FMO DATABASE

FMODB ID: Z68YN

Calculation Name: 4KPQ-A-Xray372

Preferred Name:

Target Type:

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

ligand 3-letter code: NAG

PDB ID: 4KPQ

Chain ID: A

ChEMBL ID:

UniProt ID: P13103

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	320
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4387696.995419
FMO2-HF: Nuclear repulsion	4259694.148845
FMO2-HF: Total energy	-128002.846574
FMO2-MP2: Total energy	-128374.514062

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:4:ILE)

Summations of interaction energy for fragment #1(A:4:ILE)

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.
-7.244	-2.267	0.214	-2.61	-2.579	-0.002

Interaction energy analysis for fragmet #1(A:4:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / q_NPA : -0.002

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	6	ASP	-1	-0.873	-0.913	2.942	-7.758	-3.217	0.189	-2.536	-2.193	-0.002
4	A	7	ARG	1	0.905	0.937	3.252	0.338	0.774	0.025	-0.074	-0.386	0.000
5	A	8	ILE	0	0.031	0.018	6.958	-0.017	-0.017	0.000	0.000	0.000	0.000
6	A	9	CYS	0	-0.065	-0.043	9.298	0.122	0.122	0.000	0.000	0.000	0.000
7	A	10	VAL	0	0.041	0.028	11.765	-0.024	-0.024	0.000	0.000	0.000	0.000
8	A	11	GLY	0	0.001	-0.004	15.480	0.034	0.034	0.000	0.000	0.000	0.000
9	A	12	TYR	0	-0.042	-0.014	17.136	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	13	LEU	0	-0.005	-0.001	19.984	0.001	0.001	0.000	0.000	0.000	0.000
11	A	14	SER	0	0.042	0.019	21.149	0.014	0.014	0.000	0.000	0.000	0.000
12	A	15	THR	0	-0.045	-0.027	23.162	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	16	ASN	0	0.013	0.007	25.704	0.012	0.012	0.000	0.000	0.000	0.000
14	A	17	SER	0	0.016	0.013	27.915	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	18	SER	0	-0.009	-0.005	30.809	0.004	0.004	0.000	0.000	0.000	0.000
16	A	19	GLU	-1	-0.902	-0.962	33.345	-0.022	-0.022	0.000	0.000	0.000	0.000
17	A	20	ARG	1	0.899	0.947	32.941	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	21	VAL	0	0.004	0.005	35.010	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	22	ASP	-1	-0.848	-0.900	36.877	0.012	0.012	0.000	0.000	0.000	0.000
20	A	23	THR	0	-0.067	-0.044	35.294	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	24	LEU	0	0.011	-0.009	38.630	0.001	0.001	0.000	0.000	0.000	0.000
22	A	25	LEU	0	-0.023	-0.015	36.220	0.002	0.002	0.000	0.000	0.000	0.000
23	A	26	GLU	-1	-0.900	-0.940	32.948	0.032	0.032	0.000	0.000	0.000	0.000
24	A	27	ASN	0	0.031	0.016	37.275	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	28	GLY	0	-0.010	-0.012	36.649	0.003	0.003	0.000	0.000	0.000	0.000
26	A	29	VAL	0	-0.007	-0.010	31.463	0.004	0.004	0.000	0.000	0.000	0.000
27	A	30	PRO	0	-0.001	-0.004	29.343	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	31	VAL	0	0.001	0.012	30.156	0.000	0.000	0.000	0.000	0.000	0.000
29	A	32	THR	0	-0.027	-0.018	26.512	0.001	0.001	0.000	0.000	0.000	0.000
30	A	33	SER	0	0.057	0.032	29.718	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	34	SER	0	-0.034	0.000	33.134	0.003	0.003	0.000	0.000	0.000	0.000
32	A	35	ILE	0	0.020	0.017	36.646	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	36	ASP	-1	-0.891	-0.948	40.261	-0.014	-0.014	0.000	0.000	0.000	0.000
34	A	37	LEU	0	0.005	-0.009	43.681	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	38	ILE	0	-0.081	-0.025	46.220	0.000	0.000	0.000	0.000	0.000	0.000
36	A	39	GLU	-1	-0.810	-0.912	48.888	-0.019	-0.019	0.000	0.000	0.000	0.000
37	A	40	THR	0	-0.009	-0.026	49.747	0.001	0.001	0.000	0.000	0.000	0.000
38	A	41	ASN	0	-0.052	-0.020	49.678	0.002	0.002	0.000	0.000	0.000	0.000
39	A	42	HIS	0	0.021	0.002	53.440	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	43	THR	0	-0.012	-0.014	56.996	0.001	0.001	0.000	0.000	0.000	0.000
41	A	44	GLY	0	0.031	0.027	59.435	0.000	0.000	0.000	0.000	0.000	0.000
42	A	45	THR	0	-0.102	-0.060	61.738	0.000	0.000	0.000	0.000	0.000	0.000
43	A	46	TYR	0	0.022	-0.020	64.445	0.000	0.000	0.000	0.000	0.000	0.000
44	A	47	CYS	0	-0.094	-0.013	61.394	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	48	SER	0	0.043	0.031	65.837	0.001	0.001	0.000	0.000	0.000	0.000
46	A	49	LEU	0	-0.028	-0.020	63.946	0.000	0.000	0.000	0.000	0.000	0.000
47	A	50	ASN	0	-0.013	-0.026	62.443	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	51	GLY	0	-0.007	0.000	64.763	0.000	0.000	0.000	0.000	0.000	0.000
49	A	52	VAL	0	0.037	0.033	66.984	0.000	0.000	0.000	0.000	0.000	0.000
50	A	53	SER	0	0.009	0.013	69.538	0.000	0.000	0.000	0.000	0.000	0.000
51	A	54	PRO	0	-0.038	-0.006	69.898	0.000	0.000	0.000	0.000	0.000	0.000
52	A	55	VAL	0	0.034	0.001	72.743	0.000	0.000	0.000	0.000	0.000	0.000
53	A	56	HIS	0	0.013	0.007	74.164	0.000	0.000	0.000	0.000	0.000	0.000
54	A	57	LEU	0	-0.012	-0.007	76.785	0.000	0.000	0.000	0.000	0.000	0.000
55	A	58	GLY	0	-0.033	-0.018	79.074	0.000	0.000	0.000	0.000	0.000	0.000
56	A	59	ASP	-1	-0.885	-0.938	80.434	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	60	CYS	0	-0.143	-0.050	82.916	0.000	0.000	0.000	0.000	0.000	0.000
58	A	61	SER	0	0.069	0.038	82.401	0.000	0.000	0.000	0.000	0.000	0.000
59	A	62	PHE	0	0.029	-0.011	81.181	0.000	0.000	0.000	0.000	0.000	0.000
60	A	63	GLU	-1	-0.801	-0.900	83.134	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	64	GLY	0	0.038	0.016	86.694	0.000	0.000	0.000	0.000	0.000	0.000
62	A	65	TRP	0	-0.006	0.002	81.578	0.000	0.000	0.000	0.000	0.000	0.000
63	A	66	ILE	0	-0.030	-0.005	84.240	0.000	0.000	0.000	0.000	0.000	0.000
64	A	67	VAL	0	0.003	0.022	86.925	0.000	0.000	0.000	0.000	0.000	0.000
65	A	68	GLY	0	0.008	0.006	89.504	0.000	0.000	0.000	0.000	0.000	0.000
66	A	69	ASN	0	0.040	-0.021	89.687	0.000	0.000	0.000	0.000	0.000	0.000
67	A	70	PRO	0	-0.052	-0.009	90.538	0.000	0.000	0.000	0.000	0.000	0.000
68	A	71	ALA	0	0.039	0.024	90.349	0.000	0.000	0.000	0.000	0.000	0.000
69	A	73	THR	0	0.025	0.020	82.824	0.000	0.000	0.000	0.000	0.000	0.000
70	A	74	SER	0	-0.006	-0.016	85.850	0.000	0.000	0.000	0.000	0.000	0.000
71	A	75	ASN	0	0.044	0.017	84.158	0.000	0.000	0.000	0.000	0.000	0.000
72	A	76	PHE	0	-0.050	-0.043	85.093	0.000	0.000	0.000	0.000	0.000	0.000
73	A	77	GLY	0	0.017	0.008	84.279	0.000	0.000	0.000	0.000	0.000	0.000
74	A	78	ILE	0	-0.053	-0.004	79.303	0.000	0.000	0.000	0.000	0.000	0.000
75	A	79	ARG	1	0.987	0.985	78.982	0.013	0.013	0.000	0.000	0.000	0.000
76	A	80	GLU	-1	-0.914	-0.946	73.760	-0.016	-0.016	0.000	0.000	0.000	0.000
77	A	81	TRP	0	-0.022	-0.021	74.517	0.000	0.000	0.000	0.000	0.000	0.000
78	A	82	SER	0	-0.025	-0.008	69.583	0.000	0.000	0.000	0.000	0.000	0.000
79	A	83	TYR	0	-0.074	-0.072	67.897	0.001	0.001	0.000	0.000	0.000	0.000
80	A	84	LEU	0	0.002	0.009	72.605	0.000	0.000	0.000	0.000	0.000	0.000
81	A	85	ILE	0	-0.017	-0.013	71.378	0.000	0.000	0.000	0.000	0.000	0.000
82	A	86	GLU	-1	-0.807	-0.907	74.700	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	87	ASP	-1	-0.866	-0.938	76.245	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	88	PRO	0	-0.045	-0.024	75.977	0.000	0.000	0.000	0.000	0.000	0.000
85	A	89	ALA	0	-0.055	-0.022	78.937	0.000	0.000	0.000	0.000	0.000	0.000
86	A	90	ALA	0	0.018	0.020	81.538	0.000	0.000	0.000	0.000	0.000	0.000
87	A	91	PRO	0	-0.029	0.003	83.070	0.000	0.000	0.000	0.000	0.000	0.000
88	A	92	HIS	0	0.004	-0.001	86.226	0.000	0.000	0.000	0.000	0.000	0.000
89	A	93	GLY	0	0.088	0.032	86.548	0.000	0.000	0.000	0.000	0.000	0.000
90	A	94	LEU	0	-0.021	-0.005	88.669	0.000	0.000	0.000	0.000	0.000	0.000
91	A	95	CYS	0	-0.029	0.007	91.961	0.000	0.000	0.000	0.000	0.000	0.000
92	A	96	TYR	0	0.006	-0.026	94.140	0.000	0.000	0.000	0.000	0.000	0.000
93	A	97	PRO	0	-0.039	-0.025	95.989	0.000	0.000	0.000	0.000	0.000	0.000
94	A	98	GLY	0	0.056	0.016	95.170	0.000	0.000	0.000	0.000	0.000	0.000
95	A	99	GLU	-1	-0.887	-0.929	92.202	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	100	LEU	0	-0.013	-0.008	87.451	0.000	0.000	0.000	0.000	0.000	0.000
97	A	101	ASN	0	0.008	-0.011	89.822	0.000	0.000	0.000	0.000	0.000	0.000
98	A	102	ASN	0	0.053	0.015	86.634	0.000	0.000	0.000	0.000	0.000	0.000
99	A	103	ASN	0	0.021	-0.002	85.374	0.000	0.000	0.000	0.000	0.000	0.000
100	A	104	GLY	0	0.009	0.009	82.213	0.000	0.000	0.000	0.000	0.000	0.000
101	A	105	GLU	-1	-0.883	-0.947	81.234	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	106	LEU	0	-0.017	0.007	81.778	0.000	0.000	0.000	0.000	0.000	0.000
103	A	107	ARG	1	0.777	0.867	79.413	0.005	0.005	0.000	0.000	0.000	0.000
104	A	108	HIS	0	-0.016	0.003	74.575	0.000	0.000	0.000	0.000	0.000	0.000
105	A	109	LEU	0	0.004	-0.019	77.419	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	110	PHE	0	0.008	-0.004	79.363	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	111	SER	0	0.021	0.030	74.567	0.000	0.000	0.000	0.000	0.000	0.000
108	A	112	GLY	0	0.009	-0.017	73.904	0.000	0.000	0.000	0.000	0.000	0.000
109	A	113	ILE	0	-0.056	-0.011	74.961	0.000	0.000	0.000	0.000	0.000	0.000
110	A	114	ARG	1	0.907	0.958	69.569	0.015	0.015	0.000	0.000	0.000	0.000
111	A	115	SER	0	0.040	0.037	75.636	0.000	0.000	0.000	0.000	0.000	0.000
112	A	116	PHE	0	-0.017	-0.010	79.141	0.001	0.001	0.000	0.000	0.000	0.000
113	A	117	SER	0	0.000	-0.016	81.759	0.000	0.000	0.000	0.000	0.000	0.000
114	A	118	ARG	1	0.935	1.003	85.107	0.009	0.009	0.000	0.000	0.000	0.000
115	A	119	THR	0	0.005	-0.002	88.253	0.000	0.000	0.000	0.000	0.000	0.000
116	A	120	GLU	-1	-0.895	-0.964	91.502	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	121	LEU	0	-0.052	-0.007	92.835	0.000	0.000	0.000	0.000	0.000	0.000
118	A	122	ILE	0	0.010	-0.008	96.436	0.000	0.000	0.000	0.000	0.000	0.000
119	A	123	PRO	0	0.013	0.008	100.129	0.000	0.000	0.000	0.000	0.000	0.000
120	A	124	PRO	0	0.049	0.012	100.363	0.000	0.000	0.000	0.000	0.000	0.000
121	A	125	THR	0	0.038	0.019	103.000	0.000	0.000	0.000	0.000	0.000	0.000
122	A	126	SER	0	-0.082	-0.062	105.093	0.000	0.000	0.000	0.000	0.000	0.000
123	A	127	TRP	0	0.027	0.030	101.675	0.000	0.000	0.000	0.000	0.000	0.000
124	A	128	GLY	0	0.019	0.015	107.795	0.000	0.000	0.000	0.000	0.000	0.000
125	A	129	GLU	-1	-0.902	-0.945	111.479	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	130	VAL	0	-0.023	-0.017	108.660	0.000	0.000	0.000	0.000	0.000	0.000
127	A	131	LEU	0	-0.046	-0.018	109.967	0.000	0.000	0.000	0.000	0.000	0.000
128	A	132	ASP	-1	-0.853	-0.927	104.581	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	133	GLY	0	-0.044	-0.015	105.480	0.000	0.000	0.000	0.000	0.000	0.000
130	A	134	THR	0	-0.037	-0.011	102.715	0.000	0.000	0.000	0.000	0.000	0.000
131	A	135	THR	0	0.000	-0.011	100.318	0.000	0.000	0.000	0.000	0.000	0.000
132	A	136	SER	0	-0.028	-0.015	101.181	0.000	0.000	0.000	0.000	0.000	0.000
133	A	137	ALA	0	-0.046	-0.023	98.419	0.000	0.000	0.000	0.000	0.000	0.000
134	A	139	ARG	1	0.984	0.996	97.107	0.004	0.004	0.000	0.000	0.000	0.000
135	A	140	ASP	-1	-0.794	-0.916	94.847	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	141	ASN	0	-0.033	-0.030	90.913	0.000	0.000	0.000	0.000	0.000	0.000
137	A	142	THR	0	-0.053	0.002	93.474	0.000	0.000	0.000	0.000	0.000	0.000
138	A	143	GLY	0	0.030	0.013	96.713	0.000	0.000	0.000	0.000	0.000	0.000
139	A	144	THR	0	-0.058	-0.023	98.620	0.000	0.000	0.000	0.000	0.000	0.000
140	A	145	ASN	0	-0.010	-0.011	99.719	0.000	0.000	0.000	0.000	0.000	0.000
141	A	146	SER	0	0.029	0.023	97.840	0.000	0.000	0.000	0.000	0.000	0.000
142	A	147	PHE	0	0.044	-0.019	98.324	0.000	0.000	0.000	0.000	0.000	0.000
143	A	148	TYR	0	0.011	0.008	93.113	0.000	0.000	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.867	0.924	89.220	0.008	0.008	0.000	0.000	0.000	0.000
145	A	150	ASN	0	-0.042	-0.036	89.874	0.000	0.000	0.000	0.000	0.000	0.000
146	A	151	LEU	0	-0.022	0.000	94.262	0.000	0.000	0.000	0.000	0.000	0.000
147	A	152	VAL	0	0.021	0.015	97.487	0.000	0.000	0.000	0.000	0.000	0.000
148	A	153	TRP	0	-0.035	-0.026	101.124	0.000	0.000	0.000	0.000	0.000	0.000
149	A	154	PHE	0	0.040	0.029	103.404	0.000	0.000	0.000	0.000	0.000	0.000
150	A	155	ILE	0	-0.009	-0.005	106.720	0.000	0.000	0.000	0.000	0.000	0.000
151	A	156	LYS	1	0.893	0.944	109.875	0.004	0.004	0.000	0.000	0.000	0.000
152	A	157	LYS	1	0.921	0.961	113.533	0.005	0.005	0.000	0.000	0.000	0.000
153	A	158	ASN	0	-0.011	-0.010	115.248	0.000	0.000	0.000	0.000	0.000	0.000
154	A	159	ASN	0	-0.033	-0.030	118.239	0.000	0.000	0.000	0.000	0.000	0.000
155	A	160	ARG	1	0.952	0.975	117.970	0.005	0.005	0.000	0.000	0.000	0.000
156	A	161	TYR	0	0.030	0.026	108.355	0.000	0.000	0.000	0.000	0.000	0.000
157	A	162	PRO	0	-0.028	0.006	113.516	0.000	0.000	0.000	0.000	0.000	0.000
158	A	163	VAL	0	0.048	0.009	111.783	0.000	0.000	0.000	0.000	0.000	0.000
159	A	164	ILE	0	-0.042	0.007	107.283	0.000	0.000	0.000	0.000	0.000	0.000
160	A	165	SER	0	0.034	-0.002	107.349	0.000	0.000	0.000	0.000	0.000	0.000
161	A	166	LYS	1	0.882	0.976	104.090	0.007	0.007	0.000	0.000	0.000	0.000
162	A	167	THR	0	-0.015	-0.020	101.986	0.000	0.000	0.000	0.000	0.000	0.000
163	A	168	TYR	0	0.031	0.019	92.456	0.000	0.000	0.000	0.000	0.000	0.000
164	A	169	ASN	0	0.034	0.004	97.569	0.000	0.000	0.000	0.000	0.000	0.000
165	A	170	ASN	0	-0.007	-0.001	89.522	0.000	0.000	0.000	0.000	0.000	0.000
166	A	171	THR	0	-0.006	-0.009	93.332	0.000	0.000	0.000	0.000	0.000	0.000
167	A	172	THR	0	-0.016	-0.005	88.769	0.000	0.000	0.000	0.000	0.000	0.000
168	A	173	GLY	0	0.032	0.016	87.776	0.000	0.000	0.000	0.000	0.000	0.000
169	A	174	ARG	1	0.918	0.965	83.145	0.012	0.012	0.000	0.000	0.000	0.000
170	A	175	ASP	-1	-0.761	-0.848	83.959	-0.010	-0.010	0.000	0.000	0.000	0.000
171	A	176	VAL	0	-0.030	-0.017	86.251	0.000	0.000	0.000	0.000	0.000	0.000
172	A	177	LEU	0	-0.044	-0.002	86.306	0.000	0.000	0.000	0.000	0.000	0.000
173	A	178	VAL	0	-0.005	-0.007	88.824	0.000	0.000	0.000	0.000	0.000	0.000
174	A	179	LEU	0	0.004	-0.007	89.654	0.000	0.000	0.000	0.000	0.000	0.000
175	A	180	TRP	0	0.020	0.011	93.591	0.000	0.000	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.025	-0.003	96.195	0.000	0.000	0.000	0.000	0.000	0.000
177	A	182	ILE	0	-0.006	0.021	98.547	0.000	0.000	0.000	0.000	0.000	0.000
178	A	183	HIS	0	0.016	0.019	100.724	0.000	0.000	0.000	0.000	0.000	0.000
179	A	184	HIS	0	0.053	0.025	100.725	0.000	0.000	0.000	0.000	0.000	0.000
180	A	185	PRO	0	-0.026	-0.018	104.551	0.000	0.000	0.000	0.000	0.000	0.000
181	A	186	VAL	0	0.023	0.001	106.330	0.000	0.000	0.000	0.000	0.000	0.000
182	A	187	SER	0	0.019	0.011	108.148	0.000	0.000	0.000	0.000	0.000	0.000
183	A	188	VAL	0	0.037	-0.007	111.505	0.000	0.000	0.000	0.000	0.000	0.000
184	A	189	ASP	-1	-0.873	-0.932	113.846	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	190	GLU	-1	-0.850	-0.936	110.129	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	191	THR	0	-0.036	-0.001	110.669	0.000	0.000	0.000	0.000	0.000	0.000
187	A	192	LYS	1	0.982	1.005	112.025	0.003	0.003	0.000	0.000	0.000	0.000
188	A	193	THR	0	-0.029	-0.011	113.737	0.000	0.000	0.000	0.000	0.000	0.000
189	A	194	LEU	0	-0.042	-0.023	108.180	0.000	0.000	0.000	0.000	0.000	0.000
190	A	195	TYR	0	0.001	-0.020	106.571	0.000	0.000	0.000	0.000	0.000	0.000
191	A	196	VAL	0	-0.040	0.017	112.974	0.000	0.000	0.000	0.000	0.000	0.000
192	A	197	ASN	0	-0.061	-0.067	114.361	0.000	0.000	0.000	0.000	0.000	0.000
193	A	198	SER	0	0.008	0.001	114.838	0.000	0.000	0.000	0.000	0.000	0.000
194	A	199	ASP	-1	-0.960	-0.974	112.067	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	200	PRO	0	-0.035	-0.001	109.964	0.000	0.000	0.000	0.000	0.000	0.000
196	A	201	TYR	0	-0.123	-0.136	108.231	0.000	0.000	0.000	0.000	0.000	0.000
197	A	202	THR	0	0.003	-0.005	103.340	0.000	0.000	0.000	0.000	0.000	0.000
198	A	203	LEU	0	-0.041	-0.016	104.546	0.000	0.000	0.000	0.000	0.000	0.000
199	A	204	VAL	0	0.034	0.019	98.534	0.000	0.000	0.000	0.000	0.000	0.000
200	A	205	SER	0	-0.012	0.024	100.302	0.000	0.000	0.000	0.000	0.000	0.000
201	A	206	THR	0	0.068	0.039	95.500	0.000	0.000	0.000	0.000	0.000	0.000
202	A	207	LYS	1	0.926	0.956	97.852	0.008	0.008	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.003	-0.001	94.290	0.000	0.000	0.000	0.000	0.000	0.000
204	A	209	TRP	0	-0.003	0.012	93.919	0.000	0.000	0.000	0.000	0.000	0.000
205	A	210	SER	0	-0.055	-0.067	97.984	0.000	0.000	0.000	0.000	0.000	0.000
206	A	211	GLU	-1	-0.883	-0.927	97.355	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	212	LYS	1	0.932	0.963	100.999	0.004	0.004	0.000	0.000	0.000	0.000
208	A	213	TYR	0	0.002	-0.003	97.343	0.000	0.000	0.000	0.000	0.000	0.000
209	A	214	LYS	1	1.000	0.983	103.959	0.003	0.003	0.000	0.000	0.000	0.000
210	A	215	LEU	0	-0.039	-0.013	105.085	0.000	0.000	0.000	0.000	0.000	0.000
211	A	216	GLU	-1	-0.910	-0.951	101.992	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	217	THR	0	-0.030	-0.021	105.297	0.000	0.000	0.000	0.000	0.000	0.000
213	A	218	GLY	0	0.054	0.029	106.461	0.000	0.000	0.000	0.000	0.000	0.000
214	A	219	VAL	0	-0.050	-0.022	105.694	0.000	0.000	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.885	0.947	100.085	0.003	0.003	0.000	0.000	0.000	0.000
216	A	221	PRO	0	-0.041	-0.014	98.069	0.000	0.000	0.000	0.000	0.000	0.000
217	A	222	GLY	0	-0.021	-0.011	98.071	0.000	0.000	0.000	0.000	0.000	0.000
218	A	223	TYR	0	0.012	0.000	93.784	0.000	0.000	0.000	0.000	0.000	0.000
219	A	224	ASN	0	0.004	-0.006	95.418	0.000	0.000	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.000	0.004	98.346	0.000	0.000	0.000	0.000	0.000	0.000
221	A	226	GLN	0	-0.021	0.003	101.129	0.000	0.000	0.000	0.000	0.000	0.000
222	A	227	ARG	1	1.019	0.999	101.892	0.002	0.002	0.000	0.000	0.000	0.000
223	A	228	SER	0	-0.023	0.011	103.332	0.000	0.000	0.000	0.000	0.000	0.000
224	A	229	TRP	0	-0.016	-0.015	94.826	0.000	0.000	0.000	0.000	0.000	0.000
225	A	230	MET	0	-0.019	0.014	98.021	0.000	0.000	0.000	0.000	0.000	0.000
226	A	231	LYS	1	0.875	0.960	96.246	0.003	0.003	0.000	0.000	0.000	0.000
227	A	232	ILE	0	0.023	0.013	93.131	0.000	0.000	0.000	0.000	0.000	0.000
228	A	233	TYR	0	0.010	0.000	93.234	0.000	0.000	0.000	0.000	0.000	0.000
229	A	234	TRP	0	-0.007	-0.014	85.651	0.000	0.000	0.000	0.000	0.000	0.000
230	A	235	SER	0	0.000	0.000	90.594	0.000	0.000	0.000	0.000	0.000	0.000
231	A	236	LEU	0	0.009	0.003	84.330	0.000	0.000	0.000	0.000	0.000	0.000
232	A	237	ILE	0	-0.018	0.002	88.931	0.000	0.000	0.000	0.000	0.000	0.000
233	A	238	HIS	1	0.898	0.951	86.275	0.009	0.009	0.000	0.000	0.000	0.000
234	A	239	PRO	0	0.018	0.006	86.757	0.000	0.000	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.014	0.016	90.011	0.000	0.000	0.000	0.000	0.000	0.000
236	A	241	GLU	-1	-0.929	-0.959	91.782	-0.008	-0.008	0.000	0.000	0.000	0.000
237	A	242	MET	0	-0.014	-0.031	94.779	0.000	0.000	0.000	0.000	0.000	0.000
238	A	243	ILE	0	-0.024	-0.001	96.018	0.000	0.000	0.000	0.000	0.000	0.000
239	A	244	THR	0	-0.013	-0.024	98.609	0.000	0.000	0.000	0.000	0.000	0.000
240	A	245	PHE	0	-0.019	-0.009	97.387	0.000	0.000	0.000	0.000	0.000	0.000
241	A	246	GLU	-1	-0.804	-0.845	103.404	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	247	SER	0	0.012	-0.003	106.234	0.000	0.000	0.000	0.000	0.000	0.000
243	A	248	ASN	0	0.039	0.032	108.292	0.000	0.000	0.000	0.000	0.000	0.000
244	A	249	GLY	0	0.047	0.018	109.182	0.000	0.000	0.000	0.000	0.000	0.000
245	A	250	GLY	0	-0.013	-0.008	106.590	0.000	0.000	0.000	0.000	0.000	0.000
246	A	251	PHE	0	-0.010	-0.003	101.120	0.000	0.000	0.000	0.000	0.000	0.000
247	A	252	LEU	0	-0.043	-0.022	98.848	0.000	0.000	0.000	0.000	0.000	0.000
248	A	253	ALA	0	0.045	0.023	99.955	0.000	0.000	0.000	0.000	0.000	0.000
249	A	254	PRO	0	0.016	0.014	96.964	0.000	0.000	0.000	0.000	0.000	0.000
250	A	255	ARG	1	0.904	0.978	96.630	0.008	0.008	0.000	0.000	0.000	0.000
251	A	256	TYR	0	-0.066	-0.050	92.028	0.000	0.000	0.000	0.000	0.000	0.000
252	A	257	GLY	0	0.043	0.018	91.190	0.000	0.000	0.000	0.000	0.000	0.000
253	A	258	TYR	0	-0.078	-0.061	85.741	0.000	0.000	0.000	0.000	0.000	0.000
254	A	259	ILE	0	-0.019	0.002	85.278	0.000	0.000	0.000	0.000	0.000	0.000
255	A	260	ILE	0	-0.034	-0.016	81.756	0.000	0.000	0.000	0.000	0.000	0.000
256	A	261	GLU	-1	-0.892	-0.964	79.042	-0.014	-0.014	0.000	0.000	0.000	0.000
257	A	262	GLU	-1	-0.905	-0.961	73.663	-0.015	-0.015	0.000	0.000	0.000	0.000
258	A	263	TYR	0	-0.030	-0.052	76.166	0.000	0.000	0.000	0.000	0.000	0.000
259	A	264	GLY	0	-0.002	0.004	76.026	0.000	0.000	0.000	0.000	0.000	0.000
260	A	265	LYS	1	0.820	0.926	71.446	0.012	0.012	0.000	0.000	0.000	0.000
261	A	266	GLY	0	0.067	0.037	70.820	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	267	ARG	1	0.813	0.894	66.965	0.010	0.010	0.000	0.000	0.000	0.000
263	A	268	ILE	0	0.041	0.028	72.302	0.000	0.000	0.000	0.000	0.000	0.000
264	A	269	PHE	0	-0.061	-0.019	66.946	0.001	0.001	0.000	0.000	0.000	0.000
265	A	270	GLN	0	0.069	0.030	72.083	0.000	0.000	0.000	0.000	0.000	0.000
266	A	271	SER	0	-0.057	-0.023	67.502	0.001	0.001	0.000	0.000	0.000	0.000
267	A	272	ARG	1	1.032	1.024	66.932	0.004	0.004	0.000	0.000	0.000	0.000
268	A	273	ILE	0	-0.040	-0.004	65.460	0.000	0.000	0.000	0.000	0.000	0.000
269	A	274	ARG	1	0.978	0.980	66.836	0.010	0.010	0.000	0.000	0.000	0.000
270	A	275	MET	0	0.028	0.034	67.675	0.000	0.000	0.000	0.000	0.000	0.000
271	A	276	SER	0	-0.017	-0.019	64.082	0.000	0.000	0.000	0.000	0.000	0.000
272	A	277	ARG	1	0.977	0.980	65.516	0.016	0.016	0.000	0.000	0.000	0.000
273	A	279	ASN	0	0.057	0.018	61.841	0.001	0.001	0.000	0.000	0.000	0.000
274	A	280	THR	0	-0.048	-0.008	59.635	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	281	LYS	1	1.002	1.009	54.312	0.024	0.024	0.000	0.000	0.000	0.000
276	A	282	CYS	0	-0.112	-0.043	58.835	0.000	0.000	0.000	0.000	0.000	0.000
277	A	283	GLN	0	0.042	0.031	61.181	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	284	THR	0	0.026	-0.025	60.626	0.001	0.001	0.000	0.000	0.000	0.000
279	A	285	SER	0	-0.129	-0.081	63.742	0.000	0.000	0.000	0.000	0.000	0.000
280	A	286	VAL	0	0.020	0.009	60.603	0.001	0.001	0.000	0.000	0.000	0.000
281	A	287	GLY	0	0.010	0.009	61.448	0.000	0.000	0.000	0.000	0.000	0.000
282	A	288	GLY	0	-0.009	0.041	61.211	0.000	0.000	0.000	0.000	0.000	0.000
283	A	289	ILE	0	0.032	-0.006	55.526	0.000	0.000	0.000	0.000	0.000	0.000
284	A	290	ASN	0	0.009	-0.017	54.886	0.000	0.000	0.000	0.000	0.000	0.000
285	A	291	THR	0	-0.001	-0.001	50.710	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	292	ASN	0	0.009	-0.010	49.138	0.002	0.002	0.000	0.000	0.000	0.000
287	A	293	ARG	1	0.923	0.983	45.374	0.021	0.021	0.000	0.000	0.000	0.000
288	A	294	THR	0	0.077	0.032	50.009	0.000	0.000	0.000	0.000	0.000	0.000
289	A	295	PHE	0	-0.018	-0.005	49.476	0.002	0.002	0.000	0.000	0.000	0.000
290	A	296	GLN	0	0.078	0.042	52.123	0.000	0.000	0.000	0.000	0.000	0.000
291	A	297	ASN	0	-0.052	-0.027	51.454	0.000	0.000	0.000	0.000	0.000	0.000
292	A	298	ILE	0	0.003	0.009	54.698	0.001	0.001	0.000	0.000	0.000	0.000
293	A	299	ASP	-1	-0.755	-0.876	57.327	-0.006	-0.006	0.000	0.000	0.000	0.000
294	A	300	LYS	1	0.915	0.973	60.794	0.003	0.003	0.000	0.000	0.000	0.000
295	A	301	ASN	0	-0.062	-0.018	62.298	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	302	ALA	0	0.046	0.010	61.962	0.000	0.000	0.000	0.000	0.000	0.000
297	A	303	LEU	0	-0.040	-0.012	63.930	0.000	0.000	0.000	0.000	0.000	0.000
298	A	304	GLY	0	0.028	0.007	64.150	0.000	0.000	0.000	0.000	0.000	0.000
299	A	305	ASP	-1	-0.925	-0.950	59.037	-0.020	-0.020	0.000	0.000	0.000	0.000
300	A	307	PRO	0	0.058	0.031	53.866	0.000	0.000	0.000	0.000	0.000	0.000
301	A	308	LYS	1	0.885	0.924	55.294	0.010	0.010	0.000	0.000	0.000	0.000
302	A	309	TYR	0	-0.019	-0.007	55.405	0.001	0.001	0.000	0.000	0.000	0.000
303	A	310	ILE	0	0.001	0.015	51.071	0.001	0.001	0.000	0.000	0.000	0.000
304	A	311	LYS	1	0.948	0.967	55.244	0.001	0.001	0.000	0.000	0.000	0.000
305	A	312	SER	0	0.025	-0.004	49.490	0.001	0.001	0.000	0.000	0.000	0.000
306	A	313	GLY	0	0.048	0.047	49.129	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	314	GLN	0	0.026	0.008	44.581	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	315	LEU	0	0.014	0.010	44.555	0.001	0.001	0.000	0.000	0.000	0.000
309	A	316	LYS	1	0.944	0.976	39.482	0.008	0.008	0.000	0.000	0.000	0.000
310	A	317	LEU	0	0.029	0.016	39.780	0.002	0.002	0.000	0.000	0.000	0.000
311	A	318	ALA	0	0.007	-0.002	34.293	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	319	THR	0	-0.031	-0.016	33.836	0.000	0.000	0.000	0.000	0.000	0.000
313	A	320	GLY	0	-0.046	-0.011	30.655	-0.005	-0.005	0.000	0.000	0.000	0.000
314	A	321	LEU	0	-0.001	0.005	24.148	0.003	0.003	0.000	0.000	0.000	0.000
315	A	322	ARG	1	0.914	0.944	26.839	-0.016	-0.016	0.000	0.000	0.000	0.000
316	A	323	ASN	0	-0.034	-0.023	25.758	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	324	VAL	0	-0.015	-0.007	21.579	0.008	0.008	0.000	0.000	0.000	0.000
318	A	325	PRO	0	0.025	-0.003	22.095	-0.007	-0.007	0.000	0.000	0.000	0.000
319	A	326	ALA	0	0.001	0.013	17.335	0.005	0.005	0.000	0.000	0.000	0.000
320	A	327	ILE	0	0.006	0.012	13.866	0.015	0.015	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ILE)