FMO DATABASE

FMODB ID: QVVGY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4308753.304785
FMO2-HF: Nuclear repulsion	4178301.323318
FMO2-HF: Total energy	-130451.981467
FMO2-MP2: Total energy	-130827.618108

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.
-89.93	-88.211	14.471	-8.565	-7.624	-0.087

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 : 0.937 / q_NPA : 0.965

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	-0.832	-0.917	1.835	-94.332	-93.215	14.467	-8.452	-7.132	-0.086
4	C	26	ASP	-1	-0.832	-0.929	3.508	-35.959	-35.439	0.006	-0.108	-0.418	-0.001
5	C	27	TRP	0	-0.021	-0.010	5.011	1.449	1.495	-0.001	-0.001	-0.043	0.000
6	C	28	GLY	0	-0.014	0.011	7.582	2.794	2.794	0.000	0.000	0.000	0.000
7	C	29	LEU	0	-0.021	-0.023	9.158	0.008	0.008	0.000	0.000	0.000	0.000
8	C	30	ASP	-1	-0.810	-0.887	12.608	-16.494	-16.494	0.000	0.000	0.000	0.000
9	C	31	THR	0	-0.070	-0.051	15.221	1.298	1.298	0.000	0.000	0.000	0.000
10	C	32	MET	0	0.028	0.003	17.261	-0.564	-0.564	0.000	0.000	0.000	0.000
11	C	33	ARG	1	0.907	0.955	19.457	12.613	12.613	0.000	0.000	0.000	0.000
12	C	34	GLN	0	0.008	-0.012	21.786	-1.025	-1.025	0.000	0.000	0.000	0.000
13	C	35	ILE	0	-0.024	-0.005	22.211	0.554	0.554	0.000	0.000	0.000	0.000
14	C	36	GLN	0	-0.049	-0.039	24.721	0.125	0.125	0.000	0.000	0.000	0.000
15	C	37	VAL	0	-0.017	-0.010	27.154	0.216	0.216	0.000	0.000	0.000	0.000
16	C	38	PHE	0	0.010	-0.009	29.670	0.002	0.002	0.000	0.000	0.000	0.000
17	C	39	GLU	-1	-0.825	-0.921	32.326	-9.264	-9.264	0.000	0.000	0.000	0.000
18	C	40	ASP	-1	-0.937	-0.966	32.883	-8.766	-8.766	0.000	0.000	0.000	0.000
19	C	41	GLU	-1	-0.761	-0.849	33.197	-8.308	-8.308	0.000	0.000	0.000	0.000
20	C	42	PRO	0	-0.041	-0.018	31.307	-0.358	-0.358	0.000	0.000	0.000	0.000
21	C	43	ALA	0	0.003	0.007	28.291	0.081	0.081	0.000	0.000	0.000	0.000
22	C	44	ARG	1	0.845	0.938	26.421	10.150	10.150	0.000	0.000	0.000	0.000
23	C	45	ILE	0	0.005	0.012	21.091	0.119	0.119	0.000	0.000	0.000	0.000
24	C	46	LYS	1	0.816	0.883	21.494	12.969	12.969	0.000	0.000	0.000	0.000
25	C	47	CYS	0	-0.095	-0.002	13.119	0.090	0.090	0.000	0.000	0.000	0.000
26	C	48	PRO	0	0.067	0.027	15.573	0.322	0.322	0.000	0.000	0.000	0.000
27	C	49	LEU	0	-0.001	-0.025	11.142	0.158	0.158	0.000	0.000	0.000	0.000
28	C	50	PHE	0	-0.045	-0.042	15.217	-0.251	-0.251	0.000	0.000	0.000	0.000
29	C	51	GLU	-1	-0.809	-0.881	18.227	-12.928	-12.928	0.000	0.000	0.000	0.000
30	C	52	HIS	0	-0.083	-0.044	17.121	1.117	1.117	0.000	0.000	0.000	0.000
31	C	53	PHE	0	0.009	0.009	12.867	-0.577	-0.577	0.000	0.000	0.000	0.000
32	C	54	LEU	0	-0.057	-0.013	12.205	-0.739	-0.739	0.000	0.000	0.000	0.000
33	C	55	LYS	1	0.979	0.996	16.006	19.102	19.102	0.000	0.000	0.000	0.000
34	C	56	TYR	0	-0.036	-0.024	15.681	0.491	0.491	0.000	0.000	0.000	0.000
35	C	57	ASN	0	0.116	0.069	19.434	-0.036	-0.036	0.000	0.000	0.000	0.000
36	C	58	TYR	0	0.012	0.002	19.266	0.014	0.014	0.000	0.000	0.000	0.000
37	C	59	SER	0	-0.018	-0.007	21.712	-0.186	-0.186	0.000	0.000	0.000	0.000
38	C	60	THR	0	0.049	0.002	22.506	-0.253	-0.253	0.000	0.000	0.000	0.000
39	C	61	ALA	0	0.023	0.037	17.686	-0.119	-0.119	0.000	0.000	0.000	0.000
40	C	62	HIS	0	0.035	0.023	18.876	-0.520	-0.520	0.000	0.000	0.000	0.000
41	C	63	SER	0	-0.089	-0.063	20.494	0.372	0.372	0.000	0.000	0.000	0.000
42	C	64	SER	0	-0.053	-0.030	18.252	0.260	0.260	0.000	0.000	0.000	0.000
43	C	65	GLY	0	-0.019	0.007	17.585	-0.511	-0.511	0.000	0.000	0.000	0.000
44	C	66	LEU	0	-0.042	-0.019	13.273	-0.773	-0.773	0.000	0.000	0.000	0.000
45	C	67	THR	0	-0.012	-0.015	13.587	0.946	0.946	0.000	0.000	0.000	0.000
46	C	68	LEU	0	0.030	0.023	13.324	-1.423	-1.423	0.000	0.000	0.000	0.000
47	C	69	ILE	0	-0.066	-0.029	8.993	1.441	1.441	0.000	0.000	0.000	0.000
48	C	70	TRP	0	0.061	0.010	12.865	-1.229	-1.229	0.000	0.000	0.000	0.000
49	C	71	TYR	0	-0.018	-0.012	9.327	0.393	0.393	0.000	0.000	0.000	0.000
50	C	72	TRP	0	0.011	0.012	13.460	0.470	0.470	0.000	0.000	0.000	0.000
51	C	73	THR	0	0.044	0.029	14.616	-0.597	-0.597	0.000	0.000	0.000	0.000
52	C	74	ARG	1	0.780	0.865	17.012	12.728	12.728	0.000	0.000	0.000	0.000
53	C	75	GLN	0	0.028	0.000	20.691	0.039	0.039	0.000	0.000	0.000	0.000
54	C	76	ASP	-1	-0.863	-0.880	22.254	-12.729	-12.729	0.000	0.000	0.000	0.000
55	C	77	ARG	1	0.800	0.885	19.718	14.008	14.008	0.000	0.000	0.000	0.000
56	C	78	ASP	-1	-0.883	-0.937	17.514	-16.420	-16.420	0.000	0.000	0.000	0.000
57	C	79	LEU	0	-0.049	-0.023	14.151	-1.230	-1.230	0.000	0.000	0.000	0.000
58	C	80	GLU	-1	-0.895	-0.933	10.252	-25.740	-25.740	0.000	0.000	0.000	0.000
59	C	81	GLU	-1	-0.880	-0.922	13.695	-14.592	-14.592	0.000	0.000	0.000	0.000
60	C	82	PRO	0	-0.032	-0.026	13.437	-0.528	-0.528	0.000	0.000	0.000	0.000
61	C	83	ILE	0	0.028	0.022	14.583	0.876	0.876	0.000	0.000	0.000	0.000
62	C	84	ASN	0	-0.016	-0.008	17.473	0.097	0.097	0.000	0.000	0.000	0.000
63	C	85	PHE	0	0.016	-0.003	16.835	0.301	0.301	0.000	0.000	0.000	0.000
64	C	86	ARG	1	0.889	0.943	18.352	13.571	13.571	0.000	0.000	0.000	0.000
65	C	87	LEU	0	-0.024	0.009	24.175	0.343	0.343	0.000	0.000	0.000	0.000
66	C	88	PRO	0	0.024	0.003	26.817	0.075	0.075	0.000	0.000	0.000	0.000
67	C	89	GLU	-1	-0.865	-0.949	30.552	-8.557	-8.557	0.000	0.000	0.000	0.000
68	C	90	ASN	0	-0.062	-0.027	27.440	-0.110	-0.110	0.000	0.000	0.000	0.000
69	C	91	ARG	1	0.809	0.898	25.975	10.933	10.933	0.000	0.000	0.000	0.000
70	C	92	ILE	0	0.039	0.029	21.863	-0.071	-0.071	0.000	0.000	0.000	0.000
71	C	93	SER	0	-0.030	-0.019	23.204	-0.018	-0.018	0.000	0.000	0.000	0.000
72	C	94	LYS	1	0.887	0.946	16.887	15.182	15.182	0.000	0.000	0.000	0.000
73	C	95	GLU	-1	-0.883	-0.932	21.943	-10.488	-10.488	0.000	0.000	0.000	0.000
74	C	96	LYS	1	0.951	0.970	22.387	11.466	11.466	0.000	0.000	0.000	0.000
75	C	97	ASP	-1	-0.879	-0.952	20.086	-13.980	-13.980	0.000	0.000	0.000	0.000
76	C	98	VAL	0	-0.034	-0.018	20.999	-0.395	-0.395	0.000	0.000	0.000	0.000
77	C	99	LEU	0	-0.022	-0.005	19.154	-0.069	-0.069	0.000	0.000	0.000	0.000
78	C	100	TRP	0	-0.034	-0.041	22.207	0.256	0.256	0.000	0.000	0.000	0.000
79	C	101	PHE	0	-0.015	-0.005	22.298	-0.180	-0.180	0.000	0.000	0.000	0.000
80	C	102	ARG	1	0.862	0.975	27.297	10.471	10.471	0.000	0.000	0.000	0.000
81	C	103	PRO	0	0.026	-0.001	30.618	0.062	0.062	0.000	0.000	0.000	0.000
82	C	104	THR	0	0.023	-0.018	28.094	-0.275	-0.275	0.000	0.000	0.000	0.000
83	C	105	LEU	0	-0.020	-0.019	28.475	0.344	0.344	0.000	0.000	0.000	0.000
84	C	106	LEU	0	0.072	0.042	28.511	-0.443	-0.443	0.000	0.000	0.000	0.000
85	C	107	GLN	0	-0.017	-0.022	26.476	-0.231	-0.231	0.000	0.000	0.000	0.000
86	C	108	ASP	-1	-0.746	-0.840	24.050	-12.190	-12.190	0.000	0.000	0.000	0.000
87	C	109	THR	0	0.040	0.039	23.497	-0.606	-0.606	0.000	0.000	0.000	0.000
88	C	110	GLY	0	0.072	0.025	20.666	-0.010	-0.010	0.000	0.000	0.000	0.000
89	C	111	GLN	0	-0.042	-0.001	12.467	0.857	0.857	0.000	0.000	0.000	0.000
90	C	112	TYR	0	-0.017	-0.029	16.404	-0.616	-0.616	0.000	0.000	0.000	0.000
91	C	113	THR	0	-0.007	-0.026	10.234	-0.908	-0.908	0.000	0.000	0.000	0.000
92	C	115	MET	0	0.073	0.012	5.904	-1.898	-1.898	0.000	0.000	0.000	0.000
93	C	116	LEU	0	-0.018	0.001	10.846	2.057	2.057	0.000	0.000	0.000	0.000
94	C	117	ARG	1	0.919	0.944	4.634	27.930	27.966	-0.001	-0.004	-0.031	0.000
95	C	118	ASN	0	0.067	0.039	9.263	2.304	2.304	0.000	0.000	0.000	0.000
96	C	119	THR	0	-0.046	-0.029	8.279	-2.290	-2.290	0.000	0.000	0.000	0.000
97	C	120	THR	0	0.002	0.000	8.775	-0.363	-0.363	0.000	0.000	0.000	0.000
98	C	121	TYR	0	-0.005	-0.004	8.720	-0.097	-0.097	0.000	0.000	0.000	0.000
99	C	123	SER	0	0.080	0.041	7.406	0.407	0.407	0.000	0.000	0.000	0.000
100	C	124	LYS	1	0.809	0.911	5.135	43.717	43.717	0.000	0.000	0.000	0.000
101	C	125	VAL	0	0.037	0.027	8.399	-1.723	-1.723	0.000	0.000	0.000	0.000
102	C	126	ALA	0	0.010	0.014	10.767	0.997	0.997	0.000	0.000	0.000	0.000
103	C	127	PHE	0	0.023	0.002	12.966	0.280	0.280	0.000	0.000	0.000	0.000
104	C	128	PRO	0	0.008	0.016	16.490	-0.053	-0.053	0.000	0.000	0.000	0.000
105	C	129	LEU	0	-0.012	0.003	19.340	0.519	0.519	0.000	0.000	0.000	0.000
106	C	130	GLU	-1	-0.833	-0.913	22.496	-11.427	-11.427	0.000	0.000	0.000	0.000
107	C	131	VAL	0	-0.009	-0.003	25.656	0.284	0.284	0.000	0.000	0.000	0.000
108	C	132	VAL	0	-0.058	-0.029	28.702	0.117	0.117	0.000	0.000	0.000	0.000
109	C	133	GLN	0	-0.005	-0.012	31.894	0.100	0.100	0.000	0.000	0.000	0.000
110	C	134	LYS	1	0.819	0.901	35.300	8.325	8.325	0.000	0.000	0.000	0.000
111	C	135	ASP	-1	-0.822	-0.883	38.351	-7.145	-7.145	0.000	0.000	0.000	0.000
112	C	136	SER	0	-0.010	-0.017	42.014	-0.015	-0.015	0.000	0.000	0.000	0.000
113	C	137	CYS	0	-0.073	-0.040	45.128	0.031	0.031	0.000	0.000	0.000	0.000
114	C	138	PHE	0	0.014	0.003	41.259	-0.073	-0.073	0.000	0.000	0.000	0.000
115	C	139	ASN	0	-0.067	-0.039	40.766	-0.151	-0.151	0.000	0.000	0.000	0.000
116	C	140	SER	0	0.041	0.002	35.762	-0.162	-0.162	0.000	0.000	0.000	0.000
117	C	141	ALA	0	0.007	0.017	32.761	0.066	0.066	0.000	0.000	0.000	0.000
118	C	142	MET	0	0.032	0.030	31.615	-0.392	-0.392	0.000	0.000	0.000	0.000
119	C	143	ARG	1	0.846	0.926	29.377	10.404	10.404	0.000	0.000	0.000	0.000
120	C	144	PHE	0	0.020	0.005	33.211	-0.140	-0.140	0.000	0.000	0.000	0.000
121	C	145	PRO	0	-0.008	0.010	35.033	-0.060	-0.060	0.000	0.000	0.000	0.000
122	C	146	VAL	0	-0.012	-0.024	36.337	0.235	0.235	0.000	0.000	0.000	0.000
123	C	147	HIS	0	-0.035	-0.022	39.406	-0.262	-0.262	0.000	0.000	0.000	0.000
124	C	148	LYS	1	0.850	0.907	41.774	7.591	7.591	0.000	0.000	0.000	0.000
125	C	149	MET	0	-0.029	-0.002	44.520	0.026	0.026	0.000	0.000	0.000	0.000
126	C	150	TYR	0	0.009	0.000	46.549	0.077	0.077	0.000	0.000	0.000	0.000
127	C	151	ILE	0	0.013	0.000	50.656	0.030	0.030	0.000	0.000	0.000	0.000
128	C	152	GLU	-1	-0.965	-0.990	53.719	-5.370	-5.370	0.000	0.000	0.000	0.000
129	C	153	HIS	0	-0.018	-0.006	52.479	0.144	0.144	0.000	0.000	0.000	0.000
130	C	154	GLY	0	-0.030	-0.017	53.819	-0.103	-0.103	0.000	0.000	0.000	0.000
131	C	155	ILE	0	0.001	0.009	53.223	-0.035	-0.035	0.000	0.000	0.000	0.000
132	C	156	HIS	0	0.031	0.019	46.588	-0.211	-0.211	0.000	0.000	0.000	0.000
133	C	157	LYS	1	0.827	0.911	47.557	6.402	6.402	0.000	0.000	0.000	0.000
134	C	158	ILE	0	-0.033	0.004	43.628	-0.137	-0.137	0.000	0.000	0.000	0.000
135	C	159	THR	0	0.003	-0.013	41.253	0.169	0.169	0.000	0.000	0.000	0.000
136	C	160	CYS	0	-0.064	0.006	40.540	-0.074	-0.074	0.000	0.000	0.000	0.000
137	C	161	PRO	0	0.023	0.011	35.787	-0.098	-0.098	0.000	0.000	0.000	0.000
138	C	162	ASN	0	0.009	-0.014	30.097	-0.021	-0.021	0.000	0.000	0.000	0.000
139	C	163	VAL	0	0.086	0.034	34.374	-0.052	-0.052	0.000	0.000	0.000	0.000
140	C	164	ASP	-1	-0.866	-0.924	34.158	-8.669	-8.669	0.000	0.000	0.000	0.000
141	C	165	GLY	0	-0.039	-0.032	32.572	-0.339	-0.339	0.000	0.000	0.000	0.000
142	C	166	TYR	0	-0.009	0.000	30.473	-0.303	-0.303	0.000	0.000	0.000	0.000
143	C	167	PHE	0	0.026	0.005	34.499	0.053	0.053	0.000	0.000	0.000	0.000
144	C	168	PRO	0	-0.014	0.002	37.231	-0.005	-0.005	0.000	0.000	0.000	0.000
145	C	169	SER	0	0.063	0.012	38.888	0.080	0.080	0.000	0.000	0.000	0.000
146	C	170	SER	0	-0.048	-0.017	42.152	0.101	0.101	0.000	0.000	0.000	0.000
147	C	171	VAL	0	-0.017	0.003	40.929	0.188	0.188	0.000	0.000	0.000	0.000
148	C	172	LYS	1	0.968	0.989	43.355	6.322	6.322	0.000	0.000	0.000	0.000
149	C	173	PRO	0	-0.023	-0.003	42.557	0.106	0.106	0.000	0.000	0.000	0.000
150	C	174	SER	0	-0.024	-0.016	44.701	0.213	0.213	0.000	0.000	0.000	0.000
151	C	175	VAL	0	-0.034	-0.026	44.167	-0.174	-0.174	0.000	0.000	0.000	0.000
152	C	176	THR	0	0.016	0.025	45.931	0.153	0.153	0.000	0.000	0.000	0.000
153	C	177	TRP	0	-0.005	-0.013	43.415	-0.241	-0.241	0.000	0.000	0.000	0.000
154	C	178	TYR	0	0.002	-0.013	46.162	0.084	0.084	0.000	0.000	0.000	0.000
155	C	179	LYS	1	0.889	0.961	47.242	6.099	6.099	0.000	0.000	0.000	0.000
156	C	180	GLY	0	-0.040	-0.021	47.089	0.122	0.122	0.000	0.000	0.000	0.000
157	C	182	THR	0	-0.020	-0.001	48.914	0.008	0.008	0.000	0.000	0.000	0.000
158	C	183	GLU	-1	-0.858	-0.919	50.733	-6.331	-6.331	0.000	0.000	0.000	0.000
159	C	184	ILE	0	-0.062	-0.034	49.850	0.114	0.114	0.000	0.000	0.000	0.000
160	C	185	VAL	0	-0.017	0.007	52.834	-0.053	-0.053	0.000	0.000	0.000	0.000
161	C	186	ASP	-1	-0.918	-0.987	55.217	-5.508	-5.508	0.000	0.000	0.000	0.000
162	C	187	PHE	0	-0.058	-0.032	52.827	0.025	0.025	0.000	0.000	0.000	0.000
163	C	188	HIS	0	0.065	0.030	57.679	0.005	0.005	0.000	0.000	0.000	0.000
164	C	189	ASN	0	-0.042	-0.028	56.359	0.020	0.020	0.000	0.000	0.000	0.000
165	C	190	VAL	0	-0.014	-0.013	51.974	-0.096	-0.096	0.000	0.000	0.000	0.000
166	C	191	LEU	0	0.056	0.045	53.722	0.089	0.089	0.000	0.000	0.000	0.000
167	C	192	PRO	0	0.006	0.013	50.606	-0.120	-0.120	0.000	0.000	0.000	0.000
168	C	193	GLU	-1	-0.796	-0.874	50.310	-6.017	-6.017	0.000	0.000	0.000	0.000
169	C	194	GLY	0	0.014	0.008	48.431	-0.115	-0.115	0.000	0.000	0.000	0.000
170	C	195	MET	0	0.017	0.004	40.850	-0.050	-0.050	0.000	0.000	0.000	0.000
171	C	196	GLN	0	-0.020	-0.019	44.315	-0.023	-0.023	0.000	0.000	0.000	0.000
172	C	197	LEU	0	0.003	0.022	46.777	0.123	0.123	0.000	0.000	0.000	0.000
173	C	198	SER	0	-0.017	-0.026	48.643	-0.127	-0.127	0.000	0.000	0.000	0.000
174	C	199	PHE	0	0.015	-0.009	48.112	0.090	0.090	0.000	0.000	0.000	0.000
175	C	200	PHE	0	0.006	-0.002	52.959	-0.015	-0.015	0.000	0.000	0.000	0.000
176	C	201	ILE	0	0.032	0.005	56.291	0.035	0.035	0.000	0.000	0.000	0.000
177	C	202	PRO	0	-0.025	0.002	52.086	0.034	0.034	0.000	0.000	0.000	0.000
178	C	203	LEU	0	0.092	0.047	54.242	0.051	0.051	0.000	0.000	0.000	0.000
179	C	204	VAL	0	0.061	0.012	52.899	-0.125	-0.125	0.000	0.000	0.000	0.000
180	C	205	SER	0	0.003	0.003	52.982	-0.101	-0.101	0.000	0.000	0.000	0.000
181	C	206	ASN	0	-0.042	-0.014	51.930	0.029	0.029	0.000	0.000	0.000	0.000
182	C	207	ASN	0	0.083	0.063	48.923	-0.209	-0.209	0.000	0.000	0.000	0.000
183	C	208	GLY	0	0.005	-0.003	47.247	0.128	0.128	0.000	0.000	0.000	0.000
184	C	209	GLN	0	-0.034	-0.020	41.403	0.007	0.007	0.000	0.000	0.000	0.000
185	C	210	TYR	0	-0.007	-0.037	44.113	0.208	0.208	0.000	0.000	0.000	0.000
186	C	211	THR	0	-0.008	-0.013	41.376	-0.168	-0.168	0.000	0.000	0.000	0.000
187	C	213	VAL	0	0.061	0.019	41.320	-0.244	-0.244	0.000	0.000	0.000	0.000
188	C	214	VAL	0	0.007	-0.001	40.021	0.192	0.192	0.000	0.000	0.000	0.000
189	C	215	THR	0	-0.001	-0.010	40.866	-0.136	-0.136	0.000	0.000	0.000	0.000
190	C	216	TYR	0	-0.012	-0.018	34.800	0.144	0.144	0.000	0.000	0.000	0.000
191	C	217	PRO	0	0.015	0.016	40.620	-0.099	-0.099	0.000	0.000	0.000	0.000
192	C	218	GLU	-1	-0.813	-0.914	33.927	-9.089	-9.089	0.000	0.000	0.000	0.000
193	C	219	ASN	0	-0.058	-0.042	34.742	0.073	0.073	0.000	0.000	0.000	0.000
194	C	220	GLY	0	0.015	0.008	38.342	-0.012	-0.012	0.000	0.000	0.000	0.000
195	C	221	ARG	1	0.831	0.934	31.928	9.082	9.082	0.000	0.000	0.000	0.000
196	C	222	LEU	0	-0.012	-0.013	39.285	0.078	0.078	0.000	0.000	0.000	0.000
197	C	223	PHE	0	-0.004	-0.004	33.939	-0.177	-0.177	0.000	0.000	0.000	0.000
198	C	224	HIS	0	0.073	0.033	37.896	0.228	0.228	0.000	0.000	0.000	0.000
199	C	225	LEU	0	-0.053	-0.011	34.306	-0.273	-0.273	0.000	0.000	0.000	0.000
200	C	226	THR	0	-0.035	-0.046	37.165	0.327	0.327	0.000	0.000	0.000	0.000
201	C	227	ARG	1	0.829	0.900	33.253	8.809	8.809	0.000	0.000	0.000	0.000
202	C	228	THR	0	0.018	0.025	37.865	0.255	0.255	0.000	0.000	0.000	0.000
203	C	229	VAL	0	0.012	0.008	38.375	-0.248	-0.248	0.000	0.000	0.000	0.000
204	C	230	THR	0	0.011	0.020	40.097	0.203	0.203	0.000	0.000	0.000	0.000
205	C	231	VAL	0	0.001	0.017	42.153	-0.077	-0.077	0.000	0.000	0.000	0.000
206	C	232	LYS	1	0.796	0.886	44.567	6.865	6.865	0.000	0.000	0.000	0.000
207	C	233	VAL	0	-0.007	0.004	46.343	-0.063	-0.063	0.000	0.000	0.000	0.000
208	C	234	VAL	0	-0.030	-0.026	45.904	-0.004	-0.004	0.000	0.000	0.000	0.000
209	C	235	GLY	0	0.040	0.020	49.267	0.091	0.091	0.000	0.000	0.000	0.000
210	C	236	SER	0	-0.039	-0.032	50.756	-0.121	-0.121	0.000	0.000	0.000	0.000
211	C	237	PRO	0	0.045	0.001	50.186	0.043	0.043	0.000	0.000	0.000	0.000
212	C	238	LYS	1	0.912	0.962	52.697	5.398	5.398	0.000	0.000	0.000	0.000
213	C	239	ASP	-1	-0.844	-0.894	55.815	-5.510	-5.510	0.000	0.000	0.000	0.000
214	C	240	ALA	0	-0.032	-0.014	52.657	-0.008	-0.008	0.000	0.000	0.000	0.000
215	C	241	LEU	0	0.013	0.016	54.508	0.083	0.083	0.000	0.000	0.000	0.000
216	C	242	PRO	0	0.017	0.008	54.226	-0.131	-0.131	0.000	0.000	0.000	0.000
217	C	243	PRO	0	-0.017	0.013	52.310	0.063	0.063	0.000	0.000	0.000	0.000
218	C	244	GLN	0	-0.047	-0.023	54.862	0.201	0.201	0.000	0.000	0.000	0.000
219	C	245	ILE	0	0.022	0.022	56.708	-0.076	-0.076	0.000	0.000	0.000	0.000
220	C	246	TYR	0	-0.040	-0.010	57.253	0.125	0.125	0.000	0.000	0.000	0.000
221	C	247	SER	0	-0.026	0.003	59.855	0.155	0.155	0.000	0.000	0.000	0.000
222	C	248	PRO	0	0.065	0.018	59.076	-0.106	-0.106	0.000	0.000	0.000	0.000
223	C	249	ASN	0	-0.004	-0.024	62.230	0.060	0.060	0.000	0.000	0.000	0.000
224	C	250	ASP	-1	-0.747	-0.878	65.405	-4.595	-4.595	0.000	0.000	0.000	0.000
225	C	251	ARG	1	0.901	0.950	68.821	4.443	4.443	0.000	0.000	0.000	0.000
226	C	252	VAL	0	-0.021	0.010	64.986	0.032	0.032	0.000	0.000	0.000	0.000
227	C	253	VAL	0	0.005	0.000	68.053	-0.020	-0.020	0.000	0.000	0.000	0.000
228	C	254	TYR	0	-0.007	-0.011	63.012	-0.024	-0.024	0.000	0.000	0.000	0.000
229	C	255	GLU	-1	-0.788	-0.874	67.356	-4.400	-4.400	0.000	0.000	0.000	0.000
230	C	256	LYS	1	0.834	0.887	65.693	4.743	4.743	0.000	0.000	0.000	0.000
231	C	257	GLU	-1	-0.841	-0.871	69.317	-4.324	-4.324	0.000	0.000	0.000	0.000
232	C	258	PRO	0	-0.014	0.004	71.929	0.038	0.038	0.000	0.000	0.000	0.000
233	C	259	GLY	0	0.029	0.017	71.829	0.045	0.045	0.000	0.000	0.000	0.000
234	C	260	GLU	-1	-0.906	-0.920	68.086	-4.674	-4.674	0.000	0.000	0.000	0.000
235	C	261	GLU	-1	-0.791	-0.872	61.683	-5.257	-5.257	0.000	0.000	0.000	0.000
236	C	262	LEU	0	0.043	0.026	61.213	0.036	0.036	0.000	0.000	0.000	0.000
237	C	263	VAL	0	0.007	0.001	57.665	-0.088	-0.088	0.000	0.000	0.000	0.000
238	C	264	ILE	0	-0.005	0.021	58.630	0.090	0.090	0.000	0.000	0.000	0.000
239	C	265	PRO	0	-0.020	0.004	56.436	-0.122	-0.122	0.000	0.000	0.000	0.000
240	C	266	CYS	0	-0.054	-0.020	54.522	-0.042	-0.042	0.000	0.000	0.000	0.000
241	C	267	LYS	1	0.912	0.967	54.588	5.451	5.451	0.000	0.000	0.000	0.000
242	C	268	VAL	0	0.041	0.009	53.000	0.114	0.114	0.000	0.000	0.000	0.000
243	C	269	TYR	0	-0.077	-0.049	53.509	-0.070	-0.070	0.000	0.000	0.000	0.000
244	C	270	PHE	0	0.006	-0.011	50.280	0.025	0.025	0.000	0.000	0.000	0.000
245	C	271	SER	0	0.039	0.028	51.690	-0.027	-0.027	0.000	0.000	0.000	0.000
246	C	272	PHE	0	-0.003	0.002	44.435	-0.137	-0.137	0.000	0.000	0.000	0.000
247	C	273	ILE	0	-0.043	-0.033	46.634	0.098	0.098	0.000	0.000	0.000	0.000
248	C	274	MET	0	-0.033	-0.007	41.075	-0.009	-0.009	0.000	0.000	0.000	0.000
249	C	275	ASP	-1	-0.911	-0.949	39.729	-7.995	-7.995	0.000	0.000	0.000	0.000
250	C	276	SER	0	-0.060	-0.053	42.191	0.075	0.075	0.000	0.000	0.000	0.000
251	C	277	HIS	0	0.012	0.004	39.135	0.029	0.029	0.000	0.000	0.000	0.000
252	C	278	ASN	0	-0.040	-0.029	43.464	0.169	0.169	0.000	0.000	0.000	0.000
253	C	279	GLU	-1	-0.882	-0.928	45.099	-7.103	-7.103	0.000	0.000	0.000	0.000
254	C	280	VAL	0	-0.012	-0.020	47.391	0.164	0.164	0.000	0.000	0.000	0.000
255	C	281	TRP	0	-0.055	-0.007	48.739	-0.163	-0.163	0.000	0.000	0.000	0.000
256	C	282	TRP	0	0.013	-0.007	50.627	0.177	0.177	0.000	0.000	0.000	0.000
257	C	283	THR	0	-0.106	-0.068	52.493	-0.076	-0.076	0.000	0.000	0.000	0.000
258	C	284	ILE	0	-0.017	-0.002	55.014	0.102	0.102	0.000	0.000	0.000	0.000
259	C	285	ASP	-1	-0.797	-0.902	56.984	-5.307	-5.307	0.000	0.000	0.000	0.000
260	C	286	GLY	0	0.056	0.039	55.575	-0.017	-0.017	0.000	0.000	0.000	0.000
261	C	287	LYS	1	0.899	0.940	47.076	6.456	6.456	0.000	0.000	0.000	0.000
262	C	288	LYS	1	1.027	1.026	47.449	6.670	6.670	0.000	0.000	0.000	0.000
263	C	299	ASN	0	-0.042	-0.029	48.277	-0.134	-0.134	0.000	0.000	0.000	0.000
264	C	300	GLU	-1	-0.810	-0.913	45.871	-6.526	-6.526	0.000	0.000	0.000	0.000
265	C	301	SER	0	-0.070	-0.018	47.091	-0.040	-0.040	0.000	0.000	0.000	0.000
266	C	302	VAL	0	0.026	0.004	45.030	0.091	0.091	0.000	0.000	0.000	0.000
267	C	303	SER	0	-0.015	0.001	48.282	-0.029	-0.029	0.000	0.000	0.000	0.000
268	C	304	TYR	0	-0.032	-0.034	44.186	0.002	0.002	0.000	0.000	0.000	0.000
269	C	305	SER	0	-0.028	-0.020	49.526	0.060	0.060	0.000	0.000	0.000	0.000
270	C	306	SER	0	0.041	0.016	50.414	-0.087	-0.087	0.000	0.000	0.000	0.000
271	C	307	THR	0	-0.046	-0.038	50.272	-0.104	-0.104	0.000	0.000	0.000	0.000
272	C	308	GLU	-1	-0.794	-0.881	44.273	-7.261	-7.261	0.000	0.000	0.000	0.000
273	C	309	ASP	-1	-0.784	-0.857	48.315	-6.136	-6.136	0.000	0.000	0.000	0.000
274	C	310	GLU	-1	-0.748	-0.834	45.271	-7.009	-7.009	0.000	0.000	0.000	0.000
275	C	311	THR	0	-0.054	-0.038	49.992	0.179	0.179	0.000	0.000	0.000	0.000
276	C	312	ARG	1	0.880	0.935	43.759	6.909	6.909	0.000	0.000	0.000	0.000
277	C	313	THR	0	-0.021	-0.026	50.907	0.197	0.197	0.000	0.000	0.000	0.000
278	C	314	GLN	0	-0.002	-0.001	48.500	-0.034	-0.034	0.000	0.000	0.000	0.000
279	C	315	ILE	0	-0.028	-0.010	51.839	0.146	0.146	0.000	0.000	0.000	0.000
280	C	316	LEU	0	0.016	0.022	52.874	-0.122	-0.122	0.000	0.000	0.000	0.000
281	C	317	SER	0	-0.011	-0.058	54.886	0.140	0.140	0.000	0.000	0.000	0.000
282	C	318	ILE	0	-0.002	0.001	55.383	-0.125	-0.125	0.000	0.000	0.000	0.000
283	C	319	LYS	1	0.833	0.895	57.270	5.428	5.428	0.000	0.000	0.000	0.000
284	C	320	LYS	1	0.821	0.873	59.631	4.799	4.799	0.000	0.000	0.000	0.000
285	C	321	VAL	0	-0.020	0.013	60.787	0.089	0.089	0.000	0.000	0.000	0.000
286	C	322	THR	0	0.023	-0.009	63.668	0.025	0.025	0.000	0.000	0.000	0.000
287	C	323	PRO	0	0.015	0.023	64.237	0.065	0.065	0.000	0.000	0.000	0.000
288	C	324	GLU	-1	-0.914	-0.978	64.452	-4.892	-4.892	0.000	0.000	0.000	0.000
289	C	325	ASP	-1	-0.877	-0.956	61.077	-5.248	-5.248	0.000	0.000	0.000	0.000
290	C	326	LEU	0	-0.024	-0.001	63.452	-0.048	-0.048	0.000	0.000	0.000	0.000
291	C	327	ARG	1	0.899	0.968	66.326	4.710	4.710	0.000	0.000	0.000	0.000
292	C	328	ARG	1	0.819	0.933	58.478	5.339	5.339	0.000	0.000	0.000	0.000
293	C	329	ASN	0	-0.006	0.007	62.564	0.010	0.010	0.000	0.000	0.000	0.000
294	C	330	TYR	0	-0.043	-0.042	58.995	-0.127	-0.127	0.000	0.000	0.000	0.000
295	C	331	VAL	0	0.034	0.010	58.175	0.092	0.092	0.000	0.000	0.000	0.000
296	C	333	HIS	0	0.033	0.040	52.926	0.104	0.104	0.000	0.000	0.000	0.000
297	C	334	ALA	0	0.039	0.003	51.781	-0.097	-0.097	0.000	0.000	0.000	0.000
298	C	335	ARG	1	0.783	0.869	47.197	6.638	6.638	0.000	0.000	0.000	0.000
299	C	336	ASN	0	0.088	0.027	48.541	-0.066	-0.066	0.000	0.000	0.000	0.000
300	C	337	THR	0	0.024	0.022	46.677	0.052	0.052	0.000	0.000	0.000	0.000
301	C	338	LYS	1	0.824	0.920	49.226	5.953	5.953	0.000	0.000	0.000	0.000
302	C	339	GLY	0	-0.009	-0.002	52.419	0.146	0.146	0.000	0.000	0.000	0.000
303	C	340	GLU	-1	-0.849	-0.921	52.065	-6.238	-6.238	0.000	0.000	0.000	0.000
304	C	341	ALA	0	-0.033	-0.007	54.666	0.125	0.125	0.000	0.000	0.000	0.000
305	C	342	GLU	-1	-0.850	-0.942	56.135	-5.631	-5.631	0.000	0.000	0.000	0.000
306	C	343	GLN	0	-0.054	-0.024	58.747	0.114	0.114	0.000	0.000	0.000	0.000
307	C	344	ALA	0	0.023	0.023	60.331	-0.074	-0.074	0.000	0.000	0.000	0.000
308	C	345	ALA	0	-0.036	-0.016	61.608	0.062	0.062	0.000	0.000	0.000	0.000
309	C	346	LYS	1	0.806	0.904	63.462	4.586	4.586	0.000	0.000	0.000	0.000
310	C	347	VAL	0	-0.006	-0.012	63.492	-0.003	-0.003	0.000	0.000	0.000	0.000
311	C	348	LYS	1	0.814	0.853	66.924	4.309	4.309	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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