FMO DATABASE

FMODB ID: R8VN8

Calculation Name: 2V81-A-Xray372

Preferred Name: 2-dehydro-3-deoxy-6-phosphogalactonate aldolase

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2V81

Chain ID: A

ChEMBL ID: CHEMBL4296324

UniProt ID: Q6BF16

Base Structure: X-ray

Registration Date: 2023-09-23

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	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	206
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2166515.83789
FMO2-HF: Nuclear repulsion	2091041.893929
FMO2-HF: Total energy	-75473.943961
FMO2-MP2: Total energy	-75693.837015

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:1:MET)

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

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.
-22.498	-13.426	9.012	-7.929	-10.157	-0.053

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / 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	3	TRP	0	-0.005	-0.023	2.992	-3.181	0.202	0.185	-1.897	-1.672	0.003
4	A	4	GLN	0	-0.002	-0.005	2.821	-1.738	-0.439	0.670	-0.611	-1.358	-0.006
5	A	5	THR	0	-0.045	-0.023	5.982	0.304	0.304	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.932	0.961	9.653	0.316	0.316	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.031	-0.011	12.828	-0.054	-0.054	0.000	0.000	0.000	0.000
8	A	8	PRO	0	0.001	0.027	10.213	0.053	0.053	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.017	-0.025	11.973	0.009	0.009	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.004	0.010	11.223	0.054	0.054	0.000	0.000	0.000	0.000
11	A	11	ALA	0	-0.005	0.004	15.230	0.019	0.019	0.000	0.000	0.000	0.000
12	A	12	ILE	0	-0.037	-0.013	17.483	0.035	0.035	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.009	0.007	20.166	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.917	0.941	23.290	0.052	0.052	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.053	-0.032	25.137	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.017	0.021	24.905	0.001	0.001	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.002	-0.031	28.097	0.011	0.011	0.000	0.000	0.000	0.000
18	A	18	PRO	0	-0.007	-0.024	28.852	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.914	-0.926	29.924	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.786	-0.868	29.827	-0.062	-0.062	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.012	-0.013	25.751	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.045	0.010	25.523	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.023	0.026	26.772	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	24	HIS	0	0.002	0.010	26.285	-0.028	-0.028	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.001	0.000	20.888	-0.021	-0.021	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.039	0.022	22.776	-0.021	-0.021	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.012	0.001	24.927	-0.016	-0.016	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.023	-0.016	20.654	-0.018	-0.018	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.012	-0.007	19.146	-0.031	-0.031	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.949	-0.967	21.323	-0.172	-0.172	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.080	-0.030	23.309	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	32	GLY	0	-0.026	-0.019	20.343	-0.025	-0.025	0.000	0.000	0.000	0.000
33	A	33	PHE	0	-0.080	-0.042	17.358	-0.060	-0.060	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.737	-0.868	13.419	-0.586	-0.586	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.019	0.020	11.969	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.024	-0.010	13.849	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.867	-0.948	15.537	0.018	0.018	0.000	0.000	0.000	0.000
38	A	38	ILE	0	0.070	0.024	17.485	-0.026	-0.026	0.000	0.000	0.000	0.000
39	A	39	PRO	0	-0.049	-0.020	20.659	0.038	0.038	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.039	0.023	20.865	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.077	-0.033	23.743	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	42	SER	0	0.007	-0.004	24.660	-0.020	-0.020	0.000	0.000	0.000	0.000
43	A	43	PRO	0	-0.026	-0.002	27.320	0.015	0.015	0.000	0.000	0.000	0.000
44	A	44	GLN	0	-0.009	-0.022	29.438	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	45	TRP	0	0.085	0.039	22.733	0.004	0.004	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.890	-0.961	24.526	0.107	0.107	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.039	-0.016	26.148	0.002	0.002	0.000	0.000	0.000	0.000
48	A	48	SER	0	0.035	-0.001	25.603	0.003	0.003	0.000	0.000	0.000	0.000
49	A	49	ILE	0	0.015	0.011	19.447	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.028	0.009	21.227	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.003	0.010	22.623	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	52	ILE	0	-0.013	-0.015	19.909	-0.013	-0.013	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.032	-0.008	17.417	-0.021	-0.021	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.914	-0.949	19.657	0.078	0.078	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.087	-0.029	22.354	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	56	TYR	0	-0.060	-0.071	20.060	-0.019	-0.019	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.039	0.025	16.702	-0.030	-0.030	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.906	-0.944	15.694	0.006	0.006	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.807	0.908	16.796	0.132	0.132	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.039	-0.022	14.768	-0.055	-0.055	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.014	0.020	8.722	0.046	0.046	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.001	0.000	12.633	-0.024	-0.024	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.043	-0.011	14.254	0.077	0.077	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.003	0.016	15.408	-0.039	-0.039	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.085	0.055	16.185	0.024	0.024	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.146	-0.091	18.462	0.001	0.001	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.045	0.033	17.243	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.024	-0.018	19.043	0.021	0.021	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.838	0.906	21.647	-0.201	-0.201	0.000	0.000	0.000	0.000
70	A	70	PRO	0	0.044	0.020	19.488	0.007	0.007	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.775	-0.885	20.101	0.302	0.302	0.000	0.000	0.000	0.000
72	A	72	GLN	0	-0.011	-0.013	20.970	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.024	0.018	15.290	-0.020	-0.020	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.773	-0.860	17.852	0.480	0.480	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.052	-0.019	19.979	-0.013	-0.013	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.024	-0.011	17.377	-0.022	-0.022	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.023	0.017	16.314	-0.016	-0.016	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.910	0.963	17.263	-0.247	-0.247	0.000	0.000	0.000	0.000
79	A	79	MET	0	-0.084	-0.030	20.193	-0.025	-0.025	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.059	0.039	16.963	-0.031	-0.031	0.000	0.000	0.000	0.000
81	A	81	CYS	0	-0.068	-0.005	14.324	-0.041	-0.041	0.000	0.000	0.000	0.000
82	A	82	GLN	0	0.036	0.024	10.906	0.026	0.026	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.020	-0.008	9.700	0.101	0.101	0.000	0.000	0.000	0.000
84	A	84	ILE	0	0.005	0.001	11.178	-0.056	-0.056	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.032	0.022	12.232	0.041	0.041	0.000	0.000	0.000	0.000
86	A	86	THR	0	0.004	-0.022	14.540	0.002	0.002	0.000	0.000	0.000	0.000
87	A	87	PRO	0	-0.045	-0.016	16.432	-0.063	-0.063	0.000	0.000	0.000	0.000
88	A	88	ASN	0	0.046	0.024	18.391	-0.035	-0.035	0.000	0.000	0.000	0.000
89	A	89	ILE	0	0.045	0.035	13.874	0.062	0.062	0.000	0.000	0.000	0.000
90	A	90	HIS	0	0.013	0.006	16.726	0.010	0.010	0.000	0.000	0.000	0.000
91	A	91	SER	0	0.066	0.007	15.831	0.079	0.079	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.804	-0.881	15.489	0.771	0.771	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.028	-0.004	15.848	0.045	0.045	0.000	0.000	0.000	0.000
94	A	94	ILE	0	0.010	0.003	10.733	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.920	0.951	11.794	-0.605	-0.605	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.780	0.875	13.087	-0.430	-0.430	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.020	0.007	11.903	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	98	VAL	0	0.027	0.011	7.628	-0.048	-0.048	0.000	0.000	0.000	0.000
99	A	99	GLY	0	-0.025	-0.005	9.445	0.093	0.093	0.000	0.000	0.000	0.000
100	A	100	TYR	0	-0.112	-0.085	12.251	-0.104	-0.104	0.000	0.000	0.000	0.000
101	A	101	GLY	0	-0.015	0.006	8.189	-0.133	-0.133	0.000	0.000	0.000	0.000
102	A	102	MET	0	-0.068	-0.008	7.995	-0.191	-0.191	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.001	0.010	5.564	0.429	0.429	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.012	-0.021	7.042	-0.463	-0.463	0.000	0.000	0.000	0.000
105	A	105	CYS	0	-0.013	-0.007	7.806	0.063	0.063	0.000	0.000	0.000	0.000
106	A	106	PRO	0	-0.022	-0.001	9.712	-0.140	-0.140	0.000	0.000	0.000	0.000
107	A	107	GLY	0	-0.020	-0.010	12.433	-0.127	-0.127	0.000	0.000	0.000	0.000
108	A	108	CYS	0	-0.066	-0.030	13.333	0.051	0.051	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.049	0.016	16.005	-0.074	-0.074	0.000	0.000	0.000	0.000
110	A	110	THR	0	-0.036	-0.020	17.674	-0.026	-0.026	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.085	0.025	15.182	0.003	0.003	0.000	0.000	0.000	0.000
112	A	112	THR	0	0.014	0.005	15.146	0.015	0.015	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.806	-0.884	16.275	0.066	0.066	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.026	0.014	11.532	0.090	0.090	0.000	0.000	0.000	0.000
115	A	115	PHE	0	0.012	-0.009	11.341	0.080	0.080	0.000	0.000	0.000	0.000
116	A	116	THR	0	-0.043	-0.028	12.589	0.153	0.153	0.000	0.000	0.000	0.000
117	A	117	ALA	0	-0.014	-0.009	11.253	0.136	0.136	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.001	-0.007	6.191	0.217	0.217	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.931	-0.947	9.151	1.337	1.337	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.119	-0.051	11.864	0.084	0.084	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.012	0.005	7.938	0.011	0.011	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.061	-0.029	6.754	0.947	0.947	0.000	0.000	0.000	0.000
123	A	123	GLN	0	0.059	0.022	2.834	-2.257	-2.152	3.312	-0.972	-2.444	0.006
124	A	124	ALA	0	-0.022	-0.001	2.942	-4.849	-3.552	0.209	-0.766	-0.740	-0.009
125	A	125	LEU	0	0.010	0.002	5.730	0.585	0.585	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.877	0.939	9.200	-0.168	-0.168	0.000	0.000	0.000	0.000
127	A	127	ILE	0	0.035	0.025	12.435	0.101	0.101	0.000	0.000	0.000	0.000
128	A	128	PHE	0	-0.068	-0.013	15.056	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	129	PRO	0	-0.015	-0.009	18.497	0.032	0.032	0.000	0.000	0.000	0.000
130	A	130	SER	0	0.044	-0.036	17.634	-0.024	-0.024	0.000	0.000	0.000	0.000
131	A	131	SER	0	-0.028	-0.025	19.970	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.042	-0.020	23.491	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	PHE	0	-0.025	0.001	20.200	0.009	0.009	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.039	0.029	22.265	0.002	0.002	0.000	0.000	0.000	0.000
135	A	135	PRO	0	0.031	-0.007	19.143	-0.018	-0.018	0.000	0.000	0.000	0.000
136	A	136	GLN	0	-0.020	-0.020	18.679	-0.039	-0.039	0.000	0.000	0.000	0.000
137	A	137	TYR	0	-0.029	-0.015	18.352	-0.018	-0.018	0.000	0.000	0.000	0.000
138	A	138	ILE	0	0.028	0.004	13.798	-0.013	-0.013	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.992	0.997	14.664	0.502	0.502	0.000	0.000	0.000	0.000
140	A	140	ALA	0	-0.041	-0.016	16.026	-0.031	-0.031	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.001	0.006	13.505	0.012	0.012	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.927	0.956	7.432	2.493	2.493	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.064	-0.012	11.784	-0.103	-0.103	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.058	-0.033	13.607	0.067	0.067	0.000	0.000	0.000	0.000
145	A	145	LEU	0	-0.029	-0.004	8.692	0.095	0.095	0.000	0.000	0.000	0.000
146	A	146	PRO	0	0.036	0.018	5.993	-0.052	-0.052	0.000	0.000	0.000	0.000
147	A	147	SER	0	0.027	-0.001	6.838	-0.401	-0.401	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.941	-0.970	2.075	-12.068	-10.660	3.950	-2.722	-2.637	-0.040
149	A	149	ILE	0	0.012	0.016	2.845	-5.483	-4.102	0.686	-0.923	-1.145	-0.007
150	A	150	ALA	0	0.025	0.017	3.546	1.563	1.762	0.000	-0.038	-0.161	0.000
151	A	151	VAL	0	-0.013	-0.009	5.529	0.879	0.879	0.000	0.000	0.000	0.000
152	A	152	PHE	0	-0.007	-0.006	7.403	0.036	0.036	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.048	0.028	12.012	0.130	0.130	0.000	0.000	0.000	0.000
154	A	154	VAL	0	0.000	0.002	15.126	0.033	0.033	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.036	0.009	17.859	0.035	0.035	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.019	0.029	21.605	-0.015	-0.015	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.023	0.003	18.811	-0.011	-0.011	0.000	0.000	0.000	0.000
158	A	158	THR	0	0.007	-0.030	22.245	0.011	0.011	0.000	0.000	0.000	0.000
159	A	159	PRO	0	0.004	-0.005	23.670	-0.036	-0.036	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.868	-0.923	25.241	-0.272	-0.272	0.000	0.000	0.000	0.000
161	A	161	ASN	0	-0.011	0.004	23.047	-0.035	-0.035	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.031	0.014	18.043	-0.033	-0.033	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.059	0.011	19.646	-0.060	-0.060	0.000	0.000	0.000	0.000
164	A	164	GLN	0	0.027	0.021	20.395	-0.025	-0.025	0.000	0.000	0.000	0.000
165	A	165	TRP	0	-0.040	-0.029	16.773	-0.022	-0.022	0.000	0.000	0.000	0.000
166	A	166	ILE	0	0.003	0.004	15.374	-0.099	-0.099	0.000	0.000	0.000	0.000
167	A	167	ASP	-1	-0.889	-0.936	16.021	-0.629	-0.629	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.138	-0.065	16.947	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	GLY	0	-0.018	-0.011	13.249	-0.015	-0.015	0.000	0.000	0.000	0.000
170	A	170	CYS	0	-0.114	-0.041	11.241	-0.223	-0.223	0.000	0.000	0.000	0.000
171	A	171	ALA	0	-0.015	-0.002	8.140	-0.045	-0.045	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.024	0.002	10.289	0.124	0.124	0.000	0.000	0.000	0.000
173	A	173	ALA	0	-0.011	-0.004	13.140	0.045	0.045	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.006	0.010	15.244	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.033	-0.030	16.367	0.022	0.022	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.056	0.021	20.026	0.029	0.029	0.000	0.000	0.000	0.000
177	A	177	SER	0	0.019	0.005	22.699	0.002	0.002	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.940	-0.960	24.944	-0.197	-0.197	0.000	0.000	0.000	0.000
179	A	179	LEU	0	-0.067	-0.010	21.435	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	180	TYR	0	-0.011	-0.042	25.038	0.011	0.011	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.866	0.944	26.772	0.083	0.083	0.000	0.000	0.000	0.000
182	A	182	ALA	0	0.063	0.016	29.611	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.030	0.022	31.099	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	GLN	0	-0.133	-0.061	28.385	0.002	0.002	0.000	0.000	0.000	0.000
185	A	185	SER	0	0.020	-0.022	32.740	0.001	0.001	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.075	0.024	29.872	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.839	-0.903	30.516	-0.104	-0.104	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.861	0.941	30.906	0.141	0.141	0.000	0.000	0.000	0.000
189	A	189	THR	0	0.041	-0.001	25.926	-0.016	-0.016	0.000	0.000	0.000	0.000
190	A	190	ALA	0	0.026	0.017	26.876	-0.021	-0.021	0.000	0.000	0.000	0.000
191	A	191	GLN	0	-0.033	-0.005	28.056	-0.012	-0.012	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.042	-0.041	26.670	-0.009	-0.009	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.037	0.022	23.310	-0.027	-0.027	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.038	0.013	23.662	-0.033	-0.033	0.000	0.000	0.000	0.000
195	A	195	ALA	0	-0.030	-0.009	25.561	-0.021	-0.021	0.000	0.000	0.000	0.000
196	A	196	PHE	0	0.036	0.003	21.338	-0.019	-0.019	0.000	0.000	0.000	0.000
197	A	197	VAL	0	-0.001	0.013	20.080	-0.052	-0.052	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.800	0.881	21.718	0.257	0.257	0.000	0.000	0.000	0.000
199	A	199	ALA	0	0.025	0.014	23.444	-0.013	-0.013	0.000	0.000	0.000	0.000
200	A	200	TYR	0	0.022	0.005	13.690	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.910	0.948	16.535	0.561	0.561	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.826	-0.895	21.246	-0.327	-0.327	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.019	0.008	19.999	0.001	0.001	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.031	-0.015	16.277	-0.027	-0.027	0.000	0.000	0.000	0.000
205	A	205	GLN	0	-0.108	-0.038	18.804	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.029	0.003	21.078	0.011	0.011	0.000	0.000	0.000	0.000

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