FMO DATABASE

FMODB ID: V5RV1

Calculation Name: 3CDK-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CDK

Chain ID: B

ChEMBL ID:

UniProt ID: P42315

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:

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	213
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2337690.869897
FMO2-HF: Nuclear repulsion	2254767.812241
FMO2-HF: Total energy	-82923.057655
FMO2-MP2: Total energy	-83157.231673

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(B:1:MET)

Summations of interaction energy for fragment #1(B:1: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.
-3.116	4.109	1.499	-3.478	-5.247	-0.013

Interaction energy analysis for fragmet #1(B:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.062 / q_NPA : 0.014

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	B	3	GLU	-1	-0.873	-0.928	3.570	-0.845	2.065	-0.030	-1.398	-1.482	0.001
4	B	4	ALA	0	0.032	0.026	2.661	-0.754	0.030	0.413	-0.352	-0.845	0.000
5	B	5	ARG	1	0.999	0.977	2.602	0.417	1.494	0.229	-0.322	-0.985	0.003
6	B	6	LYS	1	0.977	0.996	5.978	0.293	0.293	0.000	0.000	0.000	0.000
7	B	7	ARG	1	0.861	0.938	7.684	0.579	0.579	0.000	0.000	0.000	0.000
8	B	8	MET	0	-0.036	-0.006	6.069	0.119	0.119	0.000	0.000	0.000	0.000
9	B	9	VAL	0	0.051	0.011	9.834	0.075	0.075	0.000	0.000	0.000	0.000
10	B	10	LYS	1	0.942	0.973	11.941	0.112	0.112	0.000	0.000	0.000	0.000
11	B	11	ARG	1	0.777	0.856	13.405	0.178	0.178	0.000	0.000	0.000	0.000
12	B	12	ALA	0	0.008	0.005	14.449	0.025	0.025	0.000	0.000	0.000	0.000
13	B	13	VAL	0	0.043	0.028	16.236	0.018	0.018	0.000	0.000	0.000	0.000
14	B	14	GLN	0	-0.061	-0.031	18.395	0.009	0.009	0.000	0.000	0.000	0.000
15	B	15	GLU	-1	-0.789	-0.879	19.301	-0.108	-0.108	0.000	0.000	0.000	0.000
16	B	16	ILE	0	-0.015	-0.005	20.043	0.006	0.006	0.000	0.000	0.000	0.000
17	B	17	LYS	1	0.891	0.936	23.643	0.060	0.060	0.000	0.000	0.000	0.000
18	B	18	ASP	-1	-0.827	-0.935	27.160	-0.025	-0.025	0.000	0.000	0.000	0.000
19	B	19	GLY	0	-0.029	-0.009	29.677	-0.001	-0.001	0.000	0.000	0.000	0.000
20	B	20	MET	0	-0.095	-0.015	26.179	-0.002	-0.002	0.000	0.000	0.000	0.000
21	B	21	ASN	0	0.041	0.021	27.874	0.004	0.004	0.000	0.000	0.000	0.000
22	B	22	VAL	0	-0.030	-0.024	21.629	-0.004	-0.004	0.000	0.000	0.000	0.000
23	B	23	ASN	0	-0.010	0.007	20.865	-0.001	-0.001	0.000	0.000	0.000	0.000
24	B	24	LEU	0	-0.002	-0.002	17.009	-0.009	-0.009	0.000	0.000	0.000	0.000
25	B	25	GLY	0	0.066	0.038	16.419	0.007	0.007	0.000	0.000	0.000	0.000
26	B	26	ILE	0	0.042	0.010	13.286	-0.008	-0.008	0.000	0.000	0.000	0.000
27	B	27	GLY	0	-0.027	-0.009	10.427	-0.017	-0.017	0.000	0.000	0.000	0.000
28	B	28	MET	0	-0.046	-0.040	6.673	-0.054	-0.054	0.000	0.000	0.000	0.000
29	B	29	PRO	0	0.020	0.009	9.691	-0.004	-0.004	0.000	0.000	0.000	0.000
30	B	30	THR	0	0.032	0.026	13.140	0.014	0.014	0.000	0.000	0.000	0.000
31	B	31	LEU	0	-0.030	-0.020	9.038	0.005	0.005	0.000	0.000	0.000	0.000
32	B	32	VAL	0	-0.036	-0.024	13.150	0.014	0.014	0.000	0.000	0.000	0.000
33	B	33	ALA	0	0.029	0.013	15.482	0.010	0.010	0.000	0.000	0.000	0.000
34	B	34	ASN	0	-0.007	0.006	14.795	0.017	0.017	0.000	0.000	0.000	0.000
35	B	35	GLU	-1	-0.983	-0.985	15.770	0.018	0.018	0.000	0.000	0.000	0.000
36	B	36	ILE	0	-0.018	-0.007	18.553	-0.012	-0.012	0.000	0.000	0.000	0.000
37	B	37	PRO	0	-0.032	-0.017	21.546	0.008	0.008	0.000	0.000	0.000	0.000
38	B	38	ASP	-1	-0.826	-0.925	24.221	-0.001	-0.001	0.000	0.000	0.000	0.000
39	B	39	GLY	0	-0.131	-0.053	27.701	0.000	0.000	0.000	0.000	0.000	0.000
40	B	40	VAL	0	-0.081	-0.037	25.741	-0.001	-0.001	0.000	0.000	0.000	0.000
41	B	41	HIS	0	0.032	0.028	27.374	0.001	0.001	0.000	0.000	0.000	0.000
42	B	42	VAL	0	0.009	0.019	24.509	-0.003	-0.003	0.000	0.000	0.000	0.000
43	B	43	MET	0	-0.009	-0.001	27.587	0.004	0.004	0.000	0.000	0.000	0.000
44	B	44	LEU	0	0.009	-0.005	21.533	-0.005	-0.005	0.000	0.000	0.000	0.000
45	B	45	GLN	0	-0.006	-0.013	24.720	0.002	0.002	0.000	0.000	0.000	0.000
46	B	46	SER	0	0.002	-0.051	23.592	-0.006	-0.006	0.000	0.000	0.000	0.000
47	B	47	GLU	-1	-0.892	-0.949	21.903	-0.043	-0.043	0.000	0.000	0.000	0.000
48	B	48	ASN	0	-0.062	-0.009	24.984	-0.003	-0.003	0.000	0.000	0.000	0.000
49	B	49	GLY	0	-0.016	-0.009	27.002	0.003	0.003	0.000	0.000	0.000	0.000
50	B	50	LEU	0	0.037	0.019	26.402	0.003	0.003	0.000	0.000	0.000	0.000
51	B	51	LEU	0	-0.050	-0.007	27.739	-0.004	-0.004	0.000	0.000	0.000	0.000
52	B	52	GLY	0	0.033	-0.001	27.684	0.003	0.003	0.000	0.000	0.000	0.000
53	B	53	ILE	0	-0.026	-0.012	21.998	0.003	0.003	0.000	0.000	0.000	0.000
54	B	54	GLY	0	0.011	0.013	25.017	-0.001	-0.001	0.000	0.000	0.000	0.000
55	B	55	PRO	0	-0.028	-0.022	21.938	-0.002	-0.002	0.000	0.000	0.000	0.000
56	B	56	TYR	0	-0.030	-0.025	16.865	0.001	0.001	0.000	0.000	0.000	0.000
57	B	57	PRO	0	0.013	0.037	22.786	0.003	0.003	0.000	0.000	0.000	0.000
58	B	58	LEU	0	-0.021	-0.022	25.363	0.004	0.004	0.000	0.000	0.000	0.000
59	B	59	GLU	-1	-0.948	-0.983	25.850	0.048	0.048	0.000	0.000	0.000	0.000
60	B	60	GLY	0	-0.042	-0.018	27.579	0.001	0.001	0.000	0.000	0.000	0.000
61	B	61	THR	0	-0.097	-0.052	29.702	-0.003	-0.003	0.000	0.000	0.000	0.000
62	B	62	GLU	-1	-0.932	-0.963	26.626	0.022	0.022	0.000	0.000	0.000	0.000
63	B	63	ASP	-1	-0.833	-0.921	28.511	0.005	0.005	0.000	0.000	0.000	0.000
64	B	64	ALA	0	-0.063	-0.025	28.678	-0.001	-0.001	0.000	0.000	0.000	0.000
65	B	65	ASP	-1	-0.979	-0.976	29.504	-0.001	-0.001	0.000	0.000	0.000	0.000
66	B	66	LEU	0	-0.018	-0.011	27.669	-0.003	-0.003	0.000	0.000	0.000	0.000
67	B	67	ILE	0	0.008	-0.006	23.589	0.001	0.001	0.000	0.000	0.000	0.000
68	B	68	ASN	0	0.024	0.014	18.692	-0.003	-0.003	0.000	0.000	0.000	0.000
69	B	69	ALA	0	0.048	0.015	19.772	0.002	0.002	0.000	0.000	0.000	0.000
70	B	70	GLY	0	-0.086	-0.061	17.436	-0.002	-0.002	0.000	0.000	0.000	0.000
71	B	71	LYS	1	0.836	0.918	18.296	0.029	0.029	0.000	0.000	0.000	0.000
72	B	72	GLU	-1	-0.872	-0.922	16.141	-0.014	-0.014	0.000	0.000	0.000	0.000
73	B	73	THR	0	0.060	0.035	20.713	-0.004	-0.004	0.000	0.000	0.000	0.000
74	B	74	ILE	0	-0.061	-0.025	21.763	0.001	0.001	0.000	0.000	0.000	0.000
75	B	75	THR	0	0.021	0.012	24.189	0.004	0.004	0.000	0.000	0.000	0.000
76	B	76	GLU	-1	-0.905	-0.904	26.645	-0.007	-0.007	0.000	0.000	0.000	0.000
77	B	77	VAL	0	0.003	-0.008	27.377	0.003	0.003	0.000	0.000	0.000	0.000
78	B	78	THR	0	-0.008	-0.037	30.148	0.000	0.000	0.000	0.000	0.000	0.000
79	B	79	GLY	0	-0.019	-0.006	33.183	-0.002	-0.002	0.000	0.000	0.000	0.000
80	B	80	ALA	0	-0.019	0.011	31.332	-0.002	-0.002	0.000	0.000	0.000	0.000
81	B	81	SER	0	-0.024	-0.013	32.441	0.001	0.001	0.000	0.000	0.000	0.000
82	B	82	TYR	0	-0.001	-0.026	30.233	-0.002	-0.002	0.000	0.000	0.000	0.000
83	B	83	PHE	0	-0.037	-0.012	30.145	0.000	0.000	0.000	0.000	0.000	0.000
84	B	84	ASP	-1	-0.841	-0.919	33.006	-0.015	-0.015	0.000	0.000	0.000	0.000
85	B	85	SER	0	0.037	-0.013	29.945	-0.001	-0.001	0.000	0.000	0.000	0.000
86	B	86	ALA	0	-0.043	-0.019	31.386	-0.002	-0.002	0.000	0.000	0.000	0.000
87	B	87	GLU	-1	-0.853	-0.928	34.024	-0.021	-0.021	0.000	0.000	0.000	0.000
88	B	88	SER	0	-0.031	-0.004	28.071	-0.002	-0.002	0.000	0.000	0.000	0.000
89	B	89	PHE	0	-0.022	-0.034	25.215	-0.003	-0.003	0.000	0.000	0.000	0.000
90	B	90	ALA	0	-0.027	0.007	30.348	-0.002	-0.002	0.000	0.000	0.000	0.000
91	B	91	MET	0	0.014	0.009	29.603	-0.001	-0.001	0.000	0.000	0.000	0.000
92	B	92	ILE	0	-0.049	-0.013	25.474	-0.002	-0.002	0.000	0.000	0.000	0.000
93	B	93	ARG	1	0.954	0.967	28.847	0.028	0.028	0.000	0.000	0.000	0.000
94	B	94	GLY	0	-0.061	-0.021	30.866	0.000	0.000	0.000	0.000	0.000	0.000
95	B	95	GLY	0	0.027	0.029	30.807	0.001	0.001	0.000	0.000	0.000	0.000
96	B	96	HIS	0	-0.065	-0.040	31.781	-0.001	-0.001	0.000	0.000	0.000	0.000
97	B	97	ILE	0	-0.023	0.002	25.194	0.000	0.000	0.000	0.000	0.000	0.000
98	B	98	ASP	-1	-0.786	-0.901	27.619	-0.044	-0.044	0.000	0.000	0.000	0.000
99	B	99	LEU	0	-0.051	-0.027	21.205	-0.005	-0.005	0.000	0.000	0.000	0.000
100	B	100	ALA	0	0.044	0.026	20.792	0.004	0.004	0.000	0.000	0.000	0.000
101	B	101	ILE	0	-0.023	0.002	15.238	-0.010	-0.010	0.000	0.000	0.000	0.000
102	B	102	LEU	0	0.008	-0.008	15.302	0.005	0.005	0.000	0.000	0.000	0.000
103	B	103	GLY	0	0.050	0.028	11.294	-0.021	-0.021	0.000	0.000	0.000	0.000
104	B	104	GLY	0	0.033	-0.005	10.595	0.024	0.024	0.000	0.000	0.000	0.000
105	B	105	MET	0	-0.117	-0.066	10.165	-0.013	-0.013	0.000	0.000	0.000	0.000
106	B	106	GLU	-1	-0.737	-0.850	11.671	-0.075	-0.075	0.000	0.000	0.000	0.000
107	B	107	VAL	0	-0.016	-0.006	14.359	0.002	0.002	0.000	0.000	0.000	0.000
108	B	108	SER	0	0.011	0.006	16.946	-0.003	-0.003	0.000	0.000	0.000	0.000
109	B	109	GLU	-1	-0.776	-0.888	20.353	-0.090	-0.090	0.000	0.000	0.000	0.000
110	B	110	GLN	0	-0.054	-0.027	23.193	0.003	0.003	0.000	0.000	0.000	0.000
111	B	111	GLY	0	0.042	0.022	21.491	0.005	0.005	0.000	0.000	0.000	0.000
112	B	112	ASP	-1	-0.850	-0.902	21.687	-0.067	-0.067	0.000	0.000	0.000	0.000
113	B	113	LEU	0	0.002	-0.006	15.402	-0.011	-0.011	0.000	0.000	0.000	0.000
114	B	114	ALA	0	0.044	0.033	16.685	0.010	0.010	0.000	0.000	0.000	0.000
115	B	115	ASN	0	-0.087	-0.032	13.493	0.005	0.005	0.000	0.000	0.000	0.000
116	B	116	TRP	0	0.077	0.038	14.672	0.003	0.003	0.000	0.000	0.000	0.000
117	B	117	MET	0	-0.052	-0.019	16.792	0.006	0.006	0.000	0.000	0.000	0.000
118	B	118	ILE	0	0.005	0.007	12.302	-0.002	-0.002	0.000	0.000	0.000	0.000
119	B	119	PRO	0	0.015	0.008	16.710	0.005	0.005	0.000	0.000	0.000	0.000
120	B	120	GLY	0	0.023	0.018	19.433	0.001	0.001	0.000	0.000	0.000	0.000
121	B	121	LYS	1	0.971	0.973	12.949	0.001	0.001	0.000	0.000	0.000	0.000
122	B	122	MET	0	-0.083	-0.069	14.724	0.000	0.000	0.000	0.000	0.000	0.000
123	B	123	VAL	0	0.073	0.050	17.540	0.000	0.000	0.000	0.000	0.000	0.000
124	B	124	LYS	1	0.921	0.982	15.665	0.023	0.023	0.000	0.000	0.000	0.000
125	B	125	GLY	0	0.047	0.018	19.192	0.003	0.003	0.000	0.000	0.000	0.000
126	B	126	MET	0	0.009	-0.003	18.846	-0.003	-0.003	0.000	0.000	0.000	0.000
127	B	127	GLY	0	-0.040	-0.013	20.289	-0.004	-0.004	0.000	0.000	0.000	0.000
128	B	128	GLY	0	0.124	0.057	21.557	0.001	0.001	0.000	0.000	0.000	0.000
129	B	129	ALA	0	-0.009	-0.004	18.493	-0.002	-0.002	0.000	0.000	0.000	0.000
130	B	130	MET	0	-0.010	-0.017	20.520	-0.001	-0.001	0.000	0.000	0.000	0.000
131	B	131	ASP	-1	-0.931	-0.945	23.330	-0.039	-0.039	0.000	0.000	0.000	0.000
132	B	132	LEU	0	0.056	0.003	21.012	0.000	0.000	0.000	0.000	0.000	0.000
133	B	133	VAL	0	-0.096	-0.040	20.450	-0.002	-0.002	0.000	0.000	0.000	0.000
134	B	134	ASN	0	-0.078	-0.060	23.186	-0.002	-0.002	0.000	0.000	0.000	0.000
135	B	135	GLY	0	0.008	0.026	26.446	0.002	0.002	0.000	0.000	0.000	0.000
136	B	136	ALA	0	-0.022	-0.003	24.416	0.002	0.002	0.000	0.000	0.000	0.000
137	B	137	LYS	1	0.858	0.937	26.473	0.038	0.038	0.000	0.000	0.000	0.000
138	B	138	ARG	1	0.813	0.911	22.396	0.090	0.090	0.000	0.000	0.000	0.000
139	B	139	ILE	0	0.005	0.002	20.124	-0.003	-0.003	0.000	0.000	0.000	0.000
140	B	140	VAL	0	-0.002	-0.007	16.979	-0.006	-0.006	0.000	0.000	0.000	0.000
141	B	141	VAL	0	0.019	0.017	13.708	0.001	0.001	0.000	0.000	0.000	0.000
142	B	142	ILE	0	-0.021	0.007	11.114	-0.015	-0.015	0.000	0.000	0.000	0.000
143	B	143	MET	0	-0.103	-0.058	9.005	0.017	0.017	0.000	0.000	0.000	0.000
144	B	144	GLU	-1	-0.929	-0.973	3.417	-1.667	0.787	0.887	-1.406	-1.935	-0.017
145	B	145	HIS	0	0.048	0.023	7.602	0.061	0.061	0.000	0.000	0.000	0.000
146	B	146	VAL	0	0.050	0.029	8.302	0.066	0.066	0.000	0.000	0.000	0.000
147	B	147	ASN	0	-0.078	-0.030	6.911	0.125	0.125	0.000	0.000	0.000	0.000
148	B	148	LYS	1	0.969	0.956	5.675	-0.344	-0.344	0.000	0.000	0.000	0.000
149	B	149	HIS	0	-0.035	-0.027	7.512	-0.122	-0.122	0.000	0.000	0.000	0.000
150	B	150	GLY	0	0.036	0.034	10.007	-0.023	-0.023	0.000	0.000	0.000	0.000
151	B	151	GLU	-1	-0.899	-0.938	11.381	-0.136	-0.136	0.000	0.000	0.000	0.000
152	B	152	SER	0	-0.011	-0.010	11.602	-0.001	-0.001	0.000	0.000	0.000	0.000
153	B	153	LYS	1	0.841	0.923	7.471	0.158	0.158	0.000	0.000	0.000	0.000
154	B	154	VAL	0	0.019	0.013	13.228	0.011	0.011	0.000	0.000	0.000	0.000
155	B	155	LYS	1	0.936	0.965	15.941	0.103	0.103	0.000	0.000	0.000	0.000
156	B	156	LYS	1	0.962	1.006	19.153	0.084	0.084	0.000	0.000	0.000	0.000
157	B	157	THR	0	-0.020	-0.016	22.419	0.003	0.003	0.000	0.000	0.000	0.000
158	B	158	CYS	0	-0.016	0.000	19.064	-0.006	-0.006	0.000	0.000	0.000	0.000
159	B	159	SER	0	-0.083	-0.066	17.674	0.007	0.007	0.000	0.000	0.000	0.000
160	B	160	LEU	0	-0.050	-0.028	14.334	0.008	0.008	0.000	0.000	0.000	0.000
161	B	161	PRO	0	-0.024	-0.023	18.797	-0.001	-0.001	0.000	0.000	0.000	0.000
162	B	162	LEU	0	0.024	0.012	19.409	-0.004	-0.004	0.000	0.000	0.000	0.000
163	B	163	THR	0	-0.054	-0.065	17.907	0.005	0.005	0.000	0.000	0.000	0.000
164	B	164	GLY	0	0.055	0.020	20.677	0.004	0.004	0.000	0.000	0.000	0.000
165	B	165	GLN	0	-0.042	-0.014	22.731	-0.002	-0.002	0.000	0.000	0.000	0.000
166	B	166	LYS	1	0.882	0.925	24.621	0.059	0.059	0.000	0.000	0.000	0.000
167	B	167	VAL	0	-0.006	-0.005	21.475	0.002	0.002	0.000	0.000	0.000	0.000
168	B	168	VAL	0	-0.044	-0.010	18.726	-0.001	-0.001	0.000	0.000	0.000	0.000
169	B	169	HIS	0	0.088	0.067	21.565	-0.002	-0.002	0.000	0.000	0.000	0.000
170	B	170	ARG	1	0.772	0.866	18.863	0.116	0.116	0.000	0.000	0.000	0.000
171	B	171	LEU	0	-0.032	-0.012	13.741	-0.001	-0.001	0.000	0.000	0.000	0.000
172	B	172	ILE	0	-0.056	-0.009	12.350	-0.001	-0.001	0.000	0.000	0.000	0.000
173	B	173	THR	0	0.032	0.011	10.473	-0.022	-0.022	0.000	0.000	0.000	0.000
174	B	174	ASP	-1	-0.868	-0.952	6.470	-0.953	-0.953	0.000	0.000	0.000	0.000
175	B	175	LEU	0	-0.033	-0.031	8.668	-0.018	-0.018	0.000	0.000	0.000	0.000
176	B	176	ALA	0	0.032	0.001	11.362	0.059	0.059	0.000	0.000	0.000	0.000
177	B	177	VAL	0	-0.015	0.015	14.334	-0.015	-0.015	0.000	0.000	0.000	0.000
178	B	178	PHE	0	0.038	0.005	15.848	0.014	0.014	0.000	0.000	0.000	0.000
179	B	179	ASP	-1	-0.774	-0.864	19.629	-0.109	-0.109	0.000	0.000	0.000	0.000
180	B	180	PHE	0	-0.021	-0.014	19.794	-0.001	-0.001	0.000	0.000	0.000	0.000
181	B	181	VAL	0	-0.011	-0.014	25.183	0.005	0.005	0.000	0.000	0.000	0.000
182	B	182	ASN	0	-0.047	-0.031	28.967	0.002	0.002	0.000	0.000	0.000	0.000
183	B	183	GLY	0	-0.003	0.005	27.872	0.003	0.003	0.000	0.000	0.000	0.000
184	B	184	ARG	1	0.953	0.996	27.174	0.068	0.068	0.000	0.000	0.000	0.000
185	B	185	MET	0	0.063	0.050	20.366	-0.003	-0.003	0.000	0.000	0.000	0.000
186	B	186	THR	0	-0.068	-0.047	23.630	0.007	0.007	0.000	0.000	0.000	0.000
187	B	187	LEU	0	-0.018	0.000	18.351	-0.004	-0.004	0.000	0.000	0.000	0.000
188	B	188	THR	0	-0.036	-0.039	20.385	0.013	0.013	0.000	0.000	0.000	0.000
189	B	189	GLU	-1	-0.794	-0.886	18.243	-0.132	-0.132	0.000	0.000	0.000	0.000
190	B	190	LEU	0	-0.042	-0.017	16.133	-0.016	-0.016	0.000	0.000	0.000	0.000
191	B	191	GLN	0	-0.052	-0.016	11.404	0.030	0.030	0.000	0.000	0.000	0.000
192	B	192	ASP	-1	-0.868	-0.961	11.981	-0.149	-0.149	0.000	0.000	0.000	0.000
193	B	193	GLY	0	-0.116	-0.049	11.816	0.025	0.025	0.000	0.000	0.000	0.000
194	B	194	VAL	0	-0.010	0.031	11.764	0.010	0.010	0.000	0.000	0.000	0.000
195	B	195	THR	0	0.052	0.009	14.409	0.035	0.035	0.000	0.000	0.000	0.000
196	B	196	ILE	0	0.021	-0.010	17.497	-0.019	-0.019	0.000	0.000	0.000	0.000
197	B	197	GLU	-1	-0.910	-0.952	19.834	-0.133	-0.133	0.000	0.000	0.000	0.000
198	B	198	GLU	-1	-0.816	-0.895	11.992	-0.432	-0.432	0.000	0.000	0.000	0.000
199	B	199	VAL	0	-0.016	-0.015	15.473	-0.020	-0.020	0.000	0.000	0.000	0.000
200	B	200	TYR	0	-0.013	0.011	16.931	0.009	0.009	0.000	0.000	0.000	0.000
201	B	201	GLU	-1	-0.932	-0.956	17.669	-0.189	-0.189	0.000	0.000	0.000	0.000
202	B	202	LYS	1	0.808	0.903	10.362	0.530	0.530	0.000	0.000	0.000	0.000
203	B	203	THR	0	-0.092	-0.072	14.980	-0.019	-0.019	0.000	0.000	0.000	0.000
204	B	204	GLU	-1	-0.892	-0.937	17.268	-0.104	-0.104	0.000	0.000	0.000	0.000
205	B	205	ALA	0	-0.126	-0.069	19.327	0.012	0.012	0.000	0.000	0.000	0.000
206	B	206	ASP	-1	-0.844	-0.926	21.303	-0.094	-0.094	0.000	0.000	0.000	0.000
207	B	207	PHE	0	-0.050	-0.058	20.141	0.000	0.000	0.000	0.000	0.000	0.000
208	B	208	ALA	0	-0.045	-0.008	24.524	0.003	0.003	0.000	0.000	0.000	0.000
209	B	209	VAL	0	0.022	0.005	23.829	-0.009	-0.009	0.000	0.000	0.000	0.000
210	B	210	SER	0	-0.056	-0.040	24.996	0.012	0.012	0.000	0.000	0.000	0.000
211	B	211	GLN	0	0.006	0.008	26.815	-0.002	-0.002	0.000	0.000	0.000	0.000
212	B	212	SER	0	-0.040	-0.011	27.478	0.004	0.004	0.000	0.000	0.000	0.000
213	B	213	VAL	0	0.032	0.038	21.192	-0.002	-0.002	0.000	0.000	0.000	0.000

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