FMO DATABASE

FMODB ID: 2J7ZR

Calculation Name: 5D6H-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5D6H

Chain ID: A

ChEMBL ID:

UniProt ID: Q6XBY4

Base Structure: X-ray

Registration Date: 2023-06-21

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	229
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2656315.202256
FMO2-HF: Nuclear repulsion	2568085.278121
FMO2-HF: Total energy	-88229.924135
FMO2-MP2: Total energy	-88491.043101

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:1:ALA)

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

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.
-14.066	-8.76	7.385	-5.275	-7.415	-0.043

Interaction energy analysis for fragmet #1(A:1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : -0.003

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	3	PHE	0	0.002	-0.006	2.301	0.143	0.823	3.363	-1.502	-2.541	-0.001
4	A	4	LEU	0	-0.005	0.019	5.668	-0.049	-0.049	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.004	-0.013	8.669	0.048	0.048	0.000	0.000	0.000	0.000
6	A	6	TRP	0	-0.031	0.014	11.162	0.015	0.015	0.000	0.000	0.000	0.000
7	A	7	PRO	0	0.044	0.012	14.816	0.015	0.015	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.069	0.014	13.043	-0.022	-0.022	0.000	0.000	0.000	0.000
9	A	9	TYR	0	-0.025	-0.025	16.256	-0.025	-0.025	0.000	0.000	0.000	0.000
10	A	10	PRO	0	-0.003	0.023	17.491	0.028	0.028	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.885	0.918	20.271	0.099	0.099	0.000	0.000	0.000	0.000
12	A	12	ILE	0	-0.013	-0.016	22.975	0.006	0.006	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.726	-0.830	25.901	-0.093	-0.093	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.027	0.011	29.485	0.001	0.001	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.050	-0.025	32.539	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.860	-0.909	27.309	-0.084	-0.084	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.943	0.944	28.695	0.058	0.058	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.005	-0.007	23.871	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	19	THR	0	0.036	0.047	20.460	0.005	0.005	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.005	-0.009	18.350	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.013	0.001	13.236	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	22	TRP	0	-0.009	-0.017	13.550	0.011	0.011	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.007	0.001	7.791	-0.059	-0.059	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.054	-0.036	8.958	0.017	0.017	0.000	0.000	0.000	0.000
25	A	25	ASN	0	0.002	0.011	4.734	-0.021	0.057	-0.001	-0.009	-0.067	0.000
26	A	26	THR	0	-0.033	-0.019	6.037	0.046	0.046	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.035	0.025	4.363	-0.005	0.027	-0.001	-0.008	-0.022	0.000
28	A	28	LYS	1	0.945	0.953	5.424	-1.261	-1.261	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.002	0.005	3.693	-0.025	0.135	0.000	-0.026	-0.135	0.000
30	A	30	ASP	-1	-0.836	-0.902	4.928	0.960	0.994	-0.001	-0.002	-0.031	0.000
31	A	31	ALA	0	0.034	0.025	3.079	-0.289	0.121	0.182	-0.146	-0.446	0.000
32	A	32	MET	0	-0.033	-0.020	4.733	0.063	0.064	-0.001	-0.006	0.006	0.000
33	A	33	VAL	0	0.022	0.018	5.524	-0.276	-0.276	0.000	0.000	0.000	0.000
34	A	34	GLN	0	0.002	0.001	7.938	0.187	0.187	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.033	-0.016	10.684	-0.091	-0.091	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.899	0.936	12.924	0.490	0.490	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.008	0.006	15.767	-0.031	-0.031	0.000	0.000	0.000	0.000
38	A	38	PHE	0	-0.010	0.008	16.328	0.012	0.012	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.845	0.904	20.556	0.142	0.142	0.000	0.000	0.000	0.000
40	A	40	TRP	0	-0.095	-0.070	22.009	-0.017	-0.017	0.000	0.000	0.000	0.000
41	A	41	ASN	0	0.012	-0.003	24.037	0.013	0.013	0.000	0.000	0.000	0.000
42	A	42	GLN	0	0.042	-0.003	25.733	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.866	-0.915	28.773	-0.123	-0.123	0.000	0.000	0.000	0.000
44	A	44	GLY	0	-0.028	-0.023	30.508	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.075	-0.041	31.853	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.954	0.973	27.077	0.167	0.167	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.822	-0.886	22.883	-0.226	-0.226	0.000	0.000	0.000	0.000
48	A	48	ASN	0	-0.064	-0.011	24.441	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	49	TYR	0	0.011	-0.026	20.028	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	50	SER	0	-0.040	-0.011	22.855	0.011	0.011	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.860	-0.936	21.973	-0.224	-0.224	0.000	0.000	0.000	0.000
52	A	52	GLN	0	0.017	0.000	22.231	0.025	0.025	0.000	0.000	0.000	0.000
53	A	53	SER	0	0.009	0.011	24.177	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.814	-0.861	26.448	-0.126	-0.126	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.013	-0.012	21.416	0.008	0.008	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.001	0.008	21.703	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	57	PRO	0	-0.009	-0.003	16.564	0.013	0.013	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.106	-0.011	18.137	0.011	0.011	0.000	0.000	0.000	0.000
59	A	59	PRO	0	0.043	0.005	13.842	0.009	0.009	0.000	0.000	0.000	0.000
60	A	60	PRO	0	0.089	0.026	15.019	-0.020	-0.020	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.004	0.000	11.973	-0.053	-0.053	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.016	0.005	10.581	0.046	0.046	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.950	0.981	9.221	-0.196	-0.196	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.027	0.002	6.592	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.878	0.914	6.952	-0.231	-0.231	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.022	0.019	7.382	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	67	GLY	0	-0.016	-0.007	8.343	-0.151	-0.151	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.861	-0.920	9.909	0.146	0.146	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.946	0.962	9.563	-0.039	-0.039	0.000	0.000	0.000	0.000
70	A	70	HIS	0	0.036	0.014	10.520	-0.026	-0.026	0.000	0.000	0.000	0.000
71	A	71	MET	0	-0.037	-0.024	12.404	-0.032	-0.032	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.014	0.017	11.627	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.962	0.981	15.320	0.084	0.084	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.006	-0.007	17.006	-0.015	-0.015	0.000	0.000	0.000	0.000
75	A	75	THR	0	-0.035	-0.027	20.469	0.015	0.015	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.896	0.955	24.027	0.084	0.084	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.043	-0.017	26.866	0.009	0.009	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.012	0.003	28.880	0.009	0.009	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.052	-0.036	31.458	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.029	0.022	28.526	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	PRO	0	0.001	-0.013	33.105	0.005	0.005	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.875	-0.940	35.552	-0.069	-0.069	0.000	0.000	0.000	0.000
83	A	83	GLY	0	-0.039	-0.022	37.650	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.874	0.944	33.980	0.094	0.094	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.735	-0.858	28.671	-0.131	-0.131	0.000	0.000	0.000	0.000
86	A	86	GLN	0	0.002	0.002	27.927	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	87	SER	0	0.035	0.013	25.000	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	88	TYR	0	-0.031	-0.064	21.239	0.003	0.003	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.845	0.929	15.999	0.359	0.359	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.021	0.020	13.697	0.013	0.013	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.049	-0.034	11.908	-0.050	-0.050	0.000	0.000	0.000	0.000
92	A	92	VAL	0	0.037	0.018	6.961	0.070	0.070	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.806	-0.890	7.927	-0.986	-0.986	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.825	-0.924	2.444	-14.305	-10.979	3.831	-3.395	-3.761	-0.042
95	A	95	LEU	0	-0.068	-0.041	5.359	0.094	0.094	-0.001	-0.001	0.002	0.000
96	A	96	PRO	0	0.030	0.025	6.566	-0.099	-0.099	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.023	-0.014	6.704	0.254	0.254	0.000	0.000	0.000	0.000
98	A	108	SER	0	0.016	-0.002	19.182	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	109	LYS	1	0.904	0.953	10.521	-0.195	-0.195	0.000	0.000	0.000	0.000
100	A	110	VAL	0	0.065	0.045	12.596	-0.024	-0.024	0.000	0.000	0.000	0.000
101	A	111	SER	0	-0.040	-0.026	8.329	0.086	0.086	0.000	0.000	0.000	0.000
102	A	112	PHE	0	0.002	-0.015	5.810	0.021	0.021	0.000	0.000	0.000	0.000
103	A	113	GLN	0	0.039	0.027	5.535	-0.245	-0.245	0.000	0.000	0.000	0.000
104	A	114	MET	0	-0.034	-0.002	3.548	0.830	1.187	0.008	-0.077	-0.288	0.000
105	A	115	ARG	1	0.903	0.934	5.656	0.974	0.974	0.000	0.000	0.000	0.000
106	A	116	TYR	0	-0.007	0.001	3.772	-0.470	-0.242	0.006	-0.103	-0.132	0.000
107	A	117	SER	0	-0.006	0.001	9.223	0.132	0.132	0.000	0.000	0.000	0.000
108	A	118	ILE	0	-0.017	0.000	12.684	0.008	0.008	0.000	0.000	0.000	0.000
109	A	119	PRO	0	-0.047	-0.005	15.228	0.015	0.015	0.000	0.000	0.000	0.000
110	A	120	LEU	0	0.031	0.009	18.995	0.003	0.003	0.000	0.000	0.000	0.000
111	A	121	PHE	0	0.012	0.011	20.883	0.001	0.001	0.000	0.000	0.000	0.000
112	A	122	ALA	0	0.002	0.007	24.664	0.006	0.006	0.000	0.000	0.000	0.000
113	A	123	TYR	0	-0.022	-0.012	27.132	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	124	GLY	0	0.027	0.035	30.842	0.002	0.002	0.000	0.000	0.000	0.000
115	A	125	LYS	1	0.963	0.949	34.156	0.063	0.063	0.000	0.000	0.000	0.000
116	A	126	GLY	0	0.050	0.026	37.134	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	127	ILE	0	-0.036	-0.001	33.496	0.001	0.001	0.000	0.000	0.000	0.000
118	A	128	GLY	0	0.034	0.010	31.960	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	129	SER	0	-0.024	-0.047	27.712	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	130	GLY	0	0.008	0.000	29.717	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	131	LEU	0	-0.001	-0.013	25.255	0.002	0.002	0.000	0.000	0.000	0.000
122	A	132	THR	0	0.018	0.022	29.210	0.003	0.003	0.000	0.000	0.000	0.000
123	A	133	GLU	-1	-0.836	-0.925	31.582	-0.049	-0.049	0.000	0.000	0.000	0.000
124	A	134	GLU	-1	-0.977	-0.977	34.103	-0.055	-0.055	0.000	0.000	0.000	0.000
125	A	135	SER	0	-0.018	-0.025	31.895	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	136	GLN	0	0.019	0.010	32.814	0.002	0.002	0.000	0.000	0.000	0.000
127	A	137	LYS	1	0.955	0.974	36.078	0.042	0.042	0.000	0.000	0.000	0.000
128	A	138	LEU	0	-0.076	-0.025	35.296	0.002	0.002	0.000	0.000	0.000	0.000
129	A	139	ASN	0	0.041	-0.016	33.545	0.002	0.002	0.000	0.000	0.000	0.000
130	A	140	ALA	0	-0.011	0.009	37.899	0.000	0.000	0.000	0.000	0.000	0.000
131	A	141	LYS	1	0.890	0.953	41.061	0.047	0.047	0.000	0.000	0.000	0.000
132	A	142	ASN	0	-0.011	-0.004	39.102	0.001	0.001	0.000	0.000	0.000	0.000
133	A	143	ALA	0	0.040	0.017	40.627	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	144	LEU	0	0.020	0.000	39.322	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	145	ALA	0	-0.029	0.020	36.237	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	146	LYS	1	0.925	0.927	34.612	0.068	0.068	0.000	0.000	0.000	0.000
137	A	147	PRO	0	0.043	0.047	32.331	0.001	0.001	0.000	0.000	0.000	0.000
138	A	148	VAL	0	-0.007	-0.006	34.659	0.006	0.006	0.000	0.000	0.000	0.000
139	A	149	LEU	0	0.018	0.018	33.113	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	150	GLN	0	0.019	-0.009	37.288	0.004	0.004	0.000	0.000	0.000	0.000
141	A	151	TRP	0	-0.024	-0.017	37.848	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	152	SER	0	-0.030	-0.023	38.627	0.006	0.006	0.000	0.000	0.000	0.000
143	A	153	VAL	0	0.052	0.031	38.772	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	154	ARG	1	0.939	0.974	39.606	0.079	0.079	0.000	0.000	0.000	0.000
145	A	155	ASN	0	0.052	0.034	39.372	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	156	ASN	0	-0.003	0.006	39.362	0.005	0.005	0.000	0.000	0.000	0.000
147	A	157	GLN	0	-0.004	-0.002	41.545	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	158	GLN	0	0.007	0.010	41.669	0.001	0.001	0.000	0.000	0.000	0.000
149	A	159	GLY	0	0.034	0.007	37.875	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	160	GLN	0	-0.018	-0.006	34.827	0.000	0.000	0.000	0.000	0.000	0.000
151	A	161	SER	0	-0.031	-0.044	37.943	0.001	0.001	0.000	0.000	0.000	0.000
152	A	162	GLU	-1	-0.871	-0.943	34.280	-0.119	-0.119	0.000	0.000	0.000	0.000
153	A	163	LEU	0	-0.012	-0.009	33.985	0.008	0.008	0.000	0.000	0.000	0.000
154	A	164	TYR	0	-0.034	-0.022	34.152	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	165	LEU	0	0.014	-0.010	31.722	0.006	0.006	0.000	0.000	0.000	0.000
156	A	166	LYS	1	0.920	0.982	34.076	0.075	0.075	0.000	0.000	0.000	0.000
157	A	167	ASN	0	-0.013	-0.018	31.856	0.013	0.013	0.000	0.000	0.000	0.000
158	A	168	ASN	0	-0.035	-0.032	35.350	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	169	GLY	0	-0.009	0.010	36.314	0.004	0.004	0.000	0.000	0.000	0.000
160	A	170	GLN	0	-0.006	-0.020	35.012	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	171	LYS	1	0.813	0.928	29.239	0.111	0.111	0.000	0.000	0.000	0.000
162	A	172	PHE	0	-0.047	-0.019	25.571	0.001	0.001	0.000	0.000	0.000	0.000
163	A	173	ALA	0	0.020	0.018	29.540	0.006	0.006	0.000	0.000	0.000	0.000
164	A	174	ARG	1	0.833	0.887	22.090	0.180	0.180	0.000	0.000	0.000	0.000
165	A	175	LEU	0	-0.010	-0.017	26.653	0.009	0.009	0.000	0.000	0.000	0.000
166	A	176	SER	0	0.016	0.008	25.721	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	177	ALA	0	0.021	0.012	27.196	0.001	0.001	0.000	0.000	0.000	0.000
168	A	178	LEU	0	0.015	0.007	30.684	0.002	0.002	0.000	0.000	0.000	0.000
169	A	179	LYS	1	0.916	0.984	34.194	0.076	0.076	0.000	0.000	0.000	0.000
170	A	180	THR	0	0.042	0.021	37.507	0.000	0.000	0.000	0.000	0.000	0.000
171	A	181	SER	0	0.020	-0.009	40.791	0.002	0.002	0.000	0.000	0.000	0.000
172	A	182	LYN	0	0.041	0.014	40.527	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	183	THR	0	-0.014	-0.002	40.282	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	184	GLY	0	0.016	0.028	40.939	0.002	0.002	0.000	0.000	0.000	0.000
175	A	185	ASN	0	0.017	-0.008	37.094	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	186	ASP	-1	-0.962	-0.990	31.965	-0.088	-0.088	0.000	0.000	0.000	0.000
177	A	187	ILE	0	-0.014	-0.011	35.064	0.002	0.002	0.000	0.000	0.000	0.000
178	A	188	SER	0	-0.029	-0.026	33.503	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	189	LEU	0	-0.022	0.002	30.399	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	190	GLY	0	0.081	0.047	29.447	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	191	LYS	1	0.749	0.870	28.035	0.103	0.103	0.000	0.000	0.000	0.000
182	A	192	ALA	0	-0.007	-0.029	28.323	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	193	ALA	0	0.003	0.030	24.110	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	194	PHE	0	-0.004	-0.015	25.159	0.003	0.003	0.000	0.000	0.000	0.000
185	A	195	GLY	0	0.066	0.027	24.411	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	196	TYR	0	-0.015	0.027	20.214	0.013	0.013	0.000	0.000	0.000	0.000
187	A	197	VAL	0	0.003	0.026	25.925	0.000	0.000	0.000	0.000	0.000	0.000
188	A	198	LEU	0	0.042	0.007	25.156	0.007	0.007	0.000	0.000	0.000	0.000
189	A	199	SER	0	0.045	0.031	29.141	0.007	0.007	0.000	0.000	0.000	0.000
190	A	200	ASN	0	-0.042	0.018	32.337	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	201	SER	0	0.022	-0.015	31.227	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	202	THR	0	-0.084	-0.065	33.205	0.007	0.007	0.000	0.000	0.000	0.000
193	A	203	VAL	0	0.052	0.025	28.171	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	204	LYS	1	0.877	0.950	30.985	0.131	0.131	0.000	0.000	0.000	0.000
195	A	205	PHE	0	-0.006	0.011	29.199	-0.010	-0.010	0.000	0.000	0.000	0.000
196	A	206	ALA	0	0.036	0.030	30.582	0.011	0.011	0.000	0.000	0.000	0.000
197	A	207	ILE	0	0.025	0.000	31.510	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	208	ASP	-1	-0.825	-0.904	33.493	-0.098	-0.098	0.000	0.000	0.000	0.000
199	A	209	GLN	0	0.061	0.030	35.786	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	210	SER	0	0.015	0.004	38.279	0.001	0.001	0.000	0.000	0.000	0.000
201	A	211	THR	0	0.078	0.035	35.372	0.000	0.000	0.000	0.000	0.000	0.000
202	A	212	ALA	0	0.030	0.011	38.203	0.002	0.002	0.000	0.000	0.000	0.000
203	A	213	HIS	0	-0.006	-0.017	40.249	0.001	0.001	0.000	0.000	0.000	0.000
204	A	214	GLU	-1	-0.971	-0.991	39.745	-0.063	-0.063	0.000	0.000	0.000	0.000
205	A	215	LEU	0	0.006	0.000	37.449	0.002	0.002	0.000	0.000	0.000	0.000
206	A	216	ALA	0	-0.032	-0.014	42.022	0.001	0.001	0.000	0.000	0.000	0.000
207	A	217	LYS	1	0.876	0.964	44.445	0.057	0.057	0.000	0.000	0.000	0.000
208	A	218	THR	0	0.050	0.024	43.389	0.003	0.003	0.000	0.000	0.000	0.000
209	A	219	SER	0	-0.010	-0.021	45.502	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	220	LYS	1	0.865	0.931	43.224	0.056	0.056	0.000	0.000	0.000	0.000
211	A	221	ILE	0	-0.009	0.008	37.438	0.002	0.002	0.000	0.000	0.000	0.000
212	A	222	TYR	0	0.002	-0.002	37.634	0.001	0.001	0.000	0.000	0.000	0.000
213	A	223	GLY	0	0.044	0.039	33.588	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	224	VAL	0	-0.020	-0.009	29.968	0.006	0.006	0.000	0.000	0.000	0.000
215	A	225	ASP	-1	-0.770	-0.893	29.477	-0.131	-0.131	0.000	0.000	0.000	0.000
216	A	226	SER	0	0.010	0.007	25.346	0.001	0.001	0.000	0.000	0.000	0.000
217	A	227	SER	0	-0.078	-0.045	26.263	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	228	GLY	0	0.031	0.024	27.580	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	229	ILE	0	-0.035	-0.012	28.006	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	230	LYS	1	0.939	0.975	28.576	0.063	0.063	0.000	0.000	0.000	0.000
221	A	231	GLN	0	0.009	-0.003	27.438	-0.016	-0.016	0.000	0.000	0.000	0.000
222	A	232	GLU	-1	-0.971	-0.985	30.475	-0.072	-0.072	0.000	0.000	0.000	0.000
223	A	233	LEU	0	-0.035	-0.009	33.301	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	234	ILE	0	0.022	0.022	33.190	0.003	0.003	0.000	0.000	0.000	0.000
225	A	235	GLU	-1	-0.884	-0.963	36.826	-0.060	-0.060	0.000	0.000	0.000	0.000
226	A	236	ILE	0	-0.039	-0.006	34.817	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	237	THR	0	0.026	0.006	39.339	0.004	0.004	0.000	0.000	0.000	0.000
228	A	238	LYS	1	0.862	0.968	41.631	0.058	0.058	0.000	0.000	0.000	0.000
229	A	239	MET	0	-0.022	-0.006	42.709	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:1:ALA)