FMO DATABASE

FMODB ID: 98NK2

Calculation Name: 2NP3-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2NP3

Chain ID: B

ChEMBL ID:

UniProt ID: Q9RCV4

Base Structure: X-ray

Registration Date: 2023-09-20

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	180
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1693821.961335
FMO2-HF: Nuclear repulsion	1625564.910169
FMO2-HF: Total energy	-68257.051167
FMO2-MP2: Total energy	-68454.54651

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:22:GLY)

Summations of interaction energy for fragment #1(B:22:GLY)

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.
4.025	-4.287	25.051	-9.942	-6.797	-0.013

Interaction energy analysis for fragmet #1(B:22:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : -0.045

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	24	ARG	1	0.961	0.967	3.740	1.220	2.836	-0.036	-0.821	-0.759	0.001
4	B	25	ARG	1	0.976	1.014	6.456	0.399	0.399	0.000	0.000	0.000	0.000
5	B	26	PRO	0	0.080	0.028	6.566	0.341	0.341	0.000	0.000	0.000	0.000
6	B	27	GLY	0	-0.019	-0.026	7.880	-0.137	-0.137	0.000	0.000	0.000	0.000
7	B	28	GLU	-1	-0.839	-0.900	2.987	-1.395	-1.126	0.083	-0.128	-0.224	0.000
8	B	29	THR	0	0.032	0.003	1.794	0.419	-0.135	11.062	-7.286	-3.222	-0.006
9	B	30	ARG	1	1.041	1.029	2.713	0.681	-2.623	0.019	3.673	-0.388	-0.003
10	B	31	THR	0	-0.017	-0.003	5.771	-0.463	-0.463	0.000	0.000	0.000	0.000
11	B	32	ARG	1	0.846	0.969	2.007	3.908	-2.607	13.915	-5.289	-2.111	-0.004
12	B	33	GLU	-1	-0.882	-0.954	3.247	0.461	0.637	0.008	-0.091	-0.093	-0.001
13	B	34	ALA	0	-0.005	-0.005	5.703	-0.272	-0.272	0.000	0.000	0.000	0.000
14	B	35	ILE	0	-0.002	-0.006	7.951	-0.159	-0.159	0.000	0.000	0.000	0.000
15	B	36	LEU	0	-0.022	-0.013	5.653	-0.115	-0.115	0.000	0.000	0.000	0.000
16	B	37	THR	0	-0.028	-0.009	9.256	-0.088	-0.088	0.000	0.000	0.000	0.000
17	B	38	ALA	0	0.060	0.017	11.293	-0.039	-0.039	0.000	0.000	0.000	0.000
18	B	39	ALA	0	-0.012	0.001	12.192	-0.026	-0.026	0.000	0.000	0.000	0.000
19	B	40	ARG	1	0.924	0.960	8.514	0.179	0.179	0.000	0.000	0.000	0.000
20	B	41	VAL	0	-0.029	0.002	15.033	-0.006	-0.006	0.000	0.000	0.000	0.000
21	B	42	CYS	0	-0.007	-0.002	17.213	-0.008	-0.008	0.000	0.000	0.000	0.000
22	B	43	PHE	0	-0.023	-0.031	14.565	-0.008	-0.008	0.000	0.000	0.000	0.000
23	B	44	ALA	0	-0.041	-0.015	18.891	-0.006	-0.006	0.000	0.000	0.000	0.000
24	B	45	GLU	-1	-0.950	-0.968	20.691	0.036	0.036	0.000	0.000	0.000	0.000
25	B	46	ARG	1	0.876	0.944	22.593	-0.008	-0.008	0.000	0.000	0.000	0.000
26	B	47	GLY	0	0.083	0.053	22.604	-0.003	-0.003	0.000	0.000	0.000	0.000
27	B	48	PHE	0	0.017	0.006	18.146	0.007	0.007	0.000	0.000	0.000	0.000
28	B	49	ASP	-1	-0.879	-0.963	21.512	-0.063	-0.063	0.000	0.000	0.000	0.000
29	B	50	ALA	0	-0.018	0.017	24.336	0.005	0.005	0.000	0.000	0.000	0.000
30	B	51	THR	0	-0.017	-0.008	18.649	0.017	0.017	0.000	0.000	0.000	0.000
31	B	52	SER	0	-0.006	-0.012	20.821	-0.009	-0.009	0.000	0.000	0.000	0.000
32	B	53	LEU	0	0.061	0.008	14.783	0.006	0.006	0.000	0.000	0.000	0.000
33	B	54	ARG	1	0.912	0.962	16.978	-0.015	-0.015	0.000	0.000	0.000	0.000
34	B	55	ARG	1	0.947	0.989	19.301	-0.003	-0.003	0.000	0.000	0.000	0.000
35	B	56	ILE	0	0.034	0.024	13.626	0.013	0.013	0.000	0.000	0.000	0.000
36	B	57	ALA	0	-0.050	-0.012	14.820	0.031	0.031	0.000	0.000	0.000	0.000
37	B	58	GLU	-1	-0.857	-0.943	15.874	0.088	0.088	0.000	0.000	0.000	0.000
38	B	59	THR	0	-0.044	-0.036	16.546	0.008	0.008	0.000	0.000	0.000	0.000
39	B	60	ALA	0	-0.039	-0.020	12.084	0.018	0.018	0.000	0.000	0.000	0.000
40	B	61	GLY	0	-0.013	0.019	13.397	0.056	0.056	0.000	0.000	0.000	0.000
41	B	62	VAL	0	-0.082	-0.035	11.232	0.021	0.021	0.000	0.000	0.000	0.000
42	B	63	ASP	-1	-0.828	-0.931	14.636	0.075	0.075	0.000	0.000	0.000	0.000
43	B	64	GLN	0	0.041	-0.019	15.196	0.007	0.007	0.000	0.000	0.000	0.000
44	B	65	SER	0	-0.002	0.023	15.619	-0.026	-0.026	0.000	0.000	0.000	0.000
45	B	66	LEU	0	0.045	0.018	10.903	-0.021	-0.021	0.000	0.000	0.000	0.000
46	B	67	VAL	0	-0.012	-0.009	11.132	-0.021	-0.021	0.000	0.000	0.000	0.000
47	B	68	HIS	0	-0.037	-0.034	11.628	-0.035	-0.035	0.000	0.000	0.000	0.000
48	B	69	HIS	0	-0.038	-0.004	9.654	-0.089	-0.089	0.000	0.000	0.000	0.000
49	B	70	PHE	0	-0.059	-0.034	6.743	-0.007	-0.007	0.000	0.000	0.000	0.000
50	B	71	TYR	0	-0.003	-0.002	5.600	-0.173	-0.173	0.000	0.000	0.000	0.000
51	B	72	GLY	0	0.070	0.069	10.183	-0.039	-0.039	0.000	0.000	0.000	0.000
52	B	73	THR	0	0.005	-0.006	13.689	0.042	0.042	0.000	0.000	0.000	0.000
53	B	74	LYS	1	0.886	0.937	14.141	0.046	0.046	0.000	0.000	0.000	0.000
54	B	75	GLU	-1	-0.849	-0.937	15.498	-0.184	-0.184	0.000	0.000	0.000	0.000
55	B	76	ASN	0	-0.053	-0.034	10.139	-0.036	-0.036	0.000	0.000	0.000	0.000
56	B	77	LEU	0	-0.021	-0.020	9.979	-0.042	-0.042	0.000	0.000	0.000	0.000
57	B	78	PHE	0	0.001	0.000	11.833	-0.011	-0.011	0.000	0.000	0.000	0.000
58	B	79	LEU	0	0.020	0.008	13.704	-0.010	-0.010	0.000	0.000	0.000	0.000
59	B	80	GLN	0	-0.019	-0.015	7.368	-0.159	-0.159	0.000	0.000	0.000	0.000
60	B	81	ALA	0	-0.015	-0.006	10.189	-0.031	-0.031	0.000	0.000	0.000	0.000
61	B	82	LEU	0	0.011	0.008	11.558	0.018	0.018	0.000	0.000	0.000	0.000
62	B	83	GLU	-1	-0.927	-0.952	10.419	-0.215	-0.215	0.000	0.000	0.000	0.000
63	B	84	LEU	0	0.025	-0.013	12.658	-0.044	-0.044	0.000	0.000	0.000	0.000
64	B	85	PRO	0	-0.026	0.012	14.099	0.000	0.000	0.000	0.000	0.000	0.000
65	B	86	GLY	0	0.047	0.016	11.486	-0.008	-0.008	0.000	0.000	0.000	0.000
66	B	87	LYS	1	0.853	0.908	12.460	0.252	0.252	0.000	0.000	0.000	0.000
67	B	88	ILE	0	-0.006	0.004	14.469	0.027	0.027	0.000	0.000	0.000	0.000
68	B	89	GLU	-1	-0.817	-0.898	14.648	-0.362	-0.362	0.000	0.000	0.000	0.000
69	B	90	GLU	-1	-0.928	-0.950	12.698	-0.418	-0.418	0.000	0.000	0.000	0.000
70	B	91	ALA	0	-0.023	-0.011	15.514	0.038	0.038	0.000	0.000	0.000	0.000
71	B	92	ILE	0	-0.041	-0.033	18.577	0.026	0.026	0.000	0.000	0.000	0.000
72	B	93	THR	0	0.036	0.011	18.006	0.024	0.024	0.000	0.000	0.000	0.000
73	B	94	ALA	0	-0.009	0.010	18.897	0.018	0.018	0.000	0.000	0.000	0.000
74	B	95	ALA	0	-0.040	-0.020	20.760	0.021	0.021	0.000	0.000	0.000	0.000
75	B	96	ALA	0	-0.015	-0.015	23.394	0.017	0.017	0.000	0.000	0.000	0.000
76	B	97	GLN	0	-0.013	0.010	21.504	-0.007	-0.007	0.000	0.000	0.000	0.000
77	B	98	GLY	0	-0.009	-0.009	25.685	0.007	0.007	0.000	0.000	0.000	0.000
78	B	99	GLY	0	0.003	0.002	28.997	-0.001	-0.001	0.000	0.000	0.000	0.000
79	B	100	LEU	0	0.093	0.045	31.889	-0.003	-0.003	0.000	0.000	0.000	0.000
80	B	101	ASP	-1	-0.893	-0.933	33.663	-0.063	-0.063	0.000	0.000	0.000	0.000
81	B	102	GLY	0	-0.020	-0.021	33.760	0.000	0.000	0.000	0.000	0.000	0.000
82	B	103	ILE	0	-0.030	0.000	28.377	-0.002	-0.002	0.000	0.000	0.000	0.000
83	B	104	GLY	0	0.073	0.023	29.657	-0.006	-0.006	0.000	0.000	0.000	0.000
84	B	105	GLU	-1	-0.813	-0.910	30.280	-0.065	-0.065	0.000	0.000	0.000	0.000
85	B	106	ARG	1	0.809	0.902	27.068	0.096	0.096	0.000	0.000	0.000	0.000
86	B	107	VAL	0	0.048	0.030	25.573	-0.007	-0.007	0.000	0.000	0.000	0.000
87	B	108	VAL	0	0.003	0.005	25.623	-0.007	-0.007	0.000	0.000	0.000	0.000
88	B	109	ARG	1	0.795	0.866	26.675	0.065	0.065	0.000	0.000	0.000	0.000
89	B	110	ALA	0	0.015	0.017	21.898	0.000	0.000	0.000	0.000	0.000	0.000
90	B	111	HIS	0	0.005	-0.001	21.886	-0.020	-0.020	0.000	0.000	0.000	0.000
91	B	112	LEU	0	-0.001	-0.009	22.918	-0.004	-0.004	0.000	0.000	0.000	0.000
92	B	113	SER	0	-0.033	0.001	21.827	0.001	0.001	0.000	0.000	0.000	0.000
93	B	114	VAL	0	0.022	0.019	17.730	0.002	0.002	0.000	0.000	0.000	0.000
94	B	115	TRP	0	0.005	-0.003	19.496	-0.001	-0.001	0.000	0.000	0.000	0.000
95	B	116	ASP	-1	-0.768	-0.842	22.005	-0.067	-0.067	0.000	0.000	0.000	0.000
96	B	117	ASP	-1	-0.835	-0.897	16.399	-0.136	-0.136	0.000	0.000	0.000	0.000
97	B	118	VAL	0	-0.024	-0.038	16.563	0.011	0.011	0.000	0.000	0.000	0.000
98	B	119	SER	0	-0.033	-0.028	18.987	0.014	0.014	0.000	0.000	0.000	0.000
99	B	120	SER	0	-0.020	0.001	20.242	0.015	0.015	0.000	0.000	0.000	0.000
100	B	121	ARG	1	0.802	0.893	13.297	0.139	0.139	0.000	0.000	0.000	0.000
101	B	122	PRO	0	0.047	0.036	19.896	-0.010	-0.010	0.000	0.000	0.000	0.000
102	B	123	ALA	0	0.039	0.043	17.526	-0.005	-0.005	0.000	0.000	0.000	0.000
103	B	124	LEU	0	0.031	0.012	14.085	-0.001	-0.001	0.000	0.000	0.000	0.000
104	B	125	MET	0	0.059	0.034	18.134	-0.010	-0.010	0.000	0.000	0.000	0.000
105	B	126	THR	0	-0.076	-0.058	21.501	0.007	0.007	0.000	0.000	0.000	0.000
106	B	127	MET	0	-0.040	-0.008	15.280	0.005	0.005	0.000	0.000	0.000	0.000
107	B	128	VAL	0	-0.009	-0.008	20.256	-0.005	-0.005	0.000	0.000	0.000	0.000
108	B	129	ARG	1	0.868	0.931	22.372	0.046	0.046	0.000	0.000	0.000	0.000
109	B	130	SER	0	-0.032	-0.008	23.681	0.005	0.005	0.000	0.000	0.000	0.000
110	B	131	ALA	0	-0.049	-0.008	22.016	0.001	0.001	0.000	0.000	0.000	0.000
111	B	141	LEU	0	0.057	0.013	19.152	0.004	0.004	0.000	0.000	0.000	0.000
112	B	142	ARG	1	0.911	0.923	21.244	0.088	0.088	0.000	0.000	0.000	0.000
113	B	143	GLU	-1	-0.863	-0.918	23.868	-0.128	-0.128	0.000	0.000	0.000	0.000
114	B	144	THR	0	-0.050	-0.022	17.342	-0.005	-0.005	0.000	0.000	0.000	0.000
115	B	145	ALA	0	0.004	0.001	20.527	-0.014	-0.014	0.000	0.000	0.000	0.000
116	B	146	THR	0	0.043	0.022	21.475	-0.008	-0.008	0.000	0.000	0.000	0.000
117	B	147	GLY	0	0.048	0.036	22.381	0.003	0.003	0.000	0.000	0.000	0.000
118	B	148	ILE	0	-0.092	-0.050	16.595	-0.008	-0.008	0.000	0.000	0.000	0.000
119	B	149	LEU	0	-0.016	-0.013	20.224	-0.001	-0.001	0.000	0.000	0.000	0.000
120	B	150	ALA	0	0.024	0.012	22.937	0.007	0.007	0.000	0.000	0.000	0.000
121	B	151	ARG	1	0.798	0.880	16.549	0.345	0.345	0.000	0.000	0.000	0.000
122	B	152	ALA	0	0.015	0.010	20.134	0.004	0.004	0.000	0.000	0.000	0.000
123	B	153	LEU	0	-0.029	-0.012	21.621	0.011	0.011	0.000	0.000	0.000	0.000
124	B	154	GLY	0	0.041	0.021	24.467	0.015	0.015	0.000	0.000	0.000	0.000
125	B	155	GLY	0	-0.051	-0.031	26.130	-0.003	-0.003	0.000	0.000	0.000	0.000
126	B	156	VAL	0	-0.012	0.009	27.057	0.009	0.009	0.000	0.000	0.000	0.000
127	B	157	ILE	0	-0.040	-0.003	29.766	0.009	0.009	0.000	0.000	0.000	0.000
128	B	158	THR	0	-0.020	-0.009	32.463	-0.002	-0.002	0.000	0.000	0.000	0.000
129	B	159	GLY	0	0.021	0.004	35.011	0.003	0.003	0.000	0.000	0.000	0.000
130	B	160	GLU	-1	-0.915	-0.963	37.855	-0.065	-0.065	0.000	0.000	0.000	0.000
131	B	161	ASP	-1	-0.854	-0.925	38.136	-0.073	-0.073	0.000	0.000	0.000	0.000
132	B	162	ALA	0	0.008	0.013	33.613	-0.003	-0.003	0.000	0.000	0.000	0.000
133	B	163	MET	0	0.001	-0.007	29.767	-0.003	-0.003	0.000	0.000	0.000	0.000
134	B	164	LEU	0	0.041	0.024	32.369	-0.005	-0.005	0.000	0.000	0.000	0.000
135	B	165	ARG	1	0.880	0.925	34.063	0.077	0.077	0.000	0.000	0.000	0.000
136	B	166	THR	0	0.017	0.004	28.260	-0.003	-0.003	0.000	0.000	0.000	0.000
137	B	167	SER	0	-0.048	-0.032	29.525	-0.005	-0.005	0.000	0.000	0.000	0.000
138	B	168	MET	0	-0.015	0.012	30.699	0.000	0.000	0.000	0.000	0.000	0.000
139	B	169	VAL	0	0.055	0.031	28.343	0.001	0.001	0.000	0.000	0.000	0.000
140	B	170	ALA	0	-0.010	-0.007	26.719	-0.002	-0.002	0.000	0.000	0.000	0.000
141	B	171	THR	0	-0.013	-0.024	28.029	-0.001	-0.001	0.000	0.000	0.000	0.000
142	B	172	GLN	0	-0.010	0.001	30.574	-0.001	-0.001	0.000	0.000	0.000	0.000
143	B	173	LEU	0	0.038	0.041	25.416	0.005	0.005	0.000	0.000	0.000	0.000
144	B	174	VAL	0	0.007	-0.003	25.136	0.001	0.001	0.000	0.000	0.000	0.000
145	B	175	GLY	0	-0.014	-0.008	27.404	0.004	0.004	0.000	0.000	0.000	0.000
146	B	176	LEU	0	0.001	0.000	28.840	0.005	0.005	0.000	0.000	0.000	0.000
147	B	177	ALA	0	-0.005	-0.003	25.268	0.005	0.005	0.000	0.000	0.000	0.000
148	B	178	MET	0	0.011	0.017	25.163	0.005	0.005	0.000	0.000	0.000	0.000
149	B	179	MET	0	0.004	0.003	29.110	0.007	0.007	0.000	0.000	0.000	0.000
150	B	180	ARG	1	0.814	0.914	28.829	0.067	0.067	0.000	0.000	0.000	0.000
151	B	181	TYR	0	-0.016	-0.049	26.032	0.001	0.001	0.000	0.000	0.000	0.000
152	B	182	VAL	0	-0.054	-0.031	26.206	0.001	0.001	0.000	0.000	0.000	0.000
153	B	183	ALA	0	-0.041	-0.027	28.883	0.005	0.005	0.000	0.000	0.000	0.000
154	B	184	HIS	0	-0.021	-0.008	29.167	0.004	0.004	0.000	0.000	0.000	0.000
155	B	185	LEU	0	0.020	0.013	33.343	0.004	0.004	0.000	0.000	0.000	0.000
156	B	186	GLU	-1	-0.815	-0.864	36.042	-0.038	-0.038	0.000	0.000	0.000	0.000
157	B	187	PRO	0	-0.036	-0.041	38.539	0.000	0.000	0.000	0.000	0.000	0.000
158	B	188	LEU	0	-0.024	-0.035	33.070	-0.001	-0.001	0.000	0.000	0.000	0.000
159	B	189	ALA	0	-0.020	-0.008	32.677	-0.003	-0.003	0.000	0.000	0.000	0.000
160	B	190	SER	0	-0.022	-0.019	32.676	0.000	0.000	0.000	0.000	0.000	0.000
161	B	191	ALA	0	-0.047	0.002	35.100	0.002	0.002	0.000	0.000	0.000	0.000
162	B	192	ASP	-1	-0.849	-0.917	33.302	-0.038	-0.038	0.000	0.000	0.000	0.000
163	B	193	THR	0	-0.015	-0.039	27.659	-0.001	-0.001	0.000	0.000	0.000	0.000
164	B	194	ASP	-1	-0.810	-0.891	30.897	-0.051	-0.051	0.000	0.000	0.000	0.000
165	B	195	THR	0	0.011	0.001	32.956	-0.001	-0.001	0.000	0.000	0.000	0.000
166	B	196	VAL	0	0.024	0.023	31.872	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	197	ALA	0	0.029	0.005	30.261	-0.002	-0.002	0.000	0.000	0.000	0.000
168	B	198	ARG	1	0.848	0.931	32.145	0.043	0.043	0.000	0.000	0.000	0.000
169	B	199	HIS	0	-0.030	-0.031	35.457	0.001	0.001	0.000	0.000	0.000	0.000
170	B	200	TYR	0	-0.034	-0.039	31.358	0.002	0.002	0.000	0.000	0.000	0.000
171	B	201	GLY	0	0.028	0.010	32.766	-0.003	-0.003	0.000	0.000	0.000	0.000
172	B	202	ARG	1	0.843	0.924	33.726	0.058	0.058	0.000	0.000	0.000	0.000
173	B	203	ALA	0	0.024	0.015	35.431	0.001	0.001	0.000	0.000	0.000	0.000
174	B	204	VAL	0	0.009	0.022	30.457	-0.001	-0.001	0.000	0.000	0.000	0.000
175	B	205	GLN	0	-0.007	-0.016	33.783	-0.004	-0.004	0.000	0.000	0.000	0.000
176	B	206	ALA	0	-0.002	0.006	35.517	0.000	0.000	0.000	0.000	0.000	0.000
177	B	207	ILE	0	0.043	0.046	34.535	0.001	0.001	0.000	0.000	0.000	0.000
178	B	208	VAL	0	-0.031	-0.029	32.271	-0.001	-0.001	0.000	0.000	0.000	0.000
179	B	209	THR	0	-0.113	-0.079	35.076	0.001	0.001	0.000	0.000	0.000	0.000
180	B	210	ASP	-1	-0.950	-0.940	38.537	-0.064	-0.064	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:22:GLY)