FMO DATABASE

FMODB ID: 394ML

Calculation Name: 4XHJ-C-Xray372

Preferred Name:

Target Type:

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

ligand 3-letter code: NAG

PDB ID: 4XHJ

Chain ID: C

ChEMBL ID:

UniProt ID: Q775J3

Base Structure: X-ray

Registration Date: 2023-06-26

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	210
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2114624.719083
FMO2-HF: Nuclear repulsion	2033209.464682
FMO2-HF: Total energy	-81415.254401
FMO2-MP2: Total energy	-81653.380824

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:1:ASP)

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

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.
-82.152	-90.325	25.617	-11.312	-6.13	0.079

Interaction energy analysis for fragmet #1(C:1:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.873 / q_NPA : -0.913

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	3	GLN	0	0.025	0.020	3.812	-0.755	1.175	-0.019	-0.872	-1.038	0.006
4	C	4	MET	0	-0.004	0.002	5.966	-2.072	-2.072	0.000	0.000	0.000	0.000
5	C	5	THR	0	-0.037	-0.029	9.211	-1.191	-1.191	0.000	0.000	0.000	0.000
6	C	6	GLN	0	0.039	0.000	12.633	0.708	0.708	0.000	0.000	0.000	0.000
7	C	7	SER	0	-0.050	0.007	15.862	-0.497	-0.497	0.000	0.000	0.000	0.000
8	C	8	PRO	0	0.102	0.033	19.411	-0.019	-0.019	0.000	0.000	0.000	0.000
9	C	9	SER	0	0.012	0.021	18.964	0.261	0.261	0.000	0.000	0.000	0.000
10	C	10	PHE	0	-0.011	-0.020	20.464	0.229	0.229	0.000	0.000	0.000	0.000
11	C	11	LEU	0	-0.007	0.003	23.955	-0.206	-0.206	0.000	0.000	0.000	0.000
12	C	12	SER	0	0.027	0.009	26.951	-0.094	-0.094	0.000	0.000	0.000	0.000
13	C	13	ALA	0	-0.026	-0.001	30.347	-0.090	-0.090	0.000	0.000	0.000	0.000
14	C	14	SER	0	0.016	0.015	32.664	-0.122	-0.122	0.000	0.000	0.000	0.000
15	C	15	VAL	0	-0.046	-0.034	35.248	0.085	0.085	0.000	0.000	0.000	0.000
16	C	16	GLY	0	-0.026	-0.012	36.118	-0.240	-0.240	0.000	0.000	0.000	0.000
17	C	17	ASP	-1	-0.841	-0.907	33.825	8.701	8.701	0.000	0.000	0.000	0.000
18	C	18	ARG	1	0.965	0.971	30.538	-9.277	-9.277	0.000	0.000	0.000	0.000
19	C	19	VAL	0	-0.023	0.004	26.171	0.044	0.044	0.000	0.000	0.000	0.000
20	C	20	THR	0	0.001	-0.015	24.622	0.011	0.011	0.000	0.000	0.000	0.000
21	C	21	ILE	0	-0.039	-0.007	19.686	0.017	0.017	0.000	0.000	0.000	0.000
22	C	22	THR	0	0.029	0.021	18.357	0.250	0.250	0.000	0.000	0.000	0.000
23	C	23	CYS	0	-0.042	-0.013	13.966	0.562	0.562	0.000	0.000	0.000	0.000
24	C	24	ARG	1	0.862	0.921	13.880	-17.364	-17.364	0.000	0.000	0.000	0.000
25	C	25	ALA	0	0.059	0.043	9.368	1.395	1.395	0.000	0.000	0.000	0.000
26	C	26	SER	0	-0.024	-0.019	6.599	-0.767	-0.767	0.000	0.000	0.000	0.000
27	C	27	GLN	0	-0.007	-0.009	6.828	0.283	0.283	0.000	0.000	0.000	0.000
28	C	28	GLY	0	-0.023	-0.013	9.968	0.154	0.154	0.000	0.000	0.000	0.000
29	C	29	LEU	0	0.024	0.013	7.949	1.467	1.467	0.000	0.000	0.000	0.000
30	C	30	ASP	-1	-0.921	-0.964	11.593	16.645	16.645	0.000	0.000	0.000	0.000
31	C	31	ASN	0	-0.006	-0.011	15.211	-0.477	-0.477	0.000	0.000	0.000	0.000
32	C	32	PHE	0	-0.042	-0.019	12.505	-0.622	-0.622	0.000	0.000	0.000	0.000
33	C	33	LEU	0	-0.009	-0.012	12.258	1.636	1.636	0.000	0.000	0.000	0.000
34	C	34	ALA	0	0.007	0.021	14.336	-1.096	-1.096	0.000	0.000	0.000	0.000
35	C	35	TRP	0	0.023	0.007	16.006	0.670	0.670	0.000	0.000	0.000	0.000
36	C	36	TYR	0	-0.031	-0.041	15.080	-1.457	-1.457	0.000	0.000	0.000	0.000
37	C	37	GLN	0	-0.024	-0.028	19.698	-0.309	-0.309	0.000	0.000	0.000	0.000
38	C	38	GLN	0	0.010	0.002	20.031	0.296	0.296	0.000	0.000	0.000	0.000
39	C	39	LYS	1	0.882	0.936	22.725	-10.872	-10.872	0.000	0.000	0.000	0.000
40	C	40	PRO	0	0.073	0.028	25.361	0.366	0.366	0.000	0.000	0.000	0.000
41	C	41	GLY	0	-0.007	0.007	25.961	-0.388	-0.388	0.000	0.000	0.000	0.000
42	C	42	LYS	1	0.915	0.960	26.461	-10.403	-10.403	0.000	0.000	0.000	0.000
43	C	43	ALA	0	0.023	0.012	22.848	0.447	0.447	0.000	0.000	0.000	0.000
44	C	44	PRO	0	0.001	-0.009	18.556	-0.491	-0.491	0.000	0.000	0.000	0.000
45	C	45	LYS	1	0.961	0.994	21.342	-11.592	-11.592	0.000	0.000	0.000	0.000
46	C	46	LEU	0	-0.010	0.000	18.862	0.096	0.096	0.000	0.000	0.000	0.000
47	C	47	LEU	0	-0.036	-0.021	21.464	-0.805	-0.805	0.000	0.000	0.000	0.000
48	C	48	ILE	0	-0.014	-0.020	20.640	-0.629	-0.629	0.000	0.000	0.000	0.000
49	C	49	TYR	0	0.016	0.019	19.084	0.594	0.594	0.000	0.000	0.000	0.000
50	C	50	ALA	0	0.034	0.034	17.877	0.929	0.929	0.000	0.000	0.000	0.000
51	C	51	ALA	0	0.052	0.024	17.796	-0.183	-0.183	0.000	0.000	0.000	0.000
52	C	52	SER	0	-0.010	-0.019	19.149	-0.262	-0.262	0.000	0.000	0.000	0.000
53	C	53	THR	0	-0.025	-0.001	22.336	-0.440	-0.440	0.000	0.000	0.000	0.000
54	C	54	LEU	0	0.003	0.014	23.423	0.395	0.395	0.000	0.000	0.000	0.000
55	C	55	GLN	0	0.061	0.019	24.184	-0.538	-0.538	0.000	0.000	0.000	0.000
56	C	56	ARG	1	0.898	0.945	26.063	-10.930	-10.930	0.000	0.000	0.000	0.000
57	C	57	GLY	0	0.031	0.012	29.296	0.142	0.142	0.000	0.000	0.000	0.000
58	C	58	VAL	0	-0.088	-0.030	25.975	-0.146	-0.146	0.000	0.000	0.000	0.000
59	C	59	PRO	0	0.017	0.004	29.364	-0.165	-0.165	0.000	0.000	0.000	0.000
60	C	60	SER	0	0.045	0.007	30.254	0.226	0.226	0.000	0.000	0.000	0.000
61	C	61	ARG	1	0.721	0.835	31.479	-9.641	-9.641	0.000	0.000	0.000	0.000
62	C	62	PHE	0	-0.019	0.009	26.143	0.101	0.101	0.000	0.000	0.000	0.000
63	C	63	GLY	0	0.050	0.020	26.582	-0.190	-0.190	0.000	0.000	0.000	0.000
64	C	64	GLY	0	0.005	0.002	22.695	0.319	0.319	0.000	0.000	0.000	0.000
65	C	65	SER	0	-0.020	-0.010	22.257	-0.447	-0.447	0.000	0.000	0.000	0.000
66	C	66	GLY	0	0.044	0.009	19.479	0.383	0.383	0.000	0.000	0.000	0.000
67	C	67	SER	0	0.011	0.008	17.920	-0.251	-0.251	0.000	0.000	0.000	0.000
68	C	68	GLY	0	0.034	0.030	15.296	-0.015	-0.015	0.000	0.000	0.000	0.000
69	C	69	THR	0	-0.008	-0.007	12.167	0.781	0.781	0.000	0.000	0.000	0.000
70	C	70	GLU	-1	-0.866	-0.913	14.121	15.373	15.373	0.000	0.000	0.000	0.000
71	C	71	PHE	0	0.023	0.007	13.435	-0.671	-0.671	0.000	0.000	0.000	0.000
72	C	72	THR	0	0.026	0.008	18.063	0.036	0.036	0.000	0.000	0.000	0.000
73	C	73	LEU	0	-0.048	0.000	21.097	-0.279	-0.279	0.000	0.000	0.000	0.000
74	C	74	THR	0	-0.043	-0.027	22.606	-0.285	-0.285	0.000	0.000	0.000	0.000
75	C	75	ILE	0	-0.005	-0.001	26.302	-0.077	-0.077	0.000	0.000	0.000	0.000
76	C	76	SER	0	-0.032	-0.035	28.865	-0.263	-0.263	0.000	0.000	0.000	0.000
77	C	77	SER	0	0.031	0.013	32.198	-0.282	-0.282	0.000	0.000	0.000	0.000
78	C	78	LEU	0	-0.024	0.004	30.163	0.108	0.108	0.000	0.000	0.000	0.000
79	C	79	GLN	0	0.003	-0.010	32.941	-0.557	-0.557	0.000	0.000	0.000	0.000
80	C	80	PRO	0	0.052	0.021	33.206	0.300	0.300	0.000	0.000	0.000	0.000
81	C	81	GLU	-1	-0.850	-0.900	32.371	9.493	9.493	0.000	0.000	0.000	0.000
82	C	82	ASP	-1	-0.795	-0.878	29.190	10.541	10.541	0.000	0.000	0.000	0.000
83	C	83	PHE	0	-0.009	0.028	28.114	0.463	0.463	0.000	0.000	0.000	0.000
84	C	84	ALA	0	-0.033	-0.019	24.675	0.025	0.025	0.000	0.000	0.000	0.000
85	C	85	THR	0	-0.006	0.001	20.233	-0.225	-0.225	0.000	0.000	0.000	0.000
86	C	86	TYR	0	-0.014	-0.020	20.333	0.137	0.137	0.000	0.000	0.000	0.000
87	C	87	TYR	0	0.017	0.033	15.018	0.235	0.235	0.000	0.000	0.000	0.000
88	C	89	GLN	0	0.008	0.003	10.819	-0.436	-0.436	0.000	0.000	0.000	0.000
89	C	90	GLN	0	0.046	0.015	4.468	-3.449	-3.369	-0.001	-0.003	-0.075	0.000
90	C	91	LEU	0	-0.013	-0.015	9.673	0.139	0.139	0.000	0.000	0.000	0.000
91	C	92	ASN	0	-0.049	-0.026	10.329	-0.270	-0.270	0.000	0.000	0.000	0.000
92	C	93	SER	0	0.055	0.036	5.145	-0.183	-0.183	0.000	0.000	0.000	0.000
93	C	94	TYR	0	0.004	-0.005	6.854	-2.135	-2.135	0.000	0.000	0.000	0.000
94	C	95	SER	0	-0.047	-0.045	1.556	-26.986	-37.583	25.634	-10.347	-4.690	0.073
95	C	96	LEU	0	-0.049	-0.008	4.529	-2.526	-2.425	-0.001	-0.028	-0.072	0.000
96	C	97	THR	0	0.011	-0.002	3.678	-2.688	-2.375	0.004	-0.062	-0.255	0.000
97	C	98	PHE	0	0.006	-0.008	6.967	-3.795	-3.795	0.000	0.000	0.000	0.000
98	C	99	GLY	0	-0.004	-0.004	9.562	1.004	1.004	0.000	0.000	0.000	0.000
99	C	100	PRO	0	-0.031	-0.033	11.672	-0.507	-0.507	0.000	0.000	0.000	0.000
100	C	101	GLY	0	0.006	0.008	13.656	-0.792	-0.792	0.000	0.000	0.000	0.000
101	C	102	THR	0	-0.068	-0.043	16.809	0.006	0.006	0.000	0.000	0.000	0.000
102	C	103	LYS	1	0.935	0.963	20.224	-13.601	-13.601	0.000	0.000	0.000	0.000
103	C	104	VAL	0	0.004	0.003	23.293	-0.173	-0.173	0.000	0.000	0.000	0.000
104	C	105	GLU	-1	-0.871	-0.937	26.411	9.817	9.817	0.000	0.000	0.000	0.000
105	C	106	ILE	0	-0.047	-0.031	29.868	-0.031	-0.031	0.000	0.000	0.000	0.000
106	C	107	LYS	1	0.931	0.966	33.216	-9.255	-9.255	0.000	0.000	0.000	0.000
107	C	108	ARG	1	0.839	0.912	36.195	-7.516	-7.516	0.000	0.000	0.000	0.000
108	C	109	ARG	1	0.959	0.975	39.680	-7.641	-7.641	0.000	0.000	0.000	0.000
109	C	110	THR	0	0.011	0.011	42.634	-0.089	-0.089	0.000	0.000	0.000	0.000
110	C	111	VAL	0	0.019	0.013	43.330	0.179	0.179	0.000	0.000	0.000	0.000
111	C	112	ALA	0	-0.028	-0.005	44.141	-0.152	-0.152	0.000	0.000	0.000	0.000
112	C	113	ALA	0	0.067	0.022	45.460	0.112	0.112	0.000	0.000	0.000	0.000
113	C	114	PRO	0	0.003	0.015	45.561	0.013	0.013	0.000	0.000	0.000	0.000
114	C	115	SER	0	-0.002	0.004	47.153	-0.210	-0.210	0.000	0.000	0.000	0.000
115	C	116	VAL	0	0.014	0.009	48.624	0.093	0.093	0.000	0.000	0.000	0.000
116	C	117	PHE	0	-0.018	-0.002	49.559	-0.199	-0.199	0.000	0.000	0.000	0.000
117	C	118	ILE	0	0.016	-0.007	50.187	0.097	0.097	0.000	0.000	0.000	0.000
118	C	119	PHE	0	0.006	0.003	48.654	-0.095	-0.095	0.000	0.000	0.000	0.000
119	C	120	PRO	0	-0.019	-0.014	52.464	0.045	0.045	0.000	0.000	0.000	0.000
120	C	121	PRO	0	-0.002	0.005	53.819	-0.024	-0.024	0.000	0.000	0.000	0.000
121	C	122	SER	0	0.073	0.029	53.421	0.121	0.121	0.000	0.000	0.000	0.000
122	C	123	ASP	-1	-0.870	-0.934	54.945	5.433	5.433	0.000	0.000	0.000	0.000
123	C	124	GLU	-1	-0.885	-0.937	53.473	5.819	5.819	0.000	0.000	0.000	0.000
124	C	125	GLN	0	0.028	0.043	48.853	0.009	0.009	0.000	0.000	0.000	0.000
125	C	126	LEU	0	0.019	0.040	53.471	0.005	0.005	0.000	0.000	0.000	0.000
126	C	127	LYS	1	0.824	0.900	56.515	-5.507	-5.507	0.000	0.000	0.000	0.000
127	C	128	SER	0	-0.070	-0.050	52.628	0.028	0.028	0.000	0.000	0.000	0.000
128	C	129	GLY	0	0.008	0.010	53.558	0.074	0.074	0.000	0.000	0.000	0.000
129	C	130	THR	0	-0.076	-0.037	49.567	0.094	0.094	0.000	0.000	0.000	0.000
130	C	131	ALA	0	0.041	0.024	52.312	-0.059	-0.059	0.000	0.000	0.000	0.000
131	C	132	SER	0	-0.038	-0.056	48.030	0.104	0.104	0.000	0.000	0.000	0.000
132	C	133	VAL	0	-0.037	0.005	50.120	-0.056	-0.056	0.000	0.000	0.000	0.000
133	C	134	VAL	0	0.025	0.016	45.483	0.070	0.070	0.000	0.000	0.000	0.000
134	C	135	CYS	0	-0.047	-0.015	46.798	-0.040	-0.040	0.000	0.000	0.000	0.000
135	C	136	LEU	0	-0.018	-0.008	44.078	0.166	0.166	0.000	0.000	0.000	0.000
136	C	137	LEU	0	0.013	0.003	43.469	-0.173	-0.173	0.000	0.000	0.000	0.000
137	C	138	ASN	0	-0.002	-0.015	43.003	0.076	0.076	0.000	0.000	0.000	0.000
138	C	139	ASN	0	0.018	-0.013	42.116	-0.112	-0.112	0.000	0.000	0.000	0.000
139	C	140	PHE	0	-0.035	0.000	40.264	-0.146	-0.146	0.000	0.000	0.000	0.000
140	C	141	TYR	0	0.054	0.037	36.424	0.182	0.182	0.000	0.000	0.000	0.000
141	C	142	PRO	0	0.007	-0.019	39.341	-0.190	-0.190	0.000	0.000	0.000	0.000
142	C	143	ARG	1	1.002	0.999	33.124	-9.032	-9.032	0.000	0.000	0.000	0.000
143	C	144	GLU	-1	-0.927	-0.968	37.360	8.160	8.160	0.000	0.000	0.000	0.000
144	C	145	ALA	0	0.040	0.012	40.472	-0.195	-0.195	0.000	0.000	0.000	0.000
145	C	146	LYS	1	0.785	0.890	40.018	-7.532	-7.532	0.000	0.000	0.000	0.000
146	C	147	VAL	0	0.034	0.012	44.165	-0.152	-0.152	0.000	0.000	0.000	0.000
147	C	148	GLN	0	-0.025	-0.009	46.274	0.032	0.032	0.000	0.000	0.000	0.000
148	C	149	TRP	0	0.011	-0.011	46.945	-0.128	-0.128	0.000	0.000	0.000	0.000
149	C	150	LYS	1	0.846	0.912	51.810	-5.693	-5.693	0.000	0.000	0.000	0.000
150	C	151	VAL	0	-0.032	-0.002	52.866	-0.083	-0.083	0.000	0.000	0.000	0.000
151	C	152	ASP	-1	-0.855	-0.924	51.512	6.201	6.201	0.000	0.000	0.000	0.000
152	C	153	ASN	0	-0.041	-0.022	47.146	0.126	0.126	0.000	0.000	0.000	0.000
153	C	154	ALA	0	0.057	0.019	46.786	0.051	0.051	0.000	0.000	0.000	0.000
154	C	155	LEU	0	0.020	-0.014	40.620	0.023	0.023	0.000	0.000	0.000	0.000
155	C	156	GLN	0	-0.008	0.009	43.981	-0.032	-0.032	0.000	0.000	0.000	0.000
156	C	157	SER	0	0.020	-0.005	46.621	-0.066	-0.066	0.000	0.000	0.000	0.000
157	C	158	GLY	0	0.026	0.023	43.136	0.029	0.029	0.000	0.000	0.000	0.000
158	C	159	ASN	0	0.053	0.036	43.305	0.128	0.128	0.000	0.000	0.000	0.000
159	C	160	SER	0	-0.032	-0.013	39.308	0.036	0.036	0.000	0.000	0.000	0.000
160	C	161	GLN	0	-0.078	-0.028	38.925	0.371	0.371	0.000	0.000	0.000	0.000
161	C	162	GLU	-1	-0.841	-0.920	37.956	7.664	7.664	0.000	0.000	0.000	0.000
162	C	163	SER	0	-0.045	-0.007	36.103	0.370	0.370	0.000	0.000	0.000	0.000
163	C	164	VAL	0	-0.029	-0.032	34.588	-0.219	-0.219	0.000	0.000	0.000	0.000
164	C	165	THR	0	-0.012	-0.001	34.028	0.185	0.185	0.000	0.000	0.000	0.000
165	C	166	GLU	-1	-0.904	-0.964	28.415	10.802	10.802	0.000	0.000	0.000	0.000
166	C	167	GLN	0	-0.016	-0.012	32.367	-0.005	-0.005	0.000	0.000	0.000	0.000
167	C	168	ASP	-1	-0.740	-0.850	33.829	8.453	8.453	0.000	0.000	0.000	0.000
168	C	169	SER	0	-0.057	-0.028	33.598	-0.080	-0.080	0.000	0.000	0.000	0.000
169	C	170	LYS	1	0.812	0.883	35.350	-8.431	-8.431	0.000	0.000	0.000	0.000
170	C	171	ASP	-1	-0.774	-0.865	38.891	7.662	7.662	0.000	0.000	0.000	0.000
171	C	172	SER	0	-0.013	-0.006	36.238	-0.123	-0.123	0.000	0.000	0.000	0.000
172	C	173	THR	0	-0.132	-0.072	37.595	0.048	0.048	0.000	0.000	0.000	0.000
173	C	174	TYR	0	-0.023	-0.031	33.299	0.152	0.152	0.000	0.000	0.000	0.000
174	C	175	SER	0	0.037	0.028	38.194	-0.354	-0.354	0.000	0.000	0.000	0.000
175	C	176	LEU	0	-0.031	-0.005	38.588	0.237	0.237	0.000	0.000	0.000	0.000
176	C	177	SER	0	0.006	-0.005	40.172	-0.165	-0.165	0.000	0.000	0.000	0.000
177	C	178	SER	0	0.002	0.016	41.005	0.122	0.122	0.000	0.000	0.000	0.000
178	C	179	THR	0	-0.001	-0.016	42.505	-0.199	-0.199	0.000	0.000	0.000	0.000
179	C	180	LEU	0	0.015	0.030	44.627	0.047	0.047	0.000	0.000	0.000	0.000
180	C	181	THR	0	0.005	-0.005	45.429	-0.020	-0.020	0.000	0.000	0.000	0.000
181	C	182	LEU	0	0.023	0.016	47.861	0.037	0.037	0.000	0.000	0.000	0.000
182	C	183	SER	0	-0.014	-0.012	48.523	-0.044	-0.044	0.000	0.000	0.000	0.000
183	C	184	LYS	1	0.935	0.944	50.567	-6.286	-6.286	0.000	0.000	0.000	0.000
184	C	185	ALA	0	-0.012	0.007	53.689	-0.107	-0.107	0.000	0.000	0.000	0.000
185	C	186	ASP	-1	-0.806	-0.883	53.830	5.783	5.783	0.000	0.000	0.000	0.000
186	C	187	TYR	0	-0.039	-0.040	54.662	-0.082	-0.082	0.000	0.000	0.000	0.000
187	C	188	GLU	-1	-0.735	-0.839	56.054	5.090	5.090	0.000	0.000	0.000	0.000
188	C	189	LYS	1	0.780	0.884	53.042	-6.027	-6.027	0.000	0.000	0.000	0.000
189	C	190	HIS	0	0.019	0.005	57.214	-0.052	-0.052	0.000	0.000	0.000	0.000
190	C	191	LYS	1	0.817	0.887	59.324	-5.050	-5.050	0.000	0.000	0.000	0.000
191	C	192	VAL	0	-0.044	-0.019	58.838	-0.053	-0.053	0.000	0.000	0.000	0.000
192	C	193	TYR	0	0.028	0.020	53.077	0.112	0.112	0.000	0.000	0.000	0.000
193	C	194	ALA	0	-0.005	-0.021	54.332	-0.074	-0.074	0.000	0.000	0.000	0.000
194	C	196	GLU	-1	-0.873	-0.933	50.616	5.805	5.805	0.000	0.000	0.000	0.000
195	C	197	VAL	0	0.061	0.034	46.638	0.151	0.151	0.000	0.000	0.000	0.000
196	C	198	THR	0	-0.014	-0.004	46.982	-0.077	-0.077	0.000	0.000	0.000	0.000
197	C	199	HIS	0	0.037	0.004	43.102	-0.011	-0.011	0.000	0.000	0.000	0.000
198	C	200	GLN	0	0.020	0.006	43.079	-0.133	-0.133	0.000	0.000	0.000	0.000
199	C	201	GLY	0	-0.004	0.002	47.428	-0.073	-0.073	0.000	0.000	0.000	0.000
200	C	202	LEU	0	-0.063	-0.032	48.715	-0.098	-0.098	0.000	0.000	0.000	0.000
201	C	203	SER	0	-0.009	-0.001	51.738	0.008	0.008	0.000	0.000	0.000	0.000
202	C	204	SER	0	0.026	0.012	54.532	-0.045	-0.045	0.000	0.000	0.000	0.000
203	C	205	PRO	0	-0.010	-0.016	51.569	0.036	0.036	0.000	0.000	0.000	0.000
204	C	206	VAL	0	-0.005	0.024	52.665	-0.111	-0.111	0.000	0.000	0.000	0.000
205	C	207	THR	0	-0.012	-0.008	52.915	0.093	0.093	0.000	0.000	0.000	0.000
206	C	208	LYS	1	0.860	0.939	53.718	-5.995	-5.995	0.000	0.000	0.000	0.000
207	C	209	SER	0	0.021	-0.013	54.562	0.117	0.117	0.000	0.000	0.000	0.000
208	C	210	PHE	0	-0.026	-0.015	55.901	-0.070	-0.070	0.000	0.000	0.000	0.000
209	C	211	ASN	0	0.031	0.014	57.961	0.064	0.064	0.000	0.000	0.000	0.000
210	C	212	ARG	1	0.997	1.015	60.571	-5.322	-5.322	0.000	0.000	0.000	0.000

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