FMO DATABASE

FMODB ID: K9L53

Calculation Name: 3F3F-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3F3F

Chain ID: A

ChEMBL ID:

UniProt ID: P46673

Base Structure: X-ray

Registration Date: 2023-09-19

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	OptHSide
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	308
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4628222.650997
FMO2-HF: Nuclear repulsion	4505845.108224
FMO2-HF: Total energy	-122377.542772
FMO2-MP2: Total energy	-122733.889266

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:1:HIS)

Summations of interaction energy for fragment #1(A:1: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.
-17.98	-15.946	12.293	-5.915	-8.412	0.018

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.048 / 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	2	GLN	0	-0.041	-0.015	2.003	-9.702	-9.193	12.231	-5.150	-7.590	0.023
4	A	3	PRO	0	-0.003	-0.019	4.835	-1.372	-1.356	-0.001	-0.006	-0.009	0.000
5	A	4	PHE	0	-0.007	0.004	7.530	-0.038	-0.038	0.000	0.000	0.000	0.000
6	A	5	ASP	-1	-0.900	-0.937	9.788	0.283	0.283	0.000	0.000	0.000	0.000
7	A	6	SER	0	-0.016	-0.012	13.455	-0.084	-0.084	0.000	0.000	0.000	0.000
8	A	7	GLY	0	0.056	0.011	15.817	-0.047	-0.047	0.000	0.000	0.000	0.000
9	A	8	HIS	0	-0.137	-0.090	18.237	-0.024	-0.024	0.000	0.000	0.000	0.000
10	A	9	ASP	-1	-0.927	-0.946	20.912	0.053	0.053	0.000	0.000	0.000	0.000
11	A	10	ASP	-1	-0.916	-0.967	23.654	0.084	0.084	0.000	0.000	0.000	0.000
12	A	11	LEU	0	-0.039	-0.031	23.239	0.002	0.002	0.000	0.000	0.000	0.000
13	A	12	VAL	0	-0.014	-0.026	19.207	-0.018	-0.018	0.000	0.000	0.000	0.000
14	A	13	HIS	0	-0.072	-0.028	22.349	0.022	0.022	0.000	0.000	0.000	0.000
15	A	14	ASP	-1	-0.860	-0.941	22.893	0.052	0.052	0.000	0.000	0.000	0.000
16	A	15	VAL	0	-0.028	-0.018	16.503	-0.015	-0.015	0.000	0.000	0.000	0.000
17	A	16	VAL	0	-0.034	-0.008	19.650	0.013	0.013	0.000	0.000	0.000	0.000
18	A	17	TYR	0	0.011	0.009	12.336	0.013	0.013	0.000	0.000	0.000	0.000
19	A	18	ASP	-1	-0.776	-0.888	17.364	-0.168	-0.168	0.000	0.000	0.000	0.000
20	A	19	PHE	0	-0.022	-0.026	19.409	0.013	0.013	0.000	0.000	0.000	0.000
21	A	20	TYR	0	-0.038	-0.036	17.454	0.016	0.016	0.000	0.000	0.000	0.000
22	A	21	GLY	0	-0.008	0.017	15.246	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	22	ARG	1	0.867	0.936	9.319	0.511	0.511	0.000	0.000	0.000	0.000
24	A	23	HIS	0	-0.030	-0.010	13.479	-0.090	-0.090	0.000	0.000	0.000	0.000
25	A	24	VAL	0	-0.002	0.000	14.068	0.043	0.043	0.000	0.000	0.000	0.000
26	A	25	ALA	0	-0.010	0.016	16.455	-0.020	-0.020	0.000	0.000	0.000	0.000
27	A	26	THR	0	-0.027	-0.021	17.900	0.026	0.026	0.000	0.000	0.000	0.000
28	A	27	CYS	0	0.017	0.027	20.294	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	28	SER	0	0.003	-0.005	22.768	0.013	0.013	0.000	0.000	0.000	0.000
30	A	29	SER	0	0.082	0.049	24.719	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	30	ASP	-1	-0.781	-0.842	24.119	0.020	0.020	0.000	0.000	0.000	0.000
32	A	31	GLN	0	-0.036	-0.014	27.454	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	32	HIS	0	-0.004	-0.004	24.318	-0.017	-0.017	0.000	0.000	0.000	0.000
34	A	33	ILE	0	-0.008	-0.007	23.149	0.010	0.010	0.000	0.000	0.000	0.000
35	A	34	LYS	1	0.869	0.939	18.638	0.032	0.032	0.000	0.000	0.000	0.000
36	A	35	VAL	0	0.004	0.005	18.020	0.008	0.008	0.000	0.000	0.000	0.000
37	A	36	PHE	0	0.003	0.004	12.309	-0.017	-0.017	0.000	0.000	0.000	0.000
38	A	37	LYS	1	0.910	0.932	12.490	0.460	0.460	0.000	0.000	0.000	0.000
39	A	38	LEU	0	-0.022	-0.002	6.646	-0.079	-0.079	0.000	0.000	0.000	0.000
40	A	39	ASP	-1	-0.775	-0.881	8.432	-0.641	-0.641	0.000	0.000	0.000	0.000
41	A	40	LYS	1	0.863	0.925	8.189	0.096	0.096	0.000	0.000	0.000	0.000
42	A	41	ASP	-1	-0.924	-0.950	8.688	-0.365	-0.365	0.000	0.000	0.000	0.000
43	A	42	THR	0	-0.077	-0.045	5.789	0.152	0.152	0.000	0.000	0.000	0.000
44	A	43	SER	0	-0.035	-0.014	3.207	-0.272	0.007	0.020	-0.063	-0.236	0.000
45	A	44	ASN	0	-0.013	-0.011	3.234	-6.109	-4.954	0.044	-0.693	-0.506	-0.005
46	A	45	TRP	0	-0.031	-0.017	5.131	0.726	0.801	-0.001	-0.003	-0.071	0.000
47	A	46	GLU	-1	-0.936	-0.974	8.564	-0.758	-0.758	0.000	0.000	0.000	0.000
48	A	47	LEU	0	-0.061	-0.029	11.225	0.065	0.065	0.000	0.000	0.000	0.000
49	A	48	SER	0	-0.048	-0.051	14.915	0.006	0.006	0.000	0.000	0.000	0.000
50	A	49	ASP	-1	-0.742	-0.904	17.200	-0.099	-0.099	0.000	0.000	0.000	0.000
51	A	50	SER	0	0.001	0.020	20.244	0.008	0.008	0.000	0.000	0.000	0.000
52	A	51	TRP	0	0.017	0.007	22.094	0.000	0.000	0.000	0.000	0.000	0.000
53	A	52	ARG	1	0.887	0.946	25.831	0.009	0.009	0.000	0.000	0.000	0.000
54	A	53	ALA	0	-0.018	-0.013	28.399	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	54	HIS	0	-0.070	-0.048	30.216	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	55	ASP	-1	-0.856	-0.916	32.680	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	56	SER	0	-0.046	-0.026	34.066	0.005	0.005	0.000	0.000	0.000	0.000
58	A	57	SER	0	-0.010	-0.017	29.764	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	58	ILE	0	-0.056	-0.024	27.528	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	59	VAL	0	0.003	0.008	27.540	0.004	0.004	0.000	0.000	0.000	0.000
61	A	60	ALA	0	-0.006	0.005	27.384	0.006	0.006	0.000	0.000	0.000	0.000
62	A	61	ILE	0	0.010	-0.003	23.037	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	62	ASP	-1	-0.802	-0.903	24.914	0.008	0.008	0.000	0.000	0.000	0.000
64	A	63	TRP	0	0.016	0.008	18.911	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	64	ALA	0	-0.007	0.014	25.012	0.010	0.010	0.000	0.000	0.000	0.000
66	A	65	SER	0	-0.061	-0.055	26.070	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	66	PRO	0	0.057	0.007	23.641	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	67	GLU	-1	-0.938	-0.938	26.229	-0.030	-0.030	0.000	0.000	0.000	0.000
69	A	68	TYR	0	-0.032	-0.040	29.306	0.006	0.006	0.000	0.000	0.000	0.000
70	A	69	GLY	0	0.047	0.041	28.403	0.001	0.001	0.000	0.000	0.000	0.000
71	A	70	ARG	1	0.781	0.869	18.944	0.174	0.174	0.000	0.000	0.000	0.000
72	A	71	ILE	0	0.039	0.016	25.970	0.002	0.002	0.000	0.000	0.000	0.000
73	A	72	ILE	0	0.000	0.011	22.254	0.002	0.002	0.000	0.000	0.000	0.000
74	A	73	ALA	0	-0.009	-0.003	26.667	0.003	0.003	0.000	0.000	0.000	0.000
75	A	74	SER	0	0.003	-0.015	27.968	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	75	ALA	0	0.005	0.007	29.605	0.000	0.000	0.000	0.000	0.000	0.000
77	A	76	SER	0	0.051	0.021	31.035	0.003	0.003	0.000	0.000	0.000	0.000
78	A	77	TYR	0	0.013	0.001	33.188	0.001	0.001	0.000	0.000	0.000	0.000
79	A	78	ASP	-1	-0.781	-0.866	35.477	0.006	0.006	0.000	0.000	0.000	0.000
80	A	79	LYS	1	0.818	0.894	37.457	-0.021	-0.021	0.000	0.000	0.000	0.000
81	A	80	THR	0	-0.016	-0.007	36.474	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	81	VAL	0	0.036	0.001	33.226	0.002	0.002	0.000	0.000	0.000	0.000
83	A	82	LYS	1	0.800	0.911	32.175	0.005	0.005	0.000	0.000	0.000	0.000
84	A	83	LEU	0	0.040	0.027	31.166	0.000	0.000	0.000	0.000	0.000	0.000
85	A	84	TRP	0	-0.020	-0.012	27.761	0.000	0.000	0.000	0.000	0.000	0.000
86	A	85	GLU	-1	-0.863	-0.948	28.320	-0.058	-0.058	0.000	0.000	0.000	0.000
87	A	86	GLU	-1	-0.830	-0.878	21.729	-0.169	-0.169	0.000	0.000	0.000	0.000
88	A	87	ASP	-1	-0.803	-0.897	26.288	-0.080	-0.080	0.000	0.000	0.000	0.000
89	A	88	PRO	0	-0.089	-0.067	24.706	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	89	ASP	-1	-0.938	-0.952	25.495	-0.104	-0.104	0.000	0.000	0.000	0.000
91	A	90	GLN	0	-0.062	-0.030	26.089	0.006	0.006	0.000	0.000	0.000	0.000
92	A	91	GLU	-1	-0.944	-0.965	23.420	-0.139	-0.139	0.000	0.000	0.000	0.000
93	A	92	GLU	-1	-0.782	-0.852	17.249	-0.306	-0.306	0.000	0.000	0.000	0.000
94	A	93	CYS	0	-0.074	-0.037	18.411	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	94	SER	0	-0.033	-0.021	21.240	0.021	0.021	0.000	0.000	0.000	0.000
96	A	95	GLY	0	-0.035	-0.021	24.154	0.014	0.014	0.000	0.000	0.000	0.000
97	A	96	ARG	1	0.849	0.922	25.880	0.094	0.094	0.000	0.000	0.000	0.000
98	A	97	ARG	1	0.827	0.915	21.647	0.162	0.162	0.000	0.000	0.000	0.000
99	A	98	TRP	0	0.033	0.013	21.753	0.005	0.005	0.000	0.000	0.000	0.000
100	A	99	ASN	0	0.012	0.010	27.169	0.004	0.004	0.000	0.000	0.000	0.000
101	A	100	LYS	1	0.859	0.936	30.985	0.022	0.022	0.000	0.000	0.000	0.000
102	A	101	LEU	0	-0.020	-0.009	31.886	0.002	0.002	0.000	0.000	0.000	0.000
103	A	102	CYS	0	-0.022	-0.012	34.870	0.004	0.004	0.000	0.000	0.000	0.000
104	A	103	THR	0	-0.068	-0.056	35.755	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	104	LEU	0	0.060	0.051	36.808	0.000	0.000	0.000	0.000	0.000	0.000
106	A	105	ASN	0	0.009	-0.020	39.317	0.000	0.000	0.000	0.000	0.000	0.000
107	A	106	ASP	-1	-0.829	-0.886	41.922	0.004	0.004	0.000	0.000	0.000	0.000
108	A	107	SER	0	-0.040	0.006	40.532	0.002	0.002	0.000	0.000	0.000	0.000
109	A	108	LYS	1	1.000	0.996	42.585	-0.017	-0.017	0.000	0.000	0.000	0.000
110	A	109	GLY	0	-0.057	-0.032	42.322	0.001	0.001	0.000	0.000	0.000	0.000
111	A	110	SER	0	-0.019	-0.010	36.930	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	111	LEU	0	-0.022	-0.013	35.470	0.002	0.002	0.000	0.000	0.000	0.000
113	A	112	TYR	0	0.019	-0.008	33.204	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	113	SER	0	0.009	-0.003	30.715	0.002	0.002	0.000	0.000	0.000	0.000
115	A	114	VAL	0	0.033	0.002	29.947	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	115	LYS	1	0.790	0.912	25.607	-0.018	-0.018	0.000	0.000	0.000	0.000
117	A	116	PHE	0	0.053	0.029	28.178	0.001	0.001	0.000	0.000	0.000	0.000
118	A	117	ALA	0	-0.046	-0.015	31.017	0.005	0.005	0.000	0.000	0.000	0.000
119	A	118	PRO	0	-0.030	-0.023	31.037	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	119	ALA	0	0.115	0.052	30.221	0.000	0.000	0.000	0.000	0.000	0.000
121	A	120	HIS	0	-0.094	-0.022	32.282	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	121	LEU	0	-0.075	-0.047	35.258	0.003	0.003	0.000	0.000	0.000	0.000
123	A	122	GLY	0	0.035	0.031	35.834	0.001	0.001	0.000	0.000	0.000	0.000
124	A	123	LEU	0	-0.030	-0.002	33.134	0.001	0.001	0.000	0.000	0.000	0.000
125	A	124	LYS	1	0.865	0.941	34.490	0.001	0.001	0.000	0.000	0.000	0.000
126	A	125	LEU	0	-0.012	0.000	33.404	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	126	ALA	0	-0.006	-0.003	34.301	0.002	0.002	0.000	0.000	0.000	0.000
128	A	127	CYS	0	0.028	0.006	34.419	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	128	LEU	0	-0.013	0.004	36.031	0.000	0.000	0.000	0.000	0.000	0.000
130	A	129	GLY	0	0.080	0.033	36.678	0.002	0.002	0.000	0.000	0.000	0.000
131	A	130	ASN	0	0.010	0.010	38.912	0.000	0.000	0.000	0.000	0.000	0.000
132	A	131	ASP	-1	-0.866	-0.927	41.366	0.021	0.021	0.000	0.000	0.000	0.000
133	A	132	GLY	0	0.009	0.010	42.566	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	133	ILE	0	-0.093	-0.056	43.000	0.000	0.000	0.000	0.000	0.000	0.000
135	A	134	LEU	0	-0.001	0.020	38.543	0.000	0.000	0.000	0.000	0.000	0.000
136	A	135	ARG	1	0.820	0.890	39.840	-0.014	-0.014	0.000	0.000	0.000	0.000
137	A	136	LEU	0	-0.028	-0.008	38.402	0.000	0.000	0.000	0.000	0.000	0.000
138	A	137	TYR	0	-0.036	-0.064	38.077	0.001	0.001	0.000	0.000	0.000	0.000
139	A	138	ASP	-1	-0.777	-0.874	38.297	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	139	ALA	0	-0.010	0.014	37.045	0.000	0.000	0.000	0.000	0.000	0.000
141	A	140	LEU	0	-0.043	-0.038	39.081	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	141	GLU	-1	-0.892	-0.933	41.842	-0.017	-0.017	0.000	0.000	0.000	0.000
143	A	142	PRO	0	-0.048	-0.034	36.744	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	143	SER	0	-0.010	0.004	36.860	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	144	ASP	-1	-0.858	-0.916	38.260	-0.028	-0.028	0.000	0.000	0.000	0.000
146	A	145	LEU	0	0.110	0.063	32.779	0.004	0.004	0.000	0.000	0.000	0.000
147	A	146	ARG	1	0.854	0.893	36.142	0.033	0.033	0.000	0.000	0.000	0.000
148	A	147	SER	0	-0.035	-0.012	38.864	0.003	0.003	0.000	0.000	0.000	0.000
149	A	148	TRP	0	-0.055	-0.034	34.162	0.002	0.002	0.000	0.000	0.000	0.000
150	A	149	THR	0	0.000	0.011	40.565	0.002	0.002	0.000	0.000	0.000	0.000
151	A	150	LEU	0	-0.024	-0.010	42.088	0.000	0.000	0.000	0.000	0.000	0.000
152	A	151	THR	0	-0.063	-0.073	41.929	0.000	0.000	0.000	0.000	0.000	0.000
153	A	152	SER	0	-0.061	-0.047	43.716	0.002	0.002	0.000	0.000	0.000	0.000
154	A	153	GLU	-1	-0.828	-0.911	43.824	0.011	0.011	0.000	0.000	0.000	0.000
155	A	154	MET	0	-0.071	-0.020	44.129	0.001	0.001	0.000	0.000	0.000	0.000
156	A	155	LYS	1	0.956	0.976	44.941	-0.018	-0.018	0.000	0.000	0.000	0.000
157	A	156	VAL	0	-0.007	0.014	41.448	0.001	0.001	0.000	0.000	0.000	0.000
158	A	157	LEU	0	-0.007	0.001	42.739	0.001	0.001	0.000	0.000	0.000	0.000
159	A	158	SER	0	-0.023	-0.023	46.189	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	159	ILE	0	-0.045	-0.037	49.524	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	160	PRO	0	0.038	0.032	45.589	0.002	0.002	0.000	0.000	0.000	0.000
162	A	161	PRO	0	0.017	0.006	46.730	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	162	ALA	0	-0.011	-0.005	46.771	0.002	0.002	0.000	0.000	0.000	0.000
164	A	163	ASN	0	-0.038	-0.012	46.473	0.000	0.000	0.000	0.000	0.000	0.000
165	A	164	HIS	0	-0.005	-0.014	42.837	0.001	0.001	0.000	0.000	0.000	0.000
166	A	165	LEU	0	0.072	0.040	38.556	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	166	GLN	0	-0.062	-0.027	38.032	0.002	0.002	0.000	0.000	0.000	0.000
168	A	167	SER	0	-0.015	-0.015	37.627	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	168	ASP	-1	-0.809	-0.900	33.191	0.080	0.080	0.000	0.000	0.000	0.000
170	A	169	PHE	0	-0.035	-0.025	34.776	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	170	CYS	0	-0.020	0.016	31.824	0.003	0.003	0.000	0.000	0.000	0.000
172	A	171	LEU	0	0.011	0.011	32.124	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	172	SER	0	0.043	0.024	29.692	0.004	0.004	0.000	0.000	0.000	0.000
174	A	173	TRP	0	0.023	0.013	31.638	0.002	0.002	0.000	0.000	0.000	0.000
175	A	174	CYS	0	-0.025	-0.005	31.938	0.004	0.004	0.000	0.000	0.000	0.000
176	A	175	PRO	0	-0.015	-0.021	29.173	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	176	SER	0	-0.040	-0.023	31.334	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	177	ARG	1	1.038	1.021	32.481	0.003	0.003	0.000	0.000	0.000	0.000
179	A	178	PHE	0	-0.050	-0.027	34.341	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	179	SER	0	-0.001	0.001	37.489	0.003	0.003	0.000	0.000	0.000	0.000
181	A	180	PRO	0	-0.023	-0.001	38.960	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	181	GLU	-1	-0.759	-0.866	38.630	0.011	0.011	0.000	0.000	0.000	0.000
183	A	182	LYS	1	0.840	0.915	38.050	-0.027	-0.027	0.000	0.000	0.000	0.000
184	A	183	LEU	0	-0.027	0.002	35.954	0.000	0.000	0.000	0.000	0.000	0.000
185	A	184	ALA	0	-0.006	0.003	34.816	0.001	0.001	0.000	0.000	0.000	0.000
186	A	185	VAL	0	0.018	0.003	35.794	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	186	SER	0	0.000	0.012	34.995	0.000	0.000	0.000	0.000	0.000	0.000
188	A	187	ALA	0	0.012	-0.001	37.434	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	188	LEU	0	-0.002	0.000	38.532	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	189	GLU	-1	-0.857	-0.928	38.697	0.061	0.061	0.000	0.000	0.000	0.000
191	A	190	GLN	0	-0.045	-0.013	40.805	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	191	ALA	0	0.099	0.031	38.033	0.002	0.002	0.000	0.000	0.000	0.000
193	A	192	ILE	0	-0.117	-0.057	39.786	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	193	ILE	0	0.026	0.013	38.685	0.000	0.000	0.000	0.000	0.000	0.000
195	A	194	TYR	0	0.029	0.008	40.422	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	195	GLN	0	-0.004	-0.017	41.070	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	196	ARG	1	0.838	0.914	42.172	-0.009	-0.009	0.000	0.000	0.000	0.000
198	A	197	GLY	0	0.046	0.029	44.765	0.001	0.001	0.000	0.000	0.000	0.000
199	A	198	LYS	1	0.941	0.947	48.273	-0.014	-0.014	0.000	0.000	0.000	0.000
200	A	199	ASP	-1	-0.803	-0.879	50.655	0.011	0.011	0.000	0.000	0.000	0.000
201	A	200	GLY	0	0.046	0.033	47.536	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	201	LYS	1	0.871	0.940	47.454	-0.011	-0.011	0.000	0.000	0.000	0.000
203	A	202	LEU	0	0.007	0.004	42.017	0.001	0.001	0.000	0.000	0.000	0.000
204	A	203	HIS	0	-0.007	-0.021	45.844	0.001	0.001	0.000	0.000	0.000	0.000
205	A	204	VAL	0	-0.015	-0.015	45.010	0.001	0.001	0.000	0.000	0.000	0.000
206	A	205	ALA	0	-0.004	0.000	44.184	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	206	ALA	0	0.005	-0.007	43.310	0.001	0.001	0.000	0.000	0.000	0.000
208	A	207	LYS	1	0.899	0.946	42.796	-0.038	-0.038	0.000	0.000	0.000	0.000
209	A	208	LEU	0	0.001	0.025	36.808	0.000	0.000	0.000	0.000	0.000	0.000
210	A	209	PRO	0	-0.011	-0.015	40.653	0.003	0.003	0.000	0.000	0.000	0.000
211	A	210	GLY	0	0.041	0.000	41.464	0.002	0.002	0.000	0.000	0.000	0.000
212	A	211	HIS	0	-0.023	0.032	36.632	0.007	0.007	0.000	0.000	0.000	0.000
213	A	212	LYS	1	0.932	0.967	39.811	-0.070	-0.070	0.000	0.000	0.000	0.000
214	A	213	SER	0	0.066	0.024	37.824	0.003	0.003	0.000	0.000	0.000	0.000
215	A	214	LEU	0	-0.007	0.010	36.188	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	215	ILE	0	-0.030	-0.031	33.815	0.007	0.007	0.000	0.000	0.000	0.000
217	A	216	ARG	1	0.811	0.888	30.048	-0.103	-0.103	0.000	0.000	0.000	0.000
218	A	217	SER	0	0.062	0.030	27.556	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	218	ILE	0	-0.011	-0.026	30.054	0.001	0.001	0.000	0.000	0.000	0.000
220	A	219	SER	0	-0.017	-0.004	26.963	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	220	TRP	0	0.000	-0.027	29.495	0.005	0.005	0.000	0.000	0.000	0.000
222	A	221	ALA	0	0.003	0.013	28.226	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	222	PRO	0	0.011	-0.008	25.602	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	223	SER	0	0.032	0.019	28.937	0.005	0.005	0.000	0.000	0.000	0.000
225	A	224	ILE	0	0.002	0.008	26.876	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	225	GLY	0	0.006	0.010	30.916	0.006	0.006	0.000	0.000	0.000	0.000
227	A	226	ARG	1	0.778	0.881	28.485	-0.064	-0.064	0.000	0.000	0.000	0.000
228	A	227	TRP	0	0.057	0.023	35.270	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	228	TYR	0	-0.077	-0.044	34.963	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	229	GLN	0	0.000	0.000	34.839	0.001	0.001	0.000	0.000	0.000	0.000
231	A	230	LEU	0	0.024	0.014	31.425	0.002	0.002	0.000	0.000	0.000	0.000
232	A	231	ILE	0	-0.011	0.009	32.040	0.000	0.000	0.000	0.000	0.000	0.000
233	A	232	ALA	0	0.008	0.008	29.390	0.001	0.001	0.000	0.000	0.000	0.000
234	A	233	THR	0	-0.039	-0.063	31.313	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	234	GLY	0	0.049	0.028	29.788	0.005	0.005	0.000	0.000	0.000	0.000
236	A	235	CYS	0	-0.117	-0.036	30.785	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	236	LYS	1	0.962	0.967	32.720	-0.089	-0.089	0.000	0.000	0.000	0.000
238	A	237	ASP	-1	-0.874	-0.944	34.533	0.091	0.091	0.000	0.000	0.000	0.000
239	A	238	GLY	0	0.029	-0.001	32.506	0.000	0.000	0.000	0.000	0.000	0.000
240	A	239	ARG	1	0.795	0.903	32.773	-0.094	-0.094	0.000	0.000	0.000	0.000
241	A	240	ILE	0	-0.029	0.001	27.658	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	241	ARG	1	0.804	0.888	31.503	-0.088	-0.088	0.000	0.000	0.000	0.000
243	A	242	ILE	0	0.019	0.014	30.241	0.000	0.000	0.000	0.000	0.000	0.000
244	A	243	PHE	0	0.030	0.014	33.849	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	244	LYS	1	0.849	0.910	36.011	-0.052	-0.052	0.000	0.000	0.000	0.000
246	A	245	ILE	0	-0.007	-0.006	37.022	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	246	THR	0	0.009	-0.005	39.558	0.000	0.000	0.000	0.000	0.000	0.000
248	A	247	GLU	-1	-0.804	-0.897	41.398	0.027	0.027	0.000	0.000	0.000	0.000
249	A	248	LYS	1	0.966	0.987	44.590	-0.030	-0.030	0.000	0.000	0.000	0.000
250	A	288	LEU	0	0.009	-0.014	51.365	0.000	0.000	0.000	0.000	0.000	0.000
251	A	289	GLN	0	-0.013	-0.015	51.596	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	290	SER	0	-0.048	0.006	47.554	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	291	ASN	0	0.025	0.017	46.737	0.001	0.001	0.000	0.000	0.000	0.000
254	A	292	LEU	0	-0.014	-0.015	42.164	0.000	0.000	0.000	0.000	0.000	0.000
255	A	293	GLN	0	-0.029	-0.019	44.576	0.001	0.001	0.000	0.000	0.000	0.000
256	A	294	VAL	0	-0.010	-0.030	41.024	0.001	0.001	0.000	0.000	0.000	0.000
257	A	295	GLU	-1	-0.837	-0.879	41.062	0.051	0.051	0.000	0.000	0.000	0.000
258	A	296	LEU	0	-0.005	0.000	37.468	0.001	0.001	0.000	0.000	0.000	0.000
259	A	297	LEU	0	-0.082	-0.043	34.839	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	298	SER	0	-0.013	-0.042	33.298	0.001	0.001	0.000	0.000	0.000	0.000
261	A	299	GLU	-1	-0.843	-0.924	34.752	0.080	0.080	0.000	0.000	0.000	0.000
262	A	300	HIS	1	0.813	0.917	30.487	-0.124	-0.124	0.000	0.000	0.000	0.000
263	A	301	ASP	-1	-0.717	-0.859	31.922	0.113	0.113	0.000	0.000	0.000	0.000
264	A	302	ASP	-1	-0.912	-0.955	27.971	0.162	0.162	0.000	0.000	0.000	0.000
265	A	303	HIS	0	-0.022	-0.020	23.831	0.003	0.003	0.000	0.000	0.000	0.000
266	A	304	ASN	0	-0.127	-0.049	28.377	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	305	GLY	0	0.071	0.030	30.541	0.005	0.005	0.000	0.000	0.000	0.000
268	A	306	GLU	-1	-0.822	-0.868	30.257	0.104	0.104	0.000	0.000	0.000	0.000
269	A	307	VAL	0	-0.055	-0.014	27.008	0.015	0.015	0.000	0.000	0.000	0.000
270	A	308	TRP	0	0.009	-0.018	25.530	-0.016	-0.016	0.000	0.000	0.000	0.000
271	A	309	SER	0	-0.013	-0.001	22.444	-0.017	-0.017	0.000	0.000	0.000	0.000
272	A	310	VAL	0	0.040	0.006	24.842	0.016	0.016	0.000	0.000	0.000	0.000
273	A	311	SER	0	-0.009	0.009	20.912	-0.020	-0.020	0.000	0.000	0.000	0.000
274	A	312	TRP	0	0.027	0.004	23.565	0.017	0.017	0.000	0.000	0.000	0.000
275	A	313	ASN	0	-0.019	0.010	19.663	-0.021	-0.021	0.000	0.000	0.000	0.000
276	A	314	LEU	0	0.120	0.063	19.016	-0.006	-0.006	0.000	0.000	0.000	0.000
277	A	315	THR	0	-0.014	-0.011	22.329	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	316	GLY	0	0.033	0.034	24.531	0.000	0.000	0.000	0.000	0.000	0.000
279	A	317	THR	0	-0.026	-0.025	23.716	0.002	0.002	0.000	0.000	0.000	0.000
280	A	318	ILE	0	-0.059	-0.048	19.719	0.007	0.007	0.000	0.000	0.000	0.000
281	A	319	LEU	0	0.017	0.023	23.446	-0.011	-0.011	0.000	0.000	0.000	0.000
282	A	320	SER	0	-0.036	-0.027	20.572	0.019	0.019	0.000	0.000	0.000	0.000
283	A	321	SER	0	0.032	-0.004	22.548	-0.022	-0.022	0.000	0.000	0.000	0.000
284	A	322	ALA	0	0.023	0.012	21.281	0.031	0.031	0.000	0.000	0.000	0.000
285	A	323	GLY	0	0.044	0.007	23.177	-0.028	-0.028	0.000	0.000	0.000	0.000
286	A	324	ASP	-1	-0.764	-0.855	24.296	0.180	0.180	0.000	0.000	0.000	0.000
287	A	325	ASP	-1	-0.822	-0.878	24.948	0.257	0.257	0.000	0.000	0.000	0.000
288	A	326	GLY	0	0.049	0.026	21.648	0.020	0.020	0.000	0.000	0.000	0.000
289	A	327	LYS	1	0.792	0.894	19.851	-0.217	-0.217	0.000	0.000	0.000	0.000
290	A	328	VAL	0	0.022	0.005	17.688	-0.039	-0.039	0.000	0.000	0.000	0.000
291	A	329	ARG	1	0.834	0.922	20.038	-0.199	-0.199	0.000	0.000	0.000	0.000
292	A	330	LEU	0	0.014	0.009	17.087	-0.025	-0.025	0.000	0.000	0.000	0.000
293	A	331	TRP	0	-0.041	-0.030	21.727	-0.007	-0.007	0.000	0.000	0.000	0.000
294	A	332	LYS	1	0.950	0.978	22.988	-0.151	-0.151	0.000	0.000	0.000	0.000
295	A	333	ALA	0	0.031	0.025	26.510	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	334	THR	0	-0.080	-0.049	30.199	0.003	0.003	0.000	0.000	0.000	0.000
297	A	335	TYR	0	0.023	0.007	32.457	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	336	SER	0	0.001	-0.011	34.967	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	337	ASN	0	-0.017	0.000	34.570	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	338	GLU	-1	-0.746	-0.814	33.930	0.095	0.095	0.000	0.000	0.000	0.000
301	A	339	PHE	0	-0.026	-0.042	28.426	0.002	0.002	0.000	0.000	0.000	0.000
302	A	340	LYS	1	0.952	0.972	28.445	-0.130	-0.130	0.000	0.000	0.000	0.000
303	A	341	CYS	0	-0.010	0.011	24.395	0.011	0.011	0.000	0.000	0.000	0.000
304	A	342	MET	0	-0.059	-0.024	19.552	-0.011	-0.011	0.000	0.000	0.000	0.000
305	A	343	SER	0	0.020	-0.017	18.838	0.024	0.024	0.000	0.000	0.000	0.000
306	A	344	VAL	0	-0.013	-0.012	19.846	-0.022	-0.022	0.000	0.000	0.000	0.000
307	A	345	ILE	0	0.011	0.020	14.288	0.031	0.031	0.000	0.000	0.000	0.000
308	A	346	THR	0	0.037	0.022	14.327	-0.077	-0.077	0.000	0.000	0.000	0.000

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