FMO DATABASE

FMODB ID: JLRR9

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	OptAll
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	-1655499.634616
FMO2-HF: Nuclear repulsion	1585900.593698
FMO2-HF: Total energy	-69599.040918
FMO2-MP2: Total energy	-69801.481792

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.
-21.959	-16.068	3.321	-3.804	-5.409	0.026

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 : -0.913 / q_NPA : -0.972

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	0.045	0.039	3.353	-5.264	-3.170	0.018	-0.870	-1.242	0.004
4	D	4	MET	0	0.007	0.016	5.603	-2.638	-2.638	0.000	0.000	0.000	0.000
5	D	5	THR	0	0.010	-0.005	8.946	-0.658	-0.658	0.000	0.000	0.000	0.000
6	D	6	GLN	0	0.004	-0.025	11.533	0.134	0.134	0.000	0.000	0.000	0.000
7	D	7	SER	0	-0.063	-0.002	14.206	-0.224	-0.224	0.000	0.000	0.000	0.000
8	D	8	PRO	0	0.037	0.011	17.815	-0.077	-0.077	0.000	0.000	0.000	0.000
9	D	9	SER	0	0.070	0.023	17.391	0.102	0.102	0.000	0.000	0.000	0.000
10	D	10	SER	0	-0.016	-0.008	19.375	-0.030	-0.030	0.000	0.000	0.000	0.000
11	D	11	LEU	0	-0.034	-0.016	23.033	-0.080	-0.080	0.000	0.000	0.000	0.000
12	D	12	SER	0	-0.013	-0.016	25.621	0.008	0.008	0.000	0.000	0.000	0.000
13	D	13	ALA	0	-0.034	-0.023	29.340	-0.169	-0.169	0.000	0.000	0.000	0.000
14	D	14	SER	0	0.026	0.009	31.321	-0.097	-0.097	0.000	0.000	0.000	0.000
15	D	15	LEU	0	0.010	-0.004	34.210	0.126	0.126	0.000	0.000	0.000	0.000
16	D	16	GLY	0	-0.004	0.007	35.631	-0.215	-0.215	0.000	0.000	0.000	0.000
17	D	17	GLU	-1	-0.844	-0.889	32.247	9.297	9.297	0.000	0.000	0.000	0.000
18	D	18	ARG	1	0.951	0.985	29.324	-9.874	-9.874	0.000	0.000	0.000	0.000
19	D	19	VAL	0	-0.018	-0.010	26.845	0.005	0.005	0.000	0.000	0.000	0.000
20	D	20	SER	0	-0.010	-0.031	24.032	-0.104	-0.104	0.000	0.000	0.000	0.000
21	D	21	LEU	0	0.011	0.017	19.715	-0.026	-0.026	0.000	0.000	0.000	0.000
22	D	22	THR	0	-0.011	-0.003	17.443	-0.175	-0.175	0.000	0.000	0.000	0.000
23	D	23	CYS	0	-0.043	0.003	12.742	0.315	0.315	0.000	0.000	0.000	0.000
24	D	24	ARG	1	0.881	0.944	13.261	-17.714	-17.714	0.000	0.000	0.000	0.000
25	D	25	ALA	0	0.001	-0.006	9.818	1.337	1.337	0.000	0.000	0.000	0.000
26	D	26	SER	0	-0.069	-0.035	6.351	-2.228	-2.228	0.000	0.000	0.000	0.000
27	D	27	GLN	0	0.029	0.014	5.914	1.704	1.704	0.000	0.000	0.000	0.000
28	D	28	ASP	-1	-0.804	-0.900	8.875	19.706	19.706	0.000	0.000	0.000	0.000
29	D	29	ILE	0	0.035	0.004	8.413	1.620	1.620	0.000	0.000	0.000	0.000
30	D	30	GLY	0	-0.018	-0.006	10.991	-0.725	-0.725	0.000	0.000	0.000	0.000
31	D	31	GLY	0	0.015	0.010	14.600	-1.111	-1.111	0.000	0.000	0.000	0.000
32	D	32	ASN	0	-0.063	-0.017	12.161	-1.659	-1.659	0.000	0.000	0.000	0.000
33	D	33	LEU	0	0.011	-0.004	12.041	2.092	2.092	0.000	0.000	0.000	0.000
34	D	34	TYR	0	-0.009	-0.011	13.784	-2.240	-2.240	0.000	0.000	0.000	0.000
35	D	35	TRP	0	-0.006	-0.007	15.353	0.964	0.964	0.000	0.000	0.000	0.000
36	D	36	LEU	0	-0.005	-0.011	15.570	-0.650	-0.650	0.000	0.000	0.000	0.000
37	D	37	GLN	0	0.015	0.006	19.050	0.032	0.032	0.000	0.000	0.000	0.000
38	D	38	GLN	0	-0.024	-0.018	19.847	0.659	0.659	0.000	0.000	0.000	0.000
39	D	39	GLY	0	0.048	0.030	22.497	-0.290	-0.290	0.000	0.000	0.000	0.000
40	D	40	PRO	0	0.016	-0.008	25.330	0.337	0.337	0.000	0.000	0.000	0.000
41	D	41	ASP	-1	-0.856	-0.902	27.599	11.209	11.209	0.000	0.000	0.000	0.000
42	D	42	GLY	0	0.022	0.025	23.830	0.046	0.046	0.000	0.000	0.000	0.000
43	D	43	THR	0	-0.072	-0.061	22.635	0.827	0.827	0.000	0.000	0.000	0.000
44	D	44	ILE	0	-0.011	-0.012	17.928	0.114	0.114	0.000	0.000	0.000	0.000
45	D	45	LYS	1	0.904	0.964	21.942	-11.687	-11.687	0.000	0.000	0.000	0.000
46	D	46	ARG	1	0.785	0.865	18.518	-14.822	-14.822	0.000	0.000	0.000	0.000
47	D	47	LEU	0	-0.014	-0.011	21.187	-0.741	-0.741	0.000	0.000	0.000	0.000
48	D	48	ILE	0	-0.011	0.000	20.010	-0.607	-0.607	0.000	0.000	0.000	0.000
49	D	49	TYR	0	-0.004	-0.005	18.267	1.053	1.053	0.000	0.000	0.000	0.000
50	D	50	ALA	0	0.040	0.018	17.640	-0.669	-0.669	0.000	0.000	0.000	0.000
51	D	51	THR	0	-0.007	-0.006	17.079	-0.530	-0.530	0.000	0.000	0.000	0.000
52	D	52	SER	0	-0.040	-0.038	18.641	-0.064	-0.064	0.000	0.000	0.000	0.000
53	D	53	SER	0	-0.047	0.000	21.861	-0.835	-0.835	0.000	0.000	0.000	0.000
54	D	54	LEU	0	0.000	0.000	22.945	0.434	0.434	0.000	0.000	0.000	0.000
55	D	55	ASP	-1	-0.762	-0.851	22.431	13.681	13.681	0.000	0.000	0.000	0.000
56	D	56	SER	0	-0.006	-0.011	25.632	-0.548	-0.548	0.000	0.000	0.000	0.000
57	D	57	GLY	0	0.025	0.005	28.798	0.158	0.158	0.000	0.000	0.000	0.000
58	D	58	VAL	0	-0.058	-0.010	25.930	0.038	0.038	0.000	0.000	0.000	0.000
59	D	59	PRO	0	0.039	0.021	29.272	-0.194	-0.194	0.000	0.000	0.000	0.000
60	D	60	LYS	1	0.946	0.957	30.274	-9.301	-9.301	0.000	0.000	0.000	0.000
61	D	61	ARG	1	0.706	0.825	30.276	-9.874	-9.874	0.000	0.000	0.000	0.000
62	D	62	PHE	0	0.010	0.016	25.458	0.191	0.191	0.000	0.000	0.000	0.000
63	D	63	SER	0	-0.055	-0.029	26.118	-0.232	-0.232	0.000	0.000	0.000	0.000
64	D	64	GLY	0	0.057	0.015	22.223	0.380	0.380	0.000	0.000	0.000	0.000
65	D	65	SER	0	-0.054	-0.024	21.274	-0.554	-0.554	0.000	0.000	0.000	0.000
66	D	66	ARG	1	0.835	0.895	15.873	-16.614	-16.614	0.000	0.000	0.000	0.000
67	D	67	SER	0	-0.010	0.004	19.794	-0.841	-0.841	0.000	0.000	0.000	0.000
68	D	68	GLY	0	0.049	0.028	19.079	0.292	0.292	0.000	0.000	0.000	0.000
69	D	69	SER	0	0.017	0.008	13.818	-0.045	-0.045	0.000	0.000	0.000	0.000
70	D	70	ASP	-1	-0.845	-0.898	14.420	17.582	17.582	0.000	0.000	0.000	0.000
71	D	71	TYR	0	0.010	-0.005	13.774	-0.941	-0.941	0.000	0.000	0.000	0.000
72	D	72	SER	0	0.005	-0.031	17.369	0.337	0.337	0.000	0.000	0.000	0.000
73	D	73	LEU	0	0.008	0.040	20.108	-0.459	-0.459	0.000	0.000	0.000	0.000
74	D	74	THR	0	-0.045	-0.027	21.687	-0.311	-0.311	0.000	0.000	0.000	0.000
75	D	75	ILE	0	0.026	0.030	25.362	-0.045	-0.045	0.000	0.000	0.000	0.000
76	D	76	SER	0	-0.043	-0.044	28.297	-0.164	-0.164	0.000	0.000	0.000	0.000
77	D	77	SER	0	0.038	0.000	31.665	-0.322	-0.322	0.000	0.000	0.000	0.000
78	D	78	LEU	0	-0.050	0.000	28.628	0.073	0.073	0.000	0.000	0.000	0.000
79	D	79	GLU	-1	-0.817	-0.902	32.327	8.518	8.518	0.000	0.000	0.000	0.000
80	D	80	SER	0	0.008	-0.023	32.551	0.245	0.245	0.000	0.000	0.000	0.000
81	D	81	GLU	-1	-0.837	-0.898	31.480	9.770	9.770	0.000	0.000	0.000	0.000
82	D	82	ASP	-1	-0.746	-0.847	28.416	10.762	10.762	0.000	0.000	0.000	0.000
83	D	83	PHE	0	-0.027	0.004	27.332	0.453	0.453	0.000	0.000	0.000	0.000
84	D	84	VAL	0	-0.038	-0.019	24.901	-0.066	-0.066	0.000	0.000	0.000	0.000
85	D	85	ASP	-1	-0.854	-0.926	20.709	13.423	13.423	0.000	0.000	0.000	0.000
86	D	86	TYR	0	-0.020	-0.031	19.676	-0.047	-0.047	0.000	0.000	0.000	0.000
87	D	87	TYR	0	-0.004	0.001	14.278	0.680	0.680	0.000	0.000	0.000	0.000
88	D	89	LEU	0	0.000	-0.006	9.935	1.021	1.021	0.000	0.000	0.000	0.000
89	D	90	GLN	0	0.000	0.001	5.366	-6.109	-6.109	0.000	0.000	0.000	0.000
90	D	91	TYR	0	-0.006	-0.028	9.192	1.569	1.569	0.000	0.000	0.000	0.000
91	D	92	SER	0	0.012	0.023	8.850	-2.260	-2.260	0.000	0.000	0.000	0.000
92	D	93	SER	0	-0.066	-0.046	5.602	-0.408	-0.408	0.000	0.000	0.000	0.000
93	D	94	SER	0	0.003	0.004	6.620	0.819	0.819	0.000	0.000	0.000	0.000
94	D	95	PRO	0	0.014	0.036	2.400	-12.131	-8.990	3.282	-2.766	-3.657	0.022
95	D	96	TRP	0	0.001	-0.001	4.642	-0.622	-0.542	-0.001	-0.023	-0.057	0.000
96	D	97	THR	0	-0.023	-0.018	3.308	-0.117	0.459	0.022	-0.145	-0.453	0.000
97	D	98	PHE	0	0.024	-0.005	6.751	-3.890	-3.890	0.000	0.000	0.000	0.000
98	D	99	GLY	0	0.011	0.005	8.515	1.962	1.962	0.000	0.000	0.000	0.000
99	D	100	GLY	0	-0.045	-0.040	11.122	-0.143	-0.143	0.000	0.000	0.000	0.000
100	D	101	GLY	0	0.016	0.022	12.658	-0.703	-0.703	0.000	0.000	0.000	0.000
101	D	102	THR	0	-0.073	-0.053	15.999	0.015	0.015	0.000	0.000	0.000	0.000
102	D	103	LYS	1	0.864	0.955	19.511	-12.050	-12.050	0.000	0.000	0.000	0.000
103	D	104	LEU	0	-0.023	-0.008	22.851	-0.168	-0.168	0.000	0.000	0.000	0.000
104	D	105	GLU	-1	-0.785	-0.823	25.960	10.043	10.043	0.000	0.000	0.000	0.000
105	D	106	ILE	0	0.004	-0.004	29.178	-0.081	-0.081	0.000	0.000	0.000	0.000
106	D	107	LYS	1	0.800	0.885	32.154	-9.409	-9.409	0.000	0.000	0.000	0.000
107	D	108	ARG	1	0.798	0.884	34.046	-7.894	-7.894	0.000	0.000	0.000	0.000
108	D	109	ALA	0	0.017	0.005	37.576	0.045	0.045	0.000	0.000	0.000	0.000
109	D	110	ASP	-1	-0.817	-0.880	38.206	8.113	8.113	0.000	0.000	0.000	0.000
110	D	111	ALA	0	-0.022	-0.015	39.932	-0.200	-0.200	0.000	0.000	0.000	0.000
111	D	112	ALA	0	0.023	0.017	40.397	0.183	0.183	0.000	0.000	0.000	0.000
112	D	113	PRO	0	-0.006	0.015	40.346	-0.060	-0.060	0.000	0.000	0.000	0.000
113	D	114	THR	0	0.024	0.006	42.256	-0.221	-0.221	0.000	0.000	0.000	0.000
114	D	115	VAL	0	-0.053	-0.027	42.983	0.009	0.009	0.000	0.000	0.000	0.000
115	D	116	SER	0	-0.027	-0.006	45.065	-0.281	-0.281	0.000	0.000	0.000	0.000
116	D	117	ILE	0	-0.011	-0.006	45.756	0.146	0.146	0.000	0.000	0.000	0.000
117	D	118	PHE	0	-0.002	-0.003	46.322	-0.181	-0.181	0.000	0.000	0.000	0.000
118	D	119	PRO	0	0.014	-0.005	48.230	0.128	0.128	0.000	0.000	0.000	0.000
119	D	120	PRO	0	-0.001	0.009	48.770	0.038	0.038	0.000	0.000	0.000	0.000
120	D	121	SER	0	0.021	0.021	49.851	-0.182	-0.182	0.000	0.000	0.000	0.000
121	D	122	SER	0	0.044	0.010	51.832	0.053	0.053	0.000	0.000	0.000	0.000
122	D	123	GLU	-1	-0.823	-0.903	52.942	5.772	5.772	0.000	0.000	0.000	0.000
123	D	124	GLN	0	-0.025	-0.013	45.675	0.010	0.010	0.000	0.000	0.000	0.000
124	D	125	LEU	0	-0.001	-0.002	50.696	0.017	0.017	0.000	0.000	0.000	0.000
125	D	126	THR	0	-0.052	-0.037	53.395	-0.003	-0.003	0.000	0.000	0.000	0.000
126	D	127	SER	0	-0.046	-0.025	50.290	-0.029	-0.029	0.000	0.000	0.000	0.000
127	D	128	GLY	0	-0.020	0.002	50.834	0.095	0.095	0.000	0.000	0.000	0.000
128	D	129	GLY	0	-0.033	-0.017	48.177	0.093	0.093	0.000	0.000	0.000	0.000
129	D	130	ALA	0	-0.036	-0.036	47.596	-0.116	-0.116	0.000	0.000	0.000	0.000
130	D	131	SER	0	-0.035	-0.010	43.678	0.125	0.125	0.000	0.000	0.000	0.000
131	D	132	VAL	0	-0.017	0.010	44.780	-0.064	-0.064	0.000	0.000	0.000	0.000
132	D	133	VAL	0	0.025	0.011	41.874	0.207	0.207	0.000	0.000	0.000	0.000
133	D	134	CYS	0	-0.052	-0.023	42.259	-0.248	-0.248	0.000	0.000	0.000	0.000
134	D	135	PHE	0	0.008	0.014	41.306	0.217	0.217	0.000	0.000	0.000	0.000
135	D	136	LEU	0	0.004	-0.022	38.476	-0.198	-0.198	0.000	0.000	0.000	0.000
136	D	137	ASN	0	0.041	0.004	39.411	0.358	0.358	0.000	0.000	0.000	0.000
137	D	138	ASN	0	0.008	-0.011	39.933	-0.281	-0.281	0.000	0.000	0.000	0.000
138	D	139	PHE	0	-0.021	0.002	34.651	-0.164	-0.164	0.000	0.000	0.000	0.000
139	D	140	TYR	0	0.031	-0.017	32.141	0.112	0.112	0.000	0.000	0.000	0.000
140	D	141	PRO	0	0.006	-0.005	32.585	-0.253	-0.253	0.000	0.000	0.000	0.000
141	D	142	LYS	1	0.921	0.940	26.704	-11.069	-11.069	0.000	0.000	0.000	0.000
142	D	143	ASP	-1	-0.876	-0.904	28.930	10.525	10.525	0.000	0.000	0.000	0.000
143	D	144	ILE	0	-0.019	-0.011	31.880	-0.344	-0.344	0.000	0.000	0.000	0.000
144	D	145	ASN	0	-0.008	0.001	33.407	0.384	0.384	0.000	0.000	0.000	0.000
145	D	146	VAL	0	0.044	0.017	35.659	-0.247	-0.247	0.000	0.000	0.000	0.000
146	D	147	LYS	1	0.915	0.964	36.298	-8.335	-8.335	0.000	0.000	0.000	0.000
147	D	159	VAL	0	-0.002	0.002	36.107	-0.108	-0.108	0.000	0.000	0.000	0.000
148	D	160	LEU	0	-0.038	-0.021	33.591	0.302	0.302	0.000	0.000	0.000	0.000
149	D	161	ASN	0	-0.005	-0.017	32.804	-0.500	-0.500	0.000	0.000	0.000	0.000
150	D	162	SER	0	-0.006	0.003	32.510	0.336	0.336	0.000	0.000	0.000	0.000
151	D	163	TRP	0	0.026	-0.016	29.670	-0.214	-0.214	0.000	0.000	0.000	0.000
152	D	164	THR	0	0.006	0.009	32.260	0.087	0.087	0.000	0.000	0.000	0.000
153	D	165	ASP	-1	-0.892	-0.944	30.014	9.996	9.996	0.000	0.000	0.000	0.000
154	D	166	GLN	0	-0.040	-0.021	31.380	-0.078	-0.078	0.000	0.000	0.000	0.000
155	D	167	ASP	-1	-0.829	-0.926	33.185	8.158	8.158	0.000	0.000	0.000	0.000
156	D	168	SER	0	0.002	-0.001	36.076	-0.180	-0.180	0.000	0.000	0.000	0.000
157	D	169	LYS	1	0.917	0.963	37.152	-7.317	-7.317	0.000	0.000	0.000	0.000
158	D	170	ASP	-1	-0.837	-0.905	39.636	7.482	7.482	0.000	0.000	0.000	0.000
159	D	171	SER	0	0.008	0.022	35.827	-0.109	-0.109	0.000	0.000	0.000	0.000
160	D	172	THR	0	-0.106	-0.049	35.944	0.181	0.181	0.000	0.000	0.000	0.000
161	D	173	TYR	0	-0.014	-0.030	30.003	0.278	0.278	0.000	0.000	0.000	0.000
162	D	174	SER	0	0.040	0.028	35.736	-0.366	-0.366	0.000	0.000	0.000	0.000
163	D	175	MET	0	-0.048	-0.002	34.374	0.277	0.277	0.000	0.000	0.000	0.000
164	D	176	SER	0	-0.006	0.002	36.489	-0.343	-0.343	0.000	0.000	0.000	0.000
165	D	177	SER	0	0.015	0.008	36.710	0.255	0.255	0.000	0.000	0.000	0.000
166	D	178	THR	0	-0.008	-0.009	38.507	-0.313	-0.313	0.000	0.000	0.000	0.000
167	D	179	LEU	0	0.024	0.020	39.348	0.147	0.147	0.000	0.000	0.000	0.000
168	D	196	ALA	0	0.019	0.009	40.154	0.041	0.041	0.000	0.000	0.000	0.000
169	D	197	THR	0	-0.052	-0.038	38.410	-0.151	-0.151	0.000	0.000	0.000	0.000
170	D	198	HIS	0	0.064	0.038	36.354	0.019	0.019	0.000	0.000	0.000	0.000
171	D	199	LYS	1	0.888	0.923	36.036	-8.406	-8.406	0.000	0.000	0.000	0.000
172	D	200	THR	0	-0.022	-0.025	38.357	-0.169	-0.169	0.000	0.000	0.000	0.000
173	D	201	SER	0	-0.042	-0.009	41.652	-0.254	-0.254	0.000	0.000	0.000	0.000
174	D	202	THR	0	0.015	0.008	42.551	0.092	0.092	0.000	0.000	0.000	0.000
175	D	203	SER	0	-0.043	-0.028	44.467	-0.066	-0.066	0.000	0.000	0.000	0.000
176	D	204	PRO	0	-0.020	-0.016	42.473	0.011	0.011	0.000	0.000	0.000	0.000
177	D	205	ILE	0	0.034	0.032	43.601	-0.188	-0.188	0.000	0.000	0.000	0.000
178	D	206	VAL	0	-0.009	-0.006	45.262	0.101	0.101	0.000	0.000	0.000	0.000
179	D	207	LYS	1	0.885	0.932	47.122	-6.553	-6.553	0.000	0.000	0.000	0.000
180	D	208	SER	0	-0.015	-0.017	47.891	0.122	0.122	0.000	0.000	0.000	0.000
181	D	209	PHE	0	0.028	0.031	49.318	-0.070	-0.070	0.000	0.000	0.000	0.000

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