FMO DATABASE

FMODB ID: R9258

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4388557.942542
FMO2-HF: Nuclear repulsion	4260553.726573
FMO2-HF: Total energy	-128004.215969
FMO2-MP2: Total energy	-128375.875093

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.
-7.104	-2.038	0.214	-2.637	-2.644	0.001

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 : 0.008 / q_NPA : -0.001

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	-0.868	-0.913	3.009	-7.191	-2.602	0.139	-2.547	-2.182	0.001
4	A	7	ARG	1	0.900	0.930	2.950	-0.039	0.438	0.075	-0.090	-0.462	0.000
5	A	8	ILE	0	0.027	0.019	6.830	-0.023	-0.023	0.000	0.000	0.000	0.000
6	A	9	CYS	0	-0.061	-0.040	9.264	0.108	0.108	0.000	0.000	0.000	0.000
7	A	10	VAL	0	0.039	0.026	11.648	-0.028	-0.028	0.000	0.000	0.000	0.000
8	A	11	GLY	0	0.006	-0.001	15.362	0.035	0.035	0.000	0.000	0.000	0.000
9	A	12	TYR	0	-0.039	-0.013	17.055	-0.014	-0.014	0.000	0.000	0.000	0.000
10	A	13	LEU	0	0.000	0.002	19.906	0.003	0.003	0.000	0.000	0.000	0.000
11	A	14	SER	0	0.003	0.009	21.209	0.013	0.013	0.000	0.000	0.000	0.000
12	A	15	THR	0	-0.004	-0.026	22.971	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	16	ASN	0	0.014	0.010	25.517	0.013	0.013	0.000	0.000	0.000	0.000
14	A	17	SER	0	0.038	0.024	27.761	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	18	SER	0	-0.010	-0.003	30.611	0.004	0.004	0.000	0.000	0.000	0.000
16	A	19	GLU	-1	-0.860	-0.924	33.128	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	20	ARG	1	0.874	0.926	32.600	-0.029	-0.029	0.000	0.000	0.000	0.000
18	A	21	VAL	0	0.003	0.008	34.873	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	22	ASP	-1	-0.835	-0.893	36.814	0.022	0.022	0.000	0.000	0.000	0.000
20	A	23	THR	0	-0.057	-0.038	35.184	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	24	LEU	0	0.009	-0.009	38.529	0.001	0.001	0.000	0.000	0.000	0.000
22	A	25	LEU	0	-0.014	-0.011	36.094	0.001	0.001	0.000	0.000	0.000	0.000
23	A	26	GLU	-1	-0.816	-0.859	32.583	0.042	0.042	0.000	0.000	0.000	0.000
24	A	27	ASN	0	-0.014	-0.017	37.167	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	28	GLY	0	0.003	0.001	36.574	0.003	0.003	0.000	0.000	0.000	0.000
26	A	29	VAL	0	0.008	0.008	31.494	0.004	0.004	0.000	0.000	0.000	0.000
27	A	30	PRO	0	0.000	-0.008	29.315	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	31	VAL	0	-0.004	0.010	30.100	0.000	0.000	0.000	0.000	0.000	0.000
29	A	32	THR	0	-0.017	-0.011	26.316	0.000	0.000	0.000	0.000	0.000	0.000
30	A	33	SER	0	0.007	0.002	29.547	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	34	SER	0	-0.075	-0.033	32.952	0.002	0.002	0.000	0.000	0.000	0.000
32	A	35	ILE	0	0.008	0.006	36.514	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	36	ASP	-1	-0.853	-0.914	40.100	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	37	LEU	0	-0.001	-0.006	43.531	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	38	ILE	0	-0.061	-0.018	46.147	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	39	GLU	-1	-0.786	-0.866	48.711	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	40	THR	0	0.008	-0.019	49.547	0.001	0.001	0.000	0.000	0.000	0.000
38	A	41	ASN	0	-0.091	-0.043	49.169	0.001	0.001	0.000	0.000	0.000	0.000
39	A	42	HIS	0	0.026	0.004	53.285	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	43	THR	0	0.007	-0.009	56.848	0.000	0.000	0.000	0.000	0.000	0.000
41	A	44	GLY	0	0.015	0.019	59.304	0.000	0.000	0.000	0.000	0.000	0.000
42	A	45	THR	0	-0.089	-0.054	61.595	0.000	0.000	0.000	0.000	0.000	0.000
43	A	46	TYR	0	0.016	-0.015	64.305	0.000	0.000	0.000	0.000	0.000	0.000
44	A	47	CYS	0	-0.084	0.000	61.574	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	48	SER	0	0.056	0.040	65.712	0.001	0.001	0.000	0.000	0.000	0.000
46	A	49	LEU	0	-0.025	-0.022	63.769	0.000	0.000	0.000	0.000	0.000	0.000
47	A	50	ASN	0	-0.025	-0.028	62.238	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	51	GLY	0	0.003	0.006	64.639	0.000	0.000	0.000	0.000	0.000	0.000
49	A	52	VAL	0	0.024	0.030	66.877	0.000	0.000	0.000	0.000	0.000	0.000
50	A	53	SER	0	-0.006	-0.001	69.413	0.001	0.001	0.000	0.000	0.000	0.000
51	A	54	PRO	0	-0.037	-0.002	69.786	0.000	0.000	0.000	0.000	0.000	0.000
52	A	55	VAL	0	0.031	0.001	72.609	0.000	0.000	0.000	0.000	0.000	0.000
53	A	56	HIS	0	0.008	0.008	73.922	0.000	0.000	0.000	0.000	0.000	0.000
54	A	57	LEU	0	-0.019	-0.009	76.648	0.000	0.000	0.000	0.000	0.000	0.000
55	A	58	GLY	0	-0.009	-0.007	78.945	0.000	0.000	0.000	0.000	0.000	0.000
56	A	59	ASP	-1	-0.904	-0.951	80.288	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	60	CYS	0	-0.137	-0.045	82.775	0.000	0.000	0.000	0.000	0.000	0.000
58	A	61	SER	0	0.036	0.010	82.244	0.000	0.000	0.000	0.000	0.000	0.000
59	A	62	PHE	0	0.038	-0.013	81.000	0.000	0.000	0.000	0.000	0.000	0.000
60	A	63	GLU	-1	-0.784	-0.855	82.965	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	64	GLY	0	0.038	0.014	86.520	0.000	0.000	0.000	0.000	0.000	0.000
62	A	65	TRP	0	-0.006	0.003	81.496	0.000	0.000	0.000	0.000	0.000	0.000
63	A	66	ILE	0	-0.035	-0.007	84.079	0.000	0.000	0.000	0.000	0.000	0.000
64	A	67	VAL	0	0.004	0.023	86.766	0.000	0.000	0.000	0.000	0.000	0.000
65	A	68	GLY	0	0.018	0.011	89.357	0.000	0.000	0.000	0.000	0.000	0.000
66	A	69	ASN	0	0.027	-0.010	89.607	0.000	0.000	0.000	0.000	0.000	0.000
67	A	70	PRO	0	-0.045	-0.011	90.398	0.000	0.000	0.000	0.000	0.000	0.000
68	A	71	ALA	0	0.033	0.018	90.266	0.000	0.000	0.000	0.000	0.000	0.000
69	A	73	THR	0	0.057	0.029	82.540	0.000	0.000	0.000	0.000	0.000	0.000
70	A	74	SER	0	-0.025	-0.018	85.720	0.000	0.000	0.000	0.000	0.000	0.000
71	A	75	ASN	0	0.054	0.014	84.094	0.000	0.000	0.000	0.000	0.000	0.000
72	A	76	PHE	0	-0.050	-0.034	84.968	0.000	0.000	0.000	0.000	0.000	0.000
73	A	77	GLY	0	0.026	0.010	84.175	0.000	0.000	0.000	0.000	0.000	0.000
74	A	78	ILE	0	-0.054	-0.008	79.207	0.000	0.000	0.000	0.000	0.000	0.000
75	A	79	ARG	1	0.977	0.986	78.661	0.010	0.010	0.000	0.000	0.000	0.000
76	A	80	GLU	-1	-0.904	-0.947	73.424	-0.012	-0.012	0.000	0.000	0.000	0.000
77	A	81	TRP	0	-0.019	-0.021	74.394	0.000	0.000	0.000	0.000	0.000	0.000
78	A	82	SER	0	-0.028	-0.016	69.447	0.000	0.000	0.000	0.000	0.000	0.000
79	A	83	TYR	0	-0.073	-0.073	67.614	0.001	0.001	0.000	0.000	0.000	0.000
80	A	84	LEU	0	0.004	0.009	72.450	0.000	0.000	0.000	0.000	0.000	0.000
81	A	85	ILE	0	-0.026	-0.019	71.268	0.000	0.000	0.000	0.000	0.000	0.000
82	A	86	GLU	-1	-0.751	-0.836	74.545	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	87	ASP	-1	-0.833	-0.924	76.077	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	88	PRO	0	-0.054	-0.030	75.748	0.000	0.000	0.000	0.000	0.000	0.000
85	A	89	ALA	0	-0.065	-0.024	78.757	0.000	0.000	0.000	0.000	0.000	0.000
86	A	90	ALA	0	0.014	0.016	81.362	0.000	0.000	0.000	0.000	0.000	0.000
87	A	91	PRO	0	-0.020	0.002	82.906	0.000	0.000	0.000	0.000	0.000	0.000
88	A	92	HIS	0	0.012	0.007	86.071	0.000	0.000	0.000	0.000	0.000	0.000
89	A	93	GLY	0	0.086	0.028	86.385	0.000	0.000	0.000	0.000	0.000	0.000
90	A	94	LEU	0	-0.014	-0.002	88.502	0.000	0.000	0.000	0.000	0.000	0.000
91	A	95	CYS	0	-0.029	0.015	91.790	0.000	0.000	0.000	0.000	0.000	0.000
92	A	96	TYR	0	0.022	-0.024	93.977	0.000	0.000	0.000	0.000	0.000	0.000
93	A	97	PRO	0	-0.039	-0.021	95.812	0.000	0.000	0.000	0.000	0.000	0.000
94	A	98	GLY	0	0.053	0.017	94.983	0.000	0.000	0.000	0.000	0.000	0.000
95	A	99	GLU	-1	-0.875	-0.907	92.100	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	100	LEU	0	-0.012	-0.010	87.234	0.000	0.000	0.000	0.000	0.000	0.000
97	A	101	ASN	0	0.004	-0.012	89.731	0.000	0.000	0.000	0.000	0.000	0.000
98	A	102	ASN	0	0.060	0.016	86.556	0.000	0.000	0.000	0.000	0.000	0.000
99	A	103	ASN	0	0.020	-0.008	85.085	0.000	0.000	0.000	0.000	0.000	0.000
100	A	104	GLY	0	0.014	0.015	82.153	0.000	0.000	0.000	0.000	0.000	0.000
101	A	105	GLU	-1	-0.883	-0.947	81.181	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	106	LEU	0	-0.017	0.005	81.720	0.000	0.000	0.000	0.000	0.000	0.000
103	A	107	ARG	1	0.745	0.806	79.484	0.002	0.002	0.000	0.000	0.000	0.000
104	A	108	HIS	0	-0.003	0.008	74.383	0.000	0.000	0.000	0.000	0.000	0.000
105	A	109	LEU	0	0.014	-0.003	77.331	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	110	PHE	0	0.007	-0.013	79.238	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	111	SER	0	0.013	0.015	74.410	0.000	0.000	0.000	0.000	0.000	0.000
108	A	112	GLY	0	0.014	-0.014	73.741	0.000	0.000	0.000	0.000	0.000	0.000
109	A	113	ILE	0	-0.065	-0.012	74.800	0.000	0.000	0.000	0.000	0.000	0.000
110	A	114	ARG	1	0.842	0.891	69.657	0.011	0.011	0.000	0.000	0.000	0.000
111	A	115	SER	0	0.007	0.011	75.497	0.000	0.000	0.000	0.000	0.000	0.000
112	A	116	PHE	0	-0.025	-0.008	79.008	0.001	0.001	0.000	0.000	0.000	0.000
113	A	117	SER	0	-0.002	-0.011	81.625	0.000	0.000	0.000	0.000	0.000	0.000
114	A	118	ARG	1	0.873	0.970	84.981	0.007	0.007	0.000	0.000	0.000	0.000
115	A	119	THR	0	0.002	-0.003	88.123	0.000	0.000	0.000	0.000	0.000	0.000
116	A	120	GLU	-1	-0.783	-0.892	91.373	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	121	LEU	0	-0.051	0.000	92.608	0.000	0.000	0.000	0.000	0.000	0.000
118	A	122	ILE	0	0.000	-0.013	96.295	0.000	0.000	0.000	0.000	0.000	0.000
119	A	123	PRO	0	0.019	0.010	99.989	0.000	0.000	0.000	0.000	0.000	0.000
120	A	124	PRO	0	0.054	0.016	100.228	0.000	0.000	0.000	0.000	0.000	0.000
121	A	125	THR	0	0.035	0.017	102.866	0.000	0.000	0.000	0.000	0.000	0.000
122	A	126	SER	0	-0.087	-0.043	105.002	0.000	0.000	0.000	0.000	0.000	0.000
123	A	127	TRP	0	0.039	0.007	101.330	0.000	0.000	0.000	0.000	0.000	0.000
124	A	128	GLY	0	0.020	0.016	107.649	0.000	0.000	0.000	0.000	0.000	0.000
125	A	129	GLU	-1	-0.878	-0.926	111.334	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	130	VAL	0	-0.019	-0.014	108.459	0.000	0.000	0.000	0.000	0.000	0.000
127	A	131	LEU	0	-0.043	-0.017	109.829	0.000	0.000	0.000	0.000	0.000	0.000
128	A	132	ASP	-1	-0.856	-0.930	103.980	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	133	GLY	0	-0.041	-0.013	105.314	0.000	0.000	0.000	0.000	0.000	0.000
130	A	134	THR	0	-0.037	-0.011	102.404	0.000	0.000	0.000	0.000	0.000	0.000
131	A	135	THR	0	-0.002	-0.013	100.154	0.000	0.000	0.000	0.000	0.000	0.000
132	A	136	SER	0	-0.005	-0.003	101.035	0.000	0.000	0.000	0.000	0.000	0.000
133	A	137	ALA	0	-0.036	-0.022	98.302	0.000	0.000	0.000	0.000	0.000	0.000
134	A	139	ARG	1	0.952	0.981	97.134	0.002	0.002	0.000	0.000	0.000	0.000
135	A	140	ASP	-1	-0.733	-0.867	94.740	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	141	ASN	0	-0.027	-0.011	90.596	0.000	0.000	0.000	0.000	0.000	0.000
137	A	142	THR	0	-0.077	-0.037	93.357	0.000	0.000	0.000	0.000	0.000	0.000
138	A	143	GLY	0	0.029	0.014	96.602	0.000	0.000	0.000	0.000	0.000	0.000
139	A	144	THR	0	-0.067	-0.039	98.499	0.000	0.000	0.000	0.000	0.000	0.000
140	A	145	ASN	0	-0.042	-0.027	99.591	0.000	0.000	0.000	0.000	0.000	0.000
141	A	146	SER	0	0.011	0.004	97.845	0.000	0.000	0.000	0.000	0.000	0.000
142	A	147	PHE	0	0.052	-0.003	98.186	0.000	0.000	0.000	0.000	0.000	0.000
143	A	148	TYR	0	0.000	0.003	92.996	0.000	0.000	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.879	0.935	89.300	0.005	0.005	0.000	0.000	0.000	0.000
145	A	150	ASN	0	-0.046	-0.030	89.936	0.000	0.000	0.000	0.000	0.000	0.000
146	A	151	LEU	0	-0.021	0.002	94.115	0.000	0.000	0.000	0.000	0.000	0.000
147	A	152	VAL	0	0.031	0.014	97.334	0.000	0.000	0.000	0.000	0.000	0.000
148	A	153	TRP	0	-0.036	-0.025	100.973	0.000	0.000	0.000	0.000	0.000	0.000
149	A	154	PHE	0	0.042	0.027	103.247	0.000	0.000	0.000	0.000	0.000	0.000
150	A	155	ILE	0	-0.017	-0.011	106.563	0.000	0.000	0.000	0.000	0.000	0.000
151	A	156	LYS	1	0.885	0.939	109.716	0.002	0.002	0.000	0.000	0.000	0.000
152	A	157	LYS	1	0.885	0.940	113.302	0.004	0.004	0.000	0.000	0.000	0.000
153	A	158	ASN	0	-0.012	-0.015	115.099	0.000	0.000	0.000	0.000	0.000	0.000
154	A	159	ASN	0	-0.026	-0.025	118.064	0.000	0.000	0.000	0.000	0.000	0.000
155	A	160	ARG	1	0.975	0.990	117.799	0.003	0.003	0.000	0.000	0.000	0.000
156	A	161	TYR	0	0.018	0.020	108.242	0.000	0.000	0.000	0.000	0.000	0.000
157	A	162	PRO	0	-0.019	0.010	113.324	0.000	0.000	0.000	0.000	0.000	0.000
158	A	163	VAL	0	0.045	0.006	111.782	0.000	0.000	0.000	0.000	0.000	0.000
159	A	164	ILE	0	-0.042	0.006	107.129	0.000	0.000	0.000	0.000	0.000	0.000
160	A	165	SER	0	0.035	-0.003	107.214	0.000	0.000	0.000	0.000	0.000	0.000
161	A	166	LYS	1	0.883	0.976	104.020	0.005	0.005	0.000	0.000	0.000	0.000
162	A	167	THR	0	0.010	-0.005	101.866	0.000	0.000	0.000	0.000	0.000	0.000
163	A	168	TYR	0	0.020	0.015	93.180	0.000	0.000	0.000	0.000	0.000	0.000
164	A	169	ASN	0	0.024	-0.001	97.439	0.000	0.000	0.000	0.000	0.000	0.000
165	A	170	ASN	0	0.000	0.000	89.331	0.000	0.000	0.000	0.000	0.000	0.000
166	A	171	THR	0	-0.007	-0.011	93.219	0.000	0.000	0.000	0.000	0.000	0.000
167	A	172	THR	0	-0.015	-0.004	88.602	0.000	0.000	0.000	0.000	0.000	0.000
168	A	173	GLY	0	0.037	0.021	87.639	0.000	0.000	0.000	0.000	0.000	0.000
169	A	174	ARG	1	0.887	0.942	82.864	0.009	0.009	0.000	0.000	0.000	0.000
170	A	175	ASP	-1	-0.735	-0.824	83.994	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	176	VAL	0	-0.026	-0.016	86.106	0.000	0.000	0.000	0.000	0.000	0.000
172	A	177	LEU	0	-0.047	-0.001	86.229	0.000	0.000	0.000	0.000	0.000	0.000
173	A	178	VAL	0	-0.010	-0.011	88.681	0.000	0.000	0.000	0.000	0.000	0.000
174	A	179	LEU	0	0.007	-0.001	89.421	0.000	0.000	0.000	0.000	0.000	0.000
175	A	180	TRP	0	0.008	0.000	93.432	0.000	0.000	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.028	0.001	96.055	0.000	0.000	0.000	0.000	0.000	0.000
177	A	182	ILE	0	-0.008	0.021	98.401	0.000	0.000	0.000	0.000	0.000	0.000
178	A	183	HIS	0	0.019	0.019	100.589	0.000	0.000	0.000	0.000	0.000	0.000
179	A	184	HIS	0	0.063	0.031	100.661	0.000	0.000	0.000	0.000	0.000	0.000
180	A	185	PRO	0	-0.030	-0.020	104.408	0.000	0.000	0.000	0.000	0.000	0.000
181	A	186	VAL	0	0.034	0.002	106.046	0.000	0.000	0.000	0.000	0.000	0.000
182	A	187	SER	0	-0.020	-0.026	107.996	0.000	0.000	0.000	0.000	0.000	0.000
183	A	188	VAL	0	0.061	0.010	111.374	0.000	0.000	0.000	0.000	0.000	0.000
184	A	189	ASP	-1	-0.774	-0.874	113.728	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	190	GLU	-1	-0.834	-0.903	110.122	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	191	THR	0	-0.012	-0.005	110.176	0.000	0.000	0.000	0.000	0.000	0.000
187	A	192	LYS	1	0.841	0.937	111.863	0.001	0.001	0.000	0.000	0.000	0.000
188	A	193	THR	0	-0.009	-0.008	113.693	0.000	0.000	0.000	0.000	0.000	0.000
189	A	194	LEU	0	-0.049	-0.017	108.021	0.000	0.000	0.000	0.000	0.000	0.000
190	A	195	TYR	0	0.006	-0.020	106.349	0.000	0.000	0.000	0.000	0.000	0.000
191	A	196	VAL	0	-0.035	0.012	112.800	0.000	0.000	0.000	0.000	0.000	0.000
192	A	197	ASN	0	-0.052	-0.044	114.163	0.000	0.000	0.000	0.000	0.000	0.000
193	A	198	SER	0	0.010	0.005	114.712	0.000	0.000	0.000	0.000	0.000	0.000
194	A	199	ASP	-1	-0.860	-0.914	112.084	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	200	PRO	0	-0.016	0.009	109.832	0.000	0.000	0.000	0.000	0.000	0.000
196	A	201	TYR	0	-0.065	-0.071	108.154	0.000	0.000	0.000	0.000	0.000	0.000
197	A	202	THR	0	-0.001	-0.004	102.999	0.000	0.000	0.000	0.000	0.000	0.000
198	A	203	LEU	0	-0.052	-0.015	104.513	0.000	0.000	0.000	0.000	0.000	0.000
199	A	204	VAL	0	0.039	0.021	98.503	0.000	0.000	0.000	0.000	0.000	0.000
200	A	205	SER	0	-0.016	0.007	100.258	0.000	0.000	0.000	0.000	0.000	0.000
201	A	206	THR	0	0.061	0.036	95.402	0.000	0.000	0.000	0.000	0.000	0.000
202	A	207	LYS	1	0.919	0.948	97.792	0.006	0.006	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.001	0.001	94.197	0.000	0.000	0.000	0.000	0.000	0.000
204	A	209	TRP	0	-0.003	0.009	93.797	0.000	0.000	0.000	0.000	0.000	0.000
205	A	210	SER	0	-0.056	-0.049	97.914	0.000	0.000	0.000	0.000	0.000	0.000
206	A	211	GLU	-1	-0.886	-0.930	97.496	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	212	LYS	1	0.917	0.958	100.939	0.002	0.002	0.000	0.000	0.000	0.000
208	A	213	TYR	0	0.026	0.008	97.492	0.000	0.000	0.000	0.000	0.000	0.000
209	A	214	LYS	1	0.864	0.899	103.911	0.001	0.001	0.000	0.000	0.000	0.000
210	A	215	LEU	0	-0.022	-0.010	105.038	0.000	0.000	0.000	0.000	0.000	0.000
211	A	216	GLU	-1	-0.830	-0.892	101.574	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	217	THR	0	-0.002	0.003	105.220	0.000	0.000	0.000	0.000	0.000	0.000
213	A	218	GLY	0	0.033	0.013	106.378	0.000	0.000	0.000	0.000	0.000	0.000
214	A	219	VAL	0	-0.035	-0.013	105.556	0.000	0.000	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.855	0.924	99.938	0.001	0.001	0.000	0.000	0.000	0.000
216	A	221	PRO	0	-0.042	-0.019	97.910	0.000	0.000	0.000	0.000	0.000	0.000
217	A	222	GLY	0	-0.014	-0.006	97.898	0.000	0.000	0.000	0.000	0.000	0.000
218	A	223	TYR	0	0.014	-0.011	93.424	0.000	0.000	0.000	0.000	0.000	0.000
219	A	224	ASN	0	-0.019	-0.023	94.769	0.000	0.000	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.001	0.006	98.177	0.000	0.000	0.000	0.000	0.000	0.000
221	A	226	GLN	0	-0.028	-0.002	100.937	0.000	0.000	0.000	0.000	0.000	0.000
222	A	227	ARG	1	1.021	1.000	101.709	0.000	0.000	0.000	0.000	0.000	0.000
223	A	228	SER	0	-0.022	0.019	103.248	0.000	0.000	0.000	0.000	0.000	0.000
224	A	229	TRP	0	-0.047	-0.042	94.607	0.000	0.000	0.000	0.000	0.000	0.000
225	A	230	MET	0	-0.028	0.011	97.846	0.000	0.000	0.000	0.000	0.000	0.000
226	A	231	LYS	1	0.803	0.910	96.134	0.001	0.001	0.000	0.000	0.000	0.000
227	A	232	ILE	0	0.007	0.004	92.928	0.000	0.000	0.000	0.000	0.000	0.000
228	A	233	TYR	0	0.022	0.007	93.143	0.000	0.000	0.000	0.000	0.000	0.000
229	A	234	TRP	0	-0.007	-0.016	85.467	0.000	0.000	0.000	0.000	0.000	0.000
230	A	235	SER	0	0.010	0.001	90.543	0.000	0.000	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.010	0.000	84.292	0.000	0.000	0.000	0.000	0.000	0.000
232	A	237	ILE	0	-0.023	-0.004	88.865	0.000	0.000	0.000	0.000	0.000	0.000
233	A	238	HIS	1	0.873	0.915	86.033	0.006	0.006	0.000	0.000	0.000	0.000
234	A	239	PRO	0	-0.001	-0.003	86.698	0.000	0.000	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.008	0.014	89.941	0.000	0.000	0.000	0.000	0.000	0.000
236	A	241	GLU	-1	-0.892	-0.928	91.878	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	242	MET	0	-0.031	-0.030	94.725	0.000	0.000	0.000	0.000	0.000	0.000
238	A	243	ILE	0	-0.019	-0.003	95.906	0.000	0.000	0.000	0.000	0.000	0.000
239	A	244	THR	0	-0.014	-0.015	98.536	0.000	0.000	0.000	0.000	0.000	0.000
240	A	245	PHE	0	-0.007	-0.013	97.208	0.000	0.000	0.000	0.000	0.000	0.000
241	A	246	GLU	-1	-0.832	-0.901	103.299	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	247	SER	0	0.019	0.005	106.097	0.000	0.000	0.000	0.000	0.000	0.000
243	A	248	ASN	0	0.018	0.006	108.176	0.000	0.000	0.000	0.000	0.000	0.000
244	A	249	GLY	0	0.045	0.016	109.042	0.000	0.000	0.000	0.000	0.000	0.000
245	A	250	GLY	0	-0.006	-0.005	106.426	0.000	0.000	0.000	0.000	0.000	0.000
246	A	251	PHE	0	-0.017	-0.008	101.077	0.000	0.000	0.000	0.000	0.000	0.000
247	A	252	LEU	0	-0.040	-0.024	98.705	0.000	0.000	0.000	0.000	0.000	0.000
248	A	253	ALA	0	0.033	0.024	99.787	0.000	0.000	0.000	0.000	0.000	0.000
249	A	254	PRO	0	0.020	0.018	96.792	0.000	0.000	0.000	0.000	0.000	0.000
250	A	255	ARG	1	0.839	0.924	96.477	0.005	0.005	0.000	0.000	0.000	0.000
251	A	256	TYR	0	-0.068	-0.054	91.862	0.000	0.000	0.000	0.000	0.000	0.000
252	A	257	GLY	0	0.039	0.015	91.042	0.000	0.000	0.000	0.000	0.000	0.000
253	A	258	TYR	0	-0.080	-0.063	85.593	0.000	0.000	0.000	0.000	0.000	0.000
254	A	259	ILE	0	-0.026	-0.001	85.368	0.000	0.000	0.000	0.000	0.000	0.000
255	A	260	ILE	0	-0.028	-0.015	81.615	0.000	0.000	0.000	0.000	0.000	0.000
256	A	261	GLU	-1	-0.866	-0.948	78.728	-0.010	-0.010	0.000	0.000	0.000	0.000
257	A	262	GLU	-1	-0.817	-0.887	73.124	-0.011	-0.011	0.000	0.000	0.000	0.000
258	A	263	TYR	0	-0.010	-0.028	76.016	0.000	0.000	0.000	0.000	0.000	0.000
259	A	264	GLY	0	0.033	0.031	75.937	0.000	0.000	0.000	0.000	0.000	0.000
260	A	265	LYS	1	0.790	0.899	71.356	0.008	0.008	0.000	0.000	0.000	0.000
261	A	266	GLY	0	0.061	0.033	70.678	0.000	0.000	0.000	0.000	0.000	0.000
262	A	267	ARG	1	0.785	0.878	66.522	0.006	0.006	0.000	0.000	0.000	0.000
263	A	268	ILE	0	0.032	0.021	72.143	0.000	0.000	0.000	0.000	0.000	0.000
264	A	269	PHE	0	-0.055	-0.017	66.775	0.001	0.001	0.000	0.000	0.000	0.000
265	A	270	GLN	0	0.027	0.001	71.909	0.000	0.000	0.000	0.000	0.000	0.000
266	A	271	SER	0	-0.053	-0.017	67.361	0.001	0.001	0.000	0.000	0.000	0.000
267	A	272	ARG	1	1.026	1.022	66.487	0.000	0.000	0.000	0.000	0.000	0.000
268	A	273	ILE	0	-0.044	-0.008	65.277	0.000	0.000	0.000	0.000	0.000	0.000
269	A	274	ARG	1	0.971	0.981	66.086	0.006	0.006	0.000	0.000	0.000	0.000
270	A	275	MET	0	0.041	0.036	67.546	0.000	0.000	0.000	0.000	0.000	0.000
271	A	276	SER	0	-0.024	-0.030	64.050	0.000	0.000	0.000	0.000	0.000	0.000
272	A	277	ARG	1	0.982	0.987	65.465	0.011	0.011	0.000	0.000	0.000	0.000
273	A	279	ASN	0	0.045	0.009	61.743	0.001	0.001	0.000	0.000	0.000	0.000
274	A	280	THR	0	-0.048	-0.010	59.386	0.000	0.000	0.000	0.000	0.000	0.000
275	A	281	LYS	1	0.925	0.956	55.573	0.016	0.016	0.000	0.000	0.000	0.000
276	A	282	CYS	0	-0.106	-0.044	58.675	0.000	0.000	0.000	0.000	0.000	0.000
277	A	283	GLN	0	0.037	0.033	61.027	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	284	THR	0	0.025	-0.015	60.393	0.001	0.001	0.000	0.000	0.000	0.000
279	A	285	SER	0	-0.114	-0.066	63.569	0.000	0.000	0.000	0.000	0.000	0.000
280	A	286	VAL	0	0.005	-0.001	60.626	0.001	0.001	0.000	0.000	0.000	0.000
281	A	287	GLY	0	0.016	0.007	61.301	0.000	0.000	0.000	0.000	0.000	0.000
282	A	288	GLY	0	0.003	0.037	61.066	0.000	0.000	0.000	0.000	0.000	0.000
283	A	289	ILE	0	0.020	-0.017	55.393	0.000	0.000	0.000	0.000	0.000	0.000
284	A	290	ASN	0	0.006	-0.021	55.124	0.000	0.000	0.000	0.000	0.000	0.000
285	A	291	THR	0	-0.015	-0.028	50.611	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	292	ASN	0	0.025	0.006	48.962	0.001	0.001	0.000	0.000	0.000	0.000
287	A	293	ARG	1	0.899	0.965	45.428	0.011	0.011	0.000	0.000	0.000	0.000
288	A	294	THR	0	0.071	0.027	49.923	0.000	0.000	0.000	0.000	0.000	0.000
289	A	295	PHE	0	-0.025	-0.010	49.062	0.001	0.001	0.000	0.000	0.000	0.000
290	A	296	GLN	0	0.067	0.044	52.010	0.000	0.000	0.000	0.000	0.000	0.000
291	A	297	ASN	0	-0.042	-0.026	51.325	0.000	0.000	0.000	0.000	0.000	0.000
292	A	298	ILE	0	-0.001	0.011	54.501	0.001	0.001	0.000	0.000	0.000	0.000
293	A	299	ASP	-1	-0.722	-0.859	57.157	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	300	LYS	1	0.906	0.965	60.658	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	301	ASN	0	-0.077	-0.032	62.240	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	302	ALA	0	0.058	0.015	61.814	0.000	0.000	0.000	0.000	0.000	0.000
297	A	303	LEU	0	-0.033	0.002	63.796	0.000	0.000	0.000	0.000	0.000	0.000
298	A	304	GLY	0	0.046	0.017	63.990	0.000	0.000	0.000	0.000	0.000	0.000
299	A	305	ASP	-1	-0.848	-0.897	58.615	-0.014	-0.014	0.000	0.000	0.000	0.000
300	A	307	PRO	0	0.053	0.032	53.738	0.000	0.000	0.000	0.000	0.000	0.000
301	A	308	LYS	1	0.899	0.941	55.205	0.004	0.004	0.000	0.000	0.000	0.000
302	A	309	TYR	0	0.008	0.003	55.358	0.001	0.001	0.000	0.000	0.000	0.000
303	A	310	ILE	0	-0.019	-0.009	50.935	0.000	0.000	0.000	0.000	0.000	0.000
304	A	311	LYS	1	0.947	0.970	55.198	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	312	SER	0	0.028	0.007	49.351	0.001	0.001	0.000	0.000	0.000	0.000
306	A	313	GLY	0	0.047	0.040	49.094	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	314	GLN	0	0.023	-0.001	44.517	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	315	LEU	0	0.015	0.009	44.501	0.002	0.002	0.000	0.000	0.000	0.000
309	A	316	LYS	1	0.905	0.938	39.165	0.000	0.000	0.000	0.000	0.000	0.000
310	A	317	LEU	0	0.006	0.007	38.885	0.002	0.002	0.000	0.000	0.000	0.000
311	A	318	ALA	0	0.025	0.010	34.263	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	319	THR	0	-0.027	-0.015	34.654	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	320	GLY	0	0.000	0.013	30.613	-0.004	-0.004	0.000	0.000	0.000	0.000
314	A	321	LEU	0	-0.010	0.002	24.111	0.002	0.002	0.000	0.000	0.000	0.000
315	A	322	ARG	1	0.845	0.869	26.960	-0.032	-0.032	0.000	0.000	0.000	0.000
316	A	323	ASN	0	-0.020	-0.017	25.445	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	324	VAL	0	-0.022	-0.015	21.965	0.006	0.006	0.000	0.000	0.000	0.000
318	A	325	PRO	0	0.001	-0.008	22.063	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	326	ALA	0	0.002	0.015	17.185	0.006	0.006	0.000	0.000	0.000	0.000
320	A	327	ILE	0	0.009	0.012	13.834	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)