FMO DATABASE

FMODB ID: 17L1Z

Calculation Name: 3LGE-A-Xray372

Preferred Name: Fructose-bisphosphate aldolase A

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3LGE

Chain ID: A

ChEMBL ID: CHEMBL4695

UniProt ID: P00883

Base Structure: X-ray

Registration Date: 2023-09-19

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	349
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5413931.559675
FMO2-HF: Nuclear repulsion	5280791.241043
FMO2-HF: Total energy	-133140.318631
FMO2-MP2: Total energy	-133529.276293

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:PRO)

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

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.
-0.716	1.283	-0.026	-0.966	-1.007	0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.033 / q_NPA : 0.015

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	SER	0	-0.011	-0.001	3.841	-0.942	1.057	-0.026	-0.966	-1.007	0.001
4	A	4	HIS	0	0.043	0.015	5.895	0.121	0.121	0.000	0.000	0.000	0.000
5	A	5	PRO	0	-0.059	-0.022	9.210	0.108	0.108	0.000	0.000	0.000	0.000
6	A	6	ALA	0	0.073	0.037	11.690	0.027	0.027	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.037	-0.006	13.618	0.020	0.020	0.000	0.000	0.000	0.000
8	A	8	THR	0	0.039	0.019	16.103	-0.027	-0.027	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.004	-0.020	18.319	0.017	0.017	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.892	-0.944	20.258	-0.099	-0.099	0.000	0.000	0.000	0.000
11	A	11	GLN	0	0.088	0.042	19.540	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.927	0.978	14.278	0.146	0.146	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.909	0.948	20.790	0.052	0.052	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.943	-0.960	24.176	-0.024	-0.024	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.021	-0.012	20.791	0.010	0.010	0.000	0.000	0.000	0.000
16	A	16	SER	0	0.045	0.016	22.708	0.011	0.011	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.869	-0.926	24.484	-0.018	-0.018	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.046	-0.021	27.475	0.004	0.004	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.009	-0.002	25.620	0.004	0.004	0.000	0.000	0.000	0.000
20	A	20	HIS	0	0.000	-0.024	24.974	0.006	0.006	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.876	0.951	29.474	0.000	0.000	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.065	-0.020	29.601	0.001	0.001	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.016	-0.017	29.391	0.002	0.002	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.015	0.027	32.641	0.001	0.001	0.000	0.000	0.000	0.000
25	A	25	PRO	0	0.005	-0.018	34.425	0.002	0.002	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.016	0.014	36.872	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.964	1.005	36.589	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.063	0.038	35.912	0.003	0.003	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.075	-0.027	32.270	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.018	0.014	36.915	0.002	0.002	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.056	-0.038	36.948	0.000	0.000	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.022	0.007	38.372	0.000	0.000	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.773	-0.895	35.424	0.039	0.039	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.883	-0.938	38.254	0.033	0.033	0.000	0.000	0.000	0.000
35	A	35	SER	0	0.028	0.006	39.276	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	36	THR	0	0.077	0.012	40.787	0.000	0.000	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.038	0.031	43.442	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.034	-0.020	42.255	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	39	ILE	0	0.027	0.005	44.246	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.047	0.036	46.223	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.943	0.966	45.674	-0.034	-0.034	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.895	0.959	45.160	-0.032	-0.032	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.051	0.044	49.510	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	44	GLN	0	0.037	0.027	52.004	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	SER	0	-0.118	-0.067	52.245	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.040	-0.013	53.496	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	GLY	0	-0.004	0.006	56.165	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.051	-0.028	55.147	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.890	-0.951	55.233	0.017	0.017	0.000	0.000	0.000	0.000
50	A	50	ASN	0	0.017	0.001	48.998	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	THR	0	0.052	0.033	52.542	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.895	-0.967	48.173	0.014	0.014	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.769	-0.858	50.309	0.011	0.011	0.000	0.000	0.000	0.000
54	A	54	ASN	0	-0.015	-0.016	52.862	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.755	0.856	46.472	-0.019	-0.019	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.741	0.844	48.237	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	57	PHE	0	0.035	0.007	49.294	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	TYR	0	-0.013	-0.027	46.819	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.901	0.932	42.662	-0.023	-0.023	0.000	0.000	0.000	0.000
60	A	60	GLN	0	0.042	0.030	47.076	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.054	0.017	49.322	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.014	-0.011	45.147	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.030	-0.017	42.884	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.075	-0.064	46.331	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.019	0.024	48.752	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.790	-0.870	49.756	0.010	0.010	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.850	-0.948	49.009	0.006	0.006	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.722	0.800	48.551	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	69	VAL	0	0.006	-0.001	45.467	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	ASN	0	0.051	0.033	44.132	0.002	0.002	0.000	0.000	0.000	0.000
71	A	71	PRO	0	-0.047	-0.027	42.605	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	CYS	0	-0.043	0.003	41.704	0.001	0.001	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.023	-0.013	39.990	0.003	0.003	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.039	0.031	36.348	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	75	GLY	0	-0.007	-0.005	35.280	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.003	0.001	36.311	0.002	0.002	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.057	-0.013	32.442	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.004	0.004	36.188	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.046	0.007	36.134	0.003	0.003	0.000	0.000	0.000	0.000
80	A	80	HIS	0	0.087	0.065	36.668	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.772	-0.870	38.037	0.017	0.017	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.015	-0.010	41.154	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.004	0.009	35.844	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	TYR	0	-0.076	-0.073	36.976	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	GLN	0	-0.048	-0.012	42.577	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.932	0.959	45.381	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.045	0.023	48.136	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.811	-0.907	50.367	0.008	0.008	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.859	-0.907	51.588	0.003	0.003	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.003	0.004	51.852	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.838	0.902	47.595	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	92	PRO	0	0.008	-0.003	43.777	0.001	0.001	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.050	0.023	43.350	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	PRO	0	0.036	0.011	38.955	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	GLN	0	-0.015	-0.012	40.885	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	VAL	0	-0.013	0.002	43.307	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	97	ILE	0	0.000	0.003	39.066	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.882	0.933	36.145	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.084	-0.036	40.956	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.842	0.946	43.941	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	101	GLY	0	-0.013	-0.007	40.873	0.001	0.001	0.000	0.000	0.000	0.000
102	A	102	GLY	0	-0.019	0.008	38.711	0.001	0.001	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.026	-0.029	32.250	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.002	-0.001	35.342	0.003	0.003	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.051	0.028	32.622	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.018	-0.016	30.939	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.903	0.957	31.269	-0.041	-0.041	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.016	-0.012	27.230	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.844	-0.903	28.897	0.060	0.060	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.885	0.925	30.026	-0.043	-0.043	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.001	0.013	32.304	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	112	VAL	0	-0.009	-0.008	31.486	0.003	0.003	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.001	-0.004	30.174	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	114	PRO	0	-0.005	-0.008	31.758	0.006	0.006	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.023	0.020	27.027	0.002	0.002	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.003	0.002	31.005	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.015	0.007	31.287	0.006	0.006	0.000	0.000	0.000	0.000
118	A	118	THR	0	-0.021	-0.010	30.159	0.003	0.003	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.029	0.009	33.284	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	120	GLY	0	-0.010	-0.019	36.231	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.780	-0.877	30.885	0.115	0.115	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.011	-0.001	30.925	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	123	THR	0	-0.004	-0.005	25.243	0.007	0.007	0.000	0.000	0.000	0.000
124	A	124	THR	0	-0.020	-0.025	27.002	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	125	GLN	0	0.025	0.028	26.733	0.007	0.007	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.013	-0.021	27.988	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	127	LEU	0	0.001	-0.006	21.374	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.915	-0.941	24.906	0.052	0.052	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.013	0.011	26.432	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.052	-0.025	23.566	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	131	SER	0	0.076	0.025	23.107	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.879	-0.941	24.891	0.002	0.002	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.837	0.911	28.373	-0.034	-0.034	0.000	0.000	0.000	0.000
134	A	134	CYS	0	-0.035	-0.012	26.044	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.055	0.037	27.439	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	136	GLN	0	-0.090	-0.046	28.867	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	137	TYR	0	0.011	-0.059	30.574	0.002	0.002	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.841	0.913	28.421	0.009	0.009	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.897	0.954	31.384	0.014	0.014	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.831	-0.862	34.175	0.001	0.001	0.000	0.000	0.000	0.000
141	A	141	GLY	0	-0.033	-0.012	35.098	0.002	0.002	0.000	0.000	0.000	0.000
142	A	142	ALA	0	-0.026	-0.009	32.434	0.001	0.001	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.809	-0.903	30.181	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	144	PHE	0	-0.030	-0.008	28.259	0.001	0.001	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.029	0.012	26.993	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.856	0.927	28.283	-0.047	-0.047	0.000	0.000	0.000	0.000
147	A	147	TRP	0	0.012	0.002	25.667	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.806	0.901	27.616	-0.060	-0.060	0.000	0.000	0.000	0.000
149	A	149	CYS	0	-0.037	0.009	24.867	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	150	VAL	0	-0.009	0.000	28.508	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.011	0.001	26.602	0.005	0.005	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.946	0.966	31.106	-0.083	-0.083	0.000	0.000	0.000	0.000
153	A	153	ILE	0	0.009	0.021	33.555	0.007	0.007	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.033	0.017	35.321	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.964	-0.972	36.357	0.082	0.082	0.000	0.000	0.000	0.000
156	A	156	HIS	0	0.013	0.005	34.392	0.006	0.006	0.000	0.000	0.000	0.000
157	A	157	THR	0	-0.097	-0.040	32.105	0.004	0.004	0.000	0.000	0.000	0.000
158	A	158	PRO	0	-0.022	-0.020	28.520	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	159	SER	0	0.010	-0.019	28.974	0.009	0.009	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.008	-0.013	24.195	0.005	0.005	0.000	0.000	0.000	0.000
161	A	161	LEU	0	0.023	0.014	23.881	0.015	0.015	0.000	0.000	0.000	0.000
162	A	162	ALA	0	0.044	0.030	24.394	0.007	0.007	0.000	0.000	0.000	0.000
163	A	163	ILE	0	0.007	0.016	22.315	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	MET	0	-0.009	0.004	18.913	0.013	0.013	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.853	-0.919	20.188	0.165	0.165	0.000	0.000	0.000	0.000
166	A	166	ASN	0	-0.026	-0.061	22.082	-0.013	-0.013	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.016	0.012	19.254	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	168	ASN	0	0.016	0.009	16.239	0.037	0.037	0.000	0.000	0.000	0.000
169	A	169	VAL	0	-0.001	0.003	18.457	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.020	-0.015	21.240	-0.016	-0.016	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.036	0.021	15.700	-0.016	-0.016	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.950	0.977	16.454	-0.129	-0.129	0.000	0.000	0.000	0.000
173	A	173	TYR	0	-0.018	-0.033	18.412	-0.026	-0.026	0.000	0.000	0.000	0.000
174	A	174	ALA	0	0.021	0.005	18.701	-0.017	-0.017	0.000	0.000	0.000	0.000
175	A	175	SER	0	0.012	0.002	14.993	-0.024	-0.024	0.000	0.000	0.000	0.000
176	A	176	ILE	0	-0.018	-0.012	17.541	-0.022	-0.022	0.000	0.000	0.000	0.000
177	A	177	CYS	0	-0.039	-0.011	20.469	-0.014	-0.014	0.000	0.000	0.000	0.000
178	A	178	GLN	0	-0.004	-0.014	17.753	-0.010	-0.010	0.000	0.000	0.000	0.000
179	A	179	GLN	0	-0.047	-0.020	16.651	-0.023	-0.023	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.077	-0.048	20.373	-0.015	-0.015	0.000	0.000	0.000	0.000
181	A	181	GLY	0	0.055	0.038	23.358	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	ILE	0	-0.070	-0.015	24.560	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	VAL	0	0.022	-0.008	24.096	0.004	0.004	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.055	-0.005	21.219	0.002	0.002	0.000	0.000	0.000	0.000
185	A	185	ILE	0	-0.017	-0.010	24.297	0.004	0.004	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.026	0.014	21.301	0.001	0.001	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.799	-0.923	24.653	0.065	0.065	0.000	0.000	0.000	0.000
188	A	188	PRO	0	-0.007	0.002	24.824	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.826	-0.903	27.246	0.065	0.065	0.000	0.000	0.000	0.000
190	A	190	ILE	0	-0.003	0.006	28.675	0.003	0.003	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.031	-0.016	32.294	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	192	PRO	0	-0.014	-0.005	35.939	0.002	0.002	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.902	-0.950	38.744	0.057	0.057	0.000	0.000	0.000	0.000
194	A	194	GLY	0	0.040	0.015	39.553	0.004	0.004	0.000	0.000	0.000	0.000
195	A	195	ASP	-1	-0.918	-0.960	42.062	0.057	0.057	0.000	0.000	0.000	0.000
196	A	196	HIS	0	-0.005	0.014	37.865	0.000	0.000	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.823	-0.929	39.378	0.067	0.067	0.000	0.000	0.000	0.000
198	A	198	LEU	0	-0.006	-0.006	37.711	0.004	0.004	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.972	0.980	36.139	-0.062	-0.062	0.000	0.000	0.000	0.000
200	A	200	ARG	1	0.938	0.978	34.046	-0.085	-0.085	0.000	0.000	0.000	0.000
201	A	201	CYS	0	0.016	0.026	33.631	0.007	0.007	0.000	0.000	0.000	0.000
202	A	202	GLN	0	-0.030	-0.024	31.100	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	TYR	0	-0.009	-0.003	29.232	0.012	0.012	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.014	0.000	28.775	0.012	0.012	0.000	0.000	0.000	0.000
205	A	205	THR	0	0.022	-0.011	28.008	0.010	0.010	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.868	-0.916	26.031	0.131	0.131	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.909	0.957	24.206	-0.158	-0.158	0.000	0.000	0.000	0.000
208	A	208	VAL	0	0.016	0.012	23.254	0.020	0.020	0.000	0.000	0.000	0.000
209	A	209	LEU	0	0.014	-0.003	22.880	0.013	0.013	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.011	0.004	19.920	0.013	0.013	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.017	-0.002	18.391	0.038	0.038	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.000	-0.006	18.158	0.025	0.025	0.000	0.000	0.000	0.000
213	A	213	TYR	0	0.052	0.010	17.116	0.007	0.007	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.834	0.917	10.948	-0.854	-0.854	0.000	0.000	0.000	0.000
215	A	215	ALA	0	0.036	0.024	13.257	0.070	0.070	0.000	0.000	0.000	0.000
216	A	216	LEU	0	-0.007	-0.019	13.823	0.006	0.006	0.000	0.000	0.000	0.000
217	A	217	SER	0	0.002	0.005	9.724	-0.018	-0.018	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.884	-0.921	9.227	0.887	0.887	0.000	0.000	0.000	0.000
219	A	219	HIS	0	-0.075	-0.045	9.274	-0.034	-0.034	0.000	0.000	0.000	0.000
220	A	220	HIS	0	-0.043	-0.015	6.102	-0.112	-0.112	0.000	0.000	0.000	0.000
221	A	221	ILE	0	-0.048	-0.013	11.031	-0.078	-0.078	0.000	0.000	0.000	0.000
222	A	222	TYR	0	0.017	0.015	14.479	0.008	0.008	0.000	0.000	0.000	0.000
223	A	223	LEU	0	0.033	0.007	15.967	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	224	GLU	-1	-0.821	-0.901	17.779	0.027	0.027	0.000	0.000	0.000	0.000
225	A	225	GLY	0	-0.028	0.001	20.172	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.065	-0.043	19.805	0.008	0.008	0.000	0.000	0.000	0.000
227	A	227	LEU	0	-0.001	0.000	22.808	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	228	LEU	0	-0.002	0.011	23.882	0.009	0.009	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.837	0.936	26.174	-0.062	-0.062	0.000	0.000	0.000	0.000
230	A	230	PRO	0	0.018	0.018	28.427	0.003	0.003	0.000	0.000	0.000	0.000
231	A	231	ASN	0	-0.006	-0.037	30.217	-0.012	-0.012	0.000	0.000	0.000	0.000
232	A	232	MET	0	-0.039	0.003	32.481	0.003	0.003	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.008	-0.003	32.245	0.002	0.002	0.000	0.000	0.000	0.000
234	A	234	THR	0	-0.009	-0.022	34.996	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	235	PRO	0	-0.052	-0.020	38.198	0.004	0.004	0.000	0.000	0.000	0.000
236	A	236	GLY	0	0.023	0.013	40.633	0.000	0.000	0.000	0.000	0.000	0.000
237	A	237	HIS	0	0.002	-0.028	41.365	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	238	ALA	0	-0.047	-0.010	44.372	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	239	CYS	0	-0.058	0.007	43.562	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	240	THR	0	0.019	-0.002	45.688	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	241	GLN	0	-0.035	-0.014	44.358	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	242	LYS	1	0.963	0.989	46.542	-0.037	-0.037	0.000	0.000	0.000	0.000
243	A	243	TYR	0	0.069	0.013	42.410	0.002	0.002	0.000	0.000	0.000	0.000
244	A	244	SER	0	-0.081	-0.049	44.872	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	245	HIS	0	0.056	-0.001	43.212	0.001	0.001	0.000	0.000	0.000	0.000
246	A	246	GLU	-1	-0.893	-0.956	41.496	0.039	0.039	0.000	0.000	0.000	0.000
247	A	247	GLU	-1	-0.874	-0.925	40.378	0.050	0.050	0.000	0.000	0.000	0.000
248	A	248	ILE	0	0.042	0.029	38.436	0.004	0.004	0.000	0.000	0.000	0.000
249	A	249	ALA	0	-0.017	0.013	37.030	0.005	0.005	0.000	0.000	0.000	0.000
250	A	250	MET	0	0.008	0.002	35.694	0.005	0.005	0.000	0.000	0.000	0.000
251	A	251	ALA	0	0.028	0.023	34.522	0.005	0.005	0.000	0.000	0.000	0.000
252	A	252	THR	0	-0.007	-0.027	32.684	0.008	0.008	0.000	0.000	0.000	0.000
253	A	253	VAL	0	0.008	-0.002	31.152	0.006	0.006	0.000	0.000	0.000	0.000
254	A	254	THR	0	-0.067	-0.040	30.015	0.005	0.005	0.000	0.000	0.000	0.000
255	A	255	ALA	0	0.023	0.007	28.630	0.008	0.008	0.000	0.000	0.000	0.000
256	A	256	LEU	0	-0.010	-0.004	26.539	0.012	0.012	0.000	0.000	0.000	0.000
257	A	257	ARG	1	0.901	0.939	25.234	-0.068	-0.068	0.000	0.000	0.000	0.000
258	A	258	ARG	1	0.840	0.929	24.616	-0.103	-0.103	0.000	0.000	0.000	0.000
259	A	259	THR	0	-0.065	-0.026	21.576	0.015	0.015	0.000	0.000	0.000	0.000
260	A	260	VAL	0	0.004	0.016	20.664	0.018	0.018	0.000	0.000	0.000	0.000
261	A	261	PRO	0	0.002	0.001	17.279	-0.013	-0.013	0.000	0.000	0.000	0.000
262	A	262	PRO	0	0.009	-0.022	19.908	-0.010	-0.010	0.000	0.000	0.000	0.000
263	A	263	ALA	0	0.006	0.027	18.396	-0.009	-0.009	0.000	0.000	0.000	0.000
264	A	264	VAL	0	-0.037	-0.006	20.271	-0.008	-0.008	0.000	0.000	0.000	0.000
265	A	265	THR	0	0.040	-0.001	22.106	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	266	GLY	0	-0.010	-0.011	25.170	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	267	VAL	0	-0.039	-0.006	26.975	0.007	0.007	0.000	0.000	0.000	0.000
268	A	268	THR	0	-0.044	-0.041	29.060	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	269	PHE	0	0.019	0.002	31.964	0.004	0.004	0.000	0.000	0.000	0.000
270	A	270	LEU	0	0.025	0.017	32.550	-0.006	-0.006	0.000	0.000	0.000	0.000
271	A	271	SER	0	0.009	-0.011	35.655	0.000	0.000	0.000	0.000	0.000	0.000
272	A	272	GLY	0	0.036	0.029	37.997	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	273	GLY	0	-0.057	-0.038	39.263	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	274	GLN	0	0.035	0.024	39.303	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	275	SER	0	-0.049	-0.015	44.025	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	276	GLU	-1	-0.793	-0.896	45.598	0.027	0.027	0.000	0.000	0.000	0.000
277	A	277	GLU	-1	-0.761	-0.855	45.853	0.027	0.027	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.867	-0.939	44.265	0.041	0.041	0.000	0.000	0.000	0.000
279	A	279	ALA	0	0.018	0.015	41.668	0.002	0.002	0.000	0.000	0.000	0.000
280	A	280	SER	0	0.001	-0.006	41.519	0.001	0.001	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.003	-0.002	43.145	0.000	0.000	0.000	0.000	0.000	0.000
282	A	282	ASN	0	0.034	0.002	40.110	0.000	0.000	0.000	0.000	0.000	0.000
283	A	283	LEU	0	-0.041	-0.001	36.504	0.002	0.002	0.000	0.000	0.000	0.000
284	A	284	ASN	0	0.048	0.024	38.917	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.000	0.001	40.933	0.000	0.000	0.000	0.000	0.000	0.000
286	A	286	ILE	0	-0.013	-0.016	34.597	0.001	0.001	0.000	0.000	0.000	0.000
287	A	287	ASN	0	-0.059	-0.038	36.222	0.001	0.001	0.000	0.000	0.000	0.000
288	A	288	LYS	1	0.948	0.983	37.648	-0.031	-0.031	0.000	0.000	0.000	0.000
289	A	289	CYS	0	-0.009	0.023	35.939	0.000	0.000	0.000	0.000	0.000	0.000
290	A	290	PRO	0	0.007	0.030	36.910	0.000	0.000	0.000	0.000	0.000	0.000
291	A	291	LEU	0	-0.016	-0.021	32.496	0.002	0.002	0.000	0.000	0.000	0.000
292	A	292	LEU	0	0.009	-0.001	28.366	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	293	LYS	1	0.865	0.923	29.708	-0.038	-0.038	0.000	0.000	0.000	0.000
294	A	294	PRO	0	-0.038	-0.009	25.446	-0.006	-0.006	0.000	0.000	0.000	0.000
295	A	295	TRP	0	0.039	0.033	23.636	-0.007	-0.007	0.000	0.000	0.000	0.000
296	A	296	ALA	0	0.014	0.017	27.899	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	297	LEU	0	-0.019	-0.001	30.216	0.006	0.006	0.000	0.000	0.000	0.000
298	A	298	THR	0	0.028	-0.020	32.775	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	299	PHE	0	0.038	0.034	34.725	0.005	0.005	0.000	0.000	0.000	0.000
300	A	300	SER	0	0.016	0.008	33.891	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	301	TYR	0	-0.019	-0.013	35.936	0.004	0.004	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.073	0.042	39.359	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	303	ARG	1	0.910	0.930	41.196	-0.040	-0.040	0.000	0.000	0.000	0.000
304	A	304	ALA	0	0.002	0.006	42.139	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	305	LEU	0	-0.009	-0.001	41.160	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	306	GLN	0	0.005	0.013	42.750	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	307	ALA	0	-0.036	-0.009	47.029	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	308	SER	0	-0.008	-0.036	49.256	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	309	ALA	0	0.011	0.014	49.940	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	310	LEU	0	-0.049	-0.025	49.412	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	311	LYS	1	0.949	0.958	51.968	-0.025	-0.025	0.000	0.000	0.000	0.000
312	A	312	ALA	0	0.013	0.019	55.037	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	313	TRP	0	0.015	0.008	52.270	0.000	0.000	0.000	0.000	0.000	0.000
314	A	314	GLY	0	0.035	0.004	56.084	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	315	GLY	0	0.004	0.003	56.456	0.000	0.000	0.000	0.000	0.000	0.000
316	A	316	LYS	1	0.912	0.970	57.559	-0.014	-0.014	0.000	0.000	0.000	0.000
317	A	317	LYS	1	0.939	0.969	57.448	-0.010	-0.010	0.000	0.000	0.000	0.000
318	A	318	GLU	-1	-0.878	-0.947	59.979	0.011	0.011	0.000	0.000	0.000	0.000
319	A	319	ASN	0	-0.038	-0.006	59.181	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	320	LEU	0	-0.035	-0.005	54.477	0.001	0.001	0.000	0.000	0.000	0.000
321	A	321	LYS	1	0.987	0.977	55.957	-0.009	-0.009	0.000	0.000	0.000	0.000
322	A	322	ALA	0	0.039	0.026	56.938	0.000	0.000	0.000	0.000	0.000	0.000
323	A	323	ALA	0	0.020	0.006	53.966	0.001	0.001	0.000	0.000	0.000	0.000
324	A	324	GLN	0	-0.040	-0.045	51.938	0.000	0.000	0.000	0.000	0.000	0.000
325	A	325	GLU	-1	-0.822	-0.877	52.083	0.013	0.013	0.000	0.000	0.000	0.000
326	A	326	GLU	-1	-0.906	-0.941	52.735	0.019	0.019	0.000	0.000	0.000	0.000
327	A	327	TYR	0	0.016	0.006	43.649	0.001	0.001	0.000	0.000	0.000	0.000
328	A	328	VAL	0	0.021	0.003	48.208	0.001	0.001	0.000	0.000	0.000	0.000
329	A	329	LYS	1	0.874	0.938	48.998	-0.016	-0.016	0.000	0.000	0.000	0.000
330	A	330	ARG	1	0.859	0.940	46.318	-0.025	-0.025	0.000	0.000	0.000	0.000
331	A	331	ALA	0	0.009	0.005	44.476	0.002	0.002	0.000	0.000	0.000	0.000
332	A	332	LEU	0	0.022	-0.011	44.594	0.000	0.000	0.000	0.000	0.000	0.000
333	A	333	ALA	0	-0.014	0.005	46.198	0.000	0.000	0.000	0.000	0.000	0.000
334	A	334	ASN	0	0.024	-0.006	41.379	0.003	0.003	0.000	0.000	0.000	0.000
335	A	335	SER	0	-0.018	-0.005	41.288	0.001	0.001	0.000	0.000	0.000	0.000
336	A	336	LEU	0	0.012	0.002	41.862	0.000	0.000	0.000	0.000	0.000	0.000
337	A	337	ALA	0	-0.007	-0.001	41.873	0.001	0.001	0.000	0.000	0.000	0.000
338	A	338	CYS	0	-0.075	-0.024	36.962	0.001	0.001	0.000	0.000	0.000	0.000
339	A	339	GLN	0	-0.024	-0.021	37.578	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	340	GLY	0	-0.019	0.001	40.051	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	341	LYS	1	0.848	0.922	41.616	-0.018	-0.018	0.000	0.000	0.000	0.000
342	A	342	TYR	0	-0.070	-0.068	44.813	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	343	THR	0	-0.032	-0.021	46.546	0.001	0.001	0.000	0.000	0.000	0.000
344	A	344	PRO	0	-0.016	0.010	48.841	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	359	SER	0	-0.005	-0.015	30.486	0.001	0.001	0.000	0.000	0.000	0.000
346	A	360	ASN	0	0.046	0.003	28.685	-0.005	-0.005	0.000	0.000	0.000	0.000
347	A	361	HIS	0	0.017	0.002	26.909	0.006	0.006	0.000	0.000	0.000	0.000
348	A	362	ALA	0	-0.028	0.005	25.486	0.001	0.001	0.000	0.000	0.000	0.000
349	A	363	TYR	0	-0.030	0.005	21.894	-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:1:PRO)