FMO DATABASE

FMODB ID: 892YY

Calculation Name: 2AN1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2AN1

Chain ID: A

ChEMBL ID:

UniProt ID: P65774

Base Structure: X-ray

Registration Date: 2023-09-21

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	282
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3805474.683508
FMO2-HF: Nuclear repulsion	3695124.728229
FMO2-HF: Total energy	-110349.955279
FMO2-MP2: Total energy	-110672.173204

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:4:HIS)

Summations of interaction energy for fragment #1(A:4: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.
-52.052	-50.392	21.453	-10.157	-12.957	0.03

Interaction energy analysis for fragmet #1(A:4:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.032 / q_NPA : 0.025

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	6	LYS	1	0.831	0.905	1.931	-42.399	-42.869	21.350	-9.516	-11.365	0.034
4	A	7	CYS	0	-0.015	-0.014	4.502	0.680	0.880	-0.001	-0.026	-0.174	0.000
5	A	8	ILE	0	-0.019	-0.004	6.018	-0.330	-0.330	0.000	0.000	0.000	0.000
6	A	9	GLY	0	0.036	0.010	9.538	0.528	0.528	0.000	0.000	0.000	0.000
7	A	10	ILE	0	-0.039	-0.002	13.298	-0.103	-0.103	0.000	0.000	0.000	0.000
8	A	11	VAL	0	0.006	-0.012	15.793	0.182	0.182	0.000	0.000	0.000	0.000
9	A	12	GLY	0	0.063	0.031	18.982	-0.016	-0.016	0.000	0.000	0.000	0.000
10	A	13	HIS	1	0.859	0.959	22.398	0.606	0.606	0.000	0.000	0.000	0.000
11	A	21	THR	0	0.037	0.011	24.110	-0.026	-0.026	0.000	0.000	0.000	0.000
12	A	22	THR	0	0.048	0.017	19.543	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	23	HIS	0	0.018	-0.004	18.756	-0.080	-0.080	0.000	0.000	0.000	0.000
14	A	24	GLU	-1	-0.825	-0.892	18.155	-0.596	-0.596	0.000	0.000	0.000	0.000
15	A	25	MET	0	-0.038	-0.014	18.098	0.011	0.011	0.000	0.000	0.000	0.000
16	A	26	LEU	0	0.009	0.005	13.630	-0.040	-0.040	0.000	0.000	0.000	0.000
17	A	27	TYR	0	0.039	0.006	13.951	-0.148	-0.148	0.000	0.000	0.000	0.000
18	A	28	ARG	1	0.824	0.904	13.985	0.501	0.501	0.000	0.000	0.000	0.000
19	A	29	TRP	0	0.094	0.046	10.304	-0.129	-0.129	0.000	0.000	0.000	0.000
20	A	30	LEU	0	0.012	-0.005	8.632	-0.066	-0.066	0.000	0.000	0.000	0.000
21	A	31	CYS	0	-0.026	-0.012	9.180	-0.208	-0.208	0.000	0.000	0.000	0.000
22	A	32	ASP	-1	-0.940	-0.973	10.874	-0.464	-0.464	0.000	0.000	0.000	0.000
23	A	33	GLN	0	-0.139	-0.073	7.885	0.383	0.383	0.000	0.000	0.000	0.000
24	A	34	GLY	0	-0.017	0.003	6.991	0.006	0.006	0.000	0.000	0.000	0.000
25	A	35	TYR	0	-0.054	-0.025	2.759	-0.853	-0.057	0.063	-0.226	-0.633	-0.001
26	A	36	GLU	-1	-0.874	-0.917	6.201	0.019	0.019	0.000	0.000	0.000	0.000
27	A	37	VAL	0	-0.016	-0.019	8.558	-0.621	-0.621	0.000	0.000	0.000	0.000
28	A	38	ILE	0	-0.013	0.001	11.385	0.358	0.358	0.000	0.000	0.000	0.000
29	A	39	VAL	0	-0.009	-0.006	14.743	-0.126	-0.126	0.000	0.000	0.000	0.000
30	A	40	GLU	-1	-0.793	-0.916	17.855	-0.589	-0.589	0.000	0.000	0.000	0.000
31	A	41	GLN	0	0.001	-0.011	20.394	0.058	0.058	0.000	0.000	0.000	0.000
32	A	42	GLN	0	-0.065	-0.036	23.433	0.079	0.079	0.000	0.000	0.000	0.000
33	A	43	ILE	0	0.014	0.018	19.958	0.030	0.030	0.000	0.000	0.000	0.000
34	A	44	ALA	0	0.018	0.006	21.885	0.020	0.020	0.000	0.000	0.000	0.000
35	A	45	HIS	0	0.006	0.017	23.734	0.037	0.037	0.000	0.000	0.000	0.000
36	A	46	GLU	-1	-0.886	-0.964	27.146	-0.482	-0.482	0.000	0.000	0.000	0.000
37	A	47	LEU	0	-0.051	-0.025	23.147	0.024	0.024	0.000	0.000	0.000	0.000
38	A	48	GLN	0	-0.102	-0.057	26.981	0.035	0.035	0.000	0.000	0.000	0.000
39	A	49	LEU	0	0.008	0.022	21.196	0.014	0.014	0.000	0.000	0.000	0.000
40	A	50	LYS	1	0.911	0.936	23.948	0.278	0.278	0.000	0.000	0.000	0.000
41	A	51	ASN	0	-0.048	-0.027	21.472	-0.013	-0.013	0.000	0.000	0.000	0.000
42	A	52	VAL	0	0.060	0.043	17.860	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	53	PRO	0	0.011	0.030	15.113	0.065	0.065	0.000	0.000	0.000	0.000
44	A	54	THR	0	-0.010	-0.025	17.776	-0.084	-0.084	0.000	0.000	0.000	0.000
45	A	55	GLY	0	0.064	0.033	19.482	0.047	0.047	0.000	0.000	0.000	0.000
46	A	56	THR	0	0.005	0.001	20.356	-0.045	-0.045	0.000	0.000	0.000	0.000
47	A	57	LEU	0	0.026	0.007	19.581	-0.061	-0.061	0.000	0.000	0.000	0.000
48	A	58	ALA	0	0.000	-0.002	19.592	-0.086	-0.086	0.000	0.000	0.000	0.000
49	A	59	GLU	-1	-0.830	-0.890	18.449	-0.660	-0.660	0.000	0.000	0.000	0.000
50	A	60	ILE	0	-0.028	-0.018	14.618	-0.076	-0.076	0.000	0.000	0.000	0.000
51	A	61	GLY	0	0.003	-0.018	14.919	-0.193	-0.193	0.000	0.000	0.000	0.000
52	A	62	GLN	0	-0.064	-0.033	15.863	-0.066	-0.066	0.000	0.000	0.000	0.000
53	A	63	GLN	0	-0.057	-0.027	14.293	0.076	0.076	0.000	0.000	0.000	0.000
54	A	64	ALA	0	-0.004	0.010	10.621	-0.073	-0.073	0.000	0.000	0.000	0.000
55	A	65	ASP	-1	-0.796	-0.882	6.612	-5.026	-5.026	0.000	0.000	0.000	0.000
56	A	66	LEU	0	-0.049	-0.029	7.365	0.020	0.020	0.000	0.000	0.000	0.000
57	A	67	ALA	0	0.008	0.010	9.595	0.278	0.278	0.000	0.000	0.000	0.000
58	A	68	VAL	0	0.010	0.000	11.615	0.059	0.059	0.000	0.000	0.000	0.000
59	A	69	VAL	0	-0.012	-0.027	14.292	0.178	0.178	0.000	0.000	0.000	0.000
60	A	70	VAL	0	0.017	0.011	17.897	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	71	GLY	0	0.033	0.024	20.414	0.072	0.072	0.000	0.000	0.000	0.000
62	A	72	GLY	0	-0.016	0.000	22.466	0.075	0.075	0.000	0.000	0.000	0.000
63	A	73	ASP	-1	-0.726	-0.852	23.104	-0.690	-0.690	0.000	0.000	0.000	0.000
64	A	74	GLY	0	0.012	0.010	24.143	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	75	ASN	0	-0.032	-0.029	23.310	0.054	0.054	0.000	0.000	0.000	0.000
66	A	76	MET	0	0.001	0.019	16.804	-0.035	-0.035	0.000	0.000	0.000	0.000
67	A	77	LEU	0	-0.020	-0.012	21.760	-0.017	-0.017	0.000	0.000	0.000	0.000
68	A	78	GLY	0	-0.052	-0.020	24.655	0.017	0.017	0.000	0.000	0.000	0.000
69	A	79	ALA	0	0.018	0.009	19.617	0.006	0.006	0.000	0.000	0.000	0.000
70	A	80	ALA	0	0.061	0.008	19.767	-0.022	-0.022	0.000	0.000	0.000	0.000
71	A	81	ARG	1	0.856	0.923	20.818	0.525	0.525	0.000	0.000	0.000	0.000
72	A	82	THR	0	-0.045	-0.009	21.389	0.064	0.064	0.000	0.000	0.000	0.000
73	A	83	LEU	0	0.029	0.003	16.199	0.015	0.015	0.000	0.000	0.000	0.000
74	A	84	ALA	0	0.009	0.003	17.546	-0.062	-0.062	0.000	0.000	0.000	0.000
75	A	85	ARG	1	0.864	0.948	19.202	0.576	0.576	0.000	0.000	0.000	0.000
76	A	86	TYR	0	-0.015	-0.012	16.565	0.094	0.094	0.000	0.000	0.000	0.000
77	A	87	ASP	-1	-0.946	-0.969	12.985	-1.378	-1.378	0.000	0.000	0.000	0.000
78	A	88	ILE	0	-0.013	0.021	11.351	-0.178	-0.178	0.000	0.000	0.000	0.000
79	A	89	ASN	0	-0.061	-0.032	7.608	0.491	0.491	0.000	0.000	0.000	0.000
80	A	90	VAL	0	0.000	-0.004	10.391	-0.038	-0.038	0.000	0.000	0.000	0.000
81	A	91	ILE	0	0.050	0.027	11.274	0.114	0.114	0.000	0.000	0.000	0.000
82	A	92	GLY	0	0.017	-0.005	13.755	0.026	0.026	0.000	0.000	0.000	0.000
83	A	93	ILE	0	-0.019	0.013	16.536	0.046	0.046	0.000	0.000	0.000	0.000
84	A	94	ASN	0	-0.005	-0.014	19.109	0.085	0.085	0.000	0.000	0.000	0.000
85	A	95	ARG	1	0.863	0.906	22.557	0.528	0.528	0.000	0.000	0.000	0.000
86	A	96	GLY	0	0.059	0.048	24.830	0.043	0.043	0.000	0.000	0.000	0.000
87	A	97	ASN	0	-0.046	-0.022	26.238	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	98	LEU	0	0.056	0.022	22.785	-0.031	-0.031	0.000	0.000	0.000	0.000
89	A	99	GLY	0	0.029	0.031	23.084	0.044	0.044	0.000	0.000	0.000	0.000
90	A	100	PHE	0	-0.021	-0.049	23.391	0.015	0.015	0.000	0.000	0.000	0.000
91	A	101	LEU	0	-0.050	-0.028	20.075	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	102	THR	0	-0.041	-0.031	18.640	-0.074	-0.074	0.000	0.000	0.000	0.000
93	A	103	ASP	-1	-0.797	-0.892	15.709	-1.013	-1.013	0.000	0.000	0.000	0.000
94	A	104	LEU	0	-0.009	0.005	13.496	0.070	0.070	0.000	0.000	0.000	0.000
95	A	105	ASP	-1	-0.809	-0.899	17.745	-0.561	-0.561	0.000	0.000	0.000	0.000
96	A	106	PRO	0	-0.027	-0.032	19.716	-0.064	-0.064	0.000	0.000	0.000	0.000
97	A	107	ASP	-1	-0.912	-0.949	20.943	-0.527	-0.527	0.000	0.000	0.000	0.000
98	A	108	ASN	0	-0.090	-0.061	19.169	0.046	0.046	0.000	0.000	0.000	0.000
99	A	109	ALA	0	-0.024	-0.001	16.656	-0.076	-0.076	0.000	0.000	0.000	0.000
100	A	110	LEU	0	0.010	0.000	14.218	-0.183	-0.183	0.000	0.000	0.000	0.000
101	A	111	GLN	0	0.014	0.017	13.122	-0.158	-0.158	0.000	0.000	0.000	0.000
102	A	112	GLN	0	0.031	0.004	13.051	-0.126	-0.126	0.000	0.000	0.000	0.000
103	A	113	LEU	0	-0.006	-0.005	9.789	-0.093	-0.093	0.000	0.000	0.000	0.000
104	A	114	SER	0	-0.026	-0.024	8.971	-0.656	-0.656	0.000	0.000	0.000	0.000
105	A	115	ASP	-1	-0.766	-0.837	8.014	-1.005	-1.005	0.000	0.000	0.000	0.000
106	A	116	VAL	0	-0.022	-0.019	7.708	0.068	0.068	0.000	0.000	0.000	0.000
107	A	117	LEU	0	-0.034	-0.022	5.052	-0.457	-0.457	0.000	0.000	0.000	0.000
108	A	118	GLU	-1	-0.908	-0.930	3.273	-3.486	-2.633	0.044	-0.366	-0.531	-0.003
109	A	119	GLY	0	-0.007	0.001	4.134	1.526	1.705	-0.001	-0.013	-0.165	0.000
110	A	120	ARG	1	0.729	0.823	4.858	0.493	0.516	-0.001	-0.001	-0.020	0.000
111	A	121	TYR	0	0.026	0.012	3.969	0.277	0.356	-0.001	-0.009	-0.069	0.000
112	A	122	ILE	0	-0.076	-0.030	9.194	0.309	0.309	0.000	0.000	0.000	0.000
113	A	123	SER	0	0.073	0.025	10.008	-0.139	-0.139	0.000	0.000	0.000	0.000
114	A	124	GLU	-1	-0.790	-0.849	12.475	-0.598	-0.598	0.000	0.000	0.000	0.000
115	A	125	LYS	1	0.871	0.925	14.961	0.977	0.977	0.000	0.000	0.000	0.000
116	A	126	ARG	1	0.792	0.900	17.606	0.825	0.825	0.000	0.000	0.000	0.000
117	A	127	PHE	0	-0.007	-0.009	20.513	-0.033	-0.033	0.000	0.000	0.000	0.000
118	A	128	LEU	0	-0.013	0.001	21.855	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	129	LEU	0	-0.004	0.002	25.478	0.030	0.030	0.000	0.000	0.000	0.000
120	A	130	GLU	-1	-0.833	-0.941	28.987	-0.390	-0.390	0.000	0.000	0.000	0.000
121	A	131	ALA	0	-0.020	-0.003	31.118	0.020	0.020	0.000	0.000	0.000	0.000
122	A	132	GLN	0	0.029	-0.001	34.770	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	133	VAL	0	0.025	0.023	37.221	0.010	0.010	0.000	0.000	0.000	0.000
124	A	134	CYS	0	-0.055	-0.052	40.330	0.000	0.000	0.000	0.000	0.000	0.000
125	A	135	GLN	0	0.009	0.002	42.913	0.007	0.007	0.000	0.000	0.000	0.000
126	A	136	GLN	0	0.031	0.014	46.087	0.000	0.000	0.000	0.000	0.000	0.000
127	A	137	ASP	-1	-0.839	-0.916	43.285	-0.173	-0.173	0.000	0.000	0.000	0.000
128	A	138	ARG	1	0.807	0.891	40.769	0.167	0.167	0.000	0.000	0.000	0.000
129	A	139	GLN	0	-0.012	0.019	40.277	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	140	LYS	1	0.931	0.948	37.715	0.227	0.227	0.000	0.000	0.000	0.000
131	A	141	ARG	1	0.796	0.878	38.155	0.209	0.209	0.000	0.000	0.000	0.000
132	A	142	ILE	0	0.036	0.022	32.443	0.006	0.006	0.000	0.000	0.000	0.000
133	A	143	SER	0	-0.042	-0.019	32.051	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	144	THR	0	0.022	0.011	27.067	0.010	0.010	0.000	0.000	0.000	0.000
135	A	145	ALA	0	-0.039	-0.014	28.446	0.004	0.004	0.000	0.000	0.000	0.000
136	A	146	ILE	0	0.011	-0.002	22.739	-0.014	-0.014	0.000	0.000	0.000	0.000
137	A	147	ASN	0	-0.059	-0.008	25.717	-0.029	-0.029	0.000	0.000	0.000	0.000
138	A	148	GLU	-1	-0.831	-0.933	28.404	-0.367	-0.367	0.000	0.000	0.000	0.000
139	A	149	VAL	0	0.014	0.004	31.885	-0.011	-0.011	0.000	0.000	0.000	0.000
140	A	150	VAL	0	-0.006	-0.012	34.636	0.011	0.011	0.000	0.000	0.000	0.000
141	A	151	LEU	0	0.015	0.024	38.127	0.000	0.000	0.000	0.000	0.000	0.000
142	A	152	HIS	1	0.837	0.898	39.938	0.246	0.246	0.000	0.000	0.000	0.000
143	A	153	PRO	0	0.055	0.035	44.171	0.000	0.000	0.000	0.000	0.000	0.000
144	A	154	GLY	0	0.030	0.039	45.861	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	155	LYS	1	0.804	0.894	47.110	0.158	0.158	0.000	0.000	0.000	0.000
146	A	156	VAL	0	0.054	0.024	46.096	0.002	0.002	0.000	0.000	0.000	0.000
147	A	157	ALA	0	0.002	0.016	47.973	0.008	0.008	0.000	0.000	0.000	0.000
148	A	158	HIS	0	-0.067	-0.041	50.059	0.015	0.015	0.000	0.000	0.000	0.000
149	A	159	MET	0	-0.007	0.012	50.434	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	160	ILE	0	-0.026	-0.011	46.184	0.004	0.004	0.000	0.000	0.000	0.000
151	A	161	GLU	-1	-0.861	-0.945	50.875	-0.132	-0.132	0.000	0.000	0.000	0.000
152	A	162	PHE	0	-0.046	-0.019	45.467	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	163	GLU	-1	-0.859	-0.907	48.766	-0.143	-0.143	0.000	0.000	0.000	0.000
154	A	164	VAL	0	-0.016	-0.020	42.969	-0.009	-0.009	0.000	0.000	0.000	0.000
155	A	165	TYR	0	-0.052	-0.044	44.134	0.010	0.010	0.000	0.000	0.000	0.000
156	A	166	ILE	0	0.020	-0.005	39.331	-0.013	-0.013	0.000	0.000	0.000	0.000
157	A	167	ASP	-1	-0.773	-0.843	38.090	-0.214	-0.214	0.000	0.000	0.000	0.000
158	A	168	GLU	-1	-0.845	-0.911	40.832	-0.175	-0.175	0.000	0.000	0.000	0.000
159	A	169	THR	0	-0.081	-0.029	44.058	0.011	0.011	0.000	0.000	0.000	0.000
160	A	170	PHE	0	-0.003	-0.009	45.525	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	171	ALA	0	-0.018	-0.001	45.152	0.003	0.003	0.000	0.000	0.000	0.000
162	A	172	PHE	0	-0.048	-0.031	43.890	0.004	0.004	0.000	0.000	0.000	0.000
163	A	173	SER	0	0.060	0.023	48.635	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	174	GLN	0	-0.052	-0.026	45.729	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	175	ARG	1	0.937	0.963	50.271	0.130	0.130	0.000	0.000	0.000	0.000
166	A	176	SER	0	-0.027	-0.018	46.745	0.002	0.002	0.000	0.000	0.000	0.000
167	A	177	ASP	-1	-0.817	-0.908	46.586	-0.183	-0.183	0.000	0.000	0.000	0.000
168	A	178	GLY	0	0.028	0.002	44.061	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	179	LEU	0	-0.068	-0.021	40.589	0.006	0.006	0.000	0.000	0.000	0.000
170	A	180	ILE	0	-0.005	0.012	35.835	-0.009	-0.009	0.000	0.000	0.000	0.000
171	A	181	ILE	0	0.026	0.009	34.111	0.010	0.010	0.000	0.000	0.000	0.000
172	A	182	SER	0	-0.013	-0.013	31.383	-0.017	-0.017	0.000	0.000	0.000	0.000
173	A	183	THR	0	0.023	-0.014	26.876	0.019	0.019	0.000	0.000	0.000	0.000
174	A	184	PRO	0	0.045	0.016	25.866	0.013	0.013	0.000	0.000	0.000	0.000
175	A	185	THR	0	-0.009	0.030	24.056	-0.012	-0.012	0.000	0.000	0.000	0.000
176	A	186	GLY	0	0.070	0.023	26.194	0.007	0.007	0.000	0.000	0.000	0.000
177	A	187	SER	0	-0.089	-0.036	29.132	0.025	0.025	0.000	0.000	0.000	0.000
178	A	188	THR	0	-0.038	-0.022	28.101	0.013	0.013	0.000	0.000	0.000	0.000
179	A	189	ALA	0	0.006	0.004	30.083	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	190	TYR	0	-0.009	-0.021	32.085	0.024	0.024	0.000	0.000	0.000	0.000
181	A	191	SER	0	0.027	0.000	33.655	0.027	0.027	0.000	0.000	0.000	0.000
182	A	192	LEU	0	0.002	0.013	33.226	0.016	0.016	0.000	0.000	0.000	0.000
183	A	193	SER	0	-0.049	-0.031	35.796	0.017	0.017	0.000	0.000	0.000	0.000
184	A	194	ALA	0	-0.044	-0.010	38.209	0.014	0.014	0.000	0.000	0.000	0.000
185	A	195	GLY	0	-0.021	-0.004	39.532	0.012	0.012	0.000	0.000	0.000	0.000
186	A	196	GLY	0	-0.031	-0.016	37.205	0.009	0.009	0.000	0.000	0.000	0.000
187	A	197	PRO	0	-0.046	-0.024	35.874	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	198	ILE	0	0.044	0.016	30.648	-0.012	-0.012	0.000	0.000	0.000	0.000
189	A	199	LEU	0	-0.020	-0.011	29.381	0.014	0.014	0.000	0.000	0.000	0.000
190	A	200	THR	0	-0.012	-0.002	25.926	-0.013	-0.013	0.000	0.000	0.000	0.000
191	A	201	PRO	0	0.005	-0.013	22.035	0.010	0.010	0.000	0.000	0.000	0.000
192	A	202	SER	0	0.009	0.007	21.419	-0.023	-0.023	0.000	0.000	0.000	0.000
193	A	203	LEU	0	-0.032	-0.003	23.086	0.016	0.016	0.000	0.000	0.000	0.000
194	A	204	ASP	-1	-0.764	-0.873	25.860	-0.409	-0.409	0.000	0.000	0.000	0.000
195	A	205	ALA	0	-0.061	-0.023	27.998	0.028	0.028	0.000	0.000	0.000	0.000
196	A	206	ILE	0	0.021	0.001	29.958	-0.029	-0.029	0.000	0.000	0.000	0.000
197	A	207	THR	0	-0.004	-0.008	32.404	0.021	0.021	0.000	0.000	0.000	0.000
198	A	208	LEU	0	0.002	0.009	35.213	-0.010	-0.010	0.000	0.000	0.000	0.000
199	A	209	VAL	0	0.012	-0.006	37.291	0.009	0.009	0.000	0.000	0.000	0.000
200	A	210	PRO	0	-0.008	0.008	40.055	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	211	MET	0	0.007	0.026	42.044	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	212	PHE	0	0.019	0.006	44.523	0.007	0.007	0.000	0.000	0.000	0.000
203	A	213	PRO	0	-0.008	0.001	46.623	0.005	0.005	0.000	0.000	0.000	0.000
204	A	214	HIS	0	0.031	-0.004	49.407	0.001	0.001	0.000	0.000	0.000	0.000
205	A	215	THR	0	-0.034	-0.010	51.139	0.006	0.006	0.000	0.000	0.000	0.000
206	A	216	LEU	0	0.068	0.033	51.172	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	217	SER	0	-0.022	0.000	51.653	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	218	ALA	0	0.010	0.011	47.479	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	219	ARG	1	0.838	0.900	44.393	0.161	0.161	0.000	0.000	0.000	0.000
210	A	220	PRO	0	0.033	0.013	39.524	0.000	0.000	0.000	0.000	0.000	0.000
211	A	221	LEU	0	-0.016	0.013	40.095	0.008	0.008	0.000	0.000	0.000	0.000
212	A	222	VAL	0	-0.014	-0.009	34.451	-0.013	-0.013	0.000	0.000	0.000	0.000
213	A	223	ILE	0	0.009	0.012	35.420	0.015	0.015	0.000	0.000	0.000	0.000
214	A	224	ASN	0	0.068	0.027	31.706	-0.034	-0.034	0.000	0.000	0.000	0.000
215	A	225	SER	0	-0.004	-0.008	28.836	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	226	SER	0	-0.041	-0.032	30.545	-0.014	-0.014	0.000	0.000	0.000	0.000
217	A	227	SER	0	-0.080	-0.042	31.970	0.005	0.005	0.000	0.000	0.000	0.000
218	A	228	THR	0	-0.078	-0.049	34.255	-0.015	-0.015	0.000	0.000	0.000	0.000
219	A	229	ILE	0	-0.001	-0.009	36.465	0.011	0.011	0.000	0.000	0.000	0.000
220	A	230	ARG	1	0.753	0.855	39.065	0.175	0.175	0.000	0.000	0.000	0.000
221	A	231	LEU	0	-0.013	-0.002	40.699	0.005	0.005	0.000	0.000	0.000	0.000
222	A	232	ARG	1	0.844	0.902	44.127	0.157	0.157	0.000	0.000	0.000	0.000
223	A	233	PHE	0	0.051	0.013	43.998	0.000	0.000	0.000	0.000	0.000	0.000
224	A	234	SER	0	-0.038	-0.018	50.121	0.006	0.006	0.000	0.000	0.000	0.000
225	A	235	HIS	0	0.028	0.015	52.434	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	236	ARG	1	0.836	0.888	54.868	0.118	0.118	0.000	0.000	0.000	0.000
227	A	237	ARG	1	0.871	0.926	52.473	0.153	0.153	0.000	0.000	0.000	0.000
228	A	238	SER	0	-0.041	-0.043	48.686	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	239	ASP	-1	-0.819	-0.890	49.901	-0.157	-0.157	0.000	0.000	0.000	0.000
230	A	240	LEU	0	-0.008	0.014	46.400	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	241	GLU	-1	-0.864	-0.951	42.260	-0.225	-0.225	0.000	0.000	0.000	0.000
232	A	242	ILE	0	0.012	0.003	36.895	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	243	SER	0	0.044	0.037	36.404	0.005	0.005	0.000	0.000	0.000	0.000
234	A	244	CYS	0	-0.037	-0.019	31.798	0.006	0.006	0.000	0.000	0.000	0.000
235	A	245	ASP	-1	-0.688	-0.832	27.670	-0.531	-0.531	0.000	0.000	0.000	0.000
236	A	246	SER	0	-0.033	-0.023	30.512	0.013	0.013	0.000	0.000	0.000	0.000
237	A	247	GLN	0	-0.022	0.007	30.187	-0.021	-0.021	0.000	0.000	0.000	0.000
238	A	248	ILE	0	0.015	0.001	33.473	0.014	0.014	0.000	0.000	0.000	0.000
239	A	249	ALA	0	-0.026	0.001	37.021	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	250	LEU	0	-0.020	-0.007	35.703	0.004	0.004	0.000	0.000	0.000	0.000
241	A	251	PRO	0	0.021	0.018	40.253	0.001	0.001	0.000	0.000	0.000	0.000
242	A	252	ILE	0	0.003	0.000	42.924	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	253	GLN	0	-0.078	-0.038	44.769	0.008	0.008	0.000	0.000	0.000	0.000
244	A	254	GLU	-1	-0.784	-0.890	48.239	-0.130	-0.130	0.000	0.000	0.000	0.000
245	A	255	GLY	0	0.018	0.010	50.796	0.003	0.003	0.000	0.000	0.000	0.000
246	A	256	GLU	-1	-0.800	-0.841	44.792	-0.197	-0.197	0.000	0.000	0.000	0.000
247	A	257	ASP	-1	-0.718	-0.816	44.454	-0.168	-0.168	0.000	0.000	0.000	0.000
248	A	258	VAL	0	-0.027	-0.027	39.369	-0.007	-0.007	0.000	0.000	0.000	0.000
249	A	259	LEU	0	0.004	0.013	37.506	0.007	0.007	0.000	0.000	0.000	0.000
250	A	260	ILE	0	-0.038	-0.023	34.162	-0.014	-0.014	0.000	0.000	0.000	0.000
251	A	261	ARG	1	0.834	0.883	30.016	0.353	0.353	0.000	0.000	0.000	0.000
252	A	262	ARG	1	0.858	0.920	25.633	0.378	0.378	0.000	0.000	0.000	0.000
253	A	263	CYS	0	-0.075	-0.021	25.560	0.025	0.025	0.000	0.000	0.000	0.000
254	A	264	ASP	-1	-0.832	-0.886	25.974	-0.379	-0.379	0.000	0.000	0.000	0.000
255	A	265	TYR	0	-0.032	-0.020	21.521	0.008	0.008	0.000	0.000	0.000	0.000
256	A	266	HIS	0	0.035	0.003	17.457	-0.018	-0.018	0.000	0.000	0.000	0.000
257	A	267	LEU	0	0.038	0.022	16.978	-0.061	-0.061	0.000	0.000	0.000	0.000
258	A	268	ASN	0	0.027	0.036	12.729	0.123	0.123	0.000	0.000	0.000	0.000
259	A	269	LEU	0	-0.034	-0.013	12.808	-0.222	-0.222	0.000	0.000	0.000	0.000
260	A	270	ILE	0	-0.021	-0.007	7.967	0.086	0.086	0.000	0.000	0.000	0.000
261	A	271	HIS	1	0.785	0.855	11.960	1.108	1.108	0.000	0.000	0.000	0.000
262	A	272	PRO	0	0.118	0.049	11.683	-0.103	-0.103	0.000	0.000	0.000	0.000
263	A	273	LYS	1	0.825	0.914	10.676	0.816	0.816	0.000	0.000	0.000	0.000
264	A	274	ASP	-1	-0.915	-0.950	13.977	-0.616	-0.616	0.000	0.000	0.000	0.000
265	A	275	TYR	0	-0.089	-0.054	16.436	0.056	0.056	0.000	0.000	0.000	0.000
266	A	276	SER	0	0.017	-0.005	18.158	0.045	0.045	0.000	0.000	0.000	0.000
267	A	277	TYR	0	0.044	0.016	21.669	0.027	0.027	0.000	0.000	0.000	0.000
268	A	278	PHE	0	0.083	0.031	23.412	0.015	0.015	0.000	0.000	0.000	0.000
269	A	279	ASN	0	0.039	0.043	24.754	0.052	0.052	0.000	0.000	0.000	0.000
270	A	280	THR	0	0.022	0.031	22.506	0.028	0.028	0.000	0.000	0.000	0.000
271	A	281	LEU	0	-0.003	0.008	25.651	0.013	0.013	0.000	0.000	0.000	0.000
272	A	282	SER	0	-0.017	-0.030	28.483	0.017	0.017	0.000	0.000	0.000	0.000
273	A	283	THR	0	-0.035	-0.035	28.255	0.027	0.027	0.000	0.000	0.000	0.000
274	A	284	LYS	1	0.799	0.896	26.312	0.492	0.492	0.000	0.000	0.000	0.000
275	A	285	LEU	0	-0.016	0.002	30.563	0.008	0.008	0.000	0.000	0.000	0.000
276	A	286	GLY	0	-0.008	0.009	33.513	0.018	0.018	0.000	0.000	0.000	0.000
277	A	287	TRP	0	-0.041	-0.017	32.479	0.012	0.012	0.000	0.000	0.000	0.000
278	A	288	SER	0	0.021	-0.003	34.642	-0.007	-0.007	0.000	0.000	0.000	0.000
279	A	289	LYS	1	0.884	0.937	29.531	0.301	0.301	0.000	0.000	0.000	0.000
280	A	290	LYS	1	0.936	0.954	30.382	0.217	0.217	0.000	0.000	0.000	0.000
281	A	291	LEU	0	0.040	0.025	35.121	0.000	0.000	0.000	0.000	0.000	0.000
282	A	292	PHE	0	-0.001	0.017	37.602	0.009	0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:HIS)