FMO DATABASE

FMODB ID: 3JK3L

Calculation Name: 3M3I-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3M3I

Chain ID: A

ChEMBL ID:

UniProt ID: E9AES8

Base Structure: X-ray

Registration Date: 2023-09-22

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	177
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1933966.654098
FMO2-HF: Nuclear repulsion	1862723.929573
FMO2-HF: Total energy	-71242.724525
FMO2-MP2: Total energy	-71450.505046

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:10:GLN)

Summations of interaction energy for fragment #1(A:10: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.
-13.329	-8.482	1.543	-2.442	-3.95	-0.002

Interaction energy analysis for fragmet #1(A:10:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.042 / q_NPA : 0.022

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	12	THR	0	0.033	-0.002	2.833	-5.080	-1.713	0.597	-1.908	-2.057	-0.003
4	A	13	ALA	0	0.076	0.030	4.935	1.076	1.158	-0.001	-0.004	-0.077	0.000
5	A	14	GLU	-1	-0.817	-0.904	8.536	-1.690	-1.690	0.000	0.000	0.000	0.000
6	A	15	PHE	0	-0.042	-0.021	7.453	0.346	0.346	0.000	0.000	0.000	0.000
7	A	16	TRP	0	0.039	-0.005	5.742	0.234	0.234	0.000	0.000	0.000	0.000
8	A	17	ILE	0	0.031	0.023	10.856	0.099	0.099	0.000	0.000	0.000	0.000
9	A	18	LYS	1	0.939	0.972	12.937	0.283	0.283	0.000	0.000	0.000	0.000
10	A	19	ARG	1	0.832	0.914	9.999	-0.361	-0.361	0.000	0.000	0.000	0.000
11	A	20	LEU	0	-0.008	0.010	13.000	0.078	0.078	0.000	0.000	0.000	0.000
12	A	21	GLN	0	-0.049	-0.022	16.135	-0.011	-0.011	0.000	0.000	0.000	0.000
13	A	22	LEU	0	-0.048	0.007	14.091	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	23	VAL	0	0.008	-0.002	17.997	-0.051	-0.051	0.000	0.000	0.000	0.000
15	A	24	PRO	0	0.002	-0.013	20.111	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	25	HIS	0	0.044	0.045	20.832	0.030	0.030	0.000	0.000	0.000	0.000
17	A	26	PRO	0	0.018	0.008	22.599	-0.034	-0.034	0.000	0.000	0.000	0.000
18	A	27	GLU	-1	-0.771	-0.852	21.600	-0.289	-0.289	0.000	0.000	0.000	0.000
19	A	28	GLY	0	-0.011	0.022	21.028	-0.028	-0.028	0.000	0.000	0.000	0.000
20	A	29	GLY	0	0.059	0.031	16.738	0.030	0.030	0.000	0.000	0.000	0.000
21	A	30	TYR	0	-0.060	-0.044	14.639	0.060	0.060	0.000	0.000	0.000	0.000
22	A	31	TYR	0	-0.025	-0.019	16.916	0.017	0.017	0.000	0.000	0.000	0.000
23	A	32	SER	0	0.027	0.014	18.928	0.001	0.001	0.000	0.000	0.000	0.000
24	A	33	GLU	-1	-0.816	-0.898	21.054	-0.041	-0.041	0.000	0.000	0.000	0.000
25	A	34	VAL	0	-0.033	-0.003	20.319	0.014	0.014	0.000	0.000	0.000	0.000
26	A	35	VAL	0	-0.022	-0.013	23.585	0.010	0.010	0.000	0.000	0.000	0.000
27	A	36	ARG	1	0.859	0.901	26.885	0.014	0.014	0.000	0.000	0.000	0.000
28	A	37	SER	0	-0.065	-0.015	30.000	0.010	0.010	0.000	0.000	0.000	0.000
29	A	38	ALA	0	0.028	0.016	32.747	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	39	HIS	0	0.039	0.022	35.942	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	40	LYS	1	0.895	0.946	36.246	-0.017	-0.017	0.000	0.000	0.000	0.000
32	A	41	VAL	0	0.014	0.008	36.292	0.005	0.005	0.000	0.000	0.000	0.000
33	A	42	ASP	-1	-0.829	-0.905	39.231	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	43	ASN	0	-0.003	-0.022	36.041	0.008	0.008	0.000	0.000	0.000	0.000
35	A	44	GLU	-1	-0.792	-0.888	35.179	-0.032	-0.032	0.000	0.000	0.000	0.000
36	A	45	GLU	-1	-0.915	-0.944	37.867	-0.073	-0.073	0.000	0.000	0.000	0.000
37	A	46	GLY	0	-0.030	-0.006	41.098	0.000	0.000	0.000	0.000	0.000	0.000
38	A	47	ASN	0	-0.045	-0.018	39.054	0.005	0.005	0.000	0.000	0.000	0.000
39	A	48	ARG	1	0.797	0.889	39.458	0.005	0.005	0.000	0.000	0.000	0.000
40	A	49	ARG	1	0.806	0.873	34.748	0.046	0.046	0.000	0.000	0.000	0.000
41	A	50	HIS	0	-0.004	-0.011	32.577	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	51	ALA	0	0.008	0.004	34.050	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	52	TYR	0	0.047	0.026	28.256	0.002	0.002	0.000	0.000	0.000	0.000
44	A	53	THR	0	-0.018	-0.009	27.295	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	54	THR	0	-0.019	0.001	22.985	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	55	ILE	0	0.036	0.019	19.919	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	56	TYR	0	-0.007	0.009	15.783	0.069	0.069	0.000	0.000	0.000	0.000
48	A	57	PHE	0	0.032	-0.007	15.749	-0.046	-0.046	0.000	0.000	0.000	0.000
49	A	58	LEU	0	-0.031	-0.008	9.907	0.036	0.036	0.000	0.000	0.000	0.000
50	A	59	CYS	0	-0.032	0.026	12.127	-0.015	-0.015	0.000	0.000	0.000	0.000
51	A	60	THR	0	0.037	-0.006	10.651	-0.152	-0.152	0.000	0.000	0.000	0.000
52	A	61	PRO	0	0.008	0.008	10.581	0.189	0.189	0.000	0.000	0.000	0.000
53	A	62	GLU	-1	-0.956	-0.965	13.636	-1.133	-1.133	0.000	0.000	0.000	0.000
54	A	63	SER	0	-0.076	-0.029	15.204	0.163	0.163	0.000	0.000	0.000	0.000
55	A	64	PRO	0	0.054	0.009	16.207	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	65	SER	0	-0.113	-0.073	17.771	0.057	0.057	0.000	0.000	0.000	0.000
57	A	66	HIS	1	0.885	0.910	20.078	0.470	0.470	0.000	0.000	0.000	0.000
58	A	67	LEU	0	-0.038	-0.021	23.450	0.027	0.027	0.000	0.000	0.000	0.000
59	A	68	HIS	1	0.836	0.920	22.798	0.272	0.272	0.000	0.000	0.000	0.000
60	A	69	ARG	1	0.837	0.914	27.803	0.146	0.146	0.000	0.000	0.000	0.000
61	A	70	LEU	0	0.039	0.028	26.347	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	71	CYS	0	-0.053	0.002	30.637	0.001	0.001	0.000	0.000	0.000	0.000
63	A	72	SER	0	-0.008	-0.041	31.337	0.003	0.003	0.000	0.000	0.000	0.000
64	A	73	ASP	-1	-0.810	-0.911	28.752	-0.058	-0.058	0.000	0.000	0.000	0.000
65	A	74	GLU	-1	-0.859	-0.942	23.196	-0.126	-0.126	0.000	0.000	0.000	0.000
66	A	75	THR	0	-0.059	-0.033	22.043	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	76	TRP	0	-0.027	-0.028	16.937	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	77	MET	0	-0.020	-0.023	17.121	0.005	0.005	0.000	0.000	0.000	0.000
69	A	78	TYR	0	-0.040	-0.031	7.040	0.312	0.312	0.000	0.000	0.000	0.000
70	A	79	HIS	0	-0.062	-0.027	11.631	0.171	0.171	0.000	0.000	0.000	0.000
71	A	80	ALA	0	-0.018	-0.018	6.601	0.520	0.520	0.000	0.000	0.000	0.000
72	A	81	GLY	0	0.009	0.018	4.171	-0.469	-0.406	-0.001	-0.005	-0.057	0.000
73	A	82	ASP	-1	-0.729	-0.836	5.225	-4.484	-4.437	-0.001	0.000	-0.046	0.000
74	A	83	PRO	0	-0.015	0.006	7.043	0.487	0.487	0.000	0.000	0.000	0.000
75	A	84	LEU	0	0.003	0.002	10.713	-0.151	-0.151	0.000	0.000	0.000	0.000
76	A	85	GLN	0	0.030	0.022	13.022	0.164	0.164	0.000	0.000	0.000	0.000
77	A	86	LEU	0	-0.005	0.003	15.913	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	87	HIS	0	-0.016	0.006	18.990	0.055	0.055	0.000	0.000	0.000	0.000
79	A	88	VAL	0	0.039	0.008	22.189	0.012	0.012	0.000	0.000	0.000	0.000
80	A	89	ILE	0	-0.013	-0.004	25.337	0.003	0.003	0.000	0.000	0.000	0.000
81	A	90	LEU	0	0.020	0.013	27.923	0.007	0.007	0.000	0.000	0.000	0.000
82	A	91	LYS	1	0.963	0.987	30.992	0.091	0.091	0.000	0.000	0.000	0.000
83	A	92	ASP	-1	-0.777	-0.872	34.399	-0.081	-0.081	0.000	0.000	0.000	0.000
84	A	93	PRO	0	0.022	-0.006	33.254	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	94	GLN	0	0.027	0.008	32.969	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	95	ASP	-1	-0.761	-0.845	27.692	-0.107	-0.107	0.000	0.000	0.000	0.000
87	A	96	GLU	-1	-0.906	-0.951	30.242	-0.048	-0.048	0.000	0.000	0.000	0.000
88	A	97	ASP	-1	-0.948	-0.969	32.844	-0.028	-0.028	0.000	0.000	0.000	0.000
89	A	98	ARG	1	0.830	0.940	25.970	0.056	0.056	0.000	0.000	0.000	0.000
90	A	117	ARG	1	0.981	0.989	42.743	0.060	0.060	0.000	0.000	0.000	0.000
91	A	118	PRO	0	-0.018	-0.017	41.238	0.000	0.000	0.000	0.000	0.000	0.000
92	A	119	LYS	1	0.828	0.894	37.543	0.082	0.082	0.000	0.000	0.000	0.000
93	A	120	TYR	0	-0.057	-0.043	32.649	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	121	GLN	0	-0.012	-0.007	34.150	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	122	VAL	0	-0.014	-0.006	30.423	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	123	TYR	0	-0.011	-0.012	22.899	0.003	0.003	0.000	0.000	0.000	0.000
97	A	124	ARG	1	0.789	0.863	25.282	0.131	0.131	0.000	0.000	0.000	0.000
98	A	125	ARG	1	0.866	0.939	16.174	0.554	0.554	0.000	0.000	0.000	0.000
99	A	126	VAL	0	-0.002	-0.010	18.951	0.034	0.034	0.000	0.000	0.000	0.000
100	A	127	LEU	0	-0.013	0.007	14.363	-0.057	-0.057	0.000	0.000	0.000	0.000
101	A	128	VAL	0	0.017	0.012	14.387	0.078	0.078	0.000	0.000	0.000	0.000
102	A	129	GLY	0	0.015	-0.012	11.734	-0.131	-0.131	0.000	0.000	0.000	0.000
103	A	130	ALA	0	0.008	-0.002	10.639	0.124	0.124	0.000	0.000	0.000	0.000
104	A	131	ARG	1	0.782	0.903	7.936	1.035	1.035	0.000	0.000	0.000	0.000
105	A	132	VAL	0	0.023	0.005	13.519	-0.086	-0.086	0.000	0.000	0.000	0.000
106	A	133	GLU	-1	-0.851	-0.912	14.786	0.057	0.057	0.000	0.000	0.000	0.000
107	A	134	ARG	1	0.792	0.876	12.093	0.202	0.202	0.000	0.000	0.000	0.000
108	A	135	GLY	0	0.000	0.008	17.592	-0.050	-0.050	0.000	0.000	0.000	0.000
109	A	136	GLU	-1	-0.817	-0.910	11.820	-0.447	-0.447	0.000	0.000	0.000	0.000
110	A	137	LEU	0	-0.030	-0.020	16.044	0.086	0.086	0.000	0.000	0.000	0.000
111	A	138	LEU	0	0.022	0.009	13.971	-0.024	-0.024	0.000	0.000	0.000	0.000
112	A	139	GLN	0	-0.044	-0.029	16.511	0.006	0.006	0.000	0.000	0.000	0.000
113	A	140	TYR	0	-0.017	-0.032	19.468	-0.022	-0.022	0.000	0.000	0.000	0.000
114	A	141	THR	0	0.002	0.008	21.709	0.009	0.009	0.000	0.000	0.000	0.000
115	A	142	VAL	0	0.002	0.012	23.071	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	143	PRO	0	0.013	0.007	25.748	0.011	0.011	0.000	0.000	0.000	0.000
117	A	144	GLY	0	0.040	0.023	29.607	-0.016	-0.016	0.000	0.000	0.000	0.000
118	A	145	GLY	0	-0.049	-0.028	31.747	0.001	0.001	0.000	0.000	0.000	0.000
119	A	146	ALA	0	-0.028	-0.001	28.624	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	147	ILE	0	-0.021	-0.005	28.565	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	148	PHE	0	-0.037	-0.022	22.762	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	149	GLY	0	0.075	0.042	22.115	0.005	0.005	0.000	0.000	0.000	0.000
123	A	150	SER	0	-0.006	-0.006	16.845	-0.012	-0.012	0.000	0.000	0.000	0.000
124	A	151	SER	0	0.037	0.003	15.806	-0.024	-0.024	0.000	0.000	0.000	0.000
125	A	152	VAL	0	0.015	-0.001	9.217	0.058	0.058	0.000	0.000	0.000	0.000
126	A	153	ALA	0	0.010	0.018	11.745	0.073	0.073	0.000	0.000	0.000	0.000
127	A	154	ALA	0	-0.003	-0.017	10.466	-0.317	-0.317	0.000	0.000	0.000	0.000
128	A	155	ASP	-1	-0.925	-0.958	10.375	-1.569	-1.569	0.000	0.000	0.000	0.000
129	A	156	GLY	0	0.034	0.019	11.323	0.107	0.107	0.000	0.000	0.000	0.000
130	A	157	ALA	0	-0.047	-0.038	10.118	-0.267	-0.267	0.000	0.000	0.000	0.000
131	A	158	ASP	-1	-0.840	-0.922	9.803	-0.975	-0.975	0.000	0.000	0.000	0.000
132	A	159	GLY	0	0.004	0.006	8.464	0.050	0.050	0.000	0.000	0.000	0.000
133	A	160	GLN	0	-0.061	-0.034	5.251	0.695	0.695	0.000	0.000	0.000	0.000
134	A	161	ALA	0	-0.084	-0.047	2.339	-4.873	-3.887	0.926	-0.647	-1.266	0.000
135	A	162	GLY	0	0.024	0.019	3.256	1.348	1.129	0.015	0.325	-0.121	0.000
136	A	163	TYR	0	-0.066	-0.047	3.636	0.650	1.171	0.008	-0.203	-0.326	0.001
137	A	164	SER	0	-0.012	-0.006	6.840	-0.248	-0.248	0.000	0.000	0.000	0.000
138	A	165	LEU	0	-0.030	-0.014	9.049	0.061	0.061	0.000	0.000	0.000	0.000
139	A	166	VAL	0	0.050	0.015	10.649	0.152	0.152	0.000	0.000	0.000	0.000
140	A	167	SER	0	-0.002	-0.008	13.854	0.043	0.043	0.000	0.000	0.000	0.000
141	A	168	CYS	0	-0.030	0.008	17.406	-0.013	-0.013	0.000	0.000	0.000	0.000
142	A	169	ILE	0	0.001	-0.018	20.568	0.026	0.026	0.000	0.000	0.000	0.000
143	A	170	VAL	0	0.016	0.028	24.084	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	171	SER	0	-0.043	-0.049	27.206	0.020	0.020	0.000	0.000	0.000	0.000
145	A	172	PRO	0	0.030	0.012	30.353	0.000	0.000	0.000	0.000	0.000	0.000
146	A	173	GLY	0	-0.061	-0.014	30.442	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	174	PHE	0	0.031	0.004	28.076	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	175	ASP	-1	-0.822	-0.904	30.212	-0.057	-0.057	0.000	0.000	0.000	0.000
149	A	176	TYR	0	0.024	0.007	26.545	-0.011	-0.011	0.000	0.000	0.000	0.000
150	A	177	ARG	1	0.770	0.861	32.192	0.053	0.053	0.000	0.000	0.000	0.000
151	A	178	ASP	-1	-0.756	-0.832	33.166	-0.070	-0.070	0.000	0.000	0.000	0.000
152	A	179	PHE	0	-0.045	-0.020	26.001	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	180	GLU	-1	-0.836	-0.894	31.213	-0.147	-0.147	0.000	0.000	0.000	0.000
154	A	181	ILE	0	-0.019	-0.017	26.638	-0.012	-0.012	0.000	0.000	0.000	0.000
155	A	182	PHE	0	-0.026	-0.011	29.373	0.011	0.011	0.000	0.000	0.000	0.000
156	A	183	THR	0	-0.002	-0.013	29.740	-0.019	-0.019	0.000	0.000	0.000	0.000
157	A	184	GLN	0	-0.010	-0.017	27.690	0.026	0.026	0.000	0.000	0.000	0.000
158	A	185	ALA	0	0.033	0.010	32.070	0.012	0.012	0.000	0.000	0.000	0.000
159	A	186	GLN	0	0.023	0.018	34.380	0.000	0.000	0.000	0.000	0.000	0.000
160	A	187	LEU	0	0.008	0.001	30.495	0.011	0.011	0.000	0.000	0.000	0.000
161	A	188	MET	0	-0.039	-0.006	34.211	0.003	0.003	0.000	0.000	0.000	0.000
162	A	189	GLU	-1	-0.927	-0.953	36.346	-0.150	-0.150	0.000	0.000	0.000	0.000
163	A	190	LEU	0	-0.095	-0.040	37.311	0.012	0.012	0.000	0.000	0.000	0.000
164	A	191	TYR	0	-0.046	-0.034	34.176	0.009	0.009	0.000	0.000	0.000	0.000
165	A	192	PRO	0	0.087	0.040	34.717	-0.014	-0.014	0.000	0.000	0.000	0.000
166	A	193	GLN	0	-0.023	-0.013	34.507	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	194	HIS	0	-0.035	-0.019	30.448	-0.017	-0.017	0.000	0.000	0.000	0.000
168	A	195	GLU	-1	-0.791	-0.892	30.252	-0.274	-0.274	0.000	0.000	0.000	0.000
169	A	196	ALA	0	-0.016	-0.010	27.786	-0.018	-0.018	0.000	0.000	0.000	0.000
170	A	197	VAL	0	0.004	0.003	24.436	-0.034	-0.034	0.000	0.000	0.000	0.000
171	A	198	ILE	0	0.002	-0.007	26.268	-0.021	-0.021	0.000	0.000	0.000	0.000
172	A	199	LYS	1	0.842	0.897	27.968	0.255	0.255	0.000	0.000	0.000	0.000
173	A	200	GLN	0	-0.067	-0.006	21.293	-0.057	-0.057	0.000	0.000	0.000	0.000
174	A	201	MET	0	-0.013	0.005	19.697	-0.059	-0.059	0.000	0.000	0.000	0.000
175	A	202	ALA	0	-0.014	0.008	24.162	0.007	0.007	0.000	0.000	0.000	0.000
176	A	203	TYR	0	-0.037	-0.026	24.606	-0.037	-0.037	0.000	0.000	0.000	0.000
177	A	204	GLU	-1	-0.917	-0.958	28.063	-0.256	-0.256	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:GLN)