FMO DATABASE

FMODB ID: 17G8Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2771898.775784
FMO2-HF: Nuclear repulsion	2680721.520651
FMO2-HF: Total energy	-91177.255134
FMO2-MP2: Total energy	-91433.795439

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.
-17.296	-5.958	3.624	-4.427	-10.536	-0.018

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 : -0.003 / q_NPA : -0.019

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	-0.054	-0.024	3.821	0.872	2.013	-0.009	-0.442	-0.690	0.002
4	A	30	LYS	1	0.883	0.951	3.066	-2.477	-1.438	0.231	-0.254	-1.016	0.000
5	A	31	VAL	0	0.031	0.011	5.131	-0.442	-0.406	-0.001	-0.003	-0.032	0.000
6	A	32	ALA	0	0.001	-0.004	5.469	0.200	0.200	0.000	0.000	0.000	0.000
7	A	33	ILE	0	0.021	0.016	7.567	-0.030	-0.030	0.000	0.000	0.000	0.000
8	A	34	VAL	0	-0.007	-0.004	8.993	0.021	0.021	0.000	0.000	0.000	0.000
9	A	35	THR	0	0.040	0.015	11.508	0.012	0.012	0.000	0.000	0.000	0.000
10	A	36	GLY	0	0.018	0.004	14.821	-0.016	-0.016	0.000	0.000	0.000	0.000
11	A	37	ALA	0	-0.021	-0.013	13.734	-0.018	-0.018	0.000	0.000	0.000	0.000
12	A	38	GLY	0	0.042	0.029	15.102	-0.033	-0.033	0.000	0.000	0.000	0.000
13	A	39	ALA	0	-0.027	-0.028	17.936	0.005	0.005	0.000	0.000	0.000	0.000
14	A	40	GLY	0	-0.012	-0.005	17.501	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	41	ILE	0	0.033	0.003	12.882	-0.038	-0.038	0.000	0.000	0.000	0.000
16	A	42	GLY	0	0.056	0.035	12.605	-0.069	-0.069	0.000	0.000	0.000	0.000
17	A	43	LEU	0	-0.001	0.025	12.131	-0.075	-0.075	0.000	0.000	0.000	0.000
18	A	44	ALA	0	-0.044	-0.031	12.317	-0.079	-0.079	0.000	0.000	0.000	0.000
19	A	45	VAL	0	0.001	-0.014	7.566	-0.133	-0.133	0.000	0.000	0.000	0.000
20	A	46	ALA	0	0.003	0.009	7.531	-0.216	-0.216	0.000	0.000	0.000	0.000
21	A	47	ARG	1	0.861	0.898	8.644	0.424	0.424	0.000	0.000	0.000	0.000
22	A	48	ARG	1	0.848	0.934	5.906	1.749	1.749	0.000	0.000	0.000	0.000
23	A	49	LEU	0	-0.010	-0.021	2.493	-1.075	-0.550	0.625	-0.175	-0.975	0.000
24	A	50	ALA	0	-0.011	-0.002	4.906	-0.789	-0.764	-0.001	-0.003	-0.021	0.000
25	A	51	ASP	-1	-0.905	-0.955	7.282	-1.353	-1.353	0.000	0.000	0.000	0.000
26	A	52	GLU	-1	-0.903	-0.938	2.519	-6.241	-4.264	0.805	-0.816	-1.966	-0.007
27	A	53	GLY	0	-0.020	-0.012	3.213	-3.601	-2.148	0.080	-0.974	-0.559	-0.008
28	A	54	CYS	0	-0.093	-0.024	3.388	-0.082	0.570	0.040	-0.135	-0.557	0.000
29	A	55	HIS	0	0.027	0.022	5.013	0.334	0.430	-0.001	-0.006	-0.089	0.000
30	A	56	VAL	0	0.004	-0.015	7.446	0.004	0.004	0.000	0.000	0.000	0.000
31	A	57	LEU	0	0.012	0.009	9.741	0.076	0.076	0.000	0.000	0.000	0.000
32	A	58	CYS	0	-0.041	-0.026	12.609	-0.021	-0.021	0.000	0.000	0.000	0.000
33	A	59	ALA	0	0.032	0.007	14.511	0.044	0.044	0.000	0.000	0.000	0.000
34	A	60	ASP	-1	-0.836	-0.942	16.835	-0.266	-0.266	0.000	0.000	0.000	0.000
35	A	61	ILE	0	-0.003	0.013	19.656	0.013	0.013	0.000	0.000	0.000	0.000
36	A	62	ASP	-1	-0.904	-0.954	22.902	-0.170	-0.170	0.000	0.000	0.000	0.000
37	A	63	GLY	0	0.007	-0.019	22.617	-0.019	-0.019	0.000	0.000	0.000	0.000
38	A	64	ASP	-1	-0.837	-0.899	23.055	-0.180	-0.180	0.000	0.000	0.000	0.000
39	A	65	ALA	0	-0.033	-0.011	21.234	-0.020	-0.020	0.000	0.000	0.000	0.000
40	A	66	ALA	0	-0.044	-0.019	18.678	-0.035	-0.035	0.000	0.000	0.000	0.000
41	A	67	ASP	-1	-0.822	-0.927	18.565	-0.267	-0.267	0.000	0.000	0.000	0.000
42	A	68	ALA	0	-0.050	-0.010	20.162	-0.025	-0.025	0.000	0.000	0.000	0.000
43	A	69	ALA	0	-0.039	-0.016	15.739	-0.025	-0.025	0.000	0.000	0.000	0.000
44	A	70	ALA	0	0.013	0.000	15.473	-0.056	-0.056	0.000	0.000	0.000	0.000
45	A	71	THR	0	-0.045	-0.032	16.551	-0.021	-0.021	0.000	0.000	0.000	0.000
46	A	72	LYS	1	0.865	0.925	17.236	0.355	0.355	0.000	0.000	0.000	0.000
47	A	73	ILE	0	-0.040	-0.018	11.579	-0.026	-0.026	0.000	0.000	0.000	0.000
48	A	74	GLY	0	0.041	0.028	14.355	-0.039	-0.039	0.000	0.000	0.000	0.000
49	A	75	CYS	0	-0.078	-0.042	10.537	0.026	0.026	0.000	0.000	0.000	0.000
50	A	76	GLY	0	0.002	-0.001	11.820	-0.107	-0.107	0.000	0.000	0.000	0.000
51	A	77	ALA	0	-0.021	-0.005	12.351	0.036	0.036	0.000	0.000	0.000	0.000
52	A	78	ALA	0	0.033	0.031	13.422	0.066	0.066	0.000	0.000	0.000	0.000
53	A	79	ALA	0	0.019	0.022	15.508	-0.040	-0.040	0.000	0.000	0.000	0.000
54	A	80	CYS	0	-0.043	-0.026	17.733	0.035	0.035	0.000	0.000	0.000	0.000
55	A	81	ARG	1	0.943	0.968	19.510	0.125	0.125	0.000	0.000	0.000	0.000
56	A	82	VAL	0	-0.035	-0.045	18.743	0.014	0.014	0.000	0.000	0.000	0.000
57	A	83	ASP	-1	-0.816	-0.871	21.808	-0.116	-0.116	0.000	0.000	0.000	0.000
58	A	84	VAL	0	-0.011	-0.020	19.261	0.010	0.010	0.000	0.000	0.000	0.000
59	A	85	SER	0	-0.063	-0.046	22.448	0.013	0.013	0.000	0.000	0.000	0.000
60	A	86	ASP	-1	-0.772	-0.872	25.337	-0.061	-0.061	0.000	0.000	0.000	0.000
61	A	87	GLU	-1	-0.763	-0.847	24.247	-0.036	-0.036	0.000	0.000	0.000	0.000
62	A	88	GLN	0	-0.020	-0.022	23.998	0.004	0.004	0.000	0.000	0.000	0.000
63	A	89	GLN	0	0.028	0.002	23.639	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	90	ILE	0	-0.022	0.004	18.899	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	91	ILE	0	-0.029	-0.025	19.665	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	92	ALA	0	0.013	0.012	21.087	0.001	0.001	0.000	0.000	0.000	0.000
67	A	93	MET	0	0.005	0.019	15.996	-0.017	-0.017	0.000	0.000	0.000	0.000
68	A	94	VAL	0	-0.046	-0.028	15.777	-0.019	-0.019	0.000	0.000	0.000	0.000
69	A	95	ASP	-1	-0.827	-0.908	16.909	-0.050	-0.050	0.000	0.000	0.000	0.000
70	A	96	ALA	0	-0.034	-0.011	18.615	0.000	0.000	0.000	0.000	0.000	0.000
71	A	97	CYS	0	-0.018	0.005	12.665	-0.036	-0.036	0.000	0.000	0.000	0.000
72	A	98	VAL	0	-0.024	-0.005	14.538	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	99	ALA	0	-0.044	-0.016	16.321	0.005	0.005	0.000	0.000	0.000	0.000
74	A	100	ALA	0	-0.051	-0.012	15.508	0.006	0.006	0.000	0.000	0.000	0.000
75	A	101	PHE	0	-0.011	-0.033	11.562	-0.033	-0.033	0.000	0.000	0.000	0.000
76	A	102	GLY	0	-0.017	0.002	12.837	0.010	0.010	0.000	0.000	0.000	0.000
77	A	103	GLY	0	-0.026	-0.027	13.168	0.055	0.055	0.000	0.000	0.000	0.000
78	A	104	VAL	0	-0.013	-0.014	10.641	-0.071	-0.071	0.000	0.000	0.000	0.000
79	A	105	ASP	-1	-0.762	-0.843	6.614	0.179	0.179	0.000	0.000	0.000	0.000
80	A	106	LYS	1	0.838	0.906	3.391	-1.737	-1.191	0.018	-0.091	-0.474	0.000
81	A	107	LEU	0	0.018	0.022	6.834	-0.101	-0.101	0.000	0.000	0.000	0.000
82	A	108	VAL	0	0.005	0.001	7.607	0.033	0.033	0.000	0.000	0.000	0.000
83	A	109	ALA	0	-0.013	0.004	10.263	-0.021	-0.021	0.000	0.000	0.000	0.000
84	A	110	ASN	0	-0.008	-0.029	13.838	0.016	0.016	0.000	0.000	0.000	0.000
85	A	111	ALA	0	-0.023	0.005	15.480	0.007	0.007	0.000	0.000	0.000	0.000
86	A	112	GLY	0	-0.002	-0.006	18.626	0.014	0.014	0.000	0.000	0.000	0.000
87	A	113	VAL	0	-0.017	-0.005	21.774	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	114	VAL	0	0.012	-0.012	25.048	0.004	0.004	0.000	0.000	0.000	0.000
89	A	115	HIS	0	0.025	0.012	27.290	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	116	LEU	0	-0.041	-0.016	30.788	0.000	0.000	0.000	0.000	0.000	0.000
91	A	117	ALA	0	0.036	0.014	33.463	0.002	0.002	0.000	0.000	0.000	0.000
92	A	118	SER	0	-0.066	-0.065	35.846	0.000	0.000	0.000	0.000	0.000	0.000
93	A	119	LEU	0	0.015	-0.006	35.670	0.000	0.000	0.000	0.000	0.000	0.000
94	A	120	ILE	0	-0.016	-0.015	38.240	0.001	0.001	0.000	0.000	0.000	0.000
95	A	121	ASP	-1	-0.840	-0.863	40.726	-0.047	-0.047	0.000	0.000	0.000	0.000
96	A	122	THR	0	-0.104	-0.051	35.431	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	123	THR	0	0.007	-0.004	38.189	0.004	0.004	0.000	0.000	0.000	0.000
98	A	124	VAL	0	0.036	-0.013	37.391	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	125	GLU	-1	-0.890	-0.930	36.304	-0.059	-0.059	0.000	0.000	0.000	0.000
100	A	126	ASP	-1	-0.816	-0.885	34.195	-0.072	-0.072	0.000	0.000	0.000	0.000
101	A	127	PHE	0	-0.031	-0.026	32.507	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	128	ASP	-1	-0.876	-0.947	31.612	-0.050	-0.050	0.000	0.000	0.000	0.000
103	A	129	ARG	1	0.829	0.906	30.187	0.083	0.083	0.000	0.000	0.000	0.000
104	A	130	VAL	0	-0.003	-0.005	27.534	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	131	ILE	0	-0.027	-0.014	26.750	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	132	ALA	0	-0.045	-0.020	26.250	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	133	ILE	0	0.018	0.006	23.480	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	134	ASN	0	-0.014	-0.008	22.299	-0.015	-0.015	0.000	0.000	0.000	0.000
109	A	135	LEU	0	-0.025	-0.001	21.476	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	136	ARG	1	0.888	0.929	22.454	0.064	0.064	0.000	0.000	0.000	0.000
111	A	137	GLY	0	0.088	0.058	21.941	0.005	0.005	0.000	0.000	0.000	0.000
112	A	138	ALA	0	0.035	0.020	18.160	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	139	TRP	0	0.019	-0.006	18.083	0.004	0.004	0.000	0.000	0.000	0.000
114	A	140	LEU	0	-0.020	-0.011	19.791	0.011	0.011	0.000	0.000	0.000	0.000
115	A	141	CYS	0	-0.031	-0.028	15.808	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	142	THR	0	0.013	0.010	15.667	0.006	0.006	0.000	0.000	0.000	0.000
117	A	143	LYS	1	0.781	0.880	16.700	0.038	0.038	0.000	0.000	0.000	0.000
118	A	144	HIS	1	0.845	0.887	18.964	0.043	0.043	0.000	0.000	0.000	0.000
119	A	145	ALA	0	0.059	0.044	13.314	0.003	0.003	0.000	0.000	0.000	0.000
120	A	146	ALA	0	0.032	0.013	14.791	0.021	0.021	0.000	0.000	0.000	0.000
121	A	147	PRO	0	-0.016	-0.012	15.837	0.029	0.029	0.000	0.000	0.000	0.000
122	A	148	ARG	1	0.846	0.907	14.842	0.009	0.009	0.000	0.000	0.000	0.000
123	A	149	MET	0	-0.037	-0.003	9.613	0.035	0.035	0.000	0.000	0.000	0.000
124	A	150	ILE	0	-0.027	-0.011	13.428	0.055	0.055	0.000	0.000	0.000	0.000
125	A	151	GLU	-1	-0.918	-0.944	16.589	0.089	0.089	0.000	0.000	0.000	0.000
126	A	152	ARG	1	0.816	0.888	9.226	-0.105	-0.105	0.000	0.000	0.000	0.000
127	A	153	GLY	0	-0.037	-0.006	12.510	0.082	0.082	0.000	0.000	0.000	0.000
128	A	154	GLY	0	-0.003	0.004	12.296	0.038	0.038	0.000	0.000	0.000	0.000
129	A	155	GLY	0	0.008	-0.012	8.825	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	156	ALA	0	-0.073	-0.028	6.439	0.030	0.030	0.000	0.000	0.000	0.000
131	A	157	ILE	0	0.017	0.004	8.104	-0.073	-0.073	0.000	0.000	0.000	0.000
132	A	158	VAL	0	-0.009	-0.005	7.674	0.018	0.018	0.000	0.000	0.000	0.000
133	A	159	ASN	0	-0.020	-0.020	10.480	-0.045	-0.045	0.000	0.000	0.000	0.000
134	A	160	LEU	0	0.035	0.020	12.534	0.001	0.001	0.000	0.000	0.000	0.000
135	A	161	SER	0	-0.012	-0.013	15.359	0.014	0.014	0.000	0.000	0.000	0.000
136	A	162	SER	0	0.031	-0.001	18.765	-0.017	-0.017	0.000	0.000	0.000	0.000
137	A	163	LEU	0	0.077	0.046	20.990	0.013	0.013	0.000	0.000	0.000	0.000
138	A	164	ALA	0	0.004	-0.004	23.073	0.011	0.011	0.000	0.000	0.000	0.000
139	A	165	GLY	0	-0.048	-0.015	23.875	0.006	0.006	0.000	0.000	0.000	0.000
140	A	166	GLN	0	-0.058	-0.039	22.765	0.013	0.013	0.000	0.000	0.000	0.000
141	A	167	VAL	0	0.003	0.009	25.909	0.008	0.008	0.000	0.000	0.000	0.000
142	A	168	ALA	0	-0.014	-0.002	28.519	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	169	VAL	0	0.039	0.028	28.445	0.000	0.000	0.000	0.000	0.000	0.000
144	A	170	GLY	0	0.015	0.014	31.335	0.001	0.001	0.000	0.000	0.000	0.000
145	A	171	GLY	0	0.054	0.019	33.869	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	172	THR	0	-0.019	-0.023	29.174	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	173	GLY	0	0.062	0.047	30.171	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	174	ALA	0	0.066	0.034	30.837	0.000	0.000	0.000	0.000	0.000	0.000
149	A	175	TYR	0	0.020	0.008	22.876	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	176	GLY	0	0.076	0.043	26.464	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	177	MET	0	-0.016	-0.017	26.795	0.004	0.004	0.000	0.000	0.000	0.000
152	A	178	SER	0	-0.063	-0.035	25.687	0.001	0.001	0.000	0.000	0.000	0.000
153	A	179	LYS	1	0.915	0.945	19.372	0.147	0.147	0.000	0.000	0.000	0.000
154	A	180	ALA	0	0.041	0.026	22.335	0.001	0.001	0.000	0.000	0.000	0.000
155	A	181	GLY	0	-0.011	-0.007	23.686	0.006	0.006	0.000	0.000	0.000	0.000
156	A	182	ILE	0	-0.017	-0.008	18.230	0.007	0.007	0.000	0.000	0.000	0.000
157	A	183	ILE	0	-0.019	-0.007	19.366	0.006	0.006	0.000	0.000	0.000	0.000
158	A	184	GLN	0	0.001	0.008	20.025	0.009	0.009	0.000	0.000	0.000	0.000
159	A	185	LEU	0	0.006	0.014	18.079	0.012	0.012	0.000	0.000	0.000	0.000
160	A	186	SER	0	0.052	0.041	15.719	0.007	0.007	0.000	0.000	0.000	0.000
161	A	187	ARG	1	0.900	0.956	17.383	0.031	0.031	0.000	0.000	0.000	0.000
162	A	188	ILE	0	-0.010	0.004	19.827	0.015	0.015	0.000	0.000	0.000	0.000
163	A	189	THR	0	0.003	-0.007	15.726	0.008	0.008	0.000	0.000	0.000	0.000
164	A	190	ALA	0	-0.030	-0.014	16.231	0.020	0.020	0.000	0.000	0.000	0.000
165	A	191	ALA	0	-0.064	-0.031	17.365	0.022	0.022	0.000	0.000	0.000	0.000
166	A	192	GLU	-1	-0.960	-0.982	20.968	0.061	0.061	0.000	0.000	0.000	0.000
167	A	193	LEU	0	0.021	0.008	16.537	0.008	0.008	0.000	0.000	0.000	0.000
168	A	194	ARG	1	0.987	1.013	16.684	-0.132	-0.132	0.000	0.000	0.000	0.000
169	A	195	SER	0	-0.069	-0.036	17.226	0.036	0.036	0.000	0.000	0.000	0.000
170	A	196	SER	0	-0.014	-0.011	17.617	0.004	0.004	0.000	0.000	0.000	0.000
171	A	197	GLY	0	0.032	0.023	14.212	0.019	0.019	0.000	0.000	0.000	0.000
172	A	198	ILE	0	-0.033	-0.008	12.309	0.058	0.058	0.000	0.000	0.000	0.000
173	A	199	ARG	1	0.792	0.901	6.758	-0.441	-0.441	0.000	0.000	0.000	0.000
174	A	200	SER	0	0.012	0.002	11.457	-0.027	-0.027	0.000	0.000	0.000	0.000
175	A	201	ASN	0	-0.005	0.007	10.342	0.010	0.010	0.000	0.000	0.000	0.000
176	A	202	THR	0	-0.012	-0.009	12.871	-0.021	-0.021	0.000	0.000	0.000	0.000
177	A	203	LEU	0	0.013	0.021	11.466	0.005	0.005	0.000	0.000	0.000	0.000
178	A	204	LEU	0	-0.035	-0.032	14.335	0.005	0.005	0.000	0.000	0.000	0.000
179	A	205	PRO	0	0.022	0.025	16.360	0.001	0.001	0.000	0.000	0.000	0.000
180	A	206	ALA	0	0.001	-0.004	18.280	0.019	0.019	0.000	0.000	0.000	0.000
181	A	207	PHE	0	-0.034	-0.014	21.996	0.003	0.003	0.000	0.000	0.000	0.000
182	A	208	VAL	0	0.023	0.009	17.670	-0.011	-0.011	0.000	0.000	0.000	0.000
183	A	209	ASP	-1	-0.856	-0.928	21.008	-0.196	-0.196	0.000	0.000	0.000	0.000
184	A	210	THR	0	-0.017	-0.008	18.898	-0.022	-0.022	0.000	0.000	0.000	0.000
185	A	211	PRO	0	0.064	0.019	21.464	0.017	0.017	0.000	0.000	0.000	0.000
186	A	212	MET	0	0.000	0.020	21.142	0.016	0.016	0.000	0.000	0.000	0.000
187	A	213	GLN	0	0.021	0.000	22.043	0.016	0.016	0.000	0.000	0.000	0.000
188	A	214	GLN	0	-0.008	0.004	25.262	0.021	0.021	0.000	0.000	0.000	0.000
189	A	215	THR	0	-0.021	-0.014	27.465	0.012	0.012	0.000	0.000	0.000	0.000
190	A	216	ALA	0	-0.033	-0.011	27.828	0.009	0.009	0.000	0.000	0.000	0.000
191	A	217	MET	0	-0.024	-0.050	25.983	0.011	0.011	0.000	0.000	0.000	0.000
192	A	218	ALA	0	-0.037	-0.003	30.400	0.006	0.006	0.000	0.000	0.000	0.000
193	A	219	MET	0	-0.032	0.003	33.158	0.007	0.007	0.000	0.000	0.000	0.000
194	A	220	PHE	0	-0.027	-0.017	34.645	0.001	0.001	0.000	0.000	0.000	0.000
195	A	221	ASP	-1	-0.935	-0.968	36.865	-0.075	-0.075	0.000	0.000	0.000	0.000
196	A	222	GLY	0	0.036	0.029	40.062	0.003	0.003	0.000	0.000	0.000	0.000
197	A	223	ALA	0	-0.023	-0.033	41.873	0.000	0.000	0.000	0.000	0.000	0.000
198	A	224	LEU	0	0.005	0.002	42.569	0.002	0.002	0.000	0.000	0.000	0.000
199	A	225	GLY	0	0.030	0.018	39.689	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	226	ALA	0	-0.001	0.003	39.029	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	227	GLY	0	-0.035	-0.023	36.916	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	228	GLY	0	0.050	0.026	35.939	0.000	0.000	0.000	0.000	0.000	0.000
203	A	229	ALA	0	0.044	0.017	31.355	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	230	ARG	1	1.006	1.001	31.719	0.087	0.087	0.000	0.000	0.000	0.000
205	A	231	SER	0	-0.015	-0.014	32.026	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	232	MET	0	0.013	0.035	31.461	0.002	0.002	0.000	0.000	0.000	0.000
207	A	233	ILE	0	0.025	0.015	26.547	0.000	0.000	0.000	0.000	0.000	0.000
208	A	234	ALA	0	-0.022	-0.013	28.420	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	235	ARG	1	0.817	0.900	30.305	0.073	0.073	0.000	0.000	0.000	0.000
210	A	236	LEU	0	-0.052	-0.032	28.047	0.004	0.004	0.000	0.000	0.000	0.000
211	A	237	GLN	0	-0.008	-0.021	22.685	0.002	0.002	0.000	0.000	0.000	0.000
212	A	238	GLY	0	0.017	0.030	25.042	-0.009	-0.009	0.000	0.000	0.000	0.000
213	A	239	ARG	1	0.753	0.825	19.852	0.231	0.231	0.000	0.000	0.000	0.000
214	A	240	MET	0	-0.002	0.024	23.093	0.001	0.001	0.000	0.000	0.000	0.000
215	A	241	ALA	0	0.002	0.008	18.711	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	242	ALA	0	0.033	0.008	17.677	0.007	0.007	0.000	0.000	0.000	0.000
217	A	243	PRO	0	0.046	-0.006	15.829	-0.012	-0.012	0.000	0.000	0.000	0.000
218	A	244	GLU	-1	-0.783	-0.883	12.865	-0.520	-0.520	0.000	0.000	0.000	0.000
219	A	245	GLU	-1	-0.795	-0.845	12.114	-0.358	-0.358	0.000	0.000	0.000	0.000
220	A	246	MET	0	-0.019	-0.011	12.771	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	247	ALA	0	0.026	0.019	9.248	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	248	GLY	0	0.015	0.008	7.886	-0.146	-0.146	0.000	0.000	0.000	0.000
223	A	249	ILE	0	-0.010	0.002	7.816	-0.023	-0.023	0.000	0.000	0.000	0.000
224	A	250	VAL	0	-0.005	0.000	6.658	0.046	0.046	0.000	0.000	0.000	0.000
225	A	251	VAL	0	0.057	0.019	2.573	-0.645	0.065	0.558	-0.205	-1.062	0.001
226	A	252	PHE	0	0.029	0.022	3.209	-1.388	-0.256	0.078	-0.561	-0.650	-0.005
227	A	253	LEU	0	-0.018	-0.008	5.644	0.254	0.254	0.000	0.000	0.000	0.000
228	A	254	LEU	0	0.004	0.010	3.017	-0.343	0.216	0.114	-0.130	-0.543	0.000
229	A	255	SER	0	-0.042	-0.021	2.342	-0.618	0.552	1.067	-0.638	-1.599	-0.001
230	A	256	ASP	-1	-0.908	-0.971	3.792	1.986	2.263	0.020	0.006	-0.303	0.000
231	A	257	ASP	-1	-0.879	-0.927	5.599	0.219	0.219	0.000	0.000	0.000	0.000
232	A	258	ALA	0	-0.088	-0.036	7.005	-0.101	-0.101	0.000	0.000	0.000	0.000
233	A	259	SER	0	-0.003	-0.006	8.929	-0.069	-0.069	0.000	0.000	0.000	0.000
234	A	260	MET	0	-0.028	-0.019	10.523	-0.029	-0.029	0.000	0.000	0.000	0.000
235	A	261	ILE	0	-0.043	-0.010	10.997	-0.055	-0.055	0.000	0.000	0.000	0.000
236	A	262	THR	0	0.025	0.003	11.820	0.012	0.012	0.000	0.000	0.000	0.000
237	A	263	GLY	0	0.029	0.014	14.244	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	264	THR	0	-0.081	-0.043	14.183	-0.021	-0.021	0.000	0.000	0.000	0.000
239	A	265	THR	0	0.000	-0.010	15.745	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	266	GLN	0	0.027	0.009	12.564	0.009	0.009	0.000	0.000	0.000	0.000
241	A	267	ILE	0	0.011	0.006	15.553	-0.018	-0.018	0.000	0.000	0.000	0.000
242	A	268	ALA	0	0.002	0.003	15.320	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	269	ASP	-1	-0.752	-0.909	17.471	-0.127	-0.127	0.000	0.000	0.000	0.000
244	A	270	GLY	0	-0.013	0.000	20.514	0.008	0.008	0.000	0.000	0.000	0.000
245	A	271	GLY	0	0.039	0.020	22.332	0.008	0.008	0.000	0.000	0.000	0.000
246	A	272	THR	0	-0.039	-0.007	24.599	0.012	0.012	0.000	0.000	0.000	0.000
247	A	273	ILE	0	-0.026	-0.041	23.780	0.008	0.008	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	-0.015	-0.003	27.246	0.008	0.008	0.000	0.000	0.000	0.000
250	A	276	LEU	0	-0.028	-0.005	30.690	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	277	TRP	0	-0.016	-0.001	27.511	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:27:LEU)