FMO DATABASE

FMODB ID: N977Q

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1654967.278395
FMO2-HF: Nuclear repulsion	1585368.696529
FMO2-HF: Total energy	-69598.581866
FMO2-MP2: Total energy	-69801.08608

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.
-17.317	-11.243	2.859	-3.457	-5.476	0.03

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 : -0.915 / q_NPA : -0.962

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	0.039	0.031	2.801	-4.840	-1.888	0.110	-1.261	-1.802	0.005
4	D	4	MET	0	0.004	0.012	5.609	-2.862	-2.862	0.000	0.000	0.000	0.000
5	D	5	THR	0	-0.011	-0.014	8.609	-0.406	-0.406	0.000	0.000	0.000	0.000
6	D	6	GLN	0	-0.001	-0.043	11.619	0.217	0.217	0.000	0.000	0.000	0.000
7	D	7	SER	0	-0.046	0.015	14.370	-0.176	-0.176	0.000	0.000	0.000	0.000
8	D	8	PRO	0	0.028	0.004	17.959	-0.046	-0.046	0.000	0.000	0.000	0.000
9	D	9	SER	0	0.070	0.026	18.167	0.070	0.070	0.000	0.000	0.000	0.000
10	D	10	SER	0	0.001	0.006	19.776	0.035	0.035	0.000	0.000	0.000	0.000
11	D	11	LEU	0	-0.025	-0.013	23.268	0.014	0.014	0.000	0.000	0.000	0.000
12	D	12	SER	0	-0.023	-0.017	25.799	0.061	0.061	0.000	0.000	0.000	0.000
13	D	13	ALA	0	-0.022	-0.013	29.501	-0.071	-0.071	0.000	0.000	0.000	0.000
14	D	14	SER	0	0.007	-0.003	31.363	-0.133	-0.133	0.000	0.000	0.000	0.000
15	D	15	LEU	0	0.008	-0.003	33.894	0.153	0.153	0.000	0.000	0.000	0.000
16	D	16	GLY	0	0.002	0.000	34.905	-0.203	-0.203	0.000	0.000	0.000	0.000
17	D	17	GLU	-1	-0.876	-0.899	31.692	9.239	9.239	0.000	0.000	0.000	0.000
18	D	18	ARG	1	0.976	0.996	29.003	-9.859	-9.859	0.000	0.000	0.000	0.000
19	D	19	VAL	0	-0.030	-0.015	26.222	-0.017	-0.017	0.000	0.000	0.000	0.000
20	D	20	SER	0	-0.002	-0.039	23.480	-0.119	-0.119	0.000	0.000	0.000	0.000
21	D	21	LEU	0	-0.024	0.012	19.209	-0.009	-0.009	0.000	0.000	0.000	0.000
22	D	22	THR	0	-0.011	-0.018	17.174	-0.224	-0.224	0.000	0.000	0.000	0.000
23	D	23	CYS	0	-0.054	-0.008	12.313	0.580	0.580	0.000	0.000	0.000	0.000
24	D	24	ARG	1	0.901	0.947	13.140	-17.933	-17.933	0.000	0.000	0.000	0.000
25	D	25	ALA	0	-0.009	-0.003	9.471	1.404	1.404	0.000	0.000	0.000	0.000
26	D	26	SER	0	-0.076	-0.035	5.595	-1.983	-1.983	0.000	0.000	0.000	0.000
27	D	27	GLN	0	0.025	0.021	5.484	2.696	2.696	0.000	0.000	0.000	0.000
28	D	28	ASP	-1	-0.825	-0.918	8.682	18.918	18.918	0.000	0.000	0.000	0.000
29	D	29	ILE	0	0.005	-0.002	8.447	1.455	1.455	0.000	0.000	0.000	0.000
30	D	30	GLY	0	-0.005	-0.001	10.953	-0.634	-0.634	0.000	0.000	0.000	0.000
31	D	31	GLY	0	-0.005	0.004	14.512	-0.942	-0.942	0.000	0.000	0.000	0.000
32	D	32	ASN	0	-0.056	-0.019	12.303	-1.589	-1.589	0.000	0.000	0.000	0.000
33	D	33	LEU	0	-0.005	-0.018	11.854	1.906	1.906	0.000	0.000	0.000	0.000
34	D	34	TYR	0	-0.005	-0.004	13.487	-2.065	-2.065	0.000	0.000	0.000	0.000
35	D	35	TRP	0	0.001	-0.001	14.902	1.025	1.025	0.000	0.000	0.000	0.000
36	D	36	LEU	0	-0.006	-0.007	14.831	-0.638	-0.638	0.000	0.000	0.000	0.000
37	D	37	GLN	0	0.011	0.002	18.352	0.015	0.015	0.000	0.000	0.000	0.000
38	D	38	GLN	0	-0.033	-0.035	19.492	0.543	0.543	0.000	0.000	0.000	0.000
39	D	39	GLY	0	0.041	0.020	21.924	-0.254	-0.254	0.000	0.000	0.000	0.000
40	D	40	PRO	0	0.039	0.002	24.964	0.345	0.345	0.000	0.000	0.000	0.000
41	D	41	ASP	-1	-0.879	-0.901	27.478	10.908	10.908	0.000	0.000	0.000	0.000
42	D	42	GLY	0	0.006	0.017	23.596	0.088	0.088	0.000	0.000	0.000	0.000
43	D	43	THR	0	-0.049	-0.061	22.538	0.816	0.816	0.000	0.000	0.000	0.000
44	D	44	ILE	0	-0.008	-0.002	17.461	0.012	0.012	0.000	0.000	0.000	0.000
45	D	45	LYS	1	0.932	0.977	21.485	-11.645	-11.645	0.000	0.000	0.000	0.000
46	D	46	ARG	1	0.797	0.866	18.208	-14.658	-14.658	0.000	0.000	0.000	0.000
47	D	47	LEU	0	-0.045	-0.018	20.528	-0.711	-0.711	0.000	0.000	0.000	0.000
48	D	48	ILE	0	0.015	-0.002	19.603	-0.543	-0.543	0.000	0.000	0.000	0.000
49	D	49	TYR	0	-0.004	-0.003	18.329	1.011	1.011	0.000	0.000	0.000	0.000
50	D	50	ALA	0	0.045	0.017	17.946	-0.648	-0.648	0.000	0.000	0.000	0.000
51	D	51	THR	0	-0.011	-0.003	17.385	-0.483	-0.483	0.000	0.000	0.000	0.000
52	D	52	SER	0	-0.030	-0.037	18.828	-0.087	-0.087	0.000	0.000	0.000	0.000
53	D	53	SER	0	-0.070	-0.007	22.005	-0.824	-0.824	0.000	0.000	0.000	0.000
54	D	54	LEU	0	0.001	0.012	22.856	0.486	0.486	0.000	0.000	0.000	0.000
55	D	55	ASP	-1	-0.769	-0.855	22.189	13.449	13.449	0.000	0.000	0.000	0.000
56	D	56	SER	0	-0.014	-0.017	25.487	-0.475	-0.475	0.000	0.000	0.000	0.000
57	D	57	GLY	0	0.011	-0.002	28.753	0.115	0.115	0.000	0.000	0.000	0.000
58	D	58	VAL	0	-0.062	-0.006	25.239	-0.067	-0.067	0.000	0.000	0.000	0.000
59	D	59	PRO	0	0.034	0.017	28.470	-0.150	-0.150	0.000	0.000	0.000	0.000
60	D	60	LYS	1	0.979	0.965	29.397	-9.122	-9.122	0.000	0.000	0.000	0.000
61	D	61	ARG	1	0.691	0.813	29.832	-9.638	-9.638	0.000	0.000	0.000	0.000
62	D	62	PHE	0	-0.007	0.015	24.721	0.174	0.174	0.000	0.000	0.000	0.000
63	D	63	SER	0	-0.022	-0.015	25.519	-0.156	-0.156	0.000	0.000	0.000	0.000
64	D	64	GLY	0	0.062	0.023	21.909	0.345	0.345	0.000	0.000	0.000	0.000
65	D	65	SER	0	-0.053	-0.025	21.423	-0.525	-0.525	0.000	0.000	0.000	0.000
66	D	66	ARG	1	0.872	0.908	15.316	-16.503	-16.503	0.000	0.000	0.000	0.000
67	D	67	SER	0	-0.004	0.008	20.100	-0.806	-0.806	0.000	0.000	0.000	0.000
68	D	68	GLY	0	0.039	0.024	18.945	0.222	0.222	0.000	0.000	0.000	0.000
69	D	69	SER	0	0.010	0.006	13.687	-0.093	-0.093	0.000	0.000	0.000	0.000
70	D	70	ASP	-1	-0.840	-0.898	14.593	17.338	17.338	0.000	0.000	0.000	0.000
71	D	71	TYR	0	0.025	0.002	13.713	-1.014	-1.014	0.000	0.000	0.000	0.000
72	D	72	SER	0	0.039	0.007	17.355	0.230	0.230	0.000	0.000	0.000	0.000
73	D	73	LEU	0	-0.025	0.017	19.861	-0.219	-0.219	0.000	0.000	0.000	0.000
74	D	74	THR	0	-0.019	-0.011	21.449	-0.246	-0.246	0.000	0.000	0.000	0.000
75	D	75	ILE	0	0.017	0.025	24.960	-0.051	-0.051	0.000	0.000	0.000	0.000
76	D	76	SER	0	-0.049	-0.046	27.731	-0.162	-0.162	0.000	0.000	0.000	0.000
77	D	77	SER	0	0.043	0.001	31.052	-0.279	-0.279	0.000	0.000	0.000	0.000
78	D	78	LEU	0	-0.049	0.000	28.252	0.017	0.017	0.000	0.000	0.000	0.000
79	D	79	GLU	-1	-0.805	-0.890	31.941	8.488	8.488	0.000	0.000	0.000	0.000
80	D	80	SER	0	0.023	-0.021	32.130	0.249	0.249	0.000	0.000	0.000	0.000
81	D	81	GLU	-1	-0.868	-0.911	31.280	9.666	9.666	0.000	0.000	0.000	0.000
82	D	82	ASP	-1	-0.752	-0.843	28.128	10.613	10.613	0.000	0.000	0.000	0.000
83	D	83	PHE	0	-0.021	0.004	27.013	0.464	0.464	0.000	0.000	0.000	0.000
84	D	84	VAL	0	-0.049	-0.027	24.136	-0.094	-0.094	0.000	0.000	0.000	0.000
85	D	85	ASP	-1	-0.847	-0.918	20.095	13.617	13.617	0.000	0.000	0.000	0.000
86	D	86	TYR	0	-0.039	-0.042	19.280	-0.053	-0.053	0.000	0.000	0.000	0.000
87	D	87	TYR	0	0.031	0.036	13.924	0.584	0.584	0.000	0.000	0.000	0.000
88	D	89	LEU	0	-0.006	-0.004	9.325	1.118	1.118	0.000	0.000	0.000	0.000
89	D	90	GLN	0	0.020	0.010	5.300	-5.911	-5.911	0.000	0.000	0.000	0.000
90	D	91	TYR	0	0.003	-0.025	8.968	1.721	1.721	0.000	0.000	0.000	0.000
91	D	92	SER	0	-0.035	0.012	8.492	-1.733	-1.733	0.000	0.000	0.000	0.000
92	D	93	SER	0	-0.045	-0.041	5.637	-0.816	-0.816	0.000	0.000	0.000	0.000
93	D	94	SER	0	0.011	-0.003	5.887	0.996	0.996	0.000	0.000	0.000	0.000
94	D	95	PRO	0	-0.005	0.038	2.689	-11.635	-9.215	2.589	-2.014	-2.995	0.025
95	D	96	TRP	0	0.027	0.008	4.848	0.619	0.667	-0.001	-0.005	-0.041	0.000
96	D	97	THR	0	-0.033	-0.027	2.734	0.060	0.714	0.161	-0.177	-0.638	0.000
97	D	98	PHE	0	0.014	-0.010	6.083	-3.765	-3.765	0.000	0.000	0.000	0.000
98	D	99	GLY	0	-0.003	0.000	8.564	1.572	1.572	0.000	0.000	0.000	0.000
99	D	100	GLY	0	-0.034	-0.033	11.068	-0.038	-0.038	0.000	0.000	0.000	0.000
100	D	101	GLY	0	0.019	0.015	12.996	-0.583	-0.583	0.000	0.000	0.000	0.000
101	D	102	THR	0	-0.086	-0.053	16.051	0.012	0.012	0.000	0.000	0.000	0.000
102	D	103	LYS	1	0.903	0.967	19.521	-11.801	-11.801	0.000	0.000	0.000	0.000
103	D	104	LEU	0	-0.027	-0.014	22.792	-0.258	-0.258	0.000	0.000	0.000	0.000
104	D	105	GLU	-1	-0.789	-0.822	25.921	9.912	9.912	0.000	0.000	0.000	0.000
105	D	106	ILE	0	-0.017	-0.013	29.097	-0.060	-0.060	0.000	0.000	0.000	0.000
106	D	107	LYS	1	0.835	0.899	32.687	-9.190	-9.190	0.000	0.000	0.000	0.000
107	D	108	ARG	1	0.799	0.889	34.276	-7.851	-7.851	0.000	0.000	0.000	0.000
108	D	109	ALA	0	-0.004	-0.001	37.729	0.039	0.039	0.000	0.000	0.000	0.000
109	D	110	ASP	-1	-0.820	-0.890	38.222	8.134	8.134	0.000	0.000	0.000	0.000
110	D	111	ALA	0	-0.021	-0.018	40.190	-0.214	-0.214	0.000	0.000	0.000	0.000
111	D	112	ALA	0	0.020	0.014	40.848	0.175	0.175	0.000	0.000	0.000	0.000
112	D	113	PRO	0	-0.025	0.004	40.898	-0.041	-0.041	0.000	0.000	0.000	0.000
113	D	114	THR	0	0.006	0.001	42.775	-0.232	-0.232	0.000	0.000	0.000	0.000
114	D	115	VAL	0	-0.035	-0.024	43.590	0.096	0.096	0.000	0.000	0.000	0.000
115	D	116	SER	0	-0.027	-0.014	45.735	-0.252	-0.252	0.000	0.000	0.000	0.000
116	D	117	ILE	0	-0.021	-0.006	46.314	0.140	0.140	0.000	0.000	0.000	0.000
117	D	118	PHE	0	-0.017	-0.012	46.857	-0.169	-0.169	0.000	0.000	0.000	0.000
118	D	119	PRO	0	0.001	-0.002	48.566	0.128	0.128	0.000	0.000	0.000	0.000
119	D	120	PRO	0	0.012	0.010	48.854	0.002	0.002	0.000	0.000	0.000	0.000
120	D	121	SER	0	0.013	0.018	50.195	-0.173	-0.173	0.000	0.000	0.000	0.000
121	D	122	SER	0	0.037	0.001	52.170	0.052	0.052	0.000	0.000	0.000	0.000
122	D	123	GLU	-1	-0.862	-0.942	52.827	5.797	5.797	0.000	0.000	0.000	0.000
123	D	124	GLN	0	-0.018	-0.004	45.535	-0.017	-0.017	0.000	0.000	0.000	0.000
124	D	125	LEU	0	0.001	-0.012	50.765	0.015	0.015	0.000	0.000	0.000	0.000
125	D	126	THR	0	-0.040	-0.012	53.159	-0.002	-0.002	0.000	0.000	0.000	0.000
126	D	127	SER	0	-0.037	-0.018	50.346	-0.024	-0.024	0.000	0.000	0.000	0.000
127	D	128	GLY	0	-0.018	0.004	51.008	0.074	0.074	0.000	0.000	0.000	0.000
128	D	129	GLY	0	-0.034	-0.004	47.642	0.068	0.068	0.000	0.000	0.000	0.000
129	D	130	ALA	0	-0.021	-0.030	47.257	-0.123	-0.123	0.000	0.000	0.000	0.000
130	D	131	SER	0	-0.042	-0.005	43.865	0.150	0.150	0.000	0.000	0.000	0.000
131	D	132	VAL	0	0.006	0.011	44.916	-0.112	-0.112	0.000	0.000	0.000	0.000
132	D	133	VAL	0	0.023	0.007	42.173	0.194	0.194	0.000	0.000	0.000	0.000
133	D	134	CYS	0	-0.028	-0.016	42.702	-0.240	-0.240	0.000	0.000	0.000	0.000
134	D	135	PHE	0	0.000	0.010	41.665	0.188	0.188	0.000	0.000	0.000	0.000
135	D	136	LEU	0	-0.004	-0.015	38.753	-0.191	-0.191	0.000	0.000	0.000	0.000
136	D	137	ASN	0	0.047	-0.001	39.865	0.348	0.348	0.000	0.000	0.000	0.000
137	D	138	ASN	0	0.029	0.007	40.365	-0.299	-0.299	0.000	0.000	0.000	0.000
138	D	139	PHE	0	-0.032	0.000	35.055	-0.163	-0.163	0.000	0.000	0.000	0.000
139	D	140	TYR	0	0.043	-0.012	32.410	0.105	0.105	0.000	0.000	0.000	0.000
140	D	141	PRO	0	-0.020	-0.009	32.943	-0.239	-0.239	0.000	0.000	0.000	0.000
141	D	142	LYS	1	0.954	0.960	26.795	-11.103	-11.103	0.000	0.000	0.000	0.000
142	D	143	ASP	-1	-0.895	-0.927	29.292	10.502	10.502	0.000	0.000	0.000	0.000
143	D	144	ILE	0	-0.019	-0.005	32.250	-0.345	-0.345	0.000	0.000	0.000	0.000
144	D	145	ASN	0	-0.032	-0.009	33.973	0.347	0.347	0.000	0.000	0.000	0.000
145	D	146	VAL	0	0.041	0.016	35.875	-0.271	-0.271	0.000	0.000	0.000	0.000
146	D	147	LYS	1	0.966	0.992	37.203	-8.110	-8.110	0.000	0.000	0.000	0.000
147	D	159	VAL	0	0.005	0.002	36.065	-0.104	-0.104	0.000	0.000	0.000	0.000
148	D	160	LEU	0	-0.059	-0.033	33.366	0.306	0.306	0.000	0.000	0.000	0.000
149	D	161	ASN	0	0.012	-0.010	32.887	-0.505	-0.505	0.000	0.000	0.000	0.000
150	D	162	SER	0	-0.006	0.006	32.760	0.359	0.359	0.000	0.000	0.000	0.000
151	D	163	TRP	0	0.020	-0.014	29.476	-0.230	-0.230	0.000	0.000	0.000	0.000
152	D	164	THR	0	0.013	0.013	32.165	0.133	0.133	0.000	0.000	0.000	0.000
153	D	165	ASP	-1	-0.923	-0.957	30.116	9.943	9.943	0.000	0.000	0.000	0.000
154	D	166	GLN	0	-0.059	-0.046	31.417	-0.067	-0.067	0.000	0.000	0.000	0.000
155	D	167	ASP	-1	-0.861	-0.926	33.358	8.150	8.150	0.000	0.000	0.000	0.000
156	D	168	SER	0	-0.015	-0.019	36.323	-0.074	-0.074	0.000	0.000	0.000	0.000
157	D	169	LYS	1	0.924	0.969	37.195	-7.345	-7.345	0.000	0.000	0.000	0.000
158	D	170	ASP	-1	-0.784	-0.889	40.293	7.520	7.520	0.000	0.000	0.000	0.000
159	D	171	SER	0	0.013	0.029	36.078	-0.097	-0.097	0.000	0.000	0.000	0.000
160	D	172	THR	0	-0.099	-0.046	36.221	0.175	0.175	0.000	0.000	0.000	0.000
161	D	173	TYR	0	-0.016	-0.039	30.416	0.234	0.234	0.000	0.000	0.000	0.000
162	D	174	SER	0	0.056	0.028	35.985	-0.361	-0.361	0.000	0.000	0.000	0.000
163	D	175	MET	0	-0.060	-0.008	34.370	0.281	0.281	0.000	0.000	0.000	0.000
164	D	176	SER	0	0.027	0.021	36.832	-0.369	-0.369	0.000	0.000	0.000	0.000
165	D	177	SER	0	-0.013	0.001	37.120	0.242	0.242	0.000	0.000	0.000	0.000
166	D	178	THR	0	-0.017	-0.017	38.634	-0.311	-0.311	0.000	0.000	0.000	0.000
167	D	179	LEU	0	0.029	0.020	39.491	0.133	0.133	0.000	0.000	0.000	0.000
168	D	196	ALA	0	-0.004	-0.006	40.622	0.022	0.022	0.000	0.000	0.000	0.000
169	D	197	THR	0	-0.051	-0.027	38.383	-0.144	-0.144	0.000	0.000	0.000	0.000
170	D	198	HIS	0	0.061	0.033	36.687	0.021	0.021	0.000	0.000	0.000	0.000
171	D	199	LYS	1	0.888	0.924	36.361	-8.424	-8.424	0.000	0.000	0.000	0.000
172	D	200	THR	0	-0.013	-0.026	38.807	-0.174	-0.174	0.000	0.000	0.000	0.000
173	D	201	SER	0	-0.062	-0.016	42.205	-0.252	-0.252	0.000	0.000	0.000	0.000
174	D	202	THR	0	0.009	0.009	42.808	0.088	0.088	0.000	0.000	0.000	0.000
175	D	203	SER	0	-0.014	-0.013	44.089	0.040	0.040	0.000	0.000	0.000	0.000
176	D	204	PRO	0	-0.031	-0.029	42.679	0.006	0.006	0.000	0.000	0.000	0.000
177	D	205	ILE	0	0.034	0.032	43.922	-0.189	-0.189	0.000	0.000	0.000	0.000
178	D	206	VAL	0	0.002	0.001	45.404	0.121	0.121	0.000	0.000	0.000	0.000
179	D	207	LYS	1	0.927	0.961	47.269	-6.425	-6.425	0.000	0.000	0.000	0.000
180	D	208	SER	0	-0.012	-0.017	47.980	0.137	0.137	0.000	0.000	0.000	0.000
181	D	209	PHE	0	0.039	0.034	49.526	-0.073	-0.073	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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