FMO DATABASE

FMODB ID: 37Q3L

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	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. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2041364.727451
FMO2-HF: Nuclear repulsion	1968986.583034
FMO2-HF: Total energy	-72378.144417
FMO2-MP2: Total energy	-72589.034838

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.
-6.299	0.399	2.295	-2.533	-6.459	0.015

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 : 0.032 / q_NPA : -0.001

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	-0.058	-0.036	3.851	-1.573	-0.536	0.002	-0.406	-0.633	0.002
4	B	5	HIS	0	0.028	0.018	6.623	0.126	0.126	0.000	0.000	0.000	0.000
5	B	6	ILE	0	-0.039	-0.018	9.348	-0.017	-0.017	0.000	0.000	0.000	0.000
6	B	7	THR	0	0.025	0.015	12.492	0.000	0.000	0.000	0.000	0.000	0.000
7	B	8	LEU	0	-0.032	-0.009	16.261	0.006	0.006	0.000	0.000	0.000	0.000
8	B	9	ASP	-1	-0.848	-0.931	18.723	0.231	0.231	0.000	0.000	0.000	0.000
9	B	10	PRO	0	-0.004	-0.015	20.695	-0.012	-0.012	0.000	0.000	0.000	0.000
10	B	11	ASP	-1	-0.853	-0.911	24.106	0.155	0.155	0.000	0.000	0.000	0.000
11	B	12	THR	0	-0.052	-0.024	21.563	-0.007	-0.007	0.000	0.000	0.000	0.000
12	B	13	ALA	0	-0.011	0.002	24.136	-0.009	-0.009	0.000	0.000	0.000	0.000
13	B	14	ASN	0	0.053	0.028	25.349	-0.011	-0.011	0.000	0.000	0.000	0.000
14	B	15	PRO	0	0.037	0.008	28.262	0.005	0.005	0.000	0.000	0.000	0.000
15	B	16	TRP	0	-0.034	0.001	30.887	-0.004	-0.004	0.000	0.000	0.000	0.000
16	B	17	LEU	0	-0.087	-0.034	24.481	0.002	0.002	0.000	0.000	0.000	0.000
17	B	18	ILE	0	-0.032	-0.022	27.967	-0.002	-0.002	0.000	0.000	0.000	0.000
18	B	19	LEU	0	-0.006	-0.008	22.771	0.007	0.007	0.000	0.000	0.000	0.000
19	B	20	SER	0	-0.006	-0.013	22.038	-0.010	-0.010	0.000	0.000	0.000	0.000
20	B	21	GLU	-1	-0.877	-0.938	24.018	0.185	0.185	0.000	0.000	0.000	0.000
21	B	22	ASP	-1	-0.869	-0.912	20.004	0.281	0.281	0.000	0.000	0.000	0.000
22	B	23	ARG	1	0.872	0.919	19.738	-0.184	-0.184	0.000	0.000	0.000	0.000
23	B	24	ARG	1	0.856	0.945	12.046	-0.465	-0.465	0.000	0.000	0.000	0.000
24	B	25	GLN	0	0.009	0.005	18.463	0.015	0.015	0.000	0.000	0.000	0.000
25	B	26	VAL	0	-0.011	-0.009	20.625	-0.009	-0.009	0.000	0.000	0.000	0.000
26	B	27	ARG	1	1.019	1.015	23.184	-0.138	-0.138	0.000	0.000	0.000	0.000
27	B	28	LEU	0	-0.014	0.008	26.349	0.000	0.000	0.000	0.000	0.000	0.000
28	B	29	GLY	0	-0.086	-0.055	29.075	-0.003	-0.003	0.000	0.000	0.000	0.000
29	B	30	ASP	-1	-0.894	-0.955	32.225	0.096	0.096	0.000	0.000	0.000	0.000
30	B	31	THR	0	0.006	0.016	35.560	-0.006	-0.006	0.000	0.000	0.000	0.000
31	B	32	GLN	0	-0.039	-0.019	34.739	0.007	0.007	0.000	0.000	0.000	0.000
32	B	33	GLN	0	0.031	0.010	31.833	-0.009	-0.009	0.000	0.000	0.000	0.000
33	B	34	SER	0	-0.036	-0.013	34.785	0.000	0.000	0.000	0.000	0.000	0.000
34	B	35	ILE	0	-0.019	-0.016	30.477	0.003	0.003	0.000	0.000	0.000	0.000
35	B	36	PRO	0	0.032	0.017	31.544	-0.005	-0.005	0.000	0.000	0.000	0.000
36	B	37	GLY	0	0.015	0.009	32.616	0.004	0.004	0.000	0.000	0.000	0.000
37	B	38	ASN	0	-0.074	-0.042	27.667	-0.009	-0.009	0.000	0.000	0.000	0.000
38	B	39	GLU	-1	-0.851	-0.943	29.588	0.109	0.109	0.000	0.000	0.000	0.000
39	B	40	GLU	-1	-0.869	-0.934	24.750	0.147	0.147	0.000	0.000	0.000	0.000
40	B	41	ARG	1	0.850	0.937	25.380	-0.137	-0.137	0.000	0.000	0.000	0.000
41	B	42	PHE	0	-0.043	-0.033	22.005	-0.012	-0.012	0.000	0.000	0.000	0.000
42	B	43	ASP	-1	-0.790	-0.889	27.636	0.097	0.097	0.000	0.000	0.000	0.000
43	B	44	SER	0	-0.041	-0.021	30.411	-0.006	-0.006	0.000	0.000	0.000	0.000
44	B	45	TYR	0	-0.012	-0.028	27.294	-0.008	-0.008	0.000	0.000	0.000	0.000
45	B	46	PRO	0	0.019	0.041	27.015	0.006	0.006	0.000	0.000	0.000	0.000
46	B	47	MET	0	0.002	0.000	22.943	0.008	0.008	0.000	0.000	0.000	0.000
47	B	48	VAL	0	-0.007	-0.025	20.037	-0.005	-0.005	0.000	0.000	0.000	0.000
48	B	49	LEU	0	0.009	0.012	18.112	0.008	0.008	0.000	0.000	0.000	0.000
49	B	50	GLY	0	0.027	0.028	15.022	-0.001	-0.001	0.000	0.000	0.000	0.000
50	B	51	ALA	0	0.018	-0.008	16.058	-0.003	-0.003	0.000	0.000	0.000	0.000
51	B	52	GLN	0	0.013	0.005	10.953	-0.030	-0.030	0.000	0.000	0.000	0.000
52	B	53	HIS	0	0.015	0.015	13.724	-0.057	-0.057	0.000	0.000	0.000	0.000
53	B	54	PHE	0	-0.042	-0.031	8.862	0.103	0.103	0.000	0.000	0.000	0.000
54	B	55	HIS	0	0.008	-0.017	11.893	-0.081	-0.081	0.000	0.000	0.000	0.000
55	B	56	SER	0	0.051	0.034	10.326	-0.060	-0.060	0.000	0.000	0.000	0.000
56	B	57	GLY	0	-0.022	-0.007	6.523	0.206	0.206	0.000	0.000	0.000	0.000
57	B	58	LYS	1	0.809	0.891	2.682	-2.429	-0.171	1.832	-1.172	-2.917	0.013
58	B	59	HIS	1	0.807	0.890	3.309	-1.414	-0.310	0.068	-0.260	-0.912	-0.001
59	B	60	TYR	0	-0.030	-0.047	3.185	-1.230	-0.036	0.150	-0.290	-1.055	-0.001
60	B	61	TRP	0	-0.005	-0.007	4.471	-0.002	-0.004	-0.001	-0.015	0.018	0.000
61	B	62	GLU	-1	-0.790	-0.873	7.984	0.946	0.946	0.000	0.000	0.000	0.000
62	B	63	VAL	0	-0.033	-0.026	11.068	-0.015	-0.015	0.000	0.000	0.000	0.000
63	B	64	ASP	-1	-0.806	-0.872	14.612	0.257	0.257	0.000	0.000	0.000	0.000
64	B	65	VAL	0	-0.005	-0.013	17.725	-0.013	-0.013	0.000	0.000	0.000	0.000
65	B	66	THR	0	-0.013	-0.042	20.599	-0.031	-0.031	0.000	0.000	0.000	0.000
66	B	67	GLY	0	-0.054	-0.032	22.973	-0.003	-0.003	0.000	0.000	0.000	0.000
67	B	68	LYS	1	0.731	0.877	23.366	-0.163	-0.163	0.000	0.000	0.000	0.000
68	B	69	GLU	-1	-0.856	-0.949	26.124	0.079	0.079	0.000	0.000	0.000	0.000
69	B	70	ALA	0	-0.007	-0.019	26.048	-0.009	-0.009	0.000	0.000	0.000	0.000
70	B	71	TRP	0	-0.012	0.000	18.842	0.012	0.012	0.000	0.000	0.000	0.000
71	B	72	ASP	-1	-0.837	-0.909	20.811	0.122	0.122	0.000	0.000	0.000	0.000
72	B	73	LEU	0	-0.017	-0.010	15.425	0.022	0.022	0.000	0.000	0.000	0.000
73	B	74	GLY	0	0.040	0.001	14.571	-0.028	-0.028	0.000	0.000	0.000	0.000
74	B	75	VAL	0	-0.010	0.035	10.721	0.036	0.036	0.000	0.000	0.000	0.000
75	B	76	CYS	0	-0.042	-0.024	14.070	-0.039	-0.039	0.000	0.000	0.000	0.000
76	B	77	ARG	1	0.969	0.998	16.368	-0.085	-0.085	0.000	0.000	0.000	0.000
77	B	78	ASP	-1	-0.806	-0.911	18.412	0.224	0.224	0.000	0.000	0.000	0.000
78	B	79	SER	0	-0.030	-0.002	19.725	-0.010	-0.010	0.000	0.000	0.000	0.000
79	B	80	VAL	0	-0.067	-0.011	21.076	-0.016	-0.016	0.000	0.000	0.000	0.000
80	B	81	ARG	1	0.846	0.904	23.672	-0.084	-0.084	0.000	0.000	0.000	0.000
81	B	82	ARG	1	0.872	0.924	21.803	-0.180	-0.180	0.000	0.000	0.000	0.000
82	B	83	LYS	1	0.871	0.948	27.497	-0.115	-0.115	0.000	0.000	0.000	0.000
83	B	84	GLY	0	0.016	0.007	31.213	-0.005	-0.005	0.000	0.000	0.000	0.000
84	B	85	HIS	0	0.001	0.015	30.806	0.002	0.002	0.000	0.000	0.000	0.000
85	B	86	PHE	0	-0.056	-0.028	24.816	-0.004	-0.004	0.000	0.000	0.000	0.000
86	B	87	LEU	0	0.021	0.015	27.751	0.002	0.002	0.000	0.000	0.000	0.000
87	B	88	LEU	0	0.045	0.033	22.098	0.004	0.004	0.000	0.000	0.000	0.000
88	B	89	SER	0	0.033	0.012	23.695	-0.008	-0.008	0.000	0.000	0.000	0.000
89	B	90	SER	0	0.084	0.041	20.350	0.006	0.006	0.000	0.000	0.000	0.000
90	B	91	LYS	1	0.891	0.951	21.622	-0.020	-0.020	0.000	0.000	0.000	0.000
91	B	92	SER	0	-0.054	-0.041	23.783	-0.005	-0.005	0.000	0.000	0.000	0.000
92	B	93	GLY	0	-0.097	-0.039	20.663	0.006	0.006	0.000	0.000	0.000	0.000
93	B	94	PHE	0	0.071	0.028	19.019	0.022	0.022	0.000	0.000	0.000	0.000
94	B	95	TRP	0	0.023	0.001	15.243	-0.005	-0.005	0.000	0.000	0.000	0.000
95	B	96	THR	0	0.034	0.014	15.534	0.027	0.027	0.000	0.000	0.000	0.000
96	B	97	ILE	0	-0.017	-0.005	16.865	-0.026	-0.026	0.000	0.000	0.000	0.000
97	B	98	TRP	0	-0.005	0.017	19.295	0.021	0.021	0.000	0.000	0.000	0.000
98	B	99	LEU	0	-0.032	-0.001	21.770	-0.015	-0.015	0.000	0.000	0.000	0.000
99	B	100	TRP	0	-0.033	-0.036	24.440	0.006	0.006	0.000	0.000	0.000	0.000
100	B	101	ASN	0	-0.017	-0.012	28.007	-0.006	-0.006	0.000	0.000	0.000	0.000
101	B	102	LYS	1	0.995	1.020	28.968	-0.077	-0.077	0.000	0.000	0.000	0.000
102	B	103	GLN	0	-0.060	-0.048	27.774	-0.008	-0.008	0.000	0.000	0.000	0.000
103	B	104	LYS	1	0.960	0.994	28.207	-0.050	-0.050	0.000	0.000	0.000	0.000
104	B	105	TYR	0	0.069	0.027	21.918	0.003	0.003	0.000	0.000	0.000	0.000
105	B	106	GLU	-1	-0.848	-0.898	23.542	0.040	0.040	0.000	0.000	0.000	0.000
106	B	107	ALA	0	0.062	0.025	20.471	0.014	0.014	0.000	0.000	0.000	0.000
107	B	108	GLY	0	0.030	0.008	20.643	-0.008	-0.008	0.000	0.000	0.000	0.000
108	B	109	THR	0	-0.052	-0.027	21.979	0.003	0.003	0.000	0.000	0.000	0.000
109	B	110	TYR	0	-0.044	-0.013	23.677	0.006	0.006	0.000	0.000	0.000	0.000
110	B	111	PRO	0	0.004	-0.027	27.187	-0.006	-0.006	0.000	0.000	0.000	0.000
111	B	112	GLN	0	-0.026	-0.001	26.112	-0.002	-0.002	0.000	0.000	0.000	0.000
112	B	113	THR	0	0.001	-0.009	23.684	-0.012	-0.012	0.000	0.000	0.000	0.000
113	B	114	PRO	0	-0.032	-0.012	24.708	0.008	0.008	0.000	0.000	0.000	0.000
114	B	115	LEU	0	0.001	0.008	19.897	-0.009	-0.009	0.000	0.000	0.000	0.000
115	B	116	HIS	0	-0.039	-0.017	24.111	0.009	0.009	0.000	0.000	0.000	0.000
116	B	117	LEU	0	0.011	0.005	19.635	-0.007	-0.007	0.000	0.000	0.000	0.000
117	B	118	GLN	0	-0.014	-0.013	23.658	0.006	0.006	0.000	0.000	0.000	0.000
118	B	119	VAL	0	0.033	0.028	21.776	0.001	0.001	0.000	0.000	0.000	0.000
119	B	120	PRO	0	-0.025	-0.017	21.798	0.006	0.006	0.000	0.000	0.000	0.000
120	B	121	PRO	0	0.008	0.021	18.085	0.005	0.005	0.000	0.000	0.000	0.000
121	B	122	CYS	0	-0.058	-0.028	19.527	-0.011	-0.011	0.000	0.000	0.000	0.000
122	B	123	GLN	0	0.010	-0.016	14.732	0.007	0.007	0.000	0.000	0.000	0.000
123	B	124	VAL	0	-0.009	0.002	13.610	-0.028	-0.028	0.000	0.000	0.000	0.000
124	B	125	GLY	0	0.044	0.034	9.793	0.066	0.066	0.000	0.000	0.000	0.000
125	B	126	ILE	0	-0.062	-0.030	9.292	-0.105	-0.105	0.000	0.000	0.000	0.000
126	B	127	PHE	0	-0.025	-0.025	2.890	-1.042	0.065	0.244	-0.390	-0.960	0.002
127	B	128	LEU	0	0.000	0.003	5.725	-0.106	-0.106	0.000	0.000	0.000	0.000
128	B	129	ASP	-1	-0.780	-0.883	5.761	0.271	0.271	0.000	0.000	0.000	0.000
129	B	130	TYR	0	-0.029	-0.029	7.866	-0.267	-0.267	0.000	0.000	0.000	0.000
130	B	131	GLU	-1	-0.777	-0.910	8.564	0.425	0.425	0.000	0.000	0.000	0.000
131	B	132	ALA	0	-0.038	0.003	10.073	-0.095	-0.095	0.000	0.000	0.000	0.000
132	B	133	GLY	0	-0.006	0.016	12.010	-0.030	-0.030	0.000	0.000	0.000	0.000
133	B	134	MET	0	-0.025	-0.027	10.998	-0.072	-0.072	0.000	0.000	0.000	0.000
134	B	135	VAL	0	-0.005	-0.004	10.355	0.119	0.119	0.000	0.000	0.000	0.000
135	B	136	SER	0	-0.004	0.023	9.992	-0.042	-0.042	0.000	0.000	0.000	0.000
136	B	137	PHE	0	0.022	0.015	10.641	0.086	0.086	0.000	0.000	0.000	0.000
137	B	138	TYR	0	-0.006	-0.004	8.338	-0.084	-0.084	0.000	0.000	0.000	0.000
138	B	139	ASN	0	0.034	-0.015	12.686	0.081	0.081	0.000	0.000	0.000	0.000
139	B	140	ILE	0	0.013	-0.005	10.733	-0.031	-0.031	0.000	0.000	0.000	0.000
140	B	141	THR	0	0.014	0.011	14.516	-0.003	-0.003	0.000	0.000	0.000	0.000
141	B	142	ASP	-1	-0.869	-0.885	17.542	0.014	0.014	0.000	0.000	0.000	0.000
142	B	143	HIS	0	0.001	-0.004	16.167	-0.002	-0.002	0.000	0.000	0.000	0.000
143	B	144	GLY	0	0.021	0.029	12.670	-0.003	-0.003	0.000	0.000	0.000	0.000
144	B	145	SER	0	-0.091	-0.075	12.992	-0.057	-0.057	0.000	0.000	0.000	0.000
145	B	146	LEU	0	-0.034	-0.020	12.489	0.040	0.040	0.000	0.000	0.000	0.000
146	B	147	ILE	0	-0.056	-0.021	14.904	0.000	0.000	0.000	0.000	0.000	0.000
147	B	148	TYR	0	0.022	-0.029	15.605	-0.013	-0.013	0.000	0.000	0.000	0.000
148	B	149	SER	0	-0.020	-0.028	12.887	0.011	0.011	0.000	0.000	0.000	0.000
149	B	150	PHE	0	-0.023	0.009	14.867	-0.011	-0.011	0.000	0.000	0.000	0.000
150	B	151	SER	0	0.007	-0.038	14.649	-0.005	-0.005	0.000	0.000	0.000	0.000
151	B	152	GLU	-1	-0.877	-0.926	16.509	-0.083	-0.083	0.000	0.000	0.000	0.000
152	B	153	CYS	0	-0.053	0.000	15.429	0.022	0.022	0.000	0.000	0.000	0.000
153	B	154	ALA	0	-0.055	-0.025	17.523	0.022	0.022	0.000	0.000	0.000	0.000
154	B	155	PHE	0	-0.045	-0.027	12.073	0.015	0.015	0.000	0.000	0.000	0.000
155	B	156	THR	0	0.002	0.002	16.938	-0.009	-0.009	0.000	0.000	0.000	0.000
156	B	157	GLY	0	0.025	0.017	18.707	0.006	0.006	0.000	0.000	0.000	0.000
157	B	158	PRO	0	0.015	0.014	15.710	0.028	0.028	0.000	0.000	0.000	0.000
158	B	159	LEU	0	-0.042	-0.003	12.110	-0.038	-0.038	0.000	0.000	0.000	0.000
159	B	160	ARG	1	0.821	0.896	13.697	-0.242	-0.242	0.000	0.000	0.000	0.000
160	B	161	PRO	0	0.006	0.006	11.462	-0.016	-0.016	0.000	0.000	0.000	0.000
161	B	162	PHE	0	-0.021	-0.013	13.717	-0.021	-0.021	0.000	0.000	0.000	0.000
162	B	163	PHE	0	0.042	-0.010	13.478	0.011	0.011	0.000	0.000	0.000	0.000
163	B	164	SER	0	0.015	-0.010	18.717	-0.015	-0.015	0.000	0.000	0.000	0.000
164	B	165	PRO	0	0.002	0.003	22.129	0.001	0.001	0.000	0.000	0.000	0.000
165	B	166	GLY	0	0.064	0.050	23.901	-0.007	-0.007	0.000	0.000	0.000	0.000
166	B	167	PHE	0	0.068	0.032	26.443	0.002	0.002	0.000	0.000	0.000	0.000
167	B	168	ASN	0	-0.004	-0.014	30.004	0.004	0.004	0.000	0.000	0.000	0.000
168	B	169	ASP	-1	-0.847	-0.922	32.417	0.076	0.076	0.000	0.000	0.000	0.000
169	B	170	GLY	0	-0.024	-0.014	33.782	0.002	0.002	0.000	0.000	0.000	0.000
170	B	171	GLY	0	-0.032	-0.015	35.459	-0.002	-0.002	0.000	0.000	0.000	0.000
171	B	172	LYS	1	0.808	0.894	33.076	-0.081	-0.081	0.000	0.000	0.000	0.000
172	B	173	ASN	0	0.015	0.007	27.049	0.008	0.008	0.000	0.000	0.000	0.000
173	B	174	THR	0	0.004	-0.001	29.077	0.007	0.007	0.000	0.000	0.000	0.000
174	B	175	ALA	0	0.015	0.031	25.981	0.005	0.005	0.000	0.000	0.000	0.000
175	B	176	PRO	0	-0.018	-0.010	23.418	-0.006	-0.006	0.000	0.000	0.000	0.000
176	B	177	LEU	0	0.007	0.022	18.919	0.004	0.004	0.000	0.000	0.000	0.000
177	B	178	THR	0	0.014	-0.009	18.118	-0.009	-0.009	0.000	0.000	0.000	0.000
178	B	179	LEU	0	-0.022	0.001	12.772	0.020	0.020	0.000	0.000	0.000	0.000
179	B	180	CYS	0	0.006	0.011	12.592	-0.029	-0.029	0.000	0.000	0.000	0.000
180	B	181	PRO	0	0.034	0.008	12.148	0.064	0.064	0.000	0.000	0.000	0.000
181	B	182	LEU	0	-0.056	-0.016	7.285	0.159	0.159	0.000	0.000	0.000	0.000

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