FMO DATABASE

FMODB ID: QY61Y

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	OptAll
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	-4393099.304147
FMO2-HF: Nuclear repulsion	4265094.596641
FMO2-HF: Total energy	-128004.707506
FMO2-MP2: Total energy	-128376.501689

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.
-4.608	-0.563	0.226	-2.023	-2.249	0

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 : 0.024 / q_NPA : 0.014

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].
3	A	6	ASP	-1	-0.879	-0.920	3.357	-4.270	-0.733	0.073	-1.914	-1.697
4	A	7	ARG	1	0.904	0.935	2.720	-0.455	0.053	0.153	-0.109	-0.552
5	A	8	ILE	0	0.034	0.027	6.551	0.004	0.004	0.000	0.000	0.000
6	A	9	CYS	0	-0.078	-0.049	9.348	0.106	0.106	0.000	0.000	0.000
7	A	10	VAL	0	0.047	0.027	11.570	-0.030	-0.030	0.000	0.000	0.000
8	A	11	GLY	0	0.009	0.000	15.236	0.030	0.030	0.000	0.000	0.000
9	A	12	TYR	0	-0.039	-0.010	17.234	-0.015	-0.015	0.000	0.000	0.000
10	A	13	LEU	0	0.005	0.007	20.065	0.005	0.005	0.000	0.000	0.000
11	A	14	SER	0	0.005	0.003	21.610	0.008	0.008	0.000	0.000	0.000
12	A	15	THR	0	0.017	-0.028	23.407	-0.005	-0.005	0.000	0.000	0.000
13	A	16	ASN	0	0.008	0.009	25.906	0.010	0.010	0.000	0.000	0.000
14	A	17	SER	0	-0.006	0.018	28.077	-0.001	-0.001	0.000	0.000	0.000
15	A	18	SER	0	-0.001	-0.005	30.780	0.003	0.003	0.000	0.000	0.000
16	A	19	GLU	-1	-0.849	-0.903	33.392	0.011	0.011	0.000	0.000	0.000
17	A	20	ARG	1	0.874	0.927	32.736	-0.041	-0.041	0.000	0.000	0.000
18	A	21	VAL	0	-0.014	0.003	35.225	-0.003	-0.003	0.000	0.000	0.000
19	A	22	ASP	-1	-0.835	-0.896	37.358	0.030	0.030	0.000	0.000	0.000
20	A	23	THR	0	-0.043	-0.038	35.751	-0.003	-0.003	0.000	0.000	0.000
21	A	24	LEU	0	-0.007	-0.015	39.158	0.001	0.001	0.000	0.000	0.000
22	A	25	LEU	0	-0.015	-0.006	36.762	0.000	0.000	0.000	0.000	0.000
23	A	26	GLU	-1	-0.799	-0.846	32.764	0.049	0.049	0.000	0.000	0.000
24	A	27	ASN	0	-0.021	-0.025	37.238	-0.002	-0.002	0.000	0.000	0.000
25	A	28	GLY	0	0.027	0.014	36.860	0.003	0.003	0.000	0.000	0.000
26	A	29	VAL	0	0.006	0.011	32.009	0.004	0.004	0.000	0.000	0.000
27	A	30	PRO	0	0.009	-0.004	29.661	-0.004	-0.004	0.000	0.000	0.000
28	A	31	VAL	0	-0.022	-0.007	30.338	0.000	0.000	0.000	0.000	0.000
29	A	32	THR	0	0.001	-0.009	26.351	0.001	0.001	0.000	0.000	0.000
30	A	33	SER	0	-0.011	-0.006	29.484	-0.002	-0.002	0.000	0.000	0.000
31	A	34	SER	0	-0.057	-0.043	32.952	0.001	0.001	0.000	0.000	0.000
32	A	35	ILE	0	0.006	0.005	36.571	-0.002	-0.002	0.000	0.000	0.000
33	A	36	ASP	-1	-0.820	-0.896	40.104	0.009	0.009	0.000	0.000	0.000
34	A	37	LEU	0	-0.003	-0.009	43.419	-0.002	-0.002	0.000	0.000	0.000
35	A	38	ILE	0	-0.053	-0.010	46.313	-0.001	-0.001	0.000	0.000	0.000
36	A	39	GLU	-1	-0.788	-0.861	48.962	0.001	0.001	0.000	0.000	0.000
37	A	40	THR	0	0.016	-0.013	49.791	0.001	0.001	0.000	0.000	0.000
38	A	41	ASN	0	-0.088	-0.046	49.355	0.001	0.001	0.000	0.000	0.000
39	A	42	HIS	0	0.033	0.007	53.539	-0.001	-0.001	0.000	0.000	0.000
40	A	43	THR	0	0.013	-0.003	57.168	0.000	0.000	0.000	0.000	0.000
41	A	44	GLY	0	0.000	0.015	59.659	0.000	0.000	0.000	0.000	0.000
42	A	45	THR	0	-0.079	-0.057	61.868	0.000	0.000	0.000	0.000	0.000
43	A	46	TYR	0	0.012	-0.020	64.383	0.000	0.000	0.000	0.000	0.000
44	A	47	CYS	0	-0.055	0.009	61.833	-0.001	-0.001	0.000	0.000	0.000
45	A	48	SER	0	0.020	0.008	65.727	0.000	0.000	0.000	0.000	0.000
46	A	49	LEU	0	-0.025	-0.020	63.612	0.000	0.000	0.000	0.000	0.000
47	A	50	ASN	0	-0.055	-0.045	62.213	-0.001	-0.001	0.000	0.000	0.000
48	A	51	GLY	0	0.008	0.016	64.501	0.000	0.000	0.000	0.000	0.000
49	A	52	VAL	0	0.032	0.032	66.891	0.000	0.000	0.000	0.000	0.000
50	A	53	SER	0	0.027	0.025	69.219	0.000	0.000	0.000	0.000	0.000
51	A	54	PRO	0	-0.015	0.008	69.701	0.000	0.000	0.000	0.000	0.000
52	A	55	VAL	0	0.006	-0.009	72.578	0.000	0.000	0.000	0.000	0.000
53	A	56	HIS	0	0.014	0.012	74.197	0.000	0.000	0.000	0.000	0.000
54	A	57	LEU	0	-0.024	-0.016	76.762	0.000	0.000	0.000	0.000	0.000
55	A	58	GLY	0	-0.008	-0.004	79.299	0.000	0.000	0.000	0.000	0.000
56	A	59	ASP	-1	-0.915	-0.963	80.719	0.002	0.002	0.000	0.000	0.000
57	A	60	CYS	0	-0.102	-0.027	82.652	0.000	0.000	0.000	0.000	0.000
58	A	61	SER	0	0.046	0.005	82.327	0.000	0.000	0.000	0.000	0.000
59	A	62	PHE	0	0.032	-0.014	81.398	0.000	0.000	0.000	0.000	0.000
60	A	63	GLU	-1	-0.777	-0.838	83.371	0.001	0.001	0.000	0.000	0.000
61	A	64	GLY	0	0.032	0.019	86.812	0.000	0.000	0.000	0.000	0.000
62	A	65	TRP	0	-0.014	-0.004	81.612	0.000	0.000	0.000	0.000	0.000
63	A	66	ILE	0	-0.028	-0.004	84.303	0.000	0.000	0.000	0.000	0.000
64	A	67	VAL	0	0.006	0.021	86.877	0.000	0.000	0.000	0.000	0.000
65	A	68	GLY	0	0.036	0.021	89.204	0.000	0.000	0.000	0.000	0.000
66	A	69	ASN	0	-0.004	-0.022	89.838	0.000	0.000	0.000	0.000	0.000
67	A	70	PRO	0	-0.053	-0.025	90.812	0.000	0.000	0.000	0.000	0.000
68	A	71	ALA	0	0.049	0.029	90.434	0.000	0.000	0.000	0.000	0.000
69	A	73	THR	0	0.055	0.028	82.315	0.000	0.000	0.000	0.000	0.000
70	A	74	SER	0	0.002	-0.003	85.818	0.000	0.000	0.000	0.000	0.000
71	A	75	ASN	0	0.034	0.008	83.903	0.000	0.000	0.000	0.000	0.000
72	A	76	PHE	0	-0.028	-0.015	84.659	0.000	0.000	0.000	0.000	0.000
73	A	77	GLY	0	0.032	0.013	84.153	0.000	0.000	0.000	0.000	0.000
74	A	78	ILE	0	-0.038	0.000	79.160	0.000	0.000	0.000	0.000	0.000
75	A	79	ARG	1	0.910	0.945	78.329	0.004	0.004	0.000	0.000	0.000
76	A	80	GLU	-1	-0.877	-0.930	73.310	-0.005	-0.005	0.000	0.000	0.000
77	A	81	TRP	0	-0.015	-0.026	74.337	0.000	0.000	0.000	0.000	0.000
78	A	82	SER	0	-0.028	-0.021	69.307	0.000	0.000	0.000	0.000	0.000
79	A	83	TYR	0	-0.061	-0.062	67.588	0.001	0.001	0.000	0.000	0.000
80	A	84	LEU	0	0.013	0.018	72.488	0.000	0.000	0.000	0.000	0.000
81	A	85	ILE	0	-0.042	-0.023	71.338	0.000	0.000	0.000	0.000	0.000
82	A	86	GLU	-1	-0.717	-0.812	74.733	0.001	0.001	0.000	0.000	0.000
83	A	87	ASP	-1	-0.839	-0.925	76.479	0.003	0.003	0.000	0.000	0.000
84	A	88	PRO	0	-0.056	-0.030	75.736	0.000	0.000	0.000	0.000	0.000
85	A	89	ALA	0	-0.046	-0.021	78.749	0.000	0.000	0.000	0.000	0.000
86	A	90	ALA	0	-0.014	0.006	81.550	0.000	0.000	0.000	0.000	0.000
87	A	91	PRO	0	-0.012	0.007	83.027	0.000	0.000	0.000	0.000	0.000
88	A	92	HIS	0	0.008	0.005	86.152	0.000	0.000	0.000	0.000	0.000
89	A	93	GLY	0	0.076	0.019	86.496	0.000	0.000	0.000	0.000	0.000
90	A	94	LEU	0	-0.002	-0.001	88.585	0.000	0.000	0.000	0.000	0.000
91	A	95	CYS	0	-0.034	0.005	91.909	0.000	0.000	0.000	0.000	0.000
92	A	96	TYR	0	0.042	-0.008	93.996	0.000	0.000	0.000	0.000	0.000
93	A	97	PRO	0	-0.056	-0.028	95.852	0.000	0.000	0.000	0.000	0.000
94	A	98	GLY	0	0.060	0.014	95.170	0.000	0.000	0.000	0.000	0.000
95	A	99	GLU	-1	-0.856	-0.913	92.296	0.002	0.002	0.000	0.000	0.000
96	A	100	LEU	0	-0.001	0.003	87.336	0.000	0.000	0.000	0.000	0.000
97	A	101	ASN	0	0.001	-0.008	89.548	0.000	0.000	0.000	0.000	0.000
98	A	102	ASN	0	0.056	0.015	86.407	0.000	0.000	0.000	0.000	0.000
99	A	103	ASN	0	0.008	-0.013	85.219	0.000	0.000	0.000	0.000	0.000
100	A	104	GLY	0	0.001	0.009	82.111	0.000	0.000	0.000	0.000	0.000
101	A	105	GLU	-1	-0.849	-0.935	81.099	0.000	0.000	0.000	0.000	0.000
102	A	106	LEU	0	-0.020	0.006	81.694	0.000	0.000	0.000	0.000	0.000
103	A	107	ARG	1	0.738	0.800	79.600	-0.002	-0.002	0.000	0.000	0.000
104	A	108	HIS	0	0.005	0.015	74.710	0.000	0.000	0.000	0.000	0.000
105	A	109	LEU	0	0.009	0.004	77.363	0.000	0.000	0.000	0.000	0.000
106	A	110	PHE	0	0.013	-0.014	79.045	0.000	0.000	0.000	0.000	0.000
107	A	111	SER	0	-0.004	-0.001	74.376	0.000	0.000	0.000	0.000	0.000
108	A	112	GLY	0	0.004	-0.014	73.752	0.000	0.000	0.000	0.000	0.000
109	A	113	ILE	0	-0.049	-0.013	74.821	0.000	0.000	0.000	0.000	0.000
110	A	114	ARG	1	0.831	0.893	69.770	0.005	0.005	0.000	0.000	0.000
111	A	115	SER	0	0.011	-0.013	75.349	0.000	0.000	0.000	0.000	0.000
112	A	116	PHE	0	-0.041	-0.014	78.896	0.000	0.000	0.000	0.000	0.000
113	A	117	SER	0	-0.012	-0.018	81.738	0.000	0.000	0.000	0.000	0.000
114	A	118	ARG	1	0.847	0.952	85.083	0.002	0.002	0.000	0.000	0.000
115	A	119	THR	0	-0.005	-0.003	88.133	0.000	0.000	0.000	0.000	0.000
116	A	120	GLU	-1	-0.774	-0.884	91.461	-0.002	-0.002	0.000	0.000	0.000
117	A	121	LEU	0	-0.046	-0.008	92.885	0.000	0.000	0.000	0.000	0.000
118	A	122	ILE	0	0.000	-0.013	96.528	0.000	0.000	0.000	0.000	0.000
119	A	123	PRO	0	0.016	0.018	100.271	0.000	0.000	0.000	0.000	0.000
120	A	124	PRO	0	0.045	0.020	100.445	0.000	0.000	0.000	0.000	0.000
121	A	125	THR	0	0.037	0.008	103.314	0.000	0.000	0.000	0.000	0.000
122	A	126	SER	0	-0.061	-0.021	104.992	0.000	0.000	0.000	0.000	0.000
123	A	127	TRP	0	0.018	-0.011	101.260	0.000	0.000	0.000	0.000	0.000
124	A	128	GLY	0	0.021	0.016	107.559	0.000	0.000	0.000	0.000	0.000
125	A	129	GLU	-1	-0.874	-0.920	111.275	-0.001	-0.001	0.000	0.000	0.000
126	A	130	VAL	0	-0.024	-0.016	108.680	0.000	0.000	0.000	0.000	0.000
127	A	131	LEU	0	-0.027	-0.021	109.680	0.000	0.000	0.000	0.000	0.000
128	A	132	ASP	-1	-0.865	-0.935	103.878	-0.001	-0.001	0.000	0.000	0.000
129	A	133	GLY	0	-0.011	0.009	105.523	0.000	0.000	0.000	0.000	0.000
130	A	134	THR	0	-0.069	-0.027	102.339	0.000	0.000	0.000	0.000	0.000
131	A	135	THR	0	0.006	-0.008	100.115	0.000	0.000	0.000	0.000	0.000
132	A	136	SER	0	0.020	0.013	100.914	0.000	0.000	0.000	0.000	0.000
133	A	137	ALA	0	-0.032	-0.012	98.501	0.000	0.000	0.000	0.000	0.000
134	A	139	ARG	1	0.925	0.964	97.276	-0.001	-0.001	0.000	0.000	0.000
135	A	140	ASP	-1	-0.756	-0.861	94.936	0.000	0.000	0.000	0.000	0.000
136	A	141	ASN	0	-0.020	-0.004	90.594	0.000	0.000	0.000	0.000	0.000
137	A	142	THR	0	-0.064	-0.049	93.347	0.000	0.000	0.000	0.000	0.000
138	A	143	GLY	0	0.009	0.017	96.568	0.000	0.000	0.000	0.000	0.000
139	A	144	THR	0	-0.047	-0.040	98.375	0.000	0.000	0.000	0.000	0.000
140	A	145	ASN	0	-0.037	-0.030	99.662	0.000	0.000	0.000	0.000	0.000
141	A	146	SER	0	0.024	0.014	97.823	0.000	0.000	0.000	0.000	0.000
142	A	147	PHE	0	0.062	-0.004	98.331	0.000	0.000	0.000	0.000	0.000
143	A	148	TYR	0	-0.002	0.002	93.153	0.000	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.880	0.937	89.000	0.001	0.001	0.000	0.000	0.000
145	A	150	ASN	0	-0.066	-0.038	89.971	0.000	0.000	0.000	0.000	0.000
146	A	151	LEU	0	-0.036	-0.002	94.067	0.000	0.000	0.000	0.000	0.000
147	A	152	VAL	0	0.020	0.015	97.538	0.000	0.000	0.000	0.000	0.000
148	A	153	TRP	0	-0.036	-0.024	101.202	0.000	0.000	0.000	0.000	0.000
149	A	154	PHE	0	0.007	0.011	103.311	0.000	0.000	0.000	0.000	0.000
150	A	155	ILE	0	-0.011	-0.009	106.713	0.000	0.000	0.000	0.000	0.000
151	A	156	LYS	1	0.869	0.926	109.877	0.000	0.000	0.000	0.000	0.000
152	A	157	LYS	1	0.868	0.934	113.444	0.001	0.001	0.000	0.000	0.000
153	A	158	ASN	0	-0.019	-0.017	115.304	0.000	0.000	0.000	0.000	0.000
154	A	159	ASN	0	-0.017	-0.017	118.243	0.000	0.000	0.000	0.000	0.000
155	A	160	ARG	1	0.962	0.985	117.917	0.001	0.001	0.000	0.000	0.000
156	A	161	TYR	0	0.059	0.027	108.400	0.000	0.000	0.000	0.000	0.000
157	A	162	PRO	0	-0.035	0.001	113.468	0.000	0.000	0.000	0.000	0.000
158	A	163	VAL	0	0.040	0.008	111.793	0.000	0.000	0.000	0.000	0.000
159	A	164	ILE	0	-0.039	0.012	107.254	0.000	0.000	0.000	0.000	0.000
160	A	165	SER	0	-0.023	-0.039	107.065	0.000	0.000	0.000	0.000	0.000
161	A	166	LYS	1	0.874	0.958	104.130	0.002	0.002	0.000	0.000	0.000
162	A	167	THR	0	0.016	-0.002	101.694	0.000	0.000	0.000	0.000	0.000
163	A	168	TYR	0	0.046	0.028	93.200	0.000	0.000	0.000	0.000	0.000
164	A	169	ASN	0	0.011	-0.007	97.158	0.000	0.000	0.000	0.000	0.000
165	A	170	ASN	0	0.002	0.013	89.132	0.000	0.000	0.000	0.000	0.000
166	A	171	THR	0	0.005	-0.005	92.702	0.000	0.000	0.000	0.000	0.000
167	A	172	THR	0	-0.028	-0.021	88.630	0.000	0.000	0.000	0.000	0.000
168	A	173	GLY	0	0.040	0.020	87.269	0.000	0.000	0.000	0.000	0.000
169	A	174	ARG	1	0.857	0.941	82.697	0.005	0.005	0.000	0.000	0.000
170	A	175	ASP	-1	-0.724	-0.824	84.317	-0.003	-0.003	0.000	0.000	0.000
171	A	176	VAL	0	-0.022	-0.016	86.242	0.000	0.000	0.000	0.000	0.000
172	A	177	LEU	0	-0.039	0.003	86.504	0.000	0.000	0.000	0.000	0.000
173	A	178	VAL	0	-0.010	-0.009	88.777	0.000	0.000	0.000	0.000	0.000
174	A	179	LEU	0	0.010	0.001	89.265	0.000	0.000	0.000	0.000	0.000
175	A	180	TRP	0	0.017	0.000	93.407	0.000	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.028	0.003	96.029	0.000	0.000	0.000	0.000	0.000
177	A	182	ILE	0	-0.019	0.010	98.419	0.000	0.000	0.000	0.000	0.000
178	A	183	HIS	0	0.015	0.013	100.576	0.000	0.000	0.000	0.000	0.000
179	A	184	HIS	0	0.064	0.036	100.790	0.000	0.000	0.000	0.000	0.000
180	A	185	PRO	0	-0.033	-0.023	104.685	0.000	0.000	0.000	0.000	0.000
181	A	186	VAL	0	0.015	0.004	106.488	0.000	0.000	0.000	0.000	0.000
182	A	187	SER	0	-0.019	-0.025	108.401	0.000	0.000	0.000	0.000	0.000
183	A	188	VAL	0	0.073	0.017	111.672	0.000	0.000	0.000	0.000	0.000
184	A	189	ASP	-1	-0.774	-0.856	113.827	0.001	0.001	0.000	0.000	0.000
185	A	190	GLU	-1	-0.808	-0.889	110.566	0.001	0.001	0.000	0.000	0.000
186	A	191	THR	0	-0.008	-0.005	110.070	0.000	0.000	0.000	0.000	0.000
187	A	192	LYS	1	0.816	0.914	112.215	-0.001	-0.001	0.000	0.000	0.000
188	A	193	THR	0	-0.020	-0.027	113.994	0.000	0.000	0.000	0.000	0.000
189	A	194	LEU	0	-0.051	-0.012	108.107	0.000	0.000	0.000	0.000	0.000
190	A	195	TYR	0	0.022	0.002	106.644	0.000	0.000	0.000	0.000	0.000
191	A	196	VAL	0	-0.032	0.012	112.867	0.000	0.000	0.000	0.000	0.000
192	A	197	ASN	0	-0.049	-0.031	113.956	0.000	0.000	0.000	0.000	0.000
193	A	198	SER	0	0.043	0.019	114.703	0.000	0.000	0.000	0.000	0.000
194	A	199	ASP	-1	-0.852	-0.916	112.509	0.000	0.000	0.000	0.000	0.000
195	A	200	PRO	0	-0.022	0.001	109.800	0.000	0.000	0.000	0.000	0.000
196	A	201	TYR	0	-0.038	-0.054	107.911	0.000	0.000	0.000	0.000	0.000
197	A	202	THR	0	-0.039	-0.026	103.068	0.000	0.000	0.000	0.000	0.000
198	A	203	LEU	0	-0.043	-0.003	104.203	0.000	0.000	0.000	0.000	0.000
199	A	204	VAL	0	0.027	0.007	98.452	0.000	0.000	0.000	0.000	0.000
200	A	205	SER	0	-0.017	-0.002	100.116	0.000	0.000	0.000	0.000	0.000
201	A	206	THR	0	0.057	0.034	95.591	0.000	0.000	0.000	0.000	0.000
202	A	207	LYS	1	0.893	0.930	98.013	0.003	0.003	0.000	0.000	0.000
203	A	208	SER	0	0.018	0.013	94.060	0.000	0.000	0.000	0.000	0.000
204	A	209	TRP	0	0.000	0.008	93.683	0.000	0.000	0.000	0.000	0.000
205	A	210	SER	0	-0.071	-0.052	97.692	0.000	0.000	0.000	0.000	0.000
206	A	211	GLU	-1	-0.868	-0.923	97.626	0.000	0.000	0.000	0.000	0.000
207	A	212	LYS	1	0.854	0.929	101.052	0.000	0.000	0.000	0.000	0.000
208	A	213	TYR	0	0.052	0.035	97.276	0.000	0.000	0.000	0.000	0.000
209	A	214	LYS	1	0.864	0.897	103.752	-0.001	-0.001	0.000	0.000	0.000
210	A	215	LEU	0	-0.032	-0.003	104.951	0.000	0.000	0.000	0.000	0.000
211	A	216	GLU	-1	-0.804	-0.882	101.352	0.002	0.002	0.000	0.000	0.000
212	A	217	THR	0	-0.031	-0.015	105.579	0.000	0.000	0.000	0.000	0.000
213	A	218	GLY	0	0.048	0.022	106.928	0.000	0.000	0.000	0.000	0.000
214	A	219	VAL	0	-0.046	-0.013	105.616	0.000	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.841	0.914	100.049	-0.002	-0.002	0.000	0.000	0.000
216	A	221	PRO	0	-0.044	-0.026	97.792	0.000	0.000	0.000	0.000	0.000
217	A	222	GLY	0	-0.015	-0.001	97.870	0.000	0.000	0.000	0.000	0.000
218	A	223	TYR	0	0.017	-0.012	93.590	0.000	0.000	0.000	0.000	0.000
219	A	224	ASN	0	-0.009	-0.019	94.399	0.000	0.000	0.000	0.000	0.000
220	A	225	GLY	0	-0.009	-0.003	98.005	0.000	0.000	0.000	0.000	0.000
221	A	226	GLN	0	-0.031	-0.008	100.848	0.000	0.000	0.000	0.000	0.000
222	A	227	ARG	1	1.004	0.994	101.460	-0.003	-0.003	0.000	0.000	0.000
223	A	228	SER	0	0.012	0.039	103.574	0.000	0.000	0.000	0.000	0.000
224	A	229	TRP	0	-0.047	-0.028	94.819	0.000	0.000	0.000	0.000	0.000
225	A	230	MET	0	-0.037	-0.010	97.922	0.000	0.000	0.000	0.000	0.000
226	A	231	LYS	1	0.790	0.908	96.183	-0.001	-0.001	0.000	0.000	0.000
227	A	232	ILE	0	0.005	0.007	92.898	0.000	0.000	0.000	0.000	0.000
228	A	233	TYR	0	0.021	-0.003	93.120	0.000	0.000	0.000	0.000	0.000
229	A	234	TRP	0	-0.009	-0.013	85.503	0.000	0.000	0.000	0.000	0.000
230	A	235	SER	0	0.020	0.009	90.417	0.000	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.017	-0.006	84.210	0.000	0.000	0.000	0.000	0.000
232	A	237	ILE	0	-0.018	0.007	88.624	0.000	0.000	0.000	0.000	0.000
233	A	238	HIS	1	0.893	0.917	85.759	0.002	0.002	0.000	0.000	0.000
234	A	239	PRO	0	0.001	0.000	86.596	0.000	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.001	0.005	89.801	0.000	0.000	0.000	0.000	0.000
236	A	241	GLU	-1	-0.887	-0.925	91.639	-0.002	-0.002	0.000	0.000	0.000
237	A	242	MET	0	-0.027	-0.023	94.415	0.000	0.000	0.000	0.000	0.000
238	A	243	ILE	0	-0.033	-0.013	95.837	0.000	0.000	0.000	0.000	0.000
239	A	244	THR	0	-0.028	-0.001	98.557	0.000	0.000	0.000	0.000	0.000
240	A	245	PHE	0	0.044	0.000	97.462	0.000	0.000	0.000	0.000	0.000
241	A	246	GLU	-1	-0.798	-0.882	103.508	-0.001	-0.001	0.000	0.000	0.000
242	A	247	SER	0	0.013	0.006	106.312	0.000	0.000	0.000	0.000	0.000
243	A	248	ASN	0	0.027	0.008	108.402	0.000	0.000	0.000	0.000	0.000
244	A	249	GLY	0	0.037	0.006	109.212	0.000	0.000	0.000	0.000	0.000
245	A	250	GLY	0	0.006	0.001	106.574	0.000	0.000	0.000	0.000	0.000
246	A	251	PHE	0	-0.021	0.000	101.302	0.000	0.000	0.000	0.000	0.000
247	A	252	LEU	0	-0.018	-0.015	98.497	0.000	0.000	0.000	0.000	0.000
248	A	253	ALA	0	0.042	0.024	99.775	0.000	0.000	0.000	0.000	0.000
249	A	254	PRO	0	-0.004	0.001	97.064	0.000	0.000	0.000	0.000	0.000
250	A	255	ARG	1	0.838	0.917	96.757	0.002	0.002	0.000	0.000	0.000
251	A	256	TYR	0	-0.078	-0.065	91.849	0.000	0.000	0.000	0.000	0.000
252	A	257	GLY	0	0.050	0.025	90.879	0.000	0.000	0.000	0.000	0.000
253	A	258	TYR	0	-0.078	-0.063	85.551	0.000	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.002	0.016	85.346	0.000	0.000	0.000	0.000	0.000
255	A	260	ILE	0	-0.051	-0.027	81.793	0.000	0.000	0.000	0.000	0.000
256	A	261	GLU	-1	-0.821	-0.910	78.586	-0.005	-0.005	0.000	0.000	0.000
257	A	262	GLU	-1	-0.788	-0.885	72.850	-0.005	-0.005	0.000	0.000	0.000
258	A	263	TYR	0	-0.009	-0.021	75.768	0.000	0.000	0.000	0.000	0.000
259	A	264	GLY	0	0.026	0.033	76.189	0.000	0.000	0.000	0.000	0.000
260	A	265	LYS	1	0.756	0.874	71.642	0.003	0.003	0.000	0.000	0.000
261	A	266	GLY	0	0.054	0.030	70.757	0.000	0.000	0.000	0.000	0.000
262	A	267	ARG	1	0.758	0.861	66.817	0.000	0.000	0.000	0.000	0.000
263	A	268	ILE	0	0.047	0.035	72.284	0.000	0.000	0.000	0.000	0.000
264	A	269	PHE	0	-0.052	-0.020	67.008	0.000	0.000	0.000	0.000	0.000
265	A	270	GLN	0	0.025	-0.005	72.300	0.000	0.000	0.000	0.000	0.000
266	A	271	SER	0	-0.044	-0.011	67.498	0.001	0.001	0.000	0.000	0.000
267	A	272	ARG	1	1.023	1.023	66.391	-0.006	-0.006	0.000	0.000	0.000
268	A	273	ILE	0	-0.060	-0.015	65.462	0.000	0.000	0.000	0.000	0.000
269	A	274	ARG	1	0.966	0.982	65.832	-0.002	-0.002	0.000	0.000	0.000
270	A	275	MET	0	0.048	0.032	67.776	0.000	0.000	0.000	0.000	0.000
271	A	276	SER	0	-0.033	-0.032	64.128	0.000	0.000	0.000	0.000	0.000
272	A	277	ARG	1	0.977	0.983	65.530	0.002	0.002	0.000	0.000	0.000
273	A	279	ASN	0	0.051	0.023	62.130	0.000	0.000	0.000	0.000	0.000
274	A	280	THR	0	-0.075	-0.024	59.635	0.000	0.000	0.000	0.000	0.000
275	A	281	LYS	1	0.895	0.953	55.148	0.006	0.006	0.000	0.000	0.000
276	A	282	CYS	0	-0.099	-0.033	58.706	0.001	0.001	0.000	0.000	0.000
277	A	283	GLN	0	0.037	0.015	61.185	0.000	0.000	0.000	0.000	0.000
278	A	284	THR	0	-0.015	-0.023	60.602	0.000	0.000	0.000	0.000	0.000
279	A	285	SER	0	-0.068	-0.051	63.828	0.000	0.000	0.000	0.000	0.000
280	A	286	VAL	0	-0.015	-0.001	60.706	0.000	0.000	0.000	0.000	0.000
281	A	287	GLY	0	0.016	0.004	61.567	0.000	0.000	0.000	0.000	0.000
282	A	288	GLY	0	0.041	0.045	61.417	0.000	0.000	0.000	0.000	0.000
283	A	289	ILE	0	0.008	-0.020	55.675	0.000	0.000	0.000	0.000	0.000
284	A	290	ASN	0	0.007	-0.015	55.138	-0.001	-0.001	0.000	0.000	0.000
285	A	291	THR	0	-0.012	-0.026	50.901	0.000	0.000	0.000	0.000	0.000
286	A	292	ASN	0	0.034	0.006	49.035	0.000	0.000	0.000	0.000	0.000
287	A	293	ARG	1	0.827	0.923	45.218	-0.002	-0.002	0.000	0.000	0.000
288	A	294	THR	0	0.074	0.029	49.665	0.000	0.000	0.000	0.000	0.000
289	A	295	PHE	0	-0.030	-0.004	48.845	0.000	0.000	0.000	0.000	0.000
290	A	296	GLN	0	0.046	0.022	52.338	0.000	0.000	0.000	0.000	0.000
291	A	297	ASN	0	-0.033	-0.027	51.902	0.000	0.000	0.000	0.000	0.000
292	A	298	ILE	0	0.005	0.023	54.888	0.001	0.001	0.000	0.000	0.000
293	A	299	ASP	-1	-0.732	-0.865	57.504	0.004	0.004	0.000	0.000	0.000
294	A	300	LYS	1	0.952	0.984	60.667	-0.006	-0.006	0.000	0.000	0.000
295	A	301	ASN	0	-0.057	-0.020	62.531	-0.001	-0.001	0.000	0.000	0.000
296	A	302	ALA	0	0.024	0.000	61.595	0.000	0.000	0.000	0.000	0.000
297	A	303	LEU	0	-0.023	0.007	63.603	0.000	0.000	0.000	0.000	0.000
298	A	304	GLY	0	0.052	0.021	63.451	0.000	0.000	0.000	0.000	0.000
299	A	305	ASP	-1	-0.828	-0.890	58.193	-0.005	-0.005	0.000	0.000	0.000
300	A	307	PRO	0	0.042	0.024	53.699	0.000	0.000	0.000	0.000	0.000
301	A	308	LYS	1	0.900	0.945	55.040	-0.002	-0.002	0.000	0.000	0.000
302	A	309	TYR	0	-0.004	0.003	55.345	0.001	0.001	0.000	0.000	0.000
303	A	310	ILE	0	-0.030	-0.022	51.163	0.000	0.000	0.000	0.000	0.000
304	A	311	LYS	1	0.952	0.975	55.251	-0.009	-0.009	0.000	0.000	0.000
305	A	312	SER	0	0.023	0.004	49.576	0.001	0.001	0.000	0.000	0.000
306	A	313	GLY	0	0.053	0.041	49.469	-0.001	-0.001	0.000	0.000	0.000
307	A	314	GLN	0	0.019	-0.007	44.970	-0.001	-0.001	0.000	0.000	0.000
308	A	315	LEU	0	0.028	0.026	44.833	0.001	0.001	0.000	0.000	0.000
309	A	316	LYS	1	0.887	0.929	39.297	-0.012	-0.012	0.000	0.000	0.000
310	A	317	LEU	0	-0.002	0.008	38.569	0.001	0.001	0.000	0.000	0.000
311	A	318	ALA	0	0.029	0.009	33.952	0.000	0.000	0.000	0.000	0.000
312	A	319	THR	0	-0.026	-0.015	34.538	-0.002	-0.002	0.000	0.000	0.000
313	A	320	GLY	0	0.018	0.026	30.350	-0.004	-0.004	0.000	0.000	0.000
314	A	321	LEU	0	-0.018	-0.006	23.990	0.002	0.002	0.000	0.000	0.000
315	A	322	ARG	1	0.853	0.880	26.929	-0.044	-0.044	0.000	0.000	0.000
316	A	323	ASN	0	-0.009	-0.002	25.908	0.003	0.003	0.000	0.000	0.000
317	A	324	VAL	0	-0.021	-0.013	22.168	0.004	0.004	0.000	0.000	0.000
318	A	325	PRO	0	0.002	-0.010	22.194	-0.003	-0.003	0.000	0.000	0.000
319	A	326	ALA	0	0.014	0.016	17.393	0.004	0.004	0.000	0.000	0.000
320	A	327	ILE	0	-0.004	0.006	13.909	0.013	0.013	0.000	0.000	0.000

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