FMO DATABASE

FMODB ID: QYRMY

Calculation Name: 4MI2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4MI2

Chain ID: A

ChEMBL ID:

UniProt ID: B1MJ43

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	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	260
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2871125.800855
FMO2-HF: Nuclear repulsion	2778021.222685
FMO2-HF: Total energy	-93104.57817
FMO2-MP2: Total energy	-93377.708682

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:8:ALA)

Summations of interaction energy for fragment #1(A:8:ALA)

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.
-18.738	-9.83	6.144	-6.83	-8.22	-0.067

Interaction energy analysis for fragmet #1(A:8:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / q_NPA : 0.012

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	10	ALA	0	-0.022	0.013	3.808	-0.561	1.185	-0.010	-0.908	-0.828	0.003
4	A	11	TYR	0	0.058	0.005	5.069	0.452	0.493	-0.001	-0.004	-0.036	0.000
5	A	12	SER	0	-0.044	-0.014	8.507	0.237	0.237	0.000	0.000	0.000	0.000
6	A	13	VAL	0	0.042	0.027	11.646	-0.024	-0.024	0.000	0.000	0.000	0.000
7	A	14	ASN	0	-0.007	0.012	15.389	0.058	0.058	0.000	0.000	0.000	0.000
8	A	15	HIS	0	0.049	0.004	17.741	-0.007	-0.007	0.000	0.000	0.000	0.000
9	A	16	ALA	0	-0.056	-0.024	21.197	0.017	0.017	0.000	0.000	0.000	0.000
10	A	17	GLY	0	0.061	0.038	20.422	0.011	0.011	0.000	0.000	0.000	0.000
11	A	18	VAL	0	-0.035	-0.015	16.854	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	19	ALA	0	0.025	0.011	14.500	-0.016	-0.016	0.000	0.000	0.000	0.000
13	A	20	ALA	0	-0.019	-0.014	12.048	0.028	0.028	0.000	0.000	0.000	0.000
14	A	21	ILE	0	0.003	-0.004	9.034	-0.143	-0.143	0.000	0.000	0.000	0.000
15	A	22	VAL	0	-0.021	-0.012	7.064	0.285	0.285	0.000	0.000	0.000	0.000
16	A	23	LEU	0	-0.023	-0.013	5.848	-1.073	-1.073	0.000	0.000	0.000	0.000
17	A	24	ASP	-1	-0.898	-0.965	3.182	-0.352	0.534	0.042	-0.313	-0.615	0.000
18	A	25	ARG	1	0.825	0.888	2.638	-1.801	0.000	0.831	-1.203	-1.429	-0.012
19	A	26	PRO	0	0.014	0.011	4.922	-0.065	-0.025	-0.001	-0.004	-0.034	0.000
20	A	27	GLU	-1	-0.920	-0.965	8.277	0.443	0.443	0.000	0.000	0.000	0.000
21	A	28	ALA	0	-0.026	-0.007	7.946	-0.034	-0.034	0.000	0.000	0.000	0.000
22	A	29	SER	0	-0.056	-0.031	9.870	-0.102	-0.102	0.000	0.000	0.000	0.000
23	A	30	ASN	0	-0.017	-0.017	6.897	-0.187	-0.187	0.000	0.000	0.000	0.000
24	A	31	ALA	0	0.013	0.017	7.920	-0.127	-0.127	0.000	0.000	0.000	0.000
25	A	32	LEU	0	0.039	0.002	6.967	0.054	0.054	0.000	0.000	0.000	0.000
26	A	33	ASP	-1	-0.811	-0.896	5.346	0.800	0.800	0.000	0.000	0.000	0.000
27	A	34	ARG	1	0.926	0.916	7.272	-0.288	-0.288	0.000	0.000	0.000	0.000
28	A	35	THR	0	0.003	0.024	2.732	-0.662	-0.295	0.216	-0.148	-0.434	0.000
29	A	36	MET	0	-0.004	0.014	2.972	-1.546	-1.152	1.200	-0.441	-1.153	0.000
30	A	37	LYS	1	0.763	0.878	4.500	-0.314	-0.319	-0.001	-0.008	0.014	0.000
31	A	38	THR	0	-0.022	-0.024	6.815	0.001	0.001	0.000	0.000	0.000	0.000
32	A	39	GLU	-1	-0.831	-0.931	2.243	-14.677	-11.039	3.868	-3.801	-3.705	-0.058
33	A	40	LEU	0	-0.007	0.003	5.833	0.029	0.029	0.000	0.000	0.000	0.000
34	A	41	LEU	0	-0.003	0.005	7.884	0.190	0.190	0.000	0.000	0.000	0.000
35	A	42	GLN	0	-0.012	-0.013	8.552	-0.032	-0.032	0.000	0.000	0.000	0.000
36	A	43	ALA	0	0.002	0.011	8.178	0.176	0.176	0.000	0.000	0.000	0.000
37	A	44	LEU	0	-0.021	-0.018	10.192	0.185	0.185	0.000	0.000	0.000	0.000
38	A	45	LEU	0	-0.004	-0.008	13.345	0.122	0.122	0.000	0.000	0.000	0.000
39	A	46	ALA	0	-0.043	-0.009	12.816	0.096	0.096	0.000	0.000	0.000	0.000
40	A	47	ALA	0	0.003	-0.006	14.265	0.080	0.080	0.000	0.000	0.000	0.000
41	A	48	GLY	0	-0.025	-0.010	15.998	0.068	0.068	0.000	0.000	0.000	0.000
42	A	49	GLY	0	-0.049	-0.016	18.076	0.053	0.053	0.000	0.000	0.000	0.000
43	A	50	ASP	-1	-0.859	-0.928	18.031	-0.341	-0.341	0.000	0.000	0.000	0.000
44	A	51	PRO	0	-0.062	-0.046	20.048	0.006	0.006	0.000	0.000	0.000	0.000
45	A	52	ALA	0	-0.047	-0.018	21.100	0.021	0.021	0.000	0.000	0.000	0.000
46	A	53	VAL	0	-0.028	0.001	17.521	0.003	0.003	0.000	0.000	0.000	0.000
47	A	54	ARG	1	0.807	0.879	20.562	0.237	0.237	0.000	0.000	0.000	0.000
48	A	55	ALA	0	-0.032	-0.020	20.684	0.023	0.023	0.000	0.000	0.000	0.000
49	A	56	VAL	0	0.032	0.024	15.141	-0.030	-0.030	0.000	0.000	0.000	0.000
50	A	57	VAL	0	-0.025	-0.002	14.562	0.056	0.056	0.000	0.000	0.000	0.000
51	A	58	MET	0	-0.010	0.007	12.062	-0.132	-0.132	0.000	0.000	0.000	0.000
52	A	59	SER	0	-0.017	-0.024	11.696	0.149	0.149	0.000	0.000	0.000	0.000
53	A	60	ALA	0	0.015	0.014	9.131	-0.233	-0.233	0.000	0.000	0.000	0.000
54	A	61	ALA	0	0.051	0.048	7.540	0.201	0.201	0.000	0.000	0.000	0.000
55	A	62	GLY	0	0.042	0.021	9.529	0.064	0.064	0.000	0.000	0.000	0.000
56	A	63	LYS	1	0.742	0.829	11.887	0.086	0.086	0.000	0.000	0.000	0.000
57	A	64	ASN	0	0.010	-0.004	13.221	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	65	PHE	0	0.057	0.049	12.002	-0.043	-0.043	0.000	0.000	0.000	0.000
59	A	66	CYS	0	-0.008	0.007	9.749	-0.099	-0.099	0.000	0.000	0.000	0.000
60	A	67	VAL	0	-0.006	-0.008	11.884	0.036	0.036	0.000	0.000	0.000	0.000
61	A	68	GLY	0	0.017	0.007	12.309	0.035	0.035	0.000	0.000	0.000	0.000
62	A	69	GLN	0	0.007	0.025	11.516	-0.052	-0.052	0.000	0.000	0.000	0.000
63	A	70	ASP	-1	-0.815	-0.881	9.452	0.323	0.323	0.000	0.000	0.000	0.000
64	A	71	LEU	0	0.061	0.024	11.542	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	72	ALA	0	0.022	0.015	13.284	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	73	GLU	-1	-0.743	-0.871	10.635	0.073	0.073	0.000	0.000	0.000	0.000
67	A	74	HIS	0	-0.018	-0.020	13.742	-0.016	-0.016	0.000	0.000	0.000	0.000
68	A	75	VAL	0	-0.015	-0.015	16.371	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	76	GLU	-1	-0.857	-0.926	16.850	0.161	0.161	0.000	0.000	0.000	0.000
70	A	77	ALA	0	0.021	0.012	17.457	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	78	LEU	0	-0.046	-0.019	19.292	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	79	ARG	1	0.807	0.884	21.038	-0.124	-0.124	0.000	0.000	0.000	0.000
73	A	80	ASP	-1	-0.974	-0.966	21.632	0.062	0.062	0.000	0.000	0.000	0.000
74	A	81	ASP	-1	-0.791	-0.885	23.299	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	82	PRO	0	0.023	0.013	24.147	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	83	ALA	0	-0.083	-0.034	25.435	-0.010	-0.010	0.000	0.000	0.000	0.000
77	A	84	HIS	1	0.796	0.869	23.529	0.013	0.013	0.000	0.000	0.000	0.000
78	A	85	ALA	0	0.051	0.046	20.750	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	86	MET	0	-0.040	-0.018	19.214	0.001	0.001	0.000	0.000	0.000	0.000
80	A	87	ASP	-1	-0.850	-0.923	19.856	-0.085	-0.085	0.000	0.000	0.000	0.000
81	A	88	THR	0	-0.009	-0.027	13.965	-0.027	-0.027	0.000	0.000	0.000	0.000
82	A	89	VAL	0	-0.012	-0.003	16.083	-0.044	-0.044	0.000	0.000	0.000	0.000
83	A	90	ARG	1	0.932	0.954	18.138	0.090	0.090	0.000	0.000	0.000	0.000
84	A	91	GLU	-1	-0.891	-0.936	15.094	-0.155	-0.155	0.000	0.000	0.000	0.000
85	A	92	HIS	0	-0.020	0.000	12.071	-0.037	-0.037	0.000	0.000	0.000	0.000
86	A	93	TYR	0	0.011	-0.026	12.517	-0.086	-0.086	0.000	0.000	0.000	0.000
87	A	94	ASN	0	-0.036	-0.024	15.270	-0.034	-0.034	0.000	0.000	0.000	0.000
88	A	95	PRO	0	0.078	0.047	14.991	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	96	VAL	0	0.003	0.012	11.349	-0.041	-0.041	0.000	0.000	0.000	0.000
90	A	97	LEU	0	-0.026	-0.025	14.340	-0.015	-0.015	0.000	0.000	0.000	0.000
91	A	98	GLU	-1	-0.955	-0.971	17.512	-0.248	-0.248	0.000	0.000	0.000	0.000
92	A	99	ALA	0	-0.017	-0.004	15.180	0.013	0.013	0.000	0.000	0.000	0.000
93	A	100	LEU	0	-0.040	-0.021	15.902	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	101	ASP	-1	-0.915	-0.949	17.456	-0.256	-0.256	0.000	0.000	0.000	0.000
95	A	102	ALA	0	0.003	0.008	20.111	0.029	0.029	0.000	0.000	0.000	0.000
96	A	103	ILE	0	-0.032	-0.007	16.378	0.020	0.020	0.000	0.000	0.000	0.000
97	A	104	LYS	1	0.949	0.963	21.015	0.275	0.275	0.000	0.000	0.000	0.000
98	A	105	VAL	0	-0.016	0.010	21.151	0.026	0.026	0.000	0.000	0.000	0.000
99	A	106	PRO	0	-0.012	-0.014	22.735	-0.015	-0.015	0.000	0.000	0.000	0.000
100	A	107	VAL	0	0.007	0.009	17.605	-0.028	-0.028	0.000	0.000	0.000	0.000
101	A	108	VAL	0	-0.019	-0.015	19.035	0.039	0.039	0.000	0.000	0.000	0.000
102	A	109	VAL	0	-0.015	0.002	15.240	-0.065	-0.065	0.000	0.000	0.000	0.000
103	A	110	ALA	0	-0.028	0.001	15.677	0.066	0.066	0.000	0.000	0.000	0.000
104	A	111	ILE	0	-0.020	-0.020	15.461	-0.048	-0.048	0.000	0.000	0.000	0.000
105	A	112	ASN	0	0.040	0.015	12.816	0.017	0.017	0.000	0.000	0.000	0.000
106	A	113	GLY	0	-0.008	-0.011	16.311	-0.015	-0.015	0.000	0.000	0.000	0.000
107	A	114	ALA	0	-0.025	-0.016	16.254	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	115	CYS	0	-0.011	0.016	15.675	-0.041	-0.041	0.000	0.000	0.000	0.000
109	A	116	VAL	0	0.023	0.005	16.201	0.025	0.025	0.000	0.000	0.000	0.000
110	A	117	GLY	0	0.049	0.045	16.085	-0.025	-0.025	0.000	0.000	0.000	0.000
111	A	118	ALA	0	0.026	-0.004	13.874	-0.016	-0.016	0.000	0.000	0.000	0.000
112	A	119	GLY	0	0.021	0.017	13.527	-0.062	-0.062	0.000	0.000	0.000	0.000
113	A	120	LEU	0	-0.014	-0.020	14.393	-0.031	-0.031	0.000	0.000	0.000	0.000
114	A	121	GLY	0	-0.032	-0.021	17.774	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	122	LEU	0	0.018	0.005	11.470	0.000	0.000	0.000	0.000	0.000	0.000
116	A	123	ALA	0	0.009	0.005	15.705	-0.012	-0.012	0.000	0.000	0.000	0.000
117	A	124	LEU	0	-0.069	-0.055	17.475	0.018	0.018	0.000	0.000	0.000	0.000
118	A	125	GLY	0	0.024	0.019	19.087	0.028	0.028	0.000	0.000	0.000	0.000
119	A	126	ALA	0	-0.034	0.001	18.464	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	127	ASP	-1	-0.793	-0.877	20.316	-0.279	-0.279	0.000	0.000	0.000	0.000
121	A	128	ILE	0	-0.071	-0.039	22.422	0.032	0.032	0.000	0.000	0.000	0.000
122	A	129	ARG	1	0.871	0.929	20.653	0.240	0.240	0.000	0.000	0.000	0.000
123	A	130	ILE	0	-0.008	0.000	20.799	0.031	0.031	0.000	0.000	0.000	0.000
124	A	131	ALA	0	0.010	0.012	20.229	-0.030	-0.030	0.000	0.000	0.000	0.000
125	A	132	GLY	0	0.037	0.022	20.591	0.016	0.016	0.000	0.000	0.000	0.000
126	A	133	GLN	0	0.001	-0.013	21.906	0.008	0.008	0.000	0.000	0.000	0.000
127	A	134	ARG	1	0.898	0.943	22.175	0.081	0.081	0.000	0.000	0.000	0.000
128	A	135	ALA	0	-0.036	0.002	20.527	0.009	0.009	0.000	0.000	0.000	0.000
129	A	136	LYS	1	0.862	0.926	20.631	0.111	0.111	0.000	0.000	0.000	0.000
130	A	137	PHE	0	0.037	0.015	20.416	-0.020	-0.020	0.000	0.000	0.000	0.000
131	A	138	GLY	0	0.072	0.025	21.043	0.021	0.021	0.000	0.000	0.000	0.000
132	A	139	THR	0	0.026	0.004	20.843	-0.017	-0.017	0.000	0.000	0.000	0.000
133	A	140	ALA	0	0.022	0.018	19.727	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	141	PHE	0	0.003	-0.012	18.530	0.017	0.017	0.000	0.000	0.000	0.000
135	A	142	THR	0	0.012	-0.008	22.521	0.010	0.010	0.000	0.000	0.000	0.000
136	A	143	GLY	0	-0.018	0.010	24.771	0.009	0.009	0.000	0.000	0.000	0.000
137	A	144	ILE	0	-0.052	-0.024	20.222	0.011	0.011	0.000	0.000	0.000	0.000
138	A	145	GLY	0	-0.004	0.000	24.111	0.004	0.004	0.000	0.000	0.000	0.000
139	A	146	LEU	0	-0.033	-0.009	21.027	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	147	ALA	0	0.006	-0.008	24.929	0.000	0.000	0.000	0.000	0.000	0.000
141	A	148	ALA	0	-0.029	-0.038	22.860	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	149	ASP	-1	-0.841	-0.893	17.948	-0.204	-0.204	0.000	0.000	0.000	0.000
143	A	150	SER	0	0.028	-0.023	16.619	-0.024	-0.024	0.000	0.000	0.000	0.000
144	A	151	ALA	0	0.006	0.005	18.707	-0.013	-0.013	0.000	0.000	0.000	0.000
145	A	152	LEU	0	0.040	0.039	20.719	0.014	0.014	0.000	0.000	0.000	0.000
146	A	153	SER	0	-0.018	-0.017	22.787	0.007	0.007	0.000	0.000	0.000	0.000
147	A	154	ALA	0	-0.039	-0.016	25.485	0.013	0.013	0.000	0.000	0.000	0.000
148	A	155	SER	0	0.026	-0.009	22.035	0.016	0.016	0.000	0.000	0.000	0.000
149	A	156	LEU	0	0.073	0.036	24.659	0.002	0.002	0.000	0.000	0.000	0.000
150	A	157	PRO	0	-0.027	-0.020	26.160	0.007	0.007	0.000	0.000	0.000	0.000
151	A	158	ARG	1	0.897	0.956	28.185	0.177	0.177	0.000	0.000	0.000	0.000
152	A	159	LEU	0	-0.011	0.010	24.704	0.001	0.001	0.000	0.000	0.000	0.000
153	A	160	ILE	0	-0.005	0.011	28.174	0.007	0.007	0.000	0.000	0.000	0.000
154	A	161	GLY	0	0.003	0.005	30.850	0.011	0.011	0.000	0.000	0.000	0.000
155	A	162	ALA	0	0.038	-0.011	32.251	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	163	SER	0	-0.031	0.004	33.652	0.002	0.002	0.000	0.000	0.000	0.000
157	A	164	ARG	1	1.014	1.005	31.914	0.099	0.099	0.000	0.000	0.000	0.000
158	A	165	ALA	0	0.050	0.038	29.197	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	166	THR	0	-0.031	-0.027	29.607	0.001	0.001	0.000	0.000	0.000	0.000
160	A	167	ALA	0	-0.004	0.001	31.699	0.004	0.004	0.000	0.000	0.000	0.000
161	A	168	MET	0	0.029	0.020	25.135	0.001	0.001	0.000	0.000	0.000	0.000
162	A	169	PHE	0	-0.040	-0.015	24.431	0.000	0.000	0.000	0.000	0.000	0.000
163	A	170	LEU	0	-0.039	-0.009	28.357	0.006	0.006	0.000	0.000	0.000	0.000
164	A	171	LEU	0	-0.031	-0.016	31.493	0.006	0.006	0.000	0.000	0.000	0.000
165	A	172	GLY	0	0.006	0.018	27.182	0.005	0.005	0.000	0.000	0.000	0.000
166	A	173	ASP	-1	-0.953	-0.960	26.552	-0.054	-0.054	0.000	0.000	0.000	0.000
167	A	174	THR	0	-0.078	-0.057	23.659	-0.013	-0.013	0.000	0.000	0.000	0.000
168	A	175	ILE	0	-0.011	0.003	25.480	0.008	0.008	0.000	0.000	0.000	0.000
169	A	176	ASP	-1	-0.834	-0.912	25.305	-0.102	-0.102	0.000	0.000	0.000	0.000
170	A	177	ALA	0	0.047	0.018	24.501	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	178	PRO	0	0.037	0.015	26.242	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	179	THR	0	-0.008	-0.008	29.583	0.003	0.003	0.000	0.000	0.000	0.000
173	A	180	ALA	0	-0.011	-0.011	25.876	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	181	HIS	0	-0.051	-0.026	27.959	0.002	0.002	0.000	0.000	0.000	0.000
175	A	182	THR	0	-0.045	-0.028	29.512	0.003	0.003	0.000	0.000	0.000	0.000
176	A	183	TRP	0	-0.065	-0.063	29.853	0.004	0.004	0.000	0.000	0.000	0.000
177	A	184	GLY	0	0.041	0.038	30.377	0.001	0.001	0.000	0.000	0.000	0.000
178	A	185	LEU	0	-0.053	-0.013	23.870	-0.010	-0.010	0.000	0.000	0.000	0.000
179	A	186	VAL	0	-0.035	-0.023	23.104	-0.025	-0.025	0.000	0.000	0.000	0.000
180	A	187	HIS	0	0.060	0.032	25.457	0.010	0.010	0.000	0.000	0.000	0.000
181	A	188	GLU	-1	-0.922	-0.963	25.805	-0.162	-0.162	0.000	0.000	0.000	0.000
182	A	189	VAL	0	-0.028	-0.008	25.119	-0.015	-0.015	0.000	0.000	0.000	0.000
183	A	190	VAL	0	0.008	0.012	23.000	0.010	0.010	0.000	0.000	0.000	0.000
184	A	191	ASP	-1	-0.817	-0.912	24.707	-0.096	-0.096	0.000	0.000	0.000	0.000
185	A	192	GLU	-1	-0.829	-0.921	19.465	-0.180	-0.180	0.000	0.000	0.000	0.000
186	A	193	GLY	0	-0.046	-0.034	18.548	0.017	0.017	0.000	0.000	0.000	0.000
187	A	194	SER	0	0.061	0.037	19.419	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	195	PRO	0	-0.028	-0.005	17.844	-0.010	-0.010	0.000	0.000	0.000	0.000
189	A	196	ALA	0	0.052	0.011	15.397	-0.020	-0.020	0.000	0.000	0.000	0.000
190	A	197	ASP	-1	-0.879	-0.928	17.283	-0.239	-0.239	0.000	0.000	0.000	0.000
191	A	198	VAL	0	0.000	0.001	20.022	0.002	0.002	0.000	0.000	0.000	0.000
192	A	199	ALA	0	0.011	0.000	18.249	0.003	0.003	0.000	0.000	0.000	0.000
193	A	200	ASN	0	0.032	0.008	15.742	-0.046	-0.046	0.000	0.000	0.000	0.000
194	A	201	SER	0	-0.048	-0.017	19.356	0.018	0.018	0.000	0.000	0.000	0.000
195	A	202	VAL	0	-0.029	-0.013	22.900	0.016	0.016	0.000	0.000	0.000	0.000
196	A	203	ALA	0	0.028	0.010	19.701	0.012	0.012	0.000	0.000	0.000	0.000
197	A	204	GLY	0	0.027	0.014	21.603	0.006	0.006	0.000	0.000	0.000	0.000
198	A	205	ARG	1	0.892	0.941	23.016	0.175	0.175	0.000	0.000	0.000	0.000
199	A	206	LEU	0	-0.019	-0.014	23.747	0.015	0.015	0.000	0.000	0.000	0.000
200	A	207	ALA	0	0.023	0.019	22.353	0.011	0.011	0.000	0.000	0.000	0.000
201	A	208	GLY	0	-0.007	0.006	24.482	0.011	0.011	0.000	0.000	0.000	0.000
202	A	209	GLY	0	-0.027	-0.015	27.784	0.019	0.019	0.000	0.000	0.000	0.000
203	A	210	PRO	0	-0.026	-0.009	29.560	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	211	THR	0	0.092	0.048	25.816	0.004	0.004	0.000	0.000	0.000	0.000
205	A	212	ALA	0	0.028	0.023	28.706	-0.008	-0.008	0.000	0.000	0.000	0.000
206	A	213	ALA	0	0.033	0.006	31.094	0.001	0.001	0.000	0.000	0.000	0.000
207	A	214	PHE	0	-0.034	-0.022	27.617	0.004	0.004	0.000	0.000	0.000	0.000
208	A	215	SER	0	0.026	0.005	27.624	-0.011	-0.011	0.000	0.000	0.000	0.000
209	A	216	GLU	-1	-0.814	-0.870	28.891	-0.146	-0.146	0.000	0.000	0.000	0.000
210	A	217	VAL	0	0.003	0.004	31.523	0.003	0.003	0.000	0.000	0.000	0.000
211	A	218	LYS	1	0.831	0.919	22.596	0.333	0.333	0.000	0.000	0.000	0.000
212	A	219	GLU	-1	-0.828	-0.915	29.716	-0.184	-0.184	0.000	0.000	0.000	0.000
213	A	220	LEU	0	-0.063	-0.031	30.727	0.008	0.008	0.000	0.000	0.000	0.000
214	A	221	LEU	0	-0.018	-0.015	31.332	0.007	0.007	0.000	0.000	0.000	0.000
215	A	222	ARG	1	0.814	0.906	23.489	0.274	0.274	0.000	0.000	0.000	0.000
216	A	223	ARG	1	0.855	0.925	30.998	0.155	0.155	0.000	0.000	0.000	0.000
217	A	224	ASN	0	0.010	0.001	33.790	0.008	0.008	0.000	0.000	0.000	0.000
218	A	225	ALA	0	-0.023	0.016	33.452	0.007	0.007	0.000	0.000	0.000	0.000
219	A	226	VAL	0	-0.019	-0.023	35.599	0.005	0.005	0.000	0.000	0.000	0.000
220	A	227	ALA	0	-0.038	0.009	38.181	0.005	0.005	0.000	0.000	0.000	0.000
221	A	228	PRO	0	0.039	0.005	39.941	0.002	0.002	0.000	0.000	0.000	0.000
222	A	229	LEU	0	0.045	0.019	43.148	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	230	GLY	0	0.004	-0.002	44.826	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	231	ASP	-1	-0.770	-0.881	41.085	-0.104	-0.104	0.000	0.000	0.000	0.000
225	A	232	VAL	0	-0.044	-0.011	39.883	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	233	LEU	0	0.011	-0.001	41.400	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	234	GLU	-1	-0.937	-0.956	43.745	-0.084	-0.084	0.000	0.000	0.000	0.000
228	A	235	ARG	1	0.749	0.851	37.112	0.113	0.113	0.000	0.000	0.000	0.000
229	A	236	GLU	-1	-0.870	-0.950	39.603	-0.113	-0.113	0.000	0.000	0.000	0.000
230	A	237	ALA	0	0.001	0.004	40.781	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	238	SER	0	-0.042	-0.030	40.294	0.001	0.001	0.000	0.000	0.000	0.000
232	A	239	ALA	0	0.005	0.002	36.984	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	240	GLN	0	-0.005	-0.008	38.567	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	241	GLN	0	-0.015	0.008	40.877	0.001	0.001	0.000	0.000	0.000	0.000
235	A	242	ARG	1	0.784	0.858	35.897	0.134	0.134	0.000	0.000	0.000	0.000
236	A	243	LEU	0	-0.009	0.001	34.553	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	244	GLY	0	0.017	0.025	38.499	0.001	0.001	0.000	0.000	0.000	0.000
238	A	245	ALA	0	-0.013	-0.003	41.307	0.004	0.004	0.000	0.000	0.000	0.000
239	A	246	SER	0	-0.090	-0.043	36.393	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	247	ARG	1	0.863	0.872	35.277	0.124	0.124	0.000	0.000	0.000	0.000
241	A	248	ASP	-1	-0.760	-0.884	32.845	-0.145	-0.145	0.000	0.000	0.000	0.000
242	A	249	HIS	0	0.013	0.028	36.538	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	250	SER	0	0.031	0.012	39.411	0.006	0.006	0.000	0.000	0.000	0.000
244	A	251	ALA	0	-0.039	-0.017	38.097	0.004	0.004	0.000	0.000	0.000	0.000
245	A	252	ALA	0	-0.008	-0.001	38.285	0.003	0.003	0.000	0.000	0.000	0.000
246	A	253	VAL	0	-0.010	-0.003	40.084	0.004	0.004	0.000	0.000	0.000	0.000
247	A	254	GLU	-1	-0.894	-0.955	43.566	-0.068	-0.068	0.000	0.000	0.000	0.000
248	A	255	ALA	0	0.009	0.003	40.978	0.003	0.003	0.000	0.000	0.000	0.000
249	A	256	PHE	0	0.003	0.006	42.951	0.003	0.003	0.000	0.000	0.000	0.000
250	A	257	LEU	0	-0.008	-0.011	44.596	0.004	0.004	0.000	0.000	0.000	0.000
251	A	258	ALA	0	-0.008	0.007	45.584	0.004	0.004	0.000	0.000	0.000	0.000
252	A	259	LYS	1	0.721	0.861	46.055	0.068	0.068	0.000	0.000	0.000	0.000
253	A	260	ASP	-1	-0.831	-0.903	42.144	-0.081	-0.081	0.000	0.000	0.000	0.000
254	A	261	LYS	1	0.896	0.951	33.358	0.117	0.117	0.000	0.000	0.000	0.000
255	A	262	PRO	0	0.008	0.016	36.666	0.000	0.000	0.000	0.000	0.000	0.000
256	A	263	VAL	0	-0.007	0.000	32.671	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	264	PHE	0	-0.002	0.004	31.500	0.006	0.006	0.000	0.000	0.000	0.000
258	A	265	VAL	0	-0.056	-0.048	30.411	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	266	GLY	0	0.024	0.016	29.287	-0.010	-0.010	0.000	0.000	0.000	0.000
260	A	267	ARG	1	0.994	1.021	30.325	0.134	0.134	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:ALA)