FMO DATABASE

FMODB ID: 98G42

Calculation Name: 5JFQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5JFQ

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0A7

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	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	313
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4768744.838798
FMO2-HF: Nuclear repulsion	4645063.243233
FMO2-HF: Total energy	-123681.595564
FMO2-MP2: Total energy	-124042.643553

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:HIS)

Summations of interaction energy for fragment #1(A:-2: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.
-6.445	-0.161	2.225	-2.89	-5.618	0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.037 / q_NPA : -0.044

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	0	SER	0	0.056	0.034	2.724	-3.336	0.654	0.127	-1.997	-2.120	-0.004
4	A	1	MET	0	-0.020	-0.010	2.536	-3.385	-1.128	2.099	-0.892	-3.464	0.005
5	A	2	ILE	0	0.075	0.056	5.068	-0.448	-0.411	-0.001	-0.001	-0.034	0.000
6	A	3	SER	0	0.012	-0.008	7.921	-0.168	-0.168	0.000	0.000	0.000	0.000
7	A	4	GLU	-1	-0.835	-0.902	7.636	0.422	0.422	0.000	0.000	0.000	0.000
8	A	5	ILE	0	-0.016	0.010	6.808	-0.227	-0.227	0.000	0.000	0.000	0.000
9	A	6	ILE	0	0.018	0.012	9.731	-0.136	-0.136	0.000	0.000	0.000	0.000
10	A	7	LYS	1	0.794	0.883	12.570	-0.524	-0.524	0.000	0.000	0.000	0.000
11	A	8	ASP	-1	-0.885	-0.924	11.661	-0.096	-0.096	0.000	0.000	0.000	0.000
12	A	9	ARG	1	0.827	0.870	10.155	-0.187	-0.187	0.000	0.000	0.000	0.000
13	A	10	ALA	0	0.022	0.009	15.521	-0.032	-0.032	0.000	0.000	0.000	0.000
14	A	11	LYS	1	0.750	0.867	16.989	0.033	0.033	0.000	0.000	0.000	0.000
15	A	12	LEU	0	0.032	0.020	17.604	-0.019	-0.019	0.000	0.000	0.000	0.000
16	A	13	VAL	0	-0.001	-0.009	19.482	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	14	ASN	0	0.026	0.013	21.139	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	15	GLU	-1	-0.773	-0.862	20.558	-0.055	-0.055	0.000	0.000	0.000	0.000
19	A	16	LYS	1	0.796	0.872	23.869	0.022	0.022	0.000	0.000	0.000	0.000
20	A	17	ILE	0	0.018	0.006	25.051	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	18	GLU	-1	-0.933	-0.955	26.643	0.014	0.014	0.000	0.000	0.000	0.000
22	A	19	GLU	-1	-0.899	-0.923	28.379	-0.032	-0.032	0.000	0.000	0.000	0.000
23	A	20	LEU	0	-0.005	-0.018	28.497	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	21	LEU	0	-0.011	0.011	29.901	0.002	0.002	0.000	0.000	0.000	0.000
25	A	22	LYS	1	0.842	0.926	32.017	0.007	0.007	0.000	0.000	0.000	0.000
26	A	23	GLU	-1	-0.803	-0.886	35.074	0.030	0.030	0.000	0.000	0.000	0.000
27	A	24	GLN	0	-0.020	-0.010	37.827	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	25	GLU	-1	-0.841	-0.917	41.160	0.013	0.013	0.000	0.000	0.000	0.000
29	A	26	PRO	0	-0.023	-0.036	44.475	0.000	0.000	0.000	0.000	0.000	0.000
30	A	27	GLU	-1	-0.879	-0.942	42.679	0.023	0.023	0.000	0.000	0.000	0.000
31	A	28	GLY	0	0.008	0.002	42.681	0.002	0.002	0.000	0.000	0.000	0.000
32	A	29	LEU	0	-0.029	-0.006	42.024	0.003	0.003	0.000	0.000	0.000	0.000
33	A	30	TYR	0	0.024	0.009	38.251	0.003	0.003	0.000	0.000	0.000	0.000
34	A	31	ARG	1	0.841	0.929	38.063	-0.024	-0.024	0.000	0.000	0.000	0.000
35	A	32	ALA	0	-0.010	-0.007	37.856	0.004	0.004	0.000	0.000	0.000	0.000
36	A	33	ALA	0	-0.009	-0.005	37.329	0.004	0.004	0.000	0.000	0.000	0.000
37	A	34	ARG	1	0.776	0.847	33.586	-0.025	-0.025	0.000	0.000	0.000	0.000
38	A	35	HIS	0	-0.089	-0.031	33.062	0.001	0.001	0.000	0.000	0.000	0.000
39	A	36	TYR	0	-0.018	-0.065	31.040	0.000	0.000	0.000	0.000	0.000	0.000
40	A	37	LEU	0	0.029	0.024	28.441	0.006	0.006	0.000	0.000	0.000	0.000
41	A	38	LYS	1	0.810	0.897	28.276	-0.035	-0.035	0.000	0.000	0.000	0.000
42	A	39	ALA	0	-0.066	-0.017	29.136	0.001	0.001	0.000	0.000	0.000	0.000
43	A	40	GLY	0	-0.002	0.018	25.626	0.010	0.010	0.000	0.000	0.000	0.000
44	A	41	GLY	0	0.070	0.016	24.136	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	42	LYS	1	0.901	0.937	19.217	-0.231	-0.231	0.000	0.000	0.000	0.000
46	A	43	ARG	1	0.815	0.894	19.104	-0.086	-0.086	0.000	0.000	0.000	0.000
47	A	44	LEU	0	0.038	0.020	17.072	0.001	0.001	0.000	0.000	0.000	0.000
48	A	45	ARG	1	0.960	0.987	18.919	-0.125	-0.125	0.000	0.000	0.000	0.000
49	A	46	PRO	0	0.012	0.014	20.880	0.002	0.002	0.000	0.000	0.000	0.000
50	A	47	VAL	0	0.031	0.006	14.756	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	48	ILE	0	0.022	0.015	16.545	0.017	0.017	0.000	0.000	0.000	0.000
52	A	49	THR	0	-0.015	-0.019	17.746	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	50	LEU	0	-0.081	-0.037	16.985	-0.015	-0.015	0.000	0.000	0.000	0.000
54	A	51	LEU	0	-0.001	-0.004	11.679	0.001	0.001	0.000	0.000	0.000	0.000
55	A	52	SER	0	-0.025	-0.041	15.116	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	53	ALA	0	0.011	-0.011	17.856	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	54	GLU	-1	-0.835	-0.864	11.735	0.177	0.177	0.000	0.000	0.000	0.000
58	A	55	ALA	0	-0.010	-0.007	14.629	-0.014	-0.014	0.000	0.000	0.000	0.000
59	A	56	LEU	0	-0.044	-0.010	15.544	-0.020	-0.020	0.000	0.000	0.000	0.000
60	A	57	GLY	0	-0.006	0.001	17.498	-0.022	-0.022	0.000	0.000	0.000	0.000
61	A	58	GLU	-1	-0.913	-0.944	18.637	-0.034	-0.034	0.000	0.000	0.000	0.000
62	A	59	ASP	-1	-0.824	-0.890	18.672	-0.082	-0.082	0.000	0.000	0.000	0.000
63	A	60	TYR	0	0.040	0.013	13.970	0.015	0.015	0.000	0.000	0.000	0.000
64	A	61	ARG	1	0.848	0.883	19.348	0.119	0.119	0.000	0.000	0.000	0.000
65	A	62	LYS	1	0.816	0.905	21.347	0.038	0.038	0.000	0.000	0.000	0.000
66	A	63	ALA	0	-0.012	-0.003	21.542	0.005	0.005	0.000	0.000	0.000	0.000
67	A	64	ILE	0	0.002	0.008	21.378	0.014	0.014	0.000	0.000	0.000	0.000
68	A	65	HIS	0	0.053	0.034	23.836	0.011	0.011	0.000	0.000	0.000	0.000
69	A	66	ALA	0	0.067	0.028	25.797	0.006	0.006	0.000	0.000	0.000	0.000
70	A	67	ALA	0	-0.024	-0.006	22.145	0.009	0.009	0.000	0.000	0.000	0.000
71	A	68	ILE	0	0.015	-0.002	24.170	0.010	0.010	0.000	0.000	0.000	0.000
72	A	69	ALA	0	-0.003	0.036	26.496	0.002	0.002	0.000	0.000	0.000	0.000
73	A	70	ILE	0	0.027	0.014	25.241	0.003	0.003	0.000	0.000	0.000	0.000
74	A	71	GLU	-1	-0.817	-0.913	24.759	0.123	0.123	0.000	0.000	0.000	0.000
75	A	72	THR	0	-0.044	-0.041	26.683	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	73	VAL	0	0.004	-0.009	30.313	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	74	HIS	0	-0.002	-0.002	25.907	0.005	0.005	0.000	0.000	0.000	0.000
78	A	75	ASN	0	-0.051	-0.040	27.602	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	76	PHE	0	-0.010	0.002	31.083	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	77	THR	0	-0.049	-0.029	31.807	0.000	0.000	0.000	0.000	0.000	0.000
81	A	78	LEU	0	0.047	0.032	28.854	0.000	0.000	0.000	0.000	0.000	0.000
82	A	79	VAL	0	-0.044	-0.020	33.416	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	80	HIS	0	-0.025	-0.026	36.561	0.000	0.000	0.000	0.000	0.000	0.000
84	A	81	ASP	-1	-0.792	-0.892	34.217	0.079	0.079	0.000	0.000	0.000	0.000
85	A	82	ASP	-1	-0.750	-0.839	35.304	0.079	0.079	0.000	0.000	0.000	0.000
86	A	83	ILE	0	-0.162	-0.082	38.127	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	84	MET	0	-0.076	-0.048	40.544	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	85	ASP	-1	-0.819	-0.882	38.164	0.078	0.078	0.000	0.000	0.000	0.000
89	A	86	GLU	-1	-0.977	-0.958	40.522	0.050	0.050	0.000	0.000	0.000	0.000
90	A	87	ASP	-1	-0.817	-0.916	38.913	0.072	0.072	0.000	0.000	0.000	0.000
91	A	88	GLU	-1	-0.947	-1.016	39.366	0.060	0.060	0.000	0.000	0.000	0.000
92	A	89	MET	0	-0.018	0.007	32.740	0.002	0.002	0.000	0.000	0.000	0.000
93	A	90	ARG	1	0.772	0.885	36.975	-0.068	-0.068	0.000	0.000	0.000	0.000
94	A	91	ARG	1	0.822	0.890	33.325	-0.099	-0.099	0.000	0.000	0.000	0.000
95	A	92	GLY	0	-0.009	0.033	33.480	0.007	0.007	0.000	0.000	0.000	0.000
96	A	93	VAL	0	0.004	-0.009	31.901	0.006	0.006	0.000	0.000	0.000	0.000
97	A	94	LYS	1	0.958	0.991	34.256	-0.052	-0.052	0.000	0.000	0.000	0.000
98	A	95	THR	0	0.060	0.027	36.712	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	96	VAL	0	0.024	0.006	36.578	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	97	HIS	0	0.066	0.044	39.171	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	98	THR	0	-0.039	-0.021	41.055	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	99	LEU	0	-0.113	-0.051	38.452	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	100	PHE	0	-0.010	-0.011	39.171	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	101	GLY	0	0.015	0.027	44.323	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	102	ILE	0	0.093	0.033	44.771	0.000	0.000	0.000	0.000	0.000	0.000
106	A	103	PRO	0	-0.002	-0.003	45.233	0.000	0.000	0.000	0.000	0.000	0.000
107	A	104	THR	0	-0.010	-0.014	43.371	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	105	ALA	0	0.034	0.023	41.182	0.001	0.001	0.000	0.000	0.000	0.000
109	A	106	ILE	0	0.019	0.016	41.122	0.001	0.001	0.000	0.000	0.000	0.000
110	A	107	LEU	0	0.015	-0.006	42.243	0.000	0.000	0.000	0.000	0.000	0.000
111	A	108	ALA	0	0.000	0.016	38.968	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	109	GLY	0	0.020	0.010	37.537	0.001	0.001	0.000	0.000	0.000	0.000
113	A	110	ASP	-1	-0.863	-0.955	38.110	0.039	0.039	0.000	0.000	0.000	0.000
114	A	111	THR	0	-0.088	-0.051	38.860	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	112	LEU	0	-0.011	-0.002	33.249	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	113	TYR	0	-0.020	-0.009	35.296	0.001	0.001	0.000	0.000	0.000	0.000
117	A	114	ALA	0	0.002	-0.004	36.615	0.000	0.000	0.000	0.000	0.000	0.000
118	A	115	GLU	-1	-0.714	-0.835	35.090	0.027	0.027	0.000	0.000	0.000	0.000
119	A	116	ALA	0	0.003	0.011	32.417	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	117	PHE	0	-0.037	-0.022	33.072	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	118	GLU	-1	-0.926	-0.958	35.426	0.009	0.009	0.000	0.000	0.000	0.000
122	A	119	ILE	0	0.013	0.004	29.892	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	120	LEU	0	-0.020	0.002	29.704	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	121	SER	0	-0.076	-0.046	31.766	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	122	MET	0	-0.059	-0.024	32.041	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	123	SER	0	-0.043	-0.043	29.262	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	124	ASP	-1	-0.855	-0.905	27.872	-0.038	-0.038	0.000	0.000	0.000	0.000
128	A	125	ALA	0	0.001	-0.018	28.410	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	126	PRO	0	0.022	0.020	30.499	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	127	PRO	0	0.070	0.034	33.671	0.005	0.005	0.000	0.000	0.000	0.000
131	A	128	GLU	-1	-0.881	-0.949	36.137	0.002	0.002	0.000	0.000	0.000	0.000
132	A	129	ASN	0	-0.026	-0.007	31.138	0.006	0.006	0.000	0.000	0.000	0.000
133	A	130	ILE	0	0.029	0.037	32.368	0.007	0.007	0.000	0.000	0.000	0.000
134	A	131	VAL	0	-0.007	-0.001	33.845	0.005	0.005	0.000	0.000	0.000	0.000
135	A	132	ARG	1	0.878	0.944	30.654	-0.026	-0.026	0.000	0.000	0.000	0.000
136	A	133	ALA	0	0.015	0.003	30.659	0.005	0.005	0.000	0.000	0.000	0.000
137	A	134	VAL	0	-0.004	-0.002	32.276	0.005	0.005	0.000	0.000	0.000	0.000
138	A	135	SER	0	-0.050	-0.020	35.079	0.004	0.004	0.000	0.000	0.000	0.000
139	A	136	LYS	1	0.840	0.891	31.327	-0.046	-0.046	0.000	0.000	0.000	0.000
140	A	137	LEU	0	0.044	0.013	29.848	0.005	0.005	0.000	0.000	0.000	0.000
141	A	138	ALA	0	0.036	0.025	32.663	0.003	0.003	0.000	0.000	0.000	0.000
142	A	139	ARG	1	0.841	0.921	35.743	-0.049	-0.049	0.000	0.000	0.000	0.000
143	A	140	VAL	0	0.039	0.010	30.185	0.002	0.002	0.000	0.000	0.000	0.000
144	A	141	CYS	0	-0.019	-0.007	33.560	0.003	0.003	0.000	0.000	0.000	0.000
145	A	142	VAL	0	-0.040	-0.019	35.235	0.000	0.000	0.000	0.000	0.000	0.000
146	A	143	GLU	-1	-0.769	-0.880	34.648	0.068	0.068	0.000	0.000	0.000	0.000
147	A	144	ILE	0	0.035	0.033	31.334	0.002	0.002	0.000	0.000	0.000	0.000
148	A	145	CYS	0	-0.064	-0.020	34.902	0.000	0.000	0.000	0.000	0.000	0.000
149	A	146	GLU	-1	-0.831	-0.905	38.479	0.054	0.054	0.000	0.000	0.000	0.000
150	A	147	GLY	0	0.030	0.002	35.624	0.000	0.000	0.000	0.000	0.000	0.000
151	A	148	GLN	0	0.075	0.040	36.667	0.005	0.005	0.000	0.000	0.000	0.000
152	A	149	PHE	0	-0.059	-0.028	37.666	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	150	MET	0	-0.057	-0.030	38.599	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	151	ASP	-1	-0.842	-0.919	35.763	0.087	0.087	0.000	0.000	0.000	0.000
155	A	152	MET	0	0.017	0.012	38.650	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	153	SER	0	-0.101	-0.064	41.711	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	154	PHE	0	-0.026	-0.039	37.180	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	155	GLU	-1	-0.815	-0.892	40.317	0.076	0.076	0.000	0.000	0.000	0.000
159	A	156	GLU	-1	-0.975	-0.974	43.262	0.051	0.051	0.000	0.000	0.000	0.000
160	A	157	ARG	1	0.685	0.812	44.100	-0.062	-0.062	0.000	0.000	0.000	0.000
161	A	158	ASP	-1	-0.877	-0.936	45.312	0.057	0.057	0.000	0.000	0.000	0.000
162	A	159	SER	0	-0.072	-0.049	45.114	0.001	0.001	0.000	0.000	0.000	0.000
163	A	160	VAL	0	-0.029	0.003	39.719	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	161	GLY	0	0.059	0.026	41.047	0.002	0.002	0.000	0.000	0.000	0.000
165	A	162	GLU	-1	-0.678	-0.814	34.132	0.098	0.098	0.000	0.000	0.000	0.000
166	A	163	SER	0	-0.005	-0.012	36.106	0.003	0.003	0.000	0.000	0.000	0.000
167	A	164	GLU	-1	-0.818	-0.866	36.896	0.063	0.063	0.000	0.000	0.000	0.000
168	A	165	TYR	0	0.056	0.028	31.663	0.003	0.003	0.000	0.000	0.000	0.000
169	A	166	LEU	0	-0.040	-0.017	30.770	0.004	0.004	0.000	0.000	0.000	0.000
170	A	167	GLU	-1	-0.845	-0.920	32.851	0.079	0.079	0.000	0.000	0.000	0.000
171	A	168	MET	0	-0.030	0.008	34.154	0.001	0.001	0.000	0.000	0.000	0.000
172	A	169	VAL	0	0.061	0.026	29.103	0.002	0.002	0.000	0.000	0.000	0.000
173	A	170	ARG	1	0.721	0.833	30.077	-0.072	-0.072	0.000	0.000	0.000	0.000
174	A	171	LYS	1	0.774	0.894	30.694	-0.061	-0.061	0.000	0.000	0.000	0.000
175	A	172	LYS	1	0.832	0.900	31.878	-0.087	-0.087	0.000	0.000	0.000	0.000
176	A	173	THR	0	-0.041	-0.026	26.231	0.000	0.000	0.000	0.000	0.000	0.000
177	A	174	GLY	0	-0.007	-0.003	26.573	0.008	0.008	0.000	0.000	0.000	0.000
178	A	175	VAL	0	0.015	0.005	26.667	0.005	0.005	0.000	0.000	0.000	0.000
179	A	176	LEU	0	0.008	0.008	27.108	0.000	0.000	0.000	0.000	0.000	0.000
180	A	177	ILE	0	-0.004	0.007	21.653	0.002	0.002	0.000	0.000	0.000	0.000
181	A	178	GLY	0	-0.002	0.004	23.330	0.008	0.008	0.000	0.000	0.000	0.000
182	A	179	ILE	0	-0.006	-0.009	24.911	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	180	SER	0	-0.078	-0.032	22.284	0.000	0.000	0.000	0.000	0.000	0.000
184	A	181	ALA	0	0.078	0.049	20.685	0.003	0.003	0.000	0.000	0.000	0.000
185	A	182	SER	0	0.007	0.017	21.641	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	183	ILE	0	0.045	0.031	24.502	-0.012	-0.012	0.000	0.000	0.000	0.000
187	A	184	PRO	0	-0.003	0.001	21.177	-0.014	-0.014	0.000	0.000	0.000	0.000
188	A	185	ALA	0	0.033	0.013	23.986	-0.011	-0.011	0.000	0.000	0.000	0.000
189	A	186	VAL	0	-0.074	-0.027	25.258	-0.010	-0.010	0.000	0.000	0.000	0.000
190	A	187	LEU	0	-0.009	-0.022	26.671	-0.008	-0.008	0.000	0.000	0.000	0.000
191	A	188	PHE	0	-0.013	-0.025	23.319	-0.009	-0.009	0.000	0.000	0.000	0.000
192	A	189	GLY	0	-0.035	-0.003	27.398	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	190	LYS	1	0.824	0.922	22.299	-0.023	-0.023	0.000	0.000	0.000	0.000
194	A	191	ASP	-1	-0.798	-0.888	26.938	0.037	0.037	0.000	0.000	0.000	0.000
195	A	192	GLU	-1	-0.915	-0.968	27.683	0.043	0.043	0.000	0.000	0.000	0.000
196	A	193	SER	0	-0.092	-0.058	26.994	0.008	0.008	0.000	0.000	0.000	0.000
197	A	194	VAL	0	0.043	0.024	22.289	0.010	0.010	0.000	0.000	0.000	0.000
198	A	195	GLU	-1	-0.796	-0.894	23.840	0.066	0.066	0.000	0.000	0.000	0.000
199	A	196	LYS	1	0.867	0.926	25.848	-0.067	-0.067	0.000	0.000	0.000	0.000
200	A	197	ALA	0	0.017	0.027	21.682	0.007	0.007	0.000	0.000	0.000	0.000
201	A	198	LEU	0	0.022	-0.002	18.885	0.016	0.016	0.000	0.000	0.000	0.000
202	A	199	TRP	0	-0.019	-0.007	22.313	0.011	0.011	0.000	0.000	0.000	0.000
203	A	200	ASN	0	-0.007	-0.017	24.585	0.001	0.001	0.000	0.000	0.000	0.000
204	A	201	TYR	0	0.003	0.001	15.340	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	202	GLY	0	0.010	0.018	21.304	0.015	0.015	0.000	0.000	0.000	0.000
206	A	203	ILE	0	0.001	0.002	22.592	0.005	0.005	0.000	0.000	0.000	0.000
207	A	204	TYR	0	-0.048	-0.032	23.275	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	205	SER	0	0.024	0.001	19.473	0.015	0.015	0.000	0.000	0.000	0.000
209	A	206	GLY	0	-0.041	-0.027	21.392	0.007	0.007	0.000	0.000	0.000	0.000
210	A	207	ILE	0	0.012	0.002	24.028	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	208	GLY	0	0.044	0.020	23.327	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	209	PHE	0	-0.059	-0.039	20.275	0.009	0.009	0.000	0.000	0.000	0.000
213	A	210	GLN	0	-0.007	-0.003	22.756	0.001	0.001	0.000	0.000	0.000	0.000
214	A	211	ILE	0	0.018	0.015	26.380	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	212	HIS	0	0.012	0.001	20.276	-0.014	-0.014	0.000	0.000	0.000	0.000
216	A	213	ASP	-1	-0.856	-0.917	24.349	0.195	0.195	0.000	0.000	0.000	0.000
217	A	214	ASP	-1	-0.753	-0.880	25.598	0.127	0.127	0.000	0.000	0.000	0.000
218	A	215	LEU	0	-0.033	-0.004	25.709	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	216	LEU	0	-0.096	-0.033	22.135	0.004	0.004	0.000	0.000	0.000	0.000
220	A	217	ASP	-1	-0.779	-0.881	26.291	0.125	0.125	0.000	0.000	0.000	0.000
221	A	218	ILE	0	0.001	-0.006	29.140	-0.008	-0.008	0.000	0.000	0.000	0.000
222	A	219	SER	0	-0.038	-0.012	25.661	0.001	0.001	0.000	0.000	0.000	0.000
223	A	220	GLY	0	-0.017	-0.008	23.913	0.012	0.012	0.000	0.000	0.000	0.000
224	A	221	LYS	1	0.907	0.926	18.954	-0.322	-0.322	0.000	0.000	0.000	0.000
225	A	222	GLY	0	0.030	0.030	24.752	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	223	LYS	1	0.958	0.970	25.530	-0.192	-0.192	0.000	0.000	0.000	0.000
227	A	224	ILE	0	-0.033	-0.018	29.096	0.010	0.010	0.000	0.000	0.000	0.000
228	A	225	GLY	0	-0.031	0.007	29.953	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	226	LYS	1	0.824	0.903	30.024	-0.137	-0.137	0.000	0.000	0.000	0.000
230	A	227	ASP	-1	-0.886	-0.952	31.864	0.115	0.115	0.000	0.000	0.000	0.000
231	A	228	TRP	0	-0.074	-0.040	27.147	0.007	0.007	0.000	0.000	0.000	0.000
232	A	229	GLY	0	0.044	0.017	33.225	-0.007	-0.007	0.000	0.000	0.000	0.000
233	A	230	SER	0	-0.064	-0.009	34.179	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	231	ASP	-1	-0.790	-0.914	32.761	0.115	0.115	0.000	0.000	0.000	0.000
235	A	232	ILE	0	-0.026	-0.011	35.654	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	233	LEU	0	-0.042	-0.018	38.250	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	234	GLU	-1	-0.876	-0.944	37.334	0.084	0.084	0.000	0.000	0.000	0.000
238	A	235	GLY	0	0.043	0.034	40.563	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	236	LYS	1	0.849	0.930	31.404	-0.119	-0.119	0.000	0.000	0.000	0.000
240	A	237	LYS	1	0.792	0.888	37.656	-0.071	-0.071	0.000	0.000	0.000	0.000
241	A	238	THR	0	0.000	-0.001	32.529	0.002	0.002	0.000	0.000	0.000	0.000
242	A	239	LEU	0	0.040	0.014	30.362	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	240	ILE	0	-0.023	-0.013	30.176	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	241	VAL	0	0.014	0.012	33.920	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	242	ILE	0	0.010	0.013	36.617	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	243	LYS	1	0.801	0.903	35.561	-0.090	-0.090	0.000	0.000	0.000	0.000
247	A	244	ALA	0	0.008	-0.013	37.728	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	245	PHE	0	0.014	-0.001	39.478	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	246	GLU	-1	-0.980	-0.964	39.543	0.075	0.075	0.000	0.000	0.000	0.000
250	A	247	GLU	-1	-0.921	-0.954	40.021	0.078	0.078	0.000	0.000	0.000	0.000
251	A	248	GLY	0	-0.054	-0.019	43.302	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	249	ILE	0	-0.084	-0.050	40.877	0.000	0.000	0.000	0.000	0.000	0.000
253	A	250	GLU	-1	-0.922	-0.985	43.937	0.066	0.066	0.000	0.000	0.000	0.000
254	A	251	LEU	0	-0.031	0.004	39.571	0.000	0.000	0.000	0.000	0.000	0.000
255	A	252	GLU	-1	-0.946	-0.970	44.055	0.069	0.069	0.000	0.000	0.000	0.000
256	A	253	THR	0	-0.107	-0.078	42.109	0.000	0.000	0.000	0.000	0.000	0.000
257	A	254	PHE	0	0.084	0.033	40.367	0.001	0.001	0.000	0.000	0.000	0.000
258	A	255	GLY	0	0.006	0.027	43.716	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	256	LYS	1	0.765	0.880	40.673	-0.076	-0.076	0.000	0.000	0.000	0.000
260	A	264	LEU	0	0.064	0.031	37.827	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	265	GLU	-1	-0.887	-0.957	36.591	0.113	0.113	0.000	0.000	0.000	0.000
262	A	266	ARG	1	0.825	0.907	39.104	-0.085	-0.085	0.000	0.000	0.000	0.000
263	A	267	ASP	-1	-0.664	-0.814	40.106	0.080	0.080	0.000	0.000	0.000	0.000
264	A	268	ILE	0	0.032	0.016	34.215	0.001	0.001	0.000	0.000	0.000	0.000
265	A	269	LYS	1	0.791	0.862	36.036	-0.094	-0.094	0.000	0.000	0.000	0.000
266	A	270	LYS	1	0.857	0.927	37.650	-0.076	-0.076	0.000	0.000	0.000	0.000
267	A	271	LEU	0	0.054	0.043	35.154	0.000	0.000	0.000	0.000	0.000	0.000
268	A	272	PHE	0	-0.026	-0.025	29.455	0.005	0.005	0.000	0.000	0.000	0.000
269	A	273	ASP	-1	-0.857	-0.887	34.501	0.097	0.097	0.000	0.000	0.000	0.000
270	A	274	CYS	0	-0.083	-0.023	37.596	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	275	GLY	0	0.025	0.011	33.931	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	276	ALA	0	0.039	0.017	33.330	0.004	0.004	0.000	0.000	0.000	0.000
273	A	277	VAL	0	-0.032	-0.023	29.326	0.005	0.005	0.000	0.000	0.000	0.000
274	A	278	ASP	-1	-0.853	-0.934	28.600	0.160	0.160	0.000	0.000	0.000	0.000
275	A	279	TYR	0	-0.074	-0.055	29.027	0.006	0.006	0.000	0.000	0.000	0.000
276	A	280	ALA	0	0.036	0.021	29.394	0.003	0.003	0.000	0.000	0.000	0.000
277	A	281	ARG	1	0.875	0.918	25.009	-0.169	-0.169	0.000	0.000	0.000	0.000
278	A	282	GLU	-1	-0.928	-0.957	24.958	0.159	0.159	0.000	0.000	0.000	0.000
279	A	283	ARG	1	0.793	0.879	26.387	-0.106	-0.106	0.000	0.000	0.000	0.000
280	A	284	ALA	0	-0.023	-0.020	23.725	0.002	0.002	0.000	0.000	0.000	0.000
281	A	285	ARG	1	0.819	0.859	16.651	-0.258	-0.258	0.000	0.000	0.000	0.000
282	A	286	GLU	-1	-0.843	-0.904	22.068	0.118	0.118	0.000	0.000	0.000	0.000
283	A	287	TYR	0	-0.006	-0.005	23.826	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	288	ILE	0	0.018	0.019	17.677	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	289	GLU	-1	-0.803	-0.891	18.163	0.223	0.223	0.000	0.000	0.000	0.000
286	A	290	MET	0	-0.047	-0.017	20.245	-0.008	-0.008	0.000	0.000	0.000	0.000
287	A	291	ALA	0	-0.028	-0.007	19.651	-0.010	-0.010	0.000	0.000	0.000	0.000
288	A	292	LYS	1	0.782	0.858	14.731	-0.261	-0.261	0.000	0.000	0.000	0.000
289	A	293	LYS	1	0.805	0.892	17.588	-0.093	-0.093	0.000	0.000	0.000	0.000
290	A	294	ASN	0	-0.055	-0.045	19.858	-0.024	-0.024	0.000	0.000	0.000	0.000
291	A	295	LEU	0	0.027	0.015	14.891	-0.010	-0.010	0.000	0.000	0.000	0.000
292	A	296	GLU	-1	-0.886	-0.905	17.129	0.078	0.078	0.000	0.000	0.000	0.000
293	A	297	VAL	0	-0.047	-0.024	18.128	-0.012	-0.012	0.000	0.000	0.000	0.000
294	A	298	ILE	0	-0.049	-0.015	16.201	-0.012	-0.012	0.000	0.000	0.000	0.000
295	A	299	ASP	-1	-0.877	-0.932	15.999	0.040	0.040	0.000	0.000	0.000	0.000
296	A	300	GLU	-1	-0.858	-0.921	8.667	0.304	0.304	0.000	0.000	0.000	0.000
297	A	301	SER	0	0.024	0.007	10.418	-0.038	-0.038	0.000	0.000	0.000	0.000
298	A	302	PRO	0	0.004	-0.011	7.078	0.103	0.103	0.000	0.000	0.000	0.000
299	A	303	SER	0	0.001	-0.029	8.069	0.155	0.155	0.000	0.000	0.000	0.000
300	A	304	ARG	1	0.852	0.934	11.204	-0.171	-0.171	0.000	0.000	0.000	0.000
301	A	305	ASN	0	-0.015	-0.031	6.464	-0.170	-0.170	0.000	0.000	0.000	0.000
302	A	306	TYR	0	-0.019	-0.005	4.857	0.257	0.257	0.000	0.000	0.000	0.000
303	A	307	LEU	0	0.010	0.015	9.446	-0.068	-0.068	0.000	0.000	0.000	0.000
304	A	308	VAL	0	0.040	0.019	11.033	-0.046	-0.046	0.000	0.000	0.000	0.000
305	A	309	GLU	-1	-0.867	-0.951	7.159	0.767	0.767	0.000	0.000	0.000	0.000
306	A	310	LEU	0	-0.092	-0.034	10.569	-0.020	-0.020	0.000	0.000	0.000	0.000
307	A	311	ALA	0	0.012	0.007	12.823	-0.036	-0.036	0.000	0.000	0.000	0.000
308	A	312	ASP	-1	-0.726	-0.836	12.638	0.296	0.296	0.000	0.000	0.000	0.000
309	A	313	TYR	0	-0.003	-0.017	12.191	-0.040	-0.040	0.000	0.000	0.000	0.000
310	A	314	LEU	0	-0.104	-0.058	14.113	-0.032	-0.032	0.000	0.000	0.000	0.000
311	A	315	ILE	0	0.018	0.003	17.329	-0.032	-0.032	0.000	0.000	0.000	0.000
312	A	316	GLU	-1	-0.860	-0.891	13.915	0.393	0.393	0.000	0.000	0.000	0.000
313	A	317	ARG	1	0.650	0.814	16.420	-0.258	-0.258	0.000	0.000	0.000	0.000

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