FMO DATABASE

FMODB ID: JL879

Calculation Name: 5G5C-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5G5C

Chain ID: A

ChEMBL ID:

UniProt ID: Q8TZJ1

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:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	270
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3984241.42062
FMO2-HF: Nuclear repulsion	3876617.57357
FMO2-HF: Total energy	-107623.84705
FMO2-MP2: Total energy	-107942.253995

3D Structure Molmil

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:19:HIS)

Summations of interaction energy for fragment #1(A:19: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.
-27.724	-22.309	13.065	-7.152	-11.329	0.014

Interaction energy analysis for fragmet #1(A:19:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.026 / q_NPA : 0.017

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	21	GLY	0	0.000	0.019	2.027	-13.441	-13.205	9.322	-4.609	-4.950	0.035
4	A	22	TYR	0	-0.018	-0.058	2.585	-13.372	-9.628	3.661	-1.939	-5.467	-0.028
5	A	23	LYS	1	0.948	0.983	4.728	0.748	0.779	-0.001	-0.006	-0.023	0.000
6	A	24	MET	0	-0.033	-0.013	7.980	0.164	0.164	0.000	0.000	0.000	0.000
7	A	25	VAL	0	0.014	0.012	7.046	-0.344	-0.344	0.000	0.000	0.000	0.000
8	A	26	ASN	0	0.000	-0.006	9.759	0.264	0.264	0.000	0.000	0.000	0.000
9	A	27	PRO	0	0.027	0.026	13.148	-0.152	-0.152	0.000	0.000	0.000	0.000
10	A	28	PRO	0	0.011	-0.002	14.279	0.040	0.040	0.000	0.000	0.000	0.000
11	A	29	ARG	1	0.839	0.913	16.726	0.486	0.486	0.000	0.000	0.000	0.000
12	A	30	VAL	0	0.012	0.014	20.049	0.024	0.024	0.000	0.000	0.000	0.000
13	A	31	VAL	0	0.002	0.008	22.324	0.024	0.024	0.000	0.000	0.000	0.000
14	A	32	GLY	0	0.017	0.012	26.003	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	33	ASN	0	-0.042	-0.026	28.854	0.004	0.004	0.000	0.000	0.000	0.000
16	A	34	TRP	0	-0.044	-0.020	31.111	0.016	0.016	0.000	0.000	0.000	0.000
17	A	35	THR	0	-0.004	-0.020	33.738	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	36	PRO	0	0.058	0.012	36.265	0.004	0.004	0.000	0.000	0.000	0.000
19	A	37	LYS	1	1.042	1.040	39.074	0.122	0.122	0.000	0.000	0.000	0.000
20	A	38	ASP	-1	-0.895	-0.921	38.083	-0.139	-0.139	0.000	0.000	0.000	0.000
21	A	39	LEU	0	-0.054	-0.038	37.481	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	40	SER	0	-0.044	-0.015	41.519	0.006	0.006	0.000	0.000	0.000	0.000
23	A	41	PHE	0	0.004	0.005	42.280	0.004	0.004	0.000	0.000	0.000	0.000
24	A	42	GLU	-1	-0.812	-0.901	42.909	-0.103	-0.103	0.000	0.000	0.000	0.000
25	A	43	TYR	0	-0.036	-0.029	37.132	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	44	LYS	1	0.852	0.921	39.758	0.104	0.104	0.000	0.000	0.000	0.000
27	A	45	ASP	-1	-0.799	-0.887	33.420	-0.184	-0.184	0.000	0.000	0.000	0.000
28	A	46	VAL	0	-0.023	-0.003	34.450	0.007	0.007	0.000	0.000	0.000	0.000
29	A	47	GLU	-1	-0.819	-0.905	31.054	-0.161	-0.161	0.000	0.000	0.000	0.000
30	A	48	ILE	0	0.002	0.000	31.371	0.011	0.011	0.000	0.000	0.000	0.000
31	A	49	THR	0	-0.018	-0.007	30.271	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	50	THR	0	-0.031	-0.027	26.667	0.008	0.008	0.000	0.000	0.000	0.000
33	A	51	GLU	-1	-0.888	-0.956	29.068	-0.089	-0.089	0.000	0.000	0.000	0.000
34	A	52	ASP	-1	-0.775	-0.844	24.002	-0.152	-0.152	0.000	0.000	0.000	0.000
35	A	53	ASN	0	-0.036	-0.025	25.936	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	54	VAL	0	-0.009	0.000	23.175	-0.014	-0.014	0.000	0.000	0.000	0.000
37	A	55	LYS	1	0.815	0.903	25.928	0.149	0.149	0.000	0.000	0.000	0.000
38	A	56	LEU	0	0.009	0.019	25.499	-0.024	-0.024	0.000	0.000	0.000	0.000
39	A	57	SER	0	0.023	0.008	27.883	0.011	0.011	0.000	0.000	0.000	0.000
40	A	58	GLY	0	0.006	-0.014	29.325	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	59	TRP	0	-0.053	-0.017	32.040	0.004	0.004	0.000	0.000	0.000	0.000
42	A	60	TRP	0	0.020	0.003	35.431	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	61	ILE	0	-0.008	-0.016	37.181	0.000	0.000	0.000	0.000	0.000	0.000
44	A	62	ASP	-1	-0.824	-0.894	40.972	-0.079	-0.079	0.000	0.000	0.000	0.000
45	A	63	ASN	0	-0.031	-0.034	44.431	0.001	0.001	0.000	0.000	0.000	0.000
46	A	64	GLY	0	-0.007	0.003	46.521	0.003	0.003	0.000	0.000	0.000	0.000
47	A	65	SER	0	-0.027	-0.012	46.535	0.005	0.005	0.000	0.000	0.000	0.000
48	A	66	ASP	-1	-0.807	-0.873	48.142	-0.063	-0.063	0.000	0.000	0.000	0.000
49	A	67	LYS	1	0.810	0.904	45.061	0.066	0.066	0.000	0.000	0.000	0.000
50	A	68	THR	0	0.030	-0.010	39.025	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	69	VAL	0	-0.025	-0.014	37.344	0.002	0.002	0.000	0.000	0.000	0.000
52	A	70	ILE	0	0.016	0.006	32.623	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	71	PRO	0	-0.013	0.004	32.521	0.000	0.000	0.000	0.000	0.000	0.000
54	A	72	LEU	0	-0.024	-0.017	28.248	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	73	HIS	0	0.051	0.019	22.548	0.015	0.015	0.000	0.000	0.000	0.000
56	A	74	GLY	0	0.026	0.006	23.193	0.004	0.004	0.000	0.000	0.000	0.000
57	A	75	TYR	0	0.051	-0.002	12.659	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	76	THR	0	-0.103	-0.052	15.273	-0.027	-0.027	0.000	0.000	0.000	0.000
59	A	77	SER	0	-0.045	-0.004	18.347	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	78	SER	0	-0.009	-0.038	22.135	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	79	ARG	1	0.809	0.881	25.058	0.222	0.222	0.000	0.000	0.000	0.000
62	A	80	TRP	0	0.013	0.000	27.213	0.006	0.006	0.000	0.000	0.000	0.000
63	A	81	ALA	0	-0.001	0.010	25.793	0.006	0.006	0.000	0.000	0.000	0.000
64	A	82	GLU	-1	-0.808	-0.907	27.687	-0.178	-0.178	0.000	0.000	0.000	0.000
65	A	83	HIS	0	-0.042	-0.019	24.866	0.016	0.016	0.000	0.000	0.000	0.000
66	A	84	TYR	0	0.041	0.008	24.529	0.004	0.004	0.000	0.000	0.000	0.000
67	A	85	MET	0	-0.017	0.017	28.468	0.014	0.014	0.000	0.000	0.000	0.000
68	A	86	ARG	1	0.868	0.934	31.379	0.170	0.170	0.000	0.000	0.000	0.000
69	A	87	PRO	0	-0.009	0.000	32.917	0.011	0.011	0.000	0.000	0.000	0.000
70	A	88	VAL	0	0.040	0.014	33.382	0.011	0.011	0.000	0.000	0.000	0.000
71	A	89	ILE	0	-0.009	-0.006	33.147	0.008	0.008	0.000	0.000	0.000	0.000
72	A	90	GLU	-1	-0.846	-0.920	36.997	-0.103	-0.103	0.000	0.000	0.000	0.000
73	A	91	PHE	0	0.015	-0.004	39.014	0.005	0.005	0.000	0.000	0.000	0.000
74	A	92	LEU	0	-0.012	-0.009	37.192	0.006	0.006	0.000	0.000	0.000	0.000
75	A	93	LEU	0	0.001	0.004	39.829	0.004	0.004	0.000	0.000	0.000	0.000
76	A	94	LYS	1	0.880	0.938	43.020	0.102	0.102	0.000	0.000	0.000	0.000
77	A	95	GLU	-1	-0.865	-0.913	43.454	-0.077	-0.077	0.000	0.000	0.000	0.000
78	A	96	GLY	0	0.008	0.028	45.894	0.004	0.004	0.000	0.000	0.000	0.000
79	A	97	TYR	0	-0.094	-0.064	42.605	0.004	0.004	0.000	0.000	0.000	0.000
80	A	98	ASN	0	0.016	0.002	42.945	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	99	VAL	0	-0.022	-0.018	36.873	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	100	LEU	0	-0.012	0.004	34.519	0.000	0.000	0.000	0.000	0.000	0.000
83	A	101	ALA	0	0.019	0.009	32.754	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	102	PHE	0	-0.007	-0.014	27.728	0.001	0.001	0.000	0.000	0.000	0.000
85	A	103	ASP	-1	-0.721	-0.847	24.908	-0.267	-0.267	0.000	0.000	0.000	0.000
86	A	104	PHE	0	0.018	0.013	22.791	0.015	0.015	0.000	0.000	0.000	0.000
87	A	105	ARG	1	0.828	0.854	20.369	0.180	0.180	0.000	0.000	0.000	0.000
88	A	106	ALA	0	-0.078	-0.044	17.615	-0.035	-0.035	0.000	0.000	0.000	0.000
89	A	107	HIS	0	0.001	0.018	18.875	-0.085	-0.085	0.000	0.000	0.000	0.000
90	A	108	GLY	0	0.033	0.007	21.077	0.032	0.032	0.000	0.000	0.000	0.000
91	A	109	LYS	1	0.799	0.887	23.414	0.184	0.184	0.000	0.000	0.000	0.000
92	A	110	SER	0	-0.030	-0.002	24.138	0.021	0.021	0.000	0.000	0.000	0.000
93	A	111	GLY	0	0.058	0.041	22.867	-0.038	-0.038	0.000	0.000	0.000	0.000
94	A	112	GLY	0	0.015	0.002	21.493	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	113	LYS	1	0.884	0.925	16.201	0.272	0.272	0.000	0.000	0.000	0.000
96	A	114	TYR	0	-0.001	-0.025	13.838	0.033	0.033	0.000	0.000	0.000	0.000
97	A	115	THR	0	-0.009	-0.005	13.711	0.018	0.018	0.000	0.000	0.000	0.000
98	A	116	THR	0	-0.022	-0.011	14.089	-0.054	-0.054	0.000	0.000	0.000	0.000
99	A	117	VAL	0	0.019	0.003	14.883	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	118	GLY	0	0.007	0.002	17.209	0.040	0.040	0.000	0.000	0.000	0.000
101	A	119	ASP	-1	-0.935	-0.960	19.585	-0.090	-0.090	0.000	0.000	0.000	0.000
102	A	120	LYS	1	0.908	0.938	21.094	0.155	0.155	0.000	0.000	0.000	0.000
103	A	121	GLU	-1	-0.783	-0.868	20.004	-0.267	-0.267	0.000	0.000	0.000	0.000
104	A	122	ILE	0	-0.002	-0.005	24.290	0.007	0.007	0.000	0.000	0.000	0.000
105	A	123	LEU	0	-0.006	-0.004	25.256	0.009	0.009	0.000	0.000	0.000	0.000
106	A	124	ASP	-1	-0.769	-0.873	24.546	-0.211	-0.211	0.000	0.000	0.000	0.000
107	A	125	LEU	0	0.008	0.014	27.996	0.006	0.006	0.000	0.000	0.000	0.000
108	A	126	LYS	1	0.873	0.936	30.197	0.093	0.093	0.000	0.000	0.000	0.000
109	A	127	ALA	0	0.009	0.013	30.782	0.007	0.007	0.000	0.000	0.000	0.000
110	A	128	GLY	0	0.007	0.007	32.079	0.004	0.004	0.000	0.000	0.000	0.000
111	A	129	VAL	0	-0.003	-0.020	33.803	0.006	0.006	0.000	0.000	0.000	0.000
112	A	130	LYS	1	0.818	0.886	35.870	0.083	0.083	0.000	0.000	0.000	0.000
113	A	131	TRP	0	0.055	0.028	35.875	0.004	0.004	0.000	0.000	0.000	0.000
114	A	132	LEU	0	0.028	0.010	37.817	0.003	0.003	0.000	0.000	0.000	0.000
115	A	133	LYS	1	0.815	0.912	40.097	0.076	0.076	0.000	0.000	0.000	0.000
116	A	134	ASP	-1	-0.823	-0.894	39.443	-0.075	-0.075	0.000	0.000	0.000	0.000
117	A	135	ASN	0	-0.082	-0.040	39.880	0.004	0.004	0.000	0.000	0.000	0.000
118	A	136	TYR	0	0.014	0.014	41.668	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	137	PRO	0	0.037	0.033	44.618	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	138	GLU	-1	-0.853	-0.948	45.971	-0.069	-0.069	0.000	0.000	0.000	0.000
121	A	139	LYS	1	0.804	0.911	44.681	0.076	0.076	0.000	0.000	0.000	0.000
122	A	140	SER	0	0.000	-0.002	42.331	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	141	LYS	1	0.898	0.947	44.284	0.058	0.058	0.000	0.000	0.000	0.000
124	A	142	ARG	1	0.855	0.932	44.748	0.061	0.061	0.000	0.000	0.000	0.000
125	A	143	ILE	0	0.054	0.020	38.327	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	144	GLY	0	0.062	0.032	39.025	0.005	0.005	0.000	0.000	0.000	0.000
127	A	145	VAL	0	-0.050	-0.010	33.459	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	146	ILE	0	0.039	0.011	33.455	0.006	0.006	0.000	0.000	0.000	0.000
129	A	147	GLY	0	0.001	0.015	30.015	-0.011	-0.011	0.000	0.000	0.000	0.000
130	A	148	PHE	0	0.025	0.004	27.803	0.009	0.009	0.000	0.000	0.000	0.000
131	A	149	SER	0	-0.009	-0.020	22.803	-0.029	-0.029	0.000	0.000	0.000	0.000
132	A	150	MET	0	-0.043	-0.018	18.178	0.014	0.014	0.000	0.000	0.000	0.000
133	A	151	GLY	0	0.072	0.038	23.260	0.017	0.017	0.000	0.000	0.000	0.000
134	A	152	ALA	0	-0.048	0.000	26.368	0.018	0.018	0.000	0.000	0.000	0.000
135	A	153	LEU	0	0.009	0.008	23.061	0.015	0.015	0.000	0.000	0.000	0.000
136	A	154	VAL	0	-0.022	-0.013	24.873	0.015	0.015	0.000	0.000	0.000	0.000
137	A	155	ALA	0	0.019	0.012	27.473	0.011	0.011	0.000	0.000	0.000	0.000
138	A	156	ILE	0	-0.012	-0.003	29.736	0.010	0.010	0.000	0.000	0.000	0.000
139	A	157	ARG	1	0.831	0.904	24.406	0.108	0.108	0.000	0.000	0.000	0.000
140	A	158	GLY	0	0.029	-0.010	30.294	0.007	0.007	0.000	0.000	0.000	0.000
141	A	159	LEU	0	-0.040	-0.016	32.357	0.007	0.007	0.000	0.000	0.000	0.000
142	A	160	SER	0	-0.024	0.007	33.282	0.009	0.009	0.000	0.000	0.000	0.000
143	A	161	GLU	-1	-0.810	-0.872	29.824	-0.072	-0.072	0.000	0.000	0.000	0.000
144	A	162	VAL	0	-0.003	0.005	33.569	0.001	0.001	0.000	0.000	0.000	0.000
145	A	163	LYS	1	0.928	0.971	36.343	0.056	0.056	0.000	0.000	0.000	0.000
146	A	164	GLU	-1	-0.851	-0.953	39.155	-0.067	-0.067	0.000	0.000	0.000	0.000
147	A	165	ILE	0	-0.035	0.010	34.835	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	166	CYS	0	-0.015	0.004	39.282	0.003	0.003	0.000	0.000	0.000	0.000
149	A	167	CYS	0	-0.050	-0.005	40.459	0.003	0.003	0.000	0.000	0.000	0.000
150	A	168	GLY	0	0.043	0.002	36.381	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	169	VAL	0	-0.004	0.016	35.248	0.005	0.005	0.000	0.000	0.000	0.000
152	A	170	ALA	0	0.003	-0.011	31.352	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	171	ASP	-1	-0.779	-0.877	30.905	-0.135	-0.135	0.000	0.000	0.000	0.000
154	A	172	SER	0	-0.002	-0.026	27.382	-0.017	-0.017	0.000	0.000	0.000	0.000
155	A	173	PRO	0	0.024	0.008	26.571	-0.018	-0.018	0.000	0.000	0.000	0.000
156	A	174	PRO	0	-0.017	-0.020	22.512	0.013	0.013	0.000	0.000	0.000	0.000
157	A	175	ILE	0	0.007	0.015	24.630	0.003	0.003	0.000	0.000	0.000	0.000
158	A	176	TYR	0	0.021	-0.003	23.253	0.016	0.016	0.000	0.000	0.000	0.000
159	A	177	LEU	0	0.048	0.025	18.689	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	178	ASP	-1	-0.722	-0.842	17.362	-0.017	-0.017	0.000	0.000	0.000	0.000
161	A	179	LYS	1	0.851	0.925	17.766	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	180	THR	0	0.001	-0.013	18.991	0.000	0.000	0.000	0.000	0.000	0.000
163	A	181	GLY	0	0.026	0.014	15.721	-0.037	-0.037	0.000	0.000	0.000	0.000
164	A	182	ALA	0	-0.013	-0.017	15.571	-0.029	-0.029	0.000	0.000	0.000	0.000
165	A	183	ARG	1	0.706	0.819	16.683	0.108	0.108	0.000	0.000	0.000	0.000
166	A	184	GLY	0	0.073	0.035	16.102	0.000	0.000	0.000	0.000	0.000	0.000
167	A	185	MET	0	-0.004	-0.014	10.519	-0.027	-0.027	0.000	0.000	0.000	0.000
168	A	186	LYS	1	0.872	0.948	14.174	0.043	0.043	0.000	0.000	0.000	0.000
169	A	187	TYR	0	-0.040	-0.019	16.528	0.030	0.030	0.000	0.000	0.000	0.000
170	A	188	PHE	0	0.045	0.004	11.600	-0.028	-0.028	0.000	0.000	0.000	0.000
171	A	189	ALA	0	-0.005	0.000	13.178	-0.038	-0.038	0.000	0.000	0.000	0.000
172	A	190	LYS	1	0.943	0.976	14.199	0.215	0.215	0.000	0.000	0.000	0.000
173	A	191	LEU	0	-0.037	0.008	12.851	0.009	0.009	0.000	0.000	0.000	0.000
174	A	192	PRO	0	0.053	0.036	14.075	0.034	0.034	0.000	0.000	0.000	0.000
175	A	193	GLU	-1	-0.787	-0.903	10.038	-0.572	-0.572	0.000	0.000	0.000	0.000
176	A	194	TRP	0	0.032	0.008	9.752	-0.413	-0.413	0.000	0.000	0.000	0.000
177	A	195	LEU	0	-0.022	0.000	10.694	-0.268	-0.268	0.000	0.000	0.000	0.000
178	A	196	TYR	0	-0.018	-0.019	6.013	-0.146	-0.146	0.000	0.000	0.000	0.000
179	A	197	SER	0	-0.025	-0.039	6.255	-0.419	-0.419	0.000	0.000	0.000	0.000
180	A	198	PHE	0	-0.038	-0.003	6.386	-0.914	-0.914	0.000	0.000	0.000	0.000
181	A	199	VAL	0	-0.003	-0.010	9.093	-0.085	-0.085	0.000	0.000	0.000	0.000
182	A	200	LYS	1	0.839	0.918	3.124	-1.971	-0.829	0.085	-0.582	-0.645	0.007
183	A	201	PRO	0	0.029	0.011	4.302	0.481	0.570	-0.001	-0.006	-0.082	0.000
184	A	202	PHE	0	0.015	0.009	6.222	0.730	0.730	0.000	0.000	0.000	0.000
185	A	203	SER	0	0.004	0.009	9.379	0.374	0.374	0.000	0.000	0.000	0.000
186	A	204	GLU	-1	-0.826	-0.890	4.748	0.170	0.343	-0.001	-0.010	-0.162	0.000
187	A	205	LEU	0	-0.003	0.011	8.599	0.288	0.288	0.000	0.000	0.000	0.000
188	A	206	PHE	0	-0.040	-0.016	10.076	0.183	0.183	0.000	0.000	0.000	0.000
189	A	207	SER	0	-0.044	-0.012	11.539	0.129	0.129	0.000	0.000	0.000	0.000
190	A	208	GLY	0	0.099	0.034	13.367	-0.045	-0.045	0.000	0.000	0.000	0.000
191	A	209	GLY	0	-0.068	-0.026	17.045	0.010	0.010	0.000	0.000	0.000	0.000
192	A	210	ARG	1	0.808	0.865	19.400	-0.029	-0.029	0.000	0.000	0.000	0.000
193	A	211	PRO	0	0.017	0.017	16.877	0.002	0.002	0.000	0.000	0.000	0.000
194	A	212	ILE	0	0.042	0.042	20.203	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	213	ASN	0	-0.020	-0.009	22.803	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	214	VAL	0	0.037	0.013	25.012	0.000	0.000	0.000	0.000	0.000	0.000
197	A	215	LEU	0	0.056	0.019	27.605	0.000	0.000	0.000	0.000	0.000	0.000
198	A	216	ASN	0	-0.015	0.017	29.374	0.006	0.006	0.000	0.000	0.000	0.000
199	A	217	TYR	0	0.010	-0.016	27.900	0.002	0.002	0.000	0.000	0.000	0.000
200	A	218	THR	0	-0.081	-0.027	32.781	0.000	0.000	0.000	0.000	0.000	0.000
201	A	219	ASN	0	0.018	0.016	34.750	0.003	0.003	0.000	0.000	0.000	0.000
202	A	220	SER	0	-0.016	-0.018	34.838	0.002	0.002	0.000	0.000	0.000	0.000
203	A	221	ILE	0	-0.007	-0.005	33.700	0.001	0.001	0.000	0.000	0.000	0.000
204	A	222	LYS	1	0.855	0.921	37.982	0.039	0.039	0.000	0.000	0.000	0.000
205	A	223	LYS	1	0.817	0.924	39.200	0.066	0.066	0.000	0.000	0.000	0.000
206	A	224	PRO	0	0.048	0.025	40.591	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	225	LEU	0	-0.016	-0.008	34.541	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	226	PHE	0	0.016	0.015	38.008	0.003	0.003	0.000	0.000	0.000	0.000
209	A	227	LEU	0	-0.005	-0.006	33.278	-0.009	-0.009	0.000	0.000	0.000	0.000
210	A	228	ILE	0	0.053	0.025	33.725	0.004	0.004	0.000	0.000	0.000	0.000
211	A	229	ILE	0	-0.004	0.003	28.830	-0.009	-0.009	0.000	0.000	0.000	0.000
212	A	230	GLY	0	0.029	0.033	30.834	0.007	0.007	0.000	0.000	0.000	0.000
213	A	231	ARG	1	0.805	0.842	30.801	0.071	0.071	0.000	0.000	0.000	0.000
214	A	232	ARG	1	0.893	0.946	29.965	0.105	0.105	0.000	0.000	0.000	0.000
215	A	233	ASP	-1	-0.754	-0.861	25.346	-0.188	-0.188	0.000	0.000	0.000	0.000
216	A	234	THR	0	-0.023	-0.005	22.673	0.011	0.011	0.000	0.000	0.000	0.000
217	A	235	LEU	0	-0.026	-0.016	19.001	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	236	VAL	0	-0.048	-0.008	22.439	0.013	0.013	0.000	0.000	0.000	0.000
219	A	237	LYS	1	0.869	0.926	25.528	0.048	0.048	0.000	0.000	0.000	0.000
220	A	238	VAL	0	0.060	0.019	28.482	0.001	0.001	0.000	0.000	0.000	0.000
221	A	239	GLU	-1	-0.770	-0.886	31.832	-0.050	-0.050	0.000	0.000	0.000	0.000
222	A	240	GLU	-1	-0.797	-0.854	26.125	-0.069	-0.069	0.000	0.000	0.000	0.000
223	A	241	VAL	0	0.023	0.004	30.155	0.002	0.002	0.000	0.000	0.000	0.000
224	A	242	GLN	0	-0.028	-0.007	32.298	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	243	GLU	-1	-0.797	-0.882	32.551	-0.019	-0.019	0.000	0.000	0.000	0.000
226	A	244	PHE	0	-0.031	-0.029	31.089	0.003	0.003	0.000	0.000	0.000	0.000
227	A	245	TYR	0	-0.006	-0.008	34.008	0.003	0.003	0.000	0.000	0.000	0.000
228	A	246	GLU	-1	-0.795	-0.886	37.443	-0.032	-0.032	0.000	0.000	0.000	0.000
229	A	247	ARG	1	0.858	0.913	32.951	0.022	0.022	0.000	0.000	0.000	0.000
230	A	248	ASN	0	0.003	-0.017	36.959	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	249	LYS	1	0.846	0.914	38.920	0.035	0.035	0.000	0.000	0.000	0.000
232	A	250	HIS	0	-0.077	-0.035	41.950	0.002	0.002	0.000	0.000	0.000	0.000
233	A	251	VAL	0	-0.050	-0.022	40.398	0.002	0.002	0.000	0.000	0.000	0.000
234	A	252	ASN	0	-0.047	-0.042	39.791	0.000	0.000	0.000	0.000	0.000	0.000
235	A	253	PRO	0	0.009	0.008	43.309	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	254	ASN	0	-0.015	0.001	43.971	0.000	0.000	0.000	0.000	0.000	0.000
237	A	255	VAL	0	-0.041	-0.001	38.333	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	256	GLU	-1	-0.803	-0.894	40.169	-0.059	-0.059	0.000	0.000	0.000	0.000
239	A	257	LEU	0	-0.019	-0.018	35.600	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	258	TRP	0	-0.037	-0.004	37.647	0.001	0.001	0.000	0.000	0.000	0.000
241	A	259	VAL	0	0.014	0.005	35.109	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	260	THR	0	0.038	0.025	34.479	0.003	0.003	0.000	0.000	0.000	0.000
243	A	261	ASP	-1	-0.798	-0.872	35.287	-0.078	-0.078	0.000	0.000	0.000	0.000
244	A	262	ALA	0	0.040	0.032	32.473	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	263	PRO	0	-0.001	-0.012	27.822	0.002	0.002	0.000	0.000	0.000	0.000
246	A	264	HIS	0	-0.002	-0.009	23.624	-0.021	-0.021	0.000	0.000	0.000	0.000
247	A	265	VAL	0	-0.064	-0.035	25.629	-0.017	-0.017	0.000	0.000	0.000	0.000
248	A	266	ARG	1	0.913	0.956	25.088	0.232	0.232	0.000	0.000	0.000	0.000
249	A	267	THR	0	0.003	0.010	30.635	0.008	0.008	0.000	0.000	0.000	0.000
250	A	268	ILE	0	-0.021	0.005	32.491	0.006	0.006	0.000	0.000	0.000	0.000
251	A	269	GLN	0	0.005	0.005	30.846	-0.008	-0.008	0.000	0.000	0.000	0.000
252	A	270	VAL	0	-0.058	-0.034	33.121	0.002	0.002	0.000	0.000	0.000	0.000
253	A	271	PHE	0	0.021	0.011	35.899	0.006	0.006	0.000	0.000	0.000	0.000
254	A	272	PRO	0	0.004	0.013	38.086	0.001	0.001	0.000	0.000	0.000	0.000
255	A	273	GLU	-1	-0.861	-0.939	39.362	-0.092	-0.092	0.000	0.000	0.000	0.000
256	A	274	GLU	-1	-0.817	-0.906	41.308	-0.074	-0.074	0.000	0.000	0.000	0.000
257	A	275	TRP	0	-0.036	-0.038	34.490	0.001	0.001	0.000	0.000	0.000	0.000
258	A	276	LYS	1	0.818	0.906	38.729	0.118	0.118	0.000	0.000	0.000	0.000
259	A	277	SER	0	-0.040	-0.021	41.668	0.001	0.001	0.000	0.000	0.000	0.000
260	A	278	ARG	1	0.938	0.967	41.841	0.072	0.072	0.000	0.000	0.000	0.000
261	A	279	VAL	0	-0.022	-0.015	38.064	0.002	0.002	0.000	0.000	0.000	0.000
262	A	280	GLY	0	0.059	0.041	41.403	0.001	0.001	0.000	0.000	0.000	0.000
263	A	281	GLU	-1	-0.890	-0.945	44.548	-0.064	-0.064	0.000	0.000	0.000	0.000
264	A	282	PHE	0	-0.031	-0.002	40.158	0.004	0.004	0.000	0.000	0.000	0.000
265	A	283	LEU	0	-0.004	-0.011	39.959	0.002	0.002	0.000	0.000	0.000	0.000
266	A	284	LYS	1	0.928	0.958	43.976	0.061	0.061	0.000	0.000	0.000	0.000
267	A	285	ARG	1	0.765	0.870	45.397	0.064	0.064	0.000	0.000	0.000	0.000
268	A	286	TRP	0	-0.014	-0.019	43.443	0.005	0.005	0.000	0.000	0.000	0.000
269	A	287	MET	0	-0.032	-0.007	42.385	0.001	0.001	0.000	0.000	0.000	0.000
270	A	288	GLY	0	0.014	0.017	46.104	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:19:HIS)