FMO DATABASE

FMODB ID: L7JM9

Calculation Name: 2IWG-B-Xray372

Preferred Name:

Target Type:

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

ligand 3-letter code: NAG

PDB ID: 2IWG

Chain ID: B

ChEMBL ID:

UniProt ID: P01857

Base Structure: X-ray

Registration Date: 2023-09-26

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. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2045800.522287
FMO2-HF: Nuclear repulsion	1973421.10007
FMO2-HF: Total energy	-72379.422217
FMO2-MP2: Total energy	-72590.356214

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(B:2:HIS)

Summations of interaction energy for fragment #1(B:2:HIS)

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.
-7.316	0.38	2.41	-2.934	-7.172	0.014

Interaction energy analysis for fragmet #1(B:2:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.051 / q_NPA : 0.005

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	B	4	VAL	0	-0.023	-0.009	3.866	-1.472	-0.343	-0.007	-0.499	-0.624	0.002
4	B	5	HIS	0	0.016	0.009	6.606	0.143	0.143	0.000	0.000	0.000	0.000
5	B	6	ILE	0	-0.027	-0.015	9.195	-0.021	-0.021	0.000	0.000	0.000	0.000
6	B	7	THR	0	0.039	0.019	12.138	0.006	0.006	0.000	0.000	0.000	0.000
7	B	8	LEU	0	-0.044	-0.012	15.977	0.005	0.005	0.000	0.000	0.000	0.000
8	B	9	ASP	-1	-0.807	-0.897	18.674	0.219	0.219	0.000	0.000	0.000	0.000
9	B	10	PRO	0	-0.009	-0.028	20.458	-0.013	-0.013	0.000	0.000	0.000	0.000
10	B	11	ASP	-1	-0.844	-0.905	23.861	0.140	0.140	0.000	0.000	0.000	0.000
11	B	12	THR	0	-0.027	-0.010	21.015	-0.006	-0.006	0.000	0.000	0.000	0.000
12	B	13	ALA	0	-0.013	-0.001	24.012	-0.009	-0.009	0.000	0.000	0.000	0.000
13	B	14	ASN	0	0.040	0.028	25.054	-0.010	-0.010	0.000	0.000	0.000	0.000
14	B	15	PRO	0	0.030	0.010	28.123	0.003	0.003	0.000	0.000	0.000	0.000
15	B	16	TRP	0	-0.025	0.001	30.940	-0.004	-0.004	0.000	0.000	0.000	0.000
16	B	17	LEU	0	-0.066	-0.022	24.363	0.000	0.000	0.000	0.000	0.000	0.000
17	B	18	ILE	0	-0.007	-0.006	27.658	-0.002	-0.002	0.000	0.000	0.000	0.000
18	B	19	LEU	0	-0.008	-0.006	22.664	0.004	0.004	0.000	0.000	0.000	0.000
19	B	20	SER	0	-0.009	-0.025	22.060	-0.008	-0.008	0.000	0.000	0.000	0.000
20	B	21	GLU	-1	-0.875	-0.937	23.782	0.163	0.163	0.000	0.000	0.000	0.000
21	B	22	ASP	-1	-0.842	-0.899	20.278	0.240	0.240	0.000	0.000	0.000	0.000
22	B	23	ARG	1	0.845	0.915	19.597	-0.161	-0.161	0.000	0.000	0.000	0.000
23	B	24	ARG	1	0.826	0.918	12.037	-0.400	-0.400	0.000	0.000	0.000	0.000
24	B	25	GLN	0	0.027	0.023	18.193	0.009	0.009	0.000	0.000	0.000	0.000
25	B	26	VAL	0	0.000	0.002	20.659	-0.006	-0.006	0.000	0.000	0.000	0.000
26	B	27	ARG	1	0.876	0.954	23.259	-0.109	-0.109	0.000	0.000	0.000	0.000
27	B	28	LEU	0	0.000	0.007	26.364	0.001	0.001	0.000	0.000	0.000	0.000
28	B	29	GLY	0	-0.018	-0.013	28.976	-0.002	-0.002	0.000	0.000	0.000	0.000
29	B	30	ASP	-1	-0.883	-0.944	32.066	0.085	0.085	0.000	0.000	0.000	0.000
30	B	31	THR	0	-0.022	-0.019	35.096	-0.005	-0.005	0.000	0.000	0.000	0.000
31	B	32	GLN	0	-0.028	-0.003	34.512	0.005	0.005	0.000	0.000	0.000	0.000
32	B	33	GLN	0	0.031	0.014	31.701	-0.008	-0.008	0.000	0.000	0.000	0.000
33	B	34	SER	0	-0.032	-0.018	34.466	0.001	0.001	0.000	0.000	0.000	0.000
34	B	35	ILE	0	0.001	0.005	30.071	0.002	0.002	0.000	0.000	0.000	0.000
35	B	36	PRO	0	0.007	0.004	31.568	-0.005	-0.005	0.000	0.000	0.000	0.000
36	B	37	GLY	0	0.020	0.003	32.351	0.004	0.004	0.000	0.000	0.000	0.000
37	B	38	ASN	0	-0.066	-0.036	27.638	-0.010	-0.010	0.000	0.000	0.000	0.000
38	B	39	GLU	-1	-0.889	-0.966	29.485	0.114	0.114	0.000	0.000	0.000	0.000
39	B	40	GLU	-1	-0.842	-0.924	24.411	0.152	0.152	0.000	0.000	0.000	0.000
40	B	41	ARG	1	0.782	0.888	25.169	-0.131	-0.131	0.000	0.000	0.000	0.000
41	B	42	PHE	0	0.013	0.008	21.856	-0.009	-0.009	0.000	0.000	0.000	0.000
42	B	43	ASP	-1	-0.817	-0.893	27.503	0.096	0.096	0.000	0.000	0.000	0.000
43	B	44	SER	0	-0.021	-0.032	30.755	-0.005	-0.005	0.000	0.000	0.000	0.000
44	B	45	TYR	0	-0.017	-0.032	27.240	-0.008	-0.008	0.000	0.000	0.000	0.000
45	B	46	PRO	0	0.008	0.026	26.843	0.006	0.006	0.000	0.000	0.000	0.000
46	B	47	MET	0	-0.014	-0.008	22.968	0.008	0.008	0.000	0.000	0.000	0.000
47	B	48	VAL	0	0.002	-0.007	20.086	-0.004	-0.004	0.000	0.000	0.000	0.000
48	B	49	LEU	0	0.021	0.020	17.593	0.005	0.005	0.000	0.000	0.000	0.000
49	B	50	GLY	0	0.025	0.014	14.608	-0.004	-0.004	0.000	0.000	0.000	0.000
50	B	51	ALA	0	0.019	0.006	15.690	0.001	0.001	0.000	0.000	0.000	0.000
51	B	52	GLN	0	0.011	0.008	10.989	-0.012	-0.012	0.000	0.000	0.000	0.000
52	B	53	HIS	0	-0.001	-0.002	13.211	-0.048	-0.048	0.000	0.000	0.000	0.000
53	B	54	PHE	0	-0.043	-0.030	8.441	0.100	0.100	0.000	0.000	0.000	0.000
54	B	55	HIS	0	0.027	-0.007	11.672	-0.094	-0.094	0.000	0.000	0.000	0.000
55	B	56	SER	0	0.044	0.034	10.782	-0.055	-0.055	0.000	0.000	0.000	0.000
56	B	57	GLY	0	0.002	0.001	6.972	0.124	0.124	0.000	0.000	0.000	0.000
57	B	58	LYS	1	0.791	0.881	2.768	-3.574	-1.414	1.345	-1.036	-2.468	0.013
58	B	59	HIS	1	0.798	0.886	2.965	-1.660	-0.101	0.204	-0.465	-1.298	-0.003
59	B	60	TYR	0	-0.026	-0.036	2.986	-1.027	0.259	0.207	-0.315	-1.178	-0.001
60	B	61	TRP	0	0.007	-0.006	4.484	-0.072	-0.045	-0.001	-0.015	-0.011	0.000
61	B	62	GLU	-1	-0.797	-0.886	7.897	0.646	0.646	0.000	0.000	0.000	0.000
62	B	63	VAL	0	-0.046	-0.024	10.971	0.003	0.003	0.000	0.000	0.000	0.000
63	B	64	ASP	-1	-0.774	-0.850	14.736	0.177	0.177	0.000	0.000	0.000	0.000
64	B	65	VAL	0	-0.013	-0.020	17.625	-0.004	-0.004	0.000	0.000	0.000	0.000
65	B	66	THR	0	0.002	-0.035	20.530	-0.024	-0.024	0.000	0.000	0.000	0.000
66	B	67	GLY	0	-0.058	-0.023	22.916	-0.001	-0.001	0.000	0.000	0.000	0.000
67	B	68	LYS	1	0.717	0.864	23.080	-0.127	-0.127	0.000	0.000	0.000	0.000
68	B	69	GLU	-1	-0.816	-0.907	25.863	0.053	0.053	0.000	0.000	0.000	0.000
69	B	70	ALA	0	-0.026	-0.029	26.201	-0.008	-0.008	0.000	0.000	0.000	0.000
70	B	71	TRP	0	0.022	0.016	19.081	0.009	0.009	0.000	0.000	0.000	0.000
71	B	72	ASP	-1	-0.824	-0.894	21.064	0.105	0.105	0.000	0.000	0.000	0.000
72	B	73	LEU	0	-0.006	-0.005	15.608	0.018	0.018	0.000	0.000	0.000	0.000
73	B	74	GLY	0	0.025	-0.004	13.792	-0.022	-0.022	0.000	0.000	0.000	0.000
74	B	75	VAL	0	-0.010	0.011	10.842	0.032	0.032	0.000	0.000	0.000	0.000
75	B	76	CYS	0	-0.058	-0.022	14.172	-0.036	-0.036	0.000	0.000	0.000	0.000
76	B	77	ARG	1	0.929	0.974	16.034	-0.109	-0.109	0.000	0.000	0.000	0.000
77	B	78	ASP	-1	-0.809	-0.904	18.218	0.225	0.225	0.000	0.000	0.000	0.000
78	B	79	SER	0	-0.017	-0.004	19.534	-0.012	-0.012	0.000	0.000	0.000	0.000
79	B	80	VAL	0	-0.052	-0.001	20.947	-0.018	-0.018	0.000	0.000	0.000	0.000
80	B	81	ARG	1	0.814	0.866	23.457	-0.091	-0.091	0.000	0.000	0.000	0.000
81	B	82	ARG	1	0.837	0.921	21.696	-0.194	-0.194	0.000	0.000	0.000	0.000
82	B	83	LYS	1	0.865	0.959	26.947	-0.117	-0.117	0.000	0.000	0.000	0.000
83	B	84	GLY	0	0.034	0.021	30.761	-0.003	-0.003	0.000	0.000	0.000	0.000
84	B	85	HIS	0	-0.006	-0.006	30.548	0.002	0.002	0.000	0.000	0.000	0.000
85	B	86	PHE	0	-0.029	-0.001	24.619	-0.002	-0.002	0.000	0.000	0.000	0.000
86	B	87	LEU	0	0.021	0.019	27.380	-0.002	-0.002	0.000	0.000	0.000	0.000
87	B	88	LEU	0	0.021	0.021	21.596	0.005	0.005	0.000	0.000	0.000	0.000
88	B	89	SER	0	0.037	0.009	23.136	-0.009	-0.009	0.000	0.000	0.000	0.000
89	B	90	SER	0	0.068	0.038	19.989	0.008	0.008	0.000	0.000	0.000	0.000
90	B	91	LYS	1	0.915	0.963	21.063	-0.036	-0.036	0.000	0.000	0.000	0.000
91	B	92	SER	0	-0.002	-0.004	24.212	0.001	0.001	0.000	0.000	0.000	0.000
92	B	93	GLY	0	-0.057	-0.020	20.502	0.005	0.005	0.000	0.000	0.000	0.000
93	B	94	PHE	0	0.021	0.006	18.716	0.024	0.024	0.000	0.000	0.000	0.000
94	B	95	TRP	0	0.012	-0.004	15.155	-0.007	-0.007	0.000	0.000	0.000	0.000
95	B	96	THR	0	0.034	0.011	15.385	0.025	0.025	0.000	0.000	0.000	0.000
96	B	97	ILE	0	-0.015	-0.005	16.361	-0.024	-0.024	0.000	0.000	0.000	0.000
97	B	98	TRP	0	-0.030	-0.013	19.033	0.021	0.021	0.000	0.000	0.000	0.000
98	B	99	LEU	0	-0.020	0.005	21.856	-0.013	-0.013	0.000	0.000	0.000	0.000
99	B	100	TRP	0	0.009	-0.019	24.405	0.005	0.005	0.000	0.000	0.000	0.000
100	B	101	ASN	0	-0.063	-0.050	28.111	-0.006	-0.006	0.000	0.000	0.000	0.000
101	B	102	LYS	1	0.932	0.980	29.016	-0.056	-0.056	0.000	0.000	0.000	0.000
102	B	103	GLN	0	-0.013	-0.017	27.369	-0.005	-0.005	0.000	0.000	0.000	0.000
103	B	104	LYS	1	0.925	0.985	27.636	-0.037	-0.037	0.000	0.000	0.000	0.000
104	B	105	TYR	0	0.072	0.034	21.882	0.005	0.005	0.000	0.000	0.000	0.000
105	B	106	GLU	-1	-0.838	-0.892	23.277	0.031	0.031	0.000	0.000	0.000	0.000
106	B	107	ALA	0	0.032	0.018	20.148	0.012	0.012	0.000	0.000	0.000	0.000
107	B	108	GLY	0	0.050	0.026	20.459	-0.007	-0.007	0.000	0.000	0.000	0.000
108	B	109	THR	0	-0.048	-0.042	21.731	0.011	0.011	0.000	0.000	0.000	0.000
109	B	110	TYR	0	-0.046	-0.021	23.445	0.004	0.004	0.000	0.000	0.000	0.000
110	B	111	PRO	0	-0.008	-0.027	26.935	-0.002	-0.002	0.000	0.000	0.000	0.000
111	B	112	GLN	0	-0.015	-0.005	25.716	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	113	THR	0	-0.030	-0.010	23.692	-0.010	-0.010	0.000	0.000	0.000	0.000
113	B	114	PRO	0	0.013	0.005	24.480	0.005	0.005	0.000	0.000	0.000	0.000
114	B	115	LEU	0	-0.006	0.005	19.602	-0.009	-0.009	0.000	0.000	0.000	0.000
115	B	116	HIS	0	-0.006	-0.006	23.943	0.008	0.008	0.000	0.000	0.000	0.000
116	B	117	LEU	0	-0.009	0.000	19.492	-0.010	-0.010	0.000	0.000	0.000	0.000
117	B	118	GLN	0	-0.015	-0.015	23.248	0.009	0.009	0.000	0.000	0.000	0.000
118	B	119	VAL	0	0.018	0.029	21.729	0.003	0.003	0.000	0.000	0.000	0.000
119	B	120	PRO	0	0.002	-0.008	21.794	0.004	0.004	0.000	0.000	0.000	0.000
120	B	121	PRO	0	-0.015	0.015	18.190	0.005	0.005	0.000	0.000	0.000	0.000
121	B	122	CYS	0	-0.028	-0.014	19.842	0.000	0.000	0.000	0.000	0.000	0.000
122	B	123	GLN	0	-0.016	-0.031	14.837	0.005	0.005	0.000	0.000	0.000	0.000
123	B	124	VAL	0	-0.007	0.004	13.656	-0.027	-0.027	0.000	0.000	0.000	0.000
124	B	125	GLY	0	0.031	0.016	9.984	0.055	0.055	0.000	0.000	0.000	0.000
125	B	126	ILE	0	-0.046	-0.028	8.953	-0.078	-0.078	0.000	0.000	0.000	0.000
126	B	127	PHE	0	0.000	-0.003	2.682	-1.585	-0.050	0.662	-0.604	-1.593	0.003
127	B	128	LEU	0	-0.002	0.010	5.862	-0.094	-0.094	0.000	0.000	0.000	0.000
128	B	129	ASP	-1	-0.794	-0.906	5.622	1.103	1.103	0.000	0.000	0.000	0.000
129	B	130	TYR	0	-0.009	-0.009	7.767	-0.321	-0.321	0.000	0.000	0.000	0.000
130	B	131	GLU	-1	-0.793	-0.905	8.411	0.906	0.906	0.000	0.000	0.000	0.000
131	B	132	ALA	0	-0.026	0.001	10.151	-0.154	-0.154	0.000	0.000	0.000	0.000
132	B	133	GLY	0	0.010	0.025	11.801	-0.069	-0.069	0.000	0.000	0.000	0.000
133	B	134	MET	0	-0.037	-0.026	11.016	-0.093	-0.093	0.000	0.000	0.000	0.000
134	B	135	VAL	0	-0.017	-0.016	10.034	0.150	0.150	0.000	0.000	0.000	0.000
135	B	136	SER	0	-0.028	-0.011	9.968	-0.066	-0.066	0.000	0.000	0.000	0.000
136	B	137	PHE	0	-0.007	0.001	10.435	0.066	0.066	0.000	0.000	0.000	0.000
137	B	138	TYR	0	0.010	0.001	8.741	-0.096	-0.096	0.000	0.000	0.000	0.000
138	B	139	ASN	0	0.047	0.001	12.638	0.080	0.080	0.000	0.000	0.000	0.000
139	B	140	ILE	0	0.005	0.007	10.533	-0.038	-0.038	0.000	0.000	0.000	0.000
140	B	141	THR	0	-0.020	-0.001	14.438	-0.006	-0.006	0.000	0.000	0.000	0.000
141	B	142	ASP	-1	-0.872	-0.909	17.278	-0.049	-0.049	0.000	0.000	0.000	0.000
142	B	143	HIS	0	-0.015	-0.013	16.141	-0.024	-0.024	0.000	0.000	0.000	0.000
143	B	144	GLY	0	0.018	0.023	12.551	-0.019	-0.019	0.000	0.000	0.000	0.000
144	B	145	SER	0	-0.076	-0.064	12.854	-0.056	-0.056	0.000	0.000	0.000	0.000
145	B	146	LEU	0	-0.016	-0.017	12.685	0.035	0.035	0.000	0.000	0.000	0.000
146	B	147	ILE	0	-0.030	-0.003	14.915	0.006	0.006	0.000	0.000	0.000	0.000
147	B	148	TYR	0	0.022	-0.015	15.424	-0.002	-0.002	0.000	0.000	0.000	0.000
148	B	149	SER	0	0.012	-0.001	14.123	0.001	0.001	0.000	0.000	0.000	0.000
149	B	150	PHE	0	-0.030	0.005	14.621	-0.013	-0.013	0.000	0.000	0.000	0.000
150	B	151	SER	0	-0.013	-0.046	14.315	0.010	0.010	0.000	0.000	0.000	0.000
151	B	152	GLU	-1	-0.847	-0.906	16.316	-0.034	-0.034	0.000	0.000	0.000	0.000
152	B	153	CYS	0	-0.092	-0.031	15.223	0.007	0.007	0.000	0.000	0.000	0.000
153	B	154	ALA	0	-0.036	-0.017	17.323	0.019	0.019	0.000	0.000	0.000	0.000
154	B	155	PHE	0	-0.041	-0.022	11.773	0.025	0.025	0.000	0.000	0.000	0.000
155	B	156	THR	0	0.007	-0.001	16.666	-0.008	-0.008	0.000	0.000	0.000	0.000
156	B	157	GLY	0	0.031	0.019	17.430	-0.020	-0.020	0.000	0.000	0.000	0.000
157	B	158	PRO	0	-0.006	0.022	15.840	0.045	0.045	0.000	0.000	0.000	0.000
158	B	159	LEU	0	-0.021	0.004	11.920	-0.044	-0.044	0.000	0.000	0.000	0.000
159	B	160	ARG	1	0.800	0.866	13.935	-0.251	-0.251	0.000	0.000	0.000	0.000
160	B	161	PRO	0	0.000	0.007	11.104	-0.015	-0.015	0.000	0.000	0.000	0.000
161	B	162	PHE	0	0.003	-0.007	13.367	-0.017	-0.017	0.000	0.000	0.000	0.000
162	B	163	PHE	0	0.015	-0.012	13.326	0.005	0.005	0.000	0.000	0.000	0.000
163	B	164	SER	0	0.036	-0.007	18.655	-0.008	-0.008	0.000	0.000	0.000	0.000
164	B	165	PRO	0	-0.015	0.005	22.178	-0.001	-0.001	0.000	0.000	0.000	0.000
165	B	166	GLY	0	0.071	0.040	23.890	-0.008	-0.008	0.000	0.000	0.000	0.000
166	B	167	PHE	0	0.038	0.012	26.422	0.002	0.002	0.000	0.000	0.000	0.000
167	B	168	ASN	0	0.002	-0.007	29.915	0.003	0.003	0.000	0.000	0.000	0.000
168	B	169	ASP	-1	-0.854	-0.923	32.541	0.063	0.063	0.000	0.000	0.000	0.000
169	B	170	GLY	0	-0.026	-0.015	33.552	0.001	0.001	0.000	0.000	0.000	0.000
170	B	171	GLY	0	-0.029	-0.016	35.384	-0.002	-0.002	0.000	0.000	0.000	0.000
171	B	172	LYS	1	0.812	0.891	33.117	-0.058	-0.058	0.000	0.000	0.000	0.000
172	B	173	ASN	0	0.050	0.027	26.869	0.002	0.002	0.000	0.000	0.000	0.000
173	B	174	THR	0	-0.001	-0.003	28.623	0.008	0.008	0.000	0.000	0.000	0.000
174	B	175	ALA	0	0.021	0.027	25.975	0.005	0.005	0.000	0.000	0.000	0.000
175	B	176	PRO	0	-0.016	-0.014	23.155	-0.003	-0.003	0.000	0.000	0.000	0.000
176	B	177	LEU	0	0.002	0.024	18.953	-0.002	-0.002	0.000	0.000	0.000	0.000
177	B	178	THR	0	0.009	-0.027	18.339	-0.004	-0.004	0.000	0.000	0.000	0.000
178	B	179	LEU	0	-0.027	0.002	12.933	0.013	0.013	0.000	0.000	0.000	0.000
179	B	180	CYS	0	0.019	0.022	12.362	-0.018	-0.018	0.000	0.000	0.000	0.000
180	B	181	PRO	0	0.012	-0.003	12.536	0.056	0.056	0.000	0.000	0.000	0.000
181	B	182	LEU	0	-0.050	-0.007	7.508	0.155	0.155	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:2:HIS)