FMO DATABASE

FMODB ID: V51J1

Calculation Name: 3GVC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GVC

Chain ID: A

ChEMBL ID:

UniProt ID: I6XZC4

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:

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	251
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2771191.720013
FMO2-HF: Nuclear repulsion	2680015.19837
FMO2-HF: Total energy	-91176.521644
FMO2-MP2: Total energy	-91433.125254

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:27:LEU)

Summations of interaction energy for fragment #1(A:27:LEU)

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.
-20.421	-9.052	3.847	-4.509	-10.709	-0.02

Interaction energy analysis for fragmet #1(A:27:LEU)

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 : -0.024

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	29	GLY	0	-0.051	-0.020	3.821	1.115	2.230	-0.010	-0.419	-0.686	0.001
4	A	30	LYS	1	0.878	0.951	3.024	-2.584	-1.574	0.207	-0.241	-0.976	0.000
5	A	31	VAL	0	0.037	0.021	5.083	-0.528	-0.489	-0.001	-0.002	-0.036	0.000
6	A	32	ALA	0	0.000	-0.009	5.582	0.243	0.243	0.000	0.000	0.000	0.000
7	A	33	ILE	0	0.028	0.024	7.712	-0.050	-0.050	0.000	0.000	0.000	0.000
8	A	34	VAL	0	-0.011	-0.010	8.780	0.032	0.032	0.000	0.000	0.000	0.000
9	A	35	THR	0	0.039	0.020	11.398	0.004	0.004	0.000	0.000	0.000	0.000
10	A	36	GLY	0	0.015	0.005	14.639	-0.013	-0.013	0.000	0.000	0.000	0.000
11	A	37	ALA	0	-0.016	-0.013	13.359	-0.018	-0.018	0.000	0.000	0.000	0.000
12	A	38	GLY	0	0.043	0.033	14.914	-0.039	-0.039	0.000	0.000	0.000	0.000
13	A	39	ALA	0	-0.018	-0.024	17.908	0.001	0.001	0.000	0.000	0.000	0.000
14	A	40	GLY	0	-0.009	-0.004	17.539	0.002	0.002	0.000	0.000	0.000	0.000
15	A	41	ILE	0	0.038	0.006	12.868	-0.042	-0.042	0.000	0.000	0.000	0.000
16	A	42	GLY	0	0.045	0.025	12.697	-0.067	-0.067	0.000	0.000	0.000	0.000
17	A	43	LEU	0	0.003	0.028	12.130	-0.078	-0.078	0.000	0.000	0.000	0.000
18	A	44	ALA	0	-0.057	-0.035	12.245	-0.092	-0.092	0.000	0.000	0.000	0.000
19	A	45	VAL	0	0.009	-0.009	7.529	-0.144	-0.144	0.000	0.000	0.000	0.000
20	A	46	ALA	0	0.008	0.013	7.595	-0.220	-0.220	0.000	0.000	0.000	0.000
21	A	47	ARG	1	0.895	0.926	8.596	0.446	0.446	0.000	0.000	0.000	0.000
22	A	48	ARG	1	0.954	0.999	5.697	1.413	1.413	0.000	0.000	0.000	0.000
23	A	49	LEU	0	0.005	-0.015	2.703	-1.054	-0.657	0.894	-0.186	-1.105	0.000
24	A	50	ALA	0	0.000	0.003	4.820	-0.927	-0.895	-0.001	-0.003	-0.027	0.000
25	A	51	ASP	-1	-0.941	-0.969	7.218	-1.548	-1.548	0.000	0.000	0.000	0.000
26	A	52	GLU	-1	-0.995	-0.993	2.453	-7.764	-5.549	0.967	-0.900	-2.282	-0.008
27	A	53	GLY	0	-0.033	-0.017	3.191	-4.339	-2.658	0.098	-1.105	-0.674	-0.009
28	A	54	CYS	0	-0.092	-0.028	3.454	-0.219	0.580	0.202	-0.215	-0.786	-0.001
29	A	55	HIS	0	0.044	0.029	4.994	0.317	0.413	-0.001	-0.006	-0.089	0.000
30	A	56	VAL	0	-0.003	-0.017	7.209	0.036	0.036	0.000	0.000	0.000	0.000
31	A	57	LEU	0	0.014	0.010	9.686	0.073	0.073	0.000	0.000	0.000	0.000
32	A	58	CYS	0	-0.048	-0.030	12.475	-0.017	-0.017	0.000	0.000	0.000	0.000
33	A	59	ALA	0	0.038	0.012	14.257	0.044	0.044	0.000	0.000	0.000	0.000
34	A	60	ASP	-1	-0.846	-0.951	16.658	-0.259	-0.259	0.000	0.000	0.000	0.000
35	A	61	ILE	0	-0.003	0.019	19.450	0.012	0.012	0.000	0.000	0.000	0.000
36	A	62	ASP	-1	-0.912	-0.955	22.646	-0.174	-0.174	0.000	0.000	0.000	0.000
37	A	63	GLY	0	0.006	-0.022	22.320	-0.020	-0.020	0.000	0.000	0.000	0.000
38	A	64	ASP	-1	-0.830	-0.894	22.755	-0.190	-0.190	0.000	0.000	0.000	0.000
39	A	65	ALA	0	-0.049	-0.020	21.130	-0.023	-0.023	0.000	0.000	0.000	0.000
40	A	66	ALA	0	-0.045	-0.019	18.426	-0.038	-0.038	0.000	0.000	0.000	0.000
41	A	67	ASP	-1	-0.828	-0.932	18.349	-0.284	-0.284	0.000	0.000	0.000	0.000
42	A	68	ALA	0	-0.041	-0.019	20.048	-0.030	-0.030	0.000	0.000	0.000	0.000
43	A	69	ALA	0	-0.045	-0.018	15.674	-0.030	-0.030	0.000	0.000	0.000	0.000
44	A	70	ALA	0	0.016	-0.001	15.352	-0.064	-0.064	0.000	0.000	0.000	0.000
45	A	71	THR	0	-0.041	-0.017	16.426	-0.028	-0.028	0.000	0.000	0.000	0.000
46	A	72	LYS	1	0.862	0.927	16.822	0.387	0.387	0.000	0.000	0.000	0.000
47	A	73	ILE	0	-0.042	-0.022	11.175	-0.026	-0.026	0.000	0.000	0.000	0.000
48	A	74	GLY	0	0.040	0.028	14.289	-0.052	-0.052	0.000	0.000	0.000	0.000
49	A	75	CYS	0	-0.076	-0.040	10.379	0.048	0.048	0.000	0.000	0.000	0.000
50	A	76	GLY	0	0.002	0.000	11.713	-0.112	-0.112	0.000	0.000	0.000	0.000
51	A	77	ALA	0	-0.015	-0.004	12.335	0.048	0.048	0.000	0.000	0.000	0.000
52	A	78	ALA	0	0.028	0.029	13.405	0.071	0.071	0.000	0.000	0.000	0.000
53	A	79	ALA	0	0.016	0.022	15.306	-0.041	-0.041	0.000	0.000	0.000	0.000
54	A	80	CYS	0	-0.044	-0.025	17.558	0.037	0.037	0.000	0.000	0.000	0.000
55	A	81	ARG	1	0.951	0.973	19.384	0.118	0.118	0.000	0.000	0.000	0.000
56	A	82	VAL	0	-0.026	-0.044	18.688	0.015	0.015	0.000	0.000	0.000	0.000
57	A	83	ASP	-1	-0.814	-0.865	21.779	-0.104	-0.104	0.000	0.000	0.000	0.000
58	A	84	VAL	0	-0.011	-0.018	19.302	0.011	0.011	0.000	0.000	0.000	0.000
59	A	85	SER	0	-0.080	-0.063	22.528	0.014	0.014	0.000	0.000	0.000	0.000
60	A	86	ASP	-1	-0.826	-0.928	25.467	-0.049	-0.049	0.000	0.000	0.000	0.000
61	A	87	GLU	-1	-0.761	-0.863	24.498	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	88	GLN	0	-0.020	-0.013	24.269	0.006	0.006	0.000	0.000	0.000	0.000
63	A	89	GLN	0	0.069	0.045	23.774	-0.014	-0.014	0.000	0.000	0.000	0.000
64	A	90	ILE	0	-0.019	0.001	19.118	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	91	ILE	0	-0.039	-0.028	19.916	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	92	ALA	0	0.023	0.016	21.382	0.001	0.001	0.000	0.000	0.000	0.000
67	A	93	MET	0	0.008	0.018	16.079	-0.018	-0.018	0.000	0.000	0.000	0.000
68	A	94	VAL	0	-0.047	-0.026	16.084	-0.019	-0.019	0.000	0.000	0.000	0.000
69	A	95	ASP	-1	-0.860	-0.936	17.019	-0.032	-0.032	0.000	0.000	0.000	0.000
70	A	96	ALA	0	-0.041	-0.016	18.663	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	97	CYS	0	-0.022	-0.002	12.628	-0.039	-0.039	0.000	0.000	0.000	0.000
72	A	98	VAL	0	-0.032	-0.004	14.498	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	99	ALA	0	-0.043	-0.017	16.278	0.003	0.003	0.000	0.000	0.000	0.000
74	A	100	ALA	0	-0.051	-0.015	15.474	0.004	0.004	0.000	0.000	0.000	0.000
75	A	101	PHE	0	-0.010	-0.031	11.515	-0.038	-0.038	0.000	0.000	0.000	0.000
76	A	102	GLY	0	-0.018	0.001	12.792	0.011	0.011	0.000	0.000	0.000	0.000
77	A	103	GLY	0	-0.020	-0.023	13.122	0.058	0.058	0.000	0.000	0.000	0.000
78	A	104	VAL	0	0.000	-0.011	10.689	-0.077	-0.077	0.000	0.000	0.000	0.000
79	A	105	ASP	-1	-0.784	-0.866	6.607	0.372	0.372	0.000	0.000	0.000	0.000
80	A	106	LYS	1	0.849	0.910	3.209	-2.570	-1.980	0.029	-0.101	-0.519	0.001
81	A	107	LEU	0	0.012	0.022	7.338	-0.136	-0.136	0.000	0.000	0.000	0.000
82	A	108	VAL	0	-0.001	-0.002	7.568	0.050	0.050	0.000	0.000	0.000	0.000
83	A	109	ALA	0	-0.002	0.007	10.337	-0.035	-0.035	0.000	0.000	0.000	0.000
84	A	110	ASN	0	0.008	-0.025	13.661	0.032	0.032	0.000	0.000	0.000	0.000
85	A	111	ALA	0	-0.035	0.000	15.372	0.003	0.003	0.000	0.000	0.000	0.000
86	A	112	GLY	0	-0.008	-0.009	18.521	0.017	0.017	0.000	0.000	0.000	0.000
87	A	113	VAL	0	-0.016	0.001	21.663	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	114	VAL	0	0.013	-0.011	25.130	0.006	0.006	0.000	0.000	0.000	0.000
89	A	115	HIS	0	-0.006	-0.009	27.247	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	116	LEU	0	-0.047	-0.019	30.626	0.001	0.001	0.000	0.000	0.000	0.000
91	A	117	ALA	0	0.046	0.018	33.462	0.001	0.001	0.000	0.000	0.000	0.000
92	A	118	SER	0	-0.031	-0.006	35.900	0.001	0.001	0.000	0.000	0.000	0.000
93	A	119	LEU	0	0.018	-0.012	35.646	0.000	0.000	0.000	0.000	0.000	0.000
94	A	120	ILE	0	-0.049	-0.028	38.354	0.001	0.001	0.000	0.000	0.000	0.000
95	A	121	ASP	-1	-0.844	-0.901	40.945	-0.040	-0.040	0.000	0.000	0.000	0.000
96	A	122	THR	0	-0.110	-0.053	35.526	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	123	THR	0	0.028	0.018	38.187	0.003	0.003	0.000	0.000	0.000	0.000
98	A	124	VAL	0	0.031	-0.009	37.403	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	125	GLU	-1	-0.901	-0.934	36.367	-0.051	-0.051	0.000	0.000	0.000	0.000
100	A	126	ASP	-1	-0.810	-0.909	34.137	-0.066	-0.066	0.000	0.000	0.000	0.000
101	A	127	PHE	0	-0.043	-0.032	32.495	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	128	ASP	-1	-0.878	-0.950	31.677	-0.037	-0.037	0.000	0.000	0.000	0.000
103	A	129	ARG	1	0.860	0.932	29.964	0.077	0.077	0.000	0.000	0.000	0.000
104	A	130	VAL	0	0.002	-0.002	27.384	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	131	ILE	0	-0.021	-0.013	26.791	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	132	ALA	0	-0.047	-0.021	26.383	0.000	0.000	0.000	0.000	0.000	0.000
107	A	133	ILE	0	0.017	0.003	23.379	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	134	ASN	0	-0.003	-0.006	22.330	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	135	LEU	0	-0.019	0.005	21.589	0.000	0.000	0.000	0.000	0.000	0.000
110	A	136	ARG	1	0.885	0.931	22.689	0.048	0.048	0.000	0.000	0.000	0.000
111	A	137	GLY	0	0.081	0.052	22.079	0.007	0.007	0.000	0.000	0.000	0.000
112	A	138	ALA	0	0.030	0.015	18.358	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	139	TRP	0	0.010	-0.005	18.381	0.008	0.008	0.000	0.000	0.000	0.000
114	A	140	LEU	0	-0.017	-0.007	20.181	0.014	0.014	0.000	0.000	0.000	0.000
115	A	141	CYS	0	-0.015	-0.017	16.047	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	142	THR	0	0.018	0.016	16.122	0.015	0.015	0.000	0.000	0.000	0.000
117	A	143	LYS	1	0.808	0.903	17.143	0.009	0.009	0.000	0.000	0.000	0.000
118	A	144	HIS	1	0.828	0.868	19.422	0.016	0.016	0.000	0.000	0.000	0.000
119	A	145	ALA	0	0.061	0.047	13.788	0.002	0.002	0.000	0.000	0.000	0.000
120	A	146	ALA	0	0.039	0.014	15.353	0.026	0.026	0.000	0.000	0.000	0.000
121	A	147	PRO	0	-0.020	-0.015	16.445	0.033	0.033	0.000	0.000	0.000	0.000
122	A	148	ARG	1	0.891	0.949	15.139	-0.026	-0.026	0.000	0.000	0.000	0.000
123	A	149	MET	0	-0.028	-0.005	10.107	0.033	0.033	0.000	0.000	0.000	0.000
124	A	150	ILE	0	-0.025	-0.007	13.826	0.061	0.061	0.000	0.000	0.000	0.000
125	A	151	GLU	-1	-0.928	-0.955	16.593	0.136	0.136	0.000	0.000	0.000	0.000
126	A	152	ARG	1	0.823	0.902	9.190	-0.184	-0.184	0.000	0.000	0.000	0.000
127	A	153	GLY	0	-0.037	-0.008	12.501	0.090	0.090	0.000	0.000	0.000	0.000
128	A	154	GLY	0	-0.003	0.004	12.340	0.041	0.041	0.000	0.000	0.000	0.000
129	A	155	GLY	0	0.004	-0.011	8.940	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	156	ALA	0	-0.075	-0.028	6.984	0.032	0.032	0.000	0.000	0.000	0.000
131	A	157	ILE	0	0.023	0.007	8.655	-0.082	-0.082	0.000	0.000	0.000	0.000
132	A	158	VAL	0	-0.009	-0.007	7.912	0.027	0.027	0.000	0.000	0.000	0.000
133	A	159	ASN	0	-0.019	-0.018	10.790	-0.062	-0.062	0.000	0.000	0.000	0.000
134	A	160	LEU	0	0.044	0.022	12.672	0.003	0.003	0.000	0.000	0.000	0.000
135	A	161	SER	0	-0.035	-0.027	15.483	0.007	0.007	0.000	0.000	0.000	0.000
136	A	162	SER	0	0.012	-0.014	18.891	-0.021	-0.021	0.000	0.000	0.000	0.000
137	A	163	LEU	0	0.085	0.050	21.041	0.014	0.014	0.000	0.000	0.000	0.000
138	A	164	ALA	0	-0.002	-0.010	23.110	0.011	0.011	0.000	0.000	0.000	0.000
139	A	165	GLY	0	-0.048	-0.016	24.026	0.005	0.005	0.000	0.000	0.000	0.000
140	A	166	GLN	0	-0.051	-0.027	23.228	0.015	0.015	0.000	0.000	0.000	0.000
141	A	167	VAL	0	0.000	0.004	26.057	0.007	0.007	0.000	0.000	0.000	0.000
142	A	168	ALA	0	-0.015	-0.007	28.588	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	169	VAL	0	0.042	0.030	28.418	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	170	GLY	0	0.010	0.016	31.349	0.001	0.001	0.000	0.000	0.000	0.000
145	A	171	GLY	0	0.053	0.017	33.856	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	172	THR	0	-0.015	-0.024	29.222	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	173	GLY	0	0.064	0.045	30.259	0.000	0.000	0.000	0.000	0.000	0.000
148	A	174	ALA	0	0.068	0.037	30.979	0.002	0.002	0.000	0.000	0.000	0.000
149	A	175	TYR	0	0.017	0.009	23.090	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	176	GLY	0	0.068	0.034	26.602	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	177	MET	0	-0.019	-0.017	26.969	0.006	0.006	0.000	0.000	0.000	0.000
152	A	178	SER	0	-0.062	-0.029	25.754	0.002	0.002	0.000	0.000	0.000	0.000
153	A	179	LYS	1	0.921	0.961	19.854	0.120	0.120	0.000	0.000	0.000	0.000
154	A	180	ALA	0	0.044	0.026	22.555	0.005	0.005	0.000	0.000	0.000	0.000
155	A	181	GLY	0	-0.009	-0.006	23.967	0.009	0.009	0.000	0.000	0.000	0.000
156	A	182	ILE	0	-0.011	-0.003	18.487	0.010	0.010	0.000	0.000	0.000	0.000
157	A	183	ILE	0	-0.027	-0.007	19.665	0.011	0.011	0.000	0.000	0.000	0.000
158	A	184	GLN	0	-0.009	0.000	20.373	0.014	0.014	0.000	0.000	0.000	0.000
159	A	185	LEU	0	0.007	0.010	18.041	0.014	0.014	0.000	0.000	0.000	0.000
160	A	186	SER	0	0.046	0.037	16.087	0.014	0.014	0.000	0.000	0.000	0.000
161	A	187	ARG	1	0.926	0.968	17.800	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	188	ILE	0	-0.003	0.005	20.273	0.016	0.016	0.000	0.000	0.000	0.000
163	A	189	THR	0	-0.003	-0.011	16.258	0.006	0.006	0.000	0.000	0.000	0.000
164	A	190	ALA	0	-0.024	-0.012	16.770	0.023	0.023	0.000	0.000	0.000	0.000
165	A	191	ALA	0	-0.069	-0.032	17.894	0.023	0.023	0.000	0.000	0.000	0.000
166	A	192	GLU	-1	-0.964	-0.982	21.382	0.105	0.105	0.000	0.000	0.000	0.000
167	A	193	LEU	0	0.020	0.011	16.898	0.008	0.008	0.000	0.000	0.000	0.000
168	A	194	ARG	1	0.985	1.011	16.699	-0.194	-0.194	0.000	0.000	0.000	0.000
169	A	195	SER	0	-0.078	-0.044	17.279	0.042	0.042	0.000	0.000	0.000	0.000
170	A	196	SER	0	-0.008	-0.006	17.761	0.000	0.000	0.000	0.000	0.000	0.000
171	A	197	GLY	0	0.034	0.025	14.279	0.023	0.023	0.000	0.000	0.000	0.000
172	A	198	ILE	0	-0.026	-0.003	12.338	0.081	0.081	0.000	0.000	0.000	0.000
173	A	199	ARG	1	0.811	0.913	7.260	-0.756	-0.756	0.000	0.000	0.000	0.000
174	A	200	SER	0	0.023	0.009	11.995	-0.022	-0.022	0.000	0.000	0.000	0.000
175	A	201	ASN	0	0.009	0.018	11.027	-0.017	-0.017	0.000	0.000	0.000	0.000
176	A	202	THR	0	-0.028	-0.012	13.191	-0.023	-0.023	0.000	0.000	0.000	0.000
177	A	203	LEU	0	0.023	0.024	11.631	0.008	0.008	0.000	0.000	0.000	0.000
178	A	204	LEU	0	-0.040	-0.032	14.444	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	205	PRO	0	0.027	0.025	16.478	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	206	ALA	0	0.009	0.003	18.209	0.019	0.019	0.000	0.000	0.000	0.000
181	A	207	PHE	0	-0.046	-0.018	21.897	0.002	0.002	0.000	0.000	0.000	0.000
182	A	208	VAL	0	0.021	0.011	17.673	-0.011	-0.011	0.000	0.000	0.000	0.000
183	A	209	ASP	-1	-0.864	-0.935	20.829	-0.214	-0.214	0.000	0.000	0.000	0.000
184	A	210	THR	0	-0.026	-0.009	18.927	-0.023	-0.023	0.000	0.000	0.000	0.000
185	A	211	PRO	0	0.070	0.023	21.546	0.018	0.018	0.000	0.000	0.000	0.000
186	A	212	MET	0	0.005	0.019	21.240	0.015	0.015	0.000	0.000	0.000	0.000
187	A	213	GLN	0	0.025	-0.004	21.587	0.019	0.019	0.000	0.000	0.000	0.000
188	A	214	GLN	0	-0.022	-0.005	25.238	0.023	0.023	0.000	0.000	0.000	0.000
189	A	215	THR	0	-0.022	-0.015	27.560	0.011	0.011	0.000	0.000	0.000	0.000
190	A	216	ALA	0	-0.025	-0.007	27.792	0.009	0.009	0.000	0.000	0.000	0.000
191	A	217	MET	0	-0.032	-0.050	26.322	0.011	0.011	0.000	0.000	0.000	0.000
192	A	218	ALA	0	-0.037	0.001	30.273	0.006	0.006	0.000	0.000	0.000	0.000
193	A	219	MET	0	-0.018	0.002	33.076	0.005	0.005	0.000	0.000	0.000	0.000
194	A	220	PHE	0	-0.037	-0.009	34.600	0.002	0.002	0.000	0.000	0.000	0.000
195	A	221	ASP	-1	-0.937	-0.973	36.696	-0.073	-0.073	0.000	0.000	0.000	0.000
196	A	222	GLY	0	0.020	0.019	39.726	0.004	0.004	0.000	0.000	0.000	0.000
197	A	223	ALA	0	-0.010	-0.025	41.497	0.000	0.000	0.000	0.000	0.000	0.000
198	A	224	LEU	0	0.010	0.005	42.584	0.002	0.002	0.000	0.000	0.000	0.000
199	A	225	GLY	0	0.032	0.022	39.576	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	226	ALA	0	-0.008	-0.002	38.874	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	227	GLY	0	-0.044	-0.037	36.758	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	228	GLY	0	0.052	0.026	35.776	0.001	0.001	0.000	0.000	0.000	0.000
203	A	229	ALA	0	0.041	0.014	31.103	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	230	ARG	1	1.003	1.001	31.500	0.086	0.086	0.000	0.000	0.000	0.000
205	A	231	SER	0	0.010	-0.005	31.762	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	232	MET	0	-0.052	-0.004	31.390	0.002	0.002	0.000	0.000	0.000	0.000
207	A	233	ILE	0	0.033	0.018	26.330	0.001	0.001	0.000	0.000	0.000	0.000
208	A	234	ALA	0	-0.022	-0.012	28.189	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	235	ARG	1	0.875	0.944	30.054	0.067	0.067	0.000	0.000	0.000	0.000
210	A	236	LEU	0	-0.057	-0.033	27.853	0.005	0.005	0.000	0.000	0.000	0.000
211	A	237	GLN	0	0.003	-0.016	22.446	0.006	0.006	0.000	0.000	0.000	0.000
212	A	238	GLY	0	0.015	0.029	24.801	-0.009	-0.009	0.000	0.000	0.000	0.000
213	A	239	ARG	1	0.764	0.836	19.672	0.229	0.229	0.000	0.000	0.000	0.000
214	A	240	MET	0	0.016	0.026	22.859	0.003	0.003	0.000	0.000	0.000	0.000
215	A	241	ALA	0	0.002	0.009	18.393	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	242	ALA	0	0.035	0.015	17.350	0.008	0.008	0.000	0.000	0.000	0.000
217	A	243	PRO	0	0.026	-0.012	15.759	-0.009	-0.009	0.000	0.000	0.000	0.000
218	A	244	GLU	-1	-0.795	-0.911	12.664	-0.513	-0.513	0.000	0.000	0.000	0.000
219	A	245	GLU	-1	-0.799	-0.857	11.906	-0.362	-0.362	0.000	0.000	0.000	0.000
220	A	246	MET	0	-0.003	0.001	12.452	0.005	0.005	0.000	0.000	0.000	0.000
221	A	247	ALA	0	0.016	0.013	9.204	0.011	0.011	0.000	0.000	0.000	0.000
222	A	248	GLY	0	-0.001	-0.003	7.668	-0.128	-0.128	0.000	0.000	0.000	0.000
223	A	249	ILE	0	0.004	0.011	7.688	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	250	VAL	0	-0.010	-0.001	6.503	0.083	0.083	0.000	0.000	0.000	0.000
225	A	251	VAL	0	0.059	0.017	2.454	-0.497	0.078	0.768	-0.248	-1.095	0.001
226	A	252	PHE	0	0.041	0.030	3.211	-1.082	0.001	0.073	-0.564	-0.593	-0.005
227	A	253	LEU	0	-0.016	0.013	5.760	0.334	0.334	0.000	0.000	0.000	0.000
228	A	254	LEU	0	-0.008	-0.002	3.365	-0.207	0.193	0.022	-0.075	-0.348	0.000
229	A	255	SER	0	-0.065	-0.058	2.491	-0.412	0.680	0.593	-0.417	-1.269	0.000
230	A	256	ASP	-1	-0.914	-0.969	3.967	2.004	2.249	0.007	-0.027	-0.224	0.000
231	A	257	ASP	-1	-0.887	-0.941	5.569	0.273	0.273	0.000	0.000	0.000	0.000
232	A	258	ALA	0	-0.092	-0.034	7.188	-0.162	-0.162	0.000	0.000	0.000	0.000
233	A	259	SER	0	-0.006	-0.001	9.152	-0.097	-0.097	0.000	0.000	0.000	0.000
234	A	260	MET	0	-0.007	-0.012	10.676	-0.051	-0.051	0.000	0.000	0.000	0.000
235	A	261	ILE	0	-0.041	-0.009	11.227	-0.076	-0.076	0.000	0.000	0.000	0.000
236	A	262	THR	0	0.008	-0.004	12.259	0.039	0.039	0.000	0.000	0.000	0.000
237	A	263	GLY	0	0.017	0.006	14.701	-0.017	-0.017	0.000	0.000	0.000	0.000
238	A	264	THR	0	-0.087	-0.043	14.444	-0.034	-0.034	0.000	0.000	0.000	0.000
239	A	265	THR	0	0.015	-0.008	16.056	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	266	GLN	0	0.011	0.000	12.648	-0.017	-0.017	0.000	0.000	0.000	0.000
241	A	267	ILE	0	-0.001	0.002	15.687	-0.020	-0.020	0.000	0.000	0.000	0.000
242	A	268	ALA	0	0.014	0.011	15.263	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	269	ASP	-1	-0.768	-0.919	17.381	-0.108	-0.108	0.000	0.000	0.000	0.000
244	A	270	GLY	0	-0.005	0.010	20.358	0.006	0.006	0.000	0.000	0.000	0.000
245	A	271	GLY	0	0.038	0.024	22.149	0.006	0.006	0.000	0.000	0.000	0.000
246	A	272	THR	0	-0.042	-0.011	24.487	0.011	0.011	0.000	0.000	0.000	0.000
247	A	273	ILE	0	-0.026	-0.044	24.028	0.007	0.007	0.000	0.000	0.000	0.000
248	A	274	ALA	0	-0.050	-0.012	25.309	0.008	0.008	0.000	0.000	0.000	0.000
249	A	275	ALA	0	-0.010	-0.003	27.223	0.007	0.007	0.000	0.000	0.000	0.000
250	A	276	LEU	0	-0.034	-0.006	30.633	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	277	TRP	0	-0.024	-0.012	27.674	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:27:LEU)