FMO DATABASE

FMODB ID: R88G8

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	311
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4306881.040482
FMO2-HF: Nuclear repulsion	4176431.315226
FMO2-HF: Total energy	-130449.725257
FMO2-MP2: Total energy	-130825.386089

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.
-84.03	-82.176	14.743	-8.829	-7.767	-0.09

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 : 0.964

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	-0.824	-0.923	1.840	-97.358	-96.020	14.742	-8.765	-7.315	-0.089
4	C	26	ASP	-1	-0.880	-0.968	3.416	-33.685	-33.239	0.003	-0.060	-0.388	-0.001
5	C	27	TRP	0	-0.018	-0.001	5.083	0.729	0.770	-0.001	-0.001	-0.040	0.000
6	C	28	GLY	0	-0.022	0.003	7.824	2.740	2.740	0.000	0.000	0.000	0.000
7	C	29	LEU	0	-0.018	-0.022	9.347	0.138	0.138	0.000	0.000	0.000	0.000
8	C	30	ASP	-1	-0.808	-0.900	12.859	-16.558	-16.558	0.000	0.000	0.000	0.000
9	C	31	THR	0	-0.080	-0.041	15.399	1.310	1.310	0.000	0.000	0.000	0.000
10	C	32	MET	0	0.026	0.000	16.933	-0.525	-0.525	0.000	0.000	0.000	0.000
11	C	33	ARG	1	0.916	0.958	19.722	12.517	12.517	0.000	0.000	0.000	0.000
12	C	34	GLN	0	0.033	0.016	22.078	-0.753	-0.753	0.000	0.000	0.000	0.000
13	C	35	ILE	0	-0.018	0.000	22.396	0.531	0.531	0.000	0.000	0.000	0.000
14	C	36	GLN	0	-0.006	-0.004	24.951	0.109	0.109	0.000	0.000	0.000	0.000
15	C	37	VAL	0	-0.028	-0.011	27.328	0.216	0.216	0.000	0.000	0.000	0.000
16	C	38	PHE	0	-0.002	-0.010	29.869	0.009	0.009	0.000	0.000	0.000	0.000
17	C	39	GLU	-1	-0.889	-0.977	32.448	-9.199	-9.199	0.000	0.000	0.000	0.000
18	C	40	ASP	-1	-0.931	-0.960	32.886	-8.579	-8.579	0.000	0.000	0.000	0.000
19	C	41	GLU	-1	-0.798	-0.878	33.200	-8.288	-8.288	0.000	0.000	0.000	0.000
20	C	42	PRO	0	-0.049	-0.021	31.304	-0.383	-0.383	0.000	0.000	0.000	0.000
21	C	43	ALA	0	0.000	0.002	28.301	0.070	0.070	0.000	0.000	0.000	0.000
22	C	44	ARG	1	0.925	0.981	26.422	10.247	10.247	0.000	0.000	0.000	0.000
23	C	45	ILE	0	0.006	0.007	20.888	0.130	0.130	0.000	0.000	0.000	0.000
24	C	46	LYS	1	0.916	0.962	21.550	12.492	12.492	0.000	0.000	0.000	0.000
25	C	47	CYS	0	-0.108	0.000	13.257	0.138	0.138	0.000	0.000	0.000	0.000
26	C	48	PRO	0	0.065	0.027	15.676	0.302	0.302	0.000	0.000	0.000	0.000
27	C	49	LEU	0	0.000	-0.034	11.400	0.140	0.140	0.000	0.000	0.000	0.000
28	C	50	PHE	0	-0.039	-0.037	15.259	-0.242	-0.242	0.000	0.000	0.000	0.000
29	C	51	GLU	-1	-0.914	-0.954	18.232	-12.875	-12.875	0.000	0.000	0.000	0.000
30	C	52	HIS	0	-0.069	-0.031	17.277	1.058	1.058	0.000	0.000	0.000	0.000
31	C	53	PHE	0	-0.001	0.005	12.831	-0.600	-0.600	0.000	0.000	0.000	0.000
32	C	54	LEU	0	-0.078	-0.026	12.202	-0.842	-0.842	0.000	0.000	0.000	0.000
33	C	55	LYS	1	0.995	0.998	15.590	19.608	19.608	0.000	0.000	0.000	0.000
34	C	56	TYR	0	-0.035	-0.020	16.089	0.992	0.992	0.000	0.000	0.000	0.000
35	C	57	ASN	0	0.126	0.110	19.363	-0.129	-0.129	0.000	0.000	0.000	0.000
36	C	58	TYR	0	0.035	0.026	18.926	0.300	0.300	0.000	0.000	0.000	0.000
37	C	59	SER	0	-0.020	-0.010	21.698	-0.108	-0.108	0.000	0.000	0.000	0.000
38	C	60	THR	0	0.023	-0.044	22.460	-0.190	-0.190	0.000	0.000	0.000	0.000
39	C	61	ALA	0	0.027	0.033	17.623	-0.121	-0.121	0.000	0.000	0.000	0.000
40	C	62	HIS	0	-0.004	-0.008	18.835	-0.502	-0.502	0.000	0.000	0.000	0.000
41	C	63	SER	0	-0.087	-0.054	20.468	0.357	0.357	0.000	0.000	0.000	0.000
42	C	64	SER	0	-0.025	-0.018	17.805	0.179	0.179	0.000	0.000	0.000	0.000
43	C	65	GLY	0	-0.030	0.010	17.540	-0.515	-0.515	0.000	0.000	0.000	0.000
44	C	66	LEU	0	-0.040	-0.020	12.732	-0.825	-0.825	0.000	0.000	0.000	0.000
45	C	67	THR	0	-0.019	-0.012	13.478	0.947	0.947	0.000	0.000	0.000	0.000
46	C	68	LEU	0	0.016	0.015	13.301	-1.419	-1.419	0.000	0.000	0.000	0.000
47	C	69	ILE	0	-0.069	-0.041	9.010	1.374	1.374	0.000	0.000	0.000	0.000
48	C	70	TRP	0	0.065	0.012	12.846	-1.186	-1.186	0.000	0.000	0.000	0.000
49	C	71	TYR	0	-0.028	-0.017	9.059	0.471	0.471	0.000	0.000	0.000	0.000
50	C	72	TRP	0	-0.010	0.004	13.450	0.408	0.408	0.000	0.000	0.000	0.000
51	C	73	THR	0	0.063	0.038	14.605	-0.642	-0.642	0.000	0.000	0.000	0.000
52	C	74	ARG	1	0.808	0.910	16.953	12.575	12.575	0.000	0.000	0.000	0.000
53	C	75	GLN	0	0.024	0.001	20.637	-0.071	-0.071	0.000	0.000	0.000	0.000
54	C	76	ASP	-1	-0.892	-0.925	22.696	-12.548	-12.548	0.000	0.000	0.000	0.000
55	C	77	ARG	1	0.817	0.892	19.717	13.748	13.748	0.000	0.000	0.000	0.000
56	C	78	ASP	-1	-0.888	-0.937	17.689	-16.171	-16.171	0.000	0.000	0.000	0.000
57	C	79	LEU	0	-0.052	-0.030	13.872	-1.187	-1.187	0.000	0.000	0.000	0.000
58	C	80	GLU	-1	-0.899	-0.946	10.608	-24.779	-24.779	0.000	0.000	0.000	0.000
59	C	81	GLU	-1	-0.897	-0.936	13.667	-14.761	-14.761	0.000	0.000	0.000	0.000
60	C	82	PRO	0	-0.045	-0.030	13.522	-0.526	-0.526	0.000	0.000	0.000	0.000
61	C	83	ILE	0	0.049	0.027	14.579	0.858	0.858	0.000	0.000	0.000	0.000
62	C	84	ASN	0	-0.039	-0.018	17.465	0.230	0.230	0.000	0.000	0.000	0.000
63	C	85	PHE	0	0.025	-0.006	16.825	0.266	0.266	0.000	0.000	0.000	0.000
64	C	86	ARG	1	0.889	0.949	18.537	13.344	13.344	0.000	0.000	0.000	0.000
65	C	87	LEU	0	-0.026	0.010	23.930	0.364	0.364	0.000	0.000	0.000	0.000
66	C	88	PRO	0	0.021	0.005	26.810	0.071	0.071	0.000	0.000	0.000	0.000
67	C	89	GLU	-1	-0.878	-0.955	30.545	-8.440	-8.440	0.000	0.000	0.000	0.000
68	C	90	ASN	0	-0.093	-0.047	27.428	-0.222	-0.222	0.000	0.000	0.000	0.000
69	C	91	ARG	1	0.900	0.965	25.957	10.891	10.891	0.000	0.000	0.000	0.000
70	C	92	ILE	0	0.033	0.022	21.842	-0.068	-0.068	0.000	0.000	0.000	0.000
71	C	93	SER	0	0.002	-0.007	23.195	0.031	0.031	0.000	0.000	0.000	0.000
72	C	94	LYS	1	0.888	0.954	16.936	14.998	14.998	0.000	0.000	0.000	0.000
73	C	95	GLU	-1	-0.942	-0.971	21.925	-10.429	-10.429	0.000	0.000	0.000	0.000
74	C	96	LYS	1	0.939	0.959	22.395	11.571	11.571	0.000	0.000	0.000	0.000
75	C	97	ASP	-1	-0.871	-0.947	20.070	-13.993	-13.993	0.000	0.000	0.000	0.000
76	C	98	VAL	0	-0.032	-0.013	21.083	-0.395	-0.395	0.000	0.000	0.000	0.000
77	C	99	LEU	0	-0.028	-0.013	19.201	-0.091	-0.091	0.000	0.000	0.000	0.000
78	C	100	TRP	0	-0.024	-0.016	22.188	0.234	0.234	0.000	0.000	0.000	0.000
79	C	101	PHE	0	0.013	0.008	22.381	-0.185	-0.185	0.000	0.000	0.000	0.000
80	C	102	ARG	1	0.881	0.979	27.282	10.414	10.414	0.000	0.000	0.000	0.000
81	C	103	PRO	0	0.000	-0.014	30.604	0.055	0.055	0.000	0.000	0.000	0.000
82	C	104	THR	0	-0.036	-0.020	28.684	-0.418	-0.418	0.000	0.000	0.000	0.000
83	C	105	LEU	0	0.007	-0.009	28.456	0.361	0.361	0.000	0.000	0.000	0.000
84	C	106	LEU	0	0.086	0.048	28.502	-0.422	-0.422	0.000	0.000	0.000	0.000
85	C	107	GLN	0	-0.052	-0.034	26.615	-0.132	-0.132	0.000	0.000	0.000	0.000
86	C	108	ASP	-1	-0.782	-0.884	24.045	-12.145	-12.145	0.000	0.000	0.000	0.000
87	C	109	THR	0	0.067	0.059	23.431	-0.615	-0.615	0.000	0.000	0.000	0.000
88	C	110	GLY	0	0.069	0.024	20.780	-0.013	-0.013	0.000	0.000	0.000	0.000
89	C	111	GLN	0	-0.040	0.002	13.040	1.072	1.072	0.000	0.000	0.000	0.000
90	C	112	TYR	0	-0.033	-0.048	16.523	-0.583	-0.583	0.000	0.000	0.000	0.000
91	C	113	THR	0	0.019	0.003	10.287	-0.808	-0.808	0.000	0.000	0.000	0.000
92	C	115	MET	0	0.066	-0.004	5.486	-1.585	-1.585	0.000	0.000	0.000	0.000
93	C	116	LEU	0	-0.012	0.001	10.823	2.032	2.032	0.000	0.000	0.000	0.000
94	C	117	ARG	1	0.943	0.958	4.725	27.299	27.328	-0.001	-0.003	-0.024	0.000
95	C	118	ASN	0	0.057	0.025	9.219	2.466	2.466	0.000	0.000	0.000	0.000
96	C	119	THR	0	-0.051	-0.025	8.265	-2.095	-2.095	0.000	0.000	0.000	0.000
97	C	120	THR	0	-0.008	0.000	8.735	-0.310	-0.310	0.000	0.000	0.000	0.000
98	C	121	TYR	0	0.020	0.009	8.609	-0.521	-0.521	0.000	0.000	0.000	0.000
99	C	123	SER	0	0.059	0.022	7.399	0.239	0.239	0.000	0.000	0.000	0.000
100	C	124	LYS	1	0.884	0.963	4.850	49.735	49.735	0.000	0.000	0.000	0.000
101	C	125	VAL	0	0.031	0.028	8.492	-1.693	-1.693	0.000	0.000	0.000	0.000
102	C	126	ALA	0	0.040	0.029	10.898	1.060	1.060	0.000	0.000	0.000	0.000
103	C	127	PHE	0	0.019	-0.007	13.152	0.282	0.282	0.000	0.000	0.000	0.000
104	C	128	PRO	0	0.003	0.012	16.738	0.011	0.011	0.000	0.000	0.000	0.000
105	C	129	LEU	0	-0.006	0.003	19.716	0.477	0.477	0.000	0.000	0.000	0.000
106	C	130	GLU	-1	-0.903	-0.970	22.746	-11.215	-11.215	0.000	0.000	0.000	0.000
107	C	131	VAL	0	-0.012	-0.009	26.043	0.297	0.297	0.000	0.000	0.000	0.000
108	C	132	VAL	0	-0.039	-0.018	28.978	0.134	0.134	0.000	0.000	0.000	0.000
109	C	133	GLN	0	0.052	0.022	32.262	-0.023	-0.023	0.000	0.000	0.000	0.000
110	C	134	LYS	1	0.891	0.944	35.673	8.181	8.181	0.000	0.000	0.000	0.000
111	C	135	ASP	-1	-0.859	-0.915	38.692	-7.153	-7.153	0.000	0.000	0.000	0.000
112	C	136	SER	0	-0.003	-0.014	42.392	-0.011	-0.011	0.000	0.000	0.000	0.000
113	C	137	CYS	0	-0.063	-0.040	45.415	0.026	0.026	0.000	0.000	0.000	0.000
114	C	138	PHE	0	-0.004	-0.009	41.520	-0.063	-0.063	0.000	0.000	0.000	0.000
115	C	139	ASN	0	-0.038	-0.007	41.128	-0.137	-0.137	0.000	0.000	0.000	0.000
116	C	140	SER	0	0.063	0.012	36.176	-0.166	-0.166	0.000	0.000	0.000	0.000
117	C	141	ALA	0	0.008	0.016	33.106	0.073	0.073	0.000	0.000	0.000	0.000
118	C	142	MET	0	0.014	0.016	32.003	-0.404	-0.404	0.000	0.000	0.000	0.000
119	C	143	ARG	1	0.859	0.929	29.806	10.341	10.341	0.000	0.000	0.000	0.000
120	C	144	PHE	0	0.009	0.003	33.493	-0.131	-0.131	0.000	0.000	0.000	0.000
121	C	145	PRO	0	-0.004	0.011	35.256	-0.061	-0.061	0.000	0.000	0.000	0.000
122	C	146	VAL	0	-0.018	-0.026	36.563	0.238	0.238	0.000	0.000	0.000	0.000
123	C	147	HIS	0	-0.036	-0.034	39.586	-0.260	-0.260	0.000	0.000	0.000	0.000
124	C	148	LYS	1	0.933	0.968	40.911	7.736	7.736	0.000	0.000	0.000	0.000
125	C	149	MET	0	-0.019	0.004	44.681	0.017	0.017	0.000	0.000	0.000	0.000
126	C	150	TYR	0	-0.004	-0.003	46.945	0.078	0.078	0.000	0.000	0.000	0.000
127	C	151	ILE	0	0.026	0.001	50.787	0.031	0.031	0.000	0.000	0.000	0.000
128	C	152	GLU	-1	-0.980	-0.994	53.868	-5.363	-5.363	0.000	0.000	0.000	0.000
129	C	153	HIS	0	-0.021	-0.004	52.436	0.142	0.142	0.000	0.000	0.000	0.000
130	C	154	GLY	0	-0.031	-0.018	53.884	-0.101	-0.101	0.000	0.000	0.000	0.000
131	C	155	ILE	0	-0.003	0.006	53.534	-0.035	-0.035	0.000	0.000	0.000	0.000
132	C	156	HIS	0	0.032	0.034	46.485	-0.207	-0.207	0.000	0.000	0.000	0.000
133	C	157	LYS	1	0.947	0.977	47.709	6.340	6.340	0.000	0.000	0.000	0.000
134	C	158	ILE	0	-0.020	0.007	43.743	-0.138	-0.138	0.000	0.000	0.000	0.000
135	C	159	THR	0	0.022	0.002	41.319	0.180	0.180	0.000	0.000	0.000	0.000
136	C	160	CYS	0	-0.056	0.016	40.573	-0.066	-0.066	0.000	0.000	0.000	0.000
137	C	161	PRO	0	0.019	0.009	35.924	-0.102	-0.102	0.000	0.000	0.000	0.000
138	C	162	ASN	0	0.005	-0.018	30.317	-0.044	-0.044	0.000	0.000	0.000	0.000
139	C	163	VAL	0	0.063	0.024	34.502	-0.058	-0.058	0.000	0.000	0.000	0.000
140	C	164	ASP	-1	-0.872	-0.934	34.551	-8.562	-8.562	0.000	0.000	0.000	0.000
141	C	165	GLY	0	-0.065	-0.042	32.644	-0.309	-0.309	0.000	0.000	0.000	0.000
142	C	166	TYR	0	-0.026	-0.016	31.051	-0.325	-0.325	0.000	0.000	0.000	0.000
143	C	167	PHE	0	0.023	0.010	34.479	0.056	0.056	0.000	0.000	0.000	0.000
144	C	168	PRO	0	-0.012	0.003	37.182	-0.002	-0.002	0.000	0.000	0.000	0.000
145	C	169	SER	0	0.066	0.010	38.867	0.058	0.058	0.000	0.000	0.000	0.000
146	C	170	SER	0	-0.044	-0.013	42.130	0.107	0.107	0.000	0.000	0.000	0.000
147	C	171	VAL	0	-0.017	0.003	40.897	0.189	0.189	0.000	0.000	0.000	0.000
148	C	172	LYS	1	0.979	0.993	43.335	6.306	6.306	0.000	0.000	0.000	0.000
149	C	173	PRO	0	-0.033	-0.005	42.544	0.098	0.098	0.000	0.000	0.000	0.000
150	C	174	SER	0	-0.027	-0.017	44.683	0.209	0.209	0.000	0.000	0.000	0.000
151	C	175	VAL	0	-0.033	-0.025	44.407	-0.175	-0.175	0.000	0.000	0.000	0.000
152	C	176	THR	0	0.040	0.034	46.100	0.144	0.144	0.000	0.000	0.000	0.000
153	C	177	TRP	0	-0.003	-0.011	43.399	-0.235	-0.235	0.000	0.000	0.000	0.000
154	C	178	TYR	0	0.038	0.022	46.341	0.104	0.104	0.000	0.000	0.000	0.000
155	C	179	LYS	1	0.927	0.977	47.408	6.082	6.082	0.000	0.000	0.000	0.000
156	C	180	GLY	0	-0.046	-0.022	47.420	0.120	0.120	0.000	0.000	0.000	0.000
157	C	182	THR	0	-0.019	-0.005	49.213	0.001	0.001	0.000	0.000	0.000	0.000
158	C	183	GLU	-1	-0.921	-0.960	50.916	-6.204	-6.204	0.000	0.000	0.000	0.000
159	C	184	ILE	0	-0.065	-0.038	50.152	0.111	0.111	0.000	0.000	0.000	0.000
160	C	185	VAL	0	0.001	0.014	52.999	-0.049	-0.049	0.000	0.000	0.000	0.000
161	C	186	ASP	-1	-0.941	-1.000	55.371	-5.490	-5.490	0.000	0.000	0.000	0.000
162	C	187	PHE	0	-0.047	-0.017	53.291	0.014	0.014	0.000	0.000	0.000	0.000
163	C	188	HIS	0	0.056	0.023	57.824	0.025	0.025	0.000	0.000	0.000	0.000
164	C	189	ASN	0	-0.003	-0.009	57.099	0.033	0.033	0.000	0.000	0.000	0.000
165	C	190	VAL	0	-0.022	-0.019	52.296	-0.095	-0.095	0.000	0.000	0.000	0.000
166	C	191	LEU	0	0.065	0.046	53.841	0.088	0.088	0.000	0.000	0.000	0.000
167	C	192	PRO	0	-0.005	-0.003	50.570	-0.114	-0.114	0.000	0.000	0.000	0.000
168	C	193	GLU	-1	-0.888	-0.949	50.440	-5.947	-5.947	0.000	0.000	0.000	0.000
169	C	194	GLY	0	0.001	0.009	48.562	-0.116	-0.116	0.000	0.000	0.000	0.000
170	C	195	MET	0	0.010	-0.002	41.234	-0.054	-0.054	0.000	0.000	0.000	0.000
171	C	196	GLN	0	-0.051	-0.043	44.439	-0.062	-0.062	0.000	0.000	0.000	0.000
172	C	197	LEU	0	0.002	0.027	46.895	0.124	0.124	0.000	0.000	0.000	0.000
173	C	198	SER	0	-0.010	-0.007	48.756	-0.115	-0.115	0.000	0.000	0.000	0.000
174	C	199	PHE	0	0.022	-0.003	48.156	0.085	0.085	0.000	0.000	0.000	0.000
175	C	200	PHE	0	0.003	-0.005	53.067	-0.014	-0.014	0.000	0.000	0.000	0.000
176	C	201	ILE	0	0.021	-0.001	56.391	0.036	0.036	0.000	0.000	0.000	0.000
177	C	202	PRO	0	-0.025	0.006	52.242	0.034	0.034	0.000	0.000	0.000	0.000
178	C	203	LEU	0	0.087	0.040	54.391	0.056	0.056	0.000	0.000	0.000	0.000
179	C	204	VAL	0	0.064	0.020	52.934	-0.118	-0.118	0.000	0.000	0.000	0.000
180	C	205	SER	0	-0.001	-0.001	53.213	-0.101	-0.101	0.000	0.000	0.000	0.000
181	C	206	ASN	0	-0.059	-0.018	52.018	0.019	0.019	0.000	0.000	0.000	0.000
182	C	207	ASN	0	0.093	0.059	49.113	-0.179	-0.179	0.000	0.000	0.000	0.000
183	C	208	GLY	0	-0.019	-0.014	47.520	0.124	0.124	0.000	0.000	0.000	0.000
184	C	209	GLN	0	-0.036	-0.016	41.846	0.024	0.024	0.000	0.000	0.000	0.000
185	C	210	TYR	0	-0.011	-0.032	44.340	0.207	0.207	0.000	0.000	0.000	0.000
186	C	211	THR	0	0.016	0.008	41.992	-0.278	-0.278	0.000	0.000	0.000	0.000
187	C	213	VAL	0	0.050	0.014	41.491	-0.233	-0.233	0.000	0.000	0.000	0.000
188	C	214	VAL	0	-0.003	0.000	40.183	0.193	0.193	0.000	0.000	0.000	0.000
189	C	215	THR	0	0.013	-0.007	40.850	-0.139	-0.139	0.000	0.000	0.000	0.000
190	C	216	TYR	0	-0.003	-0.016	34.829	0.139	0.139	0.000	0.000	0.000	0.000
191	C	217	PRO	0	0.011	0.011	40.604	-0.100	-0.100	0.000	0.000	0.000	0.000
192	C	218	GLU	-1	-0.823	-0.946	33.928	-9.057	-9.057	0.000	0.000	0.000	0.000
193	C	219	ASN	0	-0.050	-0.023	34.382	0.074	0.074	0.000	0.000	0.000	0.000
194	C	220	GLY	0	0.013	0.007	38.327	-0.015	-0.015	0.000	0.000	0.000	0.000
195	C	221	ARG	1	0.892	0.974	31.834	9.004	9.004	0.000	0.000	0.000	0.000
196	C	222	LEU	0	-0.004	-0.007	39.272	0.075	0.075	0.000	0.000	0.000	0.000
197	C	223	PHE	0	-0.024	-0.012	33.855	-0.182	-0.182	0.000	0.000	0.000	0.000
198	C	224	HIS	0	0.060	0.025	37.866	0.222	0.222	0.000	0.000	0.000	0.000
199	C	225	LEU	0	-0.022	-0.003	34.588	-0.263	-0.263	0.000	0.000	0.000	0.000
200	C	226	THR	0	-0.054	-0.043	37.369	0.329	0.329	0.000	0.000	0.000	0.000
201	C	227	ARG	1	0.816	0.901	33.263	8.746	8.746	0.000	0.000	0.000	0.000
202	C	228	THR	0	-0.008	0.005	38.041	0.168	0.168	0.000	0.000	0.000	0.000
203	C	229	VAL	0	0.015	0.001	38.561	-0.246	-0.246	0.000	0.000	0.000	0.000
204	C	230	THR	0	0.011	0.011	40.507	0.200	0.200	0.000	0.000	0.000	0.000
205	C	231	VAL	0	0.004	0.016	42.404	-0.081	-0.081	0.000	0.000	0.000	0.000
206	C	232	LYS	1	0.842	0.929	44.815	6.881	6.881	0.000	0.000	0.000	0.000
207	C	233	VAL	0	-0.016	0.005	46.546	-0.067	-0.067	0.000	0.000	0.000	0.000
208	C	234	VAL	0	-0.032	-0.022	46.019	-0.004	-0.004	0.000	0.000	0.000	0.000
209	C	235	GLY	0	0.051	0.025	49.410	0.090	0.090	0.000	0.000	0.000	0.000
210	C	236	SER	0	-0.015	0.001	50.856	-0.110	-0.110	0.000	0.000	0.000	0.000
211	C	237	PRO	0	0.036	-0.002	50.295	0.045	0.045	0.000	0.000	0.000	0.000
212	C	238	LYS	1	0.894	0.952	52.756	5.410	5.410	0.000	0.000	0.000	0.000
213	C	239	ASP	-1	-0.849	-0.911	55.895	-5.461	-5.461	0.000	0.000	0.000	0.000
214	C	240	ALA	0	-0.046	-0.021	52.751	-0.017	-0.017	0.000	0.000	0.000	0.000
215	C	241	LEU	0	-0.013	-0.006	54.552	0.076	0.076	0.000	0.000	0.000	0.000
216	C	242	PRO	0	0.010	0.006	54.244	-0.130	-0.130	0.000	0.000	0.000	0.000
217	C	243	PRO	0	-0.021	0.011	52.382	0.057	0.057	0.000	0.000	0.000	0.000
218	C	244	GLN	0	-0.032	-0.014	54.870	0.198	0.198	0.000	0.000	0.000	0.000
219	C	245	ILE	0	0.015	0.020	56.710	-0.077	-0.077	0.000	0.000	0.000	0.000
220	C	246	TYR	0	-0.052	-0.019	57.807	0.113	0.113	0.000	0.000	0.000	0.000
221	C	247	SER	0	-0.041	-0.003	59.893	0.139	0.139	0.000	0.000	0.000	0.000
222	C	248	PRO	0	0.058	0.013	59.101	-0.105	-0.105	0.000	0.000	0.000	0.000
223	C	249	ASN	0	0.041	0.004	62.243	-0.026	-0.026	0.000	0.000	0.000	0.000
224	C	250	ASP	-1	-0.852	-0.937	65.416	-4.639	-4.639	0.000	0.000	0.000	0.000
225	C	251	ARG	1	0.847	0.913	68.820	4.440	4.440	0.000	0.000	0.000	0.000
226	C	252	VAL	0	-0.007	0.021	64.991	0.039	0.039	0.000	0.000	0.000	0.000
227	C	253	VAL	0	-0.023	-0.013	68.061	-0.015	-0.015	0.000	0.000	0.000	0.000
228	C	254	TYR	0	-0.008	-0.013	62.896	-0.022	-0.022	0.000	0.000	0.000	0.000
229	C	255	GLU	-1	-0.866	-0.942	67.361	-4.377	-4.377	0.000	0.000	0.000	0.000
230	C	256	LYS	1	0.861	0.911	65.512	4.799	4.799	0.000	0.000	0.000	0.000
231	C	257	GLU	-1	-0.861	-0.893	69.313	-4.341	-4.341	0.000	0.000	0.000	0.000
232	C	258	PRO	0	-0.013	0.003	71.957	0.038	0.038	0.000	0.000	0.000	0.000
233	C	259	GLY	0	0.029	0.017	71.758	0.041	0.041	0.000	0.000	0.000	0.000
234	C	260	GLU	-1	-0.909	-0.933	68.101	-4.696	-4.696	0.000	0.000	0.000	0.000
235	C	261	GLU	-1	-0.778	-0.875	61.642	-5.268	-5.268	0.000	0.000	0.000	0.000
236	C	262	LEU	0	0.027	0.026	61.449	0.025	0.025	0.000	0.000	0.000	0.000
237	C	263	VAL	0	0.006	0.009	58.470	-0.091	-0.091	0.000	0.000	0.000	0.000
238	C	264	ILE	0	0.009	0.018	58.643	0.090	0.090	0.000	0.000	0.000	0.000
239	C	265	PRO	0	-0.029	-0.002	56.475	-0.122	-0.122	0.000	0.000	0.000	0.000
240	C	266	CYS	0	-0.052	-0.017	54.488	-0.044	-0.044	0.000	0.000	0.000	0.000
241	C	267	LYS	1	0.921	0.968	54.625	5.417	5.417	0.000	0.000	0.000	0.000
242	C	268	VAL	0	0.037	0.004	53.063	0.109	0.109	0.000	0.000	0.000	0.000
243	C	269	TYR	0	-0.032	-0.014	53.566	-0.111	-0.111	0.000	0.000	0.000	0.000
244	C	270	PHE	0	0.009	-0.015	50.316	0.021	0.021	0.000	0.000	0.000	0.000
245	C	271	SER	0	0.002	-0.003	51.763	-0.018	-0.018	0.000	0.000	0.000	0.000
246	C	272	PHE	0	0.017	0.012	44.775	-0.137	-0.137	0.000	0.000	0.000	0.000
247	C	273	ILE	0	-0.056	-0.039	46.384	0.105	0.105	0.000	0.000	0.000	0.000
248	C	274	MET	0	-0.046	-0.014	41.338	-0.018	-0.018	0.000	0.000	0.000	0.000
249	C	275	ASP	-1	-0.906	-0.944	40.067	-8.039	-8.039	0.000	0.000	0.000	0.000
250	C	276	SER	0	-0.025	-0.013	42.217	0.086	0.086	0.000	0.000	0.000	0.000
251	C	277	HIS	0	-0.008	0.000	38.980	0.052	0.052	0.000	0.000	0.000	0.000
252	C	278	ASN	0	-0.048	-0.032	43.460	0.134	0.134	0.000	0.000	0.000	0.000
253	C	279	GLU	-1	-0.913	-0.963	44.775	-7.182	-7.182	0.000	0.000	0.000	0.000
254	C	280	VAL	0	-0.015	-0.015	47.375	0.163	0.163	0.000	0.000	0.000	0.000
255	C	281	TRP	0	-0.045	-0.003	48.688	-0.159	-0.159	0.000	0.000	0.000	0.000
256	C	282	TRP	0	0.020	0.001	50.591	0.168	0.168	0.000	0.000	0.000	0.000
257	C	283	THR	0	-0.094	-0.039	52.425	-0.074	-0.074	0.000	0.000	0.000	0.000
258	C	284	ILE	0	0.005	-0.002	54.933	0.104	0.104	0.000	0.000	0.000	0.000
259	C	285	ASP	-1	-0.854	-0.935	56.872	-5.280	-5.280	0.000	0.000	0.000	0.000
260	C	286	GLY	0	0.045	0.029	55.452	-0.020	-0.020	0.000	0.000	0.000	0.000
261	C	287	LYS	1	0.897	0.943	46.713	6.498	6.498	0.000	0.000	0.000	0.000
262	C	288	LYS	1	1.019	1.017	47.129	6.710	6.710	0.000	0.000	0.000	0.000
263	C	299	ASN	0	-0.037	-0.027	48.319	-0.123	-0.123	0.000	0.000	0.000	0.000
264	C	300	GLU	-1	-0.842	-0.937	45.981	-6.556	-6.556	0.000	0.000	0.000	0.000
265	C	301	SER	0	-0.070	-0.015	47.169	-0.055	-0.055	0.000	0.000	0.000	0.000
266	C	302	VAL	0	0.042	0.011	45.130	0.086	0.086	0.000	0.000	0.000	0.000
267	C	303	SER	0	-0.056	-0.015	48.411	-0.050	-0.050	0.000	0.000	0.000	0.000
268	C	304	TYR	0	0.004	0.003	44.013	-0.014	-0.014	0.000	0.000	0.000	0.000
269	C	305	SER	0	-0.023	-0.013	49.670	0.050	0.050	0.000	0.000	0.000	0.000
270	C	306	SER	0	0.003	-0.004	50.581	-0.116	-0.116	0.000	0.000	0.000	0.000
271	C	307	THR	0	-0.039	-0.037	50.451	-0.105	-0.105	0.000	0.000	0.000	0.000
272	C	308	GLU	-1	-0.872	-0.956	44.815	-7.242	-7.242	0.000	0.000	0.000	0.000
273	C	309	ASP	-1	-0.808	-0.879	48.430	-6.148	-6.148	0.000	0.000	0.000	0.000
274	C	310	GLU	-1	-0.832	-0.912	45.332	-6.998	-6.998	0.000	0.000	0.000	0.000
275	C	311	THR	0	-0.051	-0.031	50.087	0.176	0.176	0.000	0.000	0.000	0.000
276	C	312	ARG	1	0.930	0.968	43.581	6.904	6.904	0.000	0.000	0.000	0.000
277	C	313	THR	0	-0.026	-0.028	50.973	0.200	0.200	0.000	0.000	0.000	0.000
278	C	314	GLN	0	0.001	0.001	48.435	-0.049	-0.049	0.000	0.000	0.000	0.000
279	C	315	ILE	0	-0.024	-0.007	51.871	0.144	0.144	0.000	0.000	0.000	0.000
280	C	316	LEU	0	0.018	0.026	52.897	-0.122	-0.122	0.000	0.000	0.000	0.000
281	C	317	SER	0	-0.033	-0.081	54.891	0.141	0.141	0.000	0.000	0.000	0.000
282	C	318	ILE	0	0.004	0.010	55.371	-0.126	-0.126	0.000	0.000	0.000	0.000
283	C	319	LYS	1	0.840	0.897	57.261	5.438	5.438	0.000	0.000	0.000	0.000
284	C	320	LYS	1	0.828	0.882	59.664	4.805	4.805	0.000	0.000	0.000	0.000
285	C	321	VAL	0	-0.032	0.005	60.787	0.093	0.093	0.000	0.000	0.000	0.000
286	C	322	THR	0	0.035	0.000	63.731	0.026	0.026	0.000	0.000	0.000	0.000
287	C	323	PRO	0	0.030	0.031	64.074	0.070	0.070	0.000	0.000	0.000	0.000
288	C	324	GLU	-1	-0.959	-1.015	64.251	-4.939	-4.939	0.000	0.000	0.000	0.000
289	C	325	ASP	-1	-0.886	-0.953	61.330	-5.239	-5.239	0.000	0.000	0.000	0.000
290	C	326	LEU	0	-0.009	0.026	63.381	-0.053	-0.053	0.000	0.000	0.000	0.000
291	C	327	ARG	1	0.907	0.986	66.268	4.733	4.733	0.000	0.000	0.000	0.000
292	C	328	ARG	1	0.893	0.974	58.735	5.310	5.310	0.000	0.000	0.000	0.000
293	C	329	ASN	0	0.015	0.015	62.077	-0.016	-0.016	0.000	0.000	0.000	0.000
294	C	330	TYR	0	-0.072	-0.068	58.877	-0.127	-0.127	0.000	0.000	0.000	0.000
295	C	331	VAL	0	0.058	0.024	57.589	0.086	0.086	0.000	0.000	0.000	0.000
296	C	333	HIS	0	0.040	0.024	52.782	0.141	0.141	0.000	0.000	0.000	0.000
297	C	334	ALA	0	0.034	0.000	51.751	-0.095	-0.095	0.000	0.000	0.000	0.000
298	C	335	ARG	1	0.869	0.916	47.459	6.615	6.615	0.000	0.000	0.000	0.000
299	C	336	ASN	0	0.047	0.009	48.522	-0.076	-0.076	0.000	0.000	0.000	0.000
300	C	337	THR	0	0.018	-0.005	47.261	0.035	0.035	0.000	0.000	0.000	0.000
301	C	338	LYS	1	0.903	0.957	49.198	6.044	6.044	0.000	0.000	0.000	0.000
302	C	339	GLY	0	-0.002	0.003	52.387	0.145	0.145	0.000	0.000	0.000	0.000
303	C	340	GLU	-1	-0.868	-0.928	52.344	-6.208	-6.208	0.000	0.000	0.000	0.000
304	C	341	ALA	0	-0.046	-0.010	54.613	0.123	0.123	0.000	0.000	0.000	0.000
305	C	342	GLU	-1	-0.886	-0.957	56.088	-5.569	-5.569	0.000	0.000	0.000	0.000
306	C	343	GLN	0	-0.027	-0.008	58.697	0.090	0.090	0.000	0.000	0.000	0.000
307	C	344	ALA	0	0.007	0.011	60.296	-0.073	-0.073	0.000	0.000	0.000	0.000
308	C	345	ALA	0	-0.033	-0.016	61.642	0.061	0.061	0.000	0.000	0.000	0.000
309	C	346	LYS	1	0.924	0.973	63.438	4.586	4.586	0.000	0.000	0.000	0.000
310	C	347	VAL	0	0.012	-0.002	63.489	-0.002	-0.002	0.000	0.000	0.000	0.000
311	C	348	LYS	1	0.904	0.941	66.894	4.285	4.285	0.000	0.000	0.000	0.000

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