FMO DATABASE

FMODB ID: YNN72

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	OptAll
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	-2560916.796413
FMO2-HF: Nuclear repulsion	2476495.715572
FMO2-HF: Total energy	-84421.080841
FMO2-MP2: Total energy	-84668.808912

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.
-1.945	0.078	0.004	-1.212	-0.815	0.004

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 : 0.031 / q_NPA : 0.020

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	0.001	0.004	3.493	-2.246	-0.223	0.004	-1.212	-0.815	0.004
4	A	3	ALA	0	0.036	0.023	5.924	0.372	0.372	0.000	0.000	0.000	0.000
5	A	4	GLY	0	0.053	0.028	7.858	0.039	0.039	0.000	0.000	0.000	0.000
6	A	5	THR	0	-0.042	-0.008	11.457	0.054	0.054	0.000	0.000	0.000	0.000
7	A	6	LEU	0	-0.007	0.004	15.214	-0.018	-0.018	0.000	0.000	0.000	0.000
8	A	7	TYR	0	-0.045	-0.046	17.077	0.057	0.057	0.000	0.000	0.000	0.000
9	A	8	THR	0	0.005	-0.041	20.716	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	9	TYR	0	0.018	0.027	23.334	0.008	0.008	0.000	0.000	0.000	0.000
11	A	10	PRO	0	0.040	0.003	25.496	-0.019	-0.019	0.000	0.000	0.000	0.000
12	A	11	GLU	-1	-0.888	-0.946	26.383	-0.192	-0.192	0.000	0.000	0.000	0.000
13	A	12	ASN	0	-0.022	-0.006	24.344	0.013	0.013	0.000	0.000	0.000	0.000
14	A	13	TRP	0	0.076	0.029	24.124	-0.028	-0.028	0.000	0.000	0.000	0.000
15	A	14	ARG	1	0.851	0.913	23.483	0.203	0.203	0.000	0.000	0.000	0.000
16	A	15	ALA	0	0.002	0.002	20.334	-0.033	-0.033	0.000	0.000	0.000	0.000
17	A	16	PHE	0	0.017	0.004	19.356	-0.044	-0.044	0.000	0.000	0.000	0.000
18	A	17	LYS	1	0.848	0.936	19.594	0.283	0.283	0.000	0.000	0.000	0.000
19	A	18	ALA	0	0.016	0.009	15.417	-0.034	-0.034	0.000	0.000	0.000	0.000
20	A	19	LEU	0	0.001	-0.003	15.012	-0.071	-0.071	0.000	0.000	0.000	0.000
21	A	20	ILE	0	0.029	0.006	15.728	-0.021	-0.021	0.000	0.000	0.000	0.000
22	A	21	ALA	0	0.003	-0.008	13.575	0.006	0.006	0.000	0.000	0.000	0.000
23	A	22	ALA	0	0.003	0.000	11.213	-0.058	-0.058	0.000	0.000	0.000	0.000
24	A	23	GLN	0	-0.048	-0.011	11.319	0.011	0.011	0.000	0.000	0.000	0.000
25	A	24	TYR	0	-0.015	-0.017	12.615	0.075	0.075	0.000	0.000	0.000	0.000
26	A	25	SER	0	-0.036	-0.031	7.496	0.093	0.093	0.000	0.000	0.000	0.000
27	A	26	GLY	0	0.030	0.025	7.197	-0.050	-0.050	0.000	0.000	0.000	0.000
28	A	27	ALA	0	-0.014	0.008	7.215	-0.093	-0.093	0.000	0.000	0.000	0.000
29	A	28	GLN	0	-0.027	-0.025	5.655	0.402	0.402	0.000	0.000	0.000	0.000
30	A	29	VAL	0	-0.037	-0.027	9.723	0.037	0.037	0.000	0.000	0.000	0.000
31	A	30	ARG	1	0.834	0.903	12.433	0.604	0.604	0.000	0.000	0.000	0.000
32	A	31	VAL	0	0.013	-0.002	15.113	-0.023	-0.023	0.000	0.000	0.000	0.000
33	A	32	LEU	0	-0.045	-0.020	18.551	0.040	0.040	0.000	0.000	0.000	0.000
34	A	33	SER	0	0.027	-0.009	21.529	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	34	ALA	0	0.011	-0.009	24.649	0.011	0.011	0.000	0.000	0.000	0.000
36	A	35	PRO	0	0.004	0.018	24.009	0.009	0.009	0.000	0.000	0.000	0.000
37	A	36	PRO	0	0.025	0.020	24.724	0.009	0.009	0.000	0.000	0.000	0.000
38	A	37	HIS	0	0.012	0.003	27.580	0.003	0.003	0.000	0.000	0.000	0.000
39	A	38	PHE	0	-0.007	-0.010	30.640	0.006	0.006	0.000	0.000	0.000	0.000
40	A	39	HIS	0	-0.003	-0.001	25.552	0.006	0.006	0.000	0.000	0.000	0.000
41	A	40	PHE	0	-0.016	-0.021	24.032	-0.020	-0.020	0.000	0.000	0.000	0.000
42	A	41	GLY	0	0.037	0.035	27.905	0.012	0.012	0.000	0.000	0.000	0.000
43	A	42	GLN	0	-0.002	-0.014	30.106	0.001	0.001	0.000	0.000	0.000	0.000
44	A	43	THR	0	0.064	0.040	26.577	0.004	0.004	0.000	0.000	0.000	0.000
45	A	44	ASN	0	0.008	0.012	26.406	0.010	0.010	0.000	0.000	0.000	0.000
46	A	45	ARG	1	0.841	0.909	27.538	0.157	0.157	0.000	0.000	0.000	0.000
47	A	46	THR	0	-0.020	-0.011	27.533	0.007	0.007	0.000	0.000	0.000	0.000
48	A	47	PRO	0	0.047	0.006	28.224	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	48	GLU	-1	-0.753	-0.835	22.173	-0.191	-0.191	0.000	0.000	0.000	0.000
50	A	49	PHE	0	0.006	0.018	22.699	-0.017	-0.017	0.000	0.000	0.000	0.000
51	A	50	LEU	0	0.003	-0.009	24.145	-0.014	-0.014	0.000	0.000	0.000	0.000
52	A	51	ARG	1	0.826	0.890	21.045	0.173	0.173	0.000	0.000	0.000	0.000
53	A	52	LYS	1	0.772	0.892	18.304	0.265	0.265	0.000	0.000	0.000	0.000
54	A	53	PHE	0	-0.024	-0.020	17.608	-0.028	-0.028	0.000	0.000	0.000	0.000
55	A	54	PRO	0	0.037	0.023	22.549	0.013	0.013	0.000	0.000	0.000	0.000
56	A	55	ALA	0	-0.015	0.002	24.946	0.014	0.014	0.000	0.000	0.000	0.000
57	A	56	GLY	0	-0.003	0.012	26.253	0.008	0.008	0.000	0.000	0.000	0.000
58	A	57	LYS	1	0.815	0.903	23.383	0.275	0.275	0.000	0.000	0.000	0.000
59	A	58	VAL	0	-0.022	0.007	23.458	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	59	PRO	0	-0.064	-0.040	20.008	0.020	0.020	0.000	0.000	0.000	0.000
61	A	60	ALA	0	-0.023	-0.011	19.234	0.003	0.003	0.000	0.000	0.000	0.000
62	A	61	PHE	0	-0.002	-0.004	10.239	0.020	0.020	0.000	0.000	0.000	0.000
63	A	62	GLU	-1	-0.742	-0.867	14.491	-0.298	-0.298	0.000	0.000	0.000	0.000
64	A	63	GLY	0	0.011	0.014	10.231	-0.020	-0.020	0.000	0.000	0.000	0.000
65	A	64	ASP	-1	-0.836	-0.922	9.177	-0.500	-0.500	0.000	0.000	0.000	0.000
66	A	65	ASP	-1	-0.866	-0.930	8.121	-0.897	-0.897	0.000	0.000	0.000	0.000
67	A	66	GLY	0	0.001	0.003	10.213	0.107	0.107	0.000	0.000	0.000	0.000
68	A	67	PHE	0	-0.055	-0.008	10.514	0.059	0.059	0.000	0.000	0.000	0.000
69	A	68	CYS	0	-0.053	-0.029	12.444	-0.034	-0.034	0.000	0.000	0.000	0.000
70	A	69	VAL	0	-0.009	-0.002	13.849	0.031	0.031	0.000	0.000	0.000	0.000
71	A	70	PHE	0	0.029	0.002	16.643	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	71	GLU	-1	-0.742	-0.847	19.040	-0.248	-0.248	0.000	0.000	0.000	0.000
73	A	72	SER	0	-0.005	-0.023	18.735	-0.044	-0.044	0.000	0.000	0.000	0.000
74	A	73	ASN	0	0.026	0.013	18.357	-0.055	-0.055	0.000	0.000	0.000	0.000
75	A	74	ALA	0	0.022	0.018	16.629	-0.040	-0.040	0.000	0.000	0.000	0.000
76	A	75	ILE	0	-0.017	-0.003	14.364	-0.093	-0.093	0.000	0.000	0.000	0.000
77	A	76	ALA	0	0.032	0.011	13.405	-0.132	-0.132	0.000	0.000	0.000	0.000
78	A	77	TYR	0	0.037	0.032	12.085	-0.110	-0.110	0.000	0.000	0.000	0.000
79	A	78	TYR	0	-0.007	0.003	7.913	-0.201	-0.201	0.000	0.000	0.000	0.000
80	A	79	VAL	0	-0.014	-0.011	8.696	-0.401	-0.401	0.000	0.000	0.000	0.000
81	A	80	SER	0	-0.003	0.005	9.355	-0.015	-0.015	0.000	0.000	0.000	0.000
82	A	81	ASN	0	0.003	-0.018	7.469	-0.391	-0.391	0.000	0.000	0.000	0.000
83	A	82	GLU	-1	-0.945	-0.982	8.417	-0.180	-0.180	0.000	0.000	0.000	0.000
84	A	83	GLU	-1	-0.878	-0.932	10.263	-0.230	-0.230	0.000	0.000	0.000	0.000
85	A	84	LEU	0	-0.040	-0.009	12.360	0.043	0.043	0.000	0.000	0.000	0.000
86	A	85	ARG	1	0.847	0.924	7.106	1.523	1.523	0.000	0.000	0.000	0.000
87	A	86	GLY	0	0.012	0.011	14.324	0.045	0.045	0.000	0.000	0.000	0.000
88	A	87	SER	0	-0.008	-0.003	13.931	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	88	THR	0	-0.025	-0.025	15.081	0.031	0.031	0.000	0.000	0.000	0.000
90	A	89	PRO	0	0.041	0.019	18.544	-0.027	-0.027	0.000	0.000	0.000	0.000
91	A	90	GLU	-1	-0.823	-0.899	20.448	-0.121	-0.121	0.000	0.000	0.000	0.000
92	A	91	ALA	0	-0.006	0.004	18.893	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	92	ALA	0	0.035	0.017	17.501	-0.016	-0.016	0.000	0.000	0.000	0.000
94	A	93	ALA	0	-0.010	-0.002	19.207	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	94	GLN	0	0.009	-0.004	22.798	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	95	VAL	0	-0.003	-0.001	17.884	0.003	0.003	0.000	0.000	0.000	0.000
97	A	96	VAL	0	0.013	0.004	20.160	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	97	GLN	0	-0.020	0.015	22.386	0.012	0.012	0.000	0.000	0.000	0.000
99	A	98	TRP	0	-0.016	-0.018	24.078	0.009	0.009	0.000	0.000	0.000	0.000
100	A	99	VAL	0	-0.024	-0.017	20.281	0.002	0.002	0.000	0.000	0.000	0.000
101	A	100	SER	0	-0.052	-0.038	23.735	0.003	0.003	0.000	0.000	0.000	0.000
102	A	101	PHE	0	0.021	0.011	26.446	0.008	0.008	0.000	0.000	0.000	0.000
103	A	102	ALA	0	-0.002	-0.001	26.070	0.010	0.010	0.000	0.000	0.000	0.000
104	A	103	ASP	-1	-0.767	-0.906	25.159	-0.238	-0.238	0.000	0.000	0.000	0.000
105	A	104	SER	0	-0.046	-0.025	28.368	0.005	0.005	0.000	0.000	0.000	0.000
106	A	105	ASP	-1	-0.812	-0.889	31.373	-0.116	-0.116	0.000	0.000	0.000	0.000
107	A	106	ILE	0	-0.009	-0.009	29.706	0.007	0.007	0.000	0.000	0.000	0.000
108	A	107	VAL	0	-0.013	0.000	29.066	0.005	0.005	0.000	0.000	0.000	0.000
109	A	108	PRO	0	0.022	0.035	32.227	0.005	0.005	0.000	0.000	0.000	0.000
110	A	109	PRO	0	0.027	0.035	35.425	0.006	0.006	0.000	0.000	0.000	0.000
111	A	110	ALA	0	0.047	0.009	33.718	0.005	0.005	0.000	0.000	0.000	0.000
112	A	111	SER	0	-0.053	-0.033	34.189	0.001	0.001	0.000	0.000	0.000	0.000
113	A	112	THR	0	-0.066	-0.044	36.303	0.006	0.006	0.000	0.000	0.000	0.000
114	A	113	TRP	0	0.010	0.002	39.326	0.006	0.006	0.000	0.000	0.000	0.000
115	A	114	VAL	0	0.017	-0.005	35.733	0.004	0.004	0.000	0.000	0.000	0.000
116	A	115	PHE	0	0.026	0.016	33.623	0.001	0.001	0.000	0.000	0.000	0.000
117	A	116	PRO	0	-0.015	0.004	39.212	0.002	0.002	0.000	0.000	0.000	0.000
118	A	117	THR	0	-0.098	-0.059	40.234	0.002	0.002	0.000	0.000	0.000	0.000
119	A	118	LEU	0	-0.031	-0.015	36.200	0.000	0.000	0.000	0.000	0.000	0.000
120	A	119	GLY	0	-0.004	0.004	40.568	0.000	0.000	0.000	0.000	0.000	0.000
121	A	120	ILE	0	-0.038	-0.011	36.860	0.001	0.001	0.000	0.000	0.000	0.000
122	A	121	MET	0	-0.008	-0.013	39.955	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	122	HIS	0	0.041	0.023	42.431	0.001	0.001	0.000	0.000	0.000	0.000
124	A	123	HIS	0	0.064	0.040	45.726	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	124	ASN	0	0.002	0.002	47.161	0.005	0.005	0.000	0.000	0.000	0.000
126	A	125	LYS	1	0.879	0.929	48.142	0.062	0.062	0.000	0.000	0.000	0.000
127	A	126	GLN	0	0.026	0.030	49.545	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	127	ALA	0	0.055	0.030	45.217	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	128	THR	0	-0.001	-0.023	44.157	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	129	GLU	-1	-0.769	-0.872	44.642	-0.070	-0.070	0.000	0.000	0.000	0.000
131	A	130	ASN	0	-0.039	-0.040	45.440	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	131	ALA	0	0.017	0.015	40.745	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	132	LYS	1	0.826	0.909	40.891	0.069	0.069	0.000	0.000	0.000	0.000
134	A	133	GLU	-1	-0.865	-0.939	42.018	-0.073	-0.073	0.000	0.000	0.000	0.000
135	A	134	GLU	-1	-0.800	-0.863	39.167	-0.099	-0.099	0.000	0.000	0.000	0.000
136	A	135	VAL	0	-0.010	-0.009	36.942	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	136	ARG	1	0.815	0.913	38.119	0.074	0.074	0.000	0.000	0.000	0.000
138	A	137	ARG	1	0.754	0.839	36.313	0.104	0.104	0.000	0.000	0.000	0.000
139	A	138	ILE	0	-0.016	-0.003	33.313	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	139	LEU	0	0.016	0.001	34.267	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	140	GLY	0	0.043	0.018	36.168	0.001	0.001	0.000	0.000	0.000	0.000
142	A	141	LEU	0	-0.044	-0.008	32.924	0.003	0.003	0.000	0.000	0.000	0.000
143	A	142	LEU	0	0.019	0.004	29.896	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	143	ASP	-1	-0.792	-0.875	33.129	-0.081	-0.081	0.000	0.000	0.000	0.000
145	A	144	ALA	0	-0.018	-0.019	35.609	0.004	0.004	0.000	0.000	0.000	0.000
146	A	145	TYR	0	-0.046	-0.015	26.893	0.008	0.008	0.000	0.000	0.000	0.000
147	A	146	LEU	0	0.023	0.002	28.358	0.002	0.002	0.000	0.000	0.000	0.000
148	A	147	LYS	1	0.816	0.927	31.878	0.077	0.077	0.000	0.000	0.000	0.000
149	A	148	THR	0	-0.049	-0.024	33.445	0.003	0.003	0.000	0.000	0.000	0.000
150	A	149	ARG	1	0.932	0.976	28.130	0.101	0.101	0.000	0.000	0.000	0.000
151	A	150	THR	0	-0.047	-0.042	25.972	0.002	0.002	0.000	0.000	0.000	0.000
152	A	151	PHE	0	-0.043	-0.036	23.192	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	152	LEU	0	-0.004	-0.016	24.096	0.011	0.011	0.000	0.000	0.000	0.000
154	A	153	VAL	0	-0.011	0.000	20.616	0.009	0.009	0.000	0.000	0.000	0.000
155	A	154	GLY	0	0.013	0.017	21.654	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	155	GLU	-1	-0.799	-0.875	22.144	-0.101	-0.101	0.000	0.000	0.000	0.000
157	A	156	ARG	1	0.878	0.929	18.109	0.125	0.125	0.000	0.000	0.000	0.000
158	A	157	VAL	0	0.025	0.032	17.932	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	158	THR	0	0.012	0.007	17.000	-0.022	-0.022	0.000	0.000	0.000	0.000
160	A	159	LEU	0	0.027	-0.010	14.658	0.013	0.013	0.000	0.000	0.000	0.000
161	A	160	ALA	0	0.008	0.025	18.162	0.015	0.015	0.000	0.000	0.000	0.000
162	A	161	ASP	-1	-0.734	-0.867	21.201	-0.200	-0.200	0.000	0.000	0.000	0.000
163	A	162	ILE	0	0.034	0.023	16.820	0.016	0.016	0.000	0.000	0.000	0.000
164	A	163	THR	0	0.008	0.001	20.639	0.004	0.004	0.000	0.000	0.000	0.000
165	A	164	VAL	0	0.011	0.013	22.810	0.017	0.017	0.000	0.000	0.000	0.000
166	A	165	VAL	0	-0.014	-0.002	24.314	0.016	0.016	0.000	0.000	0.000	0.000
167	A	166	CYS	0	-0.056	-0.033	22.768	0.009	0.009	0.000	0.000	0.000	0.000
168	A	167	THR	0	-0.050	-0.039	25.685	0.009	0.009	0.000	0.000	0.000	0.000
169	A	168	LEU	0	-0.006	-0.005	28.231	0.015	0.015	0.000	0.000	0.000	0.000
170	A	169	LEU	0	-0.006	0.018	26.914	0.014	0.014	0.000	0.000	0.000	0.000
171	A	170	TRP	0	0.054	0.006	29.339	0.016	0.016	0.000	0.000	0.000	0.000
172	A	171	LEU	0	0.051	0.030	32.989	0.009	0.009	0.000	0.000	0.000	0.000
173	A	172	TYR	0	0.008	-0.024	31.986	0.009	0.009	0.000	0.000	0.000	0.000
174	A	173	LYS	1	0.891	0.978	30.968	0.155	0.155	0.000	0.000	0.000	0.000
175	A	174	GLN	0	-0.019	-0.010	35.224	0.001	0.001	0.000	0.000	0.000	0.000
176	A	175	VAL	0	0.019	0.003	38.118	0.006	0.006	0.000	0.000	0.000	0.000
177	A	176	LEU	0	0.011	0.014	35.406	0.006	0.006	0.000	0.000	0.000	0.000
178	A	177	GLU	-1	-0.744	-0.816	39.337	-0.068	-0.068	0.000	0.000	0.000	0.000
179	A	178	PRO	0	-0.003	-0.010	42.001	0.000	0.000	0.000	0.000	0.000	0.000
180	A	179	SER	0	-0.036	-0.039	43.016	0.000	0.000	0.000	0.000	0.000	0.000
181	A	180	PHE	0	0.028	0.026	40.472	0.002	0.002	0.000	0.000	0.000	0.000
182	A	181	ARG	1	0.896	0.919	37.697	0.088	0.088	0.000	0.000	0.000	0.000
183	A	182	GLN	0	-0.034	-0.011	39.981	0.000	0.000	0.000	0.000	0.000	0.000
184	A	183	ALA	0	-0.023	-0.008	42.179	0.002	0.002	0.000	0.000	0.000	0.000
185	A	184	PHE	0	-0.004	0.015	37.183	0.000	0.000	0.000	0.000	0.000	0.000
186	A	185	PRO	0	0.020	0.011	36.806	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	186	ASN	0	-0.010	-0.017	33.959	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	187	THR	0	0.028	0.009	32.186	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	188	ASN	0	0.006	-0.003	32.072	-0.012	-0.012	0.000	0.000	0.000	0.000
190	A	189	ARG	1	0.860	0.915	30.200	0.092	0.092	0.000	0.000	0.000	0.000
191	A	190	TRP	0	-0.021	0.004	25.337	0.001	0.001	0.000	0.000	0.000	0.000
192	A	191	PHE	0	0.041	0.025	27.803	-0.011	-0.011	0.000	0.000	0.000	0.000
193	A	192	LEU	0	-0.008	-0.015	28.171	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	193	THR	0	-0.012	-0.011	25.680	0.002	0.002	0.000	0.000	0.000	0.000
195	A	194	CYS	0	-0.038	-0.015	23.943	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	195	ILE	0	-0.035	-0.021	23.678	-0.013	-0.013	0.000	0.000	0.000	0.000
197	A	196	ASN	0	-0.037	-0.024	25.415	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	197	GLN	0	-0.048	-0.013	20.716	0.010	0.010	0.000	0.000	0.000	0.000
199	A	198	PRO	0	0.006	-0.006	19.344	-0.013	-0.013	0.000	0.000	0.000	0.000
200	A	199	GLN	0	0.055	0.022	15.241	0.023	0.023	0.000	0.000	0.000	0.000
201	A	200	PHE	0	0.022	0.007	18.368	-0.030	-0.030	0.000	0.000	0.000	0.000
202	A	201	ARG	1	0.848	0.897	21.365	0.124	0.124	0.000	0.000	0.000	0.000
203	A	202	ALA	0	-0.028	-0.009	19.248	0.011	0.011	0.000	0.000	0.000	0.000
204	A	203	VAL	0	-0.069	-0.033	18.699	-0.016	-0.016	0.000	0.000	0.000	0.000
205	A	204	LEU	0	-0.049	-0.032	21.778	0.010	0.010	0.000	0.000	0.000	0.000
206	A	205	GLY	0	0.020	0.032	24.970	0.015	0.015	0.000	0.000	0.000	0.000
207	A	206	GLU	-1	-0.835	-0.894	26.973	-0.112	-0.112	0.000	0.000	0.000	0.000
208	A	207	VAL	0	-0.033	-0.016	28.043	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	208	LYS	1	0.831	0.889	31.115	0.088	0.088	0.000	0.000	0.000	0.000
210	A	209	LEU	0	-0.008	-0.009	32.881	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	210	CYS	0	-0.041	0.018	36.060	0.007	0.007	0.000	0.000	0.000	0.000
212	A	211	GLU	-1	-0.790	-0.882	39.189	-0.075	-0.075	0.000	0.000	0.000	0.000
213	A	212	LYS	1	0.833	0.875	42.554	0.068	0.068	0.000	0.000	0.000	0.000
214	A	213	MET	0	-0.021	-0.008	43.134	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	214	ALA	0	-0.039	-0.003	41.885	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ALA)