FMO DATABASE

FMODB ID: VQNK1

Calculation Name: 1APA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1APA

Chain ID: A

ChEMBL ID:

UniProt ID: Q03464

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	259
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3541905.195768
FMO2-HF: Nuclear repulsion	3439067.220298
FMO2-HF: Total energy	-102837.975469
FMO2-MP2: Total energy	-103136.928672

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:6:ILE)

Summations of interaction energy for fragment #1(A:6:ILE)

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.
-4.822	-3.247	13.435	-4.857	-10.156	-0.011

Interaction energy analysis for fragmet #1(A:6:ILE)

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 : -0.031

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	8	THR	0	-0.090	-0.079	2.244	2.332	2.702	3.319	-1.117	-2.572	0.001
4	A	9	ILE	0	0.011	0.018	4.878	-0.517	-0.445	-0.001	-0.019	-0.053	0.000
5	A	10	THR	0	0.025	0.012	7.177	0.055	0.055	0.000	0.000	0.000	0.000
6	A	11	PHE	0	-0.031	-0.017	9.216	0.004	0.004	0.000	0.000	0.000	0.000
7	A	12	ASP	-1	-0.856	-0.931	12.153	-0.133	-0.133	0.000	0.000	0.000	0.000
8	A	13	VAL	0	-0.034	-0.038	14.005	0.019	0.019	0.000	0.000	0.000	0.000
9	A	14	GLY	0	0.041	0.022	16.012	0.007	0.007	0.000	0.000	0.000	0.000
10	A	15	ASN	0	-0.045	0.000	17.737	0.016	0.016	0.000	0.000	0.000	0.000
11	A	16	ALA	0	-0.024	0.002	18.499	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	17	THR	0	0.047	0.021	19.713	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	18	ILE	0	0.085	0.035	21.275	0.008	0.008	0.000	0.000	0.000	0.000
14	A	19	ASN	0	0.059	0.014	22.408	0.020	0.020	0.000	0.000	0.000	0.000
15	A	20	LYS	1	0.864	0.950	16.666	0.080	0.080	0.000	0.000	0.000	0.000
16	A	21	TYR	0	-0.006	-0.007	17.915	0.007	0.007	0.000	0.000	0.000	0.000
17	A	22	ALA	0	0.028	0.005	18.711	0.026	0.026	0.000	0.000	0.000	0.000
18	A	23	THR	0	-0.022	-0.018	16.749	0.021	0.021	0.000	0.000	0.000	0.000
19	A	24	PHE	0	0.006	0.012	11.551	0.018	0.018	0.000	0.000	0.000	0.000
20	A	25	MET	0	0.031	0.016	14.896	0.067	0.067	0.000	0.000	0.000	0.000
21	A	26	LYS	1	0.882	0.941	17.182	-0.141	-0.141	0.000	0.000	0.000	0.000
22	A	27	SER	0	0.004	0.007	12.681	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	28	ILE	0	0.022	0.012	12.118	0.070	0.070	0.000	0.000	0.000	0.000
24	A	29	HIS	0	-0.015	-0.005	13.810	0.044	0.044	0.000	0.000	0.000	0.000
25	A	30	ASN	0	-0.014	-0.039	16.120	0.002	0.002	0.000	0.000	0.000	0.000
26	A	31	GLN	0	-0.014	0.015	9.294	0.198	0.198	0.000	0.000	0.000	0.000
27	A	32	ALA	0	0.000	-0.012	13.722	0.068	0.068	0.000	0.000	0.000	0.000
28	A	33	LYS	1	0.877	0.968	15.032	-0.266	-0.266	0.000	0.000	0.000	0.000
29	A	34	ASP	-1	-0.773	-0.889	18.230	0.302	0.302	0.000	0.000	0.000	0.000
30	A	35	PRO	0	-0.071	-0.048	18.816	-0.019	-0.019	0.000	0.000	0.000	0.000
31	A	36	THR	0	-0.027	-0.016	21.324	-0.026	-0.026	0.000	0.000	0.000	0.000
32	A	37	LEU	0	-0.017	-0.010	24.306	-0.016	-0.016	0.000	0.000	0.000	0.000
33	A	38	LYS	1	0.911	0.954	23.472	-0.180	-0.180	0.000	0.000	0.000	0.000
34	A	39	CYS	0	-0.017	0.023	27.485	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	40	TYR	0	0.025	0.001	30.529	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	41	GLY	0	0.032	0.031	30.302	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	42	ILE	0	-0.012	0.011	26.111	0.008	0.008	0.000	0.000	0.000	0.000
38	A	43	PRO	0	-0.053	-0.043	22.558	0.005	0.005	0.000	0.000	0.000	0.000
39	A	44	MET	0	0.001	0.012	23.685	0.002	0.002	0.000	0.000	0.000	0.000
40	A	45	LEU	0	-0.015	0.006	17.944	0.018	0.018	0.000	0.000	0.000	0.000
41	A	46	PRO	0	0.020	0.024	17.301	-0.035	-0.035	0.000	0.000	0.000	0.000
42	A	47	ASN	0	0.092	0.056	20.254	0.020	0.020	0.000	0.000	0.000	0.000
43	A	48	THR	0	0.013	-0.016	18.208	0.034	0.034	0.000	0.000	0.000	0.000
44	A	49	ASN	0	-0.031	-0.026	17.302	0.064	0.064	0.000	0.000	0.000	0.000
45	A	50	LEU	0	-0.038	-0.002	16.952	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	51	THR	0	0.008	0.004	12.280	0.146	0.146	0.000	0.000	0.000	0.000
47	A	52	PRO	0	0.079	0.016	9.338	-0.090	-0.090	0.000	0.000	0.000	0.000
48	A	53	LYS	1	0.935	0.992	10.937	-0.618	-0.618	0.000	0.000	0.000	0.000
49	A	54	TYR	0	-0.064	-0.048	8.452	-0.161	-0.161	0.000	0.000	0.000	0.000
50	A	55	LEU	0	-0.018	0.005	7.809	0.225	0.225	0.000	0.000	0.000	0.000
51	A	56	LEU	0	0.004	-0.002	2.544	-1.232	-0.312	0.382	-0.347	-0.954	0.000
52	A	57	VAL	0	0.014	0.009	5.587	-0.358	-0.358	0.000	0.000	0.000	0.000
53	A	58	THR	0	0.003	0.008	4.603	-0.105	-0.016	-0.001	-0.002	-0.086	0.000
54	A	59	LEU	0	-0.014	-0.009	7.139	-0.092	-0.092	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.002	-0.002	9.640	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	61	ASP	-1	-0.751	-0.895	11.620	-0.060	-0.060	0.000	0.000	0.000	0.000
57	A	62	SER	0	0.037	0.001	15.138	-0.029	-0.029	0.000	0.000	0.000	0.000
58	A	63	SER	0	-0.114	-0.030	16.770	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	64	LEU	0	-0.003	-0.016	13.269	-0.017	-0.017	0.000	0.000	0.000	0.000
60	A	65	LYS	1	0.926	0.997	11.936	0.019	0.019	0.000	0.000	0.000	0.000
61	A	66	THR	0	-0.008	-0.018	6.559	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	67	ILE	0	-0.004	-0.003	8.445	0.021	0.021	0.000	0.000	0.000	0.000
63	A	68	THR	0	0.004	0.022	2.848	-0.726	-0.219	0.102	-0.128	-0.480	0.001
64	A	69	LEU	0	0.012	0.003	6.064	-0.040	-0.040	0.000	0.000	0.000	0.000
65	A	70	MET	0	0.020	0.038	7.038	0.329	0.329	0.000	0.000	0.000	0.000
66	A	71	LEU	0	-0.010	-0.006	8.284	-0.292	-0.292	0.000	0.000	0.000	0.000
67	A	72	LYS	1	1.004	1.010	10.842	-0.297	-0.297	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.887	0.945	12.472	-0.675	-0.675	0.000	0.000	0.000	0.000
69	A	74	ASN	0	-0.090	-0.075	13.959	-0.086	-0.086	0.000	0.000	0.000	0.000
70	A	75	ASN	0	0.005	0.001	16.745	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	76	LEU	0	0.055	0.020	14.057	-0.049	-0.049	0.000	0.000	0.000	0.000
72	A	77	TYR	0	-0.015	0.027	15.820	-0.020	-0.020	0.000	0.000	0.000	0.000
73	A	78	VAL	0	0.016	0.000	11.727	0.081	0.081	0.000	0.000	0.000	0.000
74	A	79	MET	0	-0.010	-0.004	11.464	-0.061	-0.061	0.000	0.000	0.000	0.000
75	A	80	GLY	0	0.037	0.006	11.327	-0.085	-0.085	0.000	0.000	0.000	0.000
76	A	81	TYR	0	-0.076	-0.053	8.430	0.113	0.113	0.000	0.000	0.000	0.000
77	A	82	ALA	0	0.020	0.000	5.684	-0.059	-0.059	0.000	0.000	0.000	0.000
78	A	83	ASP	-1	-0.728	-0.845	7.849	0.093	0.093	0.000	0.000	0.000	0.000
79	A	84	THR	0	-0.003	0.005	8.036	-0.043	-0.043	0.000	0.000	0.000	0.000
80	A	85	TYR	0	-0.017	-0.020	10.040	0.013	0.013	0.000	0.000	0.000	0.000
81	A	86	ASN	0	0.007	0.010	13.516	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	87	GLY	0	0.057	0.021	12.889	-0.021	-0.021	0.000	0.000	0.000	0.000
83	A	88	LYS	1	0.900	0.954	9.947	0.033	0.033	0.000	0.000	0.000	0.000
84	A	89	CYS	0	-0.051	0.014	3.088	-2.028	-0.384	0.169	-0.849	-0.965	-0.007
85	A	90	ARG	1	0.844	0.932	7.689	-0.039	-0.039	0.000	0.000	0.000	0.000
86	A	91	TYR	0	0.049	0.034	8.061	0.036	0.036	0.000	0.000	0.000	0.000
87	A	92	HIS	1	0.800	0.887	9.709	-0.258	-0.258	0.000	0.000	0.000	0.000
88	A	93	ILE	0	0.013	0.002	11.593	0.053	0.053	0.000	0.000	0.000	0.000
89	A	94	PHE	0	0.037	0.030	13.895	-0.050	-0.050	0.000	0.000	0.000	0.000
90	A	95	LYS	1	0.929	0.962	17.105	-0.145	-0.145	0.000	0.000	0.000	0.000
91	A	96	ASP	-1	-0.808	-0.836	20.084	0.281	0.281	0.000	0.000	0.000	0.000
92	A	97	ILE	0	-0.014	0.008	14.535	0.014	0.014	0.000	0.000	0.000	0.000
93	A	98	SER	0	0.048	-0.020	17.899	-0.016	-0.016	0.000	0.000	0.000	0.000
94	A	99	ASN	0	0.009	0.062	18.466	0.007	0.007	0.000	0.000	0.000	0.000
95	A	100	THR	0	0.030	-0.016	17.990	0.025	0.025	0.000	0.000	0.000	0.000
96	A	101	THR	0	0.002	-0.010	15.682	-0.015	-0.015	0.000	0.000	0.000	0.000
97	A	102	GLU	-1	-0.905	-0.941	14.236	0.523	0.523	0.000	0.000	0.000	0.000
98	A	103	ARG	1	0.933	0.958	12.759	-0.194	-0.194	0.000	0.000	0.000	0.000
99	A	104	ASN	0	0.039	0.013	12.259	0.002	0.002	0.000	0.000	0.000	0.000
100	A	105	ASP	-1	-0.807	-0.872	10.279	0.559	0.559	0.000	0.000	0.000	0.000
101	A	106	VAL	0	-0.034	-0.029	8.369	0.150	0.150	0.000	0.000	0.000	0.000
102	A	107	MET	0	-0.037	-0.025	7.583	0.038	0.038	0.000	0.000	0.000	0.000
103	A	108	THR	0	-0.104	-0.070	7.131	-0.048	-0.048	0.000	0.000	0.000	0.000
104	A	109	THR	0	0.013	0.002	3.869	-0.399	-0.116	0.000	-0.040	-0.244	0.000
105	A	110	LEU	0	-0.041	-0.025	2.579	-2.442	-0.946	1.058	-0.822	-1.732	-0.011
106	A	112	PRO	0	0.042	0.025	2.017	1.695	-2.177	8.408	-1.508	-3.029	0.005
107	A	113	ASN	0	0.022	0.021	4.829	-0.175	-0.109	-0.001	-0.025	-0.041	0.000
108	A	114	PRO	0	-0.031	-0.029	7.359	0.041	0.041	0.000	0.000	0.000	0.000
109	A	115	SER	0	0.011	-0.007	10.468	-0.016	-0.016	0.000	0.000	0.000	0.000
110	A	116	SER	0	0.042	0.013	8.481	-0.050	-0.050	0.000	0.000	0.000	0.000
111	A	117	ARG	1	0.866	0.936	7.576	-0.098	-0.098	0.000	0.000	0.000	0.000
112	A	118	VAL	0	0.001	-0.001	9.625	-0.014	-0.014	0.000	0.000	0.000	0.000
113	A	119	GLY	0	0.035	0.014	11.487	0.022	0.022	0.000	0.000	0.000	0.000
114	A	120	LYS	1	0.857	0.932	13.347	-0.120	-0.120	0.000	0.000	0.000	0.000
115	A	121	ASN	0	-0.048	-0.038	15.649	0.035	0.035	0.000	0.000	0.000	0.000
116	A	122	ILE	0	0.048	0.053	14.399	-0.020	-0.020	0.000	0.000	0.000	0.000
117	A	123	ASN	0	-0.029	-0.024	18.255	0.009	0.009	0.000	0.000	0.000	0.000
118	A	124	TYR	0	-0.111	-0.090	19.618	-0.013	-0.013	0.000	0.000	0.000	0.000
119	A	125	ASP	-1	-0.840	-0.923	20.688	0.203	0.203	0.000	0.000	0.000	0.000
120	A	126	SER	0	-0.064	-0.098	18.006	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	127	SER	0	-0.017	-0.021	19.822	0.006	0.006	0.000	0.000	0.000	0.000
122	A	128	TYR	0	0.001	-0.077	22.211	-0.013	-0.013	0.000	0.000	0.000	0.000
123	A	129	PRO	0	0.075	0.046	24.957	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	130	ALA	0	-0.027	0.002	23.874	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	131	LEU	0	-0.001	-0.011	19.899	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	132	GLU	-1	-0.788	-0.893	24.073	0.118	0.118	0.000	0.000	0.000	0.000
127	A	133	LYS	1	0.919	0.964	27.350	-0.107	-0.107	0.000	0.000	0.000	0.000
128	A	134	LYS	1	0.899	0.953	23.900	-0.131	-0.131	0.000	0.000	0.000	0.000
129	A	135	VAL	0	-0.048	-0.010	24.870	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	136	GLY	0	-0.027	-0.004	27.208	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	137	ARG	1	0.866	0.918	27.296	-0.087	-0.087	0.000	0.000	0.000	0.000
132	A	138	PRO	0	-0.004	0.013	29.478	0.008	0.008	0.000	0.000	0.000	0.000
133	A	139	ARG	1	0.834	0.874	25.465	-0.156	-0.156	0.000	0.000	0.000	0.000
134	A	140	SER	0	0.006	-0.002	28.044	0.000	0.000	0.000	0.000	0.000	0.000
135	A	141	GLN	0	-0.028	-0.029	30.888	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	142	VAL	0	-0.063	0.013	25.047	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	143	GLN	0	-0.006	-0.013	27.128	0.003	0.003	0.000	0.000	0.000	0.000
138	A	144	LEU	0	0.008	0.011	22.759	0.007	0.007	0.000	0.000	0.000	0.000
139	A	145	GLY	0	0.060	0.007	22.864	-0.013	-0.013	0.000	0.000	0.000	0.000
140	A	146	ILE	0	0.030	0.012	20.051	0.011	0.011	0.000	0.000	0.000	0.000
141	A	147	GLN	0	0.062	0.017	20.457	0.004	0.004	0.000	0.000	0.000	0.000
142	A	148	ILE	0	-0.044	-0.004	22.106	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	149	LEU	0	0.032	0.006	15.511	0.002	0.002	0.000	0.000	0.000	0.000
144	A	150	ASN	0	0.034	0.012	17.266	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	151	SER	0	0.008	-0.004	17.924	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	152	GLY	0	-0.055	-0.023	18.640	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	153	ILE	0	0.046	0.022	13.006	0.006	0.006	0.000	0.000	0.000	0.000
148	A	154	GLY	0	0.010	0.012	15.627	-0.010	-0.010	0.000	0.000	0.000	0.000
149	A	155	LYS	1	0.867	0.930	17.921	-0.054	-0.054	0.000	0.000	0.000	0.000
150	A	156	ILE	0	-0.026	-0.011	14.245	0.003	0.003	0.000	0.000	0.000	0.000
151	A	157	TYR	0	0.041	0.003	9.676	-0.014	-0.014	0.000	0.000	0.000	0.000
152	A	158	GLY	0	-0.013	0.001	13.725	-0.016	-0.016	0.000	0.000	0.000	0.000
153	A	159	VAL	0	0.000	0.027	15.353	-0.008	-0.008	0.000	0.000	0.000	0.000
154	A	160	ASP	-1	-0.927	-0.970	17.888	0.026	0.026	0.000	0.000	0.000	0.000
155	A	161	SER	0	0.011	0.002	19.782	0.016	0.016	0.000	0.000	0.000	0.000
156	A	162	PHE	0	0.010	0.016	16.846	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	163	THR	0	0.018	0.003	21.940	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	164	GLU	-1	-0.912	-0.975	22.090	0.121	0.121	0.000	0.000	0.000	0.000
159	A	165	LYS	1	0.970	0.986	22.856	-0.063	-0.063	0.000	0.000	0.000	0.000
160	A	166	THR	0	-0.008	-0.012	20.572	0.001	0.001	0.000	0.000	0.000	0.000
161	A	167	GLU	-1	-0.800	-0.883	16.844	0.182	0.182	0.000	0.000	0.000	0.000
162	A	168	ALA	0	0.028	0.018	18.766	0.019	0.019	0.000	0.000	0.000	0.000
163	A	169	GLU	-1	-0.883	-0.942	20.848	0.096	0.096	0.000	0.000	0.000	0.000
164	A	170	PHE	0	0.003	0.009	13.080	0.001	0.001	0.000	0.000	0.000	0.000
165	A	171	LEU	0	-0.008	-0.015	14.164	0.018	0.018	0.000	0.000	0.000	0.000
166	A	172	LEU	0	-0.016	0.000	17.551	0.023	0.023	0.000	0.000	0.000	0.000
167	A	173	VAL	0	0.043	0.029	19.108	0.002	0.002	0.000	0.000	0.000	0.000
168	A	174	ALA	0	-0.019	-0.024	14.562	0.004	0.004	0.000	0.000	0.000	0.000
169	A	175	ILE	0	-0.002	-0.007	16.337	0.032	0.032	0.000	0.000	0.000	0.000
170	A	176	GLN	0	-0.014	-0.045	17.540	0.007	0.007	0.000	0.000	0.000	0.000
171	A	177	MET	0	-0.052	-0.010	18.525	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	178	VAL	0	-0.003	-0.004	13.060	0.000	0.000	0.000	0.000	0.000	0.000
173	A	179	SER	0	-0.021	-0.025	15.956	0.017	0.017	0.000	0.000	0.000	0.000
174	A	180	GLU	-1	-0.794	-0.826	17.436	0.238	0.238	0.000	0.000	0.000	0.000
175	A	181	ALA	0	-0.014	-0.014	19.568	-0.016	-0.016	0.000	0.000	0.000	0.000
176	A	182	ALA	0	0.023	0.006	17.192	-0.012	-0.012	0.000	0.000	0.000	0.000
177	A	183	ARG	1	0.799	0.905	19.241	-0.323	-0.323	0.000	0.000	0.000	0.000
178	A	184	PHE	0	-0.006	0.007	21.596	-0.019	-0.019	0.000	0.000	0.000	0.000
179	A	185	LYS	1	1.025	1.012	23.548	-0.145	-0.145	0.000	0.000	0.000	0.000
180	A	186	TYR	0	0.013	0.006	25.556	-0.012	-0.012	0.000	0.000	0.000	0.000
181	A	187	ILE	0	0.017	0.015	23.315	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	188	GLU	-1	-0.818	-0.908	21.992	0.137	0.137	0.000	0.000	0.000	0.000
183	A	189	ASN	0	0.030	-0.021	23.828	-0.013	-0.013	0.000	0.000	0.000	0.000
184	A	190	GLN	0	-0.009	0.013	27.256	-0.014	-0.014	0.000	0.000	0.000	0.000
185	A	191	VAL	0	0.003	0.001	21.899	-0.011	-0.011	0.000	0.000	0.000	0.000
186	A	192	LYS	1	0.825	0.909	24.060	-0.108	-0.108	0.000	0.000	0.000	0.000
187	A	193	THR	0	-0.035	-0.003	26.023	-0.012	-0.012	0.000	0.000	0.000	0.000
188	A	194	ASN	0	-0.093	-0.044	28.236	-0.015	-0.015	0.000	0.000	0.000	0.000
189	A	195	PHE	0	0.016	0.017	20.904	0.000	0.000	0.000	0.000	0.000	0.000
190	A	196	ASN	0	-0.031	-0.023	25.666	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	197	ARG	1	0.903	0.955	27.761	-0.052	-0.052	0.000	0.000	0.000	0.000
192	A	198	ALA	0	0.033	0.032	27.168	0.006	0.006	0.000	0.000	0.000	0.000
193	A	199	PHE	0	-0.041	-0.028	25.574	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	200	TYR	0	0.042	0.024	28.309	0.004	0.004	0.000	0.000	0.000	0.000
195	A	201	PRO	0	-0.016	0.015	27.436	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	202	ASN	0	0.058	0.011	29.345	0.000	0.000	0.000	0.000	0.000	0.000
197	A	203	ALA	0	0.057	0.008	31.935	0.007	0.007	0.000	0.000	0.000	0.000
198	A	204	LYS	1	0.816	0.929	32.136	-0.095	-0.095	0.000	0.000	0.000	0.000
199	A	205	VAL	0	-0.015	-0.005	27.301	0.007	0.007	0.000	0.000	0.000	0.000
200	A	206	LEU	0	0.019	0.013	28.380	0.011	0.011	0.000	0.000	0.000	0.000
201	A	207	ASN	0	0.051	0.029	29.848	0.004	0.004	0.000	0.000	0.000	0.000
202	A	208	LEU	0	0.035	0.053	28.105	0.002	0.002	0.000	0.000	0.000	0.000
203	A	209	GLU	-1	-0.795	-0.860	24.911	0.177	0.177	0.000	0.000	0.000	0.000
204	A	210	GLU	-1	-0.894	-0.947	26.612	0.151	0.151	0.000	0.000	0.000	0.000
205	A	211	SER	0	-0.120	-0.109	29.121	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	212	TRP	0	0.057	0.041	20.882	0.007	0.007	0.000	0.000	0.000	0.000
207	A	213	GLY	0	-0.023	0.001	27.385	0.004	0.004	0.000	0.000	0.000	0.000
208	A	214	LYS	1	0.974	0.986	28.397	-0.125	-0.125	0.000	0.000	0.000	0.000
209	A	215	ILE	0	0.046	0.027	29.773	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	216	SER	0	-0.011	-0.047	27.206	0.000	0.000	0.000	0.000	0.000	0.000
211	A	217	THR	0	-0.046	-0.001	29.379	0.002	0.002	0.000	0.000	0.000	0.000
212	A	218	ALA	0	0.029	0.016	32.074	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	219	ILE	0	0.018	-0.003	30.592	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	220	HIS	0	-0.082	-0.025	29.990	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	221	ASN	0	-0.037	-0.050	32.668	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	222	ALA	0	0.004	0.027	36.078	-0.007	-0.007	0.000	0.000	0.000	0.000
217	A	223	LYS	1	0.962	0.983	37.996	-0.084	-0.084	0.000	0.000	0.000	0.000
218	A	224	ASN	0	-0.019	-0.002	40.972	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	225	GLY	0	0.056	0.021	38.755	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	226	ALA	0	-0.031	-0.017	39.807	0.001	0.001	0.000	0.000	0.000	0.000
221	A	227	LEU	0	-0.002	-0.008	36.623	0.003	0.003	0.000	0.000	0.000	0.000
222	A	228	THR	0	-0.052	-0.029	39.895	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	229	SER	0	0.022	-0.004	40.813	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	230	PRO	0	-0.030	0.008	40.397	0.005	0.005	0.000	0.000	0.000	0.000
225	A	231	LEU	0	0.006	0.008	34.555	0.003	0.003	0.000	0.000	0.000	0.000
226	A	232	GLU	-1	-0.934	-0.964	39.337	0.071	0.071	0.000	0.000	0.000	0.000
227	A	233	LEU	0	-0.082	-0.037	34.208	0.006	0.006	0.000	0.000	0.000	0.000
228	A	234	LYS	1	0.945	0.975	36.092	-0.095	-0.095	0.000	0.000	0.000	0.000
229	A	235	ASN	0	0.052	0.006	36.177	0.003	0.003	0.000	0.000	0.000	0.000
230	A	236	ALA	0	0.016	-0.011	35.649	0.001	0.001	0.000	0.000	0.000	0.000
231	A	237	ASN	0	0.002	0.005	36.702	0.003	0.003	0.000	0.000	0.000	0.000
232	A	238	GLY	0	0.028	0.017	38.570	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	239	SER	0	-0.035	-0.010	39.828	0.001	0.001	0.000	0.000	0.000	0.000
234	A	240	LYS	1	0.923	0.975	40.723	-0.056	-0.056	0.000	0.000	0.000	0.000
235	A	241	TRP	0	0.013	-0.007	34.243	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	242	ILE	0	0.035	0.016	39.840	0.004	0.004	0.000	0.000	0.000	0.000
237	A	243	VAL	0	-0.016	0.018	36.502	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	244	LEU	0	0.019	-0.012	39.788	0.001	0.001	0.000	0.000	0.000	0.000
239	A	245	ARG	1	0.977	0.984	39.899	-0.066	-0.066	0.000	0.000	0.000	0.000
240	A	246	VAL	0	0.003	0.004	34.705	0.003	0.003	0.000	0.000	0.000	0.000
241	A	247	ASP	-1	-0.929	-0.966	35.287	0.080	0.080	0.000	0.000	0.000	0.000
242	A	248	ASP	-1	-0.794	-0.894	37.061	0.074	0.074	0.000	0.000	0.000	0.000
243	A	249	ILE	0	-0.103	-0.067	31.927	0.001	0.001	0.000	0.000	0.000	0.000
244	A	250	GLU	-1	-0.946	-0.986	31.325	0.112	0.112	0.000	0.000	0.000	0.000
245	A	251	PRO	0	0.034	0.031	30.475	0.008	0.008	0.000	0.000	0.000	0.000
246	A	252	ASP	-1	-0.843	-0.920	29.667	0.107	0.107	0.000	0.000	0.000	0.000
247	A	253	VAL	0	-0.050	-0.036	26.286	0.013	0.013	0.000	0.000	0.000	0.000
248	A	254	GLY	0	-0.006	0.002	23.411	-0.007	-0.007	0.000	0.000	0.000	0.000
249	A	255	LEU	0	-0.068	-0.049	18.447	0.014	0.014	0.000	0.000	0.000	0.000
250	A	256	LEU	0	0.032	0.037	22.834	0.000	0.000	0.000	0.000	0.000	0.000
251	A	257	LYS	1	0.926	0.961	23.013	-0.219	-0.219	0.000	0.000	0.000	0.000
252	A	258	TYR	0	-0.004	-0.013	22.546	-0.012	-0.012	0.000	0.000	0.000	0.000
253	A	259	VAL	0	0.005	0.003	24.439	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	260	ASN	0	0.007	0.000	28.064	0.005	0.005	0.000	0.000	0.000	0.000
255	A	261	GLY	0	0.027	0.014	29.182	-0.011	-0.011	0.000	0.000	0.000	0.000
256	A	262	THR	0	-0.023	-0.012	31.057	0.011	0.011	0.000	0.000	0.000	0.000
257	A	264	GLN	0	0.023	-0.002	33.985	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	265	ALA	0	0.051	0.027	32.056	0.003	0.003	0.000	0.000	0.000	0.000
259	A	266	THR	0	-0.001	0.012	32.052	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:6:ILE)