FMO DATABASE

FMODB ID: NN4NQ

Calculation Name: 2BM7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2BM7

Chain ID: A

ChEMBL ID:

UniProt ID: I6YBX3

Base Structure: X-ray

Registration Date: 2023-09-24

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	178
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1818729.350106
FMO2-HF: Nuclear repulsion	1748477.808684
FMO2-HF: Total energy	-70251.541422
FMO2-MP2: Total energy	-70451.781971

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(A:3:GLN)

Summations of interaction energy for fragment #1(A:3:GLN)

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.
-3.399	2.687	5.353	-4.206	-7.233	-0.014

Interaction energy analysis for fragmet #1(A:3:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.045 / q_NPA : -0.037

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	A	5	VAL	0	0.034	-0.017	2.995	0.588	2.612	0.033	-0.649	-1.408	0.002
4	A	6	ASP	-1	-0.862	-0.910	5.664	0.746	0.746	0.000	0.000	0.000	0.000
5	A	7	CYS	0	-0.046	0.006	7.406	-0.267	-0.267	0.000	0.000	0.000	0.000
6	A	8	GLU	-1	-0.889	-0.952	10.284	0.771	0.771	0.000	0.000	0.000	0.000
7	A	9	PHE	0	-0.035	-0.027	7.875	-0.061	-0.061	0.000	0.000	0.000	0.000
8	A	10	THR	0	-0.014	-0.023	13.460	0.025	0.025	0.000	0.000	0.000	0.000
9	A	11	GLY	0	0.021	0.020	17.079	-0.032	-0.032	0.000	0.000	0.000	0.000
10	A	12	ARG	1	0.897	0.954	11.755	-0.709	-0.709	0.000	0.000	0.000	0.000
11	A	13	ASP	-1	-0.867	-0.948	16.456	0.433	0.433	0.000	0.000	0.000	0.000
12	A	14	PHE	0	-0.054	-0.024	10.497	0.044	0.044	0.000	0.000	0.000	0.000
13	A	15	ARG	1	0.926	0.958	15.154	-0.308	-0.308	0.000	0.000	0.000	0.000
14	A	16	ASP	-1	-0.981	-1.000	17.774	0.292	0.292	0.000	0.000	0.000	0.000
15	A	17	GLU	-1	-0.923	-0.940	12.369	0.779	0.779	0.000	0.000	0.000	0.000
16	A	18	ASP	-1	-0.862	-0.956	12.076	0.385	0.385	0.000	0.000	0.000	0.000
17	A	19	LEU	0	-0.031	-0.016	8.004	0.164	0.164	0.000	0.000	0.000	0.000
18	A	20	SER	0	0.023	0.001	8.747	0.140	0.140	0.000	0.000	0.000	0.000
19	A	21	ARG	1	0.896	0.944	7.653	0.816	0.816	0.000	0.000	0.000	0.000
20	A	22	LEU	0	0.014	0.037	3.307	-0.835	-0.433	0.023	-0.093	-0.332	0.000
21	A	23	HIS	0	-0.068	-0.037	2.066	-3.900	-2.393	3.054	-1.400	-3.161	0.005
22	A	24	THR	0	-0.004	0.012	2.387	-2.253	-0.261	2.244	-2.058	-2.178	-0.021
23	A	25	GLU	-1	-0.933	-0.981	4.879	3.230	3.391	-0.001	-0.006	-0.154	0.000
24	A	26	ARG	1	0.846	0.916	6.558	-2.109	-2.109	0.000	0.000	0.000	0.000
25	A	27	ALA	0	-0.016	0.017	7.111	-0.210	-0.210	0.000	0.000	0.000	0.000
26	A	28	MET	0	-0.009	-0.018	9.239	-0.042	-0.042	0.000	0.000	0.000	0.000
27	A	29	PHE	0	-0.005	-0.013	7.575	-0.028	-0.028	0.000	0.000	0.000	0.000
28	A	30	SER	0	0.010	-0.017	13.526	-0.014	-0.014	0.000	0.000	0.000	0.000
29	A	31	GLU	-1	-0.916	-0.959	17.285	0.370	0.370	0.000	0.000	0.000	0.000
30	A	32	CYS	0	-0.071	-0.027	14.904	0.004	0.004	0.000	0.000	0.000	0.000
31	A	33	ASP	-1	-0.749	-0.879	16.848	0.400	0.400	0.000	0.000	0.000	0.000
32	A	34	PHE	0	0.003	-0.015	11.070	0.043	0.043	0.000	0.000	0.000	0.000
33	A	35	SER	0	0.015	-0.008	16.128	-0.013	-0.013	0.000	0.000	0.000	0.000
34	A	36	GLY	0	-0.019	0.008	19.001	0.001	0.001	0.000	0.000	0.000	0.000
35	A	37	VAL	0	-0.029	0.019	12.719	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	38	ASN	0	-0.075	-0.036	14.683	-0.019	-0.019	0.000	0.000	0.000	0.000
37	A	39	LEU	0	0.013	-0.010	9.537	0.104	0.104	0.000	0.000	0.000	0.000
38	A	40	ALA	0	0.025	0.019	12.119	0.036	0.036	0.000	0.000	0.000	0.000
39	A	41	GLU	-1	-0.941	-0.978	10.647	0.028	0.028	0.000	0.000	0.000	0.000
40	A	42	SER	0	-0.092	-0.030	8.246	0.034	0.034	0.000	0.000	0.000	0.000
41	A	43	GLN	0	-0.010	-0.016	6.679	-0.155	-0.155	0.000	0.000	0.000	0.000
42	A	44	HIS	1	0.844	0.895	6.855	-1.097	-1.097	0.000	0.000	0.000	0.000
43	A	45	ARG	1	0.977	0.997	7.821	-1.634	-1.634	0.000	0.000	0.000	0.000
44	A	46	GLY	0	0.070	0.014	9.208	0.273	0.273	0.000	0.000	0.000	0.000
45	A	47	SER	0	-0.020	-0.023	9.367	0.132	0.132	0.000	0.000	0.000	0.000
46	A	48	ALA	0	-0.022	-0.024	11.767	-0.183	-0.183	0.000	0.000	0.000	0.000
47	A	49	PHE	0	0.021	0.020	10.014	0.064	0.064	0.000	0.000	0.000	0.000
48	A	50	ARG	1	0.936	0.973	15.221	-0.665	-0.665	0.000	0.000	0.000	0.000
49	A	51	ASN	0	0.019	0.002	18.473	-0.022	-0.022	0.000	0.000	0.000	0.000
50	A	52	CYS	0	-0.053	0.024	16.231	0.016	0.016	0.000	0.000	0.000	0.000
51	A	53	THR	0	0.031	0.020	18.662	-0.028	-0.028	0.000	0.000	0.000	0.000
52	A	54	PHE	0	-0.027	-0.016	14.407	0.054	0.054	0.000	0.000	0.000	0.000
53	A	55	GLU	-1	-0.887	-0.960	19.542	0.246	0.246	0.000	0.000	0.000	0.000
54	A	56	ARG	1	0.921	0.944	21.311	-0.254	-0.254	0.000	0.000	0.000	0.000
55	A	57	THR	0	0.028	-0.003	15.663	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	58	THR	0	-0.081	-0.039	16.885	-0.065	-0.065	0.000	0.000	0.000	0.000
57	A	59	LEU	0	0.087	0.047	13.622	0.051	0.051	0.000	0.000	0.000	0.000
58	A	60	TRP	0	-0.039	0.043	15.844	0.009	0.009	0.000	0.000	0.000	0.000
59	A	61	HIS	0	0.017	-0.016	15.418	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	62	SER	0	-0.030	-0.048	12.500	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	63	THR	0	-0.043	-0.036	11.230	-0.143	-0.143	0.000	0.000	0.000	0.000
62	A	64	PHE	0	-0.022	-0.002	11.221	0.277	0.277	0.000	0.000	0.000	0.000
63	A	65	ALA	0	0.032	0.013	11.784	-0.156	-0.156	0.000	0.000	0.000	0.000
64	A	66	GLN	0	0.021	0.017	12.738	0.288	0.288	0.000	0.000	0.000	0.000
65	A	67	CYS	0	-0.086	0.014	12.413	0.204	0.204	0.000	0.000	0.000	0.000
66	A	68	SER	0	-0.007	-0.003	14.962	-0.137	-0.137	0.000	0.000	0.000	0.000
67	A	69	MET	0	0.013	0.008	14.866	0.075	0.075	0.000	0.000	0.000	0.000
68	A	70	LEU	0	-0.026	-0.010	18.671	-0.047	-0.047	0.000	0.000	0.000	0.000
69	A	71	GLY	0	0.048	0.016	21.033	0.020	0.020	0.000	0.000	0.000	0.000
70	A	72	SER	0	-0.034	-0.005	18.424	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	73	VAL	0	-0.016	-0.010	20.978	-0.031	-0.031	0.000	0.000	0.000	0.000
72	A	74	PHE	0	-0.009	-0.008	17.766	0.013	0.013	0.000	0.000	0.000	0.000
73	A	75	VAL	0	0.047	0.033	22.739	-0.033	-0.033	0.000	0.000	0.000	0.000
74	A	76	ALA	0	-0.009	0.007	24.146	0.006	0.006	0.000	0.000	0.000	0.000
75	A	77	CYS	0	0.010	0.047	20.586	0.020	0.020	0.000	0.000	0.000	0.000
76	A	78	ARG	1	0.863	0.924	20.049	-0.251	-0.251	0.000	0.000	0.000	0.000
77	A	79	LEU	0	0.010	0.000	18.844	0.033	0.033	0.000	0.000	0.000	0.000
78	A	80	ARG	1	0.837	0.912	20.684	-0.172	-0.172	0.000	0.000	0.000	0.000
79	A	81	PRO	0	0.007	-0.016	19.492	-0.019	-0.019	0.000	0.000	0.000	0.000
80	A	82	LEU	0	0.002	0.008	16.096	0.024	0.024	0.000	0.000	0.000	0.000
81	A	83	THR	0	-0.002	-0.001	15.860	-0.055	-0.055	0.000	0.000	0.000	0.000
82	A	84	LEU	0	-0.019	-0.004	16.062	0.091	0.091	0.000	0.000	0.000	0.000
83	A	85	ASP	-1	-0.890	-0.949	15.915	0.427	0.427	0.000	0.000	0.000	0.000
84	A	86	ASP	-1	-0.870	-0.940	16.862	0.581	0.581	0.000	0.000	0.000	0.000
85	A	87	VAL	0	-0.012	-0.008	16.506	0.080	0.080	0.000	0.000	0.000	0.000
86	A	88	ASP	-1	-0.852	-0.937	18.837	0.359	0.359	0.000	0.000	0.000	0.000
87	A	89	PHE	0	0.006	-0.022	19.506	0.037	0.037	0.000	0.000	0.000	0.000
88	A	90	THR	0	0.000	-0.013	22.887	-0.041	-0.041	0.000	0.000	0.000	0.000
89	A	91	LEU	0	-0.027	-0.027	24.245	0.029	0.029	0.000	0.000	0.000	0.000
90	A	92	ALA	0	-0.006	0.039	22.719	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	93	VAL	0	0.003	-0.019	24.320	-0.035	-0.035	0.000	0.000	0.000	0.000
92	A	94	LEU	0	0.034	0.016	22.495	0.015	0.015	0.000	0.000	0.000	0.000
93	A	95	GLY	0	-0.006	0.011	26.122	-0.014	-0.014	0.000	0.000	0.000	0.000
94	A	96	GLY	0	0.005	-0.003	28.480	0.009	0.009	0.000	0.000	0.000	0.000
95	A	97	ASN	0	-0.094	-0.054	24.360	0.010	0.010	0.000	0.000	0.000	0.000
96	A	98	ASP	-1	-0.782	-0.903	26.337	0.160	0.160	0.000	0.000	0.000	0.000
97	A	99	LEU	0	0.027	-0.002	23.927	0.015	0.015	0.000	0.000	0.000	0.000
98	A	100	ARG	1	0.856	0.925	26.127	-0.145	-0.145	0.000	0.000	0.000	0.000
99	A	101	GLY	0	-0.018	0.008	26.882	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	102	LEU	0	-0.038	0.000	21.939	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	103	ASN	0	0.012	0.008	23.018	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	104	LEU	0	0.025	-0.007	22.738	0.029	0.029	0.000	0.000	0.000	0.000
103	A	105	THR	0	0.003	-0.029	24.379	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	106	GLY	0	-0.032	0.002	23.715	0.025	0.025	0.000	0.000	0.000	0.000
105	A	107	CYS	0	-0.041	0.010	22.083	0.041	0.041	0.000	0.000	0.000	0.000
106	A	108	ARG	1	0.896	0.951	21.197	-0.457	-0.457	0.000	0.000	0.000	0.000
107	A	109	LEU	0	-0.030	-0.009	24.924	0.025	0.025	0.000	0.000	0.000	0.000
108	A	110	ARG	1	0.941	0.947	27.450	-0.263	-0.263	0.000	0.000	0.000	0.000
109	A	111	GLU	-1	-0.900	-0.958	28.651	0.236	0.236	0.000	0.000	0.000	0.000
110	A	112	THR	0	-0.041	-0.005	26.247	0.004	0.004	0.000	0.000	0.000	0.000
111	A	113	SER	0	-0.055	-0.021	28.392	-0.026	-0.026	0.000	0.000	0.000	0.000
112	A	114	LEU	0	0.011	-0.020	28.001	0.012	0.012	0.000	0.000	0.000	0.000
113	A	115	VAL	0	0.011	-0.002	30.857	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	116	ASP	-1	-0.876	-0.942	32.333	0.157	0.157	0.000	0.000	0.000	0.000
115	A	117	THR	0	-0.070	-0.024	28.416	0.000	0.000	0.000	0.000	0.000	0.000
116	A	118	ASP	-1	-0.824	-0.917	30.162	0.135	0.135	0.000	0.000	0.000	0.000
117	A	119	LEU	0	0.034	-0.003	28.518	0.013	0.013	0.000	0.000	0.000	0.000
118	A	120	ARG	1	0.880	0.938	30.821	-0.124	-0.124	0.000	0.000	0.000	0.000
119	A	121	LYS	1	0.905	0.945	31.339	-0.088	-0.088	0.000	0.000	0.000	0.000
120	A	122	CYS	0	-0.061	0.019	27.403	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	123	VAL	0	-0.021	0.001	27.301	-0.015	-0.015	0.000	0.000	0.000	0.000
122	A	124	LEU	0	0.035	0.013	27.471	0.020	0.020	0.000	0.000	0.000	0.000
123	A	125	ARG	1	0.913	0.956	29.462	-0.140	-0.140	0.000	0.000	0.000	0.000
124	A	126	GLY	0	0.023	0.005	28.672	0.016	0.016	0.000	0.000	0.000	0.000
125	A	127	ALA	0	-0.030	0.011	27.628	0.012	0.012	0.000	0.000	0.000	0.000
126	A	128	ASP	-1	-0.791	-0.856	28.376	0.210	0.210	0.000	0.000	0.000	0.000
127	A	129	LEU	0	-0.001	-0.005	29.531	0.016	0.016	0.000	0.000	0.000	0.000
128	A	130	SER	0	-0.069	-0.058	31.939	-0.013	-0.013	0.000	0.000	0.000	0.000
129	A	131	GLY	0	0.039	-0.001	32.948	0.013	0.013	0.000	0.000	0.000	0.000
130	A	132	ALA	0	-0.024	0.018	31.687	0.007	0.007	0.000	0.000	0.000	0.000
131	A	133	ARG	1	0.916	0.952	32.603	-0.203	-0.203	0.000	0.000	0.000	0.000
132	A	134	THR	0	0.042	-0.002	33.404	0.009	0.009	0.000	0.000	0.000	0.000
133	A	135	THR	0	0.012	0.007	35.610	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	136	GLY	0	0.060	0.042	36.371	0.006	0.006	0.000	0.000	0.000	0.000
135	A	137	ALA	0	-0.036	0.004	34.049	0.001	0.001	0.000	0.000	0.000	0.000
136	A	138	ARG	1	0.915	0.955	34.114	-0.134	-0.134	0.000	0.000	0.000	0.000
137	A	139	LEU	0	0.053	0.015	32.752	0.008	0.008	0.000	0.000	0.000	0.000
138	A	140	ASP	-1	-0.864	-0.912	35.474	0.111	0.111	0.000	0.000	0.000	0.000
139	A	141	ASP	-1	-0.904	-0.958	35.942	0.098	0.098	0.000	0.000	0.000	0.000
140	A	142	ALA	0	-0.049	-0.014	32.913	0.002	0.002	0.000	0.000	0.000	0.000
141	A	143	ASP	-1	-0.810	-0.905	31.887	0.122	0.122	0.000	0.000	0.000	0.000
142	A	144	LEU	0	0.050	0.009	32.435	0.013	0.013	0.000	0.000	0.000	0.000
143	A	145	ARG	1	0.795	0.894	34.234	-0.111	-0.111	0.000	0.000	0.000	0.000
144	A	146	GLY	0	0.038	0.016	33.281	0.010	0.010	0.000	0.000	0.000	0.000
145	A	147	ALA	0	-0.035	0.019	32.328	0.008	0.008	0.000	0.000	0.000	0.000
146	A	148	THR	0	0.002	0.003	32.918	-0.014	-0.014	0.000	0.000	0.000	0.000
147	A	149	VAL	0	-0.010	-0.018	34.134	0.010	0.010	0.000	0.000	0.000	0.000
148	A	150	ASP	-1	-0.792	-0.880	36.652	0.158	0.158	0.000	0.000	0.000	0.000
149	A	151	PRO	0	-0.012	-0.032	39.286	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	152	VAL	0	0.007	-0.008	39.196	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	153	LEU	0	0.059	0.064	35.539	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	154	TRP	0	0.020	0.003	39.183	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	155	ARG	1	0.831	0.915	42.280	-0.112	-0.112	0.000	0.000	0.000	0.000
154	A	156	THR	0	-0.046	-0.031	39.792	0.001	0.001	0.000	0.000	0.000	0.000
155	A	157	ALA	0	0.023	0.034	37.468	0.001	0.001	0.000	0.000	0.000	0.000
156	A	158	SER	0	-0.061	-0.046	38.836	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	159	LEU	0	0.029	-0.013	38.404	0.005	0.005	0.000	0.000	0.000	0.000
158	A	160	VAL	0	0.004	0.012	40.660	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	161	GLY	0	0.054	0.026	40.586	0.001	0.001	0.000	0.000	0.000	0.000
160	A	162	ALA	0	-0.040	-0.012	37.765	0.002	0.002	0.000	0.000	0.000	0.000
161	A	163	ARG	1	0.863	0.926	34.829	-0.106	-0.106	0.000	0.000	0.000	0.000
162	A	164	VAL	0	0.036	0.018	37.279	0.008	0.008	0.000	0.000	0.000	0.000
163	A	165	ASP	-1	-0.819	-0.908	38.061	0.118	0.118	0.000	0.000	0.000	0.000
164	A	166	VAL	0	0.016	-0.009	40.581	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	167	ASP	-1	-0.878	-0.934	41.170	0.106	0.106	0.000	0.000	0.000	0.000
166	A	168	GLN	0	-0.024	-0.032	36.169	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	169	ALA	0	-0.041	-0.021	41.864	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	170	VAL	0	0.004	0.001	44.909	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	171	ALA	0	0.040	0.009	43.236	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	172	PHE	0	0.016	0.024	43.911	0.000	0.000	0.000	0.000	0.000	0.000
171	A	173	ALA	0	0.011	0.010	45.781	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	174	ALA	0	0.066	0.048	47.580	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	175	ALA	0	-0.089	-0.034	45.676	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	176	HIS	1	0.807	0.857	46.683	-0.090	-0.090	0.000	0.000	0.000	0.000
175	A	177	GLY	0	0.014	0.008	50.862	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	178	LEU	0	-0.014	0.016	52.317	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	179	CYS	0	-0.024	-0.020	52.924	0.003	0.003	0.000	0.000	0.000	0.000
178	A	180	LEU	0	-0.006	0.013	50.751	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLN)