FMO DATABASE

FMODB ID: KGQM3

Calculation Name: 4Y4Q-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4Y4Q

Chain ID: B

ChEMBL ID:

UniProt ID: A0A0M3

Base Structure: X-ray

Registration Date: 2023-09-23

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	175
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1895603.434909
FMO2-HF: Nuclear repulsion	1826023.976103
FMO2-HF: Total energy	-69579.458806
FMO2-MP2: Total energy	-69784.246194

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:76:SER)

Summations of interaction energy for fragment #1(B:76:SER)

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.
-21.164	-16.561	13.367	-8.607	-9.363	-0.06

Interaction energy analysis for fragmet #1(B:76:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.037 / q_NPA : -0.021

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	78	PHE	0	-0.054	-0.017	3.818	0.560	2.186	-0.017	-0.752	-0.857	0.002
4	B	79	SER	0	0.083	0.033	5.665	-1.046	-1.020	-0.001	-0.002	-0.022	0.000
5	B	80	LYS	1	0.916	0.949	8.746	-1.449	-1.449	0.000	0.000	0.000	0.000
6	B	81	LEU	0	0.051	0.025	6.935	-0.152	-0.152	0.000	0.000	0.000	0.000
7	B	82	GLN	0	-0.029	-0.029	8.726	0.077	0.077	0.000	0.000	0.000	0.000
8	B	83	GLU	-1	-1.012	-0.998	11.348	0.658	0.658	0.000	0.000	0.000	0.000
9	B	84	LEU	0	-0.064	-0.029	13.142	-0.093	-0.093	0.000	0.000	0.000	0.000
10	B	85	ASN	0	-0.036	-0.013	12.394	-0.032	-0.032	0.000	0.000	0.000	0.000
11	B	86	PRO	0	0.014	0.008	12.975	-0.013	-0.013	0.000	0.000	0.000	0.000
12	B	87	GLU	-1	-0.899	-0.958	14.699	-0.005	-0.005	0.000	0.000	0.000	0.000
13	B	88	VAL	0	-0.035	-0.003	8.670	-0.091	-0.091	0.000	0.000	0.000	0.000
14	B	89	LEU	0	-0.013	0.004	10.502	0.154	0.154	0.000	0.000	0.000	0.000
15	B	90	GLY	0	-0.026	-0.033	6.367	0.163	0.163	0.000	0.000	0.000	0.000
16	B	91	TRP	0	-0.069	-0.045	3.615	-0.201	0.128	0.008	-0.104	-0.233	0.000
17	B	92	ILE	0	-0.011	0.005	5.399	-0.266	-0.266	0.000	0.000	0.000	0.000
18	B	93	ASN	0	0.031	0.014	5.124	0.599	0.599	0.000	0.000	0.000	0.000
19	B	94	VAL	0	0.036	0.030	7.042	0.049	0.049	0.000	0.000	0.000	0.000
20	B	95	TYR	0	0.027	0.032	6.793	0.040	0.040	0.000	0.000	0.000	0.000
21	B	96	GLY	0	-0.002	-0.013	11.169	0.108	0.108	0.000	0.000	0.000	0.000
22	B	97	THR	0	-0.083	-0.067	12.115	0.102	0.102	0.000	0.000	0.000	0.000
23	B	98	ASN	0	-0.085	-0.048	12.179	-0.035	-0.035	0.000	0.000	0.000	0.000
24	B	99	ILE	0	-0.025	-0.016	10.452	0.031	0.031	0.000	0.000	0.000	0.000
25	B	100	ASP	-1	-0.826	-0.884	6.032	-2.232	-2.232	0.000	0.000	0.000	0.000
26	B	101	TYR	0	-0.004	-0.014	7.556	0.363	0.363	0.000	0.000	0.000	0.000
27	B	102	PRO	0	0.026	0.037	7.728	-0.425	-0.425	0.000	0.000	0.000	0.000
28	B	103	LEU	0	-0.035	-0.026	7.981	0.136	0.136	0.000	0.000	0.000	0.000
29	B	104	VAL	0	0.056	0.019	10.708	0.113	0.113	0.000	0.000	0.000	0.000
30	B	105	GLN	0	-0.070	-0.037	13.873	-0.013	-0.013	0.000	0.000	0.000	0.000
31	B	106	ALA	0	0.025	0.028	16.889	0.042	0.042	0.000	0.000	0.000	0.000
32	B	107	LYS	1	0.892	0.921	20.453	0.063	0.063	0.000	0.000	0.000	0.000
33	B	108	ASP	-1	-0.944	-0.986	23.586	-0.101	-0.101	0.000	0.000	0.000	0.000
34	B	109	ASN	0	-0.004	0.026	24.586	0.001	0.001	0.000	0.000	0.000	0.000
35	B	110	GLU	-1	-0.954	-0.973	22.942	-0.151	-0.151	0.000	0.000	0.000	0.000
36	B	120	GLU	-1	-0.955	-0.983	18.562	-0.015	-0.015	0.000	0.000	0.000	0.000
37	B	121	PHE	0	0.028	0.004	13.512	-0.001	-0.001	0.000	0.000	0.000	0.000
38	B	122	ALA	0	-0.019	-0.005	16.483	-0.042	-0.042	0.000	0.000	0.000	0.000
39	B	123	ALA	0	-0.011	0.011	16.288	-0.007	-0.007	0.000	0.000	0.000	0.000
40	B	124	THR	0	-0.077	-0.065	11.764	-0.031	-0.031	0.000	0.000	0.000	0.000
41	B	125	GLY	0	0.050	0.030	12.756	-0.095	-0.095	0.000	0.000	0.000	0.000
42	B	126	ALA	0	0.026	-0.001	12.813	-0.047	-0.047	0.000	0.000	0.000	0.000
43	B	127	ILE	0	-0.023	0.008	12.160	0.051	0.051	0.000	0.000	0.000	0.000
44	B	128	PHE	0	-0.016	-0.015	13.849	-0.008	-0.008	0.000	0.000	0.000	0.000
45	B	129	LEU	0	-0.006	-0.003	12.511	-0.011	-0.011	0.000	0.000	0.000	0.000
46	B	130	ASP	-1	-0.714	-0.813	16.526	-0.176	-0.176	0.000	0.000	0.000	0.000
47	B	131	ALA	0	-0.003	-0.004	19.652	-0.002	-0.002	0.000	0.000	0.000	0.000
48	B	132	ARG	1	0.799	0.860	21.745	0.208	0.208	0.000	0.000	0.000	0.000
49	B	133	ASN	0	-0.009	0.002	17.968	-0.013	-0.013	0.000	0.000	0.000	0.000
50	B	134	ASN	0	0.032	0.010	16.845	-0.002	-0.002	0.000	0.000	0.000	0.000
51	B	135	PRO	0	-0.008	-0.007	14.817	-0.042	-0.042	0.000	0.000	0.000	0.000
52	B	136	LYS	1	0.853	0.928	12.721	-0.030	-0.030	0.000	0.000	0.000	0.000
53	B	137	PHE	0	0.031	0.012	10.621	-0.044	-0.044	0.000	0.000	0.000	0.000
54	B	138	GLU	-1	-0.953	-0.973	14.256	-0.116	-0.116	0.000	0.000	0.000	0.000
55	B	139	ASP	-1	-0.823	-0.882	17.259	-0.203	-0.203	0.000	0.000	0.000	0.000
56	B	140	PHE	0	0.000	0.007	18.369	-0.035	-0.035	0.000	0.000	0.000	0.000
57	B	141	ASN	0	0.015	0.002	19.535	-0.028	-0.028	0.000	0.000	0.000	0.000
58	B	142	THR	0	-0.005	-0.008	14.994	0.034	0.034	0.000	0.000	0.000	0.000
59	B	143	ILE	0	-0.001	0.007	17.435	-0.049	-0.049	0.000	0.000	0.000	0.000
60	B	144	ILE	0	-0.031	-0.018	12.857	0.004	0.004	0.000	0.000	0.000	0.000
61	B	145	TYR	0	-0.016	-0.032	16.760	-0.006	-0.006	0.000	0.000	0.000	0.000
62	B	146	GLY	0	0.061	0.032	17.106	-0.037	-0.037	0.000	0.000	0.000	0.000
63	B	147	HIS	0	-0.011	0.007	17.850	0.024	0.024	0.000	0.000	0.000	0.000
64	B	148	HIS	0	0.011	-0.005	20.778	-0.022	-0.022	0.000	0.000	0.000	0.000
65	B	149	VAL	0	-0.021	0.020	22.091	0.018	0.018	0.000	0.000	0.000	0.000
66	B	150	GLU	-1	-0.913	-0.959	23.947	-0.120	-0.120	0.000	0.000	0.000	0.000
67	B	151	ASN	0	-0.101	-0.068	24.957	0.012	0.012	0.000	0.000	0.000	0.000
68	B	152	GLY	0	0.012	-0.025	22.409	0.009	0.009	0.000	0.000	0.000	0.000
69	B	153	VAL	0	0.009	0.019	17.449	-0.006	-0.006	0.000	0.000	0.000	0.000
70	B	154	MET	0	-0.049	-0.014	18.113	-0.037	-0.037	0.000	0.000	0.000	0.000
71	B	155	PHE	0	0.098	0.052	14.101	0.006	0.006	0.000	0.000	0.000	0.000
72	B	156	GLY	0	-0.026	-0.022	17.708	-0.013	-0.013	0.000	0.000	0.000	0.000
73	B	157	ASP	-1	-0.752	-0.891	16.175	-0.473	-0.473	0.000	0.000	0.000	0.000
74	B	158	VAL	0	0.004	0.007	16.819	0.000	0.000	0.000	0.000	0.000	0.000
75	B	159	ALA	0	0.045	0.018	18.872	0.015	0.015	0.000	0.000	0.000	0.000
76	B	160	LYS	1	0.882	0.953	19.897	0.375	0.375	0.000	0.000	0.000	0.000
77	B	161	PHE	0	-0.043	-0.017	15.666	0.004	0.004	0.000	0.000	0.000	0.000
78	B	162	ALA	0	0.062	0.029	21.669	0.010	0.010	0.000	0.000	0.000	0.000
79	B	163	ASP	-1	-0.910	-0.936	24.592	-0.231	-0.231	0.000	0.000	0.000	0.000
80	B	164	GLN	0	-0.006	-0.013	24.738	-0.004	-0.004	0.000	0.000	0.000	0.000
81	B	165	GLU	-1	-0.908	-0.957	25.230	-0.234	-0.234	0.000	0.000	0.000	0.000
82	B	166	PHE	0	-0.051	-0.032	17.786	-0.024	-0.024	0.000	0.000	0.000	0.000
83	B	167	PHE	0	-0.009	-0.010	20.402	-0.056	-0.056	0.000	0.000	0.000	0.000
84	B	168	ASP	-1	-0.882	-0.945	20.778	-0.314	-0.314	0.000	0.000	0.000	0.000
85	B	169	GLN	0	-0.095	-0.054	20.321	-0.021	-0.021	0.000	0.000	0.000	0.000
86	B	170	HIS	1	0.783	0.942	15.407	0.495	0.495	0.000	0.000	0.000	0.000
87	B	171	ARG	1	0.861	0.921	16.354	0.431	0.431	0.000	0.000	0.000	0.000
88	B	172	TYR	0	-0.011	-0.013	12.137	0.013	0.013	0.000	0.000	0.000	0.000
89	B	173	GLY	0	0.035	0.009	9.313	0.061	0.061	0.000	0.000	0.000	0.000
90	B	174	SER	0	-0.070	-0.014	3.974	0.353	0.420	-0.001	-0.009	-0.057	0.000
91	B	175	ILE	0	0.042	0.018	5.756	-0.055	-0.055	0.000	0.000	0.000	0.000
92	B	176	TYR	0	-0.001	0.013	1.938	-0.097	-1.642	9.945	-4.224	-4.178	-0.015
93	B	177	TYR	0	0.096	0.033	3.983	0.114	0.243	0.002	-0.109	-0.021	0.000
94	B	178	ASN	0	0.003	-0.001	7.225	0.192	0.192	0.000	0.000	0.000	0.000
95	B	179	GLY	0	0.001	0.011	6.479	0.017	0.017	0.000	0.000	0.000	0.000
96	B	180	VAL	0	-0.086	-0.041	6.193	0.347	0.347	0.000	0.000	0.000	0.000
97	B	181	GLU	-1	-0.858	-0.949	2.198	-17.363	-13.398	3.432	-3.399	-3.998	-0.047
98	B	182	LYS	1	0.860	0.939	5.265	0.922	0.928	-0.001	-0.008	0.003	0.000
99	B	183	GLY	0	0.041	0.022	7.322	-0.544	-0.544	0.000	0.000	0.000	0.000
100	B	184	LEU	0	-0.029	-0.006	9.304	0.143	0.143	0.000	0.000	0.000	0.000
101	B	185	GLU	-1	-0.816	-0.902	11.493	-0.485	-0.485	0.000	0.000	0.000	0.000
102	B	186	ILE	0	0.017	0.000	14.486	0.043	0.043	0.000	0.000	0.000	0.000
103	B	187	PHE	0	-0.013	-0.018	16.900	0.034	0.034	0.000	0.000	0.000	0.000
104	B	188	GLU	-1	-0.785	-0.919	20.400	-0.255	-0.255	0.000	0.000	0.000	0.000
105	B	189	MET	0	-0.059	-0.002	20.951	-0.040	-0.040	0.000	0.000	0.000	0.000
106	B	190	LEU	0	0.044	0.025	23.015	0.028	0.028	0.000	0.000	0.000	0.000
107	B	191	GLU	-1	-0.915	-0.962	24.916	-0.222	-0.222	0.000	0.000	0.000	0.000
108	B	192	VAL	0	0.014	0.014	26.513	0.011	0.011	0.000	0.000	0.000	0.000
109	B	193	ASP	-1	-0.774	-0.904	29.028	-0.160	-0.160	0.000	0.000	0.000	0.000
110	B	194	ALA	0	-0.053	-0.040	28.259	-0.008	-0.008	0.000	0.000	0.000	0.000
111	B	195	TYR	0	-0.109	-0.051	29.106	-0.003	-0.003	0.000	0.000	0.000	0.000
112	B	196	ASP	-1	-0.815	-0.907	29.774	-0.169	-0.169	0.000	0.000	0.000	0.000
113	B	197	PHE	0	-0.021	-0.038	29.423	-0.010	-0.010	0.000	0.000	0.000	0.000
114	B	198	ASN	0	-0.062	-0.010	29.911	0.004	0.004	0.000	0.000	0.000	0.000
115	B	199	ILE	0	0.020	0.024	25.199	-0.007	-0.007	0.000	0.000	0.000	0.000
116	B	200	TYR	0	-0.038	-0.034	23.164	-0.019	-0.019	0.000	0.000	0.000	0.000
117	B	201	ASP	-1	-0.956	-0.968	25.895	-0.152	-0.152	0.000	0.000	0.000	0.000
118	B	202	PRO	0	-0.039	-0.011	22.147	-0.009	-0.009	0.000	0.000	0.000	0.000
119	B	203	GLY	0	0.018	0.007	22.268	0.019	0.019	0.000	0.000	0.000	0.000
120	B	204	ILE	0	-0.006	0.020	23.187	0.028	0.028	0.000	0.000	0.000	0.000
121	B	205	GLN	0	-0.002	-0.006	25.171	-0.003	-0.003	0.000	0.000	0.000	0.000
122	B	206	GLY	0	-0.022	-0.022	27.484	0.008	0.008	0.000	0.000	0.000	0.000
123	B	207	GLU	-1	-0.885	-0.944	28.796	-0.135	-0.135	0.000	0.000	0.000	0.000
124	B	208	ASP	-1	-0.871	-0.940	29.863	-0.120	-0.120	0.000	0.000	0.000	0.000
125	B	209	ARG	1	0.857	0.934	30.133	0.116	0.116	0.000	0.000	0.000	0.000
126	B	210	GLN	0	-0.015	-0.020	24.833	-0.002	-0.002	0.000	0.000	0.000	0.000
127	B	211	GLN	0	-0.013	-0.022	27.629	-0.014	-0.014	0.000	0.000	0.000	0.000
128	B	212	ALA	0	-0.008	0.002	29.458	-0.006	-0.006	0.000	0.000	0.000	0.000
129	B	213	TYR	0	-0.051	-0.046	23.662	-0.013	-0.013	0.000	0.000	0.000	0.000
130	B	214	LEU	0	0.003	-0.003	23.647	-0.014	-0.014	0.000	0.000	0.000	0.000
131	B	215	ASP	-1	-0.855	-0.925	27.273	-0.179	-0.179	0.000	0.000	0.000	0.000
132	B	216	HIS	0	-0.043	-0.017	30.132	0.006	0.006	0.000	0.000	0.000	0.000
133	B	217	LEU	0	0.004	0.004	23.101	-0.002	-0.002	0.000	0.000	0.000	0.000
134	B	218	LEU	0	0.045	0.026	25.038	-0.004	-0.004	0.000	0.000	0.000	0.000
135	B	219	SER	0	-0.190	-0.095	28.235	0.007	0.007	0.000	0.000	0.000	0.000
136	B	220	VAL	0	-0.028	-0.012	28.937	0.011	0.011	0.000	0.000	0.000	0.000
137	B	221	ALA	0	-0.033	0.009	26.995	-0.005	-0.005	0.000	0.000	0.000	0.000
138	B	222	MET	0	-0.078	-0.035	27.161	0.012	0.012	0.000	0.000	0.000	0.000
139	B	223	HIS	0	-0.055	-0.030	24.589	0.008	0.008	0.000	0.000	0.000	0.000
140	B	224	LYS	1	0.956	0.967	24.376	0.202	0.202	0.000	0.000	0.000	0.000
141	B	225	ARG	1	0.774	0.889	19.459	0.440	0.440	0.000	0.000	0.000	0.000
142	B	226	ASP	-1	-0.939	-0.964	24.399	-0.228	-0.228	0.000	0.000	0.000	0.000
143	B	227	ILE	0	-0.018	-0.011	19.653	-0.003	-0.003	0.000	0.000	0.000	0.000
144	B	228	SER	0	-0.064	-0.035	22.657	0.015	0.015	0.000	0.000	0.000	0.000
145	B	229	LEU	0	0.043	0.024	20.802	-0.032	-0.032	0.000	0.000	0.000	0.000
146	B	230	SER	0	-0.004	0.017	23.441	0.031	0.031	0.000	0.000	0.000	0.000
147	B	231	PRO	0	0.044	0.008	23.462	-0.022	-0.022	0.000	0.000	0.000	0.000
148	B	232	SER	0	-0.083	-0.039	23.516	0.004	0.004	0.000	0.000	0.000	0.000
149	B	233	ASP	-1	-0.865	-0.922	19.442	-0.314	-0.314	0.000	0.000	0.000	0.000
150	B	234	ARG	1	0.871	0.911	12.755	0.456	0.456	0.000	0.000	0.000	0.000
151	B	235	ILE	0	-0.011	-0.002	16.708	-0.061	-0.061	0.000	0.000	0.000	0.000
152	B	236	ILE	0	-0.010	-0.007	11.925	0.007	0.007	0.000	0.000	0.000	0.000
153	B	237	LEU	0	0.010	0.015	16.158	-0.014	-0.014	0.000	0.000	0.000	0.000
154	B	238	LEU	0	-0.010	0.000	13.423	-0.007	-0.007	0.000	0.000	0.000	0.000
155	B	239	SER	0	0.040	0.022	17.055	0.042	0.042	0.000	0.000	0.000	0.000
156	B	240	THR	0	-0.027	-0.033	19.252	-0.005	-0.005	0.000	0.000	0.000	0.000
157	B	241	CYS	0	-0.055	-0.027	21.226	0.019	0.019	0.000	0.000	0.000	0.000
158	B	242	PHE	0	-0.005	0.011	24.351	-0.015	-0.015	0.000	0.000	0.000	0.000
159	B	243	LEU	0	-0.003	-0.024	25.502	0.015	0.015	0.000	0.000	0.000	0.000
160	B	244	ASP	-1	-0.932	-0.952	28.746	-0.168	-0.168	0.000	0.000	0.000	0.000
161	B	245	VAL	0	-0.027	0.000	30.889	0.014	0.014	0.000	0.000	0.000	0.000
162	B	246	THR	0	-0.010	-0.011	31.370	-0.004	-0.004	0.000	0.000	0.000	0.000
163	B	247	ASN	0	-0.054	-0.029	30.822	0.001	0.001	0.000	0.000	0.000	0.000
164	B	248	GLY	0	0.086	0.057	29.741	-0.004	-0.004	0.000	0.000	0.000	0.000
165	B	249	ARG	1	0.839	0.918	24.452	0.217	0.217	0.000	0.000	0.000	0.000
166	B	250	HIS	0	0.044	0.027	22.589	0.001	0.001	0.000	0.000	0.000	0.000
167	B	251	ILE	0	0.001	-0.009	20.502	-0.029	-0.029	0.000	0.000	0.000	0.000
168	B	252	VAL	0	-0.017	0.002	16.415	0.015	0.015	0.000	0.000	0.000	0.000
169	B	253	VAL	0	0.031	0.004	18.149	-0.037	-0.037	0.000	0.000	0.000	0.000
170	B	254	ALA	0	-0.011	-0.009	14.449	-0.010	-0.010	0.000	0.000	0.000	0.000
171	B	255	LYS	1	0.893	0.947	16.384	0.402	0.402	0.000	0.000	0.000	0.000
172	B	256	ILE	0	-0.023	-0.017	11.063	-0.102	-0.102	0.000	0.000	0.000	0.000
173	B	257	THR	0	-0.011	-0.009	12.472	0.091	0.091	0.000	0.000	0.000	0.000
174	B	258	ASP	-1	-0.935	-0.971	11.969	-0.472	-0.472	0.000	0.000	0.000	0.000
175	B	259	THR	0	-0.044	-0.019	9.660	-0.066	-0.066	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:76:SER)