FMO DATABASE

FMODB ID: 17Z1Z

Calculation Name: 2HLC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HLC

Chain ID: A

ChEMBL ID:

UniProt ID: P08897

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	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	227
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2866409.909884
FMO2-HF: Nuclear repulsion	2777417.23068
FMO2-HF: Total energy	-88992.679205
FMO2-MP2: Total energy	-89251.45296

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:16:ILE)

Summations of interaction energy for fragment #1(A:16: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.
-34.936	-17.251	24.887	-13.851	-28.726	-0.103

Interaction energy analysis for fragmet #1(A:16:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.049 / q_NPA : -0.028

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	18	ASN	0	-0.069	-0.057	2.819	-1.093	1.079	0.453	-1.117	-1.507	-0.006
4	A	19	GLY	0	0.018	0.012	2.681	-0.996	0.124	0.907	-0.708	-1.319	-0.002
5	A	20	TYR	0	-0.083	-0.033	3.099	0.215	-0.444	0.127	0.809	-0.278	0.000
6	A	21	GLU	-1	-0.819	-0.888	5.805	1.230	1.230	0.000	0.000	0.000	0.000
7	A	22	ALA	0	-0.027	-0.019	7.340	-0.221	-0.221	0.000	0.000	0.000	0.000
8	A	23	TYR	0	-0.017	-0.007	8.852	-0.012	-0.012	0.000	0.000	0.000	0.000
9	A	24	THR	0	0.005	-0.013	12.209	0.013	0.013	0.000	0.000	0.000	0.000
10	A	25	GLY	0	0.099	0.050	13.858	-0.022	-0.022	0.000	0.000	0.000	0.000
11	A	26	LEU	0	-0.108	-0.028	9.607	-0.020	-0.020	0.000	0.000	0.000	0.000
12	A	27	PHE	0	0.009	-0.008	7.246	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	28	PRO	0	0.017	0.017	11.427	-0.018	-0.018	0.000	0.000	0.000	0.000
14	A	29	TYR	0	0.057	0.037	9.219	-0.030	-0.030	0.000	0.000	0.000	0.000
15	A	30	GLN	0	-0.037	-0.009	6.449	0.020	0.020	0.000	0.000	0.000	0.000
16	A	31	ALA	0	0.006	0.001	10.264	0.012	0.012	0.000	0.000	0.000	0.000
17	A	32	GLY	0	0.035	0.019	9.630	-0.054	-0.054	0.000	0.000	0.000	0.000
18	A	33	LEU	0	-0.064	-0.033	11.210	0.050	0.050	0.000	0.000	0.000	0.000
19	A	34	ASP	-1	-0.704	-0.822	13.207	-0.126	-0.126	0.000	0.000	0.000	0.000
20	A	35	ILE	0	-0.011	0.000	13.786	0.034	0.034	0.000	0.000	0.000	0.000
21	A	36	THR	0	-0.020	-0.010	17.217	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	37	LEU	0	0.013	0.010	18.011	0.010	0.010	0.000	0.000	0.000	0.000
23	A	37	GLN	0	-0.024	-0.028	21.426	0.017	0.017	0.000	0.000	0.000	0.000
24	A	37	ASP	-1	-0.868	-0.906	22.371	-0.154	-0.154	0.000	0.000	0.000	0.000
25	A	37	GLN	0	-0.054	-0.041	23.937	0.006	0.006	0.000	0.000	0.000	0.000
26	A	38	ARG	1	0.846	0.915	18.751	0.211	0.211	0.000	0.000	0.000	0.000
27	A	39	ARG	1	0.838	0.889	16.330	0.064	0.064	0.000	0.000	0.000	0.000
28	A	40	VAL	0	-0.008	-0.010	13.082	-0.025	-0.025	0.000	0.000	0.000	0.000
29	A	41	TRP	0	0.004	0.015	7.880	0.144	0.144	0.000	0.000	0.000	0.000
30	A	42	CYS	0	-0.072	-0.011	9.270	-0.188	-0.188	0.000	0.000	0.000	0.000
31	A	43	GLY	0	0.070	0.038	7.231	0.085	0.085	0.000	0.000	0.000	0.000
32	A	44	GLY	0	0.019	0.000	8.239	0.017	0.017	0.000	0.000	0.000	0.000
33	A	45	SER	0	-0.012	0.001	9.878	0.052	0.052	0.000	0.000	0.000	0.000
34	A	46	LEU	0	-0.005	0.007	12.115	-0.018	-0.018	0.000	0.000	0.000	0.000
35	A	47	ILE	0	-0.033	-0.017	15.449	0.013	0.013	0.000	0.000	0.000	0.000
36	A	48	ASP	-1	-0.768	-0.897	17.957	0.018	0.018	0.000	0.000	0.000	0.000
37	A	49	ASN	0	-0.051	-0.013	20.478	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	50	LYS	1	0.783	0.900	22.579	-0.016	-0.016	0.000	0.000	0.000	0.000
39	A	51	TRP	0	-0.004	-0.005	20.178	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	52	ILE	0	0.032	0.024	14.022	0.011	0.011	0.000	0.000	0.000	0.000
41	A	53	LEU	0	-0.024	-0.010	14.413	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	54	THR	0	0.019	-0.007	11.409	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	55	ALA	0	0.050	0.031	11.768	0.026	0.026	0.000	0.000	0.000	0.000
44	A	56	ALA	0	-0.023	-0.008	13.580	0.002	0.002	0.000	0.000	0.000	0.000
45	A	57	HIS	0	-0.046	-0.036	11.210	-0.072	-0.072	0.000	0.000	0.000	0.000
46	A	59	VAL	0	-0.016	-0.034	14.828	0.022	0.022	0.000	0.000	0.000	0.000
47	A	59	HIS	0	-0.050	-0.019	18.151	0.037	0.037	0.000	0.000	0.000	0.000
48	A	60	ASP	-1	-0.857	-0.923	20.011	-0.182	-0.182	0.000	0.000	0.000	0.000
49	A	61	ALA	0	-0.009	-0.008	19.587	0.001	0.001	0.000	0.000	0.000	0.000
50	A	62	VAL	0	-0.065	-0.020	21.638	0.013	0.013	0.000	0.000	0.000	0.000
51	A	63	SER	0	-0.038	-0.026	22.513	0.013	0.013	0.000	0.000	0.000	0.000
52	A	64	VAL	0	0.004	-0.006	16.376	-0.015	-0.015	0.000	0.000	0.000	0.000
53	A	65	VAL	0	-0.018	0.005	18.625	0.016	0.016	0.000	0.000	0.000	0.000
54	A	66	VAL	0	-0.005	-0.008	15.561	-0.019	-0.019	0.000	0.000	0.000	0.000
55	A	67	TYR	0	-0.057	-0.025	13.899	0.020	0.020	0.000	0.000	0.000	0.000
56	A	68	LEU	0	0.043	0.004	13.939	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	69	GLY	0	0.082	0.032	14.737	0.000	0.000	0.000	0.000	0.000	0.000
58	A	70	SER	0	-0.058	-0.035	14.345	0.016	0.016	0.000	0.000	0.000	0.000
59	A	71	ALA	0	0.014	0.007	10.226	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	72	VAL	0	-0.006	0.011	10.019	0.140	0.140	0.000	0.000	0.000	0.000
61	A	73	GLN	0	0.021	0.003	8.488	0.031	0.031	0.000	0.000	0.000	0.000
62	A	74	TYR	0	-0.091	-0.047	11.275	-0.030	-0.030	0.000	0.000	0.000	0.000
63	A	75	GLU	-1	-0.878	-0.923	14.213	0.200	0.200	0.000	0.000	0.000	0.000
64	A	76	GLY	0	-0.016	-0.038	15.059	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	80	GLU	-1	-0.860	-0.873	17.301	0.118	0.118	0.000	0.000	0.000	0.000
66	A	81	ALA	0	-0.020	-0.012	19.058	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	82	VAL	0	0.003	0.003	18.132	0.003	0.003	0.000	0.000	0.000	0.000
68	A	83	VAL	0	-0.036	-0.010	19.895	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	84	ASN	0	0.010	0.001	20.405	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	85	SER	0	0.010	0.002	20.434	0.001	0.001	0.000	0.000	0.000	0.000
71	A	86	GLU	-1	-0.872	-0.917	22.143	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	87	ARG	1	0.908	0.946	23.945	0.041	0.041	0.000	0.000	0.000	0.000
73	A	88	ILE	0	0.053	0.037	20.044	0.001	0.001	0.000	0.000	0.000	0.000
74	A	89	ILE	0	-0.075	-0.041	21.336	0.006	0.006	0.000	0.000	0.000	0.000
75	A	90	SER	0	0.096	0.046	20.148	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	91	HIS	0	0.011	0.009	20.502	0.010	0.010	0.000	0.000	0.000	0.000
77	A	92	SER	0	-0.025	-0.020	22.407	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	93	MET	0	-0.030	-0.016	24.918	0.002	0.002	0.000	0.000	0.000	0.000
79	A	94	PHE	0	0.025	0.024	17.981	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	95	ASN	0	-0.030	-0.008	21.612	0.002	0.002	0.000	0.000	0.000	0.000
81	A	96	PRO	0	0.014	-0.001	19.812	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	97	ASP	-1	-0.910	-0.936	19.820	-0.163	-0.163	0.000	0.000	0.000	0.000
83	A	98	THR	0	-0.045	-0.056	20.609	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	99	TYR	0	-0.025	0.003	13.605	0.004	0.004	0.000	0.000	0.000	0.000
85	A	100	LEU	0	0.040	0.035	17.844	0.009	0.009	0.000	0.000	0.000	0.000
86	A	101	ASN	0	-0.031	-0.028	20.146	0.004	0.004	0.000	0.000	0.000	0.000
87	A	102	ASP	-1	-0.670	-0.785	14.041	-0.263	-0.263	0.000	0.000	0.000	0.000
88	A	103	VAL	0	-0.054	-0.006	15.245	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	104	ALA	0	0.006	-0.008	16.192	0.005	0.005	0.000	0.000	0.000	0.000
90	A	105	LEU	0	-0.028	-0.002	16.700	0.005	0.005	0.000	0.000	0.000	0.000
91	A	106	ILE	0	0.000	-0.002	16.530	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	107	LYS	1	0.779	0.887	19.407	0.020	0.020	0.000	0.000	0.000	0.000
93	A	108	ILE	0	0.018	0.003	18.928	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	109	PRO	0	0.044	0.013	22.612	0.003	0.003	0.000	0.000	0.000	0.000
95	A	111	HIS	0	-0.064	-0.060	23.755	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	112	VAL	0	0.010	0.016	20.573	0.002	0.002	0.000	0.000	0.000	0.000
97	A	113	GLU	-1	-0.884	-0.933	23.100	0.045	0.045	0.000	0.000	0.000	0.000
98	A	114	TYR	0	-0.004	-0.006	20.503	0.003	0.003	0.000	0.000	0.000	0.000
99	A	115	THR	0	-0.030	-0.047	20.868	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	116	ASP	-1	-0.923	-0.956	20.908	0.118	0.118	0.000	0.000	0.000	0.000
101	A	117	ASN	0	-0.083	-0.057	16.940	0.036	0.036	0.000	0.000	0.000	0.000
102	A	118	ILE	0	-0.023	-0.002	16.308	0.008	0.008	0.000	0.000	0.000	0.000
103	A	119	GLN	0	-0.015	-0.029	16.905	-0.019	-0.019	0.000	0.000	0.000	0.000
104	A	120	PRO	0	-0.013	0.013	16.433	0.003	0.003	0.000	0.000	0.000	0.000
105	A	121	ILE	0	-0.014	-0.007	12.758	0.012	0.012	0.000	0.000	0.000	0.000
106	A	122	ARG	1	0.750	0.847	15.612	-0.087	-0.087	0.000	0.000	0.000	0.000
107	A	123	LEU	0	0.045	0.011	16.729	0.004	0.004	0.000	0.000	0.000	0.000
108	A	124	PRO	0	0.004	0.000	17.995	0.003	0.003	0.000	0.000	0.000	0.000
109	A	125	SER	0	-0.017	-0.016	20.847	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	125	GLY	0	0.039	0.008	24.677	0.004	0.004	0.000	0.000	0.000	0.000
111	A	125	GLU	-1	-0.839	-0.923	26.538	0.013	0.013	0.000	0.000	0.000	0.000
112	A	126	GLU	-1	-0.802	-0.851	21.384	0.058	0.058	0.000	0.000	0.000	0.000
113	A	127	LEU	0	-0.023	-0.019	21.910	0.000	0.000	0.000	0.000	0.000	0.000
114	A	128	ASN	0	-0.023	-0.028	23.701	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	129	ASN	0	-0.064	-0.013	21.427	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	130	LYS	1	0.896	0.927	20.484	0.008	0.008	0.000	0.000	0.000	0.000
117	A	131	PHE	0	0.012	-0.002	16.615	0.001	0.001	0.000	0.000	0.000	0.000
118	A	132	GLU	-1	-0.780	-0.878	16.969	0.007	0.007	0.000	0.000	0.000	0.000
119	A	133	ASN	0	-0.042	-0.032	17.188	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	134	ILE	0	-0.026	0.009	15.502	0.006	0.006	0.000	0.000	0.000	0.000
121	A	135	TRP	0	0.003	-0.004	9.839	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	136	ALA	0	-0.006	0.003	10.385	-0.017	-0.017	0.000	0.000	0.000	0.000
123	A	137	THR	0	-0.008	-0.010	6.880	0.060	0.060	0.000	0.000	0.000	0.000
124	A	138	VAL	0	-0.014	0.000	2.733	-1.056	-0.229	0.329	-0.223	-0.934	0.002
125	A	139	SER	0	-0.022	-0.029	2.758	-0.738	0.482	0.648	-0.611	-1.257	-0.002
126	A	140	GLY	0	-0.016	-0.007	2.918	-1.438	-0.814	0.697	0.013	-1.335	-0.004
127	A	141	TRP	0	-0.033	-0.025	3.520	0.511	1.102	0.043	-0.072	-0.562	-0.001
128	A	142	GLY	0	-0.014	0.004	3.024	0.415	0.844	0.026	-0.144	-0.312	0.000
129	A	143	GLN	0	-0.022	-0.029	3.283	1.319	2.383	0.151	-0.530	-0.685	-0.003
130	A	144	SER	0	0.077	0.048	2.026	-9.451	-9.107	6.297	-3.301	-3.340	-0.016
131	A	145	ASN	0	-0.063	-0.048	3.622	-0.587	-0.279	0.019	-0.087	-0.240	0.000
132	A	146	THR	0	-0.027	-0.019	6.694	0.057	0.057	0.000	0.000	0.000	0.000
133	A	147	ASP	-1	-0.922	-0.956	7.619	0.472	0.472	0.000	0.000	0.000	0.000
134	A	152	THR	0	-0.056	-0.045	7.128	-0.095	-0.095	0.000	0.000	0.000	0.000
135	A	153	VAL	0	0.016	0.008	8.723	0.029	0.029	0.000	0.000	0.000	0.000
136	A	154	ILE	0	-0.044	-0.014	8.739	-0.180	-0.180	0.000	0.000	0.000	0.000
137	A	155	LEU	0	-0.063	-0.018	5.175	0.457	0.457	0.000	0.000	0.000	0.000
138	A	156	GLN	0	0.081	0.045	2.138	-2.001	-1.279	2.667	-1.096	-2.294	0.001
139	A	157	TYR	0	-0.027	-0.035	2.587	-2.729	-1.218	1.399	-0.844	-2.066	-0.009
140	A	158	THR	0	0.008	0.008	2.374	-0.832	-0.460	2.649	-0.304	-2.716	-0.001
141	A	159	TYR	0	-0.013	-0.005	3.697	-0.270	-0.173	0.006	0.061	-0.164	0.000
142	A	160	ASN	0	-0.044	-0.046	5.577	0.144	0.144	0.000	0.000	0.000	0.000
143	A	161	LEU	0	-0.018	0.007	8.615	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	162	VAL	0	0.035	0.017	12.402	-0.029	-0.029	0.000	0.000	0.000	0.000
145	A	163	ILE	0	-0.057	-0.029	13.639	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	164	ASP	-1	-0.828	-0.913	16.363	-0.025	-0.025	0.000	0.000	0.000	0.000
147	A	165	ASN	0	0.021	-0.007	19.154	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	166	ASP	-1	-0.924	-0.953	20.226	-0.049	-0.049	0.000	0.000	0.000	0.000
149	A	167	ARG	1	0.835	0.909	16.464	0.010	0.010	0.000	0.000	0.000	0.000
150	A	168	CYS	0	-0.015	-0.021	12.658	-0.045	-0.045	0.000	0.000	0.000	0.000
151	A	169	ALA	0	0.023	0.005	18.355	-0.019	-0.019	0.000	0.000	0.000	0.000
152	A	170	GLN	0	-0.097	-0.049	21.195	0.001	0.001	0.000	0.000	0.000	0.000
153	A	170	GLU	-1	-0.860	-0.898	17.217	-0.136	-0.136	0.000	0.000	0.000	0.000
154	A	171	TYR	0	-0.028	-0.031	13.021	-0.042	-0.042	0.000	0.000	0.000	0.000
155	A	172	PRO	0	-0.009	-0.004	19.901	0.015	0.015	0.000	0.000	0.000	0.000
156	A	173	PRO	0	0.017	-0.010	22.419	0.001	0.001	0.000	0.000	0.000	0.000
157	A	174	GLY	0	-0.015	-0.001	24.345	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	175	ILE	0	-0.006	0.006	17.822	0.000	0.000	0.000	0.000	0.000	0.000
159	A	176	ILE	0	-0.054	-0.009	16.936	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	177	VAL	0	0.020	0.008	20.103	0.009	0.009	0.000	0.000	0.000	0.000
161	A	178	GLU	-1	-0.895	-0.960	20.786	-0.054	-0.054	0.000	0.000	0.000	0.000
162	A	179	SER	0	-0.049	-0.030	20.377	0.007	0.007	0.000	0.000	0.000	0.000
163	A	180	THR	0	0.031	0.025	15.679	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	181	ILE	0	-0.036	-0.005	12.898	0.018	0.018	0.000	0.000	0.000	0.000
165	A	183	GLY	0	0.032	0.024	9.978	0.039	0.039	0.000	0.000	0.000	0.000
166	A	184	ASP	-1	-0.825	-0.907	10.480	-0.101	-0.101	0.000	0.000	0.000	0.000
167	A	185	THR	0	0.008	0.005	7.466	0.077	0.077	0.000	0.000	0.000	0.000
168	A	186	SER	0	-0.046	-0.034	9.415	-0.046	-0.046	0.000	0.000	0.000	0.000
169	A	186	ASP	-1	-0.891	-0.936	10.006	0.081	0.081	0.000	0.000	0.000	0.000
170	A	187	GLY	0	0.014	0.007	8.968	0.034	0.034	0.000	0.000	0.000	0.000
171	A	188	LYS	1	0.816	0.922	4.750	-0.377	-0.314	-0.001	-0.007	-0.055	0.000
172	A	189	SER	0	0.031	-0.009	3.795	0.081	0.420	0.001	-0.073	-0.268	0.000
173	A	190	PRO	0	-0.014	0.012	2.110	-3.621	-0.983	3.041	-2.577	-3.103	-0.009
174	A	191	CYS	0	-0.044	0.005	3.136	0.917	0.757	0.034	0.836	-0.709	0.000
175	A	192	PHE	0	0.035	-0.011	4.792	-0.088	0.030	-0.001	-0.003	-0.114	0.000
176	A	193	GLY	0	0.033	0.022	5.822	-0.255	-0.255	0.000	0.000	0.000	0.000
177	A	194	ASP	-1	-0.749	-0.883	2.259	-14.969	-11.134	5.397	-3.867	-5.366	-0.053
178	A	195	SER	0	-0.033	-0.033	4.955	0.502	0.551	-0.001	-0.004	-0.044	0.000
179	A	196	GLY	0	0.009	-0.010	8.183	0.030	0.030	0.000	0.000	0.000	0.000
180	A	197	GLY	0	-0.004	0.008	5.496	0.086	0.086	0.000	0.000	0.000	0.000
181	A	198	PRO	0	-0.025	-0.002	5.799	0.052	0.052	0.000	0.000	0.000	0.000
182	A	199	PHE	0	0.035	0.009	6.399	0.105	0.105	0.000	0.000	0.000	0.000
183	A	200	VAL	0	0.017	0.001	8.729	-0.069	-0.069	0.000	0.000	0.000	0.000
184	A	201	LEU	0	0.015	0.017	10.944	0.036	0.036	0.000	0.000	0.000	0.000
185	A	202	SER	0	0.048	0.007	12.012	-0.015	-0.015	0.000	0.000	0.000	0.000
186	A	203	ASP	-1	-0.895	-0.939	14.039	0.152	0.152	0.000	0.000	0.000	0.000
187	A	206	LYS	1	0.781	0.884	17.053	-0.091	-0.091	0.000	0.000	0.000	0.000
188	A	207	ASN	0	0.016	-0.003	15.728	0.001	0.001	0.000	0.000	0.000	0.000
189	A	208	LEU	0	-0.044	-0.006	15.682	-0.014	-0.014	0.000	0.000	0.000	0.000
190	A	209	LEU	0	0.023	0.022	10.945	0.019	0.019	0.000	0.000	0.000	0.000
191	A	210	ILE	0	-0.044	-0.031	12.470	-0.020	-0.020	0.000	0.000	0.000	0.000
192	A	211	GLY	0	-0.015	-0.018	12.067	-0.022	-0.022	0.000	0.000	0.000	0.000
193	A	212	VAL	0	-0.013	0.004	9.825	0.030	0.030	0.000	0.000	0.000	0.000
194	A	213	VAL	0	-0.019	-0.003	4.795	-0.048	0.013	-0.001	-0.002	-0.058	0.000
195	A	214	SER	0	-0.059	-0.044	8.255	-0.062	-0.062	0.000	0.000	0.000	0.000
196	A	215	PHE	0	0.033	0.001	10.851	-0.049	-0.049	0.000	0.000	0.000	0.000
197	A	216	VAL	0	0.047	0.018	7.477	0.030	0.030	0.000	0.000	0.000	0.000
198	A	217	SER	0	0.050	0.033	10.621	0.049	0.049	0.000	0.000	0.000	0.000
199	A	217	GLY	0	0.028	0.009	12.709	-0.066	-0.066	0.000	0.000	0.000	0.000
200	A	218	ALA	0	-0.075	-0.033	15.048	0.002	0.002	0.000	0.000	0.000	0.000
201	A	219	GLY	0	0.027	0.014	11.246	0.003	0.003	0.000	0.000	0.000	0.000
202	A	221	GLU	-1	-0.822	-0.900	7.551	-0.771	-0.771	0.000	0.000	0.000	0.000
203	A	222	SER	0	-0.095	-0.057	9.931	0.141	0.141	0.000	0.000	0.000	0.000
204	A	223	GLY	0	-0.004	0.002	11.615	0.057	0.057	0.000	0.000	0.000	0.000
205	A	224	LYS	1	0.767	0.872	12.569	0.232	0.232	0.000	0.000	0.000	0.000
206	A	225	PRO	0	0.030	0.017	11.350	-0.044	-0.044	0.000	0.000	0.000	0.000
207	A	226	VAL	0	0.005	0.033	6.755	-0.049	-0.049	0.000	0.000	0.000	0.000
208	A	227	GLY	0	0.038	0.018	9.973	0.086	0.086	0.000	0.000	0.000	0.000
209	A	228	PHE	0	-0.021	-0.020	6.714	-0.063	-0.063	0.000	0.000	0.000	0.000
210	A	229	SER	0	0.004	-0.014	11.863	0.013	0.013	0.000	0.000	0.000	0.000
211	A	230	ARG	1	0.804	0.889	14.280	0.035	0.035	0.000	0.000	0.000	0.000
212	A	231	VAL	0	0.026	0.007	14.430	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	232	THR	0	-0.002	-0.003	17.105	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	233	SER	0	0.002	0.004	20.302	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	234	TYR	0	0.005	-0.008	18.313	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	235	MET	0	0.045	0.045	20.724	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	236	ASP	-1	-0.857	-0.921	22.366	-0.009	-0.009	0.000	0.000	0.000	0.000
218	A	237	TRP	0	-0.024	0.002	19.422	0.001	0.001	0.000	0.000	0.000	0.000
219	A	238	ILE	0	0.061	0.026	18.153	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	239	GLN	0	-0.038	-0.010	22.307	0.005	0.005	0.000	0.000	0.000	0.000
221	A	240	GLN	0	-0.030	-0.026	25.435	0.004	0.004	0.000	0.000	0.000	0.000
222	A	241	ASN	0	-0.071	-0.041	24.045	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	242	THR	0	-0.019	-0.023	21.946	0.001	0.001	0.000	0.000	0.000	0.000
224	A	243	GLY	0	-0.043	-0.012	25.125	0.003	0.003	0.000	0.000	0.000	0.000
225	A	244	ILE	0	-0.031	-0.003	23.884	0.003	0.003	0.000	0.000	0.000	0.000
226	A	245	LYS	1	0.819	0.906	26.024	0.004	0.004	0.000	0.000	0.000	0.000
227	A	246	PHE	0	0.026	0.008	21.774	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:16:ILE)