FMO DATABASE

FMODB ID: JQR59

Calculation Name: 2DYO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2DYO

Chain ID: A

ChEMBL ID:

UniProt ID: Q03818

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	277
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3947091.231053
FMO2-HF: Nuclear repulsion	3835914.547017
FMO2-HF: Total energy	-111176.684036
FMO2-MP2: Total energy	-111501.549253

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:0:HIS)

Summations of interaction energy for fragment #1(A:0:HIS)

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.
-15.821	-8.158	0.565	-3.461	-4.767	0.003

Interaction energy analysis for fragmet #1(A:0:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.112 / q_NPA : 0.052

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	2	ASN	0	0.036	0.005	3.645	-5.461	-2.248	0.020	-1.597	-1.636	0.010
4	A	3	ASP	-1	-0.884	-0.925	2.629	-8.842	-5.577	0.513	-1.565	-2.213	-0.006
5	A	4	ILE	0	0.005	-0.004	2.913	0.775	1.682	0.034	-0.277	-0.664	-0.001
6	A	5	LYS	1	0.952	0.959	5.155	0.068	0.187	-0.001	-0.007	-0.111	0.000
7	A	6	GLN	0	-0.038	-0.001	7.466	0.014	0.014	0.000	0.000	0.000	0.000
8	A	7	LEU	0	-0.008	-0.010	6.546	0.220	0.220	0.000	0.000	0.000	0.000
9	A	8	LEU	0	-0.023	0.001	9.454	0.131	0.131	0.000	0.000	0.000	0.000
10	A	9	TRP	0	-0.109	-0.038	11.473	0.055	0.055	0.000	0.000	0.000	0.000
11	A	10	ASN	0	0.018	-0.006	12.488	0.034	0.034	0.000	0.000	0.000	0.000
12	A	11	GLY	0	0.021	0.032	14.048	0.056	0.056	0.000	0.000	0.000	0.000
13	A	12	GLU	-1	-0.893	-0.954	15.440	-0.161	-0.161	0.000	0.000	0.000	0.000
14	A	13	LEU	0	-0.034	-0.013	19.133	0.030	0.030	0.000	0.000	0.000	0.000
15	A	14	ASN	0	0.010	0.019	22.253	-0.039	-0.039	0.000	0.000	0.000	0.000
16	A	15	VAL	0	0.018	0.002	25.682	0.017	0.017	0.000	0.000	0.000	0.000
17	A	16	LEU	0	-0.062	-0.028	28.228	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	17	VAL	0	0.040	0.016	31.549	0.007	0.007	0.000	0.000	0.000	0.000
19	A	18	SER	0	-0.047	-0.026	33.947	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	19	ILE	0	0.004	-0.003	37.535	0.002	0.002	0.000	0.000	0.000	0.000
21	A	20	ASP	-1	-0.818	-0.908	40.214	0.019	0.019	0.000	0.000	0.000	0.000
22	A	21	PRO	0	0.008	-0.019	42.983	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	22	SER	0	-0.014	-0.010	45.407	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	23	PHE	0	0.015	0.011	41.643	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	24	LEU	0	-0.011	0.011	43.664	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	25	MET	0	0.033	0.031	47.615	0.003	0.003	0.000	0.000	0.000	0.000
27	A	26	LYS	1	0.855	0.911	50.414	0.003	0.003	0.000	0.000	0.000	0.000
28	A	27	GLY	0	0.052	0.025	51.713	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	28	SER	0	-0.049	0.004	48.064	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	29	PRO	0	0.004	0.003	46.404	0.003	0.003	0.000	0.000	0.000	0.000
31	A	30	ARG	1	1.030	0.990	43.240	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	31	GLU	-1	-0.892	-0.935	38.809	-0.027	-0.027	0.000	0.000	0.000	0.000
33	A	32	ILE	0	0.016	0.010	40.644	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	33	ALA	0	0.001	0.014	40.927	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	34	VAL	0	-0.001	-0.002	36.576	0.006	0.006	0.000	0.000	0.000	0.000
36	A	35	LEU	0	0.001	0.016	33.677	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	36	ARG	1	0.907	0.956	31.715	0.029	0.029	0.000	0.000	0.000	0.000
38	A	37	ILE	0	0.000	0.007	28.411	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	38	ARG	1	0.881	0.934	20.132	0.071	0.071	0.000	0.000	0.000	0.000
40	A	39	VAL	0	-0.026	-0.014	23.531	-0.017	-0.017	0.000	0.000	0.000	0.000
41	A	40	PRO	0	0.049	0.030	18.995	0.021	0.021	0.000	0.000	0.000	0.000
42	A	41	ARG	1	0.929	0.965	16.467	-0.170	-0.170	0.000	0.000	0.000	0.000
43	A	42	GLU	-1	-0.760	-0.866	15.096	0.112	0.112	0.000	0.000	0.000	0.000
44	A	43	THR	0	0.028	0.007	18.659	-0.047	-0.047	0.000	0.000	0.000	0.000
45	A	44	TYR	0	0.044	0.028	22.299	0.018	0.018	0.000	0.000	0.000	0.000
46	A	45	LEU	0	0.064	0.020	25.825	-0.016	-0.016	0.000	0.000	0.000	0.000
47	A	46	VAL	0	0.043	0.021	28.418	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	47	ASN	0	-0.035	-0.015	25.434	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	48	TYR	0	0.002	-0.012	25.052	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	49	MET	0	0.034	0.036	31.035	0.005	0.005	0.000	0.000	0.000	0.000
51	A	50	PRO	0	-0.021	-0.010	32.775	0.002	0.002	0.000	0.000	0.000	0.000
52	A	51	LEU	0	0.002	0.004	31.088	0.001	0.001	0.000	0.000	0.000	0.000
53	A	52	ILE	0	0.016	0.007	33.864	0.003	0.003	0.000	0.000	0.000	0.000
54	A	53	TRP	0	0.058	0.019	36.671	0.002	0.002	0.000	0.000	0.000	0.000
55	A	54	ASN	0	-0.031	-0.027	37.993	0.002	0.002	0.000	0.000	0.000	0.000
56	A	55	LYS	1	0.794	0.885	37.599	0.035	0.035	0.000	0.000	0.000	0.000
57	A	56	ILE	0	0.015	0.001	40.348	0.003	0.003	0.000	0.000	0.000	0.000
58	A	57	LYS	1	0.912	0.976	42.532	0.070	0.070	0.000	0.000	0.000	0.000
59	A	58	SER	0	-0.020	-0.021	44.761	0.001	0.001	0.000	0.000	0.000	0.000
60	A	59	PHE	0	-0.009	-0.025	46.039	0.002	0.002	0.000	0.000	0.000	0.000
61	A	60	LEU	0	0.017	0.016	44.046	0.004	0.004	0.000	0.000	0.000	0.000
62	A	61	SER	0	-0.104	-0.053	47.844	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	62	PHE	0	0.050	0.029	45.070	0.002	0.002	0.000	0.000	0.000	0.000
64	A	63	ASP	-1	-0.820	-0.904	49.974	-0.037	-0.037	0.000	0.000	0.000	0.000
65	A	64	PRO	0	-0.037	-0.033	46.097	0.001	0.001	0.000	0.000	0.000	0.000
66	A	65	LEU	0	-0.087	-0.050	46.748	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	66	THR	0	-0.071	-0.042	49.478	0.000	0.000	0.000	0.000	0.000	0.000
68	A	67	ASP	-1	-0.927	-0.978	51.379	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	68	SER	0	-0.036	-0.013	50.301	0.000	0.000	0.000	0.000	0.000	0.000
70	A	69	GLU	-1	-0.914	-0.920	49.279	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	70	LYS	1	0.866	0.945	46.661	0.000	0.000	0.000	0.000	0.000	0.000
72	A	71	TYR	0	-0.015	-0.014	42.386	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	72	PHE	0	0.029	-0.006	39.873	0.002	0.002	0.000	0.000	0.000	0.000
74	A	73	TRP	0	-0.032	-0.036	36.985	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	74	PHE	0	0.023	0.009	32.496	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	75	GLU	-1	-0.815	-0.908	35.375	0.047	0.047	0.000	0.000	0.000	0.000
77	A	76	HIS	0	-0.013	-0.017	31.149	0.003	0.003	0.000	0.000	0.000	0.000
78	A	77	ASN	0	-0.013	-0.007	34.295	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	78	LYS	1	0.940	0.961	37.050	-0.039	-0.039	0.000	0.000	0.000	0.000
80	A	79	THR	0	0.046	0.046	35.140	0.000	0.000	0.000	0.000	0.000	0.000
81	A	80	PRO	0	-0.022	-0.013	35.643	0.000	0.000	0.000	0.000	0.000	0.000
82	A	81	ILE	0	-0.027	-0.005	28.823	0.011	0.011	0.000	0.000	0.000	0.000
83	A	82	PRO	0	-0.006	-0.007	30.235	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	83	TRP	0	0.025	0.005	29.315	0.002	0.002	0.000	0.000	0.000	0.000
85	A	84	ASN	0	-0.045	-0.017	28.300	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	85	TYR	0	0.027	0.007	25.057	0.004	0.004	0.000	0.000	0.000	0.000
87	A	86	PRO	0	0.013	0.011	20.534	-0.018	-0.018	0.000	0.000	0.000	0.000
88	A	87	VAL	0	0.036	0.013	22.389	0.023	0.023	0.000	0.000	0.000	0.000
89	A	88	GLY	0	-0.003	-0.021	19.378	0.013	0.013	0.000	0.000	0.000	0.000
90	A	89	VAL	0	0.008	0.027	20.111	0.029	0.029	0.000	0.000	0.000	0.000
91	A	90	LEU	0	-0.033	-0.015	21.847	0.014	0.014	0.000	0.000	0.000	0.000
92	A	91	PHE	0	-0.020	-0.018	21.337	0.002	0.002	0.000	0.000	0.000	0.000
93	A	92	ASP	-1	-0.736	-0.877	19.091	0.300	0.300	0.000	0.000	0.000	0.000
94	A	93	CYS	0	-0.130	-0.019	22.530	0.004	0.004	0.000	0.000	0.000	0.000
95	A	94	LEU	0	-0.027	-0.030	25.829	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	95	ALA	0	-0.009	0.001	23.740	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	96	GLY	0	0.031	0.017	25.471	0.000	0.000	0.000	0.000	0.000	0.000
98	A	97	LYS	1	0.934	0.949	24.043	-0.311	-0.311	0.000	0.000	0.000	0.000
99	A	98	SER	0	-0.085	-0.034	23.825	0.017	0.017	0.000	0.000	0.000	0.000
100	A	99	ALA	0	-0.012	0.015	19.312	0.009	0.009	0.000	0.000	0.000	0.000
101	A	109	VAL	0	0.014	-0.002	36.249	0.002	0.002	0.000	0.000	0.000	0.000
102	A	110	LYS	1	0.891	0.931	34.697	-0.084	-0.084	0.000	0.000	0.000	0.000
103	A	111	ASP	-1	-0.808	-0.904	29.029	0.099	0.099	0.000	0.000	0.000	0.000
104	A	112	VAL	0	-0.052	-0.007	27.012	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	113	LEU	0	-0.006	0.009	27.391	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	114	THR	0	0.026	0.010	22.534	0.013	0.013	0.000	0.000	0.000	0.000
107	A	115	PHE	0	-0.085	-0.062	25.452	-0.020	-0.020	0.000	0.000	0.000	0.000
108	A	116	LEU	0	0.040	0.030	25.793	0.012	0.012	0.000	0.000	0.000	0.000
109	A	117	ARG	1	0.935	0.972	28.201	-0.061	-0.061	0.000	0.000	0.000	0.000
110	A	118	ILE	0	0.023	0.014	29.908	0.007	0.007	0.000	0.000	0.000	0.000
111	A	119	HIS	0	-0.046	-0.027	33.078	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	120	LEU	0	-0.023	-0.003	36.702	0.002	0.002	0.000	0.000	0.000	0.000
113	A	121	VAL	0	0.066	0.031	38.041	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	122	MET	0	-0.026	-0.015	41.018	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	123	GLY	0	-0.021	-0.011	43.759	0.004	0.004	0.000	0.000	0.000	0.000
116	A	124	ASP	-1	-0.789	-0.892	46.247	0.003	0.003	0.000	0.000	0.000	0.000
117	A	125	SER	0	-0.044	-0.024	46.660	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	126	LEU	0	-0.022	-0.001	40.133	0.003	0.003	0.000	0.000	0.000	0.000
119	A	127	PRO	0	0.014	0.011	39.749	0.003	0.003	0.000	0.000	0.000	0.000
120	A	128	PRO	0	0.060	0.030	40.324	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	129	THR	0	-0.069	-0.048	36.221	0.009	0.009	0.000	0.000	0.000	0.000
122	A	130	ILE	0	-0.014	0.009	35.146	0.000	0.000	0.000	0.000	0.000	0.000
123	A	131	ILE	0	0.000	0.004	33.143	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	132	PRO	0	0.001	0.008	35.976	0.000	0.000	0.000	0.000	0.000	0.000
125	A	133	ILE	0	-0.009	-0.015	34.969	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	134	ALA	0	-0.044	-0.019	36.621	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	135	SER	0	0.067	0.035	38.111	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	136	SER	0	-0.007	-0.005	38.277	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	137	LYS	1	1.014	0.988	35.415	0.110	0.110	0.000	0.000	0.000	0.000
130	A	138	THR	0	-0.016	-0.006	33.170	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	139	GLN	0	0.004	0.011	33.042	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	140	ALA	0	0.028	0.013	28.717	0.006	0.006	0.000	0.000	0.000	0.000
133	A	141	GLU	-1	-0.895	-0.943	28.143	-0.152	-0.152	0.000	0.000	0.000	0.000
134	A	142	LYS	1	0.924	0.952	28.774	0.096	0.096	0.000	0.000	0.000	0.000
135	A	143	PHE	0	0.019	0.013	27.487	0.001	0.001	0.000	0.000	0.000	0.000
136	A	144	TRP	0	0.002	-0.014	20.765	0.005	0.005	0.000	0.000	0.000	0.000
137	A	145	PHE	0	0.011	-0.003	25.063	0.005	0.005	0.000	0.000	0.000	0.000
138	A	146	HIS	0	-0.004	-0.007	25.925	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	147	GLN	0	-0.022	0.006	24.027	0.005	0.005	0.000	0.000	0.000	0.000
140	A	148	TRP	0	0.054	0.013	16.004	0.014	0.014	0.000	0.000	0.000	0.000
141	A	149	LYS	1	0.911	0.961	22.368	0.065	0.065	0.000	0.000	0.000	0.000
142	A	150	GLN	0	-0.035	-0.016	24.745	0.013	0.013	0.000	0.000	0.000	0.000
143	A	151	VAL	0	0.025	0.033	18.538	0.010	0.010	0.000	0.000	0.000	0.000
144	A	152	CYS	0	-0.060	0.003	20.053	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	153	PHE	0	-0.064	-0.015	21.118	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	154	ILE	0	0.012	0.016	20.778	0.003	0.003	0.000	0.000	0.000	0.000
147	A	155	LEU	0	-0.025	-0.017	15.698	0.021	0.021	0.000	0.000	0.000	0.000
148	A	156	ASN	0	-0.003	-0.017	18.027	0.009	0.009	0.000	0.000	0.000	0.000
149	A	157	GLY	0	-0.018	0.012	20.393	-0.012	-0.012	0.000	0.000	0.000	0.000
150	A	158	SER	0	-0.013	-0.024	23.421	-0.012	-0.012	0.000	0.000	0.000	0.000
151	A	159	SER	0	0.041	0.001	23.503	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	160	LYS	1	1.005	0.988	24.623	0.170	0.170	0.000	0.000	0.000	0.000
153	A	161	ALA	0	0.042	0.020	20.038	-0.012	-0.012	0.000	0.000	0.000	0.000
154	A	162	ILE	0	0.048	0.007	22.168	-0.025	-0.025	0.000	0.000	0.000	0.000
155	A	163	MET	0	-0.080	-0.033	23.256	0.001	0.001	0.000	0.000	0.000	0.000
156	A	164	SER	0	-0.042	-0.015	24.119	0.004	0.004	0.000	0.000	0.000	0.000
157	A	165	LEU	0	-0.037	0.012	20.494	-0.025	-0.025	0.000	0.000	0.000	0.000
158	A	166	SER	0	0.049	0.029	24.493	0.031	0.031	0.000	0.000	0.000	0.000
159	A	167	VAL	0	0.060	0.006	26.589	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	168	ASN	0	-0.005	-0.030	27.902	0.017	0.017	0.000	0.000	0.000	0.000
161	A	169	GLU	-1	-0.834	-0.895	21.184	-0.440	-0.440	0.000	0.000	0.000	0.000
162	A	170	ALA	0	0.022	0.013	23.260	-0.012	-0.012	0.000	0.000	0.000	0.000
163	A	171	ARG	1	0.945	0.972	25.063	0.191	0.191	0.000	0.000	0.000	0.000
164	A	172	LYS	1	0.939	0.989	20.551	0.534	0.534	0.000	0.000	0.000	0.000
165	A	173	PHE	0	0.015	0.024	17.902	-0.018	-0.018	0.000	0.000	0.000	0.000
166	A	174	TRP	0	0.060	0.034	21.694	0.003	0.003	0.000	0.000	0.000	0.000
167	A	175	GLY	0	0.008	-0.002	23.964	0.008	0.008	0.000	0.000	0.000	0.000
168	A	176	SER	0	-0.053	-0.036	18.969	0.005	0.005	0.000	0.000	0.000	0.000
169	A	177	VAL	0	0.026	0.016	20.333	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	178	ILE	0	-0.060	-0.021	21.568	0.017	0.017	0.000	0.000	0.000	0.000
171	A	179	THR	0	-0.041	-0.035	22.439	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	180	ARG	1	0.863	0.931	17.216	0.222	0.222	0.000	0.000	0.000	0.000
173	A	181	ASN	0	0.037	0.042	17.788	-0.106	-0.106	0.000	0.000	0.000	0.000
174	A	182	PHE	0	0.050	0.009	8.780	0.008	0.008	0.000	0.000	0.000	0.000
175	A	183	GLN	0	0.043	0.010	12.480	0.076	0.076	0.000	0.000	0.000	0.000
176	A	184	ASP	-1	-0.860	-0.939	14.332	-0.588	-0.588	0.000	0.000	0.000	0.000
177	A	185	PHE	0	-0.010	0.000	14.302	0.031	0.031	0.000	0.000	0.000	0.000
178	A	186	ILE	0	-0.015	-0.002	9.846	0.069	0.069	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.968	-0.975	12.824	-0.763	-0.763	0.000	0.000	0.000	0.000
180	A	188	ILE	0	0.008	-0.009	14.353	0.028	0.028	0.000	0.000	0.000	0.000
181	A	189	SER	0	-0.052	-0.044	14.207	0.049	0.049	0.000	0.000	0.000	0.000
182	A	190	ASN	0	-0.005	-0.012	9.148	0.321	0.321	0.000	0.000	0.000	0.000
183	A	191	LYS	1	0.832	0.920	13.091	0.516	0.516	0.000	0.000	0.000	0.000
184	A	192	ILE	0	-0.065	-0.015	16.028	0.045	0.045	0.000	0.000	0.000	0.000
185	A	193	SER	0	-0.046	-0.051	15.438	0.063	0.063	0.000	0.000	0.000	0.000
186	A	194	SER	0	0.014	0.026	10.804	0.052	0.052	0.000	0.000	0.000	0.000
187	A	195	SER	0	-0.023	0.004	10.965	-0.082	-0.082	0.000	0.000	0.000	0.000
188	A	196	ARG	1	0.861	0.913	12.816	-0.403	-0.403	0.000	0.000	0.000	0.000
189	A	197	PRO	0	-0.002	-0.001	13.009	-0.027	-0.027	0.000	0.000	0.000	0.000
190	A	198	ARG	1	0.913	0.969	16.266	-0.013	-0.013	0.000	0.000	0.000	0.000
191	A	199	HIS	0	0.037	0.013	19.677	0.039	0.039	0.000	0.000	0.000	0.000
192	A	200	ILE	0	0.019	-0.001	15.830	0.001	0.001	0.000	0.000	0.000	0.000
193	A	201	PRO	0	-0.031	-0.001	17.729	-0.013	-0.013	0.000	0.000	0.000	0.000
194	A	202	LEU	0	0.022	0.008	19.599	0.035	0.035	0.000	0.000	0.000	0.000
195	A	203	ILE	0	-0.002	0.003	21.624	-0.037	-0.037	0.000	0.000	0.000	0.000
196	A	204	ILE	0	0.029	0.008	22.788	0.035	0.035	0.000	0.000	0.000	0.000
197	A	205	GLN	0	-0.053	-0.025	23.703	-0.058	-0.058	0.000	0.000	0.000	0.000
198	A	206	THR	0	0.054	0.044	25.951	0.021	0.021	0.000	0.000	0.000	0.000
199	A	207	SER	0	0.074	0.032	27.701	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	208	ARG	1	0.942	0.953	28.620	-0.131	-0.131	0.000	0.000	0.000	0.000
201	A	209	THR	0	-0.041	-0.012	30.396	-0.015	-0.015	0.000	0.000	0.000	0.000
202	A	210	SER	0	-0.019	-0.015	31.965	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	211	GLY	0	0.015	-0.003	33.250	0.009	0.009	0.000	0.000	0.000	0.000
204	A	212	THR	0	-0.009	-0.004	35.841	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	213	PHE	0	-0.006	-0.011	28.556	0.006	0.006	0.000	0.000	0.000	0.000
206	A	214	ARG	1	0.850	0.899	31.276	-0.215	-0.215	0.000	0.000	0.000	0.000
207	A	215	ILE	0	0.001	-0.008	27.590	0.013	0.013	0.000	0.000	0.000	0.000
208	A	216	SER	0	-0.024	-0.001	28.292	-0.010	-0.010	0.000	0.000	0.000	0.000
209	A	217	GLN	0	0.014	-0.006	25.459	0.008	0.008	0.000	0.000	0.000	0.000
210	A	218	PRO	0	0.005	0.030	24.981	-0.024	-0.024	0.000	0.000	0.000	0.000
211	A	219	THR	0	-0.014	-0.008	25.231	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	220	ILE	0	0.055	0.025	21.018	0.009	0.009	0.000	0.000	0.000	0.000
213	A	221	SER	0	0.007	-0.003	21.761	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	222	MET	0	0.007	-0.003	15.686	0.046	0.046	0.000	0.000	0.000	0.000
215	A	223	THR	0	-0.031	-0.028	18.714	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	224	GLY	0	-0.013	-0.003	19.483	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	225	VAL	0	0.011	0.038	19.504	0.016	0.016	0.000	0.000	0.000	0.000
218	A	226	ASN	0	-0.011	-0.026	13.510	0.009	0.009	0.000	0.000	0.000	0.000
219	A	227	PRO	0	0.049	0.047	17.097	0.063	0.063	0.000	0.000	0.000	0.000
220	A	228	THR	0	0.013	0.017	17.293	0.091	0.091	0.000	0.000	0.000	0.000
221	A	229	LEU	0	0.002	-0.014	17.258	-0.081	-0.081	0.000	0.000	0.000	0.000
222	A	230	LYS	1	0.929	0.968	19.790	-0.525	-0.525	0.000	0.000	0.000	0.000
223	A	231	ASP	-1	-0.833	-0.919	21.416	0.532	0.532	0.000	0.000	0.000	0.000
224	A	232	ILE	0	-0.052	-0.019	21.155	-0.040	-0.040	0.000	0.000	0.000	0.000
225	A	233	GLU	-1	-0.892	-0.959	24.277	0.367	0.367	0.000	0.000	0.000	0.000
226	A	234	GLY	0	-0.016	-0.006	26.190	-0.024	-0.024	0.000	0.000	0.000	0.000
227	A	235	ASP	-1	-0.946	-0.977	25.791	0.276	0.276	0.000	0.000	0.000	0.000
228	A	236	ILE	0	-0.114	-0.058	22.207	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	237	LEU	0	-0.002	0.001	26.735	-0.009	-0.009	0.000	0.000	0.000	0.000
230	A	238	ASP	-1	-0.807	-0.883	29.811	0.201	0.201	0.000	0.000	0.000	0.000
231	A	239	VAL	0	0.033	-0.007	33.264	0.003	0.003	0.000	0.000	0.000	0.000
232	A	240	LYS	1	0.856	0.934	36.161	-0.188	-0.188	0.000	0.000	0.000	0.000
233	A	241	GLU	-1	-0.883	-0.921	31.132	0.273	0.273	0.000	0.000	0.000	0.000
234	A	242	GLY	0	-0.042	-0.008	34.116	0.007	0.007	0.000	0.000	0.000	0.000
235	A	243	ILE	0	0.035	0.011	30.724	0.010	0.010	0.000	0.000	0.000	0.000
236	A	244	ASN	0	-0.028	-0.002	32.231	0.016	0.016	0.000	0.000	0.000	0.000
237	A	245	GLY	0	-0.012	-0.003	31.542	-0.007	-0.007	0.000	0.000	0.000	0.000
238	A	246	ASN	0	-0.064	-0.062	25.982	0.043	0.043	0.000	0.000	0.000	0.000
239	A	247	ASP	-1	-0.805	-0.901	29.025	0.266	0.266	0.000	0.000	0.000	0.000
240	A	248	VAL	0	0.039	0.042	25.391	-0.016	-0.016	0.000	0.000	0.000	0.000
241	A	249	MET	0	0.002	0.014	21.501	0.034	0.034	0.000	0.000	0.000	0.000
242	A	250	VAL	0	0.015	0.003	18.737	-0.039	-0.039	0.000	0.000	0.000	0.000
243	A	251	ILE	0	-0.005	0.008	18.512	0.053	0.053	0.000	0.000	0.000	0.000
244	A	252	CYS	0	-0.027	-0.005	15.057	-0.016	-0.016	0.000	0.000	0.000	0.000
245	A	253	GLN	0	-0.039	-0.036	12.814	-0.014	-0.014	0.000	0.000	0.000	0.000
246	A	254	GLY	0	-0.053	-0.031	14.760	-0.008	-0.008	0.000	0.000	0.000	0.000
247	A	255	ILE	0	-0.030	-0.004	11.402	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	256	GLU	-1	-0.909	-0.965	15.712	0.623	0.623	0.000	0.000	0.000	0.000
249	A	257	ILE	0	-0.064	-0.029	13.187	0.143	0.143	0.000	0.000	0.000	0.000
250	A	258	PRO	0	0.037	0.011	14.507	-0.084	-0.084	0.000	0.000	0.000	0.000
251	A	259	TRP	0	0.073	0.017	17.271	0.063	0.063	0.000	0.000	0.000	0.000
252	A	260	HIS	0	0.002	0.002	15.224	-0.115	-0.115	0.000	0.000	0.000	0.000
253	A	261	MET	0	-0.033	-0.002	9.940	0.098	0.098	0.000	0.000	0.000	0.000
254	A	262	LEU	0	0.018	0.007	12.039	-0.191	-0.191	0.000	0.000	0.000	0.000
255	A	263	LEU	0	0.046	0.018	13.462	0.145	0.145	0.000	0.000	0.000	0.000
256	A	264	TYR	0	0.015	0.003	7.931	-0.086	-0.086	0.000	0.000	0.000	0.000
257	A	265	ASP	-1	-0.839	-0.926	8.196	3.366	3.366	0.000	0.000	0.000	0.000
258	A	266	LEU	0	0.027	0.013	10.012	0.142	0.142	0.000	0.000	0.000	0.000
259	A	267	TYR	0	-0.001	-0.010	12.190	-0.106	-0.106	0.000	0.000	0.000	0.000
260	A	268	SER	0	-0.083	-0.053	8.676	0.100	0.100	0.000	0.000	0.000	0.000
261	A	269	LYS	1	0.817	0.902	4.487	-7.081	-6.922	-0.001	-0.015	-0.143	0.000
262	A	270	LEU	0	0.036	-0.003	9.015	-0.295	-0.295	0.000	0.000	0.000	0.000
263	A	271	ARG	1	0.875	0.966	11.656	-0.255	-0.255	0.000	0.000	0.000	0.000
264	A	272	SER	0	-0.003	0.000	14.103	-0.029	-0.029	0.000	0.000	0.000	0.000
265	A	273	PHE	0	-0.006	-0.022	16.722	-0.020	-0.020	0.000	0.000	0.000	0.000
266	A	274	ASP	-1	-0.803	-0.879	18.033	0.055	0.055	0.000	0.000	0.000	0.000
267	A	275	GLY	0	0.003	0.000	17.584	-0.012	-0.012	0.000	0.000	0.000	0.000
268	A	276	PHE	0	0.029	0.010	18.107	0.046	0.046	0.000	0.000	0.000	0.000
269	A	277	LEU	0	-0.012	0.005	15.038	0.005	0.005	0.000	0.000	0.000	0.000
270	A	278	TYR	0	-0.054	-0.064	18.067	-0.031	-0.031	0.000	0.000	0.000	0.000
271	A	279	ILE	0	-0.004	0.005	18.267	0.049	0.049	0.000	0.000	0.000	0.000
272	A	280	THR	0	-0.014	-0.016	20.487	-0.065	-0.065	0.000	0.000	0.000	0.000
273	A	281	LEU	0	-0.007	0.005	22.553	0.034	0.034	0.000	0.000	0.000	0.000
274	A	282	VAL	0	-0.027	-0.021	24.042	-0.039	-0.039	0.000	0.000	0.000	0.000
275	A	283	PRO	0	0.031	0.009	26.456	0.023	0.023	0.000	0.000	0.000	0.000
276	A	284	ILE	0	-0.023	0.014	25.314	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	285	LYS	1	0.846	0.909	28.157	-0.277	-0.277	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:HIS)