FMO DATABASE

FMODB ID: 72Z3K

Calculation Name: 4GC2-A-Xray372

Preferred Name:

Target Type:

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose

ligand 3-letter code: NAG

PDB ID: 4GC2

Chain ID: A

ChEMBL ID:

UniProt ID: Q8GEJ9

Base Structure: X-ray

Registration Date: 2023-06-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	275
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3518142.633676
FMO2-HF: Nuclear repulsion	3416136.576479
FMO2-HF: Total energy	-102006.057197
FMO2-MP2: Total energy	-102313.57702

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:2:ALA)

Summations of interaction energy for fragment #1(A:2: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.
-0.28	1.473	-0.031	-0.889	-0.833	0.004

Interaction energy analysis for fragmet #1(A:2: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 : -0.018

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	4	ARG	1	0.871	0.947	3.773	0.257	2.010	-0.031	-0.889	-0.833	0.004
4	A	5	THR	0	0.055	0.038	6.537	0.270	0.270	0.000	0.000	0.000	0.000
5	A	6	ARG	1	0.837	0.926	8.684	-0.537	-0.537	0.000	0.000	0.000	0.000
6	A	7	ILE	0	-0.005	0.008	12.409	0.045	0.045	0.000	0.000	0.000	0.000
7	A	8	PRO	0	0.010	-0.005	15.181	-0.015	-0.015	0.000	0.000	0.000	0.000
8	A	9	PHE	0	0.003	0.020	18.862	-0.014	-0.014	0.000	0.000	0.000	0.000
9	A	10	ASN	0	-0.003	-0.014	21.091	0.006	0.006	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.036	0.035	23.878	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	12	VAL	0	-0.004	-0.004	25.844	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	13	GLY	0	-0.003	0.007	28.500	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	14	THR	0	-0.039	-0.020	27.390	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	15	SER	0	0.044	0.026	29.499	0.004	0.004	0.000	0.000	0.000	0.000
15	A	16	VAL	0	-0.004	-0.012	23.448	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	17	LEU	0	-0.010	0.015	20.731	0.007	0.007	0.000	0.000	0.000	0.000
17	A	18	PRO	0	-0.022	-0.022	18.646	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	19	ALA	0	0.064	0.031	15.105	0.022	0.022	0.000	0.000	0.000	0.000
19	A	20	TYR	0	-0.089	-0.060	9.334	-0.060	-0.060	0.000	0.000	0.000	0.000
20	A	21	GLN	0	0.048	0.018	14.039	0.040	0.040	0.000	0.000	0.000	0.000
21	A	22	THR	0	-0.061	-0.036	16.246	0.009	0.009	0.000	0.000	0.000	0.000
22	A	23	LEU	0	0.017	0.031	18.511	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	24	SER	0	-0.014	-0.025	22.238	0.011	0.011	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.032	-0.003	24.092	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	26	GLY	0	-0.013	0.003	27.726	0.001	0.001	0.000	0.000	0.000	0.000
26	A	27	GLN	0	-0.001	0.003	24.014	0.002	0.002	0.000	0.000	0.000	0.000
27	A	28	TYR	0	0.013	-0.017	28.258	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	29	LEU	0	-0.005	0.010	25.489	0.001	0.001	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.014	-0.026	29.597	0.002	0.002	0.000	0.000	0.000	0.000
30	A	31	SER	0	0.000	-0.003	32.277	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	32	PRO	0	0.010	0.007	32.947	0.002	0.002	0.000	0.000	0.000	0.000
32	A	33	ASN	0	-0.025	-0.005	35.348	0.003	0.003	0.000	0.000	0.000	0.000
33	A	34	GLN	0	-0.054	-0.035	36.792	0.003	0.003	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.821	0.902	38.120	-0.012	-0.012	0.000	0.000	0.000	0.000
35	A	36	PHE	0	-0.014	-0.012	35.521	0.002	0.002	0.000	0.000	0.000	0.000
36	A	37	LYS	1	0.920	0.971	33.151	-0.046	-0.046	0.000	0.000	0.000	0.000
37	A	38	LEU	0	-0.010	0.013	26.911	0.000	0.000	0.000	0.000	0.000	0.000
38	A	39	LEU	0	-0.009	-0.021	30.041	0.003	0.003	0.000	0.000	0.000	0.000
39	A	40	LEU	0	0.019	0.022	24.867	0.000	0.000	0.000	0.000	0.000	0.000
40	A	41	GLN	0	-0.023	-0.028	28.917	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	42	GLY	0	0.047	0.012	30.288	0.008	0.008	0.000	0.000	0.000	0.000
42	A	43	ASP	-1	-0.803	-0.881	31.452	0.084	0.084	0.000	0.000	0.000	0.000
43	A	44	GLY	0	0.011	0.009	28.881	0.001	0.001	0.000	0.000	0.000	0.000
44	A	45	ASN	0	-0.088	-0.050	29.272	0.002	0.002	0.000	0.000	0.000	0.000
45	A	46	LEU	0	-0.015	0.000	25.962	0.001	0.001	0.000	0.000	0.000	0.000
46	A	47	VAL	0	0.007	-0.001	29.711	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	48	ILE	0	0.009	0.016	31.310	0.001	0.001	0.000	0.000	0.000	0.000
48	A	49	GLN	0	-0.013	-0.013	34.236	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	50	ASP	-1	-0.773	-0.857	37.484	0.018	0.018	0.000	0.000	0.000	0.000
50	A	51	ASN	0	-0.004	-0.014	40.183	0.000	0.000	0.000	0.000	0.000	0.000
51	A	52	GLY	0	-0.007	0.005	40.434	0.000	0.000	0.000	0.000	0.000	0.000
52	A	53	ALA	0	0.008	0.010	41.442	0.002	0.002	0.000	0.000	0.000	0.000
53	A	54	THR	0	-0.024	-0.015	37.243	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	55	VAL	0	0.005	0.008	37.890	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	56	TRP	0	-0.037	-0.041	29.081	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	57	VAL	0	0.019	0.004	33.258	0.003	0.003	0.000	0.000	0.000	0.000
57	A	58	ALA	0	0.006	0.024	28.444	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	59	ASN	0	-0.007	-0.027	30.600	0.006	0.006	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.882	-0.952	30.221	0.062	0.062	0.000	0.000	0.000	0.000
60	A	61	GLN	0	-0.045	-0.007	31.570	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	62	GLN	0	-0.038	0.001	30.025	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	63	PRO	0	0.023	0.012	30.808	0.001	0.001	0.000	0.000	0.000	0.000
63	A	64	PHE	0	-0.009	-0.006	27.906	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	65	SER	0	0.017	0.009	26.009	0.002	0.002	0.000	0.000	0.000	0.000
65	A	66	SER	0	0.034	0.006	23.730	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	67	THR	0	-0.014	-0.024	25.016	0.011	0.011	0.000	0.000	0.000	0.000
67	A	68	ILE	0	-0.002	0.011	19.602	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	69	PRO	0	0.000	-0.012	23.824	0.010	0.010	0.000	0.000	0.000	0.000
69	A	70	LEU	0	0.004	0.024	20.101	0.022	0.022	0.000	0.000	0.000	0.000
70	A	71	ARG	1	0.940	0.945	22.147	-0.167	-0.167	0.000	0.000	0.000	0.000
71	A	72	ASN	0	0.036	0.015	17.621	-0.028	-0.028	0.000	0.000	0.000	0.000
72	A	73	LYS	1	0.983	0.990	21.239	-0.173	-0.173	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.938	0.959	20.016	-0.270	-0.270	0.000	0.000	0.000	0.000
74	A	75	ALA	0	-0.020	0.012	19.501	0.016	0.016	0.000	0.000	0.000	0.000
75	A	76	PRO	0	0.002	0.010	19.035	-0.029	-0.029	0.000	0.000	0.000	0.000
76	A	77	LEU	0	-0.012	0.004	21.526	0.007	0.007	0.000	0.000	0.000	0.000
77	A	78	ALA	0	-0.036	-0.015	19.641	0.003	0.003	0.000	0.000	0.000	0.000
78	A	79	PHE	0	0.031	0.012	21.499	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	80	TYR	0	-0.084	-0.073	15.471	0.021	0.021	0.000	0.000	0.000	0.000
80	A	81	VAL	0	0.063	0.034	17.715	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	82	GLN	0	-0.025	-0.015	12.719	0.074	0.074	0.000	0.000	0.000	0.000
82	A	83	TYR	0	0.033	0.008	14.774	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	84	GLY	0	0.059	0.045	16.768	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	85	ALA	0	-0.015	-0.017	18.141	0.015	0.015	0.000	0.000	0.000	0.000
85	A	86	PHE	0	-0.020	-0.017	16.133	0.005	0.005	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.008	-0.004	20.199	0.006	0.006	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.822	-0.884	18.433	0.285	0.285	0.000	0.000	0.000	0.000
88	A	89	ASP	-1	-0.681	-0.817	22.011	0.116	0.116	0.000	0.000	0.000	0.000
89	A	90	TYR	0	0.051	0.010	24.151	-0.017	-0.017	0.000	0.000	0.000	0.000
90	A	91	SER	0	-0.094	-0.063	26.021	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	92	ARG	1	0.898	0.914	28.739	-0.102	-0.102	0.000	0.000	0.000	0.000
92	A	93	ARG	1	0.784	0.904	26.344	-0.150	-0.150	0.000	0.000	0.000	0.000
93	A	94	ARG	1	0.867	0.937	25.512	-0.098	-0.098	0.000	0.000	0.000	0.000
94	A	95	VAL	0	-0.007	-0.007	19.503	0.014	0.014	0.000	0.000	0.000	0.000
95	A	96	TRP	0	-0.039	-0.008	22.847	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	97	LEU	0	0.027	0.002	19.418	0.017	0.017	0.000	0.000	0.000	0.000
97	A	98	THR	0	0.005	0.013	22.047	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	99	ASP	-1	-0.837	-0.902	21.880	0.026	0.026	0.000	0.000	0.000	0.000
99	A	100	ASN	0	-0.040	-0.031	20.321	0.010	0.010	0.000	0.000	0.000	0.000
100	A	101	SER	0	0.051	0.025	23.010	0.000	0.000	0.000	0.000	0.000	0.000
101	A	102	THR	0	-0.023	-0.014	21.689	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	103	PHE	0	-0.019	0.017	15.957	0.000	0.000	0.000	0.000	0.000	0.000
103	A	104	THR	0	-0.042	-0.049	19.361	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	105	SER	0	0.026	-0.003	15.956	-0.037	-0.037	0.000	0.000	0.000	0.000
105	A	106	ASN	0	0.067	0.026	10.656	0.108	0.108	0.000	0.000	0.000	0.000
106	A	107	ASP	-1	-0.834	-0.897	12.658	-0.350	-0.350	0.000	0.000	0.000	0.000
107	A	108	GLN	0	0.028	0.015	13.997	0.029	0.029	0.000	0.000	0.000	0.000
108	A	109	TRP	0	-0.005	0.007	11.786	0.014	0.014	0.000	0.000	0.000	0.000
109	A	110	ASN	0	-0.072	-0.041	10.583	0.066	0.066	0.000	0.000	0.000	0.000
110	A	111	ARG	1	0.825	0.879	13.812	0.237	0.237	0.000	0.000	0.000	0.000
111	A	112	THR	0	-0.038	-0.017	17.139	0.020	0.020	0.000	0.000	0.000	0.000
112	A	113	HIS	0	-0.040	-0.009	18.342	0.022	0.022	0.000	0.000	0.000	0.000
113	A	114	LEU	0	0.014	0.007	20.942	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	115	VAL	0	0.020	0.007	23.824	0.004	0.004	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.037	-0.012	27.334	0.001	0.001	0.000	0.000	0.000	0.000
116	A	117	GLN	0	0.016	-0.007	30.352	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	118	ASP	-1	-0.716	-0.856	33.207	0.009	0.009	0.000	0.000	0.000	0.000
118	A	119	ASP	-1	-0.848	-0.918	35.633	0.001	0.001	0.000	0.000	0.000	0.000
119	A	120	GLY	0	0.047	0.023	35.794	0.001	0.001	0.000	0.000	0.000	0.000
120	A	121	ASN	0	-0.021	-0.009	32.608	0.008	0.008	0.000	0.000	0.000	0.000
121	A	122	ILE	0	-0.019	-0.003	27.585	0.001	0.001	0.000	0.000	0.000	0.000
122	A	123	VAL	0	-0.023	-0.022	27.528	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	124	LEU	0	-0.012	0.015	21.376	0.003	0.003	0.000	0.000	0.000	0.000
124	A	125	VAL	0	-0.003	-0.010	23.482	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	126	ASP	-1	-0.799	-0.863	20.259	-0.153	-0.153	0.000	0.000	0.000	0.000
126	A	127	SER	0	-0.035	-0.057	21.255	0.001	0.001	0.000	0.000	0.000	0.000
127	A	128	LEU	0	0.038	0.020	19.646	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	129	ALA	0	-0.003	-0.004	22.331	0.008	0.008	0.000	0.000	0.000	0.000
129	A	130	LEU	0	-0.051	-0.017	23.724	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	131	TRP	0	0.045	0.020	25.661	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	132	ASN	0	0.025	-0.001	26.207	0.006	0.006	0.000	0.000	0.000	0.000
132	A	133	GLY	0	0.022	0.026	28.585	0.000	0.000	0.000	0.000	0.000	0.000
133	A	134	THR	0	-0.013	-0.013	30.936	0.003	0.003	0.000	0.000	0.000	0.000
134	A	135	PRO	0	0.008	0.003	26.867	0.003	0.003	0.000	0.000	0.000	0.000
135	A	136	ALA	0	-0.020	-0.005	27.601	0.003	0.003	0.000	0.000	0.000	0.000
136	A	137	ILE	0	-0.040	-0.014	29.944	0.006	0.006	0.000	0.000	0.000	0.000
137	A	138	PRO	0	-0.001	0.003	28.197	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	139	LEU	0	0.017	0.011	25.070	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	140	VAL	0	-0.045	-0.037	28.329	0.005	0.005	0.000	0.000	0.000	0.000
140	A	141	PRO	0	0.003	0.021	27.068	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	142	GLY	0	0.038	0.008	30.379	0.006	0.006	0.000	0.000	0.000	0.000
142	A	143	ALA	0	0.011	0.009	32.824	0.003	0.003	0.000	0.000	0.000	0.000
143	A	144	ILE	0	-0.041	-0.052	35.982	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	145	ASP	-1	-0.933	-0.963	38.886	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	146	SER	0	-0.030	-0.017	35.914	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	147	LEU	0	-0.016	0.007	38.017	0.000	0.000	0.000	0.000	0.000	0.000
147	A	148	LEU	0	-0.031	-0.028	34.145	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	149	LEU	0	-0.033	-0.013	37.202	0.001	0.001	0.000	0.000	0.000	0.000
149	A	150	ALA	0	0.043	0.014	36.821	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	151	PRO	0	-0.006	0.013	35.029	0.002	0.002	0.000	0.000	0.000	0.000
151	A	152	GLY	0	-0.053	-0.024	37.789	0.001	0.001	0.000	0.000	0.000	0.000
152	A	153	SER	0	-0.031	-0.017	40.813	0.004	0.004	0.000	0.000	0.000	0.000
153	A	154	GLU	-1	-0.825	-0.897	42.218	-0.034	-0.034	0.000	0.000	0.000	0.000
154	A	155	LEU	0	-0.051	-0.032	41.008	0.002	0.002	0.000	0.000	0.000	0.000
155	A	156	VAL	0	0.021	-0.002	45.147	0.000	0.000	0.000	0.000	0.000	0.000
156	A	157	GLN	0	-0.005	-0.012	48.948	0.001	0.001	0.000	0.000	0.000	0.000
157	A	158	GLY	0	-0.049	-0.023	49.665	0.001	0.001	0.000	0.000	0.000	0.000
158	A	159	VAL	0	-0.027	-0.008	48.512	0.002	0.002	0.000	0.000	0.000	0.000
159	A	160	VAL	0	-0.039	-0.021	47.514	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	161	TYR	0	-0.003	0.008	43.671	0.001	0.001	0.000	0.000	0.000	0.000
161	A	162	GLY	0	0.021	0.008	43.954	0.000	0.000	0.000	0.000	0.000	0.000
162	A	163	ALA	0	0.034	0.011	39.909	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	164	GLY	0	0.047	0.018	41.945	0.001	0.001	0.000	0.000	0.000	0.000
164	A	165	ALA	0	-0.030	-0.015	43.485	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	166	SER	0	-0.030	-0.004	40.536	0.000	0.000	0.000	0.000	0.000	0.000
166	A	167	LYS	1	0.895	0.941	42.503	0.010	0.010	0.000	0.000	0.000	0.000
167	A	168	LEU	0	0.009	0.023	39.212	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	169	VAL	0	0.000	-0.011	42.584	0.001	0.001	0.000	0.000	0.000	0.000
169	A	170	PHE	0	0.019	0.030	44.891	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	171	GLN	0	0.025	0.011	46.279	0.002	0.002	0.000	0.000	0.000	0.000
171	A	172	GLY	0	0.076	0.039	49.086	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	173	ASP	-1	-0.847	-0.925	49.049	-0.019	-0.019	0.000	0.000	0.000	0.000
173	A	174	GLY	0	0.018	0.004	48.681	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	175	ASN	0	-0.001	-0.005	43.551	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	176	LEU	0	-0.015	0.009	39.991	0.001	0.001	0.000	0.000	0.000	0.000
176	A	177	VAL	0	-0.021	-0.017	41.503	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	178	ALA	0	0.032	0.019	38.478	0.000	0.000	0.000	0.000	0.000	0.000
178	A	179	TYR	0	-0.066	-0.061	40.552	0.001	0.001	0.000	0.000	0.000	0.000
179	A	180	GLY	0	0.079	0.025	40.289	0.000	0.000	0.000	0.000	0.000	0.000
180	A	181	PRO	0	0.011	0.002	39.913	0.000	0.000	0.000	0.000	0.000	0.000
181	A	182	ASN	0	-0.020	-0.012	42.593	0.000	0.000	0.000	0.000	0.000	0.000
182	A	183	GLY	0	0.011	0.008	44.689	0.000	0.000	0.000	0.000	0.000	0.000
183	A	184	ALA	0	-0.016	0.002	42.583	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	185	ALA	0	-0.011	-0.007	41.823	0.000	0.000	0.000	0.000	0.000	0.000
185	A	186	THR	0	-0.044	-0.031	36.514	0.001	0.001	0.000	0.000	0.000	0.000
186	A	187	TRP	0	0.034	-0.002	34.893	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	188	ASN	0	-0.010	-0.003	37.679	0.002	0.002	0.000	0.000	0.000	0.000
188	A	189	ALA	0	0.017	0.024	38.506	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	190	GLY	0	0.015	0.033	39.577	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	191	THR	0	-0.018	-0.030	41.815	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	192	GLN	0	0.033	0.028	44.381	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	193	GLY	0	-0.006	-0.009	47.730	0.000	0.000	0.000	0.000	0.000	0.000
193	A	194	LYS	1	0.820	0.903	44.886	0.026	0.026	0.000	0.000	0.000	0.000
194	A	195	GLY	0	0.005	0.009	48.939	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	196	ALA	0	-0.022	-0.012	46.768	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	197	VAL	0	-0.020	-0.017	48.391	0.001	0.001	0.000	0.000	0.000	0.000
197	A	198	ARG	1	0.831	0.892	45.098	0.036	0.036	0.000	0.000	0.000	0.000
198	A	199	ALA	0	0.022	0.028	42.910	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	200	VAL	0	-0.001	0.001	41.520	0.001	0.001	0.000	0.000	0.000	0.000
200	A	201	PHE	0	0.029	0.025	33.509	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	202	GLN	0	0.031	0.017	37.723	0.004	0.004	0.000	0.000	0.000	0.000
202	A	203	GLY	0	0.068	0.025	37.286	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	204	ASP	-1	-0.839	-0.932	34.749	-0.068	-0.068	0.000	0.000	0.000	0.000
204	A	205	GLY	0	0.041	0.026	32.769	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	206	ASN	0	-0.032	0.005	32.842	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	207	LEU	0	0.008	0.007	34.592	0.004	0.004	0.000	0.000	0.000	0.000
207	A	208	VAL	0	-0.016	-0.014	36.602	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	209	VAL	0	-0.010	-0.002	39.251	0.003	0.003	0.000	0.000	0.000	0.000
209	A	210	TYR	0	-0.029	-0.039	41.347	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	211	GLY	0	0.055	0.013	44.890	0.002	0.002	0.000	0.000	0.000	0.000
211	A	212	ALA	0	-0.004	-0.010	47.951	0.000	0.000	0.000	0.000	0.000	0.000
212	A	213	GLY	0	0.003	-0.004	49.733	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	214	ASN	0	-0.047	-0.020	46.222	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	215	ALA	0	0.037	0.039	45.392	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	216	VAL	0	0.018	0.003	38.943	0.001	0.001	0.000	0.000	0.000	0.000
216	A	217	LEU	0	-0.042	-0.009	42.142	0.000	0.000	0.000	0.000	0.000	0.000
217	A	218	TRP	0	0.021	0.005	34.374	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	219	HIS	0	0.036	0.015	33.437	0.000	0.000	0.000	0.000	0.000	0.000
219	A	220	SER	0	0.018	0.019	31.879	0.000	0.000	0.000	0.000	0.000	0.000
220	A	221	HIS	0	-0.065	-0.034	29.849	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	222	THR	0	0.013	-0.006	28.344	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	223	GLY	0	0.017	0.030	30.118	0.000	0.000	0.000	0.000	0.000	0.000
223	A	224	GLY	0	-0.040	-0.018	30.096	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	225	HIS	1	0.808	0.893	25.264	0.100	0.100	0.000	0.000	0.000	0.000
225	A	226	ALA	0	0.057	0.023	30.101	0.005	0.005	0.000	0.000	0.000	0.000
226	A	227	SER	0	-0.072	-0.039	28.792	0.004	0.004	0.000	0.000	0.000	0.000
227	A	228	ALA	0	-0.016	-0.001	29.817	0.002	0.002	0.000	0.000	0.000	0.000
228	A	229	VAL	0	-0.031	-0.021	30.908	0.005	0.005	0.000	0.000	0.000	0.000
229	A	230	LEU	0	-0.001	0.008	31.997	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	231	ARG	1	0.835	0.899	28.474	0.034	0.034	0.000	0.000	0.000	0.000
231	A	232	LEU	0	0.010	0.012	34.268	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	233	GLN	0	-0.003	-0.001	31.405	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	234	ALA	0	0.099	0.054	36.315	0.000	0.000	0.000	0.000	0.000	0.000
234	A	235	ASN	0	-0.043	-0.023	32.664	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	236	GLY	0	0.058	0.018	36.973	0.001	0.001	0.000	0.000	0.000	0.000
236	A	237	SER	0	-0.054	-0.001	31.314	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	238	ILE	0	0.023	0.011	33.346	0.000	0.000	0.000	0.000	0.000	0.000
238	A	239	ALA	0	-0.003	-0.005	29.050	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	240	ILE	0	-0.014	0.005	29.668	0.002	0.002	0.000	0.000	0.000	0.000
240	A	241	LEU	0	-0.034	-0.018	26.113	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	242	ASP	-1	-0.795	-0.894	25.128	-0.094	-0.094	0.000	0.000	0.000	0.000
242	A	243	GLU	-1	-0.843	-0.905	24.929	-0.052	-0.052	0.000	0.000	0.000	0.000
243	A	244	LYS	1	0.909	0.968	22.164	0.131	0.131	0.000	0.000	0.000	0.000
244	A	245	PRO	0	0.014	0.016	25.094	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	246	VAL	0	-0.041	-0.029	21.442	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	247	TRP	0	0.001	-0.015	24.448	0.007	0.007	0.000	0.000	0.000	0.000
247	A	248	ALA	0	-0.024	-0.009	26.361	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	249	ARG	1	0.879	0.968	29.376	-0.022	-0.022	0.000	0.000	0.000	0.000
249	A	250	PHE	0	0.002	0.003	31.371	0.001	0.001	0.000	0.000	0.000	0.000
250	A	251	GLY	0	0.007	0.005	33.759	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	252	PHE	0	-0.006	-0.005	26.807	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	253	GLN	0	0.016	0.002	31.784	0.002	0.002	0.000	0.000	0.000	0.000
253	A	254	PRO	0	0.007	0.007	27.726	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	255	THR	0	-0.013	-0.011	29.390	-0.006	-0.006	0.000	0.000	0.000	0.000
255	A	256	TYR	0	-0.058	-0.011	31.933	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	257	ARG	1	0.927	0.950	32.111	0.037	0.037	0.000	0.000	0.000	0.000
257	A	258	HIS	0	0.009	0.001	29.116	0.009	0.009	0.000	0.000	0.000	0.000
258	A	259	ILE	0	0.001	-0.006	33.060	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	260	ARG	1	0.866	0.934	30.324	0.043	0.043	0.000	0.000	0.000	0.000
260	A	261	LYS	1	0.847	0.922	36.262	0.007	0.007	0.000	0.000	0.000	0.000
261	A	262	ILE	0	0.009	0.002	39.386	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	263	ASN	0	-0.040	-0.030	42.391	0.004	0.004	0.000	0.000	0.000	0.000
263	A	264	PRO	0	0.028	-0.001	45.222	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	265	ASP	-1	-0.820	-0.894	47.284	-0.016	-0.016	0.000	0.000	0.000	0.000
265	A	266	GLN	0	-0.029	-0.021	45.800	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	267	LYS	1	0.872	0.938	43.175	0.014	0.014	0.000	0.000	0.000	0.000
267	A	268	PRO	0	0.012	0.021	37.967	0.002	0.002	0.000	0.000	0.000	0.000
268	A	269	ILE	0	0.049	0.024	38.382	0.001	0.001	0.000	0.000	0.000	0.000
269	A	270	ASP	-1	-0.794	-0.877	32.373	-0.029	-0.029	0.000	0.000	0.000	0.000
270	A	271	ILE	0	-0.067	-0.046	34.008	0.003	0.003	0.000	0.000	0.000	0.000
271	A	272	TRP	0	0.020	0.005	29.425	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	273	THR	0	-0.007	-0.019	33.638	0.007	0.007	0.000	0.000	0.000	0.000
273	A	274	TRP	0	0.021	0.011	29.976	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	275	HIS	0	-0.011	0.000	35.718	0.004	0.004	0.000	0.000	0.000	0.000
275	A	276	PHE	0	0.057	0.054	36.942	-0.007	-0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)