FMO DATABASE

FMODB ID: KGGL3

Calculation Name: 5VI4-C-Xray372

Preferred Name:

Target Type:

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

ligand 3-letter code: NAG

PDB ID: 5VI4

Chain ID: C

ChEMBL ID:

UniProt ID: Q61730

Base Structure: X-ray

Registration Date: 2023-09-21

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	311
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4313215.976607
FMO2-HF: Nuclear repulsion	4182763.086579
FMO2-HF: Total energy	-130452.890028
FMO2-MP2: Total energy	-130828.506214

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(C:23:ARG)

Summations of interaction energy for fragment #1(C:23:ARG)

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.
-95.75	-94.898	15.601	-8.553	-7.899	-0.093

Interaction energy analysis for fragmet #1(C:23:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.950 / q_NPA : 0.969

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	C	25	ASP	-1	-0.734	-0.829	1.807	-88.221	-88.988	15.466	-7.884	-6.814	-0.087
4	C	26	ASP	-1	-0.819	-0.944	2.921	-52.350	-50.931	0.137	-0.621	-0.936	-0.006
5	C	27	TRP	0	-0.052	-0.011	4.526	3.072	3.148	-0.001	-0.009	-0.065	0.000
6	C	28	GLY	0	-0.011	0.014	7.167	3.023	3.023	0.000	0.000	0.000	0.000
7	C	29	LEU	0	-0.033	-0.032	8.567	0.379	0.379	0.000	0.000	0.000	0.000
8	C	30	ASP	-1	-0.803	-0.877	12.179	-16.913	-16.913	0.000	0.000	0.000	0.000
9	C	31	THR	0	-0.013	-0.035	14.801	1.105	1.105	0.000	0.000	0.000	0.000
10	C	32	MET	0	-0.042	-0.021	17.054	-0.236	-0.236	0.000	0.000	0.000	0.000
11	C	33	ARG	1	0.931	0.964	19.066	12.912	12.912	0.000	0.000	0.000	0.000
12	C	34	GLN	0	0.005	-0.013	21.537	-0.954	-0.954	0.000	0.000	0.000	0.000
13	C	35	ILE	0	-0.013	-0.004	21.315	0.592	0.592	0.000	0.000	0.000	0.000
14	C	36	GLN	0	-0.056	-0.040	23.898	0.174	0.174	0.000	0.000	0.000	0.000
15	C	37	VAL	0	-0.007	-0.004	26.502	0.144	0.144	0.000	0.000	0.000	0.000
16	C	38	PHE	0	-0.010	-0.012	29.040	0.048	0.048	0.000	0.000	0.000	0.000
17	C	39	GLU	-1	-0.790	-0.903	31.958	-9.324	-9.324	0.000	0.000	0.000	0.000
18	C	40	ASP	-1	-0.913	-0.963	33.176	-8.940	-8.940	0.000	0.000	0.000	0.000
19	C	41	GLU	-1	-0.764	-0.831	33.566	-8.363	-8.363	0.000	0.000	0.000	0.000
20	C	42	PRO	0	-0.054	-0.014	31.463	-0.390	-0.390	0.000	0.000	0.000	0.000
21	C	43	ALA	0	0.002	0.004	28.035	0.122	0.122	0.000	0.000	0.000	0.000
22	C	44	ARG	1	0.830	0.921	25.973	10.377	10.377	0.000	0.000	0.000	0.000
23	C	45	ILE	0	-0.006	0.006	20.776	0.155	0.155	0.000	0.000	0.000	0.000
24	C	46	LYS	1	0.811	0.886	20.629	13.076	13.076	0.000	0.000	0.000	0.000
25	C	47	CYS	0	-0.087	-0.016	12.264	0.241	0.241	0.000	0.000	0.000	0.000
26	C	48	PRO	0	0.069	0.027	15.000	0.251	0.251	0.000	0.000	0.000	0.000
27	C	49	LEU	0	-0.003	-0.015	10.646	0.174	0.174	0.000	0.000	0.000	0.000
28	C	50	PHE	0	-0.037	-0.041	14.744	-0.055	-0.055	0.000	0.000	0.000	0.000
29	C	51	GLU	-1	-0.843	-0.892	18.029	-12.827	-12.827	0.000	0.000	0.000	0.000
30	C	52	HIS	0	-0.075	-0.039	16.682	1.253	1.253	0.000	0.000	0.000	0.000
31	C	53	PHE	0	-0.008	0.005	12.631	-0.581	-0.581	0.000	0.000	0.000	0.000
32	C	54	LEU	0	-0.029	0.000	11.705	-0.549	-0.549	0.000	0.000	0.000	0.000
33	C	55	LYS	1	0.933	0.976	15.636	19.026	19.026	0.000	0.000	0.000	0.000
34	C	56	TYR	0	0.006	-0.004	15.461	0.411	0.411	0.000	0.000	0.000	0.000
35	C	57	ASN	0	0.121	0.072	18.913	-0.538	-0.538	0.000	0.000	0.000	0.000
36	C	58	TYR	0	0.001	-0.017	19.492	-0.218	-0.218	0.000	0.000	0.000	0.000
37	C	59	SER	0	-0.002	0.001	21.448	-0.129	-0.129	0.000	0.000	0.000	0.000
38	C	60	THR	0	0.017	-0.010	21.940	-0.191	-0.191	0.000	0.000	0.000	0.000
39	C	61	ALA	0	0.043	0.040	17.636	-0.137	-0.137	0.000	0.000	0.000	0.000
40	C	62	HIS	0	0.035	0.028	18.576	-0.527	-0.527	0.000	0.000	0.000	0.000
41	C	63	SER	0	-0.088	-0.056	20.388	0.284	0.284	0.000	0.000	0.000	0.000
42	C	64	SER	0	-0.044	-0.026	18.157	0.309	0.309	0.000	0.000	0.000	0.000
43	C	65	GLY	0	-0.002	0.006	17.473	-0.594	-0.594	0.000	0.000	0.000	0.000
44	C	66	LEU	0	-0.071	-0.022	13.366	-0.737	-0.737	0.000	0.000	0.000	0.000
45	C	67	THR	0	-0.003	-0.011	13.842	1.086	1.086	0.000	0.000	0.000	0.000
46	C	68	LEU	0	0.022	0.023	13.597	-1.493	-1.493	0.000	0.000	0.000	0.000
47	C	69	ILE	0	-0.070	-0.033	9.042	1.502	1.502	0.000	0.000	0.000	0.000
48	C	70	TRP	0	0.052	0.006	13.186	-1.213	-1.213	0.000	0.000	0.000	0.000
49	C	71	TYR	0	-0.021	-0.013	9.321	0.122	0.122	0.000	0.000	0.000	0.000
50	C	72	TRP	0	-0.001	0.005	13.561	0.508	0.508	0.000	0.000	0.000	0.000
51	C	73	THR	0	0.044	0.034	14.376	-0.659	-0.659	0.000	0.000	0.000	0.000
52	C	74	ARG	1	0.796	0.876	16.865	12.986	12.986	0.000	0.000	0.000	0.000
53	C	75	GLN	0	0.018	-0.015	20.319	0.084	0.084	0.000	0.000	0.000	0.000
54	C	76	ASP	-1	-0.837	-0.872	21.979	-12.887	-12.887	0.000	0.000	0.000	0.000
55	C	77	ARG	1	0.777	0.878	19.634	14.195	14.195	0.000	0.000	0.000	0.000
56	C	78	ASP	-1	-0.876	-0.938	16.961	-16.774	-16.774	0.000	0.000	0.000	0.000
57	C	79	LEU	0	-0.042	-0.018	14.026	-1.464	-1.464	0.000	0.000	0.000	0.000
58	C	80	GLU	-1	-0.866	-0.908	10.467	-25.963	-25.963	0.000	0.000	0.000	0.000
59	C	81	GLU	-1	-0.863	-0.913	13.553	-14.892	-14.892	0.000	0.000	0.000	0.000
60	C	82	PRO	0	-0.042	-0.027	13.112	-0.585	-0.585	0.000	0.000	0.000	0.000
61	C	83	ILE	0	0.038	0.022	14.481	1.050	1.050	0.000	0.000	0.000	0.000
62	C	84	ASN	0	0.034	0.015	17.589	0.017	0.017	0.000	0.000	0.000	0.000
63	C	85	PHE	0	-0.027	-0.014	16.759	0.562	0.562	0.000	0.000	0.000	0.000
64	C	86	ARG	1	0.872	0.927	17.934	14.093	14.093	0.000	0.000	0.000	0.000
65	C	87	LEU	0	-0.013	0.014	24.332	0.388	0.388	0.000	0.000	0.000	0.000
66	C	88	PRO	0	0.023	0.007	26.551	0.083	0.083	0.000	0.000	0.000	0.000
67	C	89	GLU	-1	-0.794	-0.907	30.231	-8.815	-8.815	0.000	0.000	0.000	0.000
68	C	90	ASN	0	-0.044	-0.001	27.612	-0.103	-0.103	0.000	0.000	0.000	0.000
69	C	91	ARG	1	0.766	0.853	26.389	10.892	10.892	0.000	0.000	0.000	0.000
70	C	92	ILE	0	0.019	0.023	21.946	-0.116	-0.116	0.000	0.000	0.000	0.000
71	C	93	SER	0	-0.007	0.000	23.479	0.014	0.014	0.000	0.000	0.000	0.000
72	C	94	LYS	1	0.903	0.947	17.033	15.436	15.436	0.000	0.000	0.000	0.000
73	C	95	GLU	-1	-0.835	-0.909	22.130	-10.525	-10.525	0.000	0.000	0.000	0.000
74	C	96	LYS	1	0.926	0.966	22.414	11.613	11.613	0.000	0.000	0.000	0.000
75	C	97	ASP	-1	-0.859	-0.948	19.948	-14.079	-14.079	0.000	0.000	0.000	0.000
76	C	98	VAL	0	-0.035	-0.009	20.144	-0.588	-0.588	0.000	0.000	0.000	0.000
77	C	99	LEU	0	-0.011	0.005	19.280	-0.045	-0.045	0.000	0.000	0.000	0.000
78	C	100	TRP	0	-0.025	-0.041	22.156	0.340	0.340	0.000	0.000	0.000	0.000
79	C	101	PHE	0	-0.017	-0.005	22.406	-0.257	-0.257	0.000	0.000	0.000	0.000
80	C	102	ARG	1	0.799	0.900	27.403	10.728	10.728	0.000	0.000	0.000	0.000
81	C	103	PRO	0	0.028	0.013	30.598	0.132	0.132	0.000	0.000	0.000	0.000
82	C	104	THR	0	0.015	-0.020	27.754	-0.501	-0.501	0.000	0.000	0.000	0.000
83	C	105	LEU	0	-0.017	-0.011	28.847	0.378	0.378	0.000	0.000	0.000	0.000
84	C	106	LEU	0	0.063	0.035	28.738	-0.471	-0.471	0.000	0.000	0.000	0.000
85	C	107	GLN	0	0.004	-0.018	26.841	-0.288	-0.288	0.000	0.000	0.000	0.000
86	C	108	ASP	-1	-0.698	-0.811	24.465	-12.352	-12.352	0.000	0.000	0.000	0.000
87	C	109	THR	0	0.010	0.020	23.183	-0.636	-0.636	0.000	0.000	0.000	0.000
88	C	110	GLY	0	0.043	0.015	20.332	-0.005	-0.005	0.000	0.000	0.000	0.000
89	C	111	GLN	0	-0.041	0.000	11.850	0.713	0.713	0.000	0.000	0.000	0.000
90	C	112	TYR	0	-0.020	-0.035	16.344	-0.325	-0.325	0.000	0.000	0.000	0.000
91	C	113	THR	0	-0.029	-0.048	10.014	-0.780	-0.780	0.000	0.000	0.000	0.000
92	C	115	MET	0	0.073	0.018	6.070	-2.001	-2.001	0.000	0.000	0.000	0.000
93	C	116	LEU	0	0.001	0.020	11.061	2.116	2.116	0.000	0.000	0.000	0.000
94	C	117	ARG	1	0.876	0.922	4.125	31.372	31.496	-0.001	-0.039	-0.084	0.000
95	C	118	ASN	0	0.049	0.032	9.277	2.386	2.386	0.000	0.000	0.000	0.000
96	C	119	THR	0	-0.006	-0.008	8.203	-2.354	-2.354	0.000	0.000	0.000	0.000
97	C	120	THR	0	0.008	-0.003	7.777	-1.886	-1.886	0.000	0.000	0.000	0.000
98	C	121	TYR	0	-0.010	-0.016	8.990	0.272	0.272	0.000	0.000	0.000	0.000
99	C	123	SER	0	-0.002	-0.012	7.152	-1.239	-1.239	0.000	0.000	0.000	0.000
100	C	124	LYS	1	0.819	0.905	5.063	45.102	45.102	0.000	0.000	0.000	0.000
101	C	125	VAL	0	0.031	0.022	8.030	-1.646	-1.646	0.000	0.000	0.000	0.000
102	C	126	ALA	0	-0.001	0.012	10.235	0.707	0.707	0.000	0.000	0.000	0.000
103	C	127	PHE	0	0.011	-0.002	12.458	0.386	0.386	0.000	0.000	0.000	0.000
104	C	128	PRO	0	0.025	0.029	16.008	-0.080	-0.080	0.000	0.000	0.000	0.000
105	C	129	LEU	0	-0.018	-0.006	18.860	0.422	0.422	0.000	0.000	0.000	0.000
106	C	130	GLU	-1	-0.827	-0.909	22.129	-11.429	-11.429	0.000	0.000	0.000	0.000
107	C	131	VAL	0	-0.014	0.000	25.495	0.282	0.282	0.000	0.000	0.000	0.000
108	C	132	VAL	0	-0.059	-0.022	28.387	0.213	0.213	0.000	0.000	0.000	0.000
109	C	133	GLN	0	-0.009	-0.024	31.372	0.157	0.157	0.000	0.000	0.000	0.000
110	C	134	LYS	1	0.790	0.881	34.565	8.427	8.427	0.000	0.000	0.000	0.000
111	C	135	ASP	-1	-0.791	-0.882	37.840	-7.170	-7.170	0.000	0.000	0.000	0.000
112	C	136	SER	0	-0.012	-0.010	41.531	-0.029	-0.029	0.000	0.000	0.000	0.000
113	C	137	CYS	0	-0.072	-0.037	44.537	0.042	0.042	0.000	0.000	0.000	0.000
114	C	138	PHE	0	0.017	0.000	40.761	-0.051	-0.051	0.000	0.000	0.000	0.000
115	C	139	ASN	0	-0.066	-0.027	39.778	-0.233	-0.233	0.000	0.000	0.000	0.000
116	C	140	SER	0	0.029	0.001	35.576	-0.143	-0.143	0.000	0.000	0.000	0.000
117	C	141	ALA	0	0.018	0.018	32.272	0.066	0.066	0.000	0.000	0.000	0.000
118	C	142	MET	0	0.031	0.034	31.140	-0.423	-0.423	0.000	0.000	0.000	0.000
119	C	143	ARG	1	0.818	0.905	28.566	10.622	10.622	0.000	0.000	0.000	0.000
120	C	144	PHE	0	0.029	0.005	32.835	-0.135	-0.135	0.000	0.000	0.000	0.000
121	C	145	PRO	0	0.002	0.018	34.628	-0.019	-0.019	0.000	0.000	0.000	0.000
122	C	146	VAL	0	-0.008	-0.022	36.049	0.237	0.237	0.000	0.000	0.000	0.000
123	C	147	HIS	0	-0.034	-0.012	39.258	-0.222	-0.222	0.000	0.000	0.000	0.000
124	C	148	LYS	1	0.826	0.898	41.469	7.612	7.612	0.000	0.000	0.000	0.000
125	C	149	MET	0	-0.020	0.003	43.885	0.032	0.032	0.000	0.000	0.000	0.000
126	C	150	TYR	0	-0.007	-0.011	45.741	0.105	0.105	0.000	0.000	0.000	0.000
127	C	151	ILE	0	0.015	-0.003	50.199	0.039	0.039	0.000	0.000	0.000	0.000
128	C	152	GLU	-1	-0.948	-0.989	53.374	-5.405	-5.405	0.000	0.000	0.000	0.000
129	C	153	HIS	0	-0.026	-0.002	52.340	0.137	0.137	0.000	0.000	0.000	0.000
130	C	154	GLY	0	-0.035	-0.019	53.849	-0.082	-0.082	0.000	0.000	0.000	0.000
131	C	155	ILE	0	-0.013	-0.003	52.963	-0.049	-0.049	0.000	0.000	0.000	0.000
132	C	156	HIS	0	0.026	0.023	46.615	-0.217	-0.217	0.000	0.000	0.000	0.000
133	C	157	LYS	1	0.805	0.886	47.122	6.506	6.506	0.000	0.000	0.000	0.000
134	C	158	ILE	0	-0.025	0.015	43.311	-0.133	-0.133	0.000	0.000	0.000	0.000
135	C	159	THR	0	0.008	-0.011	40.831	0.177	0.177	0.000	0.000	0.000	0.000
136	C	160	CYS	0	-0.050	0.008	40.188	-0.057	-0.057	0.000	0.000	0.000	0.000
137	C	161	PRO	0	0.027	0.018	35.304	-0.100	-0.100	0.000	0.000	0.000	0.000
138	C	162	ASN	0	0.020	-0.007	29.503	-0.055	-0.055	0.000	0.000	0.000	0.000
139	C	163	VAL	0	0.062	0.026	33.765	-0.070	-0.070	0.000	0.000	0.000	0.000
140	C	164	ASP	-1	-0.846	-0.923	33.644	-8.839	-8.839	0.000	0.000	0.000	0.000
141	C	165	GLY	0	-0.020	-0.013	32.703	-0.366	-0.366	0.000	0.000	0.000	0.000
142	C	166	TYR	0	-0.013	0.003	29.983	-0.324	-0.324	0.000	0.000	0.000	0.000
143	C	167	PHE	0	0.018	0.003	34.198	0.056	0.056	0.000	0.000	0.000	0.000
144	C	168	PRO	0	-0.003	0.009	37.029	-0.034	-0.034	0.000	0.000	0.000	0.000
145	C	169	SER	0	0.041	-0.004	38.741	0.092	0.092	0.000	0.000	0.000	0.000
146	C	170	SER	0	-0.021	0.000	41.992	0.108	0.108	0.000	0.000	0.000	0.000
147	C	171	VAL	0	-0.025	-0.007	40.572	0.197	0.197	0.000	0.000	0.000	0.000
148	C	172	LYS	1	0.966	0.987	43.109	6.402	6.402	0.000	0.000	0.000	0.000
149	C	173	PRO	0	-0.018	0.006	42.401	0.079	0.079	0.000	0.000	0.000	0.000
150	C	174	SER	0	-0.019	-0.015	44.546	0.236	0.236	0.000	0.000	0.000	0.000
151	C	175	VAL	0	-0.048	-0.039	43.814	-0.200	-0.200	0.000	0.000	0.000	0.000
152	C	176	THR	0	0.013	0.029	45.750	0.160	0.160	0.000	0.000	0.000	0.000
153	C	177	TRP	0	-0.010	-0.020	43.172	-0.245	-0.245	0.000	0.000	0.000	0.000
154	C	178	TYR	0	-0.009	-0.024	45.731	0.073	0.073	0.000	0.000	0.000	0.000
155	C	179	LYS	1	0.870	0.942	46.960	6.173	6.173	0.000	0.000	0.000	0.000
156	C	180	GLY	0	-0.026	-0.013	46.068	0.121	0.121	0.000	0.000	0.000	0.000
157	C	182	THR	0	-0.022	0.002	48.377	0.034	0.034	0.000	0.000	0.000	0.000
158	C	183	GLU	-1	-0.853	-0.914	50.356	-6.393	-6.393	0.000	0.000	0.000	0.000
159	C	184	ILE	0	-0.058	-0.026	49.564	0.116	0.116	0.000	0.000	0.000	0.000
160	C	185	VAL	0	-0.005	0.008	52.454	-0.067	-0.067	0.000	0.000	0.000	0.000
161	C	186	ASP	-1	-0.936	-0.988	55.040	-5.519	-5.519	0.000	0.000	0.000	0.000
162	C	187	PHE	0	-0.011	-0.010	52.433	-0.002	-0.002	0.000	0.000	0.000	0.000
163	C	188	HIS	0	0.045	0.020	57.488	-0.012	-0.012	0.000	0.000	0.000	0.000
164	C	189	ASN	0	-0.048	-0.029	55.947	0.027	0.027	0.000	0.000	0.000	0.000
165	C	190	VAL	0	-0.024	-0.020	51.597	-0.099	-0.099	0.000	0.000	0.000	0.000
166	C	191	LEU	0	0.036	0.030	53.120	0.092	0.092	0.000	0.000	0.000	0.000
167	C	192	PRO	0	0.004	0.017	50.164	-0.126	-0.126	0.000	0.000	0.000	0.000
168	C	193	GLU	-1	-0.792	-0.876	49.524	-6.097	-6.097	0.000	0.000	0.000	0.000
169	C	194	GLY	0	0.008	0.001	47.984	-0.113	-0.113	0.000	0.000	0.000	0.000
170	C	195	MET	0	0.026	0.020	40.192	-0.073	-0.073	0.000	0.000	0.000	0.000
171	C	196	GLN	0	-0.019	-0.008	43.722	-0.020	-0.020	0.000	0.000	0.000	0.000
172	C	197	LEU	0	0.018	0.025	46.259	0.099	0.099	0.000	0.000	0.000	0.000
173	C	198	SER	0	0.001	-0.027	48.360	-0.108	-0.108	0.000	0.000	0.000	0.000
174	C	199	PHE	0	-0.009	-0.022	47.794	0.058	0.058	0.000	0.000	0.000	0.000
175	C	200	PHE	0	0.011	0.001	52.557	-0.016	-0.016	0.000	0.000	0.000	0.000
176	C	201	ILE	0	0.052	0.019	55.885	0.050	0.050	0.000	0.000	0.000	0.000
177	C	202	PRO	0	-0.011	0.012	51.654	0.024	0.024	0.000	0.000	0.000	0.000
178	C	203	LEU	0	0.083	0.049	53.756	0.058	0.058	0.000	0.000	0.000	0.000
179	C	204	VAL	0	0.039	0.010	52.951	-0.118	-0.118	0.000	0.000	0.000	0.000
180	C	205	SER	0	0.023	0.004	52.811	-0.106	-0.106	0.000	0.000	0.000	0.000
181	C	206	ASN	0	-0.028	-0.010	51.498	0.027	0.027	0.000	0.000	0.000	0.000
182	C	207	ASN	0	0.042	0.049	48.514	-0.253	-0.253	0.000	0.000	0.000	0.000
183	C	208	GLY	0	0.016	0.005	46.799	0.131	0.131	0.000	0.000	0.000	0.000
184	C	209	GLN	0	-0.024	-0.018	40.806	0.004	0.004	0.000	0.000	0.000	0.000
185	C	210	TYR	0	-0.001	-0.032	43.655	0.245	0.245	0.000	0.000	0.000	0.000
186	C	211	THR	0	-0.018	-0.021	41.176	-0.186	-0.186	0.000	0.000	0.000	0.000
187	C	213	VAL	0	0.059	0.013	41.239	-0.232	-0.232	0.000	0.000	0.000	0.000
188	C	214	VAL	0	-0.013	0.002	39.802	0.205	0.205	0.000	0.000	0.000	0.000
189	C	215	THR	0	0.008	-0.016	40.723	-0.145	-0.145	0.000	0.000	0.000	0.000
190	C	216	TYR	0	-0.027	-0.026	34.962	0.155	0.155	0.000	0.000	0.000	0.000
191	C	217	PRO	0	0.025	0.022	40.514	-0.117	-0.117	0.000	0.000	0.000	0.000
192	C	218	GLU	-1	-0.797	-0.894	33.413	-9.346	-9.346	0.000	0.000	0.000	0.000
193	C	219	ASN	0	-0.062	-0.048	34.404	0.096	0.096	0.000	0.000	0.000	0.000
194	C	220	GLY	0	0.004	0.012	38.046	0.028	0.028	0.000	0.000	0.000	0.000
195	C	221	ARG	1	0.757	0.857	31.887	9.287	9.287	0.000	0.000	0.000	0.000
196	C	222	LEU	0	-0.027	-0.021	39.348	0.106	0.106	0.000	0.000	0.000	0.000
197	C	223	PHE	0	-0.007	-0.001	33.827	-0.146	-0.146	0.000	0.000	0.000	0.000
198	C	224	HIS	0	0.072	0.034	38.129	0.250	0.250	0.000	0.000	0.000	0.000
199	C	225	LEU	0	-0.035	-0.012	34.151	-0.273	-0.273	0.000	0.000	0.000	0.000
200	C	226	THR	0	-0.025	-0.033	37.391	0.292	0.292	0.000	0.000	0.000	0.000
201	C	227	ARG	1	0.817	0.893	33.039	8.882	8.882	0.000	0.000	0.000	0.000
202	C	228	THR	0	0.015	0.023	37.464	0.262	0.262	0.000	0.000	0.000	0.000
203	C	229	VAL	0	-0.008	0.000	37.886	-0.259	-0.259	0.000	0.000	0.000	0.000
204	C	230	THR	0	0.025	0.026	39.771	0.202	0.202	0.000	0.000	0.000	0.000
205	C	231	VAL	0	-0.004	0.012	41.790	-0.073	-0.073	0.000	0.000	0.000	0.000
206	C	232	LYS	1	0.823	0.907	43.978	6.867	6.867	0.000	0.000	0.000	0.000
207	C	233	VAL	0	0.016	0.004	45.824	-0.045	-0.045	0.000	0.000	0.000	0.000
208	C	234	VAL	0	-0.059	-0.029	45.893	-0.004	-0.004	0.000	0.000	0.000	0.000
209	C	235	GLY	0	0.047	0.019	49.187	0.098	0.098	0.000	0.000	0.000	0.000
210	C	236	SER	0	-0.005	-0.023	50.410	-0.139	-0.139	0.000	0.000	0.000	0.000
211	C	237	PRO	0	0.041	0.003	49.532	0.053	0.053	0.000	0.000	0.000	0.000
212	C	238	LYS	1	0.843	0.917	52.135	5.449	5.449	0.000	0.000	0.000	0.000
213	C	239	ASP	-1	-0.816	-0.874	55.448	-5.454	-5.454	0.000	0.000	0.000	0.000
214	C	240	ALA	0	-0.019	0.004	52.300	0.033	0.033	0.000	0.000	0.000	0.000
215	C	241	LEU	0	0.028	0.020	54.224	0.056	0.056	0.000	0.000	0.000	0.000
216	C	242	PRO	0	0.030	0.016	53.840	-0.131	-0.131	0.000	0.000	0.000	0.000
217	C	243	PRO	0	-0.021	0.007	52.062	0.068	0.068	0.000	0.000	0.000	0.000
218	C	244	GLN	0	-0.053	-0.030	54.634	0.197	0.197	0.000	0.000	0.000	0.000
219	C	245	ILE	0	0.004	0.006	56.754	-0.049	-0.049	0.000	0.000	0.000	0.000
220	C	246	TYR	0	-0.009	-0.007	56.869	0.129	0.129	0.000	0.000	0.000	0.000
221	C	247	SER	0	-0.049	-0.023	59.554	0.162	0.162	0.000	0.000	0.000	0.000
222	C	248	PRO	0	0.075	0.037	58.796	-0.108	-0.108	0.000	0.000	0.000	0.000
223	C	249	ASN	0	-0.007	-0.023	61.945	0.062	0.062	0.000	0.000	0.000	0.000
224	C	250	ASP	-1	-0.786	-0.892	65.045	-4.563	-4.563	0.000	0.000	0.000	0.000
225	C	251	ARG	1	0.921	0.966	68.515	4.478	4.478	0.000	0.000	0.000	0.000
226	C	252	VAL	0	-0.023	0.006	64.727	0.031	0.031	0.000	0.000	0.000	0.000
227	C	253	VAL	0	0.006	0.000	67.649	-0.024	-0.024	0.000	0.000	0.000	0.000
228	C	254	TYR	0	-0.009	-0.014	62.959	-0.026	-0.026	0.000	0.000	0.000	0.000
229	C	255	GLU	-1	-0.784	-0.880	67.363	-4.408	-4.408	0.000	0.000	0.000	0.000
230	C	256	LYS	1	0.806	0.876	65.862	4.720	4.720	0.000	0.000	0.000	0.000
231	C	257	GLU	-1	-0.797	-0.837	69.248	-4.340	-4.340	0.000	0.000	0.000	0.000
232	C	258	PRO	0	-0.023	-0.004	71.920	0.036	0.036	0.000	0.000	0.000	0.000
233	C	259	GLY	0	0.031	0.023	71.553	0.040	0.040	0.000	0.000	0.000	0.000
234	C	260	GLU	-1	-0.890	-0.909	68.144	-4.665	-4.665	0.000	0.000	0.000	0.000
235	C	261	GLU	-1	-0.787	-0.870	61.643	-5.268	-5.268	0.000	0.000	0.000	0.000
236	C	262	LEU	0	0.029	0.021	61.260	0.040	0.040	0.000	0.000	0.000	0.000
237	C	263	VAL	0	0.012	0.010	58.110	-0.094	-0.094	0.000	0.000	0.000	0.000
238	C	264	ILE	0	0.013	0.017	58.553	0.097	0.097	0.000	0.000	0.000	0.000
239	C	265	PRO	0	0.000	0.013	56.572	-0.123	-0.123	0.000	0.000	0.000	0.000
240	C	266	CYS	0	-0.042	0.010	54.647	-0.047	-0.047	0.000	0.000	0.000	0.000
241	C	267	LYS	1	0.886	0.949	54.868	5.463	5.463	0.000	0.000	0.000	0.000
242	C	268	VAL	0	0.025	0.006	53.217	0.118	0.118	0.000	0.000	0.000	0.000
243	C	269	TYR	0	-0.035	-0.016	53.370	-0.086	-0.086	0.000	0.000	0.000	0.000
244	C	270	PHE	0	0.004	-0.005	50.148	0.032	0.032	0.000	0.000	0.000	0.000
245	C	271	SER	0	0.010	0.010	51.359	-0.035	-0.035	0.000	0.000	0.000	0.000
246	C	272	PHE	0	-0.018	0.002	44.073	-0.136	-0.136	0.000	0.000	0.000	0.000
247	C	273	ILE	0	-0.028	-0.025	46.524	0.101	0.101	0.000	0.000	0.000	0.000
248	C	274	MET	0	-0.042	-0.021	40.530	-0.011	-0.011	0.000	0.000	0.000	0.000
249	C	275	ASP	-1	-0.907	-0.941	39.797	-7.980	-7.980	0.000	0.000	0.000	0.000
250	C	276	SER	0	-0.035	-0.043	42.000	0.038	0.038	0.000	0.000	0.000	0.000
251	C	277	HIS	0	-0.008	-0.012	39.447	-0.024	-0.024	0.000	0.000	0.000	0.000
252	C	278	ASN	0	-0.023	-0.021	43.635	0.158	0.158	0.000	0.000	0.000	0.000
253	C	279	GLU	-1	-0.873	-0.916	45.076	-7.055	-7.055	0.000	0.000	0.000	0.000
254	C	280	VAL	0	-0.008	-0.028	47.321	0.163	0.163	0.000	0.000	0.000	0.000
255	C	281	TRP	0	-0.061	-0.010	48.767	-0.183	-0.183	0.000	0.000	0.000	0.000
256	C	282	TRP	0	0.017	-0.007	50.728	0.182	0.182	0.000	0.000	0.000	0.000
257	C	283	THR	0	-0.119	-0.070	52.431	-0.092	-0.092	0.000	0.000	0.000	0.000
258	C	284	ILE	0	-0.008	-0.004	54.928	0.103	0.103	0.000	0.000	0.000	0.000
259	C	285	ASP	-1	-0.782	-0.882	57.028	-5.318	-5.318	0.000	0.000	0.000	0.000
260	C	286	GLY	0	0.069	0.048	55.977	0.009	0.009	0.000	0.000	0.000	0.000
261	C	287	LYS	1	0.881	0.931	47.745	6.375	6.375	0.000	0.000	0.000	0.000
262	C	288	LYS	1	1.042	1.036	47.932	6.630	6.630	0.000	0.000	0.000	0.000
263	C	299	ASN	0	-0.047	-0.035	48.614	-0.139	-0.139	0.000	0.000	0.000	0.000
264	C	300	GLU	-1	-0.789	-0.901	46.016	-6.504	-6.504	0.000	0.000	0.000	0.000
265	C	301	SER	0	-0.070	-0.032	47.484	-0.011	-0.011	0.000	0.000	0.000	0.000
266	C	302	VAL	0	0.002	0.002	45.155	0.079	0.079	0.000	0.000	0.000	0.000
267	C	303	SER	0	-0.027	-0.001	48.367	-0.058	-0.058	0.000	0.000	0.000	0.000
268	C	304	TYR	0	0.005	-0.026	44.214	-0.040	-0.040	0.000	0.000	0.000	0.000
269	C	305	SER	0	-0.035	-0.025	49.569	0.036	0.036	0.000	0.000	0.000	0.000
270	C	306	SER	0	0.028	0.004	50.208	-0.095	-0.095	0.000	0.000	0.000	0.000
271	C	307	THR	0	-0.051	-0.045	50.234	-0.082	-0.082	0.000	0.000	0.000	0.000
272	C	308	GLU	-1	-0.769	-0.879	44.096	-7.277	-7.277	0.000	0.000	0.000	0.000
273	C	309	ASP	-1	-0.754	-0.825	48.028	-6.135	-6.135	0.000	0.000	0.000	0.000
274	C	310	GLU	-1	-0.732	-0.811	45.354	-6.976	-6.976	0.000	0.000	0.000	0.000
275	C	311	THR	0	-0.078	-0.061	49.909	0.219	0.219	0.000	0.000	0.000	0.000
276	C	312	ARG	1	0.882	0.937	43.730	6.938	6.938	0.000	0.000	0.000	0.000
277	C	313	THR	0	-0.030	-0.034	50.816	0.212	0.212	0.000	0.000	0.000	0.000
278	C	314	GLN	0	-0.004	0.006	48.755	-0.007	-0.007	0.000	0.000	0.000	0.000
279	C	315	ILE	0	-0.014	-0.011	51.910	0.145	0.145	0.000	0.000	0.000	0.000
280	C	316	LEU	0	0.015	0.025	52.927	-0.120	-0.120	0.000	0.000	0.000	0.000
281	C	317	SER	0	-0.035	-0.070	54.868	0.139	0.139	0.000	0.000	0.000	0.000
282	C	318	ILE	0	0.010	0.013	55.437	-0.130	-0.130	0.000	0.000	0.000	0.000
283	C	319	LYS	1	0.840	0.893	57.364	5.437	5.437	0.000	0.000	0.000	0.000
284	C	320	LYS	1	0.818	0.873	59.793	4.798	4.798	0.000	0.000	0.000	0.000
285	C	321	VAL	0	-0.029	0.009	61.184	0.091	0.091	0.000	0.000	0.000	0.000
286	C	322	THR	0	0.040	-0.001	63.989	0.021	0.021	0.000	0.000	0.000	0.000
287	C	323	PRO	0	0.031	0.030	64.710	0.069	0.069	0.000	0.000	0.000	0.000
288	C	324	GLU	-1	-0.925	-0.988	64.813	-4.875	-4.875	0.000	0.000	0.000	0.000
289	C	325	ASP	-1	-0.866	-0.938	61.224	-5.247	-5.247	0.000	0.000	0.000	0.000
290	C	326	LEU	0	-0.037	0.002	63.760	-0.047	-0.047	0.000	0.000	0.000	0.000
291	C	327	ARG	1	0.902	0.962	66.223	4.699	4.699	0.000	0.000	0.000	0.000
292	C	328	ARG	1	0.778	0.898	58.673	5.333	5.333	0.000	0.000	0.000	0.000
293	C	329	ASN	0	-0.014	-0.010	62.327	0.001	0.001	0.000	0.000	0.000	0.000
294	C	330	TYR	0	-0.017	-0.033	59.319	-0.137	-0.137	0.000	0.000	0.000	0.000
295	C	331	VAL	0	0.011	0.009	58.066	0.101	0.101	0.000	0.000	0.000	0.000
296	C	333	HIS	0	0.026	0.008	53.181	0.113	0.113	0.000	0.000	0.000	0.000
297	C	334	ALA	0	0.014	-0.005	51.577	-0.102	-0.102	0.000	0.000	0.000	0.000
298	C	335	ARG	1	0.776	0.866	47.120	6.660	6.660	0.000	0.000	0.000	0.000
299	C	336	ASN	0	0.070	0.025	48.142	-0.041	-0.041	0.000	0.000	0.000	0.000
300	C	337	THR	0	0.021	0.023	46.390	0.046	0.046	0.000	0.000	0.000	0.000
301	C	338	LYS	1	0.806	0.903	48.967	5.998	5.998	0.000	0.000	0.000	0.000
302	C	339	GLY	0	-0.016	-0.002	52.148	0.149	0.149	0.000	0.000	0.000	0.000
303	C	340	GLU	-1	-0.833	-0.911	52.013	-6.258	-6.258	0.000	0.000	0.000	0.000
304	C	341	ALA	0	-0.027	-0.004	54.353	0.125	0.125	0.000	0.000	0.000	0.000
305	C	342	GLU	-1	-0.843	-0.917	56.033	-5.673	-5.673	0.000	0.000	0.000	0.000
306	C	343	GLN	0	-0.062	-0.036	58.549	0.116	0.116	0.000	0.000	0.000	0.000
307	C	344	ALA	0	0.039	0.031	60.318	-0.070	-0.070	0.000	0.000	0.000	0.000
308	C	345	ALA	0	-0.022	-0.017	61.535	0.044	0.044	0.000	0.000	0.000	0.000
309	C	346	LYS	1	0.821	0.899	63.468	4.581	4.581	0.000	0.000	0.000	0.000
310	C	347	VAL	0	-0.021	-0.007	63.414	0.030	0.030	0.000	0.000	0.000	0.000
311	C	348	LYS	1	0.771	0.825	66.713	4.345	4.345	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:23:ARG)