000
143	A	148	ALA	0	-0.051	-0.010	17.375	0.068	0.068	0.000	0.000	0.000	0.000
144	A	149	ILE	0	0.013	-0.005	19.248	0.014	0.014	0.000	0.000	0.000	0.000
145	A	150	ILE	0	0.000	-0.009	13.734	0.163	0.163	0.000	0.000	0.000	0.000
146	A	151	THR	0	-0.018	-0.023	17.133	-0.015	-0.015	0.000	0.000	0.000	0.000
147	A	152	VAL	0	0.008	0.002	14.183	0.537	0.537	0.000	0.000	0.000	0.000
148	A	153	ALA	0	-0.007	0.001	16.641	-0.672	-0.672	0.000	0.000	0.000	0.000
149	A	154	SER	0	-0.010	-0.028	18.002	0.112	0.112	0.000	0.000	0.000	0.000
150	A	155	ALA	0	0.050	0.027	18.521	-0.381	-0.381	0.000	0.000	0.000	0.000
151	A	156	ALA	0	-0.031	-0.026	19.893	-0.495	-0.495	0.000	0.000	0.000	0.000
152	A	157	ALA	0	-0.030	-0.014	22.051	-0.464	-0.464	0.000	0.000	0.000	0.000
153	A	158	LEU	0	-0.032	-0.017	20.001	-0.271	-0.271	0.000	0.000	0.000	0.000
154	A	159	ALA	0	0.000	0.003	24.058	-0.336	-0.336	0.000	0.000	0.000	0.000
155	A	160	PRO	0	-0.011	0.008	25.699	0.141	0.141	0.000	0.000	0.000	0.000
156	A	161	LEU	0	0.025	-0.016	24.076	0.138	0.138	0.000	0.000	0.000	0.000
157	A	162	PRO	0	0.030	0.011	27.946	-0.196	-0.196	0.000	0.000	0.000	0.000
158	A	163	ASP	-1	-0.877	-0.926	29.530	9.429	9.429	0.000	0.000	0.000	0.000
159	A	164	HIS	0	-0.058	-0.048	25.543	0.355	0.355	0.000	0.000	0.000	0.000
160	A	165	TYR	0	0.057	0.042	29.177	0.161	0.161	0.000	0.000	0.000	0.000
161	A	166	ALA	0	0.083	0.056	31.035	0.088	0.088	0.000	0.000	0.000	0.000
162	A	167	TYR	0	0.018	0.004	20.638	0.238	0.238	0.000	0.000	0.000	0.000
163	A	168	CYS	0	-0.006	0.004	26.037	0.214	0.214	0.000	0.000	0.000	0.000
164	A	169	THR	0	-0.029	-0.017	27.101	0.062	0.062	0.000	0.000	0.000	0.000
165	A	170	SER	0	-0.036	-0.033	27.035	0.115	0.115	0.000	0.000	0.000	0.000
166	A	171	LYS	1	0.916	0.955	20.161	-12.798	-12.798	0.000	0.000	0.000	0.000
167	A	172	ALA	0	0.038	0.025	24.228	0.299	0.299	0.000	0.000	0.000	0.000
168	A	173	GLY	0	-0.018	-0.002	26.396	-0.056	-0.056	0.000	0.000	0.000	0.000
169	A	174	LEU	0	-0.006	0.005	22.370	-0.044	-0.044	0.000	0.000	0.000	0.000
170	A	175	VAL	0	0.037	0.034	21.339	0.175	0.175	0.000	0.000	0.000	0.000
171	A	176	MET	0	-0.032	-0.005	23.820	0.073	0.073	0.000	0.000	0.000	0.000
172	A	177	ALA	0	0.005	-0.006	26.403	-0.103	-0.103	0.000	0.000	0.000	0.000
173	A	178	THR	0	-0.013	-0.029	20.896	0.019	0.019	0.000	0.000	0.000	0.000
174	A	179	LYS	1	0.859	0.916	23.540	-11.428	-11.428	0.000	0.000	0.000	0.000
175	A	180	VAL	0	-0.010	0.005	25.929	-0.102	-0.102	0.000	0.000	0.000	0.000
176	A	181	LEU	0	0.012	0.011	24.390	-0.116	-0.116	0.000	0.000	0.000	0.000
177	A	182	ALA	0	0.021	0.023	23.869	-0.081	-0.081	0.000	0.000	0.000	0.000
178	A	183	ARG	1	0.884	0.940	25.661	-8.981	-8.981	0.000	0.000	0.000	0.000
179	A	184	GLU	-1	-0.956	-0.997	29.196	8.554	8.554	0.000	0.000	0.000	0.000
180	A	185	LEU	0	-0.009	-0.011	26.632	-0.172	-0.172	0.000	0.000	0.000	0.000
181	A	186	GLY	0	0.030	0.028	26.163	0.138	0.138	0.000	0.000	0.000	0.000
182	A	187	PRO	0	-0.094	-0.048	27.194	0.103	0.103	0.000	0.000	0.000	0.000
183	A	188	HIS	0	-0.007	-0.003	29.161	-0.045	-0.045	0.000	0.000	0.000	0.000
184	A	189	GLY	0	0.023	0.021	25.766	0.101	0.101	0.000	0.000	0.000	0.000
185	A	190	ILE	0	-0.059	-0.023	23.498	0.478	0.478	0.000	0.000	0.000	0.000
186	A	191	ARG	1	0.808	0.911	16.026	-15.844	-15.844	0.000	0.000	0.000	0.000
187	A	192	ALA	0	0.006	0.011	20.475	0.295	0.295	0.000	0.000	0.000	0.000
188	A	193	ASN	0	-0.009	-0.013	16.997	-0.465	-0.465	0.000	0.000	0.000	0.000
189	A	194	SER	0	0.029	0.012	17.559	-0.057	-0.057	0.000	0.000	0.000	0.000
190	A	195	VAL	0	0.026	0.040	11.872	0.377	0.377	0.000	0.000	0.000	0.000
191	A	196	CYS	0	-0.056	-0.035	14.916	-0.610	-0.610	0.000	0.000	0.000	0.000
192	A	197	PRO	0	0.032	0.029	13.208	0.041	0.041	0.000	0.000	0.000	0.000
193	A	198	THR	0	0.020	0.027	14.954	-1.288	-1.288	0.000	0.000	0.000	0.000
194	A	199	VAL	0	-0.001	-0.001	16.158	0.328	0.328	0.000	0.000	0.000	0.000
195	A	200	VAL	0	0.046	0.021	11.808	0.748	0.748	0.000	0.000	0.000	0.000
196	A	201	LEU	0	-0.039	-0.013	13.825	-0.966	-0.966	0.000	0.000	0.000	0.000
197	A	202	THR	0	-0.002	0.004	13.841	0.485	0.485	0.000	0.000	0.000	0.000
198	A	203	GLU	-1	-0.815	-0.920	14.915	15.600	15.600	0.000	0.000	0.000	0.000
199	A	204	MET	0	-0.064	-0.054	17.529	-0.627	-0.627	0.000	0.000	0.000	0.000
200	A	205	GLY	0	0.018	0.012	18.213	-0.654	-0.654	0.000	0.000	0.000	0.000
201	A	206	GLN	0	0.052	0.023	17.787	0.181	0.181	0.000	0.000	0.000	0.000
202	A	207	ARG	1	0.919	0.964	19.591	-13.183	-13.183	0.000	0.000	0.000	0.000
203	A	208	VAL	0	-0.057	-0.023	22.516	-0.495	-0.495	0.000	0.000	0.000	0.000
204	A	209	TRP	0	-0.022	-0.032	20.867	-0.577	-0.577	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.010	0.016	22.852	0.173	0.173	0.000	0.000	0.000	0.000
206	A	211	ASP	-1	-0.924	-0.962	23.759	10.047	10.047	0.000	0.000	0.000	0.000
207	A	212	GLU	-1	-0.836	-0.918	25.611	12.109	12.109	0.000	0.000	0.000	0.000
208	A	213	ALA	0	-0.009	-0.013	27.352	0.038	0.038	0.000	0.000	0.000	0.000
209	A	214	LYS	1	0.877	0.953	25.895	-10.966	-10.966	0.000	0.000	0.000	0.000
210	A	215	SER	0	0.018	0.003	22.514	0.057	0.057	0.000	0.000	0.000	0.000
211	A	216	ALA	0	0.025	0.022	23.968	0.301	0.301	0.000	0.000	0.000	0.000
212	A	217	PRO	0	-0.020	-0.016	25.823	0.150	0.150	0.000	0.000	0.000	0.000
213	A	218	MET	0	-0.033	-0.006	21.855	-0.167	-0.167	0.000	0.000	0.000	0.000
214	A	219	ILE	0	0.008	-0.007	19.970	0.362	0.362	0.000	0.000	0.000	0.000
215	A	220	ALA	0	-0.013	0.001	22.207	0.220	0.220	0.000	0.000	0.000	0.000
216	A	221	ARG	1	0.913	0.963	23.701	-11.276	-11.276	0.000	0.000	0.000	0.000
217	A	222	ILE	0	-0.049	-0.016	17.127	0.160	0.160	0.000	0.000	0.000	0.000
218	A	223	PRO	0	-0.002	0.009	19.687	0.191	0.191	0.000	0.000	0.000	0.000
219	A	224	LEU	0	-0.034	-0.018	13.202	0.065	0.065	0.000	0.000	0.000	0.000
220	A	225	GLY	0	-0.007	0.009	17.091	0.569	0.569	0.000	0.000	0.000	0.000
221	A	226	ARG	1	0.782	0.867	9.873	-24.567	-24.567	0.000	0.000	0.000	0.000
222	A	227	PHE	0	-0.015	-0.009	15.636	-0.088	-0.088	0.000	0.000	0.000	0.000
223	A	228	ALA	0	0.018	0.022	10.960	0.969	0.969	0.000	0.000	0.000	0.000
224	A	229	VAL	0	0.016	0.001	7.727	-1.673	-1.673	0.000	0.000	0.000	0.000
225	A	230	PRO	0	-0.018	-0.031	8.871	0.608	0.608	0.000	0.000	0.000	0.000
226	A	231	HIS	0	0.067	0.036	2.910	-6.228	-5.061	0.165	-0.436	-0.896	0.003
227	A	232	GLU	-1	-0.750	-0.823	4.678	28.419	28.459	-0.001	-0.005	-0.033	0.000
228	A	233	VAL	0	-0.015	-0.014	6.136	-1.754	-1.754	0.000	0.000	0.000	0.000
229	A	234	SER	0	-0.027	-0.039	5.951	-1.806	-1.806	0.000	0.000	0.000	0.000
230	A	235	ASP	-1	-0.791	-0.870	2.054	38.718	38.815	6.330	-3.382	-3.044	-0.040
231	A	236	ALA	0	-0.026	-0.005	4.826	-1.167	-1.142	-0.001	-0.011	-0.013	0.000
232	A	237	VAL	0	-0.033	-0.014	8.426	-1.443	-1.443	0.000	0.000	0.000	0.000
233	A	238	VAL	0	0.042	0.008	6.777	-1.261	-1.261	0.000	0.000	0.000	0.000
234	A	239	TRP	0	-0.024	-0.012	8.033	-1.465	-1.465	0.000	0.000	0.000	0.000
235	A	240	LEU	0	-0.021	-0.010	9.618	-1.517	-1.517	0.000	0.000	0.000	0.000
236	A	241	ALA	0	0.010	0.021	12.066	-1.391	-1.391	0.000	0.000	0.000	0.000
237	A	242	SER	0	-0.061	-0.017	11.516	-0.722	-0.722	0.000	0.000	0.000	0.000
238	A	243	ASP	-1	-0.851	-0.947	13.624	15.668	15.668	0.000	0.000	0.000	0.000
239	A	244	ALA	0	-0.070	-0.042	12.193	-0.640	-0.640	0.000	0.000	0.000	0.000
240	A	245	ALA	0	-0.029	-0.007	13.712	-0.239	-0.239	0.000	0.000	0.000	0.000
241	A	246	SER	0	0.026	0.007	15.571	-1.009	-1.009	0.000	0.000	0.000	0.000
242	A	247	MET	0	-0.030	-0.010	19.009	-0.800	-0.800	0.000	0.000	0.000	0.000
243	A	248	ILE	0	-0.054	-0.007	16.205	-0.425	-0.425	0.000	0.000	0.000	0.000
244	A	249	ASN	0	0.044	0.009	19.186	0.363	0.363	0.000	0.000	0.000	0.000
245	A	250	GLY	0	0.011	-0.001	21.464	-0.346	-0.346	0.000	0.000	0.000	0.000
246	A	251	VAL	0	-0.056	-0.021	17.820	-0.349	-0.349	0.000	0.000	0.000	0.000
247	A	252	ASP	-1	-0.808	-0.891	18.632	12.725	12.725	0.000	0.000	0.000	0.000
248	A	253	ILE	0	0.005	-0.015	12.416	-0.014	-0.014	0.000	0.000	0.000	0.000
249	A	254	PRO	0	-0.004	0.008	14.839	0.425	0.425	0.000	0.000	0.000	0.000
250	A	255	VAL	0	-0.010	0.004	9.960	0.820	0.820	0.000	0.000	0.000	0.000
251	A	256	ASP	-1	-0.756	-0.911	12.882	15.628	15.628	0.000	0.000	0.000	0.000
252	A	257	GLY	0	0.032	0.014	14.330	-0.664	-0.664	0.000	0.000	0.000	0.000
253	A	258	GLY	0	0.025	0.010	15.715	-0.406	-0.406	0.000	0.000	0.000	0.000
254	A	259	TYR	0	-0.002	-0.006	18.735	-0.872	-0.872	0.000	0.000	0.000	0.000
255	A	260	THR	0	-0.107	-0.083	19.486	-0.701	-0.701	0.000	0.000	0.000	0.000
256	A	261	MET	0	-0.032	0.007	21.113	-0.270	-0.270	0.000	0.000	0.000	0.000
257	A	262	GLY	0	-0.051	-0.013	23.612	-0.393	-0.393	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ASP)