FMO DATABASE

FMODB ID: MN6JZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1695166.281382
FMO2-HF: Nuclear repulsion	1626908.302621
FMO2-HF: Total energy	-68257.978761
FMO2-MP2: Total energy	-68455.418535

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.
-1.013	-3.606	19.129	-9.197	-7.34	-0.022

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 : 0.040 / q_NPA : 0.002

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	0.956	0.967	3.740	0.987	3.614	-0.039	-1.503	-1.085	0.006
4	B	25	ARG	1	0.978	1.011	6.458	1.002	1.002	0.000	0.000	0.000	0.000
5	B	26	PRO	0	0.087	0.031	6.573	-0.039	-0.039	0.000	0.000	0.000	0.000
6	B	27	GLY	0	-0.019	-0.017	7.884	0.035	0.035	0.000	0.000	0.000	0.000
7	B	28	GLU	-1	-0.827	-0.885	2.990	-1.747	-1.457	0.081	-0.125	-0.246	0.000
8	B	29	THR	0	0.026	0.000	1.799	-4.974	-4.769	11.968	-8.170	-4.003	-0.020
9	B	30	ARG	1	1.036	1.031	2.716	4.378	1.073	0.033	3.688	-0.416	-0.003
10	B	31	THR	0	-0.023	-0.013	5.768	-0.198	-0.198	0.000	0.000	0.000	0.000
11	B	32	ARG	1	0.835	0.928	2.132	0.583	-1.858	7.086	-3.038	-1.607	-0.005
12	B	33	GLU	-1	-0.854	-0.943	4.357	3.192	3.223	0.000	-0.049	0.017	0.000
13	B	34	ALA	0	-0.014	-0.002	6.437	-0.984	-0.984	0.000	0.000	0.000	0.000
14	B	35	ILE	0	-0.002	-0.007	8.023	-0.390	-0.390	0.000	0.000	0.000	0.000
15	B	36	LEU	0	-0.020	-0.006	5.419	-0.386	-0.386	0.000	0.000	0.000	0.000
16	B	37	THR	0	-0.037	-0.024	9.249	-0.415	-0.415	0.000	0.000	0.000	0.000
17	B	38	ALA	0	0.052	0.021	11.921	-0.227	-0.227	0.000	0.000	0.000	0.000
18	B	39	ALA	0	0.005	0.003	12.179	-0.165	-0.165	0.000	0.000	0.000	0.000
19	B	40	ARG	1	0.899	0.947	9.355	-1.520	-1.520	0.000	0.000	0.000	0.000
20	B	41	VAL	0	-0.018	0.005	15.258	-0.095	-0.095	0.000	0.000	0.000	0.000
21	B	42	CYS	0	-0.027	-0.011	17.244	-0.082	-0.082	0.000	0.000	0.000	0.000
22	B	43	PHE	0	-0.001	-0.023	14.517	-0.067	-0.067	0.000	0.000	0.000	0.000
23	B	44	ALA	0	-0.034	-0.014	18.973	-0.055	-0.055	0.000	0.000	0.000	0.000
24	B	45	GLU	-1	-0.851	-0.910	20.852	0.309	0.309	0.000	0.000	0.000	0.000
25	B	46	ARG	1	0.768	0.877	22.587	-0.315	-0.315	0.000	0.000	0.000	0.000
26	B	47	GLY	0	0.079	0.056	22.591	-0.028	-0.028	0.000	0.000	0.000	0.000
27	B	48	PHE	0	0.016	0.008	17.942	0.021	0.021	0.000	0.000	0.000	0.000
28	B	49	ASP	-1	-0.874	-0.950	21.505	0.185	0.185	0.000	0.000	0.000	0.000
29	B	50	ALA	0	-0.007	0.019	24.326	-0.005	-0.005	0.000	0.000	0.000	0.000
30	B	51	THR	0	-0.013	-0.002	18.654	0.015	0.015	0.000	0.000	0.000	0.000
31	B	52	SER	0	-0.009	-0.009	20.805	-0.002	-0.002	0.000	0.000	0.000	0.000
32	B	53	LEU	0	0.053	0.000	14.741	0.034	0.034	0.000	0.000	0.000	0.000
33	B	54	ARG	1	0.861	0.913	16.958	-0.198	-0.198	0.000	0.000	0.000	0.000
34	B	55	ARG	1	0.934	0.978	19.281	-0.290	-0.290	0.000	0.000	0.000	0.000
35	B	56	ILE	0	0.032	0.017	13.525	0.024	0.024	0.000	0.000	0.000	0.000
36	B	57	ALA	0	-0.048	-0.016	14.803	0.083	0.083	0.000	0.000	0.000	0.000
37	B	58	GLU	-1	-0.820	-0.902	15.865	0.345	0.345	0.000	0.000	0.000	0.000
38	B	59	THR	0	-0.048	-0.028	16.743	-0.009	-0.009	0.000	0.000	0.000	0.000
39	B	60	ALA	0	-0.032	-0.017	12.089	0.041	0.041	0.000	0.000	0.000	0.000
40	B	61	GLY	0	-0.017	0.018	13.390	0.067	0.067	0.000	0.000	0.000	0.000
41	B	62	VAL	0	-0.066	-0.033	11.177	-0.019	-0.019	0.000	0.000	0.000	0.000
42	B	63	ASP	-1	-0.772	-0.878	14.629	0.244	0.244	0.000	0.000	0.000	0.000
43	B	64	GLN	0	0.029	-0.015	15.187	0.023	0.023	0.000	0.000	0.000	0.000
44	B	65	SER	0	-0.061	-0.032	15.595	-0.002	-0.002	0.000	0.000	0.000	0.000
45	B	66	LEU	0	0.036	0.019	11.267	-0.014	-0.014	0.000	0.000	0.000	0.000
46	B	67	VAL	0	0.005	-0.003	11.111	0.018	0.018	0.000	0.000	0.000	0.000
47	B	68	HIS	0	-0.044	-0.039	11.606	-0.001	-0.001	0.000	0.000	0.000	0.000
48	B	69	HIS	0	-0.041	-0.009	9.284	-0.180	-0.180	0.000	0.000	0.000	0.000
49	B	70	PHE	0	-0.060	-0.032	6.764	-0.040	-0.040	0.000	0.000	0.000	0.000
50	B	71	TYR	0	0.014	-0.001	5.505	0.052	0.052	0.000	0.000	0.000	0.000
51	B	72	GLY	0	0.071	0.069	10.167	-0.066	-0.066	0.000	0.000	0.000	0.000
52	B	73	THR	0	-0.003	-0.012	13.672	0.032	0.032	0.000	0.000	0.000	0.000
53	B	74	LYS	1	0.904	0.943	14.128	-0.204	-0.204	0.000	0.000	0.000	0.000
54	B	75	GLU	-1	-0.825	-0.929	15.488	0.234	0.234	0.000	0.000	0.000	0.000
55	B	76	ASN	0	-0.051	-0.028	10.298	0.008	0.008	0.000	0.000	0.000	0.000
56	B	77	LEU	0	-0.015	-0.018	10.050	0.044	0.044	0.000	0.000	0.000	0.000
57	B	78	PHE	0	-0.016	-0.004	11.828	0.132	0.132	0.000	0.000	0.000	0.000
58	B	79	LEU	0	0.010	0.005	13.718	0.048	0.048	0.000	0.000	0.000	0.000
59	B	80	GLN	0	-0.013	-0.008	6.982	0.104	0.104	0.000	0.000	0.000	0.000
60	B	81	ALA	0	-0.018	-0.006	10.195	0.174	0.174	0.000	0.000	0.000	0.000
61	B	82	LEU	0	0.026	0.011	11.559	0.018	0.018	0.000	0.000	0.000	0.000
62	B	83	GLU	-1	-0.847	-0.906	10.747	0.742	0.742	0.000	0.000	0.000	0.000
63	B	84	LEU	0	0.020	-0.011	12.685	-0.093	-0.093	0.000	0.000	0.000	0.000
64	B	85	PRO	0	-0.010	0.013	14.255	-0.054	-0.054	0.000	0.000	0.000	0.000
65	B	86	GLY	0	0.047	0.019	11.475	-0.060	-0.060	0.000	0.000	0.000	0.000
66	B	87	LYS	1	0.771	0.866	12.450	-0.478	-0.478	0.000	0.000	0.000	0.000
67	B	88	ILE	0	-0.005	-0.001	14.461	-0.036	-0.036	0.000	0.000	0.000	0.000
68	B	89	GLU	-1	-0.779	-0.853	14.688	-0.219	-0.219	0.000	0.000	0.000	0.000
69	B	90	GLU	-1	-0.917	-0.943	12.523	-0.419	-0.419	0.000	0.000	0.000	0.000
70	B	91	ALA	0	-0.029	-0.009	15.510	-0.004	-0.004	0.000	0.000	0.000	0.000
71	B	92	ILE	0	-0.041	-0.035	18.572	-0.001	-0.001	0.000	0.000	0.000	0.000
72	B	93	THR	0	0.031	-0.001	18.023	-0.003	-0.003	0.000	0.000	0.000	0.000
73	B	94	ALA	0	-0.005	0.006	18.863	-0.003	-0.003	0.000	0.000	0.000	0.000
74	B	95	ALA	0	-0.043	-0.017	20.759	0.008	0.008	0.000	0.000	0.000	0.000
75	B	96	ALA	0	-0.010	-0.009	23.391	0.010	0.010	0.000	0.000	0.000	0.000
76	B	97	GLN	0	-0.006	0.016	21.558	-0.013	-0.013	0.000	0.000	0.000	0.000
77	B	98	GLY	0	-0.005	-0.005	25.685	0.013	0.013	0.000	0.000	0.000	0.000
78	B	99	GLY	0	0.016	0.005	28.998	-0.001	-0.001	0.000	0.000	0.000	0.000
79	B	100	LEU	0	0.094	0.031	31.888	0.003	0.003	0.000	0.000	0.000	0.000
80	B	101	ASP	-1	-0.896	-0.933	33.662	-0.046	-0.046	0.000	0.000	0.000	0.000
81	B	102	GLY	0	-0.019	-0.016	33.759	-0.001	-0.001	0.000	0.000	0.000	0.000
82	B	103	ILE	0	-0.031	-0.005	28.443	0.003	0.003	0.000	0.000	0.000	0.000
83	B	104	GLY	0	0.065	0.025	29.653	0.001	0.001	0.000	0.000	0.000	0.000
84	B	105	GLU	-1	-0.786	-0.884	30.275	-0.002	-0.002	0.000	0.000	0.000	0.000
85	B	106	ARG	1	0.803	0.910	27.024	0.078	0.078	0.000	0.000	0.000	0.000
86	B	107	VAL	0	0.044	0.030	25.569	0.004	0.004	0.000	0.000	0.000	0.000
87	B	108	VAL	0	0.008	0.005	25.617	0.009	0.009	0.000	0.000	0.000	0.000
88	B	109	ARG	1	0.757	0.839	26.732	0.006	0.006	0.000	0.000	0.000	0.000
89	B	110	ALA	0	0.024	0.021	21.955	0.013	0.013	0.000	0.000	0.000	0.000
90	B	111	HIS	0	-0.007	-0.002	21.879	0.010	0.010	0.000	0.000	0.000	0.000
91	B	112	LEU	0	0.001	-0.018	22.909	0.020	0.020	0.000	0.000	0.000	0.000
92	B	113	SER	0	-0.032	0.003	21.828	0.014	0.014	0.000	0.000	0.000	0.000
93	B	114	VAL	0	0.011	0.009	17.676	0.027	0.027	0.000	0.000	0.000	0.000
94	B	115	TRP	0	0.010	0.002	19.486	0.052	0.052	0.000	0.000	0.000	0.000
95	B	116	ASP	-1	-0.772	-0.833	21.995	0.120	0.120	0.000	0.000	0.000	0.000
96	B	117	ASP	-1	-0.754	-0.854	16.409	0.340	0.340	0.000	0.000	0.000	0.000
97	B	118	VAL	0	-0.033	-0.040	16.677	0.040	0.040	0.000	0.000	0.000	0.000
98	B	119	SER	0	-0.027	-0.035	19.192	0.025	0.025	0.000	0.000	0.000	0.000
99	B	120	SER	0	-0.036	-0.009	20.838	-0.008	-0.008	0.000	0.000	0.000	0.000
100	B	121	ARG	1	0.764	0.868	13.347	-0.468	-0.468	0.000	0.000	0.000	0.000
101	B	122	PRO	0	0.041	0.026	20.524	0.008	0.008	0.000	0.000	0.000	0.000
102	B	123	ALA	0	0.034	0.029	18.423	-0.014	-0.014	0.000	0.000	0.000	0.000
103	B	124	LEU	0	0.009	0.006	14.689	-0.010	-0.010	0.000	0.000	0.000	0.000
104	B	125	MET	0	0.084	0.045	18.679	-0.023	-0.023	0.000	0.000	0.000	0.000
105	B	126	THR	0	-0.080	-0.034	22.128	-0.042	-0.042	0.000	0.000	0.000	0.000
106	B	127	MET	0	-0.027	0.003	15.211	-0.001	-0.001	0.000	0.000	0.000	0.000
107	B	128	VAL	0	-0.005	-0.004	20.436	-0.024	-0.024	0.000	0.000	0.000	0.000
108	B	129	ARG	1	0.851	0.911	22.398	-0.240	-0.240	0.000	0.000	0.000	0.000
109	B	130	SER	0	-0.044	-0.017	23.580	-0.017	-0.017	0.000	0.000	0.000	0.000
110	B	131	ALA	0	-0.051	-0.009	22.064	-0.024	-0.024	0.000	0.000	0.000	0.000
111	B	141	LEU	0	0.049	0.011	18.877	0.000	0.000	0.000	0.000	0.000	0.000
112	B	142	ARG	1	0.916	0.930	21.248	-0.102	-0.102	0.000	0.000	0.000	0.000
113	B	143	GLU	-1	-0.870	-0.924	23.832	0.016	0.016	0.000	0.000	0.000	0.000
114	B	144	THR	0	-0.029	-0.016	17.324	-0.015	-0.015	0.000	0.000	0.000	0.000
115	B	145	ALA	0	0.003	0.000	20.539	-0.024	-0.024	0.000	0.000	0.000	0.000
116	B	146	THR	0	0.060	0.030	21.485	-0.018	-0.018	0.000	0.000	0.000	0.000
117	B	147	GLY	0	0.030	0.026	22.388	-0.014	-0.014	0.000	0.000	0.000	0.000
118	B	148	ILE	0	-0.086	-0.045	16.652	-0.018	-0.018	0.000	0.000	0.000	0.000
119	B	149	LEU	0	-0.018	-0.009	20.217	-0.019	-0.019	0.000	0.000	0.000	0.000
120	B	150	ALA	0	0.014	0.003	22.929	-0.009	-0.009	0.000	0.000	0.000	0.000
121	B	151	ARG	1	0.760	0.846	17.079	0.174	0.174	0.000	0.000	0.000	0.000
122	B	152	ALA	0	0.006	0.002	20.098	-0.013	-0.013	0.000	0.000	0.000	0.000
123	B	153	LEU	0	-0.023	-0.009	21.617	-0.003	-0.003	0.000	0.000	0.000	0.000
124	B	154	GLY	0	0.040	0.022	24.465	0.009	0.009	0.000	0.000	0.000	0.000
125	B	155	GLY	0	-0.050	-0.030	26.127	-0.010	-0.010	0.000	0.000	0.000	0.000
126	B	156	VAL	0	-0.017	0.003	27.028	0.005	0.005	0.000	0.000	0.000	0.000
127	B	157	ILE	0	-0.042	-0.001	29.764	0.007	0.007	0.000	0.000	0.000	0.000
128	B	158	THR	0	-0.001	-0.007	32.461	-0.004	-0.004	0.000	0.000	0.000	0.000
129	B	159	GLY	0	0.019	0.011	35.008	0.006	0.006	0.000	0.000	0.000	0.000
130	B	160	GLU	-1	-0.923	-0.967	37.852	-0.040	-0.040	0.000	0.000	0.000	0.000
131	B	161	ASP	-1	-0.843	-0.922	38.092	-0.036	-0.036	0.000	0.000	0.000	0.000
132	B	162	ALA	0	0.006	0.012	33.622	0.002	0.002	0.000	0.000	0.000	0.000
133	B	163	MET	0	0.007	0.002	29.816	0.000	0.000	0.000	0.000	0.000	0.000
134	B	164	LEU	0	0.031	0.018	32.359	0.003	0.003	0.000	0.000	0.000	0.000
135	B	165	ARG	1	0.878	0.925	34.056	0.050	0.050	0.000	0.000	0.000	0.000
136	B	166	THR	0	0.002	-0.010	28.167	0.002	0.002	0.000	0.000	0.000	0.000
137	B	167	SER	0	-0.053	-0.035	29.519	0.005	0.005	0.000	0.000	0.000	0.000
138	B	168	MET	0	-0.013	0.014	30.691	0.009	0.009	0.000	0.000	0.000	0.000
139	B	169	VAL	0	0.040	0.021	28.468	0.008	0.008	0.000	0.000	0.000	0.000
140	B	170	ALA	0	-0.005	-0.004	26.707	0.008	0.008	0.000	0.000	0.000	0.000
141	B	171	THR	0	-0.007	-0.022	28.020	0.013	0.013	0.000	0.000	0.000	0.000
142	B	172	GLN	0	-0.005	0.003	30.564	0.006	0.006	0.000	0.000	0.000	0.000
143	B	173	LEU	0	0.035	0.043	25.507	0.009	0.009	0.000	0.000	0.000	0.000
144	B	174	VAL	0	0.007	-0.001	25.106	0.015	0.015	0.000	0.000	0.000	0.000
145	B	175	GLY	0	-0.004	-0.001	27.393	0.012	0.012	0.000	0.000	0.000	0.000
146	B	176	LEU	0	-0.002	-0.002	28.821	0.006	0.006	0.000	0.000	0.000	0.000
147	B	177	ALA	0	0.001	0.000	25.246	0.007	0.007	0.000	0.000	0.000	0.000
148	B	178	MET	0	0.009	0.014	25.264	0.015	0.015	0.000	0.000	0.000	0.000
149	B	179	MET	0	0.000	0.001	29.097	0.008	0.008	0.000	0.000	0.000	0.000
150	B	180	ARG	1	0.809	0.912	28.688	-0.075	-0.075	0.000	0.000	0.000	0.000
151	B	181	TYR	0	-0.015	-0.049	26.169	0.000	0.000	0.000	0.000	0.000	0.000
152	B	182	VAL	0	-0.054	-0.030	26.404	0.016	0.016	0.000	0.000	0.000	0.000
153	B	183	ALA	0	-0.035	-0.028	29.070	0.002	0.002	0.000	0.000	0.000	0.000
154	B	184	HIS	0	-0.031	-0.007	29.342	-0.008	-0.008	0.000	0.000	0.000	0.000
155	B	185	LEU	0	0.014	0.012	33.516	-0.004	-0.004	0.000	0.000	0.000	0.000
156	B	186	GLU	-1	-0.796	-0.835	36.057	0.072	0.072	0.000	0.000	0.000	0.000
157	B	187	PRO	0	-0.045	-0.046	38.598	-0.004	-0.004	0.000	0.000	0.000	0.000
158	B	188	LEU	0	-0.019	-0.034	32.892	0.000	0.000	0.000	0.000	0.000	0.000
159	B	189	ALA	0	-0.012	-0.008	32.699	0.001	0.001	0.000	0.000	0.000	0.000
160	B	190	SER	0	-0.034	-0.044	32.743	0.007	0.007	0.000	0.000	0.000	0.000
161	B	191	ALA	0	-0.043	0.007	35.186	-0.003	-0.003	0.000	0.000	0.000	0.000
162	B	192	ASP	-1	-0.860	-0.927	33.316	0.059	0.059	0.000	0.000	0.000	0.000
163	B	193	THR	0	-0.004	-0.035	27.529	-0.006	-0.006	0.000	0.000	0.000	0.000
164	B	194	ASP	-1	-0.788	-0.860	30.889	0.010	0.010	0.000	0.000	0.000	0.000
165	B	195	THR	0	0.016	0.000	32.950	-0.008	-0.008	0.000	0.000	0.000	0.000
166	B	196	VAL	0	0.031	0.036	31.687	-0.005	-0.005	0.000	0.000	0.000	0.000
167	B	197	ALA	0	0.029	0.009	30.257	-0.005	-0.005	0.000	0.000	0.000	0.000
168	B	198	ARG	1	0.840	0.928	32.138	-0.021	-0.021	0.000	0.000	0.000	0.000
169	B	199	HIS	0	-0.039	-0.040	35.451	-0.006	-0.006	0.000	0.000	0.000	0.000
170	B	200	TYR	0	-0.033	-0.042	31.475	-0.003	-0.003	0.000	0.000	0.000	0.000
171	B	201	GLY	0	0.028	0.010	32.760	-0.004	-0.004	0.000	0.000	0.000	0.000
172	B	202	ARG	1	0.811	0.888	33.720	0.004	0.004	0.000	0.000	0.000	0.000
173	B	203	ALA	0	0.023	0.018	35.476	-0.003	-0.003	0.000	0.000	0.000	0.000
174	B	204	VAL	0	0.011	0.019	30.372	-0.003	-0.003	0.000	0.000	0.000	0.000
175	B	205	GLN	0	-0.037	-0.047	33.777	-0.005	-0.005	0.000	0.000	0.000	0.000
176	B	206	ALA	0	0.007	0.017	35.512	-0.004	-0.004	0.000	0.000	0.000	0.000
177	B	207	ILE	0	0.009	0.020	34.560	-0.001	-0.001	0.000	0.000	0.000	0.000
178	B	208	VAL	0	-0.031	-0.025	32.145	-0.005	-0.005	0.000	0.000	0.000	0.000
179	B	209	THR	0	-0.058	-0.042	35.072	-0.003	-0.003	0.000	0.000	0.000	0.000
180	B	210	ASP	-1	-0.935	-0.940	38.533	-0.035	-0.035	0.000	0.000	0.000	0.000

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