FMO DATABASE

FMODB ID: K22V3

Calculation Name: 4MCK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4MCK

Chain ID: A

ChEMBL ID:

UniProt ID: P29022

Base Structure: X-ray

Registration Date: 2023-09-27

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	OptH
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	198
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2284661.912037
FMO2-HF: Nuclear repulsion	2205858.115456
FMO2-HF: Total energy	-78803.796581
FMO2-MP2: Total energy	-79030.682395

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:PHE)

Summations of interaction energy for fragment #1(A:-4:PHE)

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.
-19.408	-12.923	18.833	-10.072	-15.245	-0.047

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

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 : 0.005

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	ALA	0	0.027	-0.002	3.856	-1.286	0.807	0.029	-0.889	-1.233	0.007
4	A	-1	GLU	-1	-0.869	-0.916	5.651	0.157	0.157	0.000	0.000	0.000	0.000
5	A	0	PHE	0	-0.003	-0.010	2.517	-2.840	-1.203	1.986	-0.870	-2.752	0.003
6	A	1	VAL	0	-0.018	0.002	3.263	-0.621	0.056	0.046	-0.144	-0.579	0.000
7	A	2	VAL	0	-0.022	0.002	5.968	0.089	0.089	0.000	0.000	0.000	0.000
8	A	3	SER	0	0.054	0.040	9.150	-0.037	-0.037	0.000	0.000	0.000	0.000
9	A	4	ASP	-1	-0.805	-0.934	11.490	-0.101	-0.101	0.000	0.000	0.000	0.000
10	A	5	ALA	0	-0.052	-0.018	15.061	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	6	PHE	0	-0.019	0.000	11.295	0.016	0.016	0.000	0.000	0.000	0.000
12	A	7	PHE	0	0.034	0.010	13.221	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	8	ASN	0	-0.019	-0.033	15.109	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	9	GLY	0	-0.012	0.010	17.771	0.003	0.003	0.000	0.000	0.000	0.000
15	A	10	ILE	0	-0.009	0.011	14.200	0.002	0.002	0.000	0.000	0.000	0.000
16	A	11	LYS	1	0.946	0.984	18.610	0.080	0.080	0.000	0.000	0.000	0.000
17	A	12	ASN	0	-0.062	-0.040	20.769	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	13	GLN	0	-0.056	-0.018	21.774	0.008	0.008	0.000	0.000	0.000	0.000
19	A	14	ALA	0	0.015	0.008	24.316	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	15	GLY	0	0.027	0.034	26.137	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	16	SER	0	0.002	-0.039	28.095	0.004	0.004	0.000	0.000	0.000	0.000
22	A	17	GLY	0	-0.012	-0.001	30.284	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	18	CYS	0	-0.067	0.012	21.378	0.001	0.001	0.000	0.000	0.000	0.000
24	A	19	GLU	-1	-0.772	-0.892	27.467	-0.086	-0.086	0.000	0.000	0.000	0.000
25	A	20	GLY	0	-0.001	-0.002	24.464	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	21	LYS	1	0.911	0.958	23.737	0.034	0.034	0.000	0.000	0.000	0.000
27	A	22	ASN	0	-0.053	-0.040	24.399	0.001	0.001	0.000	0.000	0.000	0.000
28	A	23	PHE	0	0.008	0.030	21.987	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	24	TYR	0	-0.021	-0.047	18.697	-0.024	-0.024	0.000	0.000	0.000	0.000
30	A	25	THR	0	0.016	0.000	18.488	0.010	0.010	0.000	0.000	0.000	0.000
31	A	26	ARG	1	0.864	0.911	10.126	0.118	0.118	0.000	0.000	0.000	0.000
32	A	27	SER	0	0.013	0.007	14.170	-0.048	-0.048	0.000	0.000	0.000	0.000
33	A	28	ALA	0	0.029	0.009	15.921	-0.022	-0.022	0.000	0.000	0.000	0.000
34	A	29	PHE	0	0.009	-0.005	7.845	-0.018	-0.018	0.000	0.000	0.000	0.000
35	A	30	LEU	0	0.016	0.003	9.708	-0.107	-0.107	0.000	0.000	0.000	0.000
36	A	31	SER	0	-0.011	-0.002	12.056	-0.019	-0.019	0.000	0.000	0.000	0.000
37	A	32	ALA	0	-0.059	-0.034	13.360	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	33	VAL	0	0.020	0.001	7.418	-0.057	-0.057	0.000	0.000	0.000	0.000
39	A	34	ASN	0	-0.023	-0.002	10.031	-0.104	-0.104	0.000	0.000	0.000	0.000
40	A	35	ALA	0	-0.060	-0.019	11.762	0.015	0.015	0.000	0.000	0.000	0.000
41	A	36	TYR	0	-0.066	-0.041	10.873	0.055	0.055	0.000	0.000	0.000	0.000
42	A	37	PRO	0	0.058	0.029	8.283	-0.276	-0.276	0.000	0.000	0.000	0.000
43	A	38	GLY	0	0.021	0.005	7.090	-0.295	-0.295	0.000	0.000	0.000	0.000
44	A	39	PHE	0	0.015	-0.018	6.298	-0.138	-0.138	0.000	0.000	0.000	0.000
45	A	40	ALA	0	-0.064	-0.018	2.082	-0.904	-1.273	3.121	-1.389	-1.363	0.002
46	A	41	HIS	0	-0.017	-0.017	1.881	-10.111	-10.527	11.882	-5.437	-6.029	-0.062
47	A	42	GLY	0	0.013	0.013	4.542	0.602	0.686	-0.001	-0.032	-0.052	0.000
48	A	43	GLY	0	0.012	0.005	6.129	0.144	0.144	0.000	0.000	0.000	0.000
49	A	44	THR	0	-0.062	-0.041	6.709	0.196	0.196	0.000	0.000	0.000	0.000
50	A	45	GLU	-1	-0.867	-0.937	2.421	2.921	4.255	0.563	-0.523	-1.373	0.002
51	A	46	VAL	0	-0.025	-0.016	4.314	1.888	2.101	0.000	-0.015	-0.197	0.000
52	A	47	GLU	-1	-0.831	-0.900	6.772	0.465	0.465	0.000	0.000	0.000	0.000
53	A	48	GLY	0	0.049	0.033	2.323	-1.835	-1.328	1.033	-0.867	-0.673	0.002
54	A	49	LYS	1	0.959	0.962	3.268	-5.067	-4.824	0.040	0.281	-0.564	0.000
55	A	50	ARG	1	0.900	0.949	4.848	-1.816	-1.818	-0.001	-0.005	0.008	0.000
56	A	51	GLU	-1	-0.739	-0.841	5.554	-1.499	-1.499	0.000	0.000	0.000	0.000
57	A	52	ILE	0	0.006	0.007	2.660	-0.291	0.193	0.135	-0.182	-0.438	-0.001
58	A	53	ALA	0	-0.005	-0.003	6.418	0.005	0.005	0.000	0.000	0.000	0.000
59	A	54	ALA	0	-0.015	-0.024	9.495	-0.048	-0.048	0.000	0.000	0.000	0.000
60	A	55	PHE	0	0.011	0.008	9.292	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	56	PHE	0	0.029	0.003	8.831	0.047	0.047	0.000	0.000	0.000	0.000
62	A	57	ALA	0	-0.031	0.016	12.475	0.032	0.032	0.000	0.000	0.000	0.000
63	A	58	HIS	0	0.015	-0.003	14.190	0.015	0.015	0.000	0.000	0.000	0.000
64	A	59	VAL	0	0.038	0.025	14.179	0.013	0.013	0.000	0.000	0.000	0.000
65	A	60	THR	0	-0.045	-0.002	15.970	0.020	0.020	0.000	0.000	0.000	0.000
66	A	61	HIS	0	0.017	0.000	18.267	0.014	0.014	0.000	0.000	0.000	0.000
67	A	62	GLN	0	-0.012	-0.007	19.215	0.003	0.003	0.000	0.000	0.000	0.000
68	A	63	THR	0	-0.009	0.006	19.668	0.005	0.005	0.000	0.000	0.000	0.000
69	A	64	GLY	0	0.020	0.014	22.177	0.006	0.006	0.000	0.000	0.000	0.000
70	A	65	HIS	0	-0.027	-0.036	20.184	0.003	0.003	0.000	0.000	0.000	0.000
71	A	66	PHE	0	-0.013	-0.011	15.304	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	68	TYR	0	0.014	-0.007	24.356	0.003	0.003	0.000	0.000	0.000	0.000
73	A	69	ILE	0	-0.027	0.024	23.640	-0.014	-0.014	0.000	0.000	0.000	0.000
74	A	70	SER	0	-0.038	-0.037	24.894	-0.013	-0.013	0.000	0.000	0.000	0.000
75	A	71	GLU	-1	-0.796	-0.871	27.558	-0.076	-0.076	0.000	0.000	0.000	0.000
76	A	72	ILE	0	-0.007	-0.009	28.889	0.002	0.002	0.000	0.000	0.000	0.000
77	A	73	ASN	0	-0.011	0.002	31.900	0.007	0.007	0.000	0.000	0.000	0.000
78	A	74	LYS	1	0.945	0.969	31.507	0.071	0.071	0.000	0.000	0.000	0.000
79	A	75	SER	0	-0.030	-0.025	34.527	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	76	ASN	0	0.050	0.028	34.285	0.002	0.002	0.000	0.000	0.000	0.000
81	A	77	ALA	0	0.064	0.015	34.197	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	78	TYR	0	-0.042	-0.016	29.332	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	79	CYS	0	-0.023	-0.034	31.938	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	80	ASP	-1	-0.839	-0.924	32.510	-0.078	-0.078	0.000	0.000	0.000	0.000
85	A	81	ALA	0	0.015	-0.025	34.340	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	82	SER	0	0.007	0.022	35.723	0.003	0.003	0.000	0.000	0.000	0.000
87	A	83	ASN	0	-0.014	0.005	31.219	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	84	ARG	1	0.935	0.970	30.729	0.108	0.108	0.000	0.000	0.000	0.000
89	A	86	TRP	0	0.010	0.000	26.853	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	87	PRO	0	0.009	0.017	31.925	0.002	0.002	0.000	0.000	0.000	0.000
91	A	89	ALA	0	0.036	0.028	34.970	0.005	0.005	0.000	0.000	0.000	0.000
92	A	90	ALA	0	0.039	0.008	36.795	0.001	0.001	0.000	0.000	0.000	0.000
93	A	91	GLY	0	-0.011	-0.001	39.277	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	92	GLN	0	-0.038	-0.007	33.748	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	93	LYS	1	0.889	0.954	33.616	0.071	0.071	0.000	0.000	0.000	0.000
96	A	94	TYR	0	-0.067	-0.043	28.952	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	95	TYR	0	0.073	0.031	28.879	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	96	GLY	0	0.033	0.027	25.652	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	97	ARG	1	0.800	0.885	24.473	0.126	0.126	0.000	0.000	0.000	0.000
100	A	98	GLY	0	0.057	0.031	21.003	-0.017	-0.017	0.000	0.000	0.000	0.000
101	A	99	PRO	0	-0.026	-0.012	16.450	0.015	0.015	0.000	0.000	0.000	0.000
102	A	100	LEU	0	-0.002	-0.005	14.438	0.008	0.008	0.000	0.000	0.000	0.000
103	A	101	GLN	0	-0.088	-0.041	18.714	0.020	0.020	0.000	0.000	0.000	0.000
104	A	102	ILE	0	0.023	0.036	20.710	0.010	0.010	0.000	0.000	0.000	0.000
105	A	103	SER	0	0.019	-0.012	22.547	0.018	0.018	0.000	0.000	0.000	0.000
106	A	104	TRP	0	0.024	0.004	25.842	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	105	ASN	0	0.006	0.002	27.537	-0.012	-0.012	0.000	0.000	0.000	0.000
108	A	106	TYR	0	-0.039	-0.022	26.183	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	107	ASN	0	-0.013	-0.010	23.214	-0.019	-0.019	0.000	0.000	0.000	0.000
110	A	108	TYR	0	-0.004	-0.013	23.936	-0.017	-0.017	0.000	0.000	0.000	0.000
111	A	109	GLY	0	-0.017	-0.008	25.671	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	110	PRO	0	-0.039	-0.015	23.130	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	111	ALA	0	0.058	0.034	21.063	-0.016	-0.016	0.000	0.000	0.000	0.000
114	A	112	GLY	0	-0.002	-0.003	21.910	-0.014	-0.014	0.000	0.000	0.000	0.000
115	A	113	ARG	1	0.887	0.943	24.564	0.158	0.158	0.000	0.000	0.000	0.000
116	A	114	ASP	-1	-0.818	-0.912	17.930	-0.374	-0.374	0.000	0.000	0.000	0.000
117	A	115	ILE	0	-0.047	-0.020	18.802	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	116	GLY	0	0.000	0.013	21.081	0.003	0.003	0.000	0.000	0.000	0.000
119	A	117	PHE	0	-0.062	-0.038	22.761	0.016	0.016	0.000	0.000	0.000	0.000
120	A	118	ASN	0	0.034	0.022	26.763	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	119	GLY	0	0.057	0.029	27.080	0.004	0.004	0.000	0.000	0.000	0.000
122	A	120	LEU	0	-0.035	-0.016	27.834	0.004	0.004	0.000	0.000	0.000	0.000
123	A	121	ALA	0	0.006	0.003	31.226	0.007	0.007	0.000	0.000	0.000	0.000
124	A	122	ASP	-1	-0.874	-0.933	30.185	-0.105	-0.105	0.000	0.000	0.000	0.000
125	A	123	PRO	0	0.018	0.014	28.092	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	124	ASN	0	0.026	-0.009	27.603	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	125	ARG	1	0.973	0.994	26.842	0.142	0.142	0.000	0.000	0.000	0.000
128	A	126	VAL	0	-0.024	-0.006	22.116	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	127	ALA	0	-0.009	-0.021	23.724	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	128	GLN	0	-0.041	-0.016	26.298	0.003	0.003	0.000	0.000	0.000	0.000
131	A	129	ASP	-1	-0.826	-0.907	22.789	-0.178	-0.178	0.000	0.000	0.000	0.000
132	A	130	ALA	0	0.041	0.019	20.061	-0.015	-0.015	0.000	0.000	0.000	0.000
133	A	131	VAL	0	0.003	0.004	17.767	-0.032	-0.032	0.000	0.000	0.000	0.000
134	A	132	ILE	0	-0.017	0.002	18.172	-0.037	-0.037	0.000	0.000	0.000	0.000
135	A	133	ALA	0	0.013	0.009	19.637	-0.020	-0.020	0.000	0.000	0.000	0.000
136	A	134	PHE	0	-0.010	-0.016	14.093	-0.015	-0.015	0.000	0.000	0.000	0.000
137	A	135	LYS	1	0.986	1.006	14.994	0.259	0.259	0.000	0.000	0.000	0.000
138	A	136	THR	0	-0.041	-0.018	16.354	-0.017	-0.017	0.000	0.000	0.000	0.000
139	A	137	ALA	0	-0.018	0.003	15.199	0.002	0.002	0.000	0.000	0.000	0.000
140	A	138	LEU	0	0.027	0.006	9.707	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	139	TRP	0	0.013	0.027	13.245	-0.027	-0.027	0.000	0.000	0.000	0.000
142	A	140	PHE	0	-0.001	-0.008	16.038	0.002	0.002	0.000	0.000	0.000	0.000
143	A	141	TRP	0	-0.002	-0.037	9.714	0.092	0.092	0.000	0.000	0.000	0.000
144	A	142	MET	0	-0.015	0.007	9.311	-0.020	-0.020	0.000	0.000	0.000	0.000
145	A	143	ASN	0	-0.061	-0.028	13.163	0.052	0.052	0.000	0.000	0.000	0.000
146	A	144	ASN	0	-0.100	-0.048	16.327	0.068	0.068	0.000	0.000	0.000	0.000
147	A	145	VAL	0	-0.012	-0.003	13.679	0.042	0.042	0.000	0.000	0.000	0.000
148	A	146	HIS	0	-0.026	-0.033	7.699	0.148	0.148	0.000	0.000	0.000	0.000
149	A	147	ARG	1	0.936	0.959	11.852	0.249	0.249	0.000	0.000	0.000	0.000
150	A	148	LEU	0	-0.021	-0.020	14.324	0.052	0.052	0.000	0.000	0.000	0.000
151	A	149	MET	0	0.014	0.028	8.914	0.053	0.053	0.000	0.000	0.000	0.000
152	A	150	PRO	0	-0.011	0.001	11.439	0.096	0.096	0.000	0.000	0.000	0.000
153	A	151	GLN	0	-0.035	-0.013	12.980	0.052	0.052	0.000	0.000	0.000	0.000
154	A	152	GLY	0	0.019	0.024	14.524	0.022	0.022	0.000	0.000	0.000	0.000
155	A	153	PHE	0	0.036	0.015	13.657	-0.040	-0.040	0.000	0.000	0.000	0.000
156	A	154	GLY	0	0.064	0.038	15.556	-0.040	-0.040	0.000	0.000	0.000	0.000
157	A	155	ALA	0	-0.051	-0.028	17.180	-0.019	-0.019	0.000	0.000	0.000	0.000
158	A	156	THR	0	-0.031	-0.027	13.418	-0.029	-0.029	0.000	0.000	0.000	0.000
159	A	157	ILE	0	0.002	-0.008	16.866	-0.019	-0.019	0.000	0.000	0.000	0.000
160	A	158	ARG	1	0.849	0.895	19.748	0.014	0.014	0.000	0.000	0.000	0.000
161	A	159	ALA	0	-0.021	-0.001	18.082	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	160	ILE	0	-0.023	0.007	16.196	-0.016	-0.016	0.000	0.000	0.000	0.000
163	A	161	ASN	0	-0.008	-0.009	20.540	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	162	GLY	0	0.053	0.030	24.190	0.000	0.000	0.000	0.000	0.000	0.000
165	A	164	LEU	0	-0.055	-0.023	26.778	0.009	0.009	0.000	0.000	0.000	0.000
166	A	165	GLU	-1	-0.773	-0.859	24.069	-0.042	-0.042	0.000	0.000	0.000	0.000
167	A	198	CYS	0	-0.051	-0.001	22.246	0.002	0.002	0.000	0.000	0.000	0.000
168	A	167	ASN	0	-0.021	-0.031	26.910	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	168	GLY	0	0.069	0.037	29.659	0.000	0.000	0.000	0.000	0.000	0.000
170	A	169	ASN	0	-0.014	0.009	30.262	0.002	0.002	0.000	0.000	0.000	0.000
171	A	170	ASN	0	-0.010	-0.020	28.484	0.001	0.001	0.000	0.000	0.000	0.000
172	A	171	PRO	0	0.013	0.010	27.813	0.000	0.000	0.000	0.000	0.000	0.000
173	A	172	ALA	0	0.024	0.013	27.191	0.005	0.005	0.000	0.000	0.000	0.000
174	A	173	GLN	0	0.061	0.030	25.241	0.007	0.007	0.000	0.000	0.000	0.000
175	A	174	MET	0	0.001	0.044	23.202	0.005	0.005	0.000	0.000	0.000	0.000
176	A	175	ASN	0	0.005	-0.037	22.331	0.014	0.014	0.000	0.000	0.000	0.000
177	A	176	ALA	0	-0.014	0.017	22.804	0.012	0.012	0.000	0.000	0.000	0.000
178	A	177	ARG	1	0.778	0.851	18.730	0.078	0.078	0.000	0.000	0.000	0.000
179	A	178	VAL	0	-0.007	-0.006	17.989	0.014	0.014	0.000	0.000	0.000	0.000
180	A	179	GLY	0	-0.017	-0.004	18.408	0.030	0.030	0.000	0.000	0.000	0.000
181	A	180	TYR	0	0.028	0.010	16.862	0.022	0.022	0.000	0.000	0.000	0.000
182	A	181	TYR	0	-0.031	-0.017	10.965	0.041	0.041	0.000	0.000	0.000	0.000
183	A	182	LYS	1	0.952	0.968	14.070	-0.092	-0.092	0.000	0.000	0.000	0.000
184	A	183	GLN	0	-0.020	0.000	15.962	0.039	0.039	0.000	0.000	0.000	0.000
185	A	184	TYR	0	-0.027	-0.045	11.609	0.041	0.041	0.000	0.000	0.000	0.000
186	A	185	CYS	0	-0.014	0.008	11.208	0.110	0.110	0.000	0.000	0.000	0.000
187	A	186	GLN	0	-0.013	-0.001	12.287	0.105	0.105	0.000	0.000	0.000	0.000
188	A	187	GLN	0	-0.027	-0.014	13.345	0.010	0.010	0.000	0.000	0.000	0.000
189	A	188	LEU	0	-0.055	-0.018	7.067	-0.016	-0.016	0.000	0.000	0.000	0.000
190	A	189	ARG	1	0.901	0.958	9.160	-0.203	-0.203	0.000	0.000	0.000	0.000
191	A	190	VAL	0	-0.020	0.000	8.652	0.171	0.171	0.000	0.000	0.000	0.000
192	A	191	ASP	-1	-0.849	-0.921	11.264	0.411	0.411	0.000	0.000	0.000	0.000
193	A	192	PRO	0	0.001	-0.011	12.435	0.083	0.083	0.000	0.000	0.000	0.000
194	A	193	GLY	0	0.006	0.015	14.060	-0.020	-0.020	0.000	0.000	0.000	0.000
195	A	194	PRO	0	0.029	0.007	15.370	-0.033	-0.033	0.000	0.000	0.000	0.000
196	A	195	ASN	0	-0.035	-0.026	17.388	-0.009	-0.009	0.000	0.000	0.000	0.000
197	A	196	LEU	0	0.002	0.010	16.490	-0.016	-0.016	0.000	0.000	0.000	0.000
198	A	197	THR	0	0.096	0.032	19.233	-0.016	-0.016	0.000	0.000	0.000	0.000

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