FMO DATABASE

FMODB ID: VQ651

Calculation Name: 1N7K-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1N7K

Chain ID: A

ChEMBL ID:

UniProt ID: Q9Y948

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	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	234
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2664679.002248
FMO2-HF: Nuclear repulsion	2580404.54479
FMO2-HF: Total energy	-84274.457458
FMO2-MP2: Total energy	-84525.017628

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:2:PRO)

Summations of interaction energy for fragment #1(A:2:PRO)

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.
-4.463	1.128	5.857	-3.598	-7.851	-0.017

Interaction energy analysis for fragmet #1(A:2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : -0.007

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	4	ALA	0	0.039	-0.003	3.778	-0.733	1.003	-0.005	-0.855	-0.875	0.005
4	A	5	ARG	1	0.977	0.973	6.096	0.471	0.471	0.000	0.000	0.000	0.000
5	A	6	ASP	-1	-0.776	-0.840	2.447	-1.144	0.642	1.015	-1.248	-1.552	-0.009
6	A	7	ILE	0	-0.013	0.003	2.638	-0.472	0.186	0.314	-0.198	-0.775	0.000
7	A	8	LEU	0	-0.014	-0.006	5.052	0.071	0.116	-0.001	-0.005	-0.039	0.000
8	A	9	GLN	0	-0.067	-0.040	7.585	0.035	0.035	0.000	0.000	0.000	0.000
9	A	10	GLN	0	0.036	0.022	2.994	-0.371	0.074	0.040	-0.123	-0.363	0.000
10	A	11	GLY	0	0.012	0.000	7.915	0.007	0.007	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.063	-0.040	10.348	0.024	0.024	0.000	0.000	0.000	0.000
12	A	13	ASP	-1	-0.874	-0.925	10.228	0.155	0.155	0.000	0.000	0.000	0.000
13	A	14	ARG	1	0.756	0.872	7.013	-0.016	-0.016	0.000	0.000	0.000	0.000
14	A	15	LEU	0	-0.064	-0.033	13.744	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	16	GLY	0	0.047	0.042	16.132	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	17	SER	0	-0.048	-0.043	18.679	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	18	PRO	0	-0.009	-0.022	20.949	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.817	-0.914	22.951	-0.061	-0.061	0.000	0.000	0.000	0.000
19	A	20	ASP	-1	-0.822	-0.865	18.833	-0.034	-0.034	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.049	-0.029	17.857	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	22	ALA	0	0.013	0.001	19.921	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	23	SER	0	0.046	0.008	21.689	0.001	0.001	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.847	0.921	14.960	0.072	0.072	0.000	0.000	0.000	0.000
24	A	25	ILE	0	-0.044	-0.014	19.138	-0.019	-0.019	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.728	-0.847	21.115	-0.091	-0.091	0.000	0.000	0.000	0.000
26	A	27	SER	0	0.038	0.010	23.012	-0.017	-0.017	0.000	0.000	0.000	0.000
27	A	28	THR	0	-0.051	-0.040	24.287	0.006	0.006	0.000	0.000	0.000	0.000
28	A	29	LEU	0	0.027	0.021	26.684	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.019	-0.005	26.290	0.005	0.005	0.000	0.000	0.000	0.000
30	A	31	SER	0	0.000	0.002	30.119	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	32	PRO	0	0.018	-0.003	32.511	0.005	0.005	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.940	0.957	35.377	0.091	0.091	0.000	0.000	0.000	0.000
33	A	34	ALA	0	-0.017	0.020	34.235	0.002	0.002	0.000	0.000	0.000	0.000
34	A	35	THR	0	0.000	-0.010	36.363	0.005	0.005	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.813	-0.937	38.357	-0.051	-0.051	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.773	-0.858	39.553	-0.051	-0.051	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.837	-0.890	35.619	-0.074	-0.074	0.000	0.000	0.000	0.000
38	A	39	VAL	0	0.011	-0.004	34.760	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.812	0.887	35.559	0.048	0.048	0.000	0.000	0.000	0.000
40	A	41	ASN	0	-0.021	-0.010	36.299	0.003	0.003	0.000	0.000	0.000	0.000
41	A	42	LEU	0	-0.009	0.012	29.101	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	43	VAL	0	0.000	-0.017	32.126	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	44	ARG	1	0.861	0.918	33.816	0.052	0.052	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.871	-0.932	31.841	-0.079	-0.079	0.000	0.000	0.000	0.000
45	A	46	ALA	0	-0.068	-0.038	29.564	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	47	SER	0	0.010	0.003	30.207	0.002	0.002	0.000	0.000	0.000	0.000
47	A	48	ASP	-1	-0.978	-0.981	32.569	-0.050	-0.050	0.000	0.000	0.000	0.000
48	A	49	TYR	0	-0.109	-0.083	27.972	0.001	0.001	0.000	0.000	0.000	0.000
49	A	50	GLY	0	0.006	0.027	27.960	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	51	PHE	0	-0.075	-0.047	24.730	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	52	ARG	1	0.814	0.922	21.024	0.074	0.074	0.000	0.000	0.000	0.000
52	A	53	CYS	0	-0.102	-0.060	24.430	0.007	0.007	0.000	0.000	0.000	0.000
53	A	54	ALA	0	0.031	0.029	26.689	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	55	VAL	0	-0.036	-0.029	24.286	0.003	0.003	0.000	0.000	0.000	0.000
55	A	56	LEU	0	0.002	-0.005	27.754	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	57	THR	0	0.029	0.004	30.574	0.001	0.001	0.000	0.000	0.000	0.000
57	A	58	PRO	0	0.075	0.043	32.406	0.003	0.003	0.000	0.000	0.000	0.000
58	A	59	VAL	0	0.004	0.000	34.896	0.003	0.003	0.000	0.000	0.000	0.000
59	A	60	TYR	0	-0.033	-0.041	35.186	0.004	0.004	0.000	0.000	0.000	0.000
60	A	61	THR	0	0.005	0.003	33.056	0.001	0.001	0.000	0.000	0.000	0.000
61	A	62	VAL	0	0.033	0.013	35.228	0.003	0.003	0.000	0.000	0.000	0.000
62	A	63	LYS	1	0.875	0.952	38.739	0.048	0.048	0.000	0.000	0.000	0.000
63	A	64	ILE	0	0.004	0.006	35.278	0.002	0.002	0.000	0.000	0.000	0.000
64	A	65	SER	0	0.010	0.005	37.353	0.001	0.001	0.000	0.000	0.000	0.000
65	A	66	GLY	0	0.050	0.037	38.375	0.002	0.002	0.000	0.000	0.000	0.000
66	A	67	LEU	0	-0.045	-0.028	38.459	0.002	0.002	0.000	0.000	0.000	0.000
67	A	68	ALA	0	0.011	-0.014	34.827	0.001	0.001	0.000	0.000	0.000	0.000
68	A	69	GLU	-1	-0.919	-0.943	36.458	-0.023	-0.023	0.000	0.000	0.000	0.000
69	A	70	LYS	1	0.900	0.952	38.380	0.031	0.031	0.000	0.000	0.000	0.000
70	A	71	LEU	0	-0.066	-0.046	36.735	0.002	0.002	0.000	0.000	0.000	0.000
71	A	72	GLY	0	0.026	0.040	35.514	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	73	VAL	0	-0.052	-0.020	30.883	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.892	0.937	25.154	0.045	0.045	0.000	0.000	0.000	0.000
74	A	75	LEU	0	0.022	0.010	30.052	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	76	CYS	0	-0.053	-0.019	24.857	0.003	0.003	0.000	0.000	0.000	0.000
76	A	77	SER	0	0.081	0.041	28.526	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	78	VAL	0	-0.075	-0.032	26.129	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	79	ILE	0	0.015	0.003	28.092	0.006	0.006	0.000	0.000	0.000	0.000
79	A	80	GLY	0	0.006	-0.011	28.802	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	81	PHE	0	-0.025	0.017	24.706	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	82	PRO	0	-0.016	-0.027	27.181	0.006	0.006	0.000	0.000	0.000	0.000
82	A	83	LEU	0	0.005	-0.026	27.047	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	84	GLY	0	0.082	0.050	28.647	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	85	GLN	0	-0.058	-0.028	29.666	0.002	0.002	0.000	0.000	0.000	0.000
85	A	86	ALA	0	0.021	0.034	32.543	0.004	0.004	0.000	0.000	0.000	0.000
86	A	87	PRO	0	0.047	0.006	33.989	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	88	LEU	0	0.050	0.016	32.382	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.923	-0.957	34.937	-0.030	-0.030	0.000	0.000	0.000	0.000
89	A	90	VAL	0	0.019	0.002	36.695	0.000	0.000	0.000	0.000	0.000	0.000
90	A	91	LYS	1	0.726	0.844	29.314	0.068	0.068	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.011	-0.006	34.289	0.000	0.000	0.000	0.000	0.000	0.000
92	A	93	VAL	0	0.007	0.018	35.912	0.001	0.001	0.000	0.000	0.000	0.000
93	A	94	GLU	-1	-0.830	-0.914	33.315	-0.063	-0.063	0.000	0.000	0.000	0.000
94	A	95	ALA	0	0.004	-0.017	32.708	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	96	GLN	0	0.007	0.019	34.345	0.001	0.001	0.000	0.000	0.000	0.000
96	A	97	THR	0	-0.036	-0.012	37.521	0.000	0.000	0.000	0.000	0.000	0.000
97	A	98	VAL	0	-0.035	-0.022	32.988	0.000	0.000	0.000	0.000	0.000	0.000
98	A	99	LEU	0	-0.055	-0.025	32.001	0.000	0.000	0.000	0.000	0.000	0.000
99	A	100	GLU	-1	-0.885	-0.936	35.716	-0.024	-0.024	0.000	0.000	0.000	0.000
100	A	101	ALA	0	-0.063	-0.029	37.684	0.001	0.001	0.000	0.000	0.000	0.000
101	A	102	GLY	0	0.034	0.025	36.577	0.000	0.000	0.000	0.000	0.000	0.000
102	A	103	ALA	0	-0.079	-0.026	31.698	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	104	THR	0	0.055	0.018	29.934	0.002	0.002	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.797	-0.870	24.353	-0.059	-0.059	0.000	0.000	0.000	0.000
105	A	106	LEU	0	0.044	0.021	26.546	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	107	ASP	-1	-0.793	-0.884	22.676	-0.124	-0.124	0.000	0.000	0.000	0.000
107	A	108	VAL	0	0.025	-0.007	24.652	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	109	VAL	0	-0.008	0.010	24.144	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	110	PRO	0	0.003	0.012	24.008	0.009	0.009	0.000	0.000	0.000	0.000
110	A	111	HIS	0	0.032	0.006	26.809	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	112	LEU	0	-0.024	-0.029	21.923	0.006	0.006	0.000	0.000	0.000	0.000
112	A	113	SER	0	0.006	0.002	25.417	0.005	0.005	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.013	0.010	27.020	0.005	0.005	0.000	0.000	0.000	0.000
114	A	115	GLY	0	0.000	0.010	25.886	0.008	0.008	0.000	0.000	0.000	0.000
115	A	116	PRO	0	0.027	-0.010	22.475	0.002	0.002	0.000	0.000	0.000	0.000
116	A	117	GLU	-1	-0.782	-0.855	24.578	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	118	ALA	0	0.006	0.006	27.759	0.003	0.003	0.000	0.000	0.000	0.000
118	A	119	VAL	0	0.038	0.018	23.421	0.001	0.001	0.000	0.000	0.000	0.000
119	A	120	TYR	0	-0.004	0.011	25.702	0.002	0.002	0.000	0.000	0.000	0.000
120	A	121	ARG	1	0.838	0.909	26.900	0.016	0.016	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.784	-0.877	28.968	-0.059	-0.059	0.000	0.000	0.000	0.000
122	A	123	VAL	0	0.006	-0.008	24.332	0.000	0.000	0.000	0.000	0.000	0.000
123	A	124	SER	0	0.007	-0.014	27.678	0.005	0.005	0.000	0.000	0.000	0.000
124	A	125	GLY	0	-0.063	-0.017	29.424	0.004	0.004	0.000	0.000	0.000	0.000
125	A	126	ILE	0	0.018	-0.003	27.176	0.002	0.002	0.000	0.000	0.000	0.000
126	A	127	VAL	0	0.002	0.016	26.132	0.001	0.001	0.000	0.000	0.000	0.000
127	A	128	LYS	1	0.931	0.970	29.219	0.009	0.009	0.000	0.000	0.000	0.000
128	A	129	LEU	0	0.004	0.010	32.592	0.002	0.002	0.000	0.000	0.000	0.000
129	A	130	ALA	0	0.051	0.020	29.683	0.001	0.001	0.000	0.000	0.000	0.000
130	A	131	LYS	1	0.908	0.954	25.856	0.009	0.009	0.000	0.000	0.000	0.000
131	A	132	SER	0	-0.100	-0.034	31.946	0.002	0.002	0.000	0.000	0.000	0.000
132	A	133	TYR	0	0.005	-0.029	33.877	0.002	0.002	0.000	0.000	0.000	0.000
133	A	134	GLY	0	-0.057	-0.020	31.682	0.000	0.000	0.000	0.000	0.000	0.000
134	A	135	ALA	0	-0.026	-0.008	29.768	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	136	VAL	0	-0.066	-0.034	23.080	0.002	0.002	0.000	0.000	0.000	0.000
136	A	137	VAL	0	-0.003	-0.008	24.079	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	138	LYS	1	0.766	0.865	20.268	0.089	0.089	0.000	0.000	0.000	0.000
138	A	139	VAL	0	0.013	-0.003	20.484	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	140	ILE	0	-0.046	-0.018	19.409	-0.020	-0.020	0.000	0.000	0.000	0.000
140	A	141	LEU	0	0.039	0.008	16.493	0.011	0.011	0.000	0.000	0.000	0.000
141	A	142	GLU	-1	-0.764	-0.835	19.152	-0.203	-0.203	0.000	0.000	0.000	0.000
142	A	143	ALA	0	0.048	0.018	13.651	0.001	0.001	0.000	0.000	0.000	0.000
143	A	144	PRO	0	-0.049	-0.033	15.138	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	145	LEU	0	-0.024	0.004	16.151	0.002	0.002	0.000	0.000	0.000	0.000
145	A	146	TRP	0	-0.035	-0.018	17.082	0.032	0.032	0.000	0.000	0.000	0.000
146	A	147	ASP	-1	-0.763	-0.856	15.063	-0.187	-0.187	0.000	0.000	0.000	0.000
147	A	148	ASP	-1	-0.779	-0.887	10.572	-0.408	-0.408	0.000	0.000	0.000	0.000
148	A	149	LYS	1	0.923	0.976	13.327	0.066	0.066	0.000	0.000	0.000	0.000
149	A	150	THR	0	-0.035	-0.050	16.193	0.028	0.028	0.000	0.000	0.000	0.000
150	A	151	LEU	0	0.023	0.017	12.084	0.013	0.013	0.000	0.000	0.000	0.000
151	A	152	SER	0	0.041	0.021	14.011	0.024	0.024	0.000	0.000	0.000	0.000
152	A	153	LEU	0	-0.055	-0.026	15.412	0.022	0.022	0.000	0.000	0.000	0.000
153	A	154	LEU	0	0.011	0.011	18.622	0.011	0.011	0.000	0.000	0.000	0.000
154	A	155	VAL	0	0.020	0.019	14.004	0.007	0.007	0.000	0.000	0.000	0.000
155	A	156	ASP	-1	-0.802	-0.884	17.357	0.052	0.052	0.000	0.000	0.000	0.000
156	A	157	SER	0	-0.048	-0.040	19.274	0.012	0.012	0.000	0.000	0.000	0.000
157	A	158	SER	0	-0.006	-0.021	19.480	0.001	0.001	0.000	0.000	0.000	0.000
158	A	159	ARG	1	0.913	0.956	18.522	-0.039	-0.039	0.000	0.000	0.000	0.000
159	A	160	ARG	1	0.772	0.862	20.988	-0.028	-0.028	0.000	0.000	0.000	0.000
160	A	161	ALA	0	-0.020	-0.002	24.302	0.003	0.003	0.000	0.000	0.000	0.000
161	A	162	GLY	0	-0.026	-0.009	24.414	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	163	ALA	0	-0.027	-0.014	21.798	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	164	ASP	-1	-0.827	-0.913	21.201	-0.012	-0.012	0.000	0.000	0.000	0.000
164	A	165	ILE	0	-0.039	-0.017	16.890	0.002	0.002	0.000	0.000	0.000	0.000
165	A	166	VAL	0	0.022	0.037	15.314	0.002	0.002	0.000	0.000	0.000	0.000
166	A	167	LYS	1	0.829	0.890	15.835	0.134	0.134	0.000	0.000	0.000	0.000
167	A	168	THR	0	-0.015	0.012	13.720	0.009	0.009	0.000	0.000	0.000	0.000
168	A	169	SER	0	-0.041	-0.034	15.570	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	170	THR	0	0.014	-0.020	18.831	0.013	0.013	0.000	0.000	0.000	0.000
170	A	171	GLY	0	-0.055	-0.026	21.360	0.010	0.010	0.000	0.000	0.000	0.000
171	A	172	VAL	0	-0.062	-0.034	22.303	0.003	0.003	0.000	0.000	0.000	0.000
172	A	173	TYR	0	0.011	0.000	24.372	0.001	0.001	0.000	0.000	0.000	0.000
173	A	174	THR	0	0.026	0.021	18.968	-0.018	-0.018	0.000	0.000	0.000	0.000
174	A	175	LYS	1	0.839	0.900	18.798	0.238	0.238	0.000	0.000	0.000	0.000
175	A	176	GLY	0	0.060	0.027	15.094	-0.025	-0.025	0.000	0.000	0.000	0.000
176	A	177	GLY	0	0.000	0.000	14.033	-0.013	-0.013	0.000	0.000	0.000	0.000
177	A	178	ASP	-1	-0.786	-0.864	11.286	-0.773	-0.773	0.000	0.000	0.000	0.000
178	A	179	PRO	0	0.057	0.006	6.974	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	180	VAL	0	0.020	0.024	6.932	-0.234	-0.234	0.000	0.000	0.000	0.000
180	A	181	THR	0	-0.038	-0.056	7.920	0.006	0.006	0.000	0.000	0.000	0.000
181	A	182	VAL	0	-0.052	-0.029	8.170	0.076	0.076	0.000	0.000	0.000	0.000
182	A	183	PHE	0	0.052	0.028	2.514	-2.449	-1.528	4.494	-1.169	-4.247	-0.013
183	A	184	ARG	1	0.770	0.870	5.923	0.698	0.698	0.000	0.000	0.000	0.000
184	A	185	LEU	0	-0.010	0.004	8.168	0.160	0.160	0.000	0.000	0.000	0.000
185	A	186	ALA	0	0.006	-0.004	6.754	0.117	0.117	0.000	0.000	0.000	0.000
186	A	187	SER	0	-0.068	-0.044	5.313	0.213	0.213	0.000	0.000	0.000	0.000
187	A	188	LEU	0	-0.003	-0.002	7.214	0.188	0.188	0.000	0.000	0.000	0.000
188	A	189	ALA	0	0.008	-0.009	10.799	0.057	0.057	0.000	0.000	0.000	0.000
189	A	190	LYS	1	0.843	0.904	8.757	0.106	0.106	0.000	0.000	0.000	0.000
190	A	191	PRO	0	-0.031	0.002	9.771	0.030	0.030	0.000	0.000	0.000	0.000
191	A	192	LEU	0	-0.015	-0.009	12.609	0.007	0.007	0.000	0.000	0.000	0.000
192	A	193	GLY	0	-0.031	-0.021	14.787	-0.015	-0.015	0.000	0.000	0.000	0.000
193	A	194	MET	0	-0.072	-0.004	15.299	-0.015	-0.015	0.000	0.000	0.000	0.000
194	A	195	GLY	0	0.015	0.012	14.208	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	196	VAL	0	0.000	-0.009	10.558	-0.016	-0.016	0.000	0.000	0.000	0.000
196	A	197	LYS	1	0.785	0.882	13.648	0.134	0.134	0.000	0.000	0.000	0.000
197	A	198	ALA	0	0.041	0.022	12.661	-0.023	-0.023	0.000	0.000	0.000	0.000
198	A	199	SER	0	-0.002	-0.023	14.656	0.049	0.049	0.000	0.000	0.000	0.000
199	A	200	GLY	0	0.035	0.009	17.355	-0.019	-0.019	0.000	0.000	0.000	0.000
200	A	201	GLY	0	-0.021	-0.019	18.030	-0.030	-0.030	0.000	0.000	0.000	0.000
201	A	202	ILE	0	-0.008	0.026	15.037	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	203	ARG	1	0.908	0.951	18.773	0.219	0.219	0.000	0.000	0.000	0.000
203	A	204	SER	0	-0.011	-0.012	18.677	0.031	0.031	0.000	0.000	0.000	0.000
204	A	205	GLY	0	0.070	0.035	18.382	-0.014	-0.014	0.000	0.000	0.000	0.000
205	A	206	ILE	0	0.021	-0.003	15.434	-0.009	-0.009	0.000	0.000	0.000	0.000
206	A	207	ASP	-1	-0.780	-0.878	14.070	-0.358	-0.358	0.000	0.000	0.000	0.000
207	A	208	ALA	0	0.000	-0.003	13.638	-0.042	-0.042	0.000	0.000	0.000	0.000
208	A	209	VAL	0	0.034	0.016	12.181	-0.013	-0.013	0.000	0.000	0.000	0.000
209	A	210	LEU	0	-0.026	-0.011	9.520	-0.025	-0.025	0.000	0.000	0.000	0.000
210	A	211	ALA	0	-0.001	0.007	8.798	-0.111	-0.111	0.000	0.000	0.000	0.000
211	A	212	VAL	0	0.037	0.013	9.644	-0.022	-0.022	0.000	0.000	0.000	0.000
212	A	213	GLY	0	0.025	0.021	7.997	0.063	0.063	0.000	0.000	0.000	0.000
213	A	214	ALA	0	-0.089	-0.042	5.032	0.045	0.045	0.000	0.000	0.000	0.000
214	A	215	GLY	0	0.021	0.000	5.674	-0.097	-0.097	0.000	0.000	0.000	0.000
215	A	216	ALA	0	-0.037	-0.004	7.691	0.082	0.082	0.000	0.000	0.000	0.000
216	A	217	ASP	-1	-0.815	-0.895	11.216	-0.037	-0.037	0.000	0.000	0.000	0.000
217	A	218	ILE	0	-0.039	-0.024	14.048	0.018	0.018	0.000	0.000	0.000	0.000
218	A	219	ILE	0	0.030	0.010	15.404	-0.039	-0.039	0.000	0.000	0.000	0.000
219	A	220	GLY	0	0.003	0.011	17.367	0.025	0.025	0.000	0.000	0.000	0.000
220	A	221	THR	0	-0.021	-0.039	19.692	-0.018	-0.018	0.000	0.000	0.000	0.000
221	A	222	SER	0	-0.009	0.005	22.172	0.016	0.016	0.000	0.000	0.000	0.000
222	A	223	SER	0	-0.094	-0.057	24.121	0.007	0.007	0.000	0.000	0.000	0.000
223	A	224	ALA	0	0.065	0.047	23.916	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	225	VAL	0	0.101	0.059	24.786	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	226	LYS	1	0.933	0.958	25.853	0.117	0.117	0.000	0.000	0.000	0.000
226	A	227	VAL	0	-0.009	0.003	19.759	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	228	LEU	0	0.027	0.019	21.892	-0.007	-0.007	0.000	0.000	0.000	0.000
228	A	229	GLU	-1	-0.761	-0.881	23.798	-0.087	-0.087	0.000	0.000	0.000	0.000
229	A	230	SER	0	-0.053	-0.008	22.003	-0.007	-0.007	0.000	0.000	0.000	0.000
230	A	231	PHE	0	-0.030	-0.025	17.349	-0.014	-0.014	0.000	0.000	0.000	0.000
231	A	232	LYS	1	0.813	0.915	21.378	0.087	0.087	0.000	0.000	0.000	0.000
232	A	233	SER	0	-0.020	-0.027	24.357	0.007	0.007	0.000	0.000	0.000	0.000
233	A	234	LEU	0	-0.019	0.003	20.785	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	235	VAL	0	-0.006	0.014	23.864	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:PRO)