FMO DATABASE

FMODB ID: NN1JQ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1885725.07352
FMO2-HF: Nuclear repulsion	1815346.713242
FMO2-HF: Total energy	-70378.360278
FMO2-MP2: Total energy	-70578.59192

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.
0.962	3.192	0.206	-1.048	-1.387	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	0.031	0.031	3.877	-0.018	1.193	-0.003	-0.632	-0.575	0.002
4	B	4	SER	0	-0.005	0.009	2.642	-0.177	0.660	0.205	-0.411	-0.631	0.002
5	B	5	ARG	1	1.012	0.981	3.658	1.382	1.564	0.004	-0.005	-0.181	0.000
6	B	6	ASN	0	-0.039	-0.009	6.202	0.562	0.562	0.000	0.000	0.000	0.000
7	B	7	LEU	0	0.059	0.025	7.177	0.269	0.269	0.000	0.000	0.000	0.000
8	B	8	LEU	0	0.016	0.001	7.096	0.298	0.298	0.000	0.000	0.000	0.000
9	B	9	ALA	0	-0.036	-0.020	9.462	0.197	0.197	0.000	0.000	0.000	0.000
10	B	10	ILE	0	-0.027	-0.011	11.412	0.113	0.113	0.000	0.000	0.000	0.000
11	B	11	VAL	0	0.014	0.008	11.706	0.106	0.106	0.000	0.000	0.000	0.000
12	B	12	HIS	0	-0.035	-0.026	13.552	0.117	0.117	0.000	0.000	0.000	0.000
13	B	13	PRO	0	-0.012	-0.014	15.019	0.062	0.062	0.000	0.000	0.000	0.000
14	B	14	ILE	0	0.006	0.012	16.793	0.045	0.045	0.000	0.000	0.000	0.000
15	B	15	LEU	0	-0.006	0.006	13.388	0.034	0.034	0.000	0.000	0.000	0.000
16	B	16	ARG	1	0.843	0.881	17.740	0.246	0.246	0.000	0.000	0.000	0.000
17	B	17	ASN	0	-0.038	-0.012	20.592	0.029	0.029	0.000	0.000	0.000	0.000
18	B	18	LEU	0	0.000	0.000	19.642	0.022	0.022	0.000	0.000	0.000	0.000
19	B	19	MET	0	-0.018	0.033	21.664	0.027	0.027	0.000	0.000	0.000	0.000
20	B	20	GLU	-1	-0.878	-0.920	23.399	-0.160	-0.160	0.000	0.000	0.000	0.000
21	B	21	GLU	-1	-0.845	-0.912	25.610	-0.212	-0.212	0.000	0.000	0.000	0.000
22	B	22	SER	0	-0.012	-0.031	24.822	0.015	0.015	0.000	0.000	0.000	0.000
23	B	23	GLY	0	0.012	0.009	27.294	0.014	0.014	0.000	0.000	0.000	0.000
24	B	24	GLU	-1	-0.751	-0.889	25.803	-0.059	-0.059	0.000	0.000	0.000	0.000
25	B	25	THR	0	-0.082	-0.054	20.949	-0.015	-0.015	0.000	0.000	0.000	0.000
26	B	26	VAL	0	0.018	0.027	17.567	-0.004	-0.004	0.000	0.000	0.000	0.000
27	B	27	ASN	0	-0.066	-0.045	16.269	0.021	0.021	0.000	0.000	0.000	0.000
28	B	28	MET	0	0.034	0.041	10.495	-0.060	-0.060	0.000	0.000	0.000	0.000
29	B	29	ALA	0	0.010	-0.008	11.063	0.095	0.095	0.000	0.000	0.000	0.000
30	B	30	VAL	0	0.012	-0.001	5.819	-0.218	-0.218	0.000	0.000	0.000	0.000
31	B	31	LEU	0	0.027	0.021	8.950	0.183	0.183	0.000	0.000	0.000	0.000
32	B	32	ASP	-1	-0.786	-0.875	8.639	0.809	0.809	0.000	0.000	0.000	0.000
33	B	33	GLN	0	-0.013	-0.026	9.054	-0.107	-0.107	0.000	0.000	0.000	0.000
34	B	34	SER	0	-0.085	-0.053	10.261	0.010	0.010	0.000	0.000	0.000	0.000
35	B	35	ASP	-1	-0.867	-0.940	12.608	0.255	0.255	0.000	0.000	0.000	0.000
36	B	36	HIS	0	-0.045	-0.020	13.722	-0.054	-0.054	0.000	0.000	0.000	0.000
37	B	37	GLU	-1	-0.808	-0.897	13.554	0.163	0.163	0.000	0.000	0.000	0.000
38	B	38	ALA	0	0.036	0.021	12.612	0.028	0.028	0.000	0.000	0.000	0.000
39	B	39	ILE	0	-0.031	-0.017	10.175	0.056	0.056	0.000	0.000	0.000	0.000
40	B	40	ILE	0	-0.010	0.001	10.849	-0.106	-0.106	0.000	0.000	0.000	0.000
41	B	41	ILE	0	-0.034	-0.029	6.832	0.119	0.119	0.000	0.000	0.000	0.000
42	B	42	ASP	-1	-0.806	-0.891	10.074	-0.386	-0.386	0.000	0.000	0.000	0.000
43	B	43	GLN	0	-0.038	-0.033	12.302	0.020	0.020	0.000	0.000	0.000	0.000
44	B	44	VAL	0	0.019	0.026	16.152	0.014	0.014	0.000	0.000	0.000	0.000
45	B	45	GLN	0	0.007	0.000	19.197	0.005	0.005	0.000	0.000	0.000	0.000
46	B	46	CYS	0	-0.021	0.024	22.471	0.003	0.003	0.000	0.000	0.000	0.000
47	B	47	THR	0	0.034	-0.010	25.879	0.012	0.012	0.000	0.000	0.000	0.000
48	B	48	HIS	0	-0.035	-0.004	28.924	0.013	0.013	0.000	0.000	0.000	0.000
49	B	49	LEU	0	0.001	-0.007	29.720	0.003	0.003	0.000	0.000	0.000	0.000
50	B	50	MET	0	0.002	0.019	30.987	0.009	0.009	0.000	0.000	0.000	0.000
51	B	51	ARG	1	0.872	0.921	25.014	0.025	0.025	0.000	0.000	0.000	0.000
52	B	52	MET	0	0.058	0.051	20.256	0.019	0.019	0.000	0.000	0.000	0.000
53	B	53	SER	0	-0.004	-0.011	22.052	-0.013	-0.013	0.000	0.000	0.000	0.000
54	B	54	ALA	0	0.048	0.041	18.539	0.020	0.020	0.000	0.000	0.000	0.000
55	B	55	PRO	0	-0.003	0.007	17.709	-0.015	-0.015	0.000	0.000	0.000	0.000
56	B	56	ILE	0	0.026	0.004	11.727	-0.005	-0.005	0.000	0.000	0.000	0.000
57	B	57	GLY	0	-0.010	-0.004	12.240	0.063	0.063	0.000	0.000	0.000	0.000
58	B	58	GLY	0	-0.035	-0.011	13.236	0.025	0.025	0.000	0.000	0.000	0.000
59	B	59	LYS	1	0.814	0.899	14.049	-0.363	-0.363	0.000	0.000	0.000	0.000
60	B	60	LEU	0	0.011	-0.001	15.984	-0.028	-0.028	0.000	0.000	0.000	0.000
61	B	61	PRO	0	0.018	0.026	17.472	0.003	0.003	0.000	0.000	0.000	0.000
62	B	62	MET	0	0.005	0.014	15.717	-0.022	-0.022	0.000	0.000	0.000	0.000
63	B	63	HIS	0	-0.041	-0.028	19.491	-0.022	-0.022	0.000	0.000	0.000	0.000
64	B	64	ALA	0	-0.009	-0.001	22.455	-0.004	-0.004	0.000	0.000	0.000	0.000
65	B	65	SER	0	0.005	0.003	19.271	-0.017	-0.017	0.000	0.000	0.000	0.000
66	B	66	GLY	0	0.049	0.023	20.911	-0.009	-0.009	0.000	0.000	0.000	0.000
67	B	67	ALA	0	0.038	0.019	15.475	-0.018	-0.018	0.000	0.000	0.000	0.000
68	B	68	GLY	0	-0.003	0.002	16.743	-0.021	-0.021	0.000	0.000	0.000	0.000
69	B	69	LYS	1	0.800	0.868	17.854	0.052	0.052	0.000	0.000	0.000	0.000
70	B	70	ALA	0	-0.024	-0.001	17.462	-0.008	-0.008	0.000	0.000	0.000	0.000
71	B	71	PHE	0	0.031	0.000	11.244	0.005	0.005	0.000	0.000	0.000	0.000
72	B	72	LEU	0	-0.043	-0.020	16.345	0.001	0.001	0.000	0.000	0.000	0.000
73	B	73	ALA	0	-0.004	0.005	19.229	0.010	0.010	0.000	0.000	0.000	0.000
74	B	74	GLN	0	-0.044	-0.035	17.024	-0.001	-0.001	0.000	0.000	0.000	0.000
75	B	75	LEU	0	-0.027	0.011	16.266	0.002	0.002	0.000	0.000	0.000	0.000
76	B	76	SER	0	0.019	-0.015	19.981	0.013	0.013	0.000	0.000	0.000	0.000
77	B	77	GLU	-1	-0.802	-0.926	23.240	-0.052	-0.052	0.000	0.000	0.000	0.000
78	B	78	GLU	-1	-0.821	-0.882	25.254	0.004	0.004	0.000	0.000	0.000	0.000
79	B	79	GLN	0	0.073	0.046	18.529	0.006	0.006	0.000	0.000	0.000	0.000
80	B	80	VAL	0	0.030	0.025	21.689	0.020	0.020	0.000	0.000	0.000	0.000
81	B	81	THR	0	-0.015	-0.013	22.769	0.013	0.013	0.000	0.000	0.000	0.000
82	B	82	LYS	1	0.812	0.896	22.717	0.005	0.005	0.000	0.000	0.000	0.000
83	B	83	LEU	0	0.039	0.042	17.327	0.022	0.022	0.000	0.000	0.000	0.000
84	B	84	LEU	0	0.058	0.015	21.196	0.016	0.016	0.000	0.000	0.000	0.000
85	B	85	HIS	0	-0.022	-0.017	24.128	0.011	0.011	0.000	0.000	0.000	0.000
86	B	86	ARG	1	0.802	0.901	19.246	-0.120	-0.120	0.000	0.000	0.000	0.000
87	B	87	LYS	1	0.779	0.889	17.691	-0.195	-0.195	0.000	0.000	0.000	0.000
88	B	88	GLY	0	-0.018	0.009	22.462	-0.001	-0.001	0.000	0.000	0.000	0.000
89	B	89	LEU	0	-0.022	-0.025	25.168	-0.007	-0.007	0.000	0.000	0.000	0.000
90	B	90	HIS	0	-0.020	0.000	26.529	-0.001	-0.001	0.000	0.000	0.000	0.000
91	B	91	ALA	0	0.058	0.023	27.987	-0.006	-0.006	0.000	0.000	0.000	0.000
92	B	92	TYR	0	-0.031	-0.012	24.013	0.006	0.006	0.000	0.000	0.000	0.000
93	B	93	THR	0	-0.032	-0.034	29.442	0.001	0.001	0.000	0.000	0.000	0.000
94	B	94	HIS	0	-0.015	-0.020	32.316	0.003	0.003	0.000	0.000	0.000	0.000
95	B	95	ALA	0	0.051	0.037	31.961	-0.002	-0.002	0.000	0.000	0.000	0.000
96	B	96	THR	0	-0.052	-0.033	27.509	-0.003	-0.003	0.000	0.000	0.000	0.000
97	B	97	LEU	0	0.039	0.027	27.610	0.004	0.004	0.000	0.000	0.000	0.000
98	B	98	VAL	0	-0.020	-0.017	29.037	0.003	0.003	0.000	0.000	0.000	0.000
99	B	99	SER	0	-0.024	-0.016	31.194	0.005	0.005	0.000	0.000	0.000	0.000
100	B	100	PRO	0	0.026	-0.006	29.094	-0.006	-0.006	0.000	0.000	0.000	0.000
101	B	101	VAL	0	-0.015	0.003	29.789	-0.007	-0.007	0.000	0.000	0.000	0.000
102	B	102	HIS	0	0.075	0.038	31.797	-0.004	-0.004	0.000	0.000	0.000	0.000
103	B	103	LEU	0	0.021	0.026	24.467	-0.007	-0.007	0.000	0.000	0.000	0.000
104	B	104	LYS	1	0.852	0.915	27.089	0.020	0.020	0.000	0.000	0.000	0.000
105	B	105	GLU	-1	-0.898	-0.928	28.484	-0.072	-0.072	0.000	0.000	0.000	0.000
106	B	106	ASP	-1	-0.714	-0.840	26.744	-0.093	-0.093	0.000	0.000	0.000	0.000
107	B	107	LEU	0	-0.024	0.006	22.410	-0.014	-0.014	0.000	0.000	0.000	0.000
108	B	108	ALA	0	-0.003	-0.008	25.397	-0.018	-0.018	0.000	0.000	0.000	0.000
109	B	109	GLN	0	-0.049	-0.052	27.956	-0.019	-0.019	0.000	0.000	0.000	0.000
110	B	110	THR	0	-0.028	-0.025	22.221	-0.010	-0.010	0.000	0.000	0.000	0.000
111	B	111	ARG	1	0.822	0.907	23.357	0.104	0.104	0.000	0.000	0.000	0.000
112	B	112	LYS	1	0.859	0.939	25.152	0.095	0.095	0.000	0.000	0.000	0.000
113	B	113	ARG	1	0.752	0.864	25.730	0.112	0.112	0.000	0.000	0.000	0.000
114	B	114	GLY	0	0.025	0.021	24.033	-0.004	-0.004	0.000	0.000	0.000	0.000
115	B	115	TYR	0	-0.040	-0.030	22.145	-0.026	-0.026	0.000	0.000	0.000	0.000
116	B	116	SER	0	-0.038	-0.036	20.800	0.015	0.015	0.000	0.000	0.000	0.000
117	B	117	PHE	0	0.017	-0.017	23.330	-0.009	-0.009	0.000	0.000	0.000	0.000
118	B	118	ASP	-1	-0.789	-0.893	23.859	-0.035	-0.035	0.000	0.000	0.000	0.000
119	B	119	ASP	-1	-0.804	-0.883	26.058	-0.054	-0.054	0.000	0.000	0.000	0.000
120	B	120	GLU	-1	-0.782	-0.890	29.489	-0.011	-0.011	0.000	0.000	0.000	0.000
121	B	121	GLU	-1	-0.813	-0.865	27.008	-0.037	-0.037	0.000	0.000	0.000	0.000
122	B	122	HIS	0	-0.019	-0.014	21.911	0.015	0.015	0.000	0.000	0.000	0.000
123	B	123	ALA	0	-0.006	-0.020	26.003	0.014	0.014	0.000	0.000	0.000	0.000
124	B	124	LEU	0	0.041	0.022	28.606	-0.008	-0.008	0.000	0.000	0.000	0.000
125	B	125	GLY	0	-0.053	-0.026	31.380	0.002	0.002	0.000	0.000	0.000	0.000
126	B	126	LEU	0	-0.067	-0.022	24.407	-0.006	-0.006	0.000	0.000	0.000	0.000
127	B	127	ARG	1	0.740	0.817	27.734	0.059	0.059	0.000	0.000	0.000	0.000
128	B	128	CYS	0	-0.074	-0.031	21.480	-0.008	-0.008	0.000	0.000	0.000	0.000
129	B	129	LEU	0	0.010	0.017	23.102	0.004	0.004	0.000	0.000	0.000	0.000
130	B	130	ALA	0	-0.007	-0.010	18.040	-0.015	-0.015	0.000	0.000	0.000	0.000
131	B	131	ALA	0	0.020	0.018	18.280	0.022	0.022	0.000	0.000	0.000	0.000
132	B	132	CYS	0	-0.051	-0.003	14.391	-0.013	-0.013	0.000	0.000	0.000	0.000
133	B	133	ILE	0	-0.023	-0.009	11.680	0.020	0.020	0.000	0.000	0.000	0.000
134	B	134	PHE	0	-0.025	-0.018	12.307	-0.046	-0.046	0.000	0.000	0.000	0.000
135	B	135	ASP	-1	-0.753	-0.865	10.457	-0.975	-0.975	0.000	0.000	0.000	0.000
136	B	136	GLU	-1	-0.829	-0.902	12.117	-0.900	-0.900	0.000	0.000	0.000	0.000
137	B	137	HIS	0	-0.098	-0.044	11.970	0.205	0.205	0.000	0.000	0.000	0.000
138	B	138	ARG	1	0.869	0.935	15.288	0.426	0.426	0.000	0.000	0.000	0.000
139	B	139	GLU	-1	-0.890	-0.934	12.470	-0.246	-0.246	0.000	0.000	0.000	0.000
140	B	140	PRO	0	-0.036	-0.022	12.461	-0.136	-0.136	0.000	0.000	0.000	0.000
141	B	141	PHE	0	-0.006	-0.013	6.753	-0.043	-0.043	0.000	0.000	0.000	0.000
142	B	142	ALA	0	-0.013	-0.015	7.940	-0.076	-0.076	0.000	0.000	0.000	0.000
143	B	143	ALA	0	-0.009	-0.005	10.020	0.109	0.109	0.000	0.000	0.000	0.000
144	B	144	ILE	0	0.012	0.012	13.225	-0.011	-0.011	0.000	0.000	0.000	0.000
145	B	145	SER	0	-0.023	-0.034	15.703	0.049	0.049	0.000	0.000	0.000	0.000
146	B	146	ILE	0	0.031	0.017	18.910	-0.009	-0.009	0.000	0.000	0.000	0.000
147	B	147	SER	0	-0.001	-0.007	20.657	0.012	0.012	0.000	0.000	0.000	0.000
148	B	148	GLY	0	0.036	0.010	23.664	0.003	0.003	0.000	0.000	0.000	0.000
149	B	149	PRO	0	-0.012	0.004	27.306	0.005	0.005	0.000	0.000	0.000	0.000
150	B	150	ILE	0	0.073	0.019	30.784	-0.007	-0.007	0.000	0.000	0.000	0.000
151	B	151	SER	0	-0.055	-0.028	33.109	-0.001	-0.001	0.000	0.000	0.000	0.000
152	B	152	ARG	1	0.698	0.811	29.386	0.061	0.061	0.000	0.000	0.000	0.000
153	B	153	ILE	0	-0.018	0.017	27.070	-0.008	-0.008	0.000	0.000	0.000	0.000
154	B	154	THR	0	0.014	-0.016	31.407	0.003	0.003	0.000	0.000	0.000	0.000
155	B	155	ASP	-1	-0.813	-0.905	33.997	-0.061	-0.061	0.000	0.000	0.000	0.000
156	B	156	ASP	-1	-0.910	-0.932	35.247	-0.076	-0.076	0.000	0.000	0.000	0.000
157	B	157	ARG	1	0.853	0.917	31.740	0.096	0.096	0.000	0.000	0.000	0.000
158	B	158	VAL	0	0.025	0.030	29.561	-0.011	-0.011	0.000	0.000	0.000	0.000
159	B	159	THR	0	-0.018	-0.001	29.516	-0.010	-0.010	0.000	0.000	0.000	0.000
160	B	160	GLU	-1	-0.844	-0.903	29.946	-0.139	-0.139	0.000	0.000	0.000	0.000
161	B	161	PHE	0	0.029	-0.005	27.036	-0.012	-0.012	0.000	0.000	0.000	0.000
162	B	162	GLY	0	0.040	0.019	25.852	-0.017	-0.017	0.000	0.000	0.000	0.000
163	B	163	ALA	0	-0.023	-0.011	25.354	-0.022	-0.022	0.000	0.000	0.000	0.000
164	B	164	MET	0	-0.008	0.013	25.263	-0.020	-0.020	0.000	0.000	0.000	0.000
165	B	165	VAL	0	0.007	0.008	20.091	-0.030	-0.030	0.000	0.000	0.000	0.000
166	B	166	ILE	0	-0.014	0.002	20.723	-0.042	-0.042	0.000	0.000	0.000	0.000
167	B	167	LYS	1	0.751	0.885	21.611	0.228	0.228	0.000	0.000	0.000	0.000
168	B	168	ALA	0	0.061	0.028	19.226	-0.032	-0.032	0.000	0.000	0.000	0.000
169	B	169	ALA	0	0.024	0.012	16.902	-0.065	-0.065	0.000	0.000	0.000	0.000
170	B	170	LYS	1	0.835	0.916	17.019	0.252	0.252	0.000	0.000	0.000	0.000
171	B	171	GLU	-1	-0.797	-0.899	18.857	-0.359	-0.359	0.000	0.000	0.000	0.000
172	B	172	VAL	0	-0.014	-0.012	12.662	-0.052	-0.052	0.000	0.000	0.000	0.000
173	B	173	THR	0	-0.017	-0.015	14.152	-0.139	-0.139	0.000	0.000	0.000	0.000
174	B	174	LEU	0	-0.039	-0.023	15.430	-0.037	-0.037	0.000	0.000	0.000	0.000
175	B	175	ALA	0	-0.018	-0.003	14.371	-0.001	-0.001	0.000	0.000	0.000	0.000
176	B	176	TYR	0	-0.053	-0.052	8.266	-0.135	-0.135	0.000	0.000	0.000	0.000
177	B	177	GLY	0	0.001	0.002	12.618	-0.018	-0.018	0.000	0.000	0.000	0.000
178	B	178	GLY	0	-0.036	-0.020	15.533	0.034	0.034	0.000	0.000	0.000	0.000
179	B	179	MET	0	-0.097	-0.028	8.036	0.005	0.005	0.000	0.000	0.000	0.000

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