FMO DATABASE

FMODB ID: R9ZM8

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2868530.417251
FMO2-HF: Nuclear repulsion	2775426.353825
FMO2-HF: Total energy	-93104.063425
FMO2-MP2: Total energy	-93377.145327

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.
-17.583	-8.252	5.742	-6.918	-8.156	-0.061

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 : 0.016 / q_NPA : 0.019

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	0.011	3.808	-0.628	1.144	-0.011	-0.928	-0.832	0.003
4	A	11	TYR	0	0.055	0.003	5.052	0.445	0.483	-0.001	-0.003	-0.034	0.000
5	A	12	SER	0	-0.044	-0.015	8.486	0.231	0.231	0.000	0.000	0.000	0.000
6	A	13	VAL	0	0.053	0.032	11.629	-0.024	-0.024	0.000	0.000	0.000	0.000
7	A	14	ASN	0	-0.006	0.010	15.372	0.053	0.053	0.000	0.000	0.000	0.000
8	A	15	HIS	0	0.045	0.001	17.727	-0.007	-0.007	0.000	0.000	0.000	0.000
9	A	16	ALA	0	-0.056	-0.025	21.179	0.016	0.016	0.000	0.000	0.000	0.000
10	A	17	GLY	0	0.062	0.037	20.401	0.010	0.010	0.000	0.000	0.000	0.000
11	A	18	VAL	0	-0.032	-0.009	16.622	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	19	ALA	0	0.021	0.007	14.437	-0.016	-0.016	0.000	0.000	0.000	0.000
13	A	20	ALA	0	-0.018	-0.013	11.978	0.026	0.026	0.000	0.000	0.000	0.000
14	A	21	ILE	0	0.006	-0.004	8.918	-0.136	-0.136	0.000	0.000	0.000	0.000
15	A	22	VAL	0	-0.027	-0.013	7.054	0.284	0.284	0.000	0.000	0.000	0.000
16	A	23	LEU	0	-0.027	-0.018	5.852	-1.054	-1.054	0.000	0.000	0.000	0.000
17	A	24	ASP	-1	-0.911	-0.966	3.055	-0.170	0.757	0.074	-0.315	-0.687	0.000
18	A	25	ARG	1	0.891	0.920	2.635	-1.684	0.057	0.822	-1.184	-1.378	-0.012
19	A	26	PRO	0	0.007	0.009	4.900	-0.052	-0.016	-0.001	-0.004	-0.032	0.000
20	A	27	GLU	-1	-0.911	-0.964	8.291	0.438	0.438	0.000	0.000	0.000	0.000
21	A	28	ALA	0	-0.027	-0.009	7.985	-0.025	-0.025	0.000	0.000	0.000	0.000
22	A	29	SER	0	-0.058	-0.037	9.883	-0.096	-0.096	0.000	0.000	0.000	0.000
23	A	30	ASN	0	-0.018	-0.014	6.875	-0.213	-0.213	0.000	0.000	0.000	0.000
24	A	31	ALA	0	0.016	0.021	7.899	-0.126	-0.126	0.000	0.000	0.000	0.000
25	A	32	LEU	0	0.016	-0.005	6.956	0.035	0.035	0.000	0.000	0.000	0.000
26	A	33	ASP	-1	-0.842	-0.919	5.331	0.675	0.675	0.000	0.000	0.000	0.000
27	A	34	ARG	1	0.951	0.948	7.260	-0.291	-0.291	0.000	0.000	0.000	0.000
28	A	35	THR	0	0.007	0.010	2.563	-0.670	-0.380	0.515	-0.243	-0.563	0.001
29	A	36	MET	0	-0.004	0.016	2.898	-1.460	-1.259	1.624	-0.548	-1.277	0.000
30	A	37	LYS	1	0.790	0.888	4.466	-0.257	-0.266	-0.001	-0.009	0.019	0.000
31	A	38	THR	0	-0.016	-0.006	6.918	0.005	0.005	0.000	0.000	0.000	0.000
32	A	39	GLU	-1	-0.845	-0.942	2.356	-13.746	-9.411	2.721	-3.684	-3.372	-0.053
33	A	40	LEU	0	-0.017	0.002	5.768	0.033	0.033	0.000	0.000	0.000	0.000
34	A	41	LEU	0	0.001	0.004	7.795	0.189	0.189	0.000	0.000	0.000	0.000
35	A	42	GLN	0	-0.007	-0.011	8.204	-0.078	-0.078	0.000	0.000	0.000	0.000
36	A	43	ALA	0	0.004	0.011	8.257	0.169	0.169	0.000	0.000	0.000	0.000
37	A	44	LEU	0	-0.025	-0.020	10.231	0.180	0.180	0.000	0.000	0.000	0.000
38	A	45	LEU	0	0.000	-0.006	13.264	0.118	0.118	0.000	0.000	0.000	0.000
39	A	46	ALA	0	-0.043	-0.008	12.892	0.094	0.094	0.000	0.000	0.000	0.000
40	A	47	ALA	0	0.002	-0.008	14.303	0.077	0.077	0.000	0.000	0.000	0.000
41	A	48	GLY	0	-0.027	-0.010	16.039	0.066	0.066	0.000	0.000	0.000	0.000
42	A	49	GLY	0	-0.047	-0.015	18.114	0.052	0.052	0.000	0.000	0.000	0.000
43	A	50	ASP	-1	-0.871	-0.933	18.038	-0.330	-0.330	0.000	0.000	0.000	0.000
44	A	51	PRO	0	-0.057	-0.042	20.084	0.006	0.006	0.000	0.000	0.000	0.000
45	A	52	ALA	0	-0.048	-0.019	21.058	0.020	0.020	0.000	0.000	0.000	0.000
46	A	53	VAL	0	-0.030	0.002	17.551	0.003	0.003	0.000	0.000	0.000	0.000
47	A	54	ARG	1	0.827	0.891	20.539	0.234	0.234	0.000	0.000	0.000	0.000
48	A	55	ALA	0	-0.038	-0.024	20.662	0.022	0.022	0.000	0.000	0.000	0.000
49	A	56	VAL	0	0.035	0.030	15.049	-0.028	-0.028	0.000	0.000	0.000	0.000
50	A	57	VAL	0	-0.024	-0.003	14.555	0.054	0.054	0.000	0.000	0.000	0.000
51	A	58	MET	0	-0.006	0.007	12.167	-0.126	-0.126	0.000	0.000	0.000	0.000
52	A	59	SER	0	-0.014	-0.021	11.690	0.146	0.146	0.000	0.000	0.000	0.000
53	A	60	ALA	0	0.019	0.013	9.134	-0.231	-0.231	0.000	0.000	0.000	0.000
54	A	61	ALA	0	0.048	0.043	7.596	0.201	0.201	0.000	0.000	0.000	0.000
55	A	62	GLY	0	0.038	0.018	9.533	0.057	0.057	0.000	0.000	0.000	0.000
56	A	63	LYS	1	0.746	0.844	11.885	0.097	0.097	0.000	0.000	0.000	0.000
57	A	64	ASN	0	-0.004	-0.010	13.204	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	65	PHE	0	0.048	0.050	11.986	-0.046	-0.046	0.000	0.000	0.000	0.000
59	A	66	CYS	0	0.001	0.012	9.702	-0.103	-0.103	0.000	0.000	0.000	0.000
60	A	67	VAL	0	-0.006	-0.009	11.864	0.039	0.039	0.000	0.000	0.000	0.000
61	A	68	GLY	0	0.015	0.008	12.276	0.037	0.037	0.000	0.000	0.000	0.000
62	A	69	GLN	0	0.021	0.023	11.495	-0.055	-0.055	0.000	0.000	0.000	0.000
63	A	70	ASP	-1	-0.808	-0.884	9.509	0.285	0.285	0.000	0.000	0.000	0.000
64	A	71	LEU	0	0.047	0.021	11.544	0.001	0.001	0.000	0.000	0.000	0.000
65	A	72	ALA	0	0.017	0.009	13.323	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	73	GLU	-1	-0.811	-0.923	10.265	0.108	0.108	0.000	0.000	0.000	0.000
67	A	74	HIS	0	-0.018	-0.015	13.761	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	75	VAL	0	-0.028	-0.021	16.378	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	76	GLU	-1	-0.944	-0.965	16.768	0.164	0.164	0.000	0.000	0.000	0.000
70	A	77	ALA	0	0.023	0.005	17.518	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	78	LEU	0	-0.054	-0.019	19.306	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	79	ARG	1	0.879	0.918	21.860	-0.096	-0.096	0.000	0.000	0.000	0.000
73	A	80	ASP	-1	-0.957	-0.957	21.601	0.051	0.051	0.000	0.000	0.000	0.000
74	A	81	ASP	-1	-0.779	-0.867	23.292	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	82	PRO	0	0.023	0.011	24.152	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	83	ALA	0	-0.081	-0.036	25.434	-0.010	-0.010	0.000	0.000	0.000	0.000
77	A	84	HIS	1	0.787	0.855	23.546	0.014	0.014	0.000	0.000	0.000	0.000
78	A	85	ALA	0	0.065	0.055	20.720	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	86	MET	0	-0.048	-0.027	19.209	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	87	ASP	-1	-0.842	-0.912	19.482	-0.085	-0.085	0.000	0.000	0.000	0.000
81	A	88	THR	0	-0.019	-0.019	14.077	-0.031	-0.031	0.000	0.000	0.000	0.000
82	A	89	VAL	0	-0.010	-0.003	16.051	-0.043	-0.043	0.000	0.000	0.000	0.000
83	A	90	ARG	1	0.929	0.951	18.094	0.096	0.096	0.000	0.000	0.000	0.000
84	A	91	GLU	-1	-0.943	-0.960	15.048	-0.146	-0.146	0.000	0.000	0.000	0.000
85	A	92	HIS	0	0.039	0.031	11.691	-0.023	-0.023	0.000	0.000	0.000	0.000
86	A	93	TYR	0	-0.005	-0.034	12.567	-0.082	-0.082	0.000	0.000	0.000	0.000
87	A	94	ASN	0	-0.017	-0.019	15.215	-0.036	-0.036	0.000	0.000	0.000	0.000
88	A	95	PRO	0	0.079	0.044	15.201	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	96	VAL	0	0.005	0.018	11.372	-0.038	-0.038	0.000	0.000	0.000	0.000
90	A	97	LEU	0	-0.037	-0.029	14.265	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	98	GLU	-1	-0.953	-0.969	17.432	-0.241	-0.241	0.000	0.000	0.000	0.000
92	A	99	ALA	0	-0.013	0.000	15.110	0.012	0.012	0.000	0.000	0.000	0.000
93	A	100	LEU	0	-0.047	-0.024	15.865	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	101	ASP	-1	-0.989	-0.993	17.364	-0.251	-0.251	0.000	0.000	0.000	0.000
95	A	102	ALA	0	0.031	0.022	20.109	0.026	0.026	0.000	0.000	0.000	0.000
96	A	103	ILE	0	-0.044	-0.012	16.322	0.019	0.019	0.000	0.000	0.000	0.000
97	A	104	LYS	1	0.951	0.961	20.921	0.266	0.266	0.000	0.000	0.000	0.000
98	A	105	VAL	0	-0.024	0.011	21.180	0.026	0.026	0.000	0.000	0.000	0.000
99	A	106	PRO	0	-0.018	-0.019	22.713	-0.015	-0.015	0.000	0.000	0.000	0.000
100	A	107	VAL	0	0.011	0.009	17.606	-0.027	-0.027	0.000	0.000	0.000	0.000
101	A	108	VAL	0	-0.011	-0.013	19.011	0.039	0.039	0.000	0.000	0.000	0.000
102	A	109	VAL	0	-0.018	0.004	15.293	-0.064	-0.064	0.000	0.000	0.000	0.000
103	A	110	ALA	0	-0.025	-0.001	15.747	0.065	0.065	0.000	0.000	0.000	0.000
104	A	111	ILE	0	-0.014	-0.015	15.458	-0.048	-0.048	0.000	0.000	0.000	0.000
105	A	112	ASN	0	0.043	0.016	12.902	0.020	0.020	0.000	0.000	0.000	0.000
106	A	113	GLY	0	-0.030	-0.027	16.298	-0.016	-0.016	0.000	0.000	0.000	0.000
107	A	114	ALA	0	-0.018	-0.014	16.246	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	115	CYS	0	0.004	0.021	15.641	-0.053	-0.053	0.000	0.000	0.000	0.000
109	A	116	VAL	0	0.014	0.006	16.166	0.026	0.026	0.000	0.000	0.000	0.000
110	A	117	GLY	0	0.047	0.042	16.049	-0.026	-0.026	0.000	0.000	0.000	0.000
111	A	118	ALA	0	0.026	-0.004	13.791	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	119	GLY	0	0.019	0.016	13.479	-0.060	-0.060	0.000	0.000	0.000	0.000
113	A	120	LEU	0	-0.013	-0.018	14.347	-0.029	-0.029	0.000	0.000	0.000	0.000
114	A	121	GLY	0	-0.033	-0.023	17.722	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	122	LEU	0	0.020	0.008	11.416	0.003	0.003	0.000	0.000	0.000	0.000
116	A	123	ALA	0	0.008	0.002	15.647	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	124	LEU	0	-0.084	-0.058	17.418	0.019	0.019	0.000	0.000	0.000	0.000
118	A	125	GLY	0	0.023	0.022	19.026	0.028	0.028	0.000	0.000	0.000	0.000
119	A	126	ALA	0	-0.034	0.000	18.487	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	127	ASP	-1	-0.789	-0.879	20.316	-0.276	-0.276	0.000	0.000	0.000	0.000
121	A	128	ILE	0	-0.070	-0.038	22.427	0.031	0.031	0.000	0.000	0.000	0.000
122	A	129	ARG	1	0.870	0.928	20.653	0.235	0.235	0.000	0.000	0.000	0.000
123	A	130	ILE	0	0.008	0.008	20.770	0.031	0.031	0.000	0.000	0.000	0.000
124	A	131	ALA	0	0.006	0.010	20.227	-0.030	-0.030	0.000	0.000	0.000	0.000
125	A	132	GLY	0	0.029	0.021	20.603	0.016	0.016	0.000	0.000	0.000	0.000
126	A	133	GLN	0	0.055	0.012	21.903	0.006	0.006	0.000	0.000	0.000	0.000
127	A	134	ARG	1	0.885	0.929	21.429	0.080	0.080	0.000	0.000	0.000	0.000
128	A	135	ALA	0	-0.024	0.004	20.515	0.009	0.009	0.000	0.000	0.000	0.000
129	A	136	LYS	1	0.864	0.931	20.596	0.117	0.117	0.000	0.000	0.000	0.000
130	A	137	PHE	0	0.033	0.010	20.380	-0.021	-0.021	0.000	0.000	0.000	0.000
131	A	138	GLY	0	0.069	0.026	21.001	0.021	0.021	0.000	0.000	0.000	0.000
132	A	139	THR	0	0.037	0.007	20.807	-0.017	-0.017	0.000	0.000	0.000	0.000
133	A	140	ALA	0	0.019	0.021	19.735	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	141	PHE	0	0.011	-0.012	18.352	0.017	0.017	0.000	0.000	0.000	0.000
135	A	142	THR	0	0.011	-0.012	22.496	0.010	0.010	0.000	0.000	0.000	0.000
136	A	143	GLY	0	-0.012	0.013	24.754	0.009	0.009	0.000	0.000	0.000	0.000
137	A	144	ILE	0	-0.060	-0.025	20.384	0.011	0.011	0.000	0.000	0.000	0.000
138	A	145	GLY	0	-0.003	-0.001	24.100	0.004	0.004	0.000	0.000	0.000	0.000
139	A	146	LEU	0	-0.033	-0.009	20.981	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	147	ALA	0	0.010	-0.005	24.911	0.001	0.001	0.000	0.000	0.000	0.000
141	A	148	ALA	0	-0.033	-0.045	22.811	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	149	ASP	-1	-0.856	-0.909	18.074	-0.199	-0.199	0.000	0.000	0.000	0.000
143	A	150	SER	0	0.035	-0.008	16.618	-0.024	-0.024	0.000	0.000	0.000	0.000
144	A	151	ALA	0	0.011	0.009	18.660	-0.012	-0.012	0.000	0.000	0.000	0.000
145	A	152	LEU	0	0.039	0.034	20.676	0.015	0.015	0.000	0.000	0.000	0.000
146	A	153	SER	0	-0.035	-0.025	22.739	0.007	0.007	0.000	0.000	0.000	0.000
147	A	154	ALA	0	-0.026	-0.007	25.434	0.013	0.013	0.000	0.000	0.000	0.000
148	A	155	SER	0	0.027	-0.011	22.026	0.016	0.016	0.000	0.000	0.000	0.000
149	A	156	LEU	0	0.078	0.035	24.539	0.002	0.002	0.000	0.000	0.000	0.000
150	A	157	PRO	0	-0.032	-0.021	26.109	0.007	0.007	0.000	0.000	0.000	0.000
151	A	158	ARG	1	0.900	0.956	28.240	0.175	0.175	0.000	0.000	0.000	0.000
152	A	159	LEU	0	-0.012	0.013	24.560	0.002	0.002	0.000	0.000	0.000	0.000
153	A	160	ILE	0	-0.008	0.011	28.113	0.007	0.007	0.000	0.000	0.000	0.000
154	A	161	GLY	0	-0.002	0.002	30.797	0.011	0.011	0.000	0.000	0.000	0.000
155	A	162	ALA	0	0.040	-0.008	32.201	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	163	SER	0	-0.015	0.007	33.606	0.002	0.002	0.000	0.000	0.000	0.000
157	A	164	ARG	1	1.009	1.004	31.881	0.097	0.097	0.000	0.000	0.000	0.000
158	A	165	ALA	0	0.050	0.042	29.170	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	166	THR	0	-0.032	-0.032	29.566	0.000	0.000	0.000	0.000	0.000	0.000
160	A	167	ALA	0	-0.002	0.001	31.662	0.003	0.003	0.000	0.000	0.000	0.000
161	A	168	MET	0	0.023	0.015	25.013	0.002	0.002	0.000	0.000	0.000	0.000
162	A	169	PHE	0	-0.041	-0.014	24.382	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	170	LEU	0	-0.044	-0.010	28.322	0.005	0.005	0.000	0.000	0.000	0.000
164	A	171	LEU	0	-0.029	-0.019	31.453	0.006	0.006	0.000	0.000	0.000	0.000
165	A	172	GLY	0	0.008	0.021	27.154	0.005	0.005	0.000	0.000	0.000	0.000
166	A	173	ASP	-1	-0.956	-0.961	26.526	-0.057	-0.057	0.000	0.000	0.000	0.000
167	A	174	THR	0	-0.078	-0.053	23.416	-0.015	-0.015	0.000	0.000	0.000	0.000
168	A	175	ILE	0	-0.011	0.005	25.433	0.009	0.009	0.000	0.000	0.000	0.000
169	A	176	ASP	-1	-0.835	-0.897	25.269	-0.104	-0.104	0.000	0.000	0.000	0.000
170	A	177	ALA	0	0.051	0.018	24.554	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	178	PRO	0	0.023	0.008	26.230	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	179	THR	0	-0.002	-0.026	29.577	0.003	0.003	0.000	0.000	0.000	0.000
173	A	180	ALA	0	-0.004	-0.007	25.907	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	181	HIS	0	-0.040	-0.014	27.912	0.001	0.001	0.000	0.000	0.000	0.000
175	A	182	THR	0	-0.038	-0.022	29.501	0.003	0.003	0.000	0.000	0.000	0.000
176	A	183	TRP	0	-0.064	-0.060	29.803	0.004	0.004	0.000	0.000	0.000	0.000
177	A	184	GLY	0	0.039	0.037	30.323	0.001	0.001	0.000	0.000	0.000	0.000
178	A	185	LEU	0	-0.049	-0.013	23.754	-0.009	-0.009	0.000	0.000	0.000	0.000
179	A	186	VAL	0	-0.040	-0.024	23.215	-0.025	-0.025	0.000	0.000	0.000	0.000
180	A	187	HIS	0	0.045	0.020	25.451	0.009	0.009	0.000	0.000	0.000	0.000
181	A	188	GLU	-1	-0.945	-0.974	25.873	-0.156	-0.156	0.000	0.000	0.000	0.000
182	A	189	VAL	0	-0.030	-0.009	25.116	-0.015	-0.015	0.000	0.000	0.000	0.000
183	A	190	VAL	0	0.010	0.016	22.953	0.010	0.010	0.000	0.000	0.000	0.000
184	A	191	ASP	-1	-0.854	-0.928	24.706	-0.100	-0.100	0.000	0.000	0.000	0.000
185	A	192	GLU	-1	-0.822	-0.924	19.591	-0.183	-0.183	0.000	0.000	0.000	0.000
186	A	193	GLY	0	-0.045	-0.029	18.553	0.017	0.017	0.000	0.000	0.000	0.000
187	A	194	SER	0	0.079	0.042	19.430	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	195	PRO	0	-0.034	-0.007	17.935	-0.010	-0.010	0.000	0.000	0.000	0.000
189	A	196	ALA	0	0.048	0.010	15.373	-0.020	-0.020	0.000	0.000	0.000	0.000
190	A	197	ASP	-1	-0.880	-0.924	17.294	-0.231	-0.231	0.000	0.000	0.000	0.000
191	A	198	VAL	0	0.000	-0.004	20.022	0.002	0.002	0.000	0.000	0.000	0.000
192	A	199	ALA	0	0.007	-0.002	18.241	0.003	0.003	0.000	0.000	0.000	0.000
193	A	200	ASN	0	0.035	0.008	15.786	-0.045	-0.045	0.000	0.000	0.000	0.000
194	A	201	SER	0	-0.040	-0.011	19.349	0.018	0.018	0.000	0.000	0.000	0.000
195	A	202	VAL	0	-0.035	-0.016	22.901	0.016	0.016	0.000	0.000	0.000	0.000
196	A	203	ALA	0	0.030	0.010	19.723	0.012	0.012	0.000	0.000	0.000	0.000
197	A	204	GLY	0	0.025	0.013	21.590	0.006	0.006	0.000	0.000	0.000	0.000
198	A	205	ARG	1	0.890	0.941	23.004	0.174	0.174	0.000	0.000	0.000	0.000
199	A	206	LEU	0	-0.020	-0.015	23.654	0.015	0.015	0.000	0.000	0.000	0.000
200	A	207	ALA	0	0.015	0.015	22.346	0.011	0.011	0.000	0.000	0.000	0.000
201	A	208	GLY	0	-0.003	0.007	24.466	0.011	0.011	0.000	0.000	0.000	0.000
202	A	209	GLY	0	-0.026	-0.015	27.769	0.019	0.019	0.000	0.000	0.000	0.000
203	A	210	PRO	0	-0.028	-0.007	29.542	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	211	THR	0	0.102	0.053	25.843	0.003	0.003	0.000	0.000	0.000	0.000
205	A	212	ALA	0	0.040	0.025	28.686	-0.008	-0.008	0.000	0.000	0.000	0.000
206	A	213	ALA	0	0.029	0.005	31.071	0.002	0.002	0.000	0.000	0.000	0.000
207	A	214	PHE	0	-0.033	-0.021	27.645	0.004	0.004	0.000	0.000	0.000	0.000
208	A	215	SER	0	0.029	0.007	27.576	-0.010	-0.010	0.000	0.000	0.000	0.000
209	A	216	GLU	-1	-0.818	-0.891	28.869	-0.147	-0.147	0.000	0.000	0.000	0.000
210	A	217	VAL	0	-0.001	0.003	31.350	0.003	0.003	0.000	0.000	0.000	0.000
211	A	218	LYS	1	0.825	0.925	22.476	0.328	0.328	0.000	0.000	0.000	0.000
212	A	219	GLU	-1	-0.869	-0.944	29.186	-0.191	-0.191	0.000	0.000	0.000	0.000
213	A	220	LEU	0	-0.084	-0.045	30.632	0.009	0.009	0.000	0.000	0.000	0.000
214	A	221	LEU	0	-0.018	-0.015	31.251	0.007	0.007	0.000	0.000	0.000	0.000
215	A	222	ARG	1	0.891	0.945	22.883	0.278	0.278	0.000	0.000	0.000	0.000
216	A	223	ARG	1	0.905	0.961	30.905	0.146	0.146	0.000	0.000	0.000	0.000
217	A	224	ASN	0	0.017	-0.010	33.699	0.009	0.009	0.000	0.000	0.000	0.000
218	A	225	ALA	0	-0.016	0.020	33.373	0.007	0.007	0.000	0.000	0.000	0.000
219	A	226	VAL	0	-0.019	-0.022	35.508	0.005	0.005	0.000	0.000	0.000	0.000
220	A	227	ALA	0	-0.045	0.000	38.093	0.004	0.004	0.000	0.000	0.000	0.000
221	A	228	PRO	0	0.043	0.013	39.852	0.002	0.002	0.000	0.000	0.000	0.000
222	A	229	LEU	0	0.036	0.016	43.057	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	230	GLY	0	0.003	-0.003	44.732	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	231	ASP	-1	-0.817	-0.914	41.057	-0.092	-0.092	0.000	0.000	0.000	0.000
225	A	232	VAL	0	-0.070	-0.032	39.912	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	233	LEU	0	0.005	-0.005	41.305	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	234	GLU	-1	-0.938	-0.955	43.545	-0.083	-0.083	0.000	0.000	0.000	0.000
228	A	235	ARG	1	0.849	0.915	37.353	0.112	0.112	0.000	0.000	0.000	0.000
229	A	236	GLU	-1	-0.899	-0.953	39.508	-0.109	-0.109	0.000	0.000	0.000	0.000
230	A	237	ALA	0	0.012	0.009	40.684	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	238	SER	0	-0.032	-0.021	40.370	0.001	0.001	0.000	0.000	0.000	0.000
232	A	239	ALA	0	-0.004	0.000	36.956	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	240	GLN	0	0.003	-0.004	38.599	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	241	GLN	0	-0.018	0.005	40.854	0.001	0.001	0.000	0.000	0.000	0.000
235	A	242	ARG	1	0.787	0.876	35.940	0.131	0.131	0.000	0.000	0.000	0.000
236	A	243	LEU	0	-0.010	0.000	34.515	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	244	GLY	0	0.015	0.025	38.476	0.001	0.001	0.000	0.000	0.000	0.000
238	A	245	ALA	0	0.001	0.003	41.276	0.004	0.004	0.000	0.000	0.000	0.000
239	A	246	SER	0	-0.073	-0.034	36.365	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	247	ARG	1	0.874	0.887	35.250	0.120	0.120	0.000	0.000	0.000	0.000
241	A	248	ASP	-1	-0.740	-0.871	32.838	-0.142	-0.142	0.000	0.000	0.000	0.000
242	A	249	HIS	0	0.008	0.023	36.518	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	250	SER	0	0.035	0.014	39.391	0.006	0.006	0.000	0.000	0.000	0.000
244	A	251	ALA	0	-0.036	-0.015	38.082	0.004	0.004	0.000	0.000	0.000	0.000
245	A	252	ALA	0	-0.003	0.000	38.277	0.002	0.002	0.000	0.000	0.000	0.000
246	A	253	VAL	0	-0.017	-0.004	40.066	0.004	0.004	0.000	0.000	0.000	0.000
247	A	254	GLU	-1	-0.905	-0.957	43.466	-0.067	-0.067	0.000	0.000	0.000	0.000
248	A	255	ALA	0	0.023	0.009	40.933	0.003	0.003	0.000	0.000	0.000	0.000
249	A	256	PHE	0	-0.007	0.001	42.935	0.003	0.003	0.000	0.000	0.000	0.000
250	A	257	LEU	0	-0.011	-0.016	44.581	0.004	0.004	0.000	0.000	0.000	0.000
251	A	258	ALA	0	-0.002	0.012	45.599	0.004	0.004	0.000	0.000	0.000	0.000
252	A	259	LYS	1	0.730	0.868	46.093	0.066	0.066	0.000	0.000	0.000	0.000
253	A	260	ASP	-1	-0.877	-0.933	42.288	-0.079	-0.079	0.000	0.000	0.000	0.000
254	A	261	LYS	1	0.919	0.962	34.153	0.109	0.109	0.000	0.000	0.000	0.000
255	A	262	PRO	0	0.018	0.023	36.616	0.000	0.000	0.000	0.000	0.000	0.000
256	A	263	VAL	0	0.013	0.008	32.655	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	264	PHE	0	-0.022	-0.004	31.517	0.006	0.006	0.000	0.000	0.000	0.000
258	A	265	VAL	0	-0.061	-0.055	30.400	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	266	GLY	0	0.015	0.010	29.265	-0.009	-0.009	0.000	0.000	0.000	0.000
260	A	267	ARG	1	0.945	0.985	30.304	0.127	0.127	0.000	0.000	0.000	0.000

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