FMO DATABASE

FMODB ID: LNYN9

Calculation Name: 4XVW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4XVW

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-23

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	222
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2494193.176941
FMO2-HF: Nuclear repulsion	2408347.096292
FMO2-HF: Total energy	-85846.080649
FMO2-MP2: Total energy	-86097.536342

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:3:ALA)

Summations of interaction energy for fragment #1(A:3: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.
4.383	-5.674	19.287	-5.018	-4.213	-0.007

Interaction energy analysis for fragmet #1(A:3:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.029 / q_NPA : -0.026

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	5	LEU	0	0.044	0.020	1.444	6.482	-4.629	17.818	-4.165	-2.543	0.005
4	A	6	ASN	0	0.040	0.035	2.496	-2.764	-1.881	1.471	-0.847	-1.508	-0.012
5	A	7	ALA	0	0.122	0.037	4.968	0.339	0.385	-0.001	-0.001	-0.043	0.000
6	A	8	ALA	0	-0.038	-0.024	7.069	0.152	0.152	0.000	0.000	0.000	0.000
7	A	9	GLN	0	0.042	0.015	7.090	0.138	0.138	0.000	0.000	0.000	0.000
8	A	10	GLU	-1	-0.919	-0.962	4.881	-0.565	-0.440	-0.001	-0.005	-0.119	0.000
9	A	11	LYS	1	0.876	0.934	7.656	0.134	0.134	0.000	0.000	0.000	0.000
10	A	12	GLU	-1	-0.924	-0.958	11.036	0.155	0.155	0.000	0.000	0.000	0.000
11	A	13	VAL	0	0.021	0.015	8.689	0.008	0.008	0.000	0.000	0.000	0.000
12	A	14	ARG	1	0.920	0.948	8.832	0.010	0.010	0.000	0.000	0.000	0.000
13	A	15	ALA	0	-0.022	-0.005	13.109	-0.021	-0.021	0.000	0.000	0.000	0.000
14	A	16	LEU	0	0.060	0.026	13.793	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	17	VAL	0	-0.005	0.061	15.121	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	18	ARG	1	0.948	0.971	17.206	-0.085	-0.085	0.000	0.000	0.000	0.000
17	A	19	ASP	-1	-0.894	-0.961	19.716	0.112	0.112	0.000	0.000	0.000	0.000
18	A	20	THR	0	-0.007	-0.034	18.793	0.001	0.001	0.000	0.000	0.000	0.000
19	A	21	LEU	0	-0.021	-0.009	20.643	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	22	VAL	0	-0.073	-0.033	23.110	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	23	SER	0	-0.055	-0.036	23.657	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	24	ASN	0	-0.008	-0.007	25.032	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	25	PRO	0	0.035	0.006	25.908	0.010	0.010	0.000	0.000	0.000	0.000
24	A	26	GLU	-1	-0.923	-0.958	27.955	0.108	0.108	0.000	0.000	0.000	0.000
25	A	27	ILE	0	0.011	0.011	22.438	0.007	0.007	0.000	0.000	0.000	0.000
26	A	28	LEU	0	-0.048	-0.020	25.074	0.008	0.008	0.000	0.000	0.000	0.000
27	A	29	GLU	-1	-0.914	-0.972	26.661	0.103	0.103	0.000	0.000	0.000	0.000
28	A	30	GLU	-1	-0.920	-0.948	27.038	0.179	0.179	0.000	0.000	0.000	0.000
29	A	31	ALA	0	-0.002	-0.017	24.431	0.004	0.004	0.000	0.000	0.000	0.000
30	A	32	ILE	0	-0.067	-0.024	26.297	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	33	MET	0	0.010	0.002	29.099	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	34	ALA	0	0.039	0.039	26.920	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	35	LEU	0	0.006	0.008	25.338	0.001	0.001	0.000	0.000	0.000	0.000
34	A	36	GLN	0	-0.042	-0.035	28.238	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	37	THR	0	0.004	0.004	30.739	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	38	LYS	1	0.999	1.000	23.115	-0.207	-0.207	0.000	0.000	0.000	0.000
37	A	39	LYS	1	0.814	0.908	29.528	-0.098	-0.098	0.000	0.000	0.000	0.000
38	A	40	ALA	0	0.044	0.018	31.355	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	41	ASP	-1	-0.866	-0.929	31.133	0.123	0.123	0.000	0.000	0.000	0.000
40	A	42	GLU	-1	-0.958	-0.998	27.396	0.135	0.135	0.000	0.000	0.000	0.000
41	A	43	GLN	0	-0.053	-0.025	32.208	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	44	GLN	0	-0.111	-0.046	35.453	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	45	ALA	0	0.053	0.047	33.653	0.003	0.003	0.000	0.000	0.000	0.000
44	A	46	GLN	0	-0.027	-0.024	35.755	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	47	PHE	0	0.102	0.041	36.461	0.003	0.003	0.000	0.000	0.000	0.000
46	A	48	ARG	1	0.956	0.981	37.118	-0.057	-0.057	0.000	0.000	0.000	0.000
47	A	49	GLN	0	0.023	0.002	33.165	0.006	0.006	0.000	0.000	0.000	0.000
48	A	50	ALA	0	0.018	0.071	32.798	0.007	0.007	0.000	0.000	0.000	0.000
49	A	51	LEU	0	-0.039	-0.022	32.578	0.002	0.002	0.000	0.000	0.000	0.000
50	A	52	ALA	0	-0.080	-0.046	33.951	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	53	SER	0	-0.049	-0.062	29.425	0.002	0.002	0.000	0.000	0.000	0.000
52	A	54	GLU	-1	-0.866	-0.931	27.311	0.139	0.139	0.000	0.000	0.000	0.000
53	A	55	HIS	0	-0.014	-0.007	29.536	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	56	ASP	-1	-0.841	-0.933	25.706	0.094	0.094	0.000	0.000	0.000	0.000
55	A	57	ALA	0	-0.018	0.001	25.509	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	58	LEU	0	-0.074	-0.041	26.475	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	59	TYR	0	-0.047	-0.033	29.829	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	60	ASN	0	-0.086	-0.036	26.173	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	61	ASP	-1	-0.738	-0.854	22.920	0.077	0.077	0.000	0.000	0.000	0.000
60	A	62	ALA	0	-0.015	-0.011	22.086	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	63	ALA	0	-0.074	-0.038	21.586	-0.014	-0.014	0.000	0.000	0.000	0.000
62	A	64	SER	0	-0.032	-0.019	23.646	0.000	0.000	0.000	0.000	0.000	0.000
63	A	65	PRO	0	0.004	0.011	27.215	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	66	ARG	1	0.899	0.955	29.924	-0.018	-0.018	0.000	0.000	0.000	0.000
65	A	67	ILE	0	-0.009	0.003	32.824	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	68	GLY	0	0.103	0.044	36.424	0.003	0.003	0.000	0.000	0.000	0.000
67	A	69	ALA	0	0.001	0.013	36.740	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	70	LYS	1	0.935	0.942	32.234	0.014	0.014	0.000	0.000	0.000	0.000
69	A	71	ASP	-1	-0.954	-0.969	33.877	0.020	0.020	0.000	0.000	0.000	0.000
70	A	72	ALA	0	0.036	0.019	36.112	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	73	LYS	1	0.936	0.959	37.221	-0.016	-0.016	0.000	0.000	0.000	0.000
72	A	74	LEU	0	0.009	0.026	39.098	0.004	0.004	0.000	0.000	0.000	0.000
73	A	75	VAL	0	0.001	0.000	34.030	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	76	LEU	0	0.006	0.007	37.456	0.004	0.004	0.000	0.000	0.000	0.000
75	A	77	VAL	0	0.018	0.018	32.588	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	78	SER	0	0.023	0.025	35.333	0.002	0.002	0.000	0.000	0.000	0.000
77	A	79	PHE	0	0.009	-0.006	31.326	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	80	THR	0	-0.023	-0.032	34.360	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	81	ASP	-1	-0.695	-0.875	34.534	0.035	0.035	0.000	0.000	0.000	0.000
80	A	82	TYR	0	-0.031	-0.101	32.600	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	83	ASN	0	-0.009	-0.012	36.825	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	84	CYS	0	-0.101	-0.033	39.681	0.000	0.000	0.000	0.000	0.000	0.000
83	A	85	PRO	0	-0.025	-0.030	41.550	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	86	TYR	0	0.025	-0.010	44.498	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	87	CYS	0	0.035	0.036	39.998	0.001	0.001	0.000	0.000	0.000	0.000
86	A	88	LYS	1	0.895	0.952	41.660	-0.014	-0.014	0.000	0.000	0.000	0.000
87	A	89	ARG	1	0.876	0.942	43.549	-0.018	-0.018	0.000	0.000	0.000	0.000
88	A	90	PHE	0	0.035	0.022	42.036	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	91	ASP	-1	-0.832	-0.912	39.378	0.014	0.014	0.000	0.000	0.000	0.000
90	A	92	PRO	0	0.068	0.028	42.169	0.000	0.000	0.000	0.000	0.000	0.000
91	A	93	LEU	0	-0.052	-0.021	44.732	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	94	LEU	0	-0.006	-0.005	39.919	0.001	0.001	0.000	0.000	0.000	0.000
93	A	95	GLU	-1	-0.851	-0.927	40.516	0.006	0.006	0.000	0.000	0.000	0.000
94	A	96	LYS	1	0.876	0.966	42.940	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	97	ILE	0	0.039	0.017	44.505	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	98	THR	0	-0.090	-0.053	40.316	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	99	GLU	-1	-0.940	-0.971	43.117	0.000	0.000	0.000	0.000	0.000	0.000
98	A	100	GLN	0	-0.003	0.067	45.783	0.001	0.001	0.000	0.000	0.000	0.000
99	A	101	TYR	0	-0.118	-0.094	45.987	0.000	0.000	0.000	0.000	0.000	0.000
100	A	102	PRO	0	0.057	0.031	43.941	0.001	0.001	0.000	0.000	0.000	0.000
101	A	103	ASP	-1	-0.999	-0.983	42.433	0.012	0.012	0.000	0.000	0.000	0.000
102	A	104	VAL	0	-0.034	-0.029	41.194	0.003	0.003	0.000	0.000	0.000	0.000
103	A	105	ALA	0	-0.027	-0.007	36.521	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	106	VAL	0	0.003	-0.010	36.567	0.004	0.004	0.000	0.000	0.000	0.000
105	A	107	ILE	0	-0.029	0.004	30.548	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	108	ILE	0	-0.023	-0.013	32.191	0.003	0.003	0.000	0.000	0.000	0.000
107	A	109	LYS	1	0.890	0.934	27.422	-0.063	-0.063	0.000	0.000	0.000	0.000
108	A	110	PRO	0	-0.021	-0.003	29.261	0.002	0.002	0.000	0.000	0.000	0.000
109	A	111	LEU	0	0.023	0.002	30.295	0.007	0.007	0.000	0.000	0.000	0.000
110	A	112	PRO	0	-0.012	-0.007	29.152	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	113	PHE	0	-0.032	-0.008	32.166	0.001	0.001	0.000	0.000	0.000	0.000
112	A	114	LYS	1	0.914	0.947	35.303	-0.032	-0.032	0.000	0.000	0.000	0.000
113	A	115	GLY	0	0.012	0.012	35.543	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	116	GLU	-1	-0.902	-0.949	31.151	0.021	0.021	0.000	0.000	0.000	0.000
115	A	117	SER	0	0.103	0.048	31.960	0.000	0.000	0.000	0.000	0.000	0.000
116	A	118	SER	0	-0.022	-0.013	33.341	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	119	ALA	0	0.018	0.024	28.477	0.000	0.000	0.000	0.000	0.000	0.000
118	A	120	LYS	1	0.955	0.998	26.833	0.001	0.001	0.000	0.000	0.000	0.000
119	A	121	ALA	0	0.017	-0.008	29.606	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	122	SER	0	-0.019	-0.042	29.132	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	123	GLN	0	0.021	0.010	23.089	0.001	0.001	0.000	0.000	0.000	0.000
122	A	124	ALA	0	-0.012	0.034	25.896	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	125	VAL	0	-0.002	0.002	27.916	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	126	LEU	0	0.000	-0.003	24.728	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	127	SER	0	-0.071	-0.078	23.487	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	128	VAL	0	-0.006	-0.001	24.510	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	129	TRP	0	-0.030	0.001	25.343	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	130	LYS	1	0.935	0.964	18.341	-0.022	-0.022	0.000	0.000	0.000	0.000
129	A	131	GLU	-1	-0.991	-0.976	22.896	-0.096	-0.096	0.000	0.000	0.000	0.000
130	A	132	ASP	-1	-0.922	-0.973	24.331	-0.051	-0.051	0.000	0.000	0.000	0.000
131	A	133	PRO	0	0.025	0.007	27.064	0.006	0.006	0.000	0.000	0.000	0.000
132	A	134	LYS	1	0.894	0.939	29.577	0.033	0.033	0.000	0.000	0.000	0.000
133	A	135	ALA	0	0.046	0.035	31.444	0.002	0.002	0.000	0.000	0.000	0.000
134	A	136	PHE	0	0.008	0.003	30.662	0.002	0.002	0.000	0.000	0.000	0.000
135	A	137	LEU	0	0.046	0.033	32.537	0.002	0.002	0.000	0.000	0.000	0.000
136	A	138	ALA	0	0.035	0.016	36.063	0.002	0.002	0.000	0.000	0.000	0.000
137	A	139	LEU	0	0.001	-0.002	31.572	0.002	0.002	0.000	0.000	0.000	0.000
138	A	140	HIS	0	0.036	0.088	34.533	0.002	0.002	0.000	0.000	0.000	0.000
139	A	141	GLN	0	0.014	-0.013	35.860	0.000	0.000	0.000	0.000	0.000	0.000
140	A	142	ARG	1	0.885	0.956	38.596	0.014	0.014	0.000	0.000	0.000	0.000
141	A	143	LEU	0	-0.015	0.003	33.486	0.001	0.001	0.000	0.000	0.000	0.000
142	A	144	MET	0	-0.019	0.024	37.726	0.003	0.003	0.000	0.000	0.000	0.000
143	A	145	GLN	0	-0.057	-0.051	39.814	0.001	0.001	0.000	0.000	0.000	0.000
144	A	146	LYS	1	0.967	1.019	41.004	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	147	LYS	1	0.992	0.997	43.137	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	148	THR	0	-0.094	-0.068	45.202	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	149	MET	0	0.001	0.009	38.395	0.000	0.000	0.000	0.000	0.000	0.000
148	A	150	LEU	0	0.027	0.013	36.389	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	151	ASP	-1	-0.793	-0.873	36.659	0.001	0.001	0.000	0.000	0.000	0.000
150	A	152	ASN	0	0.059	-0.008	31.205	0.002	0.002	0.000	0.000	0.000	0.000
151	A	153	ALA	0	0.063	0.047	34.462	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	154	SER	0	-0.030	-0.029	37.363	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	155	ILE	0	-0.083	-0.045	32.300	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	156	GLU	-1	-0.978	-1.003	32.155	-0.027	-0.027	0.000	0.000	0.000	0.000
155	A	157	ASP	-1	-0.936	-0.953	34.918	-0.018	-0.018	0.000	0.000	0.000	0.000
156	A	158	ALA	0	-0.059	-0.037	36.759	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	159	MET	0	0.053	0.050	29.140	0.000	0.000	0.000	0.000	0.000	0.000
158	A	160	LYS	1	0.973	0.999	32.348	0.047	0.047	0.000	0.000	0.000	0.000
159	A	161	SER	0	-0.033	0.010	36.030	0.000	0.000	0.000	0.000	0.000	0.000
160	A	162	THR	0	-0.045	-0.050	35.593	0.001	0.001	0.000	0.000	0.000	0.000
161	A	163	ASN	0	-0.081	-0.047	35.302	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	164	THR	0	0.049	-0.007	30.969	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	165	SER	0	0.041	0.013	30.157	0.000	0.000	0.000	0.000	0.000	0.000
164	A	166	LYS	1	0.870	0.950	26.643	0.092	0.092	0.000	0.000	0.000	0.000
165	A	167	ILE	0	0.013	0.014	25.494	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	168	LYS	1	0.982	0.998	17.503	0.116	0.116	0.000	0.000	0.000	0.000
167	A	169	LEU	0	0.012	-0.001	23.501	0.003	0.003	0.000	0.000	0.000	0.000
168	A	170	THR	0	-0.027	-0.011	18.690	0.000	0.000	0.000	0.000	0.000	0.000
169	A	171	ASP	-1	-0.822	-0.901	17.094	0.010	0.010	0.000	0.000	0.000	0.000
170	A	172	ASP	-1	-0.936	-0.975	15.085	0.030	0.030	0.000	0.000	0.000	0.000
171	A	173	SER	0	-0.102	-0.070	17.824	0.016	0.016	0.000	0.000	0.000	0.000
172	A	174	LEU	0	0.035	0.008	20.608	0.006	0.006	0.000	0.000	0.000	0.000
173	A	175	LYS	1	0.951	0.981	13.749	-0.169	-0.169	0.000	0.000	0.000	0.000
174	A	176	THR	0	0.041	0.028	20.034	0.007	0.007	0.000	0.000	0.000	0.000
175	A	177	LEU	0	-0.008	0.002	22.684	0.001	0.001	0.000	0.000	0.000	0.000
176	A	178	GLN	0	-0.027	-0.015	22.130	0.002	0.002	0.000	0.000	0.000	0.000
177	A	179	ASN	0	-0.016	-0.030	21.129	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	180	ASN	0	-0.004	-0.009	24.500	0.003	0.003	0.000	0.000	0.000	0.000
179	A	181	LEU	0	-0.024	-0.011	27.223	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	182	GLU	-1	-0.865	-0.899	23.544	0.157	0.157	0.000	0.000	0.000	0.000
181	A	183	LEU	0	0.014	0.000	26.577	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	184	SER	0	-0.092	-0.066	29.766	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	185	ARG	1	0.900	0.948	27.748	-0.112	-0.112	0.000	0.000	0.000	0.000
184	A	186	LYS	1	0.947	0.989	26.534	-0.143	-0.143	0.000	0.000	0.000	0.000
185	A	187	LEU	0	-0.048	-0.024	33.037	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	188	GLY	0	-0.004	0.018	35.651	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	189	ILE	0	-0.049	-0.014	35.122	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	190	GLN	0	-0.026	-0.021	37.452	0.005	0.005	0.000	0.000	0.000	0.000
189	A	191	GLY	0	-0.009	-0.014	39.887	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	192	THR	0	-0.039	0.030	37.234	0.000	0.000	0.000	0.000	0.000	0.000
191	A	193	PRO	0	0.001	-0.055	39.755	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	194	ALA	0	0.029	0.016	38.011	0.000	0.000	0.000	0.000	0.000	0.000
193	A	195	THR	0	0.005	0.012	38.085	0.000	0.000	0.000	0.000	0.000	0.000
194	A	196	VAL	0	0.013	0.011	35.273	0.000	0.000	0.000	0.000	0.000	0.000
195	A	197	ILE	0	0.003	-0.016	38.599	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	198	GLY	0	0.017	0.010	39.906	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	199	ASP	-1	-0.916	-0.961	39.597	0.054	0.054	0.000	0.000	0.000	0.000
198	A	200	THR	0	-0.035	-0.021	41.461	0.001	0.001	0.000	0.000	0.000	0.000
199	A	201	ILE	0	0.012	0.008	37.692	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	202	LEU	0	0.012	0.002	41.404	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	203	PRO	0	-0.024	-0.013	42.690	0.000	0.000	0.000	0.000	0.000	0.000
202	A	204	GLY	0	0.036	0.011	43.507	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	205	ALA	0	-0.069	-0.038	45.296	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	206	VAL	0	-0.031	-0.010	46.833	0.000	0.000	0.000	0.000	0.000	0.000
205	A	207	ASP	-1	-0.856	-0.921	49.313	0.014	0.014	0.000	0.000	0.000	0.000
206	A	208	TYR	0	0.003	-0.069	47.983	0.001	0.001	0.000	0.000	0.000	0.000
207	A	209	ASP	-1	-0.830	-0.916	51.153	0.013	0.013	0.000	0.000	0.000	0.000
208	A	210	GLN	0	-0.079	-0.049	51.929	0.001	0.001	0.000	0.000	0.000	0.000
209	A	211	LEU	0	-0.028	-0.021	44.944	0.001	0.001	0.000	0.000	0.000	0.000
210	A	212	GLU	-1	-0.857	-0.908	48.451	0.014	0.014	0.000	0.000	0.000	0.000
211	A	213	ILE	0	-0.018	-0.018	50.292	0.000	0.000	0.000	0.000	0.000	0.000
212	A	214	ILE	0	0.012	0.021	46.442	0.001	0.001	0.000	0.000	0.000	0.000
213	A	215	VAL	0	0.026	0.003	44.685	0.002	0.002	0.000	0.000	0.000	0.000
214	A	216	LYS	1	0.988	0.992	46.796	-0.014	-0.014	0.000	0.000	0.000	0.000
215	A	217	GLU	-1	-0.973	-0.974	49.388	0.027	0.027	0.000	0.000	0.000	0.000
216	A	218	GLN	0	-0.014	-0.029	44.172	0.002	0.002	0.000	0.000	0.000	0.000
217	A	219	LEU	0	0.023	0.024	44.759	0.001	0.001	0.000	0.000	0.000	0.000
218	A	220	ALA	0	-0.058	-0.019	46.916	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	221	LYS	1	0.901	0.939	45.837	-0.032	-0.032	0.000	0.000	0.000	0.000
220	A	222	VAL	0	0.034	0.027	42.432	0.002	0.002	0.000	0.000	0.000	0.000
221	A	223	LYS	1	0.830	0.928	45.414	-0.023	-0.023	0.000	0.000	0.000	0.000
222	A	224	LYS	1	1.010	1.019	41.914	-0.020	-0.020	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ALA)