FMO DATABASE

FMODB ID: 8924Y

Calculation Name: 1TD5-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TD5

Chain ID: B

ChEMBL ID:

UniProt ID: P16528

Base Structure: X-ray

Registration Date: 2023-09-21

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	179
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1882557.977617
FMO2-HF: Nuclear repulsion	1812180.134934
FMO2-HF: Total energy	-70377.842683
FMO2-MP2: Total energy	-70578.068993

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:1:GLY)

Summations of interaction energy for fragment #1(B:1: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.
0.93	3.339	0.318	-1.124	-1.604	0.004

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.033 / q_NPA : 0.009

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	3	MET	0	-0.008	0.009	3.684	0.233	1.504	0.008	-0.615	-0.664	0.002
4	B	4	SER	0	-0.016	0.006	2.556	-0.054	0.952	0.295	-0.537	-0.765	0.002
5	B	5	ARG	1	1.037	0.992	3.470	1.251	1.383	0.015	0.028	-0.175	0.000
6	B	6	ASN	0	-0.040	-0.025	6.354	0.454	0.454	0.000	0.000	0.000	0.000
7	B	7	LEU	0	0.055	0.027	7.007	0.255	0.255	0.000	0.000	0.000	0.000
8	B	8	LEU	0	0.001	0.003	7.283	0.270	0.270	0.000	0.000	0.000	0.000
9	B	9	ALA	0	-0.023	-0.010	9.569	0.193	0.193	0.000	0.000	0.000	0.000
10	B	10	ILE	0	-0.025	-0.008	11.334	0.108	0.108	0.000	0.000	0.000	0.000
11	B	11	VAL	0	0.028	0.007	11.633	0.102	0.102	0.000	0.000	0.000	0.000
12	B	12	HIS	0	-0.024	-0.006	13.821	0.143	0.143	0.000	0.000	0.000	0.000
13	B	13	PRO	0	-0.018	-0.015	15.308	0.060	0.060	0.000	0.000	0.000	0.000
14	B	14	ILE	0	0.000	0.011	16.834	0.044	0.044	0.000	0.000	0.000	0.000
15	B	15	LEU	0	0.011	0.009	13.865	0.039	0.039	0.000	0.000	0.000	0.000
16	B	16	ARG	1	0.851	0.890	18.027	0.275	0.275	0.000	0.000	0.000	0.000
17	B	17	ASN	0	-0.026	0.005	20.782	0.038	0.038	0.000	0.000	0.000	0.000
18	B	18	LEU	0	0.005	0.014	20.032	0.026	0.026	0.000	0.000	0.000	0.000
19	B	19	MET	0	-0.024	0.024	21.768	0.028	0.028	0.000	0.000	0.000	0.000
20	B	20	GLU	-1	-0.907	-0.940	23.550	-0.180	-0.180	0.000	0.000	0.000	0.000
21	B	21	GLU	-1	-0.921	-0.955	26.002	-0.218	-0.218	0.000	0.000	0.000	0.000
22	B	22	SER	0	-0.006	-0.035	24.891	0.016	0.016	0.000	0.000	0.000	0.000
23	B	23	GLY	0	-0.011	0.000	27.328	0.015	0.015	0.000	0.000	0.000	0.000
24	B	24	GLU	-1	-0.773	-0.898	25.885	-0.085	-0.085	0.000	0.000	0.000	0.000
25	B	25	THR	0	-0.067	-0.045	20.903	-0.016	-0.016	0.000	0.000	0.000	0.000
26	B	26	VAL	0	0.027	0.031	17.618	-0.005	-0.005	0.000	0.000	0.000	0.000
27	B	27	ASN	0	-0.078	-0.043	16.283	0.018	0.018	0.000	0.000	0.000	0.000
28	B	28	MET	0	0.042	0.042	10.546	-0.060	-0.060	0.000	0.000	0.000	0.000
29	B	29	ALA	0	-0.004	-0.010	11.566	0.090	0.090	0.000	0.000	0.000	0.000
30	B	30	VAL	0	0.015	-0.001	6.241	-0.195	-0.195	0.000	0.000	0.000	0.000
31	B	31	LEU	0	0.019	0.002	9.114	0.186	0.186	0.000	0.000	0.000	0.000
32	B	32	ASP	-1	-0.773	-0.873	8.808	0.714	0.714	0.000	0.000	0.000	0.000
33	B	33	GLN	0	0.001	-0.019	8.952	-0.008	-0.008	0.000	0.000	0.000	0.000
34	B	34	SER	0	-0.072	-0.040	10.371	0.023	0.023	0.000	0.000	0.000	0.000
35	B	35	ASP	-1	-0.904	-0.955	12.602	0.223	0.223	0.000	0.000	0.000	0.000
36	B	36	HIS	0	-0.051	-0.018	13.636	-0.058	-0.058	0.000	0.000	0.000	0.000
37	B	37	GLU	-1	-0.827	-0.922	13.726	0.124	0.124	0.000	0.000	0.000	0.000
38	B	38	ALA	0	0.014	0.011	12.849	0.014	0.014	0.000	0.000	0.000	0.000
39	B	39	ILE	0	-0.008	-0.007	10.454	0.064	0.064	0.000	0.000	0.000	0.000
40	B	40	ILE	0	-0.023	0.001	11.212	-0.114	-0.114	0.000	0.000	0.000	0.000
41	B	41	ILE	0	-0.026	-0.030	7.244	0.081	0.081	0.000	0.000	0.000	0.000
42	B	42	ASP	-1	-0.813	-0.908	10.570	-0.462	-0.462	0.000	0.000	0.000	0.000
43	B	43	GLN	0	-0.030	-0.038	12.609	0.036	0.036	0.000	0.000	0.000	0.000
44	B	44	VAL	0	0.017	0.029	16.355	0.014	0.014	0.000	0.000	0.000	0.000
45	B	45	GLN	0	0.007	-0.003	19.271	0.006	0.006	0.000	0.000	0.000	0.000
46	B	46	CYS	0	-0.023	0.029	22.529	0.002	0.002	0.000	0.000	0.000	0.000
47	B	47	THR	0	0.048	-0.010	25.863	0.011	0.011	0.000	0.000	0.000	0.000
48	B	48	HIS	0	-0.039	0.004	28.945	0.014	0.014	0.000	0.000	0.000	0.000
49	B	49	LEU	0	0.017	0.004	30.263	0.002	0.002	0.000	0.000	0.000	0.000
50	B	50	MET	0	-0.005	0.016	31.784	0.007	0.007	0.000	0.000	0.000	0.000
51	B	51	ARG	1	0.870	0.914	25.454	0.055	0.055	0.000	0.000	0.000	0.000
52	B	52	MET	0	0.091	0.063	20.655	0.020	0.020	0.000	0.000	0.000	0.000
53	B	53	SER	0	-0.033	-0.025	22.329	-0.013	-0.013	0.000	0.000	0.000	0.000
54	B	54	ALA	0	0.022	0.032	19.280	0.022	0.022	0.000	0.000	0.000	0.000
55	B	55	PRO	0	0.011	0.007	18.461	-0.017	-0.017	0.000	0.000	0.000	0.000
56	B	56	ILE	0	0.021	-0.004	12.254	-0.007	-0.007	0.000	0.000	0.000	0.000
57	B	57	GLY	0	-0.002	0.007	12.755	0.066	0.066	0.000	0.000	0.000	0.000
58	B	58	GLY	0	-0.043	-0.012	13.772	0.035	0.035	0.000	0.000	0.000	0.000
59	B	59	LYS	1	0.827	0.906	14.361	-0.291	-0.291	0.000	0.000	0.000	0.000
60	B	60	LEU	0	-0.001	0.001	16.367	-0.021	-0.021	0.000	0.000	0.000	0.000
61	B	61	PRO	0	0.028	0.028	17.597	0.009	0.009	0.000	0.000	0.000	0.000
62	B	62	MET	0	-0.013	0.010	15.831	-0.024	-0.024	0.000	0.000	0.000	0.000
63	B	63	HIS	0	-0.046	-0.039	19.474	-0.024	-0.024	0.000	0.000	0.000	0.000
64	B	64	ALA	0	0.026	0.013	22.573	-0.003	-0.003	0.000	0.000	0.000	0.000
65	B	65	SER	0	0.014	0.024	19.311	-0.015	-0.015	0.000	0.000	0.000	0.000
66	B	66	GLY	0	0.063	0.026	21.069	-0.008	-0.008	0.000	0.000	0.000	0.000
67	B	67	ALA	0	0.042	0.020	15.283	-0.018	-0.018	0.000	0.000	0.000	0.000
68	B	68	GLY	0	-0.020	-0.005	16.966	-0.019	-0.019	0.000	0.000	0.000	0.000
69	B	69	LYS	1	0.829	0.877	18.093	0.089	0.089	0.000	0.000	0.000	0.000
70	B	70	ALA	0	-0.033	-0.006	17.505	-0.005	-0.005	0.000	0.000	0.000	0.000
71	B	71	PHE	0	0.053	0.009	11.423	0.000	0.000	0.000	0.000	0.000	0.000
72	B	72	LEU	0	0.008	-0.004	16.443	0.004	0.004	0.000	0.000	0.000	0.000
73	B	73	ALA	0	-0.031	0.007	19.433	0.011	0.011	0.000	0.000	0.000	0.000
74	B	74	GLN	0	-0.055	-0.036	16.718	0.000	0.000	0.000	0.000	0.000	0.000
75	B	75	LEU	0	-0.054	0.003	16.393	0.005	0.005	0.000	0.000	0.000	0.000
76	B	76	SER	0	0.011	-0.023	20.067	0.012	0.012	0.000	0.000	0.000	0.000
77	B	77	GLU	-1	-0.865	-0.961	23.386	-0.058	-0.058	0.000	0.000	0.000	0.000
78	B	78	GLU	-1	-0.848	-0.908	25.343	-0.004	-0.004	0.000	0.000	0.000	0.000
79	B	79	GLN	0	0.034	0.020	18.696	0.007	0.007	0.000	0.000	0.000	0.000
80	B	80	VAL	0	0.045	0.039	21.637	0.016	0.016	0.000	0.000	0.000	0.000
81	B	81	THR	0	-0.009	-0.017	23.060	0.010	0.010	0.000	0.000	0.000	0.000
82	B	82	LYS	1	0.854	0.920	22.605	0.009	0.009	0.000	0.000	0.000	0.000
83	B	83	LEU	0	0.033	0.027	17.477	0.021	0.021	0.000	0.000	0.000	0.000
84	B	84	LEU	0	0.032	0.012	21.623	0.009	0.009	0.000	0.000	0.000	0.000
85	B	85	HIS	0	-0.038	-0.013	24.429	0.006	0.006	0.000	0.000	0.000	0.000
86	B	86	ARG	1	0.844	0.918	19.629	-0.103	-0.103	0.000	0.000	0.000	0.000
87	B	87	LYS	1	0.816	0.897	17.979	-0.155	-0.155	0.000	0.000	0.000	0.000
88	B	88	GLY	0	-0.026	0.012	22.613	-0.005	-0.005	0.000	0.000	0.000	0.000
89	B	89	LEU	0	-0.002	-0.005	25.155	-0.007	-0.007	0.000	0.000	0.000	0.000
90	B	90	HIS	0	-0.013	0.002	26.928	0.000	0.000	0.000	0.000	0.000	0.000
91	B	91	ALA	0	0.043	0.019	28.366	-0.008	-0.008	0.000	0.000	0.000	0.000
92	B	92	TYR	0	-0.041	-0.021	23.998	0.004	0.004	0.000	0.000	0.000	0.000
93	B	93	THR	0	-0.012	-0.030	29.594	0.002	0.002	0.000	0.000	0.000	0.000
94	B	94	HIS	0	-0.011	-0.015	32.462	0.001	0.001	0.000	0.000	0.000	0.000
95	B	95	ALA	0	0.054	0.036	32.310	-0.001	-0.001	0.000	0.000	0.000	0.000
96	B	96	THR	0	-0.072	-0.037	27.879	-0.003	-0.003	0.000	0.000	0.000	0.000
97	B	97	LEU	0	0.008	0.014	27.964	0.005	0.005	0.000	0.000	0.000	0.000
98	B	98	VAL	0	0.042	0.008	29.122	0.004	0.004	0.000	0.000	0.000	0.000
99	B	99	SER	0	-0.019	-0.001	31.354	0.006	0.006	0.000	0.000	0.000	0.000
100	B	100	PRO	0	0.029	-0.004	29.189	-0.007	-0.007	0.000	0.000	0.000	0.000
101	B	101	VAL	0	-0.010	0.013	30.007	-0.008	-0.008	0.000	0.000	0.000	0.000
102	B	102	HIS	0	0.076	0.026	31.966	-0.004	-0.004	0.000	0.000	0.000	0.000
103	B	103	LEU	0	0.029	0.025	24.752	-0.008	-0.008	0.000	0.000	0.000	0.000
104	B	104	LYS	1	0.861	0.911	26.928	0.033	0.033	0.000	0.000	0.000	0.000
105	B	105	GLU	-1	-0.900	-0.931	28.546	-0.083	-0.083	0.000	0.000	0.000	0.000
106	B	106	ASP	-1	-0.752	-0.869	26.872	-0.116	-0.116	0.000	0.000	0.000	0.000
107	B	107	LEU	0	-0.044	-0.021	22.632	-0.014	-0.014	0.000	0.000	0.000	0.000
108	B	108	ALA	0	-0.031	-0.012	25.517	-0.016	-0.016	0.000	0.000	0.000	0.000
109	B	109	GLN	0	-0.037	-0.037	28.132	-0.019	-0.019	0.000	0.000	0.000	0.000
110	B	110	THR	0	-0.034	-0.018	22.563	-0.010	-0.010	0.000	0.000	0.000	0.000
111	B	111	ARG	1	0.878	0.938	23.267	0.129	0.129	0.000	0.000	0.000	0.000
112	B	112	LYS	1	0.861	0.937	25.211	0.110	0.110	0.000	0.000	0.000	0.000
113	B	113	ARG	1	0.805	0.892	26.197	0.132	0.132	0.000	0.000	0.000	0.000
114	B	114	GLY	0	0.028	0.022	24.261	-0.004	-0.004	0.000	0.000	0.000	0.000
115	B	115	TYR	0	0.008	0.008	22.262	-0.026	-0.026	0.000	0.000	0.000	0.000
116	B	116	SER	0	-0.059	-0.047	20.756	0.019	0.019	0.000	0.000	0.000	0.000
117	B	117	PHE	0	0.028	-0.025	23.340	-0.009	-0.009	0.000	0.000	0.000	0.000
118	B	118	ASP	-1	-0.862	-0.923	24.185	-0.068	-0.068	0.000	0.000	0.000	0.000
119	B	119	ASP	-1	-0.809	-0.886	26.077	-0.075	-0.075	0.000	0.000	0.000	0.000
120	B	120	GLU	-1	-0.781	-0.879	29.138	-0.032	-0.032	0.000	0.000	0.000	0.000
121	B	121	GLU	-1	-0.808	-0.861	27.056	-0.063	-0.063	0.000	0.000	0.000	0.000
122	B	122	HIS	0	-0.012	-0.004	22.344	0.011	0.011	0.000	0.000	0.000	0.000
123	B	123	ALA	0	0.004	-0.016	26.527	0.013	0.013	0.000	0.000	0.000	0.000
124	B	124	LEU	0	0.026	0.015	29.033	-0.008	-0.008	0.000	0.000	0.000	0.000
125	B	125	GLY	0	-0.047	-0.026	31.920	0.002	0.002	0.000	0.000	0.000	0.000
126	B	126	LEU	0	-0.087	-0.021	24.698	-0.006	-0.006	0.000	0.000	0.000	0.000
127	B	127	ARG	1	0.764	0.838	27.713	0.080	0.080	0.000	0.000	0.000	0.000
128	B	128	CYS	0	-0.044	-0.022	21.605	-0.013	-0.013	0.000	0.000	0.000	0.000
129	B	129	LEU	0	-0.012	0.016	23.199	0.005	0.005	0.000	0.000	0.000	0.000
130	B	130	ALA	0	0.004	-0.007	18.280	-0.017	-0.017	0.000	0.000	0.000	0.000
131	B	131	ALA	0	0.025	0.018	18.274	0.025	0.025	0.000	0.000	0.000	0.000
132	B	132	CYS	0	-0.065	-0.016	14.464	-0.017	-0.017	0.000	0.000	0.000	0.000
133	B	133	ILE	0	-0.021	-0.004	11.415	0.029	0.029	0.000	0.000	0.000	0.000
134	B	134	PHE	0	-0.030	-0.030	12.342	-0.043	-0.043	0.000	0.000	0.000	0.000
135	B	135	ASP	-1	-0.733	-0.851	10.006	-1.000	-1.000	0.000	0.000	0.000	0.000
136	B	136	GLU	-1	-0.830	-0.905	11.288	-0.938	-0.938	0.000	0.000	0.000	0.000
137	B	137	HIS	0	-0.085	-0.035	11.564	0.212	0.212	0.000	0.000	0.000	0.000
138	B	138	ARG	1	0.827	0.913	15.016	0.428	0.428	0.000	0.000	0.000	0.000
139	B	139	GLU	-1	-0.888	-0.941	12.602	-0.264	-0.264	0.000	0.000	0.000	0.000
140	B	140	PRO	0	-0.066	-0.020	12.313	-0.142	-0.142	0.000	0.000	0.000	0.000
141	B	141	PHE	0	0.013	-0.004	6.732	-0.074	-0.074	0.000	0.000	0.000	0.000
142	B	142	ALA	0	-0.015	-0.026	7.885	-0.153	-0.153	0.000	0.000	0.000	0.000
143	B	143	ALA	0	-0.008	-0.001	10.204	0.118	0.118	0.000	0.000	0.000	0.000
144	B	144	ILE	0	0.021	0.020	13.680	-0.003	-0.003	0.000	0.000	0.000	0.000
145	B	145	SER	0	-0.016	-0.029	16.020	0.052	0.052	0.000	0.000	0.000	0.000
146	B	146	ILE	0	0.033	0.031	19.156	-0.008	-0.008	0.000	0.000	0.000	0.000
147	B	147	SER	0	0.016	-0.001	21.438	0.013	0.013	0.000	0.000	0.000	0.000
148	B	148	GLY	0	0.021	0.007	24.166	0.000	0.000	0.000	0.000	0.000	0.000
149	B	149	PRO	0	-0.001	-0.006	27.602	0.004	0.004	0.000	0.000	0.000	0.000
150	B	150	ILE	0	0.096	0.031	31.014	-0.007	-0.007	0.000	0.000	0.000	0.000
151	B	151	SER	0	-0.069	-0.029	33.192	0.000	0.000	0.000	0.000	0.000	0.000
152	B	152	ARG	1	0.676	0.799	29.586	0.084	0.084	0.000	0.000	0.000	0.000
153	B	153	ILE	0	-0.019	0.014	27.417	-0.006	-0.006	0.000	0.000	0.000	0.000
154	B	154	THR	0	-0.010	-0.041	31.804	0.003	0.003	0.000	0.000	0.000	0.000
155	B	155	ASP	-1	-0.803	-0.899	34.184	-0.077	-0.077	0.000	0.000	0.000	0.000
156	B	156	ASP	-1	-0.927	-0.935	35.368	-0.090	-0.090	0.000	0.000	0.000	0.000
157	B	157	ARG	1	0.953	0.978	32.098	0.110	0.110	0.000	0.000	0.000	0.000
158	B	158	VAL	0	-0.009	0.022	29.575	-0.013	-0.013	0.000	0.000	0.000	0.000
159	B	159	THR	0	0.012	-0.011	29.834	-0.011	-0.011	0.000	0.000	0.000	0.000
160	B	160	GLU	-1	-0.913	-0.938	30.097	-0.164	-0.164	0.000	0.000	0.000	0.000
161	B	161	PHE	0	0.011	-0.017	27.299	-0.012	-0.012	0.000	0.000	0.000	0.000
162	B	162	GLY	0	0.002	-0.005	26.020	-0.019	-0.019	0.000	0.000	0.000	0.000
163	B	163	ALA	0	-0.025	-0.015	25.369	-0.025	-0.025	0.000	0.000	0.000	0.000
164	B	164	MET	0	0.005	0.019	25.393	-0.022	-0.022	0.000	0.000	0.000	0.000
165	B	165	VAL	0	0.006	0.009	20.088	-0.033	-0.033	0.000	0.000	0.000	0.000
166	B	166	ILE	0	-0.036	0.001	20.782	-0.046	-0.046	0.000	0.000	0.000	0.000
167	B	167	LYS	1	0.821	0.900	21.501	0.259	0.259	0.000	0.000	0.000	0.000
168	B	168	ALA	0	0.049	0.026	19.371	-0.033	-0.033	0.000	0.000	0.000	0.000
169	B	169	ALA	0	0.019	-0.001	16.929	-0.067	-0.067	0.000	0.000	0.000	0.000
170	B	170	LYS	1	0.934	0.976	16.911	0.254	0.254	0.000	0.000	0.000	0.000
171	B	171	GLU	-1	-0.856	-0.929	18.538	-0.403	-0.403	0.000	0.000	0.000	0.000
172	B	172	VAL	0	0.004	0.004	12.688	-0.056	-0.056	0.000	0.000	0.000	0.000
173	B	173	THR	0	-0.019	-0.014	13.966	-0.125	-0.125	0.000	0.000	0.000	0.000
174	B	174	LEU	0	-0.050	-0.035	14.809	-0.051	-0.051	0.000	0.000	0.000	0.000
175	B	175	ALA	0	-0.002	0.010	14.351	0.009	0.009	0.000	0.000	0.000	0.000
176	B	176	TYR	0	-0.066	-0.052	7.653	-0.136	-0.136	0.000	0.000	0.000	0.000
177	B	177	GLY	0	-0.002	-0.004	12.336	-0.008	-0.008	0.000	0.000	0.000	0.000
178	B	178	GLY	0	-0.041	-0.011	15.019	0.061	0.061	0.000	0.000	0.000	0.000
179	B	179	MET	0	-0.098	-0.033	7.908	0.044	0.044	0.000	0.000	0.000	0.000

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