FMO DATABASE

FMODB ID: 8566Y

Calculation Name: 4ZXB-D-Xray372

Preferred Name:

Target Type:

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

ligand 3-letter code: NAG

PDB ID: 4ZXB

Chain ID: D

ChEMBL ID:

UniProt ID: P01865

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	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	181
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1654514.04013
FMO2-HF: Nuclear repulsion	1584916.05247
FMO2-HF: Total energy	-69597.98766
FMO2-MP2: Total energy	-69800.503153

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(D:1:ASP)

Summations of interaction energy for fragment #1(D: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.
-15.82	-10.12	2.39	-2.96	-5.129	0.023

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.926 / q_NPA : -0.968

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	D	3	GLN	0	0.019	0.011	2.714	-5.241	-2.313	0.247	-1.259	-1.917	0.005
4	D	4	MET	0	0.007	0.014	5.745	-2.822	-2.822	0.000	0.000	0.000	0.000
5	D	5	THR	0	-0.014	-0.018	8.685	-0.391	-0.391	0.000	0.000	0.000	0.000
6	D	6	GLN	0	0.005	-0.038	11.746	0.229	0.229	0.000	0.000	0.000	0.000
7	D	7	SER	0	-0.063	0.007	14.468	-0.519	-0.519	0.000	0.000	0.000	0.000
8	D	8	PRO	0	0.046	0.015	18.073	-0.050	-0.050	0.000	0.000	0.000	0.000
9	D	9	SER	0	0.073	0.027	18.367	0.080	0.080	0.000	0.000	0.000	0.000
10	D	10	SER	0	-0.044	-0.010	19.903	-0.106	-0.106	0.000	0.000	0.000	0.000
11	D	11	LEU	0	0.024	0.004	23.380	0.032	0.032	0.000	0.000	0.000	0.000
12	D	12	SER	0	-0.009	0.009	25.897	-0.104	-0.104	0.000	0.000	0.000	0.000
13	D	13	ALA	0	0.005	0.006	29.597	-0.064	-0.064	0.000	0.000	0.000	0.000
14	D	14	SER	0	-0.003	-0.003	31.438	-0.146	-0.146	0.000	0.000	0.000	0.000
15	D	15	LEU	0	0.007	-0.003	33.940	0.151	0.151	0.000	0.000	0.000	0.000
16	D	16	GLY	0	-0.007	-0.006	34.938	-0.201	-0.201	0.000	0.000	0.000	0.000
17	D	17	GLU	-1	-0.935	-0.960	31.596	9.298	9.298	0.000	0.000	0.000	0.000
18	D	18	ARG	1	0.976	0.997	29.078	-9.821	-9.821	0.000	0.000	0.000	0.000
19	D	19	VAL	0	-0.002	0.000	26.308	0.008	0.008	0.000	0.000	0.000	0.000
20	D	20	SER	0	-0.040	-0.048	23.502	-0.019	-0.019	0.000	0.000	0.000	0.000
21	D	21	LEU	0	-0.007	0.026	19.282	-0.049	-0.049	0.000	0.000	0.000	0.000
22	D	22	THR	0	0.009	-0.007	17.176	-0.217	-0.217	0.000	0.000	0.000	0.000
23	D	23	CYS	0	-0.068	-0.010	12.396	0.467	0.467	0.000	0.000	0.000	0.000
24	D	24	ARG	1	0.950	0.990	13.195	-17.723	-17.723	0.000	0.000	0.000	0.000
25	D	25	ALA	0	-0.007	-0.002	9.357	1.373	1.373	0.000	0.000	0.000	0.000
26	D	26	SER	0	-0.077	-0.021	5.335	-1.780	-1.780	0.000	0.000	0.000	0.000
27	D	27	GLN	0	0.034	0.027	5.176	2.081	2.075	-0.001	-0.006	0.014	0.000
28	D	28	ASP	-1	-0.846	-0.940	8.651	18.714	18.714	0.000	0.000	0.000	0.000
29	D	29	ILE	0	-0.004	-0.011	8.415	1.417	1.417	0.000	0.000	0.000	0.000
30	D	30	GLY	0	-0.010	-0.007	10.925	-0.616	-0.616	0.000	0.000	0.000	0.000
31	D	31	GLY	0	-0.020	-0.005	14.486	-0.947	-0.947	0.000	0.000	0.000	0.000
32	D	32	ASN	0	-0.039	-0.007	12.333	-1.769	-1.769	0.000	0.000	0.000	0.000
33	D	33	LEU	0	0.001	-0.012	11.835	1.860	1.860	0.000	0.000	0.000	0.000
34	D	34	TYR	0	-0.005	-0.009	13.672	-1.349	-1.349	0.000	0.000	0.000	0.000
35	D	35	TRP	0	0.006	0.002	14.829	1.067	1.067	0.000	0.000	0.000	0.000
36	D	36	LEU	0	-0.004	-0.005	14.768	-0.611	-0.611	0.000	0.000	0.000	0.000
37	D	37	GLN	0	0.016	0.006	18.292	0.049	0.049	0.000	0.000	0.000	0.000
38	D	38	GLN	0	-0.038	-0.035	19.792	0.465	0.465	0.000	0.000	0.000	0.000
39	D	39	GLY	0	0.033	0.016	21.903	-0.253	-0.253	0.000	0.000	0.000	0.000
40	D	40	PRO	0	0.044	0.006	24.960	0.351	0.351	0.000	0.000	0.000	0.000
41	D	41	ASP	-1	-0.901	-0.942	27.487	10.781	10.781	0.000	0.000	0.000	0.000
42	D	42	GLY	0	-0.001	0.017	23.587	0.101	0.101	0.000	0.000	0.000	0.000
43	D	43	THR	0	-0.045	-0.037	22.581	0.811	0.811	0.000	0.000	0.000	0.000
44	D	44	ILE	0	0.023	0.012	17.504	0.001	0.001	0.000	0.000	0.000	0.000
45	D	45	LYS	1	0.925	0.980	21.418	-11.514	-11.514	0.000	0.000	0.000	0.000
46	D	46	ARG	1	0.811	0.879	18.205	-14.636	-14.636	0.000	0.000	0.000	0.000
47	D	47	LEU	0	-0.052	-0.019	20.441	-0.693	-0.693	0.000	0.000	0.000	0.000
48	D	48	ILE	0	0.015	-0.002	19.390	-0.515	-0.515	0.000	0.000	0.000	0.000
49	D	49	TYR	0	-0.007	-0.005	18.207	0.942	0.942	0.000	0.000	0.000	0.000
50	D	50	ALA	0	0.060	0.024	17.794	-0.623	-0.623	0.000	0.000	0.000	0.000
51	D	51	THR	0	-0.031	-0.014	17.366	-0.502	-0.502	0.000	0.000	0.000	0.000
52	D	52	SER	0	-0.058	-0.048	18.735	-0.381	-0.381	0.000	0.000	0.000	0.000
53	D	53	SER	0	-0.049	0.001	21.883	-0.735	-0.735	0.000	0.000	0.000	0.000
54	D	54	LEU	0	0.005	0.009	22.739	0.491	0.491	0.000	0.000	0.000	0.000
55	D	55	ASP	-1	-0.763	-0.863	22.104	13.372	13.372	0.000	0.000	0.000	0.000
56	D	56	SER	0	-0.017	-0.020	25.360	-0.468	-0.468	0.000	0.000	0.000	0.000
57	D	57	GLY	0	0.011	0.001	28.633	0.111	0.111	0.000	0.000	0.000	0.000
58	D	58	VAL	0	-0.044	0.000	25.136	-0.069	-0.069	0.000	0.000	0.000	0.000
59	D	59	PRO	0	0.013	0.008	28.379	-0.160	-0.160	0.000	0.000	0.000	0.000
60	D	60	LYS	1	0.989	0.969	29.329	-9.010	-9.010	0.000	0.000	0.000	0.000
61	D	61	ARG	1	0.756	0.876	29.714	-9.551	-9.551	0.000	0.000	0.000	0.000
62	D	62	PHE	0	-0.010	0.014	24.743	0.149	0.149	0.000	0.000	0.000	0.000
63	D	63	SER	0	-0.024	-0.016	25.473	-0.171	-0.171	0.000	0.000	0.000	0.000
64	D	64	GLY	0	0.066	0.032	21.851	0.345	0.345	0.000	0.000	0.000	0.000
65	D	65	SER	0	-0.044	-0.019	21.407	-0.456	-0.456	0.000	0.000	0.000	0.000
66	D	66	ARG	1	0.917	0.944	15.847	-16.102	-16.102	0.000	0.000	0.000	0.000
67	D	67	SER	0	-0.009	-0.003	20.096	-0.817	-0.817	0.000	0.000	0.000	0.000
68	D	68	GLY	0	0.026	0.027	18.936	0.224	0.224	0.000	0.000	0.000	0.000
69	D	69	SER	0	-0.002	-0.008	13.449	-0.093	-0.093	0.000	0.000	0.000	0.000
70	D	70	ASP	-1	-0.867	-0.928	14.593	17.056	17.056	0.000	0.000	0.000	0.000
71	D	71	TYR	0	0.012	-0.002	13.987	-0.946	-0.946	0.000	0.000	0.000	0.000
72	D	72	SER	0	0.035	0.007	17.352	0.231	0.231	0.000	0.000	0.000	0.000
73	D	73	LEU	0	-0.027	0.014	19.917	-0.187	-0.187	0.000	0.000	0.000	0.000
74	D	74	THR	0	-0.035	-0.032	21.439	-0.107	-0.107	0.000	0.000	0.000	0.000
75	D	75	ILE	0	0.013	0.017	25.047	-0.066	-0.066	0.000	0.000	0.000	0.000
76	D	76	SER	0	-0.051	-0.050	27.727	-0.159	-0.159	0.000	0.000	0.000	0.000
77	D	77	SER	0	0.051	0.008	31.048	-0.258	-0.258	0.000	0.000	0.000	0.000
78	D	78	LEU	0	-0.052	-0.006	28.299	0.022	0.022	0.000	0.000	0.000	0.000
79	D	79	GLU	-1	-0.865	-0.931	31.941	8.376	8.376	0.000	0.000	0.000	0.000
80	D	80	SER	0	0.008	-0.028	32.138	0.245	0.245	0.000	0.000	0.000	0.000
81	D	81	GLU	-1	-0.875	-0.923	31.457	9.484	9.484	0.000	0.000	0.000	0.000
82	D	82	ASP	-1	-0.747	-0.849	28.162	10.498	10.498	0.000	0.000	0.000	0.000
83	D	83	PHE	0	-0.037	-0.004	27.028	0.448	0.448	0.000	0.000	0.000	0.000
84	D	84	VAL	0	-0.024	-0.007	24.156	-0.090	-0.090	0.000	0.000	0.000	0.000
85	D	85	ASP	-1	-0.856	-0.926	20.066	13.730	13.730	0.000	0.000	0.000	0.000
86	D	86	TYR	0	-0.045	-0.051	19.292	-0.068	-0.068	0.000	0.000	0.000	0.000
87	D	87	TYR	0	0.030	0.044	13.944	0.595	0.595	0.000	0.000	0.000	0.000
88	D	89	LEU	0	-0.007	-0.007	9.182	1.054	1.054	0.000	0.000	0.000	0.000
89	D	90	GLN	0	0.020	0.013	5.085	-5.509	-5.509	0.000	0.000	0.000	0.000
90	D	91	TYR	0	0.008	-0.012	8.807	1.499	1.499	0.000	0.000	0.000	0.000
91	D	92	SER	0	-0.040	0.005	8.466	-1.715	-1.715	0.000	0.000	0.000	0.000
92	D	93	SER	0	-0.043	-0.041	5.577	-0.687	-0.687	0.000	0.000	0.000	0.000
93	D	94	SER	0	0.013	-0.002	5.875	0.721	0.721	0.000	0.000	0.000	0.000
94	D	95	PRO	0	0.005	0.039	2.652	-9.908	-7.677	1.980	-1.540	-2.671	0.018
95	D	96	TRP	0	0.030	0.009	4.633	0.337	0.370	-0.001	-0.007	-0.024	0.000
96	D	97	THR	0	-0.035	-0.030	2.820	-0.009	0.505	0.165	-0.148	-0.531	0.000
97	D	98	PHE	0	0.015	-0.007	6.004	-3.522	-3.522	0.000	0.000	0.000	0.000
98	D	99	GLY	0	-0.009	-0.006	8.618	1.554	1.554	0.000	0.000	0.000	0.000
99	D	100	GLY	0	-0.029	-0.031	11.125	-0.020	-0.020	0.000	0.000	0.000	0.000
100	D	101	GLY	0	0.027	0.018	13.102	-0.574	-0.574	0.000	0.000	0.000	0.000
101	D	102	THR	0	-0.079	-0.056	16.121	-0.003	-0.003	0.000	0.000	0.000	0.000
102	D	103	LYS	1	0.915	0.964	19.596	-11.583	-11.583	0.000	0.000	0.000	0.000
103	D	104	LEU	0	-0.027	-0.016	22.866	-0.264	-0.264	0.000	0.000	0.000	0.000
104	D	105	GLU	-1	-0.910	-0.939	25.985	9.992	9.992	0.000	0.000	0.000	0.000
105	D	106	ILE	0	-0.004	-0.006	29.176	-0.058	-0.058	0.000	0.000	0.000	0.000
106	D	107	LYS	1	0.902	0.948	32.787	-8.950	-8.950	0.000	0.000	0.000	0.000
107	D	108	ARG	1	0.858	0.928	34.368	-7.845	-7.845	0.000	0.000	0.000	0.000
108	D	109	ALA	0	-0.010	-0.004	37.826	0.037	0.037	0.000	0.000	0.000	0.000
109	D	110	ASP	-1	-0.809	-0.902	38.233	8.153	8.153	0.000	0.000	0.000	0.000
110	D	111	ALA	0	-0.033	-0.025	40.307	-0.215	-0.215	0.000	0.000	0.000	0.000
111	D	112	ALA	0	0.029	0.019	40.921	0.177	0.177	0.000	0.000	0.000	0.000
112	D	113	PRO	0	-0.038	0.001	40.900	-0.046	-0.046	0.000	0.000	0.000	0.000
113	D	114	THR	0	0.009	-0.001	42.800	-0.231	-0.231	0.000	0.000	0.000	0.000
114	D	115	VAL	0	-0.030	-0.019	43.420	0.099	0.099	0.000	0.000	0.000	0.000
115	D	116	SER	0	-0.030	-0.018	45.689	-0.252	-0.252	0.000	0.000	0.000	0.000
116	D	117	ILE	0	-0.023	-0.004	46.239	0.137	0.137	0.000	0.000	0.000	0.000
117	D	118	PHE	0	-0.019	-0.013	46.832	-0.169	-0.169	0.000	0.000	0.000	0.000
118	D	119	PRO	0	-0.002	-0.002	48.437	0.128	0.128	0.000	0.000	0.000	0.000
119	D	120	PRO	0	0.018	0.011	48.682	-0.001	-0.001	0.000	0.000	0.000	0.000
120	D	121	SER	0	0.021	0.021	50.068	-0.174	-0.174	0.000	0.000	0.000	0.000
121	D	122	SER	0	0.030	-0.003	52.049	0.051	0.051	0.000	0.000	0.000	0.000
122	D	123	GLU	-1	-0.867	-0.948	52.435	5.830	5.830	0.000	0.000	0.000	0.000
123	D	124	GLN	0	-0.032	-0.002	45.342	-0.004	-0.004	0.000	0.000	0.000	0.000
124	D	125	LEU	0	-0.006	-0.019	50.621	0.013	0.013	0.000	0.000	0.000	0.000
125	D	126	THR	0	-0.051	-0.016	52.991	-0.003	-0.003	0.000	0.000	0.000	0.000
126	D	127	SER	0	-0.021	-0.011	50.175	-0.025	-0.025	0.000	0.000	0.000	0.000
127	D	128	GLY	0	-0.018	0.005	50.824	0.075	0.075	0.000	0.000	0.000	0.000
128	D	129	GLY	0	-0.032	-0.003	47.454	0.070	0.070	0.000	0.000	0.000	0.000
129	D	130	ALA	0	-0.014	-0.029	47.064	-0.125	-0.125	0.000	0.000	0.000	0.000
130	D	131	SER	0	-0.028	0.003	43.625	0.143	0.143	0.000	0.000	0.000	0.000
131	D	132	VAL	0	-0.005	0.005	44.822	-0.116	-0.116	0.000	0.000	0.000	0.000
132	D	133	VAL	0	0.032	0.016	42.201	0.188	0.188	0.000	0.000	0.000	0.000
133	D	134	CYS	0	-0.020	-0.014	42.668	-0.238	-0.238	0.000	0.000	0.000	0.000
134	D	135	PHE	0	-0.008	0.002	41.260	0.201	0.201	0.000	0.000	0.000	0.000
135	D	136	LEU	0	-0.013	-0.018	38.525	-0.185	-0.185	0.000	0.000	0.000	0.000
136	D	137	ASN	0	0.067	0.004	39.927	0.375	0.375	0.000	0.000	0.000	0.000
137	D	138	ASN	0	0.030	0.014	40.527	-0.276	-0.276	0.000	0.000	0.000	0.000
138	D	139	PHE	0	-0.039	-0.005	35.060	-0.166	-0.166	0.000	0.000	0.000	0.000
139	D	140	TYR	0	0.052	0.017	32.873	0.127	0.127	0.000	0.000	0.000	0.000
140	D	141	PRO	0	-0.001	0.000	33.053	-0.238	-0.238	0.000	0.000	0.000	0.000
141	D	142	LYS	1	1.025	1.004	26.443	-11.313	-11.313	0.000	0.000	0.000	0.000
142	D	143	ASP	-1	-0.937	-0.951	29.457	10.441	10.441	0.000	0.000	0.000	0.000
143	D	144	ILE	0	-0.033	-0.019	32.148	-0.357	-0.357	0.000	0.000	0.000	0.000
144	D	145	ASN	0	-0.033	0.000	33.888	0.270	0.270	0.000	0.000	0.000	0.000
145	D	146	VAL	0	0.050	0.013	35.803	-0.264	-0.264	0.000	0.000	0.000	0.000
146	D	147	LYS	1	0.964	0.993	37.593	-8.016	-8.016	0.000	0.000	0.000	0.000
147	D	159	VAL	0	-0.033	-0.030	36.072	-0.070	-0.070	0.000	0.000	0.000	0.000
148	D	160	LEU	0	-0.034	-0.006	33.087	0.311	0.311	0.000	0.000	0.000	0.000
149	D	161	ASN	0	0.025	-0.005	32.795	-0.537	-0.537	0.000	0.000	0.000	0.000
150	D	162	SER	0	-0.016	0.004	32.646	0.352	0.352	0.000	0.000	0.000	0.000
151	D	163	TRP	0	0.023	-0.013	28.778	-0.237	-0.237	0.000	0.000	0.000	0.000
152	D	164	THR	0	0.018	0.019	32.262	0.149	0.149	0.000	0.000	0.000	0.000
153	D	165	ASP	-1	-0.924	-0.959	30.134	9.967	9.967	0.000	0.000	0.000	0.000
154	D	166	GLN	0	-0.086	-0.060	31.497	-0.050	-0.050	0.000	0.000	0.000	0.000
155	D	167	ASP	-1	-0.857	-0.919	33.435	8.230	8.230	0.000	0.000	0.000	0.000
156	D	168	SER	0	-0.014	-0.020	36.371	-0.078	-0.078	0.000	0.000	0.000	0.000
157	D	169	LYS	1	0.936	0.978	37.239	-7.266	-7.266	0.000	0.000	0.000	0.000
158	D	170	ASP	-1	-0.850	-0.931	40.246	7.587	7.587	0.000	0.000	0.000	0.000
159	D	171	SER	0	-0.001	0.003	36.294	-0.090	-0.090	0.000	0.000	0.000	0.000
160	D	172	THR	0	-0.098	-0.043	36.312	0.158	0.158	0.000	0.000	0.000	0.000
161	D	173	TYR	0	0.024	0.009	31.002	0.308	0.308	0.000	0.000	0.000	0.000
162	D	174	SER	0	0.059	0.032	36.093	-0.359	-0.359	0.000	0.000	0.000	0.000
163	D	175	MET	0	-0.057	-0.002	34.344	0.284	0.284	0.000	0.000	0.000	0.000
164	D	176	SER	0	-0.004	0.007	36.834	-0.330	-0.330	0.000	0.000	0.000	0.000
165	D	177	SER	0	0.003	0.010	37.018	0.218	0.218	0.000	0.000	0.000	0.000
166	D	178	THR	0	-0.008	-0.016	38.489	-0.300	-0.300	0.000	0.000	0.000	0.000
167	D	179	LEU	0	0.030	0.019	39.320	0.136	0.136	0.000	0.000	0.000	0.000
168	D	196	ALA	0	0.045	0.026	40.530	0.021	0.021	0.000	0.000	0.000	0.000
169	D	197	THR	0	-0.109	-0.064	38.401	-0.200	-0.200	0.000	0.000	0.000	0.000
170	D	198	HIS	0	0.060	0.030	36.750	0.024	0.024	0.000	0.000	0.000	0.000
171	D	199	LYS	1	0.893	0.940	36.379	-8.419	-8.419	0.000	0.000	0.000	0.000
172	D	200	THR	0	-0.029	-0.038	38.714	-0.179	-0.179	0.000	0.000	0.000	0.000
173	D	201	SER	0	-0.052	-0.007	42.108	-0.255	-0.255	0.000	0.000	0.000	0.000
174	D	202	THR	0	0.004	0.007	42.730	0.091	0.091	0.000	0.000	0.000	0.000
175	D	203	SER	0	-0.024	-0.020	44.028	0.032	0.032	0.000	0.000	0.000	0.000
176	D	204	PRO	0	-0.019	-0.020	42.578	-0.007	-0.007	0.000	0.000	0.000	0.000
177	D	205	ILE	0	0.044	0.037	44.167	-0.189	-0.189	0.000	0.000	0.000	0.000
178	D	206	VAL	0	-0.009	-0.006	45.326	0.119	0.119	0.000	0.000	0.000	0.000
179	D	207	LYS	1	0.938	0.966	47.248	-6.385	-6.385	0.000	0.000	0.000	0.000
180	D	208	SER	0	-0.010	-0.017	47.907	0.134	0.134	0.000	0.000	0.000	0.000
181	D	209	PHE	0	0.035	0.034	49.444	-0.081	-0.081	0.000	0.000	0.000	0.000

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