FMO DATABASE

FMODB ID: 4LLKN

Calculation Name: 5DQS-A-Xray372

Preferred Name: Elongation factor 1-beta

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 5DQS

Chain ID: A

ChEMBL ID: CHEMBL4295731

UniProt ID: P24534

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:

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	215
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2552296.049067
FMO2-HF: Nuclear repulsion	2467876.765227
FMO2-HF: Total energy	-84419.28384
FMO2-MP2: Total energy	-84666.973233

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:0:ALA)

Summations of interaction energy for fragment #1(A:0: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.
-0.897	0.147	-0.005	-0.536	-0.503	0.001

Interaction energy analysis for fragmet #1(A:0:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : -0.010

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	0.008	0.010	3.789	-1.084	-0.040	-0.005	-0.536	-0.503	0.001
4	A	3	ALA	0	0.060	0.024	5.991	-0.031	-0.031	0.000	0.000	0.000	0.000
5	A	4	GLY	0	0.032	0.032	7.951	0.178	0.178	0.000	0.000	0.000	0.000
6	A	5	THR	0	-0.079	-0.037	11.473	-0.010	-0.010	0.000	0.000	0.000	0.000
7	A	6	LEU	0	-0.023	-0.011	15.145	0.024	0.024	0.000	0.000	0.000	0.000
8	A	7	TYR	0	-0.004	0.003	17.235	0.007	0.007	0.000	0.000	0.000	0.000
9	A	8	THR	0	0.026	-0.043	20.818	0.012	0.012	0.000	0.000	0.000	0.000
10	A	9	TYR	0	0.012	0.026	23.432	0.000	0.000	0.000	0.000	0.000	0.000
11	A	10	PRO	0	0.038	-0.011	25.883	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	11	GLU	-1	-0.885	-0.939	26.292	-0.100	-0.100	0.000	0.000	0.000	0.000
13	A	12	ASN	0	-0.027	0.008	24.378	0.010	0.010	0.000	0.000	0.000	0.000
14	A	13	TRP	0	0.075	0.023	24.396	-0.012	-0.012	0.000	0.000	0.000	0.000
15	A	14	ARG	1	0.937	0.957	23.641	0.049	0.049	0.000	0.000	0.000	0.000
16	A	15	ALA	0	-0.003	-0.008	20.516	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	16	PHE	0	0.024	0.010	19.579	-0.022	-0.022	0.000	0.000	0.000	0.000
18	A	17	LYS	1	0.881	0.934	19.458	0.066	0.066	0.000	0.000	0.000	0.000
19	A	18	ALA	0	0.007	-0.003	15.448	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	19	LEU	0	-0.010	0.000	14.798	-0.048	-0.048	0.000	0.000	0.000	0.000
21	A	20	ILE	0	0.016	0.006	15.785	-0.024	-0.024	0.000	0.000	0.000	0.000
22	A	21	ALA	0	0.012	-0.004	13.384	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	22	ALA	0	0.012	0.008	10.975	-0.033	-0.033	0.000	0.000	0.000	0.000
24	A	23	GLN	0	-0.048	-0.010	11.060	-0.046	-0.046	0.000	0.000	0.000	0.000
25	A	24	TYR	0	-0.018	-0.017	12.369	0.020	0.020	0.000	0.000	0.000	0.000
26	A	25	SER	0	-0.053	-0.036	7.499	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	26	GLY	0	0.036	0.021	6.894	-0.071	-0.071	0.000	0.000	0.000	0.000
28	A	27	ALA	0	-0.033	-0.016	7.008	-0.141	-0.141	0.000	0.000	0.000	0.000
29	A	28	GLN	0	-0.024	-0.014	5.340	0.232	0.232	0.000	0.000	0.000	0.000
30	A	29	VAL	0	-0.005	-0.004	9.963	0.018	0.018	0.000	0.000	0.000	0.000
31	A	30	ARG	1	0.878	0.937	12.535	0.385	0.385	0.000	0.000	0.000	0.000
32	A	31	VAL	0	0.035	0.013	15.783	0.017	0.017	0.000	0.000	0.000	0.000
33	A	32	LEU	0	-0.044	-0.012	19.125	0.012	0.012	0.000	0.000	0.000	0.000
34	A	33	SER	0	0.038	-0.005	21.794	0.008	0.008	0.000	0.000	0.000	0.000
35	A	34	ALA	0	0.069	0.033	25.010	0.010	0.010	0.000	0.000	0.000	0.000
36	A	35	PRO	0	-0.060	-0.026	24.265	0.004	0.004	0.000	0.000	0.000	0.000
37	A	36	PRO	0	0.016	0.010	25.157	0.006	0.006	0.000	0.000	0.000	0.000
38	A	37	HIS	0	0.008	0.003	27.954	0.006	0.006	0.000	0.000	0.000	0.000
39	A	38	PHE	0	-0.029	-0.021	31.120	0.003	0.003	0.000	0.000	0.000	0.000
40	A	39	HIS	0	0.016	-0.008	25.803	0.006	0.006	0.000	0.000	0.000	0.000
41	A	40	PHE	0	-0.019	-0.036	24.780	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	41	GLY	0	0.055	0.013	27.811	0.004	0.004	0.000	0.000	0.000	0.000
43	A	42	GLN	0	-0.015	-0.011	30.177	0.002	0.002	0.000	0.000	0.000	0.000
44	A	43	THR	0	-0.008	0.050	25.985	0.005	0.005	0.000	0.000	0.000	0.000
45	A	44	ASN	0	0.031	0.010	26.675	0.001	0.001	0.000	0.000	0.000	0.000
46	A	45	ARG	1	0.840	0.911	27.682	0.036	0.036	0.000	0.000	0.000	0.000
47	A	46	THR	0	0.003	0.023	27.284	0.005	0.005	0.000	0.000	0.000	0.000
48	A	47	PRO	0	0.081	0.012	28.557	0.000	0.000	0.000	0.000	0.000	0.000
49	A	48	GLU	-1	-0.798	-0.896	23.683	-0.014	-0.014	0.000	0.000	0.000	0.000
50	A	49	PHE	0	-0.084	-0.029	22.730	0.002	0.002	0.000	0.000	0.000	0.000
51	A	50	LEU	0	0.019	0.013	24.313	0.002	0.002	0.000	0.000	0.000	0.000
52	A	51	ARG	1	0.865	0.964	21.204	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	52	LYS	1	0.852	0.926	19.209	0.050	0.050	0.000	0.000	0.000	0.000
54	A	53	PHE	0	0.002	-0.024	17.981	0.004	0.004	0.000	0.000	0.000	0.000
55	A	54	PRO	0	0.038	0.036	22.939	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	55	ALA	0	-0.019	-0.007	25.427	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	56	GLY	0	-0.010	0.006	26.379	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	57	LYS	1	0.884	0.950	22.705	0.048	0.048	0.000	0.000	0.000	0.000
59	A	58	VAL	0	0.019	0.063	23.193	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	59	PRO	0	-0.099	-0.070	20.075	0.008	0.008	0.000	0.000	0.000	0.000
61	A	60	ALA	0	-0.025	-0.017	19.544	0.012	0.012	0.000	0.000	0.000	0.000
62	A	61	PHE	0	0.003	-0.004	10.171	-0.013	-0.013	0.000	0.000	0.000	0.000
63	A	62	GLU	-1	-0.816	-0.919	14.808	-0.031	-0.031	0.000	0.000	0.000	0.000
64	A	63	GLY	0	0.007	0.002	10.554	-0.062	-0.062	0.000	0.000	0.000	0.000
65	A	64	ASP	-1	-0.829	-0.934	9.338	-0.373	-0.373	0.000	0.000	0.000	0.000
66	A	65	ASP	-1	-0.924	-0.960	8.171	0.275	0.275	0.000	0.000	0.000	0.000
67	A	66	GLY	0	-0.008	0.002	10.826	0.065	0.065	0.000	0.000	0.000	0.000
68	A	67	PHE	0	-0.039	0.003	11.044	0.019	0.019	0.000	0.000	0.000	0.000
69	A	68	CYS	0	-0.042	-0.019	13.086	-0.076	-0.076	0.000	0.000	0.000	0.000
70	A	69	VAL	0	-0.005	0.004	14.339	0.026	0.026	0.000	0.000	0.000	0.000
71	A	70	PHE	0	0.039	0.006	16.798	-0.029	-0.029	0.000	0.000	0.000	0.000
72	A	71	GLU	-1	-0.843	-0.936	19.501	-0.027	-0.027	0.000	0.000	0.000	0.000
73	A	72	SER	0	-0.041	-0.018	19.278	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	73	ASN	0	0.041	0.006	18.746	-0.031	-0.031	0.000	0.000	0.000	0.000
75	A	74	ALA	0	0.023	0.020	16.876	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	75	ILE	0	0.001	0.003	14.705	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	76	ALA	0	0.036	0.016	13.664	-0.054	-0.054	0.000	0.000	0.000	0.000
78	A	77	TYR	0	0.061	0.067	11.918	-0.063	-0.063	0.000	0.000	0.000	0.000
79	A	78	TYR	0	-0.007	-0.002	8.157	-0.147	-0.147	0.000	0.000	0.000	0.000
80	A	79	VAL	0	-0.012	0.001	8.950	-0.106	-0.106	0.000	0.000	0.000	0.000
81	A	80	SER	0	-0.022	-0.035	9.625	-0.088	-0.088	0.000	0.000	0.000	0.000
82	A	81	ASN	0	0.057	0.021	7.771	-0.115	-0.115	0.000	0.000	0.000	0.000
83	A	82	GLU	-1	-0.943	-0.980	8.930	0.163	0.163	0.000	0.000	0.000	0.000
84	A	83	GLU	-1	-0.926	-0.963	10.819	-0.109	-0.109	0.000	0.000	0.000	0.000
85	A	84	LEU	0	-0.054	-0.021	12.366	0.022	0.022	0.000	0.000	0.000	0.000
86	A	85	ARG	1	0.867	0.926	7.478	0.197	0.197	0.000	0.000	0.000	0.000
87	A	86	GLY	0	0.013	0.009	14.408	0.019	0.019	0.000	0.000	0.000	0.000
88	A	87	SER	0	0.016	0.005	14.481	0.016	0.016	0.000	0.000	0.000	0.000
89	A	88	THR	0	0.039	0.029	15.501	0.020	0.020	0.000	0.000	0.000	0.000
90	A	89	PRO	0	0.063	0.016	18.638	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	90	GLU	-1	-0.897	-0.948	20.271	0.041	0.041	0.000	0.000	0.000	0.000
92	A	91	ALA	0	-0.011	-0.002	19.079	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	92	ALA	0	0.029	0.010	17.270	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	93	ALA	0	-0.012	-0.005	19.003	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	94	GLN	0	-0.011	-0.018	22.476	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	95	VAL	0	-0.001	0.005	17.934	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	96	VAL	0	0.001	-0.001	20.113	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	97	GLN	0	-0.016	0.004	22.183	0.001	0.001	0.000	0.000	0.000	0.000
99	A	98	TRP	0	0.012	-0.006	24.244	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	99	VAL	0	-0.030	-0.008	20.450	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	100	SER	0	0.000	-0.008	23.895	0.000	0.000	0.000	0.000	0.000	0.000
102	A	101	PHE	0	0.004	0.016	26.489	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	102	ALA	0	-0.015	-0.019	26.222	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	103	ASP	-1	-0.867	-0.930	25.293	-0.037	-0.037	0.000	0.000	0.000	0.000
105	A	104	SER	0	-0.055	-0.057	28.510	0.001	0.001	0.000	0.000	0.000	0.000
106	A	105	ASP	-1	-0.846	-0.906	31.655	-0.011	-0.011	0.000	0.000	0.000	0.000
107	A	106	ILE	0	-0.041	-0.019	29.820	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	107	VAL	0	0.000	-0.001	29.048	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	108	PRO	0	0.015	0.064	32.227	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	109	PRO	0	0.031	0.027	35.407	0.000	0.000	0.000	0.000	0.000	0.000
111	A	110	ALA	0	0.049	0.011	34.132	0.000	0.000	0.000	0.000	0.000	0.000
112	A	111	SER	0	-0.059	-0.074	34.487	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	112	THR	0	-0.057	-0.026	36.564	0.001	0.001	0.000	0.000	0.000	0.000
114	A	113	TRP	0	-0.010	-0.005	39.568	0.000	0.000	0.000	0.000	0.000	0.000
115	A	114	VAL	0	0.023	-0.004	36.232	0.000	0.000	0.000	0.000	0.000	0.000
116	A	115	PHE	0	0.022	0.008	34.058	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	116	PRO	0	0.000	0.025	39.473	0.000	0.000	0.000	0.000	0.000	0.000
118	A	117	THR	0	-0.105	-0.052	40.284	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	118	LEU	0	-0.032	-0.022	36.056	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	119	GLY	0	0.028	0.027	40.614	0.000	0.000	0.000	0.000	0.000	0.000
121	A	120	ILE	0	-0.085	-0.039	37.088	0.001	0.001	0.000	0.000	0.000	0.000
122	A	121	MET	0	-0.024	-0.023	40.150	0.002	0.002	0.000	0.000	0.000	0.000
123	A	122	HIS	0	0.022	0.024	42.538	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	123	HIS	0	0.052	0.021	45.899	0.000	0.000	0.000	0.000	0.000	0.000
125	A	124	ASN	0	0.056	0.034	47.205	0.001	0.001	0.000	0.000	0.000	0.000
126	A	125	LYS	1	0.864	0.905	48.445	0.016	0.016	0.000	0.000	0.000	0.000
127	A	126	GLN	0	0.032	0.020	49.847	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	127	ALA	0	0.044	0.029	45.265	0.000	0.000	0.000	0.000	0.000	0.000
129	A	128	THR	0	0.005	-0.010	44.390	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	129	GLU	-1	-0.811	-0.900	44.739	-0.020	-0.020	0.000	0.000	0.000	0.000
131	A	130	ASN	0	0.003	-0.014	45.613	0.000	0.000	0.000	0.000	0.000	0.000
132	A	131	ALA	0	0.022	0.015	41.002	0.000	0.000	0.000	0.000	0.000	0.000
133	A	132	LYS	1	0.857	0.939	41.039	0.020	0.020	0.000	0.000	0.000	0.000
134	A	133	GLU	-1	-0.923	-0.965	42.106	-0.015	-0.015	0.000	0.000	0.000	0.000
135	A	134	GLU	-1	-0.789	-0.875	38.976	-0.015	-0.015	0.000	0.000	0.000	0.000
136	A	135	VAL	0	-0.036	-0.025	36.719	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	136	ARG	1	0.905	0.961	38.076	0.019	0.019	0.000	0.000	0.000	0.000
138	A	137	ARG	1	0.828	0.912	36.861	0.013	0.013	0.000	0.000	0.000	0.000
139	A	138	ILE	0	0.013	0.010	33.647	0.000	0.000	0.000	0.000	0.000	0.000
140	A	139	LEU	0	-0.027	-0.011	34.587	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	140	GLY	0	0.028	-0.002	36.266	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	141	LEU	0	-0.037	-0.007	33.213	0.001	0.001	0.000	0.000	0.000	0.000
143	A	142	LEU	0	-0.003	-0.008	30.271	0.000	0.000	0.000	0.000	0.000	0.000
144	A	143	ASP	-1	-0.824	-0.913	33.174	-0.026	-0.026	0.000	0.000	0.000	0.000
145	A	144	ALA	0	0.000	-0.011	35.616	0.000	0.000	0.000	0.000	0.000	0.000
146	A	145	TYR	0	-0.042	-0.005	28.085	0.003	0.003	0.000	0.000	0.000	0.000
147	A	146	LEU	0	0.013	0.000	28.367	0.001	0.001	0.000	0.000	0.000	0.000
148	A	147	LYS	1	0.941	0.988	32.116	0.014	0.014	0.000	0.000	0.000	0.000
149	A	148	THR	0	-0.042	-0.026	33.420	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	149	ARG	1	0.932	0.976	28.242	0.016	0.016	0.000	0.000	0.000	0.000
151	A	150	THR	0	0.036	0.021	26.197	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	151	PHE	0	-0.015	-0.025	23.153	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	152	LEU	0	-0.033	-0.023	24.218	0.007	0.007	0.000	0.000	0.000	0.000
154	A	153	VAL	0	-0.019	-0.011	21.275	0.008	0.008	0.000	0.000	0.000	0.000
155	A	154	GLY	0	0.005	0.013	21.776	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	155	GLU	-1	-0.910	-0.965	22.109	-0.032	-0.032	0.000	0.000	0.000	0.000
157	A	156	ARG	1	0.863	0.924	18.064	0.050	0.050	0.000	0.000	0.000	0.000
158	A	157	VAL	0	0.016	0.030	17.732	0.005	0.005	0.000	0.000	0.000	0.000
159	A	158	THR	0	0.015	0.015	16.971	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	159	LEU	0	0.020	-0.012	14.657	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	160	ALA	0	0.015	0.042	18.135	0.005	0.005	0.000	0.000	0.000	0.000
162	A	161	ASP	-1	-0.716	-0.871	21.531	-0.065	-0.065	0.000	0.000	0.000	0.000
163	A	162	ILE	0	0.018	0.018	16.679	0.003	0.003	0.000	0.000	0.000	0.000
164	A	163	THR	0	-0.025	-0.037	20.570	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	164	VAL	0	0.015	0.022	22.527	0.005	0.005	0.000	0.000	0.000	0.000
166	A	165	VAL	0	0.004	0.008	24.186	0.004	0.004	0.000	0.000	0.000	0.000
167	A	166	CYS	0	-0.045	-0.027	22.422	0.000	0.000	0.000	0.000	0.000	0.000
168	A	167	THR	0	-0.050	-0.037	25.415	0.004	0.004	0.000	0.000	0.000	0.000
169	A	168	LEU	0	-0.031	-0.010	27.953	0.005	0.005	0.000	0.000	0.000	0.000
170	A	169	LEU	0	-0.007	0.010	26.684	0.003	0.003	0.000	0.000	0.000	0.000
171	A	170	TRP	0	0.032	-0.005	29.810	0.003	0.003	0.000	0.000	0.000	0.000
172	A	171	LEU	0	0.020	0.021	32.804	0.002	0.002	0.000	0.000	0.000	0.000
173	A	172	TYR	0	-0.019	-0.064	31.977	0.003	0.003	0.000	0.000	0.000	0.000
174	A	173	LYS	1	0.968	0.997	30.543	0.074	0.074	0.000	0.000	0.000	0.000
175	A	174	GLN	0	-0.023	-0.014	34.958	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	175	VAL	0	0.033	-0.006	37.857	0.003	0.003	0.000	0.000	0.000	0.000
177	A	176	LEU	0	-0.017	0.016	35.327	0.003	0.003	0.000	0.000	0.000	0.000
178	A	177	GLU	-1	-0.705	-0.843	39.170	-0.029	-0.029	0.000	0.000	0.000	0.000
179	A	178	PRO	0	-0.018	-0.011	41.585	0.001	0.001	0.000	0.000	0.000	0.000
180	A	179	SER	0	-0.017	-0.018	42.587	0.001	0.001	0.000	0.000	0.000	0.000
181	A	180	PHE	0	-0.020	-0.006	40.160	0.002	0.002	0.000	0.000	0.000	0.000
182	A	181	ARG	1	0.917	0.958	37.497	0.040	0.040	0.000	0.000	0.000	0.000
183	A	182	GLN	0	-0.012	0.001	39.733	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	183	ALA	0	-0.051	-0.018	42.289	0.001	0.001	0.000	0.000	0.000	0.000
185	A	184	PHE	0	-0.016	-0.001	37.438	0.001	0.001	0.000	0.000	0.000	0.000
186	A	185	PRO	0	0.023	0.019	37.215	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	186	ASN	0	-0.023	-0.021	34.411	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	187	THR	0	0.019	0.011	32.136	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	188	ASN	0	0.034	0.049	31.937	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	189	ARG	1	0.901	0.974	30.011	0.034	0.034	0.000	0.000	0.000	0.000
191	A	190	TRP	0	-0.050	-0.011	25.432	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	191	PHE	0	0.022	0.009	27.849	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	192	LEU	0	-0.007	-0.015	28.211	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	193	THR	0	-0.005	-0.020	25.656	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	194	CYS	0	-0.021	0.000	23.965	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	195	ILE	0	-0.036	-0.019	23.528	-0.011	-0.011	0.000	0.000	0.000	0.000
197	A	196	ASN	0	-0.058	-0.034	25.382	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	197	GLN	0	-0.095	-0.027	20.606	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	198	PRO	0	0.019	0.001	19.188	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	199	GLN	0	0.070	0.025	15.436	0.012	0.012	0.000	0.000	0.000	0.000
201	A	200	PHE	0	0.026	0.008	18.155	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	201	ARG	1	0.904	0.948	20.949	0.095	0.095	0.000	0.000	0.000	0.000
203	A	202	ALA	0	-0.018	-0.004	18.985	0.006	0.006	0.000	0.000	0.000	0.000
204	A	203	VAL	0	-0.044	-0.014	18.634	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	204	LEU	0	-0.066	-0.036	21.575	0.011	0.011	0.000	0.000	0.000	0.000
206	A	205	GLY	0	0.023	0.032	24.716	0.008	0.008	0.000	0.000	0.000	0.000
207	A	206	GLU	-1	-0.917	-0.960	26.693	-0.072	-0.072	0.000	0.000	0.000	0.000
208	A	207	VAL	0	-0.032	-0.011	28.159	0.002	0.002	0.000	0.000	0.000	0.000
209	A	208	LYS	1	0.941	0.976	30.917	0.049	0.049	0.000	0.000	0.000	0.000
210	A	209	LEU	0	-0.020	-0.023	33.157	0.001	0.001	0.000	0.000	0.000	0.000
211	A	210	CYS	0	-0.037	0.009	36.070	0.002	0.002	0.000	0.000	0.000	0.000
212	A	211	GLU	-1	-0.879	-0.955	38.976	-0.039	-0.039	0.000	0.000	0.000	0.000
213	A	212	LYS	1	0.817	0.889	42.140	0.029	0.029	0.000	0.000	0.000	0.000
214	A	213	MET	0	-0.045	-0.034	42.969	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	214	ALA	0	-0.014	0.015	41.672	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:0:ALA)