FMO DATABASE

FMODB ID: 7635K

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1700478.023318
FMO2-HF: Nuclear repulsion	1632219.469936
FMO2-HF: Total energy	-68258.553382
FMO2-MP2: Total energy	-68456.040218

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.
-12.961	-25.192	26.996	-8.652	-6.114	0.034

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 : 0.062 / q_NPA : 0.051

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	0.963	0.988	3.858	1.615	3.031	-0.018	-0.866	-0.532	0.000
4	B	25	ARG	1	0.949	0.983	7.456	0.049	0.049	0.000	0.000	0.000	0.000
5	B	26	PRO	0	0.061	0.014	7.855	0.552	0.552	0.000	0.000	0.000	0.000
6	B	27	GLY	0	0.008	0.012	8.561	-0.219	-0.219	0.000	0.000	0.000	0.000
7	B	28	GLU	-1	-0.816	-0.884	4.243	-0.943	-0.814	-0.001	-0.025	-0.103	0.000
8	B	29	THR	0	-0.014	-0.042	1.769	-10.294	-23.977	25.943	-8.040	-4.221	0.034
9	B	30	ARG	1	1.034	1.019	3.216	-3.311	-3.634	0.018	0.649	-0.344	0.001
10	B	31	THR	0	-0.015	-0.012	6.415	-0.592	-0.592	0.000	0.000	0.000	0.000
11	B	32	ARG	1	0.824	0.898	2.452	0.753	0.836	1.055	-0.334	-0.803	-0.001
12	B	33	GLU	-1	-0.853	-0.940	4.114	1.210	1.357	-0.001	-0.036	-0.111	0.000
13	B	34	ALA	0	0.011	0.025	6.167	-0.317	-0.317	0.000	0.000	0.000	0.000
14	B	35	ILE	0	0.015	0.001	8.321	-0.161	-0.161	0.000	0.000	0.000	0.000
15	B	36	LEU	0	-0.019	-0.006	5.525	-0.104	-0.104	0.000	0.000	0.000	0.000
16	B	37	THR	0	-0.037	-0.023	9.367	-0.096	-0.096	0.000	0.000	0.000	0.000
17	B	38	ALA	0	0.025	0.013	11.792	-0.047	-0.047	0.000	0.000	0.000	0.000
18	B	39	ALA	0	-0.005	-0.004	12.255	-0.032	-0.032	0.000	0.000	0.000	0.000
19	B	40	ARG	1	0.873	0.923	8.936	0.180	0.180	0.000	0.000	0.000	0.000
20	B	41	VAL	0	0.007	0.012	15.134	-0.010	-0.010	0.000	0.000	0.000	0.000
21	B	42	CYS	0	-0.027	-0.014	17.368	-0.010	-0.010	0.000	0.000	0.000	0.000
22	B	43	PHE	0	-0.024	-0.027	14.971	-0.009	-0.009	0.000	0.000	0.000	0.000
23	B	44	ALA	0	-0.015	-0.003	19.185	-0.008	-0.008	0.000	0.000	0.000	0.000
24	B	45	GLU	-1	-0.871	-0.901	20.992	0.030	0.030	0.000	0.000	0.000	0.000
25	B	46	ARG	1	0.770	0.857	22.825	-0.016	-0.016	0.000	0.000	0.000	0.000
26	B	47	GLY	0	0.084	0.056	22.701	-0.004	-0.004	0.000	0.000	0.000	0.000
27	B	48	PHE	0	0.015	0.000	18.270	0.006	0.006	0.000	0.000	0.000	0.000
28	B	49	ASP	-1	-0.802	-0.904	21.935	-0.085	-0.085	0.000	0.000	0.000	0.000
29	B	50	ALA	0	-0.010	0.025	24.791	0.006	0.006	0.000	0.000	0.000	0.000
30	B	51	THR	0	-0.002	-0.006	19.356	0.021	0.021	0.000	0.000	0.000	0.000
31	B	52	SER	0	0.000	-0.002	20.842	-0.010	-0.010	0.000	0.000	0.000	0.000
32	B	53	LEU	0	0.048	0.007	15.030	0.011	0.011	0.000	0.000	0.000	0.000
33	B	54	ARG	1	0.863	0.929	17.043	-0.020	-0.020	0.000	0.000	0.000	0.000
34	B	55	ARG	1	0.924	0.964	19.027	0.009	0.009	0.000	0.000	0.000	0.000
35	B	56	ILE	0	0.017	0.016	13.656	0.017	0.017	0.000	0.000	0.000	0.000
36	B	57	ALA	0	-0.005	-0.008	14.535	0.034	0.034	0.000	0.000	0.000	0.000
37	B	58	GLU	-1	-0.823	-0.899	15.610	0.105	0.105	0.000	0.000	0.000	0.000
38	B	59	THR	0	-0.056	-0.040	16.456	0.018	0.018	0.000	0.000	0.000	0.000
39	B	60	ALA	0	-0.033	-0.009	11.877	0.023	0.023	0.000	0.000	0.000	0.000
40	B	61	GLY	0	-0.035	0.003	13.261	0.073	0.073	0.000	0.000	0.000	0.000
41	B	62	VAL	0	-0.058	-0.027	11.763	0.023	0.023	0.000	0.000	0.000	0.000
42	B	63	ASP	-1	-0.729	-0.852	15.121	0.058	0.058	0.000	0.000	0.000	0.000
43	B	64	GLN	0	0.007	-0.015	15.451	0.001	0.001	0.000	0.000	0.000	0.000
44	B	65	SER	0	-0.062	-0.045	16.061	-0.028	-0.028	0.000	0.000	0.000	0.000
45	B	66	LEU	0	0.036	0.013	12.165	-0.031	-0.031	0.000	0.000	0.000	0.000
46	B	67	VAL	0	0.009	0.004	11.490	-0.043	-0.043	0.000	0.000	0.000	0.000
47	B	68	HIS	0	-0.056	-0.047	12.039	-0.054	-0.054	0.000	0.000	0.000	0.000
48	B	69	HIS	0	-0.022	-0.005	9.954	-0.079	-0.079	0.000	0.000	0.000	0.000
49	B	70	PHE	0	-0.048	-0.024	7.276	-0.033	-0.033	0.000	0.000	0.000	0.000
50	B	71	TYR	0	0.007	0.004	5.787	-0.302	-0.302	0.000	0.000	0.000	0.000
51	B	72	GLY	0	0.047	0.048	10.864	-0.013	-0.013	0.000	0.000	0.000	0.000
52	B	73	THR	0	-0.021	-0.024	14.512	0.049	0.049	0.000	0.000	0.000	0.000
53	B	74	LYS	1	0.823	0.895	14.893	0.069	0.069	0.000	0.000	0.000	0.000
54	B	75	GLU	-1	-0.800	-0.908	16.116	-0.223	-0.223	0.000	0.000	0.000	0.000
55	B	76	ASN	0	-0.030	-0.021	10.455	-0.046	-0.046	0.000	0.000	0.000	0.000
56	B	77	LEU	0	-0.002	-0.005	10.232	-0.048	-0.048	0.000	0.000	0.000	0.000
57	B	78	PHE	0	-0.002	-0.001	12.239	0.007	0.007	0.000	0.000	0.000	0.000
58	B	79	LEU	0	-0.001	-0.002	13.599	-0.005	-0.005	0.000	0.000	0.000	0.000
59	B	80	GLN	0	-0.029	-0.017	6.917	-0.172	-0.172	0.000	0.000	0.000	0.000
60	B	81	ALA	0	-0.013	-0.008	9.915	-0.004	-0.004	0.000	0.000	0.000	0.000
61	B	82	LEU	0	0.035	0.013	11.749	0.021	0.021	0.000	0.000	0.000	0.000
62	B	83	GLU	-1	-0.840	-0.897	10.343	-0.265	-0.265	0.000	0.000	0.000	0.000
63	B	84	LEU	0	-0.002	-0.009	12.203	-0.051	-0.051	0.000	0.000	0.000	0.000
64	B	85	PRO	0	0.001	0.001	13.218	-0.005	-0.005	0.000	0.000	0.000	0.000
65	B	86	GLY	0	0.048	0.022	11.092	-0.005	-0.005	0.000	0.000	0.000	0.000
66	B	87	LYS	1	0.788	0.886	12.142	0.312	0.312	0.000	0.000	0.000	0.000
67	B	88	ILE	0	-0.001	0.001	14.371	0.028	0.028	0.000	0.000	0.000	0.000
68	B	89	GLU	-1	-0.768	-0.860	14.126	-0.428	-0.428	0.000	0.000	0.000	0.000
69	B	90	GLU	-1	-0.922	-0.943	12.583	-0.589	-0.589	0.000	0.000	0.000	0.000
70	B	91	ALA	0	-0.007	-0.004	15.477	0.046	0.046	0.000	0.000	0.000	0.000
71	B	92	ILE	0	-0.044	-0.025	18.392	0.035	0.035	0.000	0.000	0.000	0.000
72	B	93	THR	0	0.039	0.005	18.116	0.030	0.030	0.000	0.000	0.000	0.000
73	B	94	ALA	0	-0.020	-0.007	18.875	0.024	0.024	0.000	0.000	0.000	0.000
74	B	95	ALA	0	-0.053	-0.026	20.793	0.026	0.026	0.000	0.000	0.000	0.000
75	B	96	ALA	0	0.019	0.005	23.460	0.022	0.022	0.000	0.000	0.000	0.000
76	B	97	GLN	0	-0.020	0.006	21.305	-0.002	-0.002	0.000	0.000	0.000	0.000
77	B	98	GLY	0	-0.001	0.003	25.491	0.009	0.009	0.000	0.000	0.000	0.000
78	B	99	GLY	0	0.022	0.009	28.960	-0.001	-0.001	0.000	0.000	0.000	0.000
79	B	100	LEU	0	0.097	0.036	31.757	-0.005	-0.005	0.000	0.000	0.000	0.000
80	B	101	ASP	-1	-0.898	-0.939	33.467	-0.090	-0.090	0.000	0.000	0.000	0.000
81	B	102	GLY	0	-0.009	-0.010	33.625	-0.002	-0.002	0.000	0.000	0.000	0.000
82	B	103	ILE	0	-0.022	0.004	28.213	-0.003	-0.003	0.000	0.000	0.000	0.000
83	B	104	GLY	0	0.044	0.016	29.183	-0.009	-0.009	0.000	0.000	0.000	0.000
84	B	105	GLU	-1	-0.783	-0.872	30.060	-0.092	-0.092	0.000	0.000	0.000	0.000
85	B	106	ARG	1	0.767	0.891	27.003	0.136	0.136	0.000	0.000	0.000	0.000
86	B	107	VAL	0	0.043	0.023	25.156	-0.010	-0.010	0.000	0.000	0.000	0.000
87	B	108	VAL	0	0.006	0.006	25.181	-0.009	-0.009	0.000	0.000	0.000	0.000
88	B	109	ARG	1	0.771	0.849	26.558	0.095	0.095	0.000	0.000	0.000	0.000
89	B	110	ALA	0	0.015	0.025	21.682	0.000	0.000	0.000	0.000	0.000	0.000
90	B	111	HIS	0	-0.007	-0.010	21.935	-0.022	-0.022	0.000	0.000	0.000	0.000
91	B	112	LEU	0	-0.001	-0.008	22.701	-0.003	-0.003	0.000	0.000	0.000	0.000
92	B	113	SER	0	-0.025	-0.010	21.953	-0.002	-0.002	0.000	0.000	0.000	0.000
93	B	114	VAL	0	-0.013	-0.005	17.450	-0.002	-0.002	0.000	0.000	0.000	0.000
94	B	115	TRP	0	0.025	0.000	19.301	0.002	0.002	0.000	0.000	0.000	0.000
95	B	116	ASP	-1	-0.761	-0.806	21.839	-0.097	-0.097	0.000	0.000	0.000	0.000
96	B	117	ASP	-1	-0.770	-0.850	16.538	-0.195	-0.195	0.000	0.000	0.000	0.000
97	B	118	VAL	0	-0.033	-0.031	16.516	0.012	0.012	0.000	0.000	0.000	0.000
98	B	119	SER	0	-0.021	-0.050	19.127	0.020	0.020	0.000	0.000	0.000	0.000
99	B	120	SER	0	-0.041	-0.018	20.879	0.018	0.018	0.000	0.000	0.000	0.000
100	B	121	ARG	1	0.766	0.868	12.861	0.214	0.214	0.000	0.000	0.000	0.000
101	B	122	PRO	0	0.036	0.011	19.898	-0.007	-0.007	0.000	0.000	0.000	0.000
102	B	123	ALA	0	0.010	0.024	18.111	-0.002	-0.002	0.000	0.000	0.000	0.000
103	B	124	LEU	0	0.029	0.009	14.229	0.001	0.001	0.000	0.000	0.000	0.000
104	B	125	MET	0	0.063	0.047	18.192	-0.013	-0.013	0.000	0.000	0.000	0.000
105	B	126	THR	0	-0.035	-0.015	21.693	0.005	0.005	0.000	0.000	0.000	0.000
106	B	127	MET	0	-0.048	0.004	15.003	0.005	0.005	0.000	0.000	0.000	0.000
107	B	128	VAL	0	0.001	-0.006	19.571	-0.007	-0.007	0.000	0.000	0.000	0.000
108	B	129	ARG	1	0.857	0.909	21.739	0.058	0.058	0.000	0.000	0.000	0.000
109	B	130	SER	0	-0.035	-0.009	23.147	0.010	0.010	0.000	0.000	0.000	0.000
110	B	131	ALA	0	-0.079	-0.022	21.981	0.001	0.001	0.000	0.000	0.000	0.000
111	B	141	LEU	0	0.039	0.012	18.287	0.006	0.006	0.000	0.000	0.000	0.000
112	B	142	ARG	1	0.925	0.947	20.861	0.106	0.106	0.000	0.000	0.000	0.000
113	B	143	GLU	-1	-0.851	-0.928	23.625	-0.156	-0.156	0.000	0.000	0.000	0.000
114	B	144	THR	0	-0.015	-0.008	17.041	-0.002	-0.002	0.000	0.000	0.000	0.000
115	B	145	ALA	0	0.003	0.006	19.842	-0.021	-0.021	0.000	0.000	0.000	0.000
116	B	146	THR	0	0.026	0.006	20.912	-0.010	-0.010	0.000	0.000	0.000	0.000
117	B	147	GLY	0	0.028	0.016	21.925	0.003	0.003	0.000	0.000	0.000	0.000
118	B	148	ILE	0	-0.079	-0.032	16.203	-0.009	-0.009	0.000	0.000	0.000	0.000
119	B	149	LEU	0	-0.024	-0.005	19.579	-0.002	-0.002	0.000	0.000	0.000	0.000
120	B	150	ALA	0	0.005	-0.009	22.512	0.007	0.007	0.000	0.000	0.000	0.000
121	B	151	ARG	1	0.761	0.860	16.630	0.390	0.390	0.000	0.000	0.000	0.000
122	B	152	ALA	0	0.014	0.004	19.508	0.006	0.006	0.000	0.000	0.000	0.000
123	B	153	LEU	0	-0.009	-0.006	21.164	0.012	0.012	0.000	0.000	0.000	0.000
124	B	154	GLY	0	0.010	0.000	24.056	0.019	0.019	0.000	0.000	0.000	0.000
125	B	155	GLY	0	-0.031	-0.014	25.665	-0.006	-0.006	0.000	0.000	0.000	0.000
126	B	156	VAL	0	-0.037	-0.012	26.872	0.011	0.011	0.000	0.000	0.000	0.000
127	B	157	ILE	0	-0.007	0.009	29.614	0.011	0.011	0.000	0.000	0.000	0.000
128	B	158	THR	0	-0.022	-0.019	32.056	-0.002	-0.002	0.000	0.000	0.000	0.000
129	B	159	GLY	0	0.033	0.021	34.721	0.004	0.004	0.000	0.000	0.000	0.000
130	B	160	GLU	-1	-0.909	-0.961	37.628	-0.079	-0.079	0.000	0.000	0.000	0.000
131	B	161	ASP	-1	-0.837	-0.924	37.679	-0.092	-0.092	0.000	0.000	0.000	0.000
132	B	162	ALA	0	-0.020	0.006	33.403	-0.004	-0.004	0.000	0.000	0.000	0.000
133	B	163	MET	0	0.003	0.007	29.413	-0.005	-0.005	0.000	0.000	0.000	0.000
134	B	164	LEU	0	0.025	0.023	31.598	-0.007	-0.007	0.000	0.000	0.000	0.000
135	B	165	ARG	1	0.868	0.909	33.285	0.096	0.096	0.000	0.000	0.000	0.000
136	B	166	THR	0	-0.001	-0.010	27.662	-0.004	-0.004	0.000	0.000	0.000	0.000
137	B	167	SER	0	-0.060	-0.045	29.013	-0.006	-0.006	0.000	0.000	0.000	0.000
138	B	168	MET	0	-0.002	0.016	30.086	0.000	0.000	0.000	0.000	0.000	0.000
139	B	169	VAL	0	0.039	0.024	28.143	0.001	0.001	0.000	0.000	0.000	0.000
140	B	170	ALA	0	-0.003	-0.003	25.985	-0.003	-0.003	0.000	0.000	0.000	0.000
141	B	171	THR	0	-0.013	-0.023	27.166	-0.002	-0.002	0.000	0.000	0.000	0.000
142	B	172	GLN	0	-0.022	-0.014	29.762	-0.001	-0.001	0.000	0.000	0.000	0.000
143	B	173	LEU	0	0.036	0.034	25.237	0.006	0.006	0.000	0.000	0.000	0.000
144	B	174	VAL	0	0.010	0.004	24.201	0.000	0.000	0.000	0.000	0.000	0.000
145	B	175	GLY	0	0.004	0.000	26.562	0.005	0.005	0.000	0.000	0.000	0.000
146	B	176	LEU	0	-0.009	-0.002	28.275	0.006	0.006	0.000	0.000	0.000	0.000
147	B	177	ALA	0	0.006	0.008	24.607	0.006	0.006	0.000	0.000	0.000	0.000
148	B	178	MET	0	0.005	0.007	24.692	0.008	0.008	0.000	0.000	0.000	0.000
149	B	179	MET	0	0.000	-0.001	28.411	0.009	0.009	0.000	0.000	0.000	0.000
150	B	180	ARG	1	0.805	0.898	28.469	0.094	0.094	0.000	0.000	0.000	0.000
151	B	181	TYR	0	-0.013	-0.040	25.633	0.002	0.002	0.000	0.000	0.000	0.000
152	B	182	VAL	0	-0.067	-0.040	25.772	0.002	0.002	0.000	0.000	0.000	0.000
153	B	183	ALA	0	-0.023	-0.025	28.480	0.006	0.006	0.000	0.000	0.000	0.000
154	B	184	HIS	0	-0.043	-0.012	28.735	0.008	0.008	0.000	0.000	0.000	0.000
155	B	185	LEU	0	0.015	0.012	33.094	0.005	0.005	0.000	0.000	0.000	0.000
156	B	186	GLU	-1	-0.778	-0.844	35.849	-0.054	-0.054	0.000	0.000	0.000	0.000
157	B	187	PRO	0	-0.065	-0.039	37.908	0.000	0.000	0.000	0.000	0.000	0.000
158	B	188	LEU	0	-0.004	-0.018	32.505	-0.002	-0.002	0.000	0.000	0.000	0.000
159	B	189	ALA	0	-0.017	0.009	32.200	-0.006	-0.006	0.000	0.000	0.000	0.000
160	B	190	SER	0	-0.017	-0.054	32.463	-0.002	-0.002	0.000	0.000	0.000	0.000
161	B	191	ALA	0	-0.046	0.002	34.994	0.002	0.002	0.000	0.000	0.000	0.000
162	B	192	ASP	-1	-0.814	-0.892	33.055	-0.061	-0.061	0.000	0.000	0.000	0.000
163	B	193	THR	0	-0.024	-0.041	27.149	0.001	0.001	0.000	0.000	0.000	0.000
164	B	194	ASP	-1	-0.780	-0.856	30.499	-0.078	-0.078	0.000	0.000	0.000	0.000
165	B	195	THR	0	-0.004	-0.030	32.568	-0.001	-0.001	0.000	0.000	0.000	0.000
166	B	196	VAL	0	0.016	0.019	31.517	0.000	0.000	0.000	0.000	0.000	0.000
167	B	197	ALA	0	0.008	0.001	30.221	-0.002	-0.002	0.000	0.000	0.000	0.000
168	B	198	ARG	1	0.846	0.919	32.089	0.065	0.065	0.000	0.000	0.000	0.000
169	B	199	HIS	0	-0.048	-0.025	35.551	0.005	0.005	0.000	0.000	0.000	0.000
170	B	200	TYR	0	-0.012	-0.038	31.071	0.003	0.003	0.000	0.000	0.000	0.000
171	B	201	GLY	0	0.034	0.014	32.254	-0.004	-0.004	0.000	0.000	0.000	0.000
172	B	202	ARG	1	0.789	0.869	33.146	0.083	0.083	0.000	0.000	0.000	0.000
173	B	203	ALA	0	0.007	0.006	35.332	0.000	0.000	0.000	0.000	0.000	0.000
174	B	204	VAL	0	0.023	0.032	29.984	-0.001	-0.001	0.000	0.000	0.000	0.000
175	B	205	GLN	0	-0.015	-0.025	33.342	-0.005	-0.005	0.000	0.000	0.000	0.000
176	B	206	ALA	0	-0.007	0.006	35.056	0.001	0.001	0.000	0.000	0.000	0.000
177	B	207	ILE	0	0.028	0.013	34.144	0.002	0.002	0.000	0.000	0.000	0.000
178	B	208	VAL	0	-0.047	-0.013	32.132	-0.003	-0.003	0.000	0.000	0.000	0.000
179	B	209	THR	0	-0.072	-0.040	34.889	0.001	0.001	0.000	0.000	0.000	0.000
180	B	210	ASP	-1	-0.904	-0.926	38.145	-0.087	-0.087	0.000	0.000	0.000	0.000

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