FMO DATABASE

FMODB ID: 17QJZ

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	OptHSide
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	-2963855.467511
FMO2-HF: Nuclear repulsion	2871489.736961
FMO2-HF: Total energy	-92365.73055
FMO2-MP2: Total energy	-92634.850704

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.
66.279	71.33	6.578	-5.99	-5.638	-0.023

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 : -0.878 / q_NPA : -0.929

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	-0.017	-0.025	2.996	-5.301	-1.371	0.039	-2.272	-1.697	0.012
4	A	9	ALA	0	-0.002	-0.009	6.914	-3.600	-3.600	0.000	0.000	0.000	0.000
5	A	10	GLY	0	0.012	0.003	9.577	-0.134	-0.134	0.000	0.000	0.000	0.000
6	A	11	VAL	0	0.028	0.007	11.806	-0.586	-0.586	0.000	0.000	0.000	0.000
7	A	12	LEU	0	-0.012	-0.008	6.661	-0.846	-0.846	0.000	0.000	0.000	0.000
8	A	13	ARG	1	0.684	0.834	10.266	-24.000	-24.000	0.000	0.000	0.000	0.000
9	A	14	LEU	0	-0.002	-0.012	11.349	-1.130	-1.130	0.000	0.000	0.000	0.000
10	A	15	ASP	-1	-0.766	-0.866	14.148	19.559	19.559	0.000	0.000	0.000	0.000
11	A	16	GLY	0	-0.039	-0.014	16.908	-0.728	-0.728	0.000	0.000	0.000	0.000
12	A	17	LYS	1	0.863	0.945	16.522	-15.066	-15.066	0.000	0.000	0.000	0.000
13	A	18	ARG	1	0.819	0.908	18.134	-11.519	-11.519	0.000	0.000	0.000	0.000
14	A	19	ALA	0	0.034	0.007	16.573	-0.243	-0.243	0.000	0.000	0.000	0.000
15	A	20	LEU	0	-0.006	0.002	18.531	-0.048	-0.048	0.000	0.000	0.000	0.000
16	A	21	ILE	0	0.014	0.010	14.065	0.196	0.196	0.000	0.000	0.000	0.000
17	A	22	THR	0	0.005	-0.011	18.145	-0.311	-0.311	0.000	0.000	0.000	0.000
18	A	23	GLY	0	0.005	0.000	18.723	0.484	0.484	0.000	0.000	0.000	0.000
19	A	24	ALA	0	0.017	-0.001	17.067	0.514	0.514	0.000	0.000	0.000	0.000
20	A	25	THR	0	-0.044	-0.034	17.117	0.666	0.666	0.000	0.000	0.000	0.000
21	A	26	LYS	1	0.958	0.981	17.558	-13.184	-13.184	0.000	0.000	0.000	0.000
22	A	27	GLY	0	0.028	0.008	15.225	0.225	0.225	0.000	0.000	0.000	0.000
23	A	28	ILE	0	0.035	0.008	11.922	0.677	0.677	0.000	0.000	0.000	0.000
24	A	29	GLY	0	0.044	0.028	12.529	0.883	0.883	0.000	0.000	0.000	0.000
25	A	30	ALA	0	-0.030	-0.012	14.013	0.426	0.426	0.000	0.000	0.000	0.000
26	A	31	ASP	-1	-0.825	-0.904	7.651	28.871	28.871	0.000	0.000	0.000	0.000
27	A	32	ILE	0	0.038	0.022	8.991	1.571	1.571	0.000	0.000	0.000	0.000
28	A	33	ALA	0	0.008	0.013	10.651	0.514	0.514	0.000	0.000	0.000	0.000
29	A	34	ARG	1	0.874	0.918	8.970	-23.110	-23.110	0.000	0.000	0.000	0.000
30	A	35	ALA	0	-0.001	0.018	6.687	0.965	0.965	0.000	0.000	0.000	0.000
31	A	36	PHE	0	0.043	-0.010	7.838	0.252	0.252	0.000	0.000	0.000	0.000
32	A	37	ALA	0	-0.013	0.006	11.149	-0.424	-0.424	0.000	0.000	0.000	0.000
33	A	38	ALA	0	-0.011	0.002	7.673	-0.083	-0.083	0.000	0.000	0.000	0.000
34	A	39	ALA	0	-0.033	-0.017	9.173	0.585	0.585	0.000	0.000	0.000	0.000
35	A	40	GLY	0	0.011	0.012	10.510	-0.971	-0.971	0.000	0.000	0.000	0.000
36	A	41	ALA	0	-0.023	0.008	13.608	-1.406	-1.406	0.000	0.000	0.000	0.000
37	A	42	ARG	1	0.800	0.880	15.501	-13.157	-13.157	0.000	0.000	0.000	0.000
38	A	43	LEU	0	0.010	-0.002	14.352	-0.171	-0.171	0.000	0.000	0.000	0.000
39	A	44	VAL	0	-0.004	0.002	18.675	-0.654	-0.654	0.000	0.000	0.000	0.000
40	A	45	LEU	0	-0.010	0.005	16.840	0.343	0.343	0.000	0.000	0.000	0.000
41	A	46	SER	0	0.018	0.006	20.705	-0.482	-0.482	0.000	0.000	0.000	0.000
42	A	47	GLY	0	0.007	-0.018	21.993	0.549	0.549	0.000	0.000	0.000	0.000
43	A	48	ARG	1	0.875	0.938	24.255	-9.917	-9.917	0.000	0.000	0.000	0.000
44	A	49	ASP	-1	-0.796	-0.874	26.057	9.858	9.858	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.041	0.005	26.070	0.370	0.370	0.000	0.000	0.000	0.000
46	A	51	SER	0	-0.076	-0.056	26.910	0.296	0.296	0.000	0.000	0.000	0.000
47	A	52	GLU	-1	-0.877	-0.923	22.563	12.480	12.480	0.000	0.000	0.000	0.000
48	A	53	LEU	0	-0.016	-0.012	21.858	0.636	0.636	0.000	0.000	0.000	0.000
49	A	54	ASP	-1	-0.851	-0.905	22.214	11.641	11.641	0.000	0.000	0.000	0.000
50	A	55	ALA	0	-0.047	-0.026	21.849	0.183	0.183	0.000	0.000	0.000	0.000
51	A	56	ALA	0	0.029	0.021	18.092	0.610	0.610	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.856	0.906	18.204	-10.945	-10.945	0.000	0.000	0.000	0.000
53	A	58	ARG	1	0.920	0.967	19.928	-11.715	-11.715	0.000	0.000	0.000	0.000
54	A	59	ALA	0	0.030	0.028	16.285	0.279	0.279	0.000	0.000	0.000	0.000
55	A	60	LEU	0	0.003	-0.006	13.247	0.978	0.978	0.000	0.000	0.000	0.000
56	A	61	GLY	0	0.004	0.003	15.995	0.575	0.575	0.000	0.000	0.000	0.000
57	A	62	GLU	-1	-0.993	-0.998	17.980	15.630	15.630	0.000	0.000	0.000	0.000
58	A	63	GLN	0	-0.091	-0.045	12.730	1.365	1.365	0.000	0.000	0.000	0.000
59	A	64	PHE	0	-0.016	-0.024	9.285	1.564	1.564	0.000	0.000	0.000	0.000
60	A	65	GLY	0	-0.002	0.019	14.698	-0.157	-0.157	0.000	0.000	0.000	0.000
61	A	66	THR	0	-0.027	-0.015	15.404	-0.315	-0.315	0.000	0.000	0.000	0.000
62	A	67	ASP	-1	-0.780	-0.861	17.840	12.599	12.599	0.000	0.000	0.000	0.000
63	A	68	VAL	0	-0.036	-0.024	18.121	0.369	0.369	0.000	0.000	0.000	0.000
64	A	69	HIS	0	0.008	0.013	20.870	-0.619	-0.619	0.000	0.000	0.000	0.000
65	A	70	THR	0	-0.034	-0.022	22.320	0.250	0.250	0.000	0.000	0.000	0.000
66	A	71	VAL	0	-0.011	-0.006	24.530	-0.468	-0.468	0.000	0.000	0.000	0.000
67	A	72	ALA	0	-0.005	-0.008	26.168	0.280	0.280	0.000	0.000	0.000	0.000
68	A	73	ILE	0	-0.016	-0.018	27.340	-0.340	-0.340	0.000	0.000	0.000	0.000
69	A	74	ASP	-1	-0.790	-0.890	28.250	9.776	9.776	0.000	0.000	0.000	0.000
70	A	75	LEU	0	-0.007	-0.024	24.952	-0.185	-0.185	0.000	0.000	0.000	0.000
71	A	76	ALA	0	-0.028	-0.010	29.184	-0.089	-0.089	0.000	0.000	0.000	0.000
72	A	77	GLU	-1	-0.900	-0.934	31.561	7.850	7.850	0.000	0.000	0.000	0.000
73	A	78	PRO	0	0.006	-0.017	33.393	0.192	0.192	0.000	0.000	0.000	0.000
74	A	79	ASP	-1	-0.876	-0.943	34.897	8.199	8.199	0.000	0.000	0.000	0.000
75	A	80	ALA	0	0.049	0.037	30.664	0.115	0.115	0.000	0.000	0.000	0.000
76	A	81	PRO	0	-0.045	-0.018	29.104	0.185	0.185	0.000	0.000	0.000	0.000
77	A	82	ALA	0	0.027	0.008	29.870	0.171	0.171	0.000	0.000	0.000	0.000
78	A	83	GLU	-1	-0.787	-0.860	31.975	8.656	8.656	0.000	0.000	0.000	0.000
79	A	84	LEU	0	-0.014	-0.017	24.528	0.144	0.144	0.000	0.000	0.000	0.000
80	A	85	ALA	0	0.024	0.017	27.644	0.255	0.255	0.000	0.000	0.000	0.000
81	A	86	ARG	1	0.854	0.925	28.697	-8.375	-8.375	0.000	0.000	0.000	0.000
82	A	87	ARG	1	0.882	0.928	29.786	-9.266	-9.266	0.000	0.000	0.000	0.000
83	A	88	ALA	0	-0.036	-0.031	24.771	0.154	0.154	0.000	0.000	0.000	0.000
84	A	89	ALA	0	-0.024	-0.005	26.382	0.262	0.262	0.000	0.000	0.000	0.000
85	A	90	GLU	-1	-0.925	-0.981	28.477	8.969	8.969	0.000	0.000	0.000	0.000
86	A	91	ALA	0	-0.073	-0.007	25.686	-0.028	-0.028	0.000	0.000	0.000	0.000
87	A	92	PHE	0	-0.015	-0.033	21.627	0.011	0.011	0.000	0.000	0.000	0.000
88	A	93	GLY	0	0.013	0.015	26.742	0.081	0.081	0.000	0.000	0.000	0.000
89	A	94	GLY	0	-0.004	0.000	27.179	-0.200	-0.200	0.000	0.000	0.000	0.000
90	A	95	LEU	0	-0.051	-0.035	21.982	0.303	0.303	0.000	0.000	0.000	0.000
91	A	96	ASP	-1	-0.744	-0.834	19.756	13.123	13.123	0.000	0.000	0.000	0.000
92	A	97	VAL	0	-0.009	-0.024	15.332	0.186	0.186	0.000	0.000	0.000	0.000
93	A	98	LEU	0	-0.008	0.015	18.757	-0.188	-0.188	0.000	0.000	0.000	0.000
94	A	99	VAL	0	0.001	-0.007	14.195	0.290	0.290	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.006	-0.009	17.234	-0.340	-0.340	0.000	0.000	0.000	0.000
96	A	101	ASN	0	-0.058	-0.030	16.498	0.408	0.408	0.000	0.000	0.000	0.000
97	A	102	ALA	0	0.044	0.036	18.637	-0.342	-0.342	0.000	0.000	0.000	0.000
98	A	103	GLY	0	0.008	-0.024	21.146	0.350	0.350	0.000	0.000	0.000	0.000
99	A	104	ILE	0	-0.059	0.004	22.823	0.093	0.093	0.000	0.000	0.000	0.000
100	A	105	SER	0	0.015	-0.022	24.664	-0.047	-0.047	0.000	0.000	0.000	0.000
101	A	106	HIS	0	0.010	0.015	26.676	0.064	0.064	0.000	0.000	0.000	0.000
102	A	107	PRO	0	-0.035	-0.001	28.214	-0.191	-0.191	0.000	0.000	0.000	0.000
103	A	108	GLN	0	0.066	0.022	30.555	-0.110	-0.110	0.000	0.000	0.000	0.000
104	A	109	PRO	0	0.049	0.038	34.112	0.098	0.098	0.000	0.000	0.000	0.000
105	A	110	VAL	0	-0.011	-0.010	35.463	-0.081	-0.081	0.000	0.000	0.000	0.000
106	A	111	VAL	0	-0.048	-0.023	36.801	-0.106	-0.106	0.000	0.000	0.000	0.000
107	A	112	ASP	-1	-0.892	-0.940	38.761	7.215	7.215	0.000	0.000	0.000	0.000
108	A	113	THR	0	-0.098	-0.058	35.948	0.180	0.180	0.000	0.000	0.000	0.000
109	A	114	ASP	-1	-0.791	-0.903	37.284	7.351	7.351	0.000	0.000	0.000	0.000
110	A	115	PRO	0	0.006	-0.004	37.423	0.202	0.202	0.000	0.000	0.000	0.000
111	A	116	GLN	0	0.035	0.025	37.955	0.016	0.016	0.000	0.000	0.000	0.000
112	A	117	LEU	0	-0.016	-0.004	33.853	0.236	0.236	0.000	0.000	0.000	0.000
113	A	118	PHE	0	-0.008	-0.002	33.133	0.385	0.385	0.000	0.000	0.000	0.000
114	A	119	ASP	-1	-0.863	-0.940	33.409	7.928	7.928	0.000	0.000	0.000	0.000
115	A	120	ALA	0	-0.037	-0.012	32.475	0.171	0.171	0.000	0.000	0.000	0.000
116	A	121	THR	0	-0.066	-0.057	28.105	0.385	0.385	0.000	0.000	0.000	0.000
117	A	122	ILE	0	0.008	0.015	29.046	0.351	0.351	0.000	0.000	0.000	0.000
118	A	123	ALA	0	-0.014	-0.002	30.335	0.174	0.174	0.000	0.000	0.000	0.000
119	A	124	VAL	0	-0.023	-0.023	25.770	0.181	0.181	0.000	0.000	0.000	0.000
120	A	125	ASN	0	-0.036	-0.039	25.068	0.529	0.529	0.000	0.000	0.000	0.000
121	A	126	LEU	0	-0.020	0.006	25.210	0.290	0.290	0.000	0.000	0.000	0.000
122	A	127	ARG	1	0.865	0.927	27.749	-8.544	-8.544	0.000	0.000	0.000	0.000
123	A	128	ALA	0	0.021	0.016	27.563	-0.024	-0.024	0.000	0.000	0.000	0.000
124	A	129	PRO	0	0.022	0.015	23.544	0.023	0.023	0.000	0.000	0.000	0.000
125	A	130	ALA	0	0.023	0.028	25.483	0.130	0.130	0.000	0.000	0.000	0.000
126	A	131	LEU	0	-0.003	-0.009	27.766	-0.098	-0.098	0.000	0.000	0.000	0.000
127	A	132	LEU	0	-0.028	-0.001	23.897	-0.116	-0.116	0.000	0.000	0.000	0.000
128	A	133	ALA	0	0.019	0.004	24.526	0.059	0.059	0.000	0.000	0.000	0.000
129	A	134	SER	0	-0.020	-0.007	26.036	-0.099	-0.099	0.000	0.000	0.000	0.000
130	A	135	ALA	0	-0.042	-0.011	29.516	-0.150	-0.150	0.000	0.000	0.000	0.000
131	A	136	VAL	0	0.015	-0.008	23.820	-0.090	-0.090	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.060	0.031	26.928	0.088	0.088	0.000	0.000	0.000	0.000
133	A	138	LYS	1	0.939	0.967	27.740	-8.394	-8.394	0.000	0.000	0.000	0.000
134	A	139	ALA	0	-0.034	-0.016	28.890	-0.139	-0.139	0.000	0.000	0.000	0.000
135	A	140	MET	0	0.003	0.009	21.760	-0.064	-0.064	0.000	0.000	0.000	0.000
136	A	141	VAL	0	-0.039	-0.019	27.788	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	142	ALA	0	-0.089	-0.039	30.534	-0.154	-0.154	0.000	0.000	0.000	0.000
138	A	143	ALA	0	-0.030	-0.012	28.864	-0.158	-0.158	0.000	0.000	0.000	0.000
139	A	144	GLY	0	0.014	0.014	30.224	-0.109	-0.109	0.000	0.000	0.000	0.000
140	A	145	GLU	-1	-0.939	-0.968	26.108	11.118	11.118	0.000	0.000	0.000	0.000
141	A	146	GLY	0	-0.027	0.002	24.655	0.470	0.470	0.000	0.000	0.000	0.000
142	A	147	GLY	0	0.041	0.006	21.627	-0.106	-0.106	0.000	0.000	0.000	0.000
143	A	148	ALA	0	-0.052	-0.011	17.371	0.055	0.055	0.000	0.000	0.000	0.000
144	A	149	ILE	0	0.017	-0.002	19.243	0.047	0.047	0.000	0.000	0.000	0.000
145	A	150	ILE	0	-0.005	-0.010	13.394	0.129	0.129	0.000	0.000	0.000	0.000
146	A	151	THR	0	-0.028	-0.025	17.134	0.006	0.006	0.000	0.000	0.000	0.000
147	A	152	VAL	0	0.013	0.005	14.101	0.523	0.523	0.000	0.000	0.000	0.000
148	A	153	ALA	0	0.007	-0.002	16.648	-0.647	-0.647	0.000	0.000	0.000	0.000
149	A	154	SER	0	-0.013	-0.030	18.005	0.150	0.150	0.000	0.000	0.000	0.000
150	A	155	ALA	0	0.046	0.025	18.485	-0.395	-0.395	0.000	0.000	0.000	0.000
151	A	156	ALA	0	-0.025	-0.020	19.910	-0.494	-0.494	0.000	0.000	0.000	0.000
152	A	157	ALA	0	-0.016	-0.005	22.020	-0.461	-0.461	0.000	0.000	0.000	0.000
153	A	158	LEU	0	-0.039	-0.023	19.968	-0.263	-0.263	0.000	0.000	0.000	0.000
154	A	159	ALA	0	-0.001	0.004	24.074	-0.331	-0.331	0.000	0.000	0.000	0.000
155	A	160	PRO	0	-0.005	0.004	25.716	0.155	0.155	0.000	0.000	0.000	0.000
156	A	161	LEU	0	0.020	-0.008	24.154	0.140	0.140	0.000	0.000	0.000	0.000
157	A	162	PRO	0	0.029	0.008	27.964	-0.186	-0.186	0.000	0.000	0.000	0.000
158	A	163	ASP	-1	-0.866	-0.920	29.547	9.366	9.366	0.000	0.000	0.000	0.000
159	A	164	HIS	0	-0.055	-0.046	25.944	0.338	0.338	0.000	0.000	0.000	0.000
160	A	165	TYR	0	0.050	0.036	29.192	0.155	0.155	0.000	0.000	0.000	0.000
161	A	166	ALA	0	0.084	0.052	31.048	0.081	0.081	0.000	0.000	0.000	0.000
162	A	167	TYR	0	0.010	0.001	20.622	0.203	0.203	0.000	0.000	0.000	0.000
163	A	168	CYS	0	-0.010	0.003	26.056	0.222	0.222	0.000	0.000	0.000	0.000
164	A	169	THR	0	-0.030	-0.019	27.115	0.061	0.061	0.000	0.000	0.000	0.000
165	A	170	SER	0	-0.037	-0.033	27.024	0.105	0.105	0.000	0.000	0.000	0.000
166	A	171	LYS	1	0.890	0.942	19.907	-12.814	-12.814	0.000	0.000	0.000	0.000
167	A	172	ALA	0	0.038	0.027	24.239	0.290	0.290	0.000	0.000	0.000	0.000
168	A	173	GLY	0	-0.014	-0.002	26.408	-0.061	-0.061	0.000	0.000	0.000	0.000
169	A	174	LEU	0	-0.012	0.001	22.373	-0.037	-0.037	0.000	0.000	0.000	0.000
170	A	175	VAL	0	0.029	0.015	21.338	0.183	0.183	0.000	0.000	0.000	0.000
171	A	176	MET	0	-0.037	-0.002	23.829	0.070	0.070	0.000	0.000	0.000	0.000
172	A	177	ALA	0	0.015	-0.004	26.540	-0.096	-0.096	0.000	0.000	0.000	0.000
173	A	178	THR	0	-0.009	-0.013	20.888	0.027	0.027	0.000	0.000	0.000	0.000
174	A	179	LYS	1	0.833	0.911	22.864	-11.567	-11.567	0.000	0.000	0.000	0.000
175	A	180	VAL	0	-0.023	0.000	25.935	-0.105	-0.105	0.000	0.000	0.000	0.000
176	A	181	LEU	0	0.025	0.014	24.863	-0.106	-0.106	0.000	0.000	0.000	0.000
177	A	182	ALA	0	0.020	0.023	23.898	-0.080	-0.080	0.000	0.000	0.000	0.000
178	A	183	ARG	1	0.888	0.942	25.664	-8.869	-8.869	0.000	0.000	0.000	0.000
179	A	184	GLU	-1	-0.953	-0.995	29.199	8.507	8.507	0.000	0.000	0.000	0.000
180	A	185	LEU	0	-0.007	-0.015	26.462	-0.171	-0.171	0.000	0.000	0.000	0.000
181	A	186	GLY	0	0.027	0.026	26.161	0.134	0.134	0.000	0.000	0.000	0.000
182	A	187	PRO	0	-0.096	-0.047	27.193	0.096	0.096	0.000	0.000	0.000	0.000
183	A	188	HIS	0	-0.009	-0.004	29.164	-0.077	-0.077	0.000	0.000	0.000	0.000
184	A	189	GLY	0	0.023	0.022	25.761	0.098	0.098	0.000	0.000	0.000	0.000
185	A	190	ILE	0	-0.059	-0.024	23.431	0.467	0.467	0.000	0.000	0.000	0.000
186	A	191	ARG	1	0.807	0.914	16.048	-15.635	-15.635	0.000	0.000	0.000	0.000
187	A	192	ALA	0	0.004	0.009	20.473	0.294	0.294	0.000	0.000	0.000	0.000
188	A	193	ASN	0	-0.016	-0.017	17.026	-0.450	-0.450	0.000	0.000	0.000	0.000
189	A	194	SER	0	0.028	-0.003	17.601	-0.103	-0.103	0.000	0.000	0.000	0.000
190	A	195	VAL	0	0.002	0.026	11.892	0.366	0.366	0.000	0.000	0.000	0.000
191	A	196	CYS	0	-0.043	-0.028	14.926	-0.582	-0.582	0.000	0.000	0.000	0.000
192	A	197	PRO	0	0.023	0.023	13.066	0.025	0.025	0.000	0.000	0.000	0.000
193	A	198	THR	0	0.024	0.025	14.970	-1.244	-1.244	0.000	0.000	0.000	0.000
194	A	199	VAL	0	-0.009	0.000	16.175	0.332	0.332	0.000	0.000	0.000	0.000
195	A	200	VAL	0	0.047	0.022	11.753	0.739	0.739	0.000	0.000	0.000	0.000
196	A	201	LEU	0	-0.036	-0.007	13.832	-0.975	-0.975	0.000	0.000	0.000	0.000
197	A	202	THR	0	-0.004	-0.002	13.738	0.518	0.518	0.000	0.000	0.000	0.000
198	A	203	GLU	-1	-0.818	-0.921	14.876	15.630	15.630	0.000	0.000	0.000	0.000
199	A	204	MET	0	-0.051	-0.045	17.513	-0.629	-0.629	0.000	0.000	0.000	0.000
200	A	205	GLY	0	0.008	0.010	18.225	-0.663	-0.663	0.000	0.000	0.000	0.000
201	A	206	GLN	0	0.023	0.004	17.722	0.180	0.180	0.000	0.000	0.000	0.000
202	A	207	ARG	1	0.935	0.975	19.576	-13.467	-13.467	0.000	0.000	0.000	0.000
203	A	208	VAL	0	-0.043	-0.019	22.550	-0.488	-0.488	0.000	0.000	0.000	0.000
204	A	209	TRP	0	0.005	-0.009	21.003	-0.598	-0.598	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.024	0.017	22.858	0.195	0.195	0.000	0.000	0.000	0.000
206	A	211	ASP	-1	-0.912	-0.952	23.754	10.166	10.166	0.000	0.000	0.000	0.000
207	A	212	GLU	-1	-0.810	-0.905	24.904	12.317	12.317	0.000	0.000	0.000	0.000
208	A	213	ALA	0	-0.030	-0.014	27.144	0.035	0.035	0.000	0.000	0.000	0.000
209	A	214	LYS	1	0.842	0.928	25.772	-11.174	-11.174	0.000	0.000	0.000	0.000
210	A	215	SER	0	-0.013	-0.015	22.760	0.055	0.055	0.000	0.000	0.000	0.000
211	A	216	ALA	0	0.028	0.015	23.988	0.292	0.292	0.000	0.000	0.000	0.000
212	A	217	PRO	0	-0.011	-0.010	25.844	0.139	0.139	0.000	0.000	0.000	0.000
213	A	218	MET	0	-0.035	-0.002	21.501	-0.189	-0.189	0.000	0.000	0.000	0.000
214	A	219	ILE	0	0.001	-0.011	20.163	0.355	0.355	0.000	0.000	0.000	0.000
215	A	220	ALA	0	-0.014	0.003	22.229	0.210	0.210	0.000	0.000	0.000	0.000
216	A	221	ARG	1	0.867	0.932	23.921	-11.601	-11.601	0.000	0.000	0.000	0.000
217	A	222	ILE	0	-0.045	-0.011	17.142	0.143	0.143	0.000	0.000	0.000	0.000
218	A	223	PRO	0	-0.003	0.011	19.691	0.189	0.189	0.000	0.000	0.000	0.000
219	A	224	LEU	0	-0.041	-0.020	13.367	0.067	0.067	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.000	0.013	16.991	0.578	0.578	0.000	0.000	0.000	0.000
221	A	226	ARG	1	0.754	0.834	9.834	-24.572	-24.572	0.000	0.000	0.000	0.000
222	A	227	PHE	0	-0.010	-0.005	15.656	-0.103	-0.103	0.000	0.000	0.000	0.000
223	A	228	ALA	0	0.024	0.026	10.948	1.020	1.020	0.000	0.000	0.000	0.000
224	A	229	VAL	0	0.021	0.005	7.721	-1.603	-1.603	0.000	0.000	0.000	0.000
225	A	230	PRO	0	-0.020	-0.033	8.887	0.582	0.582	0.000	0.000	0.000	0.000
226	A	231	HIS	0	0.030	0.012	2.837	-5.455	-4.174	0.247	-0.488	-1.041	0.003
227	A	232	GLU	-1	-0.723	-0.796	4.690	27.436	27.466	-0.001	-0.006	-0.023	0.000
228	A	233	VAL	0	-0.027	-0.021	6.154	-1.847	-1.847	0.000	0.000	0.000	0.000
229	A	234	SER	0	-0.024	-0.040	5.800	-1.918	-1.918	0.000	0.000	0.000	0.000
230	A	235	ASP	-1	-0.766	-0.853	2.043	38.385	38.164	6.294	-3.212	-2.860	-0.038
231	A	236	ALA	0	-0.020	0.000	4.830	-1.252	-1.221	-0.001	-0.012	-0.017	0.000
232	A	237	VAL	0	-0.034	-0.014	8.434	-1.450	-1.450	0.000	0.000	0.000	0.000
233	A	238	VAL	0	0.044	0.009	6.766	-1.267	-1.267	0.000	0.000	0.000	0.000
234	A	239	TRP	0	-0.020	-0.007	8.030	-1.469	-1.469	0.000	0.000	0.000	0.000
235	A	240	LEU	0	-0.005	-0.006	9.615	-1.415	-1.415	0.000	0.000	0.000	0.000
236	A	241	ALA	0	0.010	0.017	12.060	-1.361	-1.361	0.000	0.000	0.000	0.000
237	A	242	SER	0	-0.061	-0.023	11.573	-0.545	-0.545	0.000	0.000	0.000	0.000
238	A	243	ASP	-1	-0.843	-0.937	13.615	15.393	15.393	0.000	0.000	0.000	0.000
239	A	244	ALA	0	-0.071	-0.034	12.190	-0.654	-0.654	0.000	0.000	0.000	0.000
240	A	245	ALA	0	-0.028	-0.007	13.675	-0.247	-0.247	0.000	0.000	0.000	0.000
241	A	246	SER	0	0.030	0.000	15.569	-0.918	-0.918	0.000	0.000	0.000	0.000
242	A	247	MET	0	-0.044	-0.018	19.005	-0.765	-0.765	0.000	0.000	0.000	0.000
243	A	248	ILE	0	-0.055	-0.006	16.134	-0.422	-0.422	0.000	0.000	0.000	0.000
244	A	249	ASN	0	0.048	0.012	19.188	0.353	0.353	0.000	0.000	0.000	0.000
245	A	250	GLY	0	0.024	0.006	21.466	-0.340	-0.340	0.000	0.000	0.000	0.000
246	A	251	VAL	0	-0.057	-0.026	17.927	-0.325	-0.325	0.000	0.000	0.000	0.000
247	A	252	ASP	-1	-0.772	-0.861	18.608	12.643	12.643	0.000	0.000	0.000	0.000
248	A	253	ILE	0	0.013	-0.013	12.453	-0.017	-0.017	0.000	0.000	0.000	0.000
249	A	254	PRO	0	0.004	0.012	14.853	0.431	0.431	0.000	0.000	0.000	0.000
250	A	255	VAL	0	-0.014	-0.001	9.867	0.779	0.779	0.000	0.000	0.000	0.000
251	A	256	ASP	-1	-0.752	-0.895	12.901	15.365	15.365	0.000	0.000	0.000	0.000
252	A	257	GLY	0	0.039	0.014	14.351	-0.642	-0.642	0.000	0.000	0.000	0.000
253	A	258	GLY	0	0.034	0.011	15.736	-0.396	-0.396	0.000	0.000	0.000	0.000
254	A	259	TYR	0	-0.006	-0.012	18.753	-0.893	-0.893	0.000	0.000	0.000	0.000
255	A	260	THR	0	-0.091	-0.080	19.516	-0.728	-0.728	0.000	0.000	0.000	0.000
256	A	261	MET	0	-0.038	0.004	21.140	-0.238	-0.238	0.000	0.000	0.000	0.000
257	A	262	GLY	0	-0.039	-0.007	23.632	-0.377	-0.377	0.000	0.000	0.000	0.000

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