FMO DATABASE

FMODB ID: JQ519

Calculation Name: 1Q6H-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1Q6H

Chain ID: A

ChEMBL ID:

UniProt ID: P45523

Base Structure: X-ray

Registration Date: 2023-09-24

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	OptAll
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	210
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1965068.968249
FMO2-HF: Nuclear repulsion	1885923.34975
FMO2-HF: Total energy	-79145.618498
FMO2-MP2: Total energy	-79380.530601

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:15:ALA)

Summations of interaction energy for fragment #1(A:15: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.
0.378	1.854	0.017	-0.612	-0.881	0.002

Interaction energy analysis for fragmet #1(A:15:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.034 / 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	17	LYS	1	0.882	0.934	3.093	2.118	3.594	0.017	-0.612	-0.881	0.002
4	A	18	ASN	0	-0.013	-0.022	6.478	0.118	0.118	0.000	0.000	0.000	0.000
5	A	19	ASP	-1	-0.813	-0.893	8.827	0.543	0.543	0.000	0.000	0.000	0.000
6	A	20	ASP	-1	-0.804	-0.888	11.075	0.059	0.059	0.000	0.000	0.000	0.000
7	A	21	GLN	0	-0.023	0.003	6.556	-0.465	-0.465	0.000	0.000	0.000	0.000
8	A	22	LYS	1	0.942	0.970	6.669	-1.544	-1.544	0.000	0.000	0.000	0.000
9	A	23	SER	0	0.004	-0.031	7.775	-0.019	-0.019	0.000	0.000	0.000	0.000
10	A	24	ALA	0	0.005	0.016	11.107	-0.048	-0.048	0.000	0.000	0.000	0.000
11	A	25	TYR	0	-0.002	-0.006	7.460	-0.056	-0.056	0.000	0.000	0.000	0.000
12	A	26	ALA	0	-0.013	-0.009	9.545	-0.024	-0.024	0.000	0.000	0.000	0.000
13	A	27	LEU	0	0.016	0.016	11.039	-0.041	-0.041	0.000	0.000	0.000	0.000
14	A	28	GLY	0	0.049	0.020	13.168	-0.019	-0.019	0.000	0.000	0.000	0.000
15	A	29	ALA	0	-0.018	-0.014	10.993	-0.018	-0.018	0.000	0.000	0.000	0.000
16	A	30	SER	0	-0.042	-0.012	13.129	-0.011	-0.011	0.000	0.000	0.000	0.000
17	A	31	LEU	0	0.042	0.017	16.097	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	32	GLY	0	0.029	0.019	16.468	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	33	ARG	1	0.868	0.922	16.577	-0.080	-0.080	0.000	0.000	0.000	0.000
20	A	34	TYR	0	0.033	0.015	18.286	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	35	MET	0	0.044	0.038	20.849	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	36	GLU	-1	-0.819	-0.902	19.967	-0.025	-0.025	0.000	0.000	0.000	0.000
23	A	37	ASN	0	-0.009	-0.009	21.292	0.014	0.014	0.000	0.000	0.000	0.000
24	A	38	SER	0	0.038	0.007	24.003	0.001	0.001	0.000	0.000	0.000	0.000
25	A	39	LEU	0	-0.034	-0.017	24.820	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	40	LYS	1	0.859	0.925	23.253	0.014	0.014	0.000	0.000	0.000	0.000
27	A	41	GLU	-1	-0.819	-0.893	27.756	0.016	0.016	0.000	0.000	0.000	0.000
28	A	42	GLN	0	0.012	0.004	28.607	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	43	GLU	-1	-0.858	-0.917	28.361	-0.021	-0.021	0.000	0.000	0.000	0.000
30	A	44	LYS	1	0.751	0.851	29.802	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	45	LEU	0	-0.038	-0.015	34.046	0.002	0.002	0.000	0.000	0.000	0.000
32	A	46	GLY	0	-0.001	0.008	35.675	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	47	ILE	0	-0.096	-0.036	32.866	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	48	LYS	1	0.866	0.908	30.638	0.027	0.027	0.000	0.000	0.000	0.000
35	A	49	LEU	0	0.007	0.011	28.600	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	50	ASP	-1	-0.839	-0.916	27.832	-0.070	-0.070	0.000	0.000	0.000	0.000
37	A	51	LYS	1	0.904	0.924	22.307	0.052	0.052	0.000	0.000	0.000	0.000
38	A	52	ASP	-1	-0.870	-0.915	23.461	-0.112	-0.112	0.000	0.000	0.000	0.000
39	A	53	GLN	0	-0.019	-0.023	24.562	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	54	LEU	0	-0.047	-0.007	22.562	0.001	0.001	0.000	0.000	0.000	0.000
41	A	55	ILE	0	-0.024	-0.020	18.491	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	56	ALA	0	0.015	0.012	21.925	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	57	GLY	0	0.056	0.032	24.150	0.000	0.000	0.000	0.000	0.000	0.000
44	A	58	VAL	0	-0.040	-0.024	19.760	0.004	0.004	0.000	0.000	0.000	0.000
45	A	59	GLN	0	-0.041	-0.028	17.924	0.004	0.004	0.000	0.000	0.000	0.000
46	A	60	ASP	-1	-0.811	-0.892	21.747	-0.087	-0.087	0.000	0.000	0.000	0.000
47	A	61	ALA	0	-0.021	-0.012	24.775	0.003	0.003	0.000	0.000	0.000	0.000
48	A	62	PHE	0	-0.061	-0.029	17.492	0.002	0.002	0.000	0.000	0.000	0.000
49	A	63	ALA	0	-0.014	0.005	22.268	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	64	ASP	-1	-0.939	-0.965	23.976	-0.061	-0.061	0.000	0.000	0.000	0.000
51	A	65	LYS	1	0.850	0.910	25.983	0.091	0.091	0.000	0.000	0.000	0.000
52	A	66	SER	0	-0.016	-0.019	28.776	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	67	LYS	1	0.811	0.887	28.004	0.084	0.084	0.000	0.000	0.000	0.000
54	A	68	LEU	0	-0.024	0.007	32.065	0.003	0.003	0.000	0.000	0.000	0.000
55	A	69	SER	0	0.016	-0.019	32.774	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	70	ASP	-1	-0.858	-0.944	32.819	-0.027	-0.027	0.000	0.000	0.000	0.000
57	A	71	GLN	0	-0.009	0.000	34.662	0.001	0.001	0.000	0.000	0.000	0.000
58	A	72	GLU	-1	-0.811	-0.868	36.384	-0.032	-0.032	0.000	0.000	0.000	0.000
59	A	73	ILE	0	-0.025	0.007	30.445	0.001	0.001	0.000	0.000	0.000	0.000
60	A	74	GLU	-1	-0.876	-0.932	34.079	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	75	GLN	0	0.009	0.004	36.030	0.001	0.001	0.000	0.000	0.000	0.000
62	A	76	THR	0	-0.032	-0.032	34.322	0.001	0.001	0.000	0.000	0.000	0.000
63	A	77	LEU	0	-0.021	-0.015	30.845	0.001	0.001	0.000	0.000	0.000	0.000
64	A	78	GLN	0	-0.033	-0.021	34.998	0.003	0.003	0.000	0.000	0.000	0.000
65	A	79	ALA	0	-0.018	-0.006	38.535	0.002	0.002	0.000	0.000	0.000	0.000
66	A	80	PHE	0	-0.028	-0.018	31.950	0.000	0.000	0.000	0.000	0.000	0.000
67	A	81	GLU	-1	-0.834	-0.915	35.624	0.002	0.002	0.000	0.000	0.000	0.000
68	A	82	ALA	0	-0.015	0.004	37.337	0.002	0.002	0.000	0.000	0.000	0.000
69	A	83	ARG	1	0.968	0.987	36.287	0.021	0.021	0.000	0.000	0.000	0.000
70	A	84	VAL	0	0.000	0.004	34.297	0.001	0.001	0.000	0.000	0.000	0.000
71	A	85	LYS	1	0.870	0.921	37.503	0.000	0.000	0.000	0.000	0.000	0.000
72	A	86	SER	0	0.019	0.009	40.421	0.001	0.001	0.000	0.000	0.000	0.000
73	A	87	SER	0	-0.056	-0.044	38.630	0.000	0.000	0.000	0.000	0.000	0.000
74	A	88	ALA	0	0.002	0.004	38.862	0.001	0.001	0.000	0.000	0.000	0.000
75	A	89	GLN	0	-0.013	-0.005	40.340	0.002	0.002	0.000	0.000	0.000	0.000
76	A	90	ALA	0	0.000	-0.004	42.805	0.000	0.000	0.000	0.000	0.000	0.000
77	A	91	LYS	1	0.856	0.911	38.046	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	92	MET	0	0.004	0.006	42.474	0.001	0.001	0.000	0.000	0.000	0.000
79	A	93	GLU	-1	-0.801	-0.875	44.669	0.002	0.002	0.000	0.000	0.000	0.000
80	A	94	LYS	1	0.862	0.920	43.787	0.003	0.003	0.000	0.000	0.000	0.000
81	A	95	ASP	-1	-0.855	-0.910	42.051	0.004	0.004	0.000	0.000	0.000	0.000
82	A	96	ALA	0	0.008	0.005	45.559	0.001	0.001	0.000	0.000	0.000	0.000
83	A	97	ALA	0	0.002	0.007	48.950	0.000	0.000	0.000	0.000	0.000	0.000
84	A	98	ASP	-1	-0.821	-0.909	46.148	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	99	ASN	0	-0.033	-0.025	45.020	0.000	0.000	0.000	0.000	0.000	0.000
86	A	100	GLH	0	-0.013	-0.025	49.185	0.001	0.001	0.000	0.000	0.000	0.000
87	A	101	ALA	0	-0.053	-0.014	51.909	0.000	0.000	0.000	0.000	0.000	0.000
88	A	102	LYS	1	0.941	0.964	45.088	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	103	GLY	0	0.026	0.014	51.594	0.001	0.001	0.000	0.000	0.000	0.000
90	A	104	LYS	1	0.869	0.930	53.188	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	105	GLU	-1	-0.931	-0.961	52.952	0.002	0.002	0.000	0.000	0.000	0.000
92	A	106	TYR	0	0.013	-0.002	51.674	0.000	0.000	0.000	0.000	0.000	0.000
93	A	107	ARG	1	0.873	0.928	55.035	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	108	GLU	-1	-0.847	-0.923	57.980	0.004	0.004	0.000	0.000	0.000	0.000
95	A	109	LYS	1	0.877	0.937	56.113	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	110	PHE	0	0.076	0.025	57.465	0.000	0.000	0.000	0.000	0.000	0.000
97	A	111	ALA	0	0.007	-0.012	59.512	0.000	0.000	0.000	0.000	0.000	0.000
98	A	112	LYS	1	0.809	0.911	62.724	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	113	GLU	-1	-0.867	-0.905	59.291	0.007	0.007	0.000	0.000	0.000	0.000
100	A	114	LYS	1	0.971	0.966	63.639	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	115	GLY	0	-0.002	-0.010	64.692	0.000	0.000	0.000	0.000	0.000	0.000
102	A	116	VAL	0	-0.055	-0.002	61.614	0.001	0.001	0.000	0.000	0.000	0.000
103	A	117	LYS	1	0.922	0.968	64.401	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	118	THR	0	0.041	0.006	63.726	0.000	0.000	0.000	0.000	0.000	0.000
105	A	119	SER	0	-0.051	-0.033	65.146	0.000	0.000	0.000	0.000	0.000	0.000
106	A	120	SER	0	0.013	-0.010	66.798	0.000	0.000	0.000	0.000	0.000	0.000
107	A	121	THR	0	-0.066	-0.056	64.261	0.000	0.000	0.000	0.000	0.000	0.000
108	A	122	GLY	0	0.008	0.010	62.730	0.000	0.000	0.000	0.000	0.000	0.000
109	A	123	LEU	0	-0.033	-0.008	59.637	0.000	0.000	0.000	0.000	0.000	0.000
110	A	124	VAL	0	-0.011	0.009	59.517	0.000	0.000	0.000	0.000	0.000	0.000
111	A	125	TYR	0	-0.063	-0.048	60.008	0.001	0.001	0.000	0.000	0.000	0.000
112	A	126	GLN	0	0.019	0.002	60.299	0.000	0.000	0.000	0.000	0.000	0.000
113	A	127	VAL	0	-0.027	-0.004	61.816	0.001	0.001	0.000	0.000	0.000	0.000
114	A	128	VAL	0	-0.019	-0.004	59.830	0.000	0.000	0.000	0.000	0.000	0.000
115	A	129	GLU	-1	-0.848	-0.916	62.934	0.014	0.014	0.000	0.000	0.000	0.000
116	A	130	ALA	0	0.020	0.001	65.489	0.000	0.000	0.000	0.000	0.000	0.000
117	A	131	GLY	0	0.052	0.029	67.569	0.000	0.000	0.000	0.000	0.000	0.000
118	A	132	LYS	1	0.869	0.927	68.055	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	133	GLY	0	0.011	0.003	70.456	0.001	0.001	0.000	0.000	0.000	0.000
120	A	134	GLU	-1	-0.845	-0.915	71.548	0.011	0.011	0.000	0.000	0.000	0.000
121	A	135	ALA	0	-0.018	-0.007	69.793	0.000	0.000	0.000	0.000	0.000	0.000
122	A	136	PRO	0	0.009	0.000	65.465	0.000	0.000	0.000	0.000	0.000	0.000
123	A	137	LYS	1	0.824	0.913	68.026	-0.012	-0.012	0.000	0.000	0.000	0.000
124	A	138	ASP	-1	-0.794	-0.893	66.142	0.012	0.012	0.000	0.000	0.000	0.000
125	A	139	SER	0	0.020	0.005	65.479	0.000	0.000	0.000	0.000	0.000	0.000
126	A	140	ASP	-1	-0.875	-0.921	66.336	0.014	0.014	0.000	0.000	0.000	0.000
127	A	141	THR	0	-0.031	-0.023	61.238	0.000	0.000	0.000	0.000	0.000	0.000
128	A	142	VAL	0	-0.004	0.005	60.104	0.000	0.000	0.000	0.000	0.000	0.000
129	A	143	VAL	0	-0.040	-0.031	57.975	0.001	0.001	0.000	0.000	0.000	0.000
130	A	144	VAL	0	-0.010	-0.012	55.782	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	145	ASN	0	0.023	0.012	54.022	0.002	0.002	0.000	0.000	0.000	0.000
132	A	146	TYR	0	-0.069	-0.076	49.616	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	147	LYS	1	0.888	0.948	47.963	-0.017	-0.017	0.000	0.000	0.000	0.000
134	A	148	GLY	0	0.012	0.013	48.456	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	149	THR	0	-0.025	-0.014	46.005	0.001	0.001	0.000	0.000	0.000	0.000
136	A	150	LEU	0	0.017	0.004	43.433	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	151	ILE	0	-0.020	-0.022	47.234	0.000	0.000	0.000	0.000	0.000	0.000
138	A	152	ASP	-1	-0.876	-0.930	42.987	0.012	0.012	0.000	0.000	0.000	0.000
139	A	153	GLY	0	0.003	0.009	45.338	0.000	0.000	0.000	0.000	0.000	0.000
140	A	154	LYS	1	0.856	0.924	38.932	-0.024	-0.024	0.000	0.000	0.000	0.000
141	A	155	GLU	-1	-0.838	-0.923	42.848	0.025	0.025	0.000	0.000	0.000	0.000
142	A	156	PHE	0	-0.050	-0.043	42.153	0.001	0.001	0.000	0.000	0.000	0.000
143	A	157	ASP	-1	-0.771	-0.837	43.715	0.028	0.028	0.000	0.000	0.000	0.000
144	A	158	ASN	0	-0.019	-0.027	45.322	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	159	SER	0	0.028	0.039	46.816	0.001	0.001	0.000	0.000	0.000	0.000
146	A	160	TYR	0	-0.019	-0.035	48.319	0.001	0.001	0.000	0.000	0.000	0.000
147	A	161	THR	0	-0.097	-0.052	43.193	0.002	0.002	0.000	0.000	0.000	0.000
148	A	162	ARG	1	0.850	0.904	44.392	-0.028	-0.028	0.000	0.000	0.000	0.000
149	A	163	GLY	0	-0.015	0.007	46.488	0.001	0.001	0.000	0.000	0.000	0.000
150	A	164	GLU	-1	-0.977	-0.982	48.969	0.030	0.030	0.000	0.000	0.000	0.000
151	A	165	PRO	0	-0.038	-0.012	51.489	0.000	0.000	0.000	0.000	0.000	0.000
152	A	166	LEU	0	0.015	0.012	51.289	0.000	0.000	0.000	0.000	0.000	0.000
153	A	167	SER	0	0.015	-0.011	54.173	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	168	PHE	0	-0.026	-0.015	55.495	0.001	0.001	0.000	0.000	0.000	0.000
155	A	169	ARG	1	0.885	0.930	58.594	-0.017	-0.017	0.000	0.000	0.000	0.000
156	A	170	LEU	0	-0.012	0.014	60.616	0.000	0.000	0.000	0.000	0.000	0.000
157	A	171	ASP	-1	-0.826	-0.906	61.739	0.014	0.014	0.000	0.000	0.000	0.000
158	A	172	GLY	0	-0.031	-0.005	59.226	0.000	0.000	0.000	0.000	0.000	0.000
159	A	173	VAL	0	-0.043	-0.018	55.666	0.001	0.001	0.000	0.000	0.000	0.000
160	A	174	ILE	0	-0.014	0.013	53.152	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	175	PRO	0	0.083	0.023	56.688	0.000	0.000	0.000	0.000	0.000	0.000
162	A	176	GLY	0	0.034	0.014	58.521	0.000	0.000	0.000	0.000	0.000	0.000
163	A	177	TRP	0	-0.011	-0.020	53.885	0.000	0.000	0.000	0.000	0.000	0.000
164	A	178	THR	0	-0.029	-0.019	59.014	0.000	0.000	0.000	0.000	0.000	0.000
165	A	179	GLU	-1	-0.780	-0.852	62.012	0.009	0.009	0.000	0.000	0.000	0.000
166	A	180	GLY	0	0.031	0.007	61.604	0.000	0.000	0.000	0.000	0.000	0.000
167	A	181	LEU	0	0.014	0.000	59.848	0.000	0.000	0.000	0.000	0.000	0.000
168	A	182	LYS	1	0.809	0.906	63.457	-0.011	-0.011	0.000	0.000	0.000	0.000
169	A	183	ASN	0	-0.040	-0.015	65.219	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	184	ILE	0	-0.052	0.000	62.421	0.000	0.000	0.000	0.000	0.000	0.000
171	A	185	LYS	1	0.854	0.926	67.026	-0.011	-0.011	0.000	0.000	0.000	0.000
172	A	186	LYS	1	0.912	0.946	65.453	-0.016	-0.016	0.000	0.000	0.000	0.000
173	A	187	GLY	0	-0.005	0.000	64.069	0.000	0.000	0.000	0.000	0.000	0.000
174	A	188	GLY	0	0.018	0.011	63.766	0.000	0.000	0.000	0.000	0.000	0.000
175	A	189	LYS	1	0.805	0.897	59.280	-0.015	-0.015	0.000	0.000	0.000	0.000
176	A	190	ILE	0	-0.025	-0.014	59.911	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	191	LYS	1	0.940	1.000	54.745	-0.010	-0.010	0.000	0.000	0.000	0.000
178	A	192	LEU	0	-0.025	-0.015	56.837	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	193	VAL	0	-0.029	-0.019	54.930	0.001	0.001	0.000	0.000	0.000	0.000
180	A	194	ILE	0	0.022	0.017	54.852	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	195	PRO	0	0.015	0.012	54.785	0.000	0.000	0.000	0.000	0.000	0.000
182	A	196	PRO	0	0.000	0.019	52.151	0.001	0.001	0.000	0.000	0.000	0.000
183	A	197	GLU	-1	-0.781	-0.882	54.092	0.007	0.007	0.000	0.000	0.000	0.000
184	A	198	LEU	0	-0.037	-0.010	57.090	0.000	0.000	0.000	0.000	0.000	0.000
185	A	199	ALA	0	-0.003	-0.013	52.760	0.001	0.001	0.000	0.000	0.000	0.000
186	A	200	TYR	0	0.046	0.016	49.812	0.000	0.000	0.000	0.000	0.000	0.000
187	A	201	GLY	0	-0.009	0.006	51.203	0.000	0.000	0.000	0.000	0.000	0.000
188	A	202	LYS	1	0.851	0.885	50.242	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	203	ALA	0	-0.006	0.008	48.158	0.000	0.000	0.000	0.000	0.000	0.000
190	A	204	GLY	0	0.006	0.013	46.504	0.000	0.000	0.000	0.000	0.000	0.000
191	A	205	VAL	0	-0.002	-0.012	45.572	0.000	0.000	0.000	0.000	0.000	0.000
192	A	206	PRO	0	0.006	-0.009	40.422	0.000	0.000	0.000	0.000	0.000	0.000
193	A	207	GLY	0	0.003	0.013	40.503	0.001	0.001	0.000	0.000	0.000	0.000
194	A	208	ILE	0	-0.054	-0.025	41.474	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	209	PRO	0	0.034	0.016	41.947	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	210	PRO	0	0.058	0.051	44.202	0.000	0.000	0.000	0.000	0.000	0.000
197	A	211	ASN	0	-0.045	-0.048	47.193	0.000	0.000	0.000	0.000	0.000	0.000
198	A	212	SER	0	-0.012	-0.016	46.779	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	213	THR	0	-0.018	-0.005	49.213	0.000	0.000	0.000	0.000	0.000	0.000
200	A	214	LEU	0	-0.044	-0.017	48.826	0.000	0.000	0.000	0.000	0.000	0.000
201	A	215	VAL	0	-0.002	0.009	50.834	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	216	PHE	0	0.022	0.014	50.957	0.001	0.001	0.000	0.000	0.000	0.000
203	A	217	ASP	-1	-0.841	-0.908	52.451	0.015	0.015	0.000	0.000	0.000	0.000
204	A	218	VAL	0	-0.020	-0.018	53.948	0.001	0.001	0.000	0.000	0.000	0.000
205	A	219	GLU	-1	-0.791	-0.887	56.197	0.019	0.019	0.000	0.000	0.000	0.000
206	A	220	LEU	0	-0.010	-0.003	58.669	0.001	0.001	0.000	0.000	0.000	0.000
207	A	221	LEU	0	0.016	0.010	57.114	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	222	ASP	-1	-0.810	-0.904	61.538	0.017	0.017	0.000	0.000	0.000	0.000
209	A	223	VAL	0	0.007	0.004	63.465	0.000	0.000	0.000	0.000	0.000	0.000
210	A	224	LYS	1	0.882	0.954	62.115	-0.019	-0.019	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:15:ALA)