FMO DATABASE

FMODB ID: 76NKK

Calculation Name: 1JY5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1JY5

Chain ID: A

ChEMBL ID:

UniProt ID: Q9M7C7

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	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	201
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2363121.266821
FMO2-HF: Nuclear repulsion	2280217.893144
FMO2-HF: Total energy	-82903.373676
FMO2-MP2: Total energy	-83136.655024

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.
-27.838	-19.706	9.737	-6.76	-11.109	-0.021

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 : 0.009 / q_NPA : -0.004

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	4	GLU	-1	-0.853	-0.912	1.911	-21.549	-19.991	6.673	-4.186	-4.044	-0.029
4	A	5	PHE	0	-0.016	-0.004	3.812	1.132	1.505	-0.001	-0.022	-0.350	0.000
5	A	6	ASP	-1	-0.761	-0.867	5.388	-3.151	-3.114	-0.001	-0.001	-0.035	0.000
6	A	7	TYR	0	-0.044	-0.029	8.944	0.421	0.421	0.000	0.000	0.000	0.000
7	A	8	PHE	0	0.028	0.007	9.293	-0.260	-0.260	0.000	0.000	0.000	0.000
8	A	9	THR	0	0.007	-0.020	12.030	0.141	0.141	0.000	0.000	0.000	0.000
9	A	10	LEU	0	-0.038	-0.016	14.360	0.067	0.067	0.000	0.000	0.000	0.000
10	A	11	ALA	0	0.007	0.007	16.871	0.013	0.013	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.002	-0.005	18.708	0.054	0.054	0.000	0.000	0.000	0.000
12	A	13	THR	0	0.048	0.004	22.143	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	14	TRP	0	-0.045	-0.023	24.619	0.002	0.002	0.000	0.000	0.000	0.000
14	A	15	SER	0	0.065	0.009	28.352	0.012	0.012	0.000	0.000	0.000	0.000
15	A	16	GLY	0	0.019	-0.001	29.903	0.014	0.014	0.000	0.000	0.000	0.000
16	A	17	THR	0	-0.052	-0.052	29.951	0.011	0.011	0.000	0.000	0.000	0.000
17	A	18	GLU	-1	-0.889	-0.935	26.438	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	19	CYS	0	-0.129	-0.044	30.055	0.007	0.007	0.000	0.000	0.000	0.000
19	A	20	LEU	0	0.062	0.033	33.416	0.000	0.000	0.000	0.000	0.000	0.000
20	A	21	SER	0	-0.050	-0.026	35.535	0.008	0.008	0.000	0.000	0.000	0.000
21	A	22	VAL	0	-0.016	-0.011	33.622	0.006	0.006	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.906	0.951	34.083	-0.056	-0.056	0.000	0.000	0.000	0.000
23	A	24	ASP	-1	-0.756	-0.860	31.795	0.105	0.105	0.000	0.000	0.000	0.000
24	A	25	SER	0	-0.020	-0.035	35.351	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	26	CYS	0	-0.094	-0.026	28.318	0.017	0.017	0.000	0.000	0.000	0.000
26	A	27	PRO	0	0.030	0.010	32.780	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	28	THR	0	0.023	0.004	26.961	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	29	ASN	0	-0.008	-0.005	28.963	-0.015	-0.015	0.000	0.000	0.000	0.000
29	A	30	ALA	0	0.035	0.014	29.444	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	32	SER	0	-0.066	-0.023	33.589	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	33	ARG	1	0.912	0.964	29.238	-0.073	-0.073	0.000	0.000	0.000	0.000
32	A	34	SER	0	0.009	-0.004	36.059	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	35	GLU	-1	-0.939	-0.964	36.225	0.006	0.006	0.000	0.000	0.000	0.000
34	A	36	VAL	0	-0.017	-0.002	32.073	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	37	GLU	-1	-0.905	-0.947	35.286	-0.064	-0.064	0.000	0.000	0.000	0.000
36	A	38	THR	0	-0.079	-0.032	33.343	0.004	0.004	0.000	0.000	0.000	0.000
37	A	39	GLY	0	0.073	0.030	31.214	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	40	PHE	0	-0.019	-0.009	25.765	0.009	0.009	0.000	0.000	0.000	0.000
39	A	41	THR	0	-0.022	0.027	25.128	0.014	0.014	0.000	0.000	0.000	0.000
40	A	42	ILE	0	0.011	-0.006	18.807	-0.025	-0.025	0.000	0.000	0.000	0.000
41	A	43	LYS	1	0.832	0.944	18.016	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	44	GLY	0	-0.006	-0.033	15.712	0.085	0.085	0.000	0.000	0.000	0.000
43	A	45	LEU	0	0.014	0.032	12.060	-0.071	-0.071	0.000	0.000	0.000	0.000
44	A	46	TRP	0	-0.068	-0.065	10.630	0.136	0.136	0.000	0.000	0.000	0.000
45	A	47	PRO	0	0.009	0.029	5.880	-0.075	-0.075	0.000	0.000	0.000	0.000
46	A	48	ASP	-1	-0.767	-0.874	7.955	-1.161	-1.161	0.000	0.000	0.000	0.000
47	A	49	TYR	0	-0.039	-0.051	2.367	-0.059	2.091	0.419	-1.027	-1.542	-0.006
48	A	50	ASP	-1	-0.881	-0.956	8.745	-1.534	-1.534	0.000	0.000	0.000	0.000
49	A	51	ASP	-1	-0.965	-0.955	10.023	-1.618	-1.618	0.000	0.000	0.000	0.000
50	A	52	GLY	0	0.001	0.006	12.446	0.228	0.228	0.000	0.000	0.000	0.000
51	A	53	THR	0	-0.109	-0.067	8.793	0.176	0.176	0.000	0.000	0.000	0.000
52	A	54	TRP	0	-0.024	-0.026	7.496	-0.223	-0.223	0.000	0.000	0.000	0.000
53	A	55	PRO	0	-0.038	0.006	3.186	-0.333	0.984	0.187	-0.379	-1.125	0.002
54	A	56	SER	0	-0.027	-0.049	5.214	-0.095	0.018	-0.001	-0.005	-0.107	0.000
55	A	57	CYS	0	-0.086	-0.040	6.178	0.457	0.457	0.000	0.000	0.000	0.000
56	A	58	CYS	0	-0.079	-0.003	3.020	-1.346	0.606	2.462	-0.974	-3.440	0.013
57	A	59	GLU	-1	-0.902	-0.949	4.209	1.463	1.692	-0.001	-0.034	-0.194	0.000
58	A	60	GLY	0	0.033	0.004	6.236	0.236	0.236	0.000	0.000	0.000	0.000
59	A	61	ALA	0	-0.049	-0.012	8.931	-0.189	-0.189	0.000	0.000	0.000	0.000
60	A	62	LYS	1	0.929	0.967	12.301	-0.658	-0.658	0.000	0.000	0.000	0.000
61	A	63	TYR	0	0.072	0.018	14.400	-0.101	-0.101	0.000	0.000	0.000	0.000
62	A	64	ASP	-1	-0.881	-0.944	16.174	0.468	0.468	0.000	0.000	0.000	0.000
63	A	65	GLN	0	0.006	0.005	19.140	-0.064	-0.064	0.000	0.000	0.000	0.000
64	A	66	ASN	0	-0.059	-0.038	21.838	-0.075	-0.075	0.000	0.000	0.000	0.000
65	A	67	GLU	-1	-0.889	-0.935	16.984	0.468	0.468	0.000	0.000	0.000	0.000
66	A	68	ILE	0	0.008	0.005	18.324	-0.042	-0.042	0.000	0.000	0.000	0.000
67	A	69	SER	0	0.016	0.015	21.380	-0.041	-0.041	0.000	0.000	0.000	0.000
68	A	70	ILE	0	-0.034	-0.012	24.388	-0.015	-0.015	0.000	0.000	0.000	0.000
69	A	71	LEU	0	0.008	0.014	20.266	-0.022	-0.022	0.000	0.000	0.000	0.000
70	A	72	SER	0	-0.041	-0.025	24.352	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	73	ASN	0	-0.006	-0.014	25.985	0.003	0.003	0.000	0.000	0.000	0.000
72	A	74	ASP	-1	-0.837	-0.925	25.159	-0.019	-0.019	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.022	-0.011	20.117	-0.014	-0.014	0.000	0.000	0.000	0.000
74	A	76	SER	0	-0.049	-0.011	23.902	0.002	0.002	0.000	0.000	0.000	0.000
75	A	77	LYS	1	0.878	0.935	26.932	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	78	TYR	0	0.013	-0.003	24.784	-0.010	-0.010	0.000	0.000	0.000	0.000
77	A	79	TRP	0	-0.013	0.005	15.322	-0.034	-0.034	0.000	0.000	0.000	0.000
78	A	80	PRO	0	-0.021	0.007	23.044	0.032	0.032	0.000	0.000	0.000	0.000
79	A	81	SER	0	0.042	0.040	24.322	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	82	TYR	0	0.002	-0.057	25.441	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	83	SER	0	0.008	-0.007	27.087	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	85	PRO	0	-0.055	-0.009	27.766	0.019	0.019	0.000	0.000	0.000	0.000
83	A	86	SER	0	-0.018	-0.010	23.557	0.008	0.008	0.000	0.000	0.000	0.000
84	A	87	SER	0	0.026	0.022	19.943	-0.023	-0.023	0.000	0.000	0.000	0.000
85	A	88	SER	0	-0.032	-0.022	18.981	0.030	0.030	0.000	0.000	0.000	0.000
86	A	89	ALA	0	0.014	0.000	13.851	-0.048	-0.048	0.000	0.000	0.000	0.000
87	A	91	GLY	0	0.018	0.019	12.626	0.063	0.063	0.000	0.000	0.000	0.000
88	A	92	SER	0	-0.029	-0.006	15.624	-0.035	-0.035	0.000	0.000	0.000	0.000
89	A	93	PHE	0	-0.030	-0.023	18.032	0.004	0.004	0.000	0.000	0.000	0.000
90	A	94	ASP	-1	-0.822	-0.917	17.131	0.682	0.682	0.000	0.000	0.000	0.000
91	A	95	ALA	0	-0.040	-0.030	20.244	-0.055	-0.055	0.000	0.000	0.000	0.000
92	A	96	SER	0	-0.014	-0.020	21.132	-0.029	-0.029	0.000	0.000	0.000	0.000
93	A	97	ASP	-1	-0.766	-0.891	19.968	0.234	0.234	0.000	0.000	0.000	0.000
94	A	98	LEU	0	-0.003	0.001	18.114	0.028	0.028	0.000	0.000	0.000	0.000
95	A	99	ALA	0	-0.023	-0.014	16.499	0.060	0.060	0.000	0.000	0.000	0.000
96	A	100	TYR	0	-0.009	0.012	15.260	0.111	0.111	0.000	0.000	0.000	0.000
97	A	101	GLU	-1	-0.795	-0.909	13.984	0.218	0.218	0.000	0.000	0.000	0.000
98	A	102	TRP	0	-0.022	0.010	10.285	0.012	0.012	0.000	0.000	0.000	0.000
99	A	103	ALA	0	-0.001	0.011	10.578	0.237	0.237	0.000	0.000	0.000	0.000
100	A	104	LYS	1	0.934	0.948	9.440	0.034	0.034	0.000	0.000	0.000	0.000
101	A	105	HIS	1	0.913	0.953	8.362	0.392	0.392	0.000	0.000	0.000	0.000
102	A	106	GLY	0	0.051	0.021	7.673	-0.158	-0.158	0.000	0.000	0.000	0.000
103	A	107	THR	0	-0.022	0.010	6.704	-0.297	-0.297	0.000	0.000	0.000	0.000
104	A	109	SER	0	-0.013	-0.023	3.902	-3.317	-3.029	0.001	-0.118	-0.171	-0.001
105	A	110	SER	0	-0.026	0.033	5.463	-0.344	-0.344	0.000	0.000	0.000	0.000
106	A	111	PRO	0	-0.032	-0.044	4.368	-1.269	-1.154	-0.001	-0.014	-0.101	0.000
107	A	112	VAL	0	-0.021	-0.009	7.550	0.279	0.279	0.000	0.000	0.000	0.000
108	A	113	LEU	0	-0.025	-0.010	8.881	0.226	0.226	0.000	0.000	0.000	0.000
109	A	114	GLY	0	0.038	0.015	9.328	0.123	0.123	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.076	-0.044	11.359	0.227	0.227	0.000	0.000	0.000	0.000
111	A	116	GLN	0	0.093	0.024	12.897	-0.115	-0.115	0.000	0.000	0.000	0.000
112	A	117	TYR	0	0.043	0.024	14.316	-0.080	-0.080	0.000	0.000	0.000	0.000
113	A	118	GLU	-1	-0.848	-0.897	13.990	-0.122	-0.122	0.000	0.000	0.000	0.000
114	A	119	TYR	0	-0.012	-0.001	10.961	0.005	0.005	0.000	0.000	0.000	0.000
115	A	120	PHE	0	0.014	-0.004	13.433	-0.079	-0.079	0.000	0.000	0.000	0.000
116	A	121	SER	0	-0.021	-0.034	16.712	-0.060	-0.060	0.000	0.000	0.000	0.000
117	A	122	THR	0	0.000	-0.010	14.901	-0.043	-0.043	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.029	-0.023	15.194	-0.066	-0.066	0.000	0.000	0.000	0.000
119	A	124	LEU	0	-0.012	-0.010	17.265	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	125	MET	0	-0.031	0.006	18.951	0.001	0.001	0.000	0.000	0.000	0.000
121	A	126	LEU	0	-0.027	-0.013	16.291	0.001	0.001	0.000	0.000	0.000	0.000
122	A	127	TYR	0	-0.046	-0.042	20.640	0.008	0.008	0.000	0.000	0.000	0.000
123	A	128	PHE	0	-0.039	-0.025	22.484	0.011	0.011	0.000	0.000	0.000	0.000
124	A	129	LYS	1	0.864	0.953	23.104	0.391	0.391	0.000	0.000	0.000	0.000
125	A	130	TYR	0	0.000	-0.012	21.791	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	131	ASN	0	0.064	0.031	25.318	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	132	ILE	0	0.045	0.006	24.684	0.004	0.004	0.000	0.000	0.000	0.000
128	A	133	SER	0	0.013	-0.005	27.957	0.006	0.006	0.000	0.000	0.000	0.000
129	A	134	GLU	-1	-0.888	-0.927	30.743	-0.148	-0.148	0.000	0.000	0.000	0.000
130	A	135	ILE	0	0.050	0.030	28.402	0.002	0.002	0.000	0.000	0.000	0.000
131	A	136	LEU	0	-0.030	-0.012	30.379	0.004	0.004	0.000	0.000	0.000	0.000
132	A	137	SER	0	-0.035	-0.017	33.557	0.010	0.010	0.000	0.000	0.000	0.000
133	A	138	GLU	-1	-0.970	-0.980	35.911	-0.146	-0.146	0.000	0.000	0.000	0.000
134	A	139	SER	0	-0.073	-0.042	35.438	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	140	GLY	0	-0.056	-0.023	37.886	0.001	0.001	0.000	0.000	0.000	0.000
136	A	141	TYR	0	-0.055	-0.022	35.268	0.009	0.009	0.000	0.000	0.000	0.000
137	A	142	LEU	0	0.038	0.023	35.919	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	143	PRO	0	0.042	0.023	35.419	0.001	0.001	0.000	0.000	0.000	0.000
139	A	144	SER	0	0.000	-0.006	37.394	0.007	0.007	0.000	0.000	0.000	0.000
140	A	145	ASN	0	0.003	0.005	39.340	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	146	THR	0	-0.046	-0.035	41.417	0.003	0.003	0.000	0.000	0.000	0.000
142	A	147	ALA	0	-0.035	0.002	40.747	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	148	GLU	-1	-0.901	-0.939	39.579	-0.079	-0.079	0.000	0.000	0.000	0.000
144	A	149	TYR	0	-0.061	-0.065	36.714	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	150	LYS	1	0.971	0.992	37.361	0.135	0.135	0.000	0.000	0.000	0.000
146	A	151	VAL	0	0.052	0.029	30.974	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	152	GLU	-1	-0.948	-0.990	32.790	-0.189	-0.189	0.000	0.000	0.000	0.000
148	A	153	GLY	0	0.056	0.035	34.175	-0.011	-0.011	0.000	0.000	0.000	0.000
149	A	154	ILE	0	0.004	0.001	30.450	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	155	MET	0	-0.044	-0.019	26.624	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	156	SER	0	-0.019	-0.005	30.325	-0.023	-0.023	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.015	0.021	32.838	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	158	ILE	0	0.017	0.002	26.430	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	159	GLN	0	0.049	0.020	28.218	-0.024	-0.024	0.000	0.000	0.000	0.000
155	A	160	SER	0	-0.103	-0.052	29.311	-0.011	-0.011	0.000	0.000	0.000	0.000
156	A	161	ALA	0	-0.017	0.003	30.183	0.002	0.002	0.000	0.000	0.000	0.000
157	A	162	LEU	0	-0.051	-0.033	24.142	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	163	ARG	1	0.856	0.925	26.396	0.301	0.301	0.000	0.000	0.000	0.000
159	A	164	VAL	0	-0.004	0.018	22.335	-0.026	-0.026	0.000	0.000	0.000	0.000
160	A	165	THR	0	-0.036	-0.032	24.418	0.061	0.061	0.000	0.000	0.000	0.000
161	A	166	PRO	0	-0.022	0.004	22.951	-0.041	-0.041	0.000	0.000	0.000	0.000
162	A	167	VAL	0	0.014	-0.003	20.114	0.023	0.023	0.000	0.000	0.000	0.000
163	A	168	VAL	0	0.003	-0.012	22.977	0.018	0.018	0.000	0.000	0.000	0.000
164	A	169	LYS	1	0.918	0.973	20.396	0.362	0.362	0.000	0.000	0.000	0.000
165	A	170	CYS	0	-0.057	-0.005	25.585	0.028	0.028	0.000	0.000	0.000	0.000
166	A	171	LYS	1	0.849	0.918	28.485	0.027	0.027	0.000	0.000	0.000	0.000
167	A	172	SER	0	0.002	-0.010	30.456	0.009	0.009	0.000	0.000	0.000	0.000
168	A	173	ASP	-1	-0.982	-1.002	33.672	-0.088	-0.088	0.000	0.000	0.000	0.000
169	A	174	ALA	0	0.021	0.033	33.152	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	175	VAL	0	0.034	0.001	28.495	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	176	GLU	-1	-0.871	-0.904	25.639	-0.053	-0.053	0.000	0.000	0.000	0.000
172	A	177	GLN	0	0.004	-0.004	19.909	-0.040	-0.040	0.000	0.000	0.000	0.000
173	A	178	VAL	0	0.008	0.013	23.532	-0.013	-0.013	0.000	0.000	0.000	0.000
174	A	179	GLN	0	-0.041	-0.032	18.252	-0.030	-0.030	0.000	0.000	0.000	0.000
175	A	180	ILE	0	0.045	0.026	19.434	0.000	0.000	0.000	0.000	0.000	0.000
176	A	181	CYS	0	-0.039	0.014	16.312	-0.123	-0.123	0.000	0.000	0.000	0.000
177	A	182	PHE	0	0.021	-0.006	15.290	0.111	0.111	0.000	0.000	0.000	0.000
178	A	183	ASP	-1	-0.659	-0.785	14.046	-1.178	-1.178	0.000	0.000	0.000	0.000
179	A	184	LYS	1	0.799	0.882	8.330	3.504	3.504	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.123	-0.063	12.581	0.074	0.074	0.000	0.000	0.000	0.000
181	A	186	LEU	0	-0.060	-0.037	14.186	0.146	0.146	0.000	0.000	0.000	0.000
182	A	187	GLN	0	-0.094	-0.053	16.827	0.194	0.194	0.000	0.000	0.000	0.000
183	A	188	LEU	0	-0.032	-0.005	18.316	-0.079	-0.079	0.000	0.000	0.000	0.000
184	A	189	GLN	0	-0.026	-0.022	15.239	-0.093	-0.093	0.000	0.000	0.000	0.000
185	A	190	GLU	-1	-0.799	-0.902	19.849	-0.496	-0.496	0.000	0.000	0.000	0.000
186	A	192	PRO	0	0.068	0.036	14.682	0.072	0.072	0.000	0.000	0.000	0.000
187	A	193	SER	0	-0.023	-0.012	17.749	0.081	0.081	0.000	0.000	0.000	0.000
188	A	194	THR	0	-0.032	-0.023	19.931	-0.016	-0.016	0.000	0.000	0.000	0.000
189	A	195	ALA	0	-0.033	-0.005	22.021	0.024	0.024	0.000	0.000	0.000	0.000
190	A	196	SER	0	0.021	-0.001	25.094	-0.009	-0.009	0.000	0.000	0.000	0.000
191	A	197	THR	0	-0.008	-0.017	25.215	0.015	0.015	0.000	0.000	0.000	0.000
192	A	199	PRO	0	0.041	0.023	30.596	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	200	SER	0	-0.002	-0.012	34.123	-0.009	-0.009	0.000	0.000	0.000	0.000
194	A	201	LEU	0	-0.074	-0.035	36.345	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	202	VAL	0	0.051	0.025	32.550	0.001	0.001	0.000	0.000	0.000	0.000
196	A	203	SER	0	0.045	0.028	35.270	0.002	0.002	0.000	0.000	0.000	0.000
197	A	204	LEU	0	-0.006	-0.001	31.878	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	205	PRO	0	0.030	0.030	33.969	0.005	0.005	0.000	0.000	0.000	0.000
199	A	206	ILE	0	0.026	0.005	35.157	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	207	LYS	1	0.850	0.925	32.721	0.015	0.015	0.000	0.000	0.000	0.000
201	A	208	ASN	0	-0.034	-0.010	36.386	-0.004	-0.004	0.000	0.000	0.000	0.000

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