FMO DATABASE

FMODB ID: 43MJN

Calculation Name: 1HYQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1HYQ

Chain ID: A

ChEMBL ID:

UniProt ID: O29562

Base Structure: X-ray

Registration Date: 2023-06-21

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	232
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2619745.662216
FMO2-HF: Nuclear repulsion	2536231.077977
FMO2-HF: Total energy	-83514.584239
FMO2-MP2: Total energy	-83761.562122

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:VAL)

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

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.
-21.308	-18.003	15.86	-8.488	-10.677	-0.081

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / 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	THR	0	0.039	0.004	3.870	0.077	1.827	-0.012	-0.797	-0.941	0.002
4	A	5	ILE	0	-0.038	-0.018	6.359	-0.590	-0.590	0.000	0.000	0.000	0.000
5	A	6	THR	0	0.003	-0.013	9.638	0.004	0.004	0.000	0.000	0.000	0.000
6	A	7	VAL	0	-0.036	-0.010	12.787	-0.069	-0.069	0.000	0.000	0.000	0.000
7	A	8	ALA	0	0.026	0.009	15.567	-0.007	-0.007	0.000	0.000	0.000	0.000
8	A	9	SER	0	0.016	0.004	19.035	-0.015	-0.015	0.000	0.000	0.000	0.000
9	A	10	GLY	0	0.007	0.018	22.721	0.006	0.006	0.000	0.000	0.000	0.000
10	A	11	LYS	1	0.805	0.877	26.054	-0.074	-0.074	0.000	0.000	0.000	0.000
11	A	12	GLY	0	0.078	0.027	26.292	0.005	0.005	0.000	0.000	0.000	0.000
12	A	13	GLY	0	0.004	0.011	26.904	0.000	0.000	0.000	0.000	0.000	0.000
13	A	14	THR	0	0.005	0.009	24.073	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	15	GLY	0	0.032	0.011	24.610	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.804	0.912	19.108	-0.207	-0.207	0.000	0.000	0.000	0.000
16	A	17	THR	0	0.053	0.015	19.002	0.000	0.000	0.000	0.000	0.000	0.000
17	A	18	THR	0	-0.012	-0.011	19.380	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	19	ILE	0	-0.021	-0.001	17.585	-0.015	-0.015	0.000	0.000	0.000	0.000
19	A	20	THR	0	0.015	-0.025	13.846	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	21	ALA	0	0.029	0.024	14.960	0.000	0.000	0.000	0.000	0.000	0.000
21	A	22	ASN	0	-0.067	-0.052	16.560	-0.035	-0.035	0.000	0.000	0.000	0.000
22	A	23	LEU	0	0.033	0.023	12.876	-0.028	-0.028	0.000	0.000	0.000	0.000
23	A	24	GLY	0	0.068	0.027	11.977	-0.023	-0.023	0.000	0.000	0.000	0.000
24	A	25	VAL	0	-0.021	-0.017	12.926	-0.058	-0.058	0.000	0.000	0.000	0.000
25	A	26	ALA	0	-0.038	-0.027	15.657	-0.034	-0.034	0.000	0.000	0.000	0.000
26	A	27	LEU	0	0.003	0.003	8.795	-0.016	-0.016	0.000	0.000	0.000	0.000
27	A	28	ALA	0	0.046	0.035	11.866	-0.069	-0.069	0.000	0.000	0.000	0.000
28	A	29	GLN	0	-0.068	-0.045	12.716	-0.031	-0.031	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.091	-0.036	13.464	0.004	0.004	0.000	0.000	0.000	0.000
30	A	31	GLY	0	-0.043	-0.019	12.891	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	32	HIS	0	-0.024	-0.003	7.731	-0.133	-0.133	0.000	0.000	0.000	0.000
32	A	33	ASP	-1	-0.790	-0.880	6.589	-0.900	-0.900	0.000	0.000	0.000	0.000
33	A	34	VAL	0	-0.033	-0.030	6.336	-0.128	-0.128	0.000	0.000	0.000	0.000
34	A	35	THR	0	0.015	0.001	7.272	-0.123	-0.123	0.000	0.000	0.000	0.000
35	A	36	ILE	0	-0.046	-0.022	8.877	0.228	0.228	0.000	0.000	0.000	0.000
36	A	37	VAL	0	0.020	0.016	10.708	-0.082	-0.082	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.825	-0.925	12.752	0.199	0.199	0.000	0.000	0.000	0.000
38	A	39	ALA	0	0.011	-0.004	16.136	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	40	ASP	-1	-0.851	-0.921	17.855	0.143	0.143	0.000	0.000	0.000	0.000
40	A	41	ILE	0	-0.014	0.002	20.706	-0.015	-0.015	0.000	0.000	0.000	0.000
41	A	42	THR	0	-0.042	-0.015	23.483	-0.015	-0.015	0.000	0.000	0.000	0.000
42	A	43	MET	0	0.005	-0.006	25.704	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	44	ALA	0	-0.053	-0.037	26.503	0.001	0.001	0.000	0.000	0.000	0.000
44	A	45	ASN	0	-0.027	-0.016	21.089	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	46	LEU	0	0.011	-0.014	15.923	-0.015	-0.015	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.819	-0.900	20.133	0.071	0.071	0.000	0.000	0.000	0.000
47	A	48	LEU	0	0.000	0.019	22.178	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	49	ILE	0	-0.068	-0.034	21.474	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	50	LEU	0	-0.045	-0.034	16.626	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	51	GLY	0	-0.017	-0.012	21.361	-0.012	-0.012	0.000	0.000	0.000	0.000
51	A	52	MET	0	-0.084	-0.024	18.644	-0.013	-0.013	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.950	-0.973	23.807	0.008	0.008	0.000	0.000	0.000	0.000
53	A	54	GLY	0	-0.023	-0.008	24.183	0.004	0.004	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.011	-0.011	18.907	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	56	PRO	0	-0.052	-0.025	22.838	0.009	0.009	0.000	0.000	0.000	0.000
56	A	57	VAL	0	-0.020	0.014	20.113	0.003	0.003	0.000	0.000	0.000	0.000
57	A	58	THR	0	0.016	-0.003	19.181	0.010	0.010	0.000	0.000	0.000	0.000
58	A	59	LEU	0	0.041	0.006	13.913	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	60	GLN	0	-0.029	-0.012	18.015	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	61	ASN	0	0.002	-0.002	21.593	0.000	0.000	0.000	0.000	0.000	0.000
61	A	62	VAL	0	-0.024	0.002	15.934	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	63	LEU	0	-0.079	-0.032	18.206	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	64	ALA	0	-0.049	-0.024	20.247	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	65	GLY	0	-0.017	0.002	22.102	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.936	-0.962	23.129	0.048	0.048	0.000	0.000	0.000	0.000
66	A	67	ALA	0	-0.016	-0.003	21.045	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.766	0.848	17.710	0.069	0.069	0.000	0.000	0.000	0.000
68	A	69	ILE	0	0.057	0.014	11.230	0.007	0.007	0.000	0.000	0.000	0.000
69	A	70	ASP	-1	-0.846	-0.924	14.554	-0.089	-0.089	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.866	-0.906	15.496	-0.020	-0.020	0.000	0.000	0.000	0.000
71	A	72	ALA	0	-0.008	0.001	16.010	0.008	0.008	0.000	0.000	0.000	0.000
72	A	73	ILE	0	-0.023	-0.011	10.793	0.041	0.041	0.000	0.000	0.000	0.000
73	A	74	TYR	0	-0.008	-0.006	14.272	-0.053	-0.053	0.000	0.000	0.000	0.000
74	A	75	VAL	0	-0.001	-0.010	14.761	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	76	GLY	0	0.035	0.021	16.457	0.016	0.016	0.000	0.000	0.000	0.000
76	A	77	PRO	0	-0.059	-0.042	17.970	-0.025	-0.025	0.000	0.000	0.000	0.000
77	A	78	GLY	0	0.006	-0.008	17.157	0.006	0.006	0.000	0.000	0.000	0.000
78	A	79	GLY	0	-0.016	0.010	15.380	-0.027	-0.027	0.000	0.000	0.000	0.000
79	A	80	VAL	0	-0.033	0.002	12.387	-0.036	-0.036	0.000	0.000	0.000	0.000
80	A	81	LYS	1	0.863	0.914	8.015	0.719	0.719	0.000	0.000	0.000	0.000
81	A	82	VAL	0	-0.050	-0.035	12.352	0.083	0.083	0.000	0.000	0.000	0.000
82	A	83	VAL	0	0.041	0.026	11.351	-0.029	-0.029	0.000	0.000	0.000	0.000
83	A	84	PRO	0	0.012	0.023	14.422	0.052	0.052	0.000	0.000	0.000	0.000
84	A	85	ALA	0	0.064	0.018	17.098	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	86	GLY	0	0.013	0.009	18.185	-0.017	-0.017	0.000	0.000	0.000	0.000
86	A	87	VAL	0	-0.055	-0.032	21.414	-0.015	-0.015	0.000	0.000	0.000	0.000
87	A	88	SER	0	0.037	0.018	20.945	0.020	0.020	0.000	0.000	0.000	0.000
88	A	89	LEU	0	0.120	0.032	15.216	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.860	-0.918	19.550	0.138	0.138	0.000	0.000	0.000	0.000
90	A	91	GLY	0	-0.028	-0.014	22.474	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	92	LEU	0	0.044	0.035	18.327	-0.014	-0.014	0.000	0.000	0.000	0.000
92	A	93	ARG	1	1.005	0.999	19.005	-0.225	-0.225	0.000	0.000	0.000	0.000
93	A	94	LYS	1	0.811	0.890	20.580	-0.126	-0.126	0.000	0.000	0.000	0.000
94	A	95	ALA	0	-0.056	-0.013	23.228	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	96	ASN	0	0.015	-0.004	20.859	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	97	PRO	0	-0.019	-0.009	19.051	0.018	0.018	0.000	0.000	0.000	0.000
97	A	98	GLU	-1	-0.841	-0.905	17.139	0.144	0.144	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.893	0.933	16.097	-0.084	-0.084	0.000	0.000	0.000	0.000
99	A	100	LEU	0	0.005	-0.004	15.193	0.010	0.010	0.000	0.000	0.000	0.000
100	A	101	GLU	-1	-0.947	-0.970	12.165	0.368	0.368	0.000	0.000	0.000	0.000
101	A	102	ASP	-1	-0.855	-0.905	11.216	0.219	0.219	0.000	0.000	0.000	0.000
102	A	103	VAL	0	0.007	-0.004	11.592	0.004	0.004	0.000	0.000	0.000	0.000
103	A	104	LEU	0	0.007	-0.021	9.365	0.023	0.023	0.000	0.000	0.000	0.000
104	A	105	THR	0	-0.041	-0.022	7.205	0.347	0.347	0.000	0.000	0.000	0.000
105	A	106	GLN	0	0.018	0.014	7.031	0.011	0.011	0.000	0.000	0.000	0.000
106	A	107	ILE	0	-0.033	-0.015	7.115	-0.210	-0.210	0.000	0.000	0.000	0.000
107	A	108	MET	0	-0.033	0.006	3.120	-0.767	-0.126	0.048	-0.183	-0.506	0.000
108	A	109	GLU	-1	-0.936	-0.967	2.725	-5.530	-3.700	0.305	-0.832	-1.303	-0.010
109	A	110	SER	0	-0.112	-0.051	5.298	-0.622	-0.622	0.000	0.000	0.000	0.000
110	A	111	THR	0	-0.035	-0.012	3.946	0.858	1.086	0.000	-0.060	-0.168	0.000
111	A	112	ASP	-1	-0.833	-0.894	2.214	-11.799	-9.531	4.085	-2.630	-3.723	-0.024
112	A	113	ILE	0	-0.043	-0.026	1.909	-2.631	-6.479	11.436	-3.835	-3.753	-0.049
113	A	114	LEU	0	0.008	0.009	4.052	-0.485	-0.236	-0.001	-0.031	-0.217	0.000
114	A	115	LEU	0	-0.007	-0.003	6.191	-0.172	-0.172	0.000	0.000	0.000	0.000
115	A	116	LEU	0	0.039	0.012	9.708	-0.038	-0.038	0.000	0.000	0.000	0.000
116	A	117	ASP	-1	-0.734	-0.831	12.092	0.155	0.155	0.000	0.000	0.000	0.000
117	A	118	ALA	0	0.010	0.004	15.738	-0.024	-0.024	0.000	0.000	0.000	0.000
118	A	119	PRO	0	0.006	0.000	17.804	-0.024	-0.024	0.000	0.000	0.000	0.000
119	A	120	ALA	0	0.020	0.002	21.478	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	121	GLY	0	-0.066	-0.028	23.948	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	122	LEU	0	-0.006	-0.012	22.837	0.016	0.016	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.819	-0.889	23.661	0.158	0.158	0.000	0.000	0.000	0.000
123	A	124	ARG	1	0.908	0.931	23.286	-0.120	-0.120	0.000	0.000	0.000	0.000
124	A	125	SER	0	-0.014	-0.031	20.802	0.015	0.015	0.000	0.000	0.000	0.000
125	A	126	ALA	0	0.009	0.027	19.142	0.035	0.035	0.000	0.000	0.000	0.000
126	A	127	VAL	0	-0.014	-0.017	18.719	0.026	0.026	0.000	0.000	0.000	0.000
127	A	128	ILE	0	-0.041	-0.016	16.785	0.012	0.012	0.000	0.000	0.000	0.000
128	A	129	ALA	0	0.035	0.014	14.890	0.038	0.038	0.000	0.000	0.000	0.000
129	A	130	ILE	0	-0.026	-0.001	13.962	0.066	0.066	0.000	0.000	0.000	0.000
130	A	131	ALA	0	-0.008	0.004	14.450	0.015	0.015	0.000	0.000	0.000	0.000
131	A	132	ALA	0	-0.043	-0.002	11.743	0.001	0.001	0.000	0.000	0.000	0.000
132	A	133	ALA	0	0.019	0.015	8.972	0.201	0.201	0.000	0.000	0.000	0.000
133	A	134	GLN	0	0.017	0.014	4.288	0.120	0.307	-0.001	-0.120	-0.066	0.000
134	A	135	GLU	-1	-0.861	-0.921	8.400	0.168	0.168	0.000	0.000	0.000	0.000
135	A	136	LEU	0	-0.019	-0.011	11.436	0.068	0.068	0.000	0.000	0.000	0.000
136	A	137	LEU	0	0.000	0.004	14.022	-0.050	-0.050	0.000	0.000	0.000	0.000
137	A	138	LEU	0	-0.012	-0.003	15.727	0.004	0.004	0.000	0.000	0.000	0.000
138	A	139	VAL	0	-0.005	-0.008	18.905	-0.019	-0.019	0.000	0.000	0.000	0.000
139	A	140	VAL	0	-0.012	-0.012	21.528	0.001	0.001	0.000	0.000	0.000	0.000
140	A	141	ASN	0	-0.047	-0.031	25.366	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	142	PRO	0	0.046	0.006	28.545	0.002	0.002	0.000	0.000	0.000	0.000
142	A	143	GLU	-1	-0.824	-0.879	31.280	0.063	0.063	0.000	0.000	0.000	0.000
143	A	144	ILE	0	0.108	0.032	32.008	0.005	0.005	0.000	0.000	0.000	0.000
144	A	145	SER	0	-0.029	0.015	33.063	0.003	0.003	0.000	0.000	0.000	0.000
145	A	146	SER	0	0.036	0.003	27.768	0.006	0.006	0.000	0.000	0.000	0.000
146	A	147	ILE	0	0.002	0.022	28.042	0.009	0.009	0.000	0.000	0.000	0.000
147	A	148	THR	0	-0.013	-0.024	28.612	0.006	0.006	0.000	0.000	0.000	0.000
148	A	149	ASP	-1	-0.855	-0.928	28.839	0.090	0.090	0.000	0.000	0.000	0.000
149	A	150	GLY	0	0.020	0.008	25.176	0.009	0.009	0.000	0.000	0.000	0.000
150	A	151	LEU	0	0.028	0.013	24.695	0.012	0.012	0.000	0.000	0.000	0.000
151	A	152	LYS	1	0.831	0.912	26.057	-0.086	-0.086	0.000	0.000	0.000	0.000
152	A	153	THR	0	0.015	-0.008	20.651	0.000	0.000	0.000	0.000	0.000	0.000
153	A	154	LYS	1	0.754	0.875	21.463	-0.094	-0.094	0.000	0.000	0.000	0.000
154	A	155	ILE	0	0.035	0.013	21.786	0.008	0.008	0.000	0.000	0.000	0.000
155	A	156	VAL	0	-0.071	-0.041	20.673	0.001	0.001	0.000	0.000	0.000	0.000
156	A	157	ALA	0	0.054	0.018	17.512	0.011	0.011	0.000	0.000	0.000	0.000
157	A	158	GLU	-1	-0.830	-0.903	18.416	0.135	0.135	0.000	0.000	0.000	0.000
158	A	159	ARG	1	0.849	0.919	20.552	-0.129	-0.129	0.000	0.000	0.000	0.000
159	A	160	LEU	0	-0.051	-0.016	17.242	-0.010	-0.010	0.000	0.000	0.000	0.000
160	A	161	GLY	0	-0.001	0.021	16.871	0.012	0.012	0.000	0.000	0.000	0.000
161	A	162	THR	0	-0.001	-0.006	12.973	-0.025	-0.025	0.000	0.000	0.000	0.000
162	A	163	LYS	1	0.839	0.920	13.173	-0.231	-0.231	0.000	0.000	0.000	0.000
163	A	164	VAL	0	0.031	0.008	14.233	0.030	0.030	0.000	0.000	0.000	0.000
164	A	165	LEU	0	-0.006	0.017	10.885	-0.031	-0.031	0.000	0.000	0.000	0.000
165	A	166	GLY	0	0.011	-0.012	14.361	-0.032	-0.032	0.000	0.000	0.000	0.000
166	A	167	VAL	0	-0.022	-0.006	17.787	0.021	0.021	0.000	0.000	0.000	0.000
167	A	168	VAL	0	-0.009	-0.002	18.631	-0.016	-0.016	0.000	0.000	0.000	0.000
168	A	169	VAL	0	0.001	0.001	21.681	0.005	0.005	0.000	0.000	0.000	0.000
169	A	170	ASN	0	0.010	-0.021	23.993	-0.015	-0.015	0.000	0.000	0.000	0.000
170	A	171	ARG	1	0.832	0.925	25.854	-0.066	-0.066	0.000	0.000	0.000	0.000
171	A	172	ILE	0	-0.006	0.015	28.366	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	173	THR	0	0.022	-0.001	30.762	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	174	THR	0	0.021	-0.022	31.428	0.001	0.001	0.000	0.000	0.000	0.000
174	A	175	LEU	0	-0.034	-0.010	33.566	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	176	GLY	0	0.058	0.030	35.278	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	177	ILE	0	-0.008	0.005	29.923	0.003	0.003	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.887	-0.944	31.129	0.025	0.025	0.000	0.000	0.000	0.000
178	A	179	MET	0	-0.039	-0.016	32.302	0.002	0.002	0.000	0.000	0.000	0.000
179	A	180	ALA	0	0.064	0.032	32.108	0.002	0.002	0.000	0.000	0.000	0.000
180	A	181	LYS	1	0.824	0.905	25.317	-0.040	-0.040	0.000	0.000	0.000	0.000
181	A	182	ASN	0	-0.002	-0.009	29.001	0.005	0.005	0.000	0.000	0.000	0.000
182	A	183	GLU	-1	-0.957	-0.969	30.979	0.044	0.044	0.000	0.000	0.000	0.000
183	A	184	ILE	0	0.004	-0.014	26.926	0.004	0.004	0.000	0.000	0.000	0.000
184	A	185	GLU	-1	-0.786	-0.884	24.873	0.059	0.059	0.000	0.000	0.000	0.000
185	A	186	ALA	0	-0.025	-0.004	27.572	0.003	0.003	0.000	0.000	0.000	0.000
186	A	187	ILE	0	-0.061	-0.020	30.646	0.002	0.002	0.000	0.000	0.000	0.000
187	A	188	LEU	0	-0.056	-0.041	24.886	0.003	0.003	0.000	0.000	0.000	0.000
188	A	189	GLU	-1	-0.870	-0.915	25.554	0.095	0.095	0.000	0.000	0.000	0.000
189	A	190	ALA	0	0.004	0.001	21.365	0.007	0.007	0.000	0.000	0.000	0.000
190	A	191	LYS	1	0.886	0.951	18.149	-0.072	-0.072	0.000	0.000	0.000	0.000
191	A	192	VAL	0	-0.016	-0.023	20.752	0.011	0.011	0.000	0.000	0.000	0.000
192	A	193	ILE	0	-0.087	-0.045	15.793	-0.009	-0.009	0.000	0.000	0.000	0.000
193	A	194	GLY	0	0.040	0.026	19.482	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	195	LEU	0	-0.014	-0.006	21.494	0.007	0.007	0.000	0.000	0.000	0.000
195	A	196	ILE	0	0.025	0.020	21.234	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	197	PRO	0	-0.002	-0.007	25.357	0.003	0.003	0.000	0.000	0.000	0.000
197	A	198	GLU	-1	-0.878	-0.951	28.609	0.044	0.044	0.000	0.000	0.000	0.000
198	A	199	ASP	-1	-0.768	-0.862	29.055	0.012	0.012	0.000	0.000	0.000	0.000
199	A	200	PRO	0	-0.018	-0.020	30.360	0.002	0.002	0.000	0.000	0.000	0.000
200	A	201	GLU	-1	-0.764	-0.824	29.402	0.007	0.007	0.000	0.000	0.000	0.000
201	A	202	VAL	0	0.040	0.013	25.917	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	203	ARG	1	0.970	0.995	27.352	-0.025	-0.025	0.000	0.000	0.000	0.000
203	A	204	ARG	1	0.842	0.893	30.033	-0.013	-0.013	0.000	0.000	0.000	0.000
204	A	205	ALA	0	-0.008	-0.008	25.706	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	206	ALA	0	0.011	0.013	26.459	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	207	ALA	0	-0.048	-0.026	27.361	0.000	0.000	0.000	0.000	0.000	0.000
207	A	208	TYR	0	-0.075	-0.040	29.833	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	209	GLY	0	0.050	0.056	26.391	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	210	LYS	1	0.919	0.947	24.769	0.019	0.019	0.000	0.000	0.000	0.000
210	A	211	PRO	0	0.064	0.045	20.419	0.002	0.002	0.000	0.000	0.000	0.000
211	A	212	VAL	0	0.032	0.000	23.001	-0.011	-0.011	0.000	0.000	0.000	0.000
212	A	213	VAL	0	-0.004	0.003	18.994	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	214	LEU	0	0.015	0.016	19.874	-0.011	-0.011	0.000	0.000	0.000	0.000
214	A	215	ARG	1	0.727	0.861	23.703	-0.009	-0.009	0.000	0.000	0.000	0.000
215	A	216	SER	0	-0.021	-0.042	26.517	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	217	PRO	0	0.057	0.026	24.695	0.005	0.005	0.000	0.000	0.000	0.000
217	A	218	ASN	0	0.013	0.017	25.881	0.002	0.002	0.000	0.000	0.000	0.000
218	A	219	SER	0	-0.042	-0.033	27.898	0.002	0.002	0.000	0.000	0.000	0.000
219	A	220	PRO	0	-0.022	-0.021	27.603	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	221	ALA	0	0.031	0.011	25.598	0.001	0.001	0.000	0.000	0.000	0.000
221	A	222	ALA	0	0.000	-0.005	23.457	0.003	0.003	0.000	0.000	0.000	0.000
222	A	223	ARG	1	0.897	0.930	22.585	0.002	0.002	0.000	0.000	0.000	0.000
223	A	224	ALA	0	0.063	0.038	22.840	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	225	ILE	0	-0.025	-0.008	18.280	0.006	0.006	0.000	0.000	0.000	0.000
225	A	226	VAL	0	0.025	0.004	18.215	0.001	0.001	0.000	0.000	0.000	0.000
226	A	227	GLU	-1	-0.980	-0.966	18.346	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	228	LEU	0	0.008	-0.002	16.272	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	229	ALA	0	0.007	-0.012	14.352	0.009	0.009	0.000	0.000	0.000	0.000
229	A	230	ASN	0	-0.047	-0.038	13.607	-0.035	-0.035	0.000	0.000	0.000	0.000
230	A	231	TYR	0	-0.025	0.009	14.750	-0.012	-0.012	0.000	0.000	0.000	0.000
231	A	232	ILE	0	-0.016	-0.006	10.094	0.009	0.009	0.000	0.000	0.000	0.000
232	A	233	ALA	0	-0.013	0.016	9.851	-0.012	-0.012	0.000	0.000	0.000	0.000

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