FMO DATABASE

FMODB ID: 59M7Z

Calculation Name: 1CMX-A-Xray307

Preferred Name:

Target Type:

Ligand Name: amino-acetaldehyde

ligand 3-letter code: GLZ

PDB ID: 1CMX

Chain ID: A

ChEMBL ID:

UniProt ID: P0CG48

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	218
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2568578.312635
FMO2-HF: Nuclear repulsion	2485345.533429
FMO2-HF: Total energy	-83232.779206
FMO2-MP2: Total energy	-83479.515877

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:5:ACE )

Summations of interaction energy for fragment #1(A:5:ACE )

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.
-0.347	1.176	0.007	-0.712	-0.817	-0.001

Interaction energy analysis for fragmet #1(A:5:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / q_NPA : 0.002

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	7	ALA	0	0.002	0.008	3.455	0.006	1.406	0.007	-0.701	-0.705	-0.001
4	A	8	VAL	0	0.022	0.023	4.573	0.193	0.316	0.000	-0.011	-0.112	0.000
5	A	9	VAL	0	0.008	0.004	6.981	0.048	0.048	0.000	0.000	0.000	0.000
6	A	10	PRO	0	-0.027	-0.015	10.210	-0.046	-0.046	0.000	0.000	0.000	0.000
7	A	11	ILE	0	0.068	0.035	13.148	0.028	0.028	0.000	0.000	0.000	0.000
8	A	12	GLU	-1	-0.647	-0.714	15.253	-0.001	-0.001	0.000	0.000	0.000	0.000
9	A	13	SER	0	-0.020	-0.008	18.903	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	14	ASN	0	-0.042	-0.044	21.388	0.005	0.005	0.000	0.000	0.000	0.000
11	A	15	PRO	0	0.052	0.016	22.444	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	16	GLU	-1	-0.923	-0.962	22.659	0.007	0.007	0.000	0.000	0.000	0.000
13	A	17	VAL	0	0.074	0.041	17.546	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	18	PHE	0	-0.035	-0.022	19.179	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	19	THR	0	0.029	0.012	20.614	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	20	ASN	0	-0.058	-0.009	19.021	0.003	0.003	0.000	0.000	0.000	0.000
17	A	21	PHE	0	0.012	-0.012	12.933	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	22	ALA	0	-0.019	-0.001	18.077	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	23	HIS	0	-0.050	-0.036	20.896	0.001	0.001	0.000	0.000	0.000	0.000
20	A	24	LYS	1	0.871	0.956	15.431	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	25	LEU	0	-0.032	-0.016	16.110	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	26	GLY	0	0.043	-0.001	19.568	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	27	LEU	0	-0.066	-0.005	23.159	0.002	0.002	0.000	0.000	0.000	0.000
24	A	28	LYS	1	0.891	0.955	25.211	0.050	0.050	0.000	0.000	0.000	0.000
25	A	29	ASN	0	0.015	-0.017	28.247	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	30	GLU	-1	-0.977	-0.972	29.505	-0.023	-0.023	0.000	0.000	0.000	0.000
27	A	31	TRP	0	-0.037	-0.013	29.069	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	32	ALA	0	0.122	0.075	27.590	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	33	TYR	0	-0.086	-0.073	22.979	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	34	PHE	0	-0.066	-0.045	26.772	0.007	0.007	0.000	0.000	0.000	0.000
31	A	35	ASP	-1	-0.844	-0.928	28.190	-0.028	-0.028	0.000	0.000	0.000	0.000
32	A	36	ILE	0	-0.061	-0.021	29.785	0.001	0.001	0.000	0.000	0.000	0.000
33	A	37	TYR	0	0.030	0.001	31.363	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	38	SER	0	-0.001	-0.009	33.579	0.001	0.001	0.000	0.000	0.000	0.000
35	A	39	LEU	0	-0.020	0.000	33.321	0.000	0.000	0.000	0.000	0.000	0.000
36	A	40	THR	0	-0.052	-0.043	36.589	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	41	GLU	-1	-0.880	-0.946	39.972	-0.018	-0.018	0.000	0.000	0.000	0.000
38	A	42	PRO	0	-0.018	0.002	41.440	0.000	0.000	0.000	0.000	0.000	0.000
39	A	43	GLU	-1	-0.904	-0.979	43.160	-0.014	-0.014	0.000	0.000	0.000	0.000
40	A	44	LEU	0	0.013	0.018	38.540	0.000	0.000	0.000	0.000	0.000	0.000
41	A	45	LEU	0	-0.057	-0.016	37.170	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	46	ALA	0	0.012	0.006	39.542	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	47	PHE	0	-0.089	-0.035	38.077	0.002	0.002	0.000	0.000	0.000	0.000
44	A	48	LEU	0	-0.008	-0.001	33.312	0.000	0.000	0.000	0.000	0.000	0.000
45	A	49	PRO	0	-0.007	0.000	33.709	0.000	0.000	0.000	0.000	0.000	0.000
46	A	50	ARG	1	0.855	0.947	35.527	0.028	0.028	0.000	0.000	0.000	0.000
47	A	51	PRO	0	-0.035	-0.036	35.937	0.002	0.002	0.000	0.000	0.000	0.000
48	A	52	VAL	0	-0.004	-0.007	31.521	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	53	LYS	1	0.962	0.956	30.811	0.049	0.049	0.000	0.000	0.000	0.000
50	A	54	ALA	0	0.025	0.021	26.743	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	55	ILE	0	-0.009	0.005	28.166	0.006	0.006	0.000	0.000	0.000	0.000
52	A	56	VAL	0	-0.031	-0.011	21.777	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	57	LEU	0	0.005	-0.003	24.557	0.011	0.011	0.000	0.000	0.000	0.000
54	A	58	LEU	0	-0.034	-0.019	20.188	-0.013	-0.013	0.000	0.000	0.000	0.000
55	A	59	PHE	0	0.020	0.005	23.150	0.010	0.010	0.000	0.000	0.000	0.000
56	A	60	PRO	0	0.044	0.017	23.200	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	61	ILE	0	-0.077	-0.027	20.823	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	62	ASN	0	-0.029	-0.023	23.926	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	63	NME	0	0.021	0.029	27.683	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	77	ACE	0	-0.032	-0.034	31.236	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	78	ASP	-1	-0.945	-0.976	31.439	-0.069	-0.069	0.000	0.000	0.000	0.000
62	A	79	VAL	0	0.064	0.053	27.922	0.003	0.003	0.000	0.000	0.000	0.000
63	A	80	ILE	0	-0.030	-0.012	23.202	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	81	TRP	0	-0.043	-0.016	21.097	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	82	PHE	0	0.020	-0.002	17.389	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	83	LYS	1	0.859	0.953	16.417	0.281	0.281	0.000	0.000	0.000	0.000
67	A	84	GLN	0	-0.049	-0.033	12.682	0.010	0.010	0.000	0.000	0.000	0.000
68	A	85	SER	0	-0.052	-0.044	11.203	0.048	0.048	0.000	0.000	0.000	0.000
69	A	86	VAL	0	-0.031	-0.005	6.422	-0.210	-0.210	0.000	0.000	0.000	0.000
70	A	87	LYS	1	0.843	0.907	8.310	0.413	0.413	0.000	0.000	0.000	0.000
71	A	88	ASN	0	0.021	-0.004	8.651	-0.082	-0.082	0.000	0.000	0.000	0.000
72	A	89	ALA	0	0.013	0.016	9.450	0.059	0.059	0.000	0.000	0.000	0.000
73	A	90	CYS	0	-0.045	0.014	11.393	0.031	0.031	0.000	0.000	0.000	0.000
74	A	91	GLY	0	0.104	0.038	14.916	0.016	0.016	0.000	0.000	0.000	0.000
75	A	92	LEU	0	0.015	0.011	11.511	0.014	0.014	0.000	0.000	0.000	0.000
76	A	93	TYR	0	0.041	0.004	11.849	-0.042	-0.042	0.000	0.000	0.000	0.000
77	A	94	ALA	0	0.017	0.042	16.455	0.021	0.021	0.000	0.000	0.000	0.000
78	A	95	ILE	0	0.026	0.023	17.149	0.017	0.017	0.000	0.000	0.000	0.000
79	A	96	LEU	0	-0.006	-0.002	15.250	0.011	0.011	0.000	0.000	0.000	0.000
80	A	97	HIS	0	-0.017	-0.007	19.414	0.006	0.006	0.000	0.000	0.000	0.000
81	A	98	SER	0	0.031	-0.004	22.197	0.015	0.015	0.000	0.000	0.000	0.000
82	A	99	LEU	0	0.006	0.004	21.207	0.011	0.011	0.000	0.000	0.000	0.000
83	A	100	SER	0	0.003	-0.014	21.752	0.006	0.006	0.000	0.000	0.000	0.000
84	A	101	ASN	0	-0.065	-0.019	24.397	0.007	0.007	0.000	0.000	0.000	0.000
85	A	102	ASN	0	0.032	0.013	27.139	0.012	0.012	0.000	0.000	0.000	0.000
86	A	103	GLN	0	0.065	0.026	27.114	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	104	SER	0	-0.025	-0.008	28.654	0.005	0.005	0.000	0.000	0.000	0.000
88	A	105	LEU	0	-0.043	-0.025	28.540	0.005	0.005	0.000	0.000	0.000	0.000
89	A	106	LEU	0	0.007	0.014	24.013	0.002	0.002	0.000	0.000	0.000	0.000
90	A	107	GLU	-1	-0.891	-0.957	26.629	-0.030	-0.030	0.000	0.000	0.000	0.000
91	A	108	PRO	0	-0.058	-0.031	27.093	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	109	GLY	0	-0.016	0.006	26.913	0.005	0.005	0.000	0.000	0.000	0.000
93	A	110	SER	0	-0.030	0.006	23.238	0.000	0.000	0.000	0.000	0.000	0.000
94	A	111	ASP	-1	-0.858	-0.943	18.089	-0.084	-0.084	0.000	0.000	0.000	0.000
95	A	112	LEU	0	-0.038	-0.026	19.411	-0.017	-0.017	0.000	0.000	0.000	0.000
96	A	113	ASP	-1	-0.836	-0.922	21.085	-0.075	-0.075	0.000	0.000	0.000	0.000
97	A	114	ASN	0	-0.029	-0.026	22.367	0.002	0.002	0.000	0.000	0.000	0.000
98	A	115	PHE	0	-0.060	-0.020	17.717	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	116	LEU	0	-0.014	-0.011	21.469	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	117	LYS	1	0.917	0.960	24.124	0.068	0.068	0.000	0.000	0.000	0.000
101	A	118	SER	0	-0.005	0.012	22.772	0.004	0.004	0.000	0.000	0.000	0.000
102	A	119	GLN	0	0.020	0.025	21.198	0.002	0.002	0.000	0.000	0.000	0.000
103	A	120	SER	0	-0.034	-0.010	24.907	0.003	0.003	0.000	0.000	0.000	0.000
104	A	121	ASP	-1	-0.989	-0.976	28.457	-0.067	-0.067	0.000	0.000	0.000	0.000
105	A	122	THR	0	-0.081	-0.054	25.834	0.001	0.001	0.000	0.000	0.000	0.000
106	A	123	SER	0	-0.092	-0.041	28.450	0.002	0.002	0.000	0.000	0.000	0.000
107	A	124	SER	0	0.017	-0.008	23.398	0.004	0.004	0.000	0.000	0.000	0.000
108	A	125	SER	0	0.003	-0.006	22.189	0.005	0.005	0.000	0.000	0.000	0.000
109	A	126	LYS	1	0.931	0.942	25.257	0.081	0.081	0.000	0.000	0.000	0.000
110	A	127	ASN	0	-0.044	-0.019	26.002	0.001	0.001	0.000	0.000	0.000	0.000
111	A	128	ARG	1	0.964	1.000	23.618	0.139	0.139	0.000	0.000	0.000	0.000
112	A	129	PHE	0	0.054	0.025	19.159	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	130	ASP	-1	-0.881	-0.966	17.949	-0.244	-0.244	0.000	0.000	0.000	0.000
114	A	131	ASP	-1	-0.886	-0.930	17.533	-0.246	-0.246	0.000	0.000	0.000	0.000
115	A	132	VAL	0	0.021	0.005	13.413	-0.035	-0.035	0.000	0.000	0.000	0.000
116	A	133	THR	0	-0.011	-0.017	14.232	-0.039	-0.039	0.000	0.000	0.000	0.000
117	A	134	THR	0	0.027	0.017	15.504	0.010	0.010	0.000	0.000	0.000	0.000
118	A	135	ASP	-1	-0.842	-0.918	10.918	-0.592	-0.592	0.000	0.000	0.000	0.000
119	A	136	GLN	0	-0.041	-0.025	10.291	-0.170	-0.170	0.000	0.000	0.000	0.000
120	A	137	PHE	0	0.034	0.024	11.520	0.014	0.014	0.000	0.000	0.000	0.000
121	A	138	VAL	0	0.013	0.011	10.145	0.016	0.016	0.000	0.000	0.000	0.000
122	A	139	LEU	0	-0.021	-0.030	5.581	-0.116	-0.116	0.000	0.000	0.000	0.000
123	A	140	ASN	0	-0.047	-0.024	7.750	0.086	0.086	0.000	0.000	0.000	0.000
124	A	141	VAL	0	0.108	0.079	10.318	0.080	0.080	0.000	0.000	0.000	0.000
125	A	142	ILE	0	-0.041	-0.007	5.922	0.048	0.048	0.000	0.000	0.000	0.000
126	A	143	LYS	1	0.863	0.921	5.246	0.176	0.176	0.000	0.000	0.000	0.000
127	A	144	GLU	-1	-0.942	-0.958	8.139	0.068	0.068	0.000	0.000	0.000	0.000
128	A	145	ASN	0	-0.058	-0.062	10.602	0.028	0.028	0.000	0.000	0.000	0.000
129	A	146	VAL	0	0.008	-0.002	7.187	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	147	GLN	0	-0.028	-0.016	9.692	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	148	THR	0	0.073	0.038	12.888	0.000	0.000	0.000	0.000	0.000	0.000
132	A	149	PHE	0	-0.058	-0.035	10.111	-0.036	-0.036	0.000	0.000	0.000	0.000
133	A	150	SER	0	-0.029	-0.020	11.932	0.009	0.009	0.000	0.000	0.000	0.000
134	A	151	THR	0	-0.049	0.004	14.235	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	152	GLY	0	0.036	0.018	17.651	-0.012	-0.012	0.000	0.000	0.000	0.000
136	A	153	GLN	0	-0.105	-0.066	20.651	0.009	0.009	0.000	0.000	0.000	0.000
137	A	154	SER	0	-0.085	-0.088	20.612	0.004	0.004	0.000	0.000	0.000	0.000
138	A	155	GLU	-1	-0.942	-0.978	19.263	0.092	0.092	0.000	0.000	0.000	0.000
139	A	156	ALA	0	-0.024	-0.006	14.067	-0.010	-0.010	0.000	0.000	0.000	0.000
140	A	157	PRO	0	0.019	0.012	14.305	0.018	0.018	0.000	0.000	0.000	0.000
141	A	158	GLU	-1	-0.910	-0.960	11.476	0.311	0.311	0.000	0.000	0.000	0.000
142	A	159	ALA	0	-0.031	-0.006	7.079	-0.037	-0.037	0.000	0.000	0.000	0.000
143	A	160	THR	0	-0.044	-0.033	8.038	-0.131	-0.131	0.000	0.000	0.000	0.000
144	A	161	ALA	0	0.005	0.000	9.924	-0.067	-0.067	0.000	0.000	0.000	0.000
145	A	162	ASP	-1	-0.879	-0.936	13.389	-0.152	-0.152	0.000	0.000	0.000	0.000
146	A	163	THR	0	0.040	0.011	15.295	0.026	0.026	0.000	0.000	0.000	0.000
147	A	164	ASN	0	-0.035	-0.018	17.660	0.002	0.002	0.000	0.000	0.000	0.000
148	A	165	LEU	0	0.012	0.025	19.474	0.003	0.003	0.000	0.000	0.000	0.000
149	A	166	HIS	0	-0.061	-0.060	18.063	-0.027	-0.027	0.000	0.000	0.000	0.000
150	A	167	TYR	0	0.003	-0.042	17.249	0.017	0.017	0.000	0.000	0.000	0.000
151	A	168	ILE	0	-0.033	0.000	20.357	-0.018	-0.018	0.000	0.000	0.000	0.000
152	A	169	THR	0	-0.012	-0.008	22.642	0.004	0.004	0.000	0.000	0.000	0.000
153	A	170	TYR	0	-0.038	-0.037	24.800	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	171	VAL	0	0.027	-0.004	27.327	0.001	0.001	0.000	0.000	0.000	0.000
155	A	172	GLU	-1	-0.925	-0.964	30.130	-0.059	-0.059	0.000	0.000	0.000	0.000
156	A	173	GLU	-1	-0.922	-0.965	30.233	-0.080	-0.080	0.000	0.000	0.000	0.000
157	A	174	ASN	0	-0.075	-0.032	33.294	0.010	0.010	0.000	0.000	0.000	0.000
158	A	175	GLY	0	-0.006	-0.006	36.414	0.000	0.000	0.000	0.000	0.000	0.000
159	A	176	GLY	0	-0.065	0.018	35.934	0.003	0.003	0.000	0.000	0.000	0.000
160	A	177	ILE	0	0.059	0.034	33.265	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	178	PHE	0	0.019	0.002	29.231	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	179	GLU	-1	-0.710	-0.798	26.728	-0.092	-0.092	0.000	0.000	0.000	0.000
163	A	180	LEU	0	-0.057	-0.044	23.536	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	181	ASP	-1	-0.694	-0.840	20.426	-0.188	-0.188	0.000	0.000	0.000	0.000
165	A	182	GLY	0	0.043	0.030	17.811	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	183	ARG	1	0.853	0.910	15.480	0.291	0.291	0.000	0.000	0.000	0.000
167	A	184	ASN	0	0.044	0.040	19.207	0.010	0.010	0.000	0.000	0.000	0.000
168	A	185	LEU	0	0.004	-0.025	20.041	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	186	SER	0	-0.039	-0.009	22.776	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	187	GLY	0	0.000	0.009	24.224	0.009	0.009	0.000	0.000	0.000	0.000
171	A	188	PRO	0	-0.029	-0.016	25.214	0.002	0.002	0.000	0.000	0.000	0.000
172	A	189	LEU	0	-0.017	0.006	26.819	0.005	0.005	0.000	0.000	0.000	0.000
173	A	190	TYR	0	-0.034	-0.013	29.658	0.005	0.005	0.000	0.000	0.000	0.000
174	A	191	LEU	0	-0.013	-0.026	32.138	0.001	0.001	0.000	0.000	0.000	0.000
175	A	192	GLY	0	0.006	0.005	34.877	0.005	0.005	0.000	0.000	0.000	0.000
176	A	193	LYS	1	0.870	0.916	37.306	0.046	0.046	0.000	0.000	0.000	0.000
177	A	194	SER	0	0.009	-0.032	38.350	0.000	0.000	0.000	0.000	0.000	0.000
178	A	195	ASP	-1	-0.886	-0.944	39.716	-0.037	-0.037	0.000	0.000	0.000	0.000
179	A	196	PRO	0	-0.075	-0.050	42.306	0.000	0.000	0.000	0.000	0.000	0.000
180	A	197	THR	0	-0.068	-0.018	44.095	0.001	0.001	0.000	0.000	0.000	0.000
181	A	198	ALA	0	0.021	0.027	40.177	0.001	0.001	0.000	0.000	0.000	0.000
182	A	199	THR	0	-0.056	-0.027	41.374	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	200	ASP	-1	-0.795	-0.909	36.123	-0.039	-0.039	0.000	0.000	0.000	0.000
184	A	201	LEU	0	0.035	0.018	30.900	0.001	0.001	0.000	0.000	0.000	0.000
185	A	202	ILE	0	-0.020	-0.006	34.075	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	203	GLU	-1	-0.989	-0.997	36.462	-0.029	-0.029	0.000	0.000	0.000	0.000
187	A	204	GLN	0	0.052	0.030	36.501	0.000	0.000	0.000	0.000	0.000	0.000
188	A	205	GLU	-1	-0.890	-0.958	37.643	-0.038	-0.038	0.000	0.000	0.000	0.000
189	A	206	LEU	0	-0.026	-0.009	36.716	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	207	VAL	0	0.015	0.015	32.142	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	208	ARG	1	0.967	0.984	34.254	0.035	0.035	0.000	0.000	0.000	0.000
192	A	209	VAL	0	0.017	0.012	36.302	0.000	0.000	0.000	0.000	0.000	0.000
193	A	210	ARG	1	0.821	0.915	29.714	0.079	0.079	0.000	0.000	0.000	0.000
194	A	211	VAL	0	0.036	-0.001	30.540	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	212	ALA	0	-0.019	-0.017	32.665	0.000	0.000	0.000	0.000	0.000	0.000
196	A	213	SER	0	-0.048	-0.023	34.674	0.001	0.001	0.000	0.000	0.000	0.000
197	A	214	TYR	0	-0.037	-0.026	28.553	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	215	MET	0	-0.021	-0.022	31.889	0.002	0.002	0.000	0.000	0.000	0.000
199	A	216	GLU	-1	-0.950	-0.955	33.377	-0.031	-0.031	0.000	0.000	0.000	0.000
200	A	217	ASN	0	0.024	0.006	32.122	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	218	ALA	0	0.002	-0.003	31.441	0.001	0.001	0.000	0.000	0.000	0.000
202	A	219	ASN	0	-0.040	-0.041	32.700	0.004	0.004	0.000	0.000	0.000	0.000
203	A	220	GLU	-1	-0.994	-0.978	36.251	-0.033	-0.033	0.000	0.000	0.000	0.000
204	A	221	GLU	-1	-1.008	-0.994	30.821	-0.045	-0.045	0.000	0.000	0.000	0.000
205	A	222	ASP	-1	-0.955	-0.953	34.135	-0.018	-0.018	0.000	0.000	0.000	0.000
206	A	223	VAL	0	-0.087	-0.041	29.143	0.002	0.002	0.000	0.000	0.000	0.000
207	A	224	LEU	0	0.015	-0.015	30.963	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	225	ASN	0	-0.069	-0.033	25.338	0.003	0.003	0.000	0.000	0.000	0.000
209	A	226	PHE	0	0.055	0.013	26.550	-0.009	-0.009	0.000	0.000	0.000	0.000
210	A	227	ALA	0	-0.006	0.009	24.907	0.006	0.006	0.000	0.000	0.000	0.000
211	A	228	MET	0	-0.007	-0.003	26.419	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	229	LEU	0	-0.004	0.012	23.002	0.006	0.006	0.000	0.000	0.000	0.000
213	A	230	GLY	0	0.003	0.004	27.036	-0.007	-0.007	0.000	0.000	0.000	0.000
214	A	231	LEU	0	-0.019	0.011	25.794	0.004	0.004	0.000	0.000	0.000	0.000
215	A	232	GLY	0	0.047	0.006	28.530	0.000	0.000	0.000	0.000	0.000	0.000
216	A	233	PRO	0	-0.025	-0.015	31.145	0.000	0.000	0.000	0.000	0.000	0.000
217	A	234	ASN	0	-0.002	-0.004	33.150	0.003	0.003	0.000	0.000	0.000	0.000
218	A	235	NME	0	0.003	0.020	29.831	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ACE )