FMO DATABASE

FMODB ID: JQ6V9

Calculation Name: 2F4N-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2F4N

Chain ID: A

ChEMBL ID:

UniProt ID: Q59045

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	248
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3227129.195926
FMO2-HF: Nuclear repulsion	3128473.32163
FMO2-HF: Total energy	-98655.874296
FMO2-MP2: Total energy	-98946.961478

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:9:ASP)

Summations of interaction energy for fragment #1(A:9: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.
18.974	23.625	1.957	-2.918	-3.69	0.018

Interaction energy analysis for fragmet #1(A:9:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.962 / q_NPA : -0.994

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	11	ILE	0	-0.014	0.008	2.407	-12.386	-7.989	1.954	-2.809	-3.542	0.019
4	A	12	LEU	0	-0.005	0.011	3.854	0.500	0.754	0.003	-0.109	-0.148	-0.001
5	A	13	ASP	-1	-0.890	-0.952	5.675	36.178	36.178	0.000	0.000	0.000	0.000
6	A	14	ILE	0	-0.017	0.001	7.390	-3.602	-3.602	0.000	0.000	0.000	0.000
7	A	15	ILE	0	0.004	0.004	9.879	-0.587	-0.587	0.000	0.000	0.000	0.000
8	A	16	THR	0	-0.048	-0.037	13.302	-1.035	-1.035	0.000	0.000	0.000	0.000
9	A	17	LEU	0	-0.008	-0.013	16.183	-0.516	-0.516	0.000	0.000	0.000	0.000
10	A	18	THR	0	0.004	-0.003	19.855	-0.188	-0.188	0.000	0.000	0.000	0.000
11	A	19	THR	0	-0.036	-0.015	22.720	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	20	ASP	-1	-0.773	-0.880	26.226	9.839	9.839	0.000	0.000	0.000	0.000
13	A	21	PHE	0	-0.056	-0.046	26.751	-0.176	-0.176	0.000	0.000	0.000	0.000
14	A	22	GLY	0	0.069	0.062	29.980	-0.309	-0.309	0.000	0.000	0.000	0.000
15	A	23	THR	0	-0.075	-0.068	29.150	0.167	0.167	0.000	0.000	0.000	0.000
16	A	24	ASN	0	-0.080	-0.031	31.586	-0.126	-0.126	0.000	0.000	0.000	0.000
17	A	25	GLU	-1	-0.839	-0.898	33.820	8.253	8.253	0.000	0.000	0.000	0.000
18	A	26	GLY	0	0.019	0.002	31.197	0.233	0.233	0.000	0.000	0.000	0.000
19	A	27	TYR	0	-0.023	-0.024	29.853	0.310	0.310	0.000	0.000	0.000	0.000
20	A	28	VAL	0	0.056	0.031	24.661	0.355	0.355	0.000	0.000	0.000	0.000
21	A	29	GLY	0	0.019	0.011	25.132	0.474	0.474	0.000	0.000	0.000	0.000
22	A	30	ALA	0	-0.005	-0.006	25.739	0.358	0.358	0.000	0.000	0.000	0.000
23	A	31	MET	0	-0.004	0.010	22.214	0.229	0.229	0.000	0.000	0.000	0.000
24	A	32	LYS	1	0.867	0.912	20.996	-13.115	-13.115	0.000	0.000	0.000	0.000
25	A	33	GLY	0	0.014	0.009	21.368	0.521	0.521	0.000	0.000	0.000	0.000
26	A	34	ARG	1	0.880	0.948	23.149	-11.048	-11.048	0.000	0.000	0.000	0.000
27	A	35	ILE	0	0.033	0.023	17.108	0.163	0.163	0.000	0.000	0.000	0.000
28	A	36	LEU	0	0.035	0.008	17.913	0.503	0.503	0.000	0.000	0.000	0.000
29	A	37	ASN	0	-0.093	-0.042	19.796	0.229	0.229	0.000	0.000	0.000	0.000
30	A	38	ILE	0	-0.010	-0.010	18.418	-0.139	-0.139	0.000	0.000	0.000	0.000
31	A	39	LEU	0	0.066	0.031	14.394	0.083	0.083	0.000	0.000	0.000	0.000
32	A	40	LYS	1	0.968	1.006	16.837	-12.885	-12.885	0.000	0.000	0.000	0.000
33	A	41	LYS	1	0.875	0.956	19.251	-12.091	-12.091	0.000	0.000	0.000	0.000
34	A	42	TYR	0	0.038	0.011	16.821	-0.702	-0.702	0.000	0.000	0.000	0.000
35	A	43	ASN	0	-0.100	-0.052	14.785	0.034	0.034	0.000	0.000	0.000	0.000
36	A	44	LYS	1	0.872	0.936	8.019	-30.489	-30.489	0.000	0.000	0.000	0.000
37	A	45	ASP	-1	-0.886	-0.953	10.446	25.437	25.437	0.000	0.000	0.000	0.000
38	A	46	ALA	0	0.011	0.005	10.104	2.859	2.859	0.000	0.000	0.000	0.000
39	A	47	LYS	1	0.856	0.939	10.241	-28.929	-28.929	0.000	0.000	0.000	0.000
40	A	48	ILE	0	0.012	-0.003	12.866	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	49	ILE	0	-0.040	-0.018	13.859	-0.645	-0.645	0.000	0.000	0.000	0.000
42	A	50	ASP	-1	-0.767	-0.847	16.779	13.216	13.216	0.000	0.000	0.000	0.000
43	A	51	ILE	0	0.001	0.011	17.000	0.010	0.010	0.000	0.000	0.000	0.000
44	A	52	SER	0	0.007	-0.021	20.619	-0.574	-0.574	0.000	0.000	0.000	0.000
45	A	53	HIS	1	0.790	0.866	22.759	-12.143	-12.143	0.000	0.000	0.000	0.000
46	A	54	GLU	-1	-0.850	-0.925	26.960	9.548	9.548	0.000	0.000	0.000	0.000
47	A	55	ILE	0	-0.065	-0.011	25.777	-0.184	-0.184	0.000	0.000	0.000	0.000
48	A	56	LYS	1	0.922	0.936	29.663	-9.105	-9.105	0.000	0.000	0.000	0.000
49	A	57	PRO	0	0.044	0.011	32.807	0.108	0.108	0.000	0.000	0.000	0.000
50	A	58	PHE	0	-0.030	-0.018	33.081	-0.244	-0.244	0.000	0.000	0.000	0.000
51	A	59	ASN	0	-0.006	0.002	32.801	0.080	0.080	0.000	0.000	0.000	0.000
52	A	60	ILE	0	0.057	0.012	29.436	0.259	0.259	0.000	0.000	0.000	0.000
53	A	61	TYR	0	0.026	0.016	28.670	0.308	0.308	0.000	0.000	0.000	0.000
54	A	62	HIS	0	-0.003	0.015	28.824	0.011	0.011	0.000	0.000	0.000	0.000
55	A	63	GLY	0	0.030	0.009	26.360	0.288	0.288	0.000	0.000	0.000	0.000
56	A	64	ALA	0	0.044	0.028	24.583	0.478	0.478	0.000	0.000	0.000	0.000
57	A	65	TYR	0	-0.039	-0.055	23.964	0.332	0.332	0.000	0.000	0.000	0.000
58	A	66	VAL	0	-0.025	-0.006	22.804	0.271	0.271	0.000	0.000	0.000	0.000
59	A	67	LEU	0	-0.003	-0.005	20.041	0.553	0.553	0.000	0.000	0.000	0.000
60	A	68	LEU	0	-0.051	-0.023	19.206	0.750	0.750	0.000	0.000	0.000	0.000
61	A	69	THR	0	-0.031	-0.034	19.715	0.363	0.363	0.000	0.000	0.000	0.000
62	A	70	ALA	0	-0.005	0.000	18.258	0.279	0.279	0.000	0.000	0.000	0.000
63	A	71	ILE	0	0.021	0.009	14.167	0.708	0.708	0.000	0.000	0.000	0.000
64	A	72	PRO	0	-0.058	-0.030	13.438	1.163	1.163	0.000	0.000	0.000	0.000
65	A	73	TYR	0	-0.050	-0.011	12.951	0.488	0.488	0.000	0.000	0.000	0.000
66	A	74	PHE	0	-0.025	0.005	10.727	0.510	0.510	0.000	0.000	0.000	0.000
67	A	75	PRO	0	0.036	0.044	5.282	-0.709	-0.709	0.000	0.000	0.000	0.000
68	A	76	PRO	0	0.040	0.017	4.952	-1.672	-1.672	0.000	0.000	0.000	0.000
69	A	77	SER	0	0.006	-0.017	7.074	1.143	1.143	0.000	0.000	0.000	0.000
70	A	78	VAL	0	-0.010	0.006	9.498	-1.608	-1.608	0.000	0.000	0.000	0.000
71	A	79	HIS	0	0.008	0.026	11.793	-1.310	-1.310	0.000	0.000	0.000	0.000
72	A	80	VAL	0	-0.003	0.011	15.937	-0.659	-0.659	0.000	0.000	0.000	0.000
73	A	81	ALA	0	-0.034	-0.019	19.189	-0.157	-0.157	0.000	0.000	0.000	0.000
74	A	82	VAL	0	-0.040	-0.036	22.355	-0.264	-0.264	0.000	0.000	0.000	0.000
75	A	83	ILE	0	-0.005	-0.005	25.748	-0.152	-0.152	0.000	0.000	0.000	0.000
76	A	84	ASP	-1	-0.820	-0.927	28.796	9.634	9.634	0.000	0.000	0.000	0.000
77	A	85	PRO	0	-0.035	0.016	31.366	-0.085	-0.085	0.000	0.000	0.000	0.000
78	A	86	THR	0	-0.046	-0.012	34.209	-0.330	-0.330	0.000	0.000	0.000	0.000
79	A	87	VAL	0	0.051	0.042	34.823	0.049	0.049	0.000	0.000	0.000	0.000
80	A	88	GLY	0	-0.012	-0.023	37.882	-0.098	-0.098	0.000	0.000	0.000	0.000
81	A	89	SER	0	-0.045	-0.058	38.211	-0.070	-0.070	0.000	0.000	0.000	0.000
82	A	90	GLU	-1	-0.787	-0.853	34.468	8.119	8.119	0.000	0.000	0.000	0.000
83	A	91	ARG	1	0.788	0.870	32.197	-8.024	-8.024	0.000	0.000	0.000	0.000
84	A	92	LYS	1	0.882	0.937	28.572	-10.066	-10.066	0.000	0.000	0.000	0.000
85	A	93	SER	0	0.012	0.007	25.872	0.022	0.022	0.000	0.000	0.000	0.000
86	A	94	ILE	0	-0.027	-0.018	23.593	-0.169	-0.169	0.000	0.000	0.000	0.000
87	A	95	VAL	0	0.016	0.015	17.704	0.314	0.314	0.000	0.000	0.000	0.000
88	A	96	ILE	0	-0.036	-0.002	18.413	-0.333	-0.333	0.000	0.000	0.000	0.000
89	A	97	GLU	-1	-0.741	-0.841	13.652	20.021	20.021	0.000	0.000	0.000	0.000
90	A	98	THR	0	-0.016	-0.017	12.877	-0.421	-0.421	0.000	0.000	0.000	0.000
91	A	99	LYS	1	0.864	0.911	13.566	-14.024	-14.024	0.000	0.000	0.000	0.000
92	A	100	SER	0	-0.043	-0.032	8.814	0.087	0.087	0.000	0.000	0.000	0.000
93	A	101	GLY	0	0.037	0.023	8.372	2.337	2.337	0.000	0.000	0.000	0.000
94	A	102	TYR	0	-0.067	-0.034	9.470	0.859	0.859	0.000	0.000	0.000	0.000
95	A	103	TYR	0	0.046	0.010	11.326	-1.523	-1.523	0.000	0.000	0.000	0.000
96	A	104	LEU	0	-0.047	-0.019	14.215	0.061	0.061	0.000	0.000	0.000	0.000
97	A	105	VAL	0	0.034	0.012	17.061	-0.516	-0.516	0.000	0.000	0.000	0.000
98	A	106	GLY	0	0.035	-0.001	19.687	-0.069	-0.069	0.000	0.000	0.000	0.000
99	A	107	PRO	0	-0.012	0.007	23.339	-0.017	-0.017	0.000	0.000	0.000	0.000
100	A	108	ASP	-1	-0.791	-0.888	26.468	10.665	10.665	0.000	0.000	0.000	0.000
101	A	109	ASN	0	-0.037	-0.052	27.908	-0.133	-0.133	0.000	0.000	0.000	0.000
102	A	110	GLY	0	0.047	0.024	27.787	-0.241	-0.241	0.000	0.000	0.000	0.000
103	A	111	LEU	0	0.004	0.018	24.850	0.158	0.158	0.000	0.000	0.000	0.000
104	A	112	PHE	0	0.015	-0.004	19.827	0.181	0.181	0.000	0.000	0.000	0.000
105	A	113	THR	0	-0.003	-0.017	22.217	0.272	0.272	0.000	0.000	0.000	0.000
106	A	114	TYR	0	0.009	-0.007	23.510	0.136	0.136	0.000	0.000	0.000	0.000
107	A	115	VAL	0	0.031	0.014	17.388	0.161	0.161	0.000	0.000	0.000	0.000
108	A	116	ALA	0	0.045	0.027	18.346	0.628	0.628	0.000	0.000	0.000	0.000
109	A	117	GLH	0	-0.076	-0.074	19.505	0.059	0.059	0.000	0.000	0.000	0.000
110	A	118	LYS	1	0.926	0.969	17.648	-14.020	-14.020	0.000	0.000	0.000	0.000
111	A	119	LEU	0	-0.001	0.008	13.224	0.498	0.498	0.000	0.000	0.000	0.000
112	A	120	GLY	0	0.012	0.011	15.361	0.678	0.678	0.000	0.000	0.000	0.000
113	A	121	ILE	0	0.058	0.022	16.772	0.872	0.872	0.000	0.000	0.000	0.000
114	A	122	LYS	1	0.763	0.891	12.964	-20.303	-20.303	0.000	0.000	0.000	0.000
115	A	123	ARG	1	0.800	0.872	17.146	-15.912	-15.912	0.000	0.000	0.000	0.000
116	A	124	ILE	0	0.003	0.004	19.611	0.575	0.575	0.000	0.000	0.000	0.000
117	A	125	ILE	0	0.000	0.025	18.728	-0.337	-0.337	0.000	0.000	0.000	0.000
118	A	126	LYS	1	0.835	0.914	22.736	-9.882	-9.882	0.000	0.000	0.000	0.000
119	A	127	ILE	0	-0.091	-0.041	22.267	0.276	0.276	0.000	0.000	0.000	0.000
120	A	128	ASP	-1	-0.880	-0.933	25.435	9.727	9.727	0.000	0.000	0.000	0.000
121	A	129	GLU	-1	-0.963	-0.991	28.318	8.975	8.975	0.000	0.000	0.000	0.000
122	A	130	GLU	-1	-0.948	-0.971	24.669	12.241	12.241	0.000	0.000	0.000	0.000
123	A	131	ARG	1	0.766	0.870	21.801	-12.782	-12.782	0.000	0.000	0.000	0.000
124	A	140	GLY	0	0.115	0.059	29.402	-0.167	-0.167	0.000	0.000	0.000	0.000
125	A	141	ARG	1	0.867	0.899	27.393	-10.044	-10.044	0.000	0.000	0.000	0.000
126	A	142	ASP	-1	-0.873	-0.936	25.663	11.346	11.346	0.000	0.000	0.000	0.000
127	A	143	VAL	0	0.035	0.015	25.424	0.062	0.062	0.000	0.000	0.000	0.000
128	A	144	TYR	0	0.079	0.047	22.323	0.415	0.415	0.000	0.000	0.000	0.000
129	A	145	ALA	0	-0.035	-0.010	20.579	0.658	0.658	0.000	0.000	0.000	0.000
130	A	146	VAL	0	0.011	-0.004	19.656	0.647	0.647	0.000	0.000	0.000	0.000
131	A	147	VAL	0	0.056	0.045	19.017	0.662	0.662	0.000	0.000	0.000	0.000
132	A	148	GLY	0	0.040	0.013	16.489	0.747	0.747	0.000	0.000	0.000	0.000
133	A	149	ALA	0	-0.018	-0.022	14.918	1.189	1.189	0.000	0.000	0.000	0.000
134	A	150	GLU	-1	-0.857	-0.920	15.114	15.411	15.411	0.000	0.000	0.000	0.000
135	A	151	ILE	0	-0.011	0.004	12.285	0.634	0.634	0.000	0.000	0.000	0.000
136	A	152	LEU	0	-0.041	-0.024	9.910	1.415	1.415	0.000	0.000	0.000	0.000
137	A	153	ILE	0	-0.095	-0.047	10.816	1.896	1.896	0.000	0.000	0.000	0.000
138	A	154	ASN	0	-0.014	-0.002	12.851	0.759	0.759	0.000	0.000	0.000	0.000
139	A	155	ASN	0	-0.016	-0.010	7.139	1.198	1.198	0.000	0.000	0.000	0.000
140	A	156	GLY	0	0.049	0.026	10.416	0.615	0.615	0.000	0.000	0.000	0.000
141	A	157	TYR	0	-0.028	-0.033	13.083	-0.657	-0.657	0.000	0.000	0.000	0.000
142	A	158	ASP	-1	-0.859	-0.914	16.782	15.933	15.933	0.000	0.000	0.000	0.000
143	A	159	GLY	0	0.013	-0.014	20.092	-0.280	-0.280	0.000	0.000	0.000	0.000
144	A	160	GLU	-1	-0.853	-0.906	23.653	9.979	9.979	0.000	0.000	0.000	0.000
145	A	161	GLU	-1	-0.816	-0.923	22.376	13.569	13.569	0.000	0.000	0.000	0.000
146	A	162	LEU	0	-0.033	-0.019	25.489	-0.536	-0.536	0.000	0.000	0.000	0.000
147	A	163	ASP	-1	-0.942	-0.962	26.164	10.102	10.102	0.000	0.000	0.000	0.000
148	A	164	GLU	-1	-0.946	-0.977	27.264	10.617	10.617	0.000	0.000	0.000	0.000
149	A	165	MET	0	-0.051	-0.018	22.291	0.077	0.077	0.000	0.000	0.000	0.000
150	A	166	VAL	0	-0.028	-0.007	28.004	-0.299	-0.299	0.000	0.000	0.000	0.000
151	A	167	LYS	1	0.892	0.940	26.259	-10.243	-10.243	0.000	0.000	0.000	0.000
152	A	168	ILE	0	-0.035	-0.016	28.103	-0.390	-0.390	0.000	0.000	0.000	0.000
153	A	169	ASP	-1	-0.778	-0.868	30.562	8.497	8.497	0.000	0.000	0.000	0.000
154	A	170	GLU	-1	-0.807	-0.868	27.739	10.354	10.354	0.000	0.000	0.000	0.000
155	A	171	THR	0	-0.079	-0.061	32.211	-0.111	-0.111	0.000	0.000	0.000	0.000
156	A	172	LYS	1	0.882	0.946	35.273	-7.289	-7.289	0.000	0.000	0.000	0.000
157	A	173	LYS	1	0.770	0.889	33.858	-8.396	-8.396	0.000	0.000	0.000	0.000
158	A	174	ARG	1	0.919	0.949	34.378	-8.574	-8.574	0.000	0.000	0.000	0.000
159	A	175	VAL	0	-0.061	-0.026	36.030	0.210	0.210	0.000	0.000	0.000	0.000
160	A	176	ILE	0	-0.047	-0.027	29.126	0.007	0.007	0.000	0.000	0.000	0.000
161	A	177	HIS	0	0.049	0.019	29.923	0.075	0.075	0.000	0.000	0.000	0.000
162	A	178	ILE	0	-0.087	-0.018	32.700	-0.199	-0.199	0.000	0.000	0.000	0.000
163	A	179	ASP	-1	-0.788	-0.864	32.536	9.228	9.228	0.000	0.000	0.000	0.000
164	A	180	ARG	1	0.939	0.961	31.455	-9.414	-9.414	0.000	0.000	0.000	0.000
165	A	181	PHE	0	-0.069	-0.048	33.037	-0.201	-0.201	0.000	0.000	0.000	0.000
166	A	182	GLY	0	0.015	0.008	36.771	-0.258	-0.258	0.000	0.000	0.000	0.000
167	A	183	ASN	0	-0.031	-0.004	34.611	-0.437	-0.437	0.000	0.000	0.000	0.000
168	A	184	ILE	0	0.032	0.013	36.018	0.145	0.145	0.000	0.000	0.000	0.000
169	A	185	ILE	0	0.023	0.034	30.597	-0.099	-0.099	0.000	0.000	0.000	0.000
170	A	186	THR	0	-0.006	-0.002	34.233	-0.047	-0.047	0.000	0.000	0.000	0.000
171	A	187	ASN	0	0.028	0.010	31.831	0.051	0.051	0.000	0.000	0.000	0.000
172	A	188	ILE	0	-0.001	-0.016	32.732	0.036	0.036	0.000	0.000	0.000	0.000
173	A	189	LYS	1	0.867	0.951	27.608	-10.076	-10.076	0.000	0.000	0.000	0.000
174	A	190	LYS	1	0.830	0.880	31.679	-8.402	-8.402	0.000	0.000	0.000	0.000
175	A	191	ASP	-1	-0.861	-0.944	30.066	9.530	9.530	0.000	0.000	0.000	0.000
176	A	192	GLU	-1	-0.814	-0.886	32.770	8.409	8.409	0.000	0.000	0.000	0.000
177	A	193	VAL	0	0.027	0.038	36.552	-0.164	-0.164	0.000	0.000	0.000	0.000
178	A	194	THR	0	-0.004	-0.004	35.502	0.109	0.109	0.000	0.000	0.000	0.000
179	A	195	PHE	0	0.013	-0.019	37.856	0.005	0.005	0.000	0.000	0.000	0.000
180	A	196	LYS	1	0.847	0.931	40.290	-6.662	-6.662	0.000	0.000	0.000	0.000
181	A	197	TYR	0	-0.007	0.001	42.153	0.013	0.013	0.000	0.000	0.000	0.000
182	A	198	TYR	0	0.022	0.004	40.508	-0.045	-0.045	0.000	0.000	0.000	0.000
183	A	199	ASP	-1	-0.792	-0.881	45.132	6.048	6.048	0.000	0.000	0.000	0.000
184	A	200	THR	0	-0.067	-0.055	45.653	0.166	0.166	0.000	0.000	0.000	0.000
185	A	201	ILE	0	-0.009	0.005	41.770	-0.083	-0.083	0.000	0.000	0.000	0.000
186	A	202	MET	0	-0.017	0.012	45.958	-0.101	-0.101	0.000	0.000	0.000	0.000
187	A	203	ILE	0	-0.020	-0.026	41.421	0.113	0.113	0.000	0.000	0.000	0.000
188	A	204	LYS	1	0.875	0.940	45.526	-6.362	-6.362	0.000	0.000	0.000	0.000
189	A	205	ILE	0	-0.030	-0.028	43.017	0.156	0.156	0.000	0.000	0.000	0.000
190	A	206	ARG	1	0.848	0.936	44.758	-6.381	-6.381	0.000	0.000	0.000	0.000
191	A	207	HIS	0	-0.036	-0.020	44.691	0.024	0.024	0.000	0.000	0.000	0.000
192	A	208	LYS	1	0.884	0.920	40.956	-7.406	-7.406	0.000	0.000	0.000	0.000
193	A	209	ASN	0	-0.017	-0.013	45.903	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	210	GLY	0	0.069	0.047	48.925	-0.112	-0.112	0.000	0.000	0.000	0.000
195	A	211	ILE	0	-0.044	-0.014	50.427	-0.067	-0.067	0.000	0.000	0.000	0.000
196	A	212	GLU	-1	-0.800	-0.899	49.404	6.202	6.202	0.000	0.000	0.000	0.000
197	A	213	LYS	1	0.815	0.908	48.018	-6.422	-6.422	0.000	0.000	0.000	0.000
198	A	214	ILE	0	0.013	0.012	48.722	0.100	0.100	0.000	0.000	0.000	0.000
199	A	215	ILE	0	-0.014	0.002	44.382	-0.100	-0.100	0.000	0.000	0.000	0.000
200	A	216	LYS	1	0.949	0.964	48.232	-5.697	-5.697	0.000	0.000	0.000	0.000
201	A	217	CYS	0	-0.038	-0.008	43.362	0.040	0.040	0.000	0.000	0.000	0.000
202	A	218	LYS	1	0.913	0.948	44.998	-6.460	-6.460	0.000	0.000	0.000	0.000
203	A	219	PHE	0	0.024	0.007	37.053	0.111	0.111	0.000	0.000	0.000	0.000
204	A	220	VAL	0	-0.029	-0.012	39.540	-0.110	-0.110	0.000	0.000	0.000	0.000
205	A	221	LYS	1	0.813	0.915	36.416	-7.629	-7.629	0.000	0.000	0.000	0.000
206	A	222	SER	0	0.005	0.008	35.637	0.312	0.312	0.000	0.000	0.000	0.000
207	A	223	TYR	0	-0.023	-0.044	33.092	-0.163	-0.163	0.000	0.000	0.000	0.000
208	A	224	PHE	0	-0.056	-0.037	37.024	-0.241	-0.241	0.000	0.000	0.000	0.000
209	A	225	GLU	-1	-0.797	-0.910	40.089	7.284	7.284	0.000	0.000	0.000	0.000
210	A	226	GLU	-1	-0.839	-0.920	43.091	6.487	6.487	0.000	0.000	0.000	0.000
211	A	227	LYS	1	0.940	0.984	44.036	-6.879	-6.879	0.000	0.000	0.000	0.000
212	A	228	ASN	0	-0.035	-0.016	46.401	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	229	ASN	0	-0.015	-0.003	46.871	-0.154	-0.154	0.000	0.000	0.000	0.000
214	A	230	PHE	0	0.037	0.007	44.133	0.100	0.100	0.000	0.000	0.000	0.000
215	A	231	ILE	0	0.014	0.023	40.179	-0.097	-0.097	0.000	0.000	0.000	0.000
216	A	232	CYS	0	-0.018	-0.005	39.284	0.055	0.055	0.000	0.000	0.000	0.000
217	A	233	LEU	0	-0.015	-0.013	34.737	-0.126	-0.126	0.000	0.000	0.000	0.000
218	A	234	ILE	0	0.051	0.029	30.682	-0.013	-0.013	0.000	0.000	0.000	0.000
219	A	235	ASN	0	0.006	0.004	29.472	0.197	0.197	0.000	0.000	0.000	0.000
220	A	236	SER	0	-0.002	-0.033	25.613	-0.019	-0.019	0.000	0.000	0.000	0.000
221	A	237	GLU	-1	-0.842	-0.861	24.304	11.328	11.328	0.000	0.000	0.000	0.000
222	A	238	GLY	0	-0.055	-0.027	25.908	0.165	0.165	0.000	0.000	0.000	0.000
223	A	239	PHE	0	-0.015	-0.010	26.634	-0.164	-0.164	0.000	0.000	0.000	0.000
224	A	240	LEU	0	-0.025	-0.004	30.974	-0.106	-0.106	0.000	0.000	0.000	0.000
225	A	241	GLU	-1	-0.813	-0.881	32.785	8.915	8.915	0.000	0.000	0.000	0.000
226	A	242	ILE	0	-0.003	-0.003	35.699	-0.187	-0.187	0.000	0.000	0.000	0.000
227	A	243	SER	0	-0.012	-0.034	38.064	0.057	0.057	0.000	0.000	0.000	0.000
228	A	244	LYS	1	0.916	0.947	40.138	-6.743	-6.743	0.000	0.000	0.000	0.000
229	A	245	PHE	0	0.023	0.011	42.268	0.065	0.065	0.000	0.000	0.000	0.000
230	A	246	MET	0	-0.051	-0.034	39.289	-0.117	-0.117	0.000	0.000	0.000	0.000
231	A	247	ASP	-1	-0.760	-0.850	42.782	6.564	6.564	0.000	0.000	0.000	0.000
232	A	248	ASN	0	0.013	0.004	40.541	0.132	0.132	0.000	0.000	0.000	0.000
233	A	249	ALA	0	0.038	0.006	40.945	-0.160	-0.160	0.000	0.000	0.000	0.000
234	A	250	SER	0	0.011	0.012	39.653	-0.142	-0.142	0.000	0.000	0.000	0.000
235	A	251	LYS	1	0.868	0.929	41.769	-6.776	-6.776	0.000	0.000	0.000	0.000
236	A	252	LEU	0	-0.091	-0.048	44.761	-0.158	-0.158	0.000	0.000	0.000	0.000
237	A	253	LEU	0	-0.038	-0.019	43.681	-0.161	-0.161	0.000	0.000	0.000	0.000
238	A	254	ASN	0	-0.053	-0.034	45.597	-0.151	-0.151	0.000	0.000	0.000	0.000
239	A	255	VAL	0	-0.031	0.008	40.407	-0.039	-0.039	0.000	0.000	0.000	0.000
240	A	256	ASP	-1	-0.817	-0.921	39.532	7.772	7.772	0.000	0.000	0.000	0.000
241	A	257	TYR	0	0.005	-0.027	32.301	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	258	LEU	0	-0.046	-0.027	35.101	-0.184	-0.184	0.000	0.000	0.000	0.000
243	A	259	ASP	-1	-0.761	-0.851	38.334	6.979	6.979	0.000	0.000	0.000	0.000
244	A	260	GLU	-1	-0.838	-0.926	40.151	7.044	7.044	0.000	0.000	0.000	0.000
245	A	261	ILE	0	-0.037	-0.026	38.919	-0.111	-0.111	0.000	0.000	0.000	0.000
246	A	262	GLU	-1	-0.854	-0.919	41.726	6.637	6.637	0.000	0.000	0.000	0.000
247	A	263	ILE	0	-0.013	-0.003	39.709	-0.075	-0.075	0.000	0.000	0.000	0.000
248	A	264	GLU	-1	-0.927	-0.968	44.084	6.142	6.142	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:ASP)