FMO DATABASE

FMODB ID: NNZVQ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1928698.847388
FMO2-HF: Nuclear repulsion	1857457.127824
FMO2-HF: Total energy	-71241.719565
FMO2-MP2: Total energy	-71449.306931

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.
-14.546	-10.894	2.034	-2.09	-3.592	-0.006

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 : -0.008 / q_NPA : -0.011

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	0.055	0.026	2.853	-8.108	-5.548	1.121	-1.673	-2.008	-0.006
4	A	13	ALA	0	0.080	0.026	5.271	1.597	1.689	-0.001	-0.004	-0.086	0.000
5	A	14	GLU	-1	-0.896	-0.945	8.493	-1.045	-1.045	0.000	0.000	0.000	0.000
6	A	15	PHE	0	-0.034	-0.021	7.938	0.668	0.668	0.000	0.000	0.000	0.000
7	A	16	TRP	0	0.026	-0.010	6.302	0.660	0.660	0.000	0.000	0.000	0.000
8	A	17	ILE	0	0.026	0.030	11.181	0.170	0.170	0.000	0.000	0.000	0.000
9	A	18	LYS	1	0.957	0.979	13.121	-0.013	-0.013	0.000	0.000	0.000	0.000
10	A	19	ARG	1	0.833	0.912	10.852	-0.880	-0.880	0.000	0.000	0.000	0.000
11	A	20	LEU	0	-0.006	0.010	13.148	0.099	0.099	0.000	0.000	0.000	0.000
12	A	21	GLN	0	-0.057	-0.027	16.427	-0.012	-0.012	0.000	0.000	0.000	0.000
13	A	22	LEU	0	-0.048	0.005	13.640	-0.018	-0.018	0.000	0.000	0.000	0.000
14	A	23	VAL	0	-0.013	-0.013	17.897	-0.044	-0.044	0.000	0.000	0.000	0.000
15	A	24	PRO	0	0.011	-0.006	19.709	-0.018	-0.018	0.000	0.000	0.000	0.000
16	A	25	HIS	0	0.046	0.030	20.746	0.039	0.039	0.000	0.000	0.000	0.000
17	A	26	PRO	0	-0.006	-0.003	22.428	-0.036	-0.036	0.000	0.000	0.000	0.000
18	A	27	GLU	-1	-0.785	-0.850	21.326	-0.378	-0.378	0.000	0.000	0.000	0.000
19	A	28	GLY	0	0.003	0.027	20.621	-0.030	-0.030	0.000	0.000	0.000	0.000
20	A	29	GLY	0	0.017	0.014	16.489	0.037	0.037	0.000	0.000	0.000	0.000
21	A	30	TYR	0	-0.044	-0.046	14.711	0.009	0.009	0.000	0.000	0.000	0.000
22	A	31	TYR	0	-0.024	-0.022	17.002	0.039	0.039	0.000	0.000	0.000	0.000
23	A	32	SER	0	0.042	0.026	18.797	0.006	0.006	0.000	0.000	0.000	0.000
24	A	33	GLU	-1	-0.895	-0.948	20.986	-0.038	-0.038	0.000	0.000	0.000	0.000
25	A	34	VAL	0	-0.032	0.007	20.407	0.024	0.024	0.000	0.000	0.000	0.000
26	A	35	VAL	0	-0.029	-0.021	23.610	0.013	0.013	0.000	0.000	0.000	0.000
27	A	36	ARG	1	0.975	0.980	26.726	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	37	SER	0	-0.057	0.000	29.777	0.015	0.015	0.000	0.000	0.000	0.000
29	A	38	ALA	0	0.032	0.007	32.321	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	39	HIS	0	-0.025	0.007	35.616	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	40	LYS	1	0.958	0.962	36.141	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	41	VAL	0	-0.025	-0.016	36.145	0.006	0.006	0.000	0.000	0.000	0.000
33	A	42	ASP	-1	-0.856	-0.937	38.966	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	43	ASN	0	0.008	-0.001	36.152	0.009	0.009	0.000	0.000	0.000	0.000
35	A	44	GLU	-1	-0.774	-0.904	34.460	-0.035	-0.035	0.000	0.000	0.000	0.000
36	A	45	GLU	-1	-0.976	-0.981	38.012	-0.082	-0.082	0.000	0.000	0.000	0.000
37	A	46	GLY	0	-0.024	0.000	40.713	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	47	ASN	0	-0.042	-0.006	39.013	0.008	0.008	0.000	0.000	0.000	0.000
39	A	48	ARG	1	0.893	0.948	39.502	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	49	ARG	1	0.787	0.878	34.297	0.047	0.047	0.000	0.000	0.000	0.000
41	A	50	HIS	0	-0.029	-0.018	32.414	0.000	0.000	0.000	0.000	0.000	0.000
42	A	51	ALA	0	0.016	0.009	33.342	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	52	TYR	0	0.051	0.027	27.333	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	53	THR	0	-0.003	0.005	27.073	0.002	0.002	0.000	0.000	0.000	0.000
45	A	54	THR	0	-0.033	-0.008	22.669	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	55	ILE	0	0.037	0.011	19.883	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	56	TYR	0	-0.015	0.001	15.660	0.070	0.070	0.000	0.000	0.000	0.000
48	A	57	PHE	0	0.049	0.013	15.797	-0.049	-0.049	0.000	0.000	0.000	0.000
49	A	58	LEU	0	-0.013	0.001	9.813	-0.031	-0.031	0.000	0.000	0.000	0.000
50	A	59	CYS	0	-0.020	0.027	12.044	0.100	0.100	0.000	0.000	0.000	0.000
51	A	60	THR	0	0.026	-0.009	10.140	-0.216	-0.216	0.000	0.000	0.000	0.000
52	A	61	PRO	0	0.017	0.001	10.293	0.227	0.227	0.000	0.000	0.000	0.000
53	A	62	GLU	-1	-0.947	-0.967	13.435	-1.190	-1.190	0.000	0.000	0.000	0.000
54	A	63	SER	0	-0.064	-0.018	15.012	0.187	0.187	0.000	0.000	0.000	0.000
55	A	64	PRO	0	0.012	0.001	16.340	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	65	SER	0	-0.098	-0.071	17.808	0.058	0.058	0.000	0.000	0.000	0.000
57	A	66	HIS	1	0.885	0.914	20.184	0.553	0.553	0.000	0.000	0.000	0.000
58	A	67	LEU	0	-0.023	-0.014	23.568	0.030	0.030	0.000	0.000	0.000	0.000
59	A	68	HIS	1	0.895	0.952	22.772	0.322	0.322	0.000	0.000	0.000	0.000
60	A	69	ARG	1	0.860	0.936	27.776	0.160	0.160	0.000	0.000	0.000	0.000
61	A	70	LEU	0	0.013	0.028	25.989	0.001	0.001	0.000	0.000	0.000	0.000
62	A	71	CYS	0	-0.036	-0.041	30.444	0.001	0.001	0.000	0.000	0.000	0.000
63	A	72	SER	0	-0.016	0.009	30.851	0.010	0.010	0.000	0.000	0.000	0.000
64	A	73	ASP	-1	-0.836	-0.920	28.268	-0.056	-0.056	0.000	0.000	0.000	0.000
65	A	74	GLU	-1	-0.868	-0.965	22.827	-0.176	-0.176	0.000	0.000	0.000	0.000
66	A	75	THR	0	-0.078	-0.045	21.874	-0.015	-0.015	0.000	0.000	0.000	0.000
67	A	76	TRP	0	-0.008	-0.018	16.838	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	77	MET	0	-0.018	-0.025	17.027	0.014	0.014	0.000	0.000	0.000	0.000
69	A	78	TYR	0	-0.036	-0.037	7.253	0.295	0.295	0.000	0.000	0.000	0.000
70	A	79	HIS	0	-0.067	-0.029	11.554	0.223	0.223	0.000	0.000	0.000	0.000
71	A	80	ALA	0	-0.031	-0.030	6.444	0.539	0.539	0.000	0.000	0.000	0.000
72	A	81	GLY	0	-0.005	0.012	4.005	-0.626	-0.565	-0.001	-0.008	-0.051	0.000
73	A	82	ASP	-1	-0.719	-0.856	5.093	-3.368	-3.306	-0.001	0.000	-0.061	0.000
74	A	83	PRO	0	-0.020	-0.011	7.186	0.330	0.330	0.000	0.000	0.000	0.000
75	A	84	LEU	0	0.000	0.012	10.856	-0.231	-0.231	0.000	0.000	0.000	0.000
76	A	85	GLN	0	-0.013	-0.006	13.228	0.224	0.224	0.000	0.000	0.000	0.000
77	A	86	LEU	0	0.009	0.000	16.337	-0.031	-0.031	0.000	0.000	0.000	0.000
78	A	87	HIS	0	-0.041	-0.022	18.802	0.084	0.084	0.000	0.000	0.000	0.000
79	A	88	VAL	0	0.049	0.010	22.558	0.007	0.007	0.000	0.000	0.000	0.000
80	A	89	ILE	0	0.001	-0.002	25.464	0.012	0.012	0.000	0.000	0.000	0.000
81	A	90	LEU	0	-0.006	0.004	28.418	0.006	0.006	0.000	0.000	0.000	0.000
82	A	91	LYS	1	0.958	0.985	31.213	0.102	0.102	0.000	0.000	0.000	0.000
83	A	92	ASP	-1	-0.821	-0.931	34.553	-0.083	-0.083	0.000	0.000	0.000	0.000
84	A	93	PRO	0	-0.029	-0.038	33.220	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	94	GLN	0	0.028	0.024	32.761	0.001	0.001	0.000	0.000	0.000	0.000
86	A	95	ASP	-1	-0.851	-0.938	28.441	-0.102	-0.102	0.000	0.000	0.000	0.000
87	A	96	GLU	-1	-0.955	-0.983	30.536	-0.026	-0.026	0.000	0.000	0.000	0.000
88	A	97	ASP	-1	-0.949	-0.965	33.353	-0.025	-0.025	0.000	0.000	0.000	0.000
89	A	98	ARG	1	0.829	0.932	25.772	0.061	0.061	0.000	0.000	0.000	0.000
90	A	117	ARG	1	0.950	0.967	42.580	0.058	0.058	0.000	0.000	0.000	0.000
91	A	118	PRO	0	0.046	0.015	41.338	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	119	LYS	1	0.863	0.934	37.710	0.086	0.086	0.000	0.000	0.000	0.000
93	A	120	TYR	0	-0.031	-0.035	32.548	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	121	GLN	0	-0.012	0.008	34.501	-0.016	-0.016	0.000	0.000	0.000	0.000
95	A	122	VAL	0	-0.004	0.004	30.471	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	123	TYR	0	-0.028	-0.003	23.279	0.000	0.000	0.000	0.000	0.000	0.000
97	A	124	ARG	1	0.910	0.955	25.659	0.139	0.139	0.000	0.000	0.000	0.000
98	A	125	ARG	1	0.957	0.995	17.712	0.455	0.455	0.000	0.000	0.000	0.000
99	A	126	VAL	0	0.000	-0.004	19.332	0.032	0.032	0.000	0.000	0.000	0.000
100	A	127	LEU	0	-0.005	0.011	14.430	-0.059	-0.059	0.000	0.000	0.000	0.000
101	A	128	VAL	0	0.026	0.016	14.247	0.087	0.087	0.000	0.000	0.000	0.000
102	A	129	GLY	0	0.036	-0.006	12.016	-0.161	-0.161	0.000	0.000	0.000	0.000
103	A	130	ALA	0	0.006	-0.003	10.765	0.096	0.096	0.000	0.000	0.000	0.000
104	A	131	ARG	1	0.853	0.947	8.591	0.256	0.256	0.000	0.000	0.000	0.000
105	A	132	VAL	0	0.036	0.010	13.912	-0.110	-0.110	0.000	0.000	0.000	0.000
106	A	133	GLU	-1	-0.926	-0.964	15.525	0.319	0.319	0.000	0.000	0.000	0.000
107	A	134	ARG	1	0.862	0.926	11.925	0.190	0.190	0.000	0.000	0.000	0.000
108	A	135	GLY	0	-0.004	0.003	17.799	-0.067	-0.067	0.000	0.000	0.000	0.000
109	A	136	GLU	-1	-0.887	-0.932	12.509	-0.267	-0.267	0.000	0.000	0.000	0.000
110	A	137	LEU	0	-0.006	-0.010	16.629	0.080	0.080	0.000	0.000	0.000	0.000
111	A	138	LEU	0	0.022	0.010	14.218	-0.037	-0.037	0.000	0.000	0.000	0.000
112	A	139	GLN	0	-0.035	-0.019	16.661	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	140	TYR	0	0.035	0.015	19.454	-0.016	-0.016	0.000	0.000	0.000	0.000
114	A	141	THR	0	0.021	0.030	21.616	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	142	VAL	0	-0.017	-0.006	22.889	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	143	PRO	0	0.021	0.015	25.583	0.009	0.009	0.000	0.000	0.000	0.000
117	A	144	GLY	0	0.072	0.042	29.358	-0.020	-0.020	0.000	0.000	0.000	0.000
118	A	145	GLY	0	-0.032	-0.015	31.344	0.005	0.005	0.000	0.000	0.000	0.000
119	A	146	ALA	0	-0.024	0.005	28.318	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	147	ILE	0	-0.023	0.001	28.624	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	148	PHE	0	-0.047	-0.019	22.884	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	149	GLY	0	0.055	0.030	22.287	0.003	0.003	0.000	0.000	0.000	0.000
123	A	150	SER	0	0.010	-0.008	16.642	0.039	0.039	0.000	0.000	0.000	0.000
124	A	151	SER	0	0.017	0.001	16.033	-0.023	-0.023	0.000	0.000	0.000	0.000
125	A	152	VAL	0	0.024	0.009	9.440	0.070	0.070	0.000	0.000	0.000	0.000
126	A	153	ALA	0	-0.004	0.007	12.167	0.033	0.033	0.000	0.000	0.000	0.000
127	A	154	ALA	0	-0.002	-0.005	10.719	-0.314	-0.314	0.000	0.000	0.000	0.000
128	A	155	ASP	-1	-0.901	-0.949	10.348	-1.614	-1.614	0.000	0.000	0.000	0.000
129	A	156	GLY	0	0.021	0.007	11.975	0.129	0.129	0.000	0.000	0.000	0.000
130	A	157	ALA	0	-0.084	-0.058	10.709	-0.225	-0.225	0.000	0.000	0.000	0.000
131	A	158	ASP	-1	-0.911	-0.967	9.984	-0.812	-0.812	0.000	0.000	0.000	0.000
132	A	159	GLY	0	0.002	0.018	8.710	-0.053	-0.053	0.000	0.000	0.000	0.000
133	A	160	GLN	0	-0.054	-0.035	5.327	0.631	0.631	0.000	0.000	0.000	0.000
134	A	161	ALA	0	-0.073	-0.035	2.438	-3.388	-2.664	0.910	-0.508	-1.125	0.000
135	A	162	GLY	0	0.037	0.026	3.296	-0.230	-0.320	0.003	0.185	-0.097	0.000
136	A	163	TYR	0	-0.070	-0.047	3.654	0.974	1.217	0.003	-0.082	-0.164	0.000
137	A	164	SER	0	0.012	0.022	7.016	-0.215	-0.215	0.000	0.000	0.000	0.000
138	A	165	LEU	0	-0.034	-0.014	8.854	0.125	0.125	0.000	0.000	0.000	0.000
139	A	166	VAL	0	0.039	0.016	10.621	0.174	0.174	0.000	0.000	0.000	0.000
140	A	167	SER	0	-0.005	0.001	13.808	0.048	0.048	0.000	0.000	0.000	0.000
141	A	168	CYS	0	0.002	0.018	17.237	-0.014	-0.014	0.000	0.000	0.000	0.000
142	A	169	ILE	0	-0.013	-0.022	20.332	0.030	0.030	0.000	0.000	0.000	0.000
143	A	170	VAL	0	0.018	0.023	23.868	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	171	SER	0	-0.070	-0.034	26.918	0.022	0.022	0.000	0.000	0.000	0.000
145	A	172	PRO	0	0.060	-0.001	30.161	0.000	0.000	0.000	0.000	0.000	0.000
146	A	173	GLY	0	-0.067	-0.022	30.099	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	174	PHE	0	0.038	0.008	27.599	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	175	ASP	-1	-0.828	-0.920	29.732	-0.057	-0.057	0.000	0.000	0.000	0.000
149	A	176	TYR	0	0.013	0.008	26.570	-0.013	-0.013	0.000	0.000	0.000	0.000
150	A	177	ARG	1	0.778	0.877	32.126	0.056	0.056	0.000	0.000	0.000	0.000
151	A	178	ASP	-1	-0.761	-0.850	32.693	-0.077	-0.077	0.000	0.000	0.000	0.000
152	A	179	PHE	0	-0.064	-0.026	26.169	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	180	GLU	-1	-0.898	-0.939	31.175	-0.161	-0.161	0.000	0.000	0.000	0.000
154	A	181	ILE	0	-0.034	-0.027	26.606	-0.016	-0.016	0.000	0.000	0.000	0.000
155	A	182	PHE	0	0.006	-0.001	29.620	0.016	0.016	0.000	0.000	0.000	0.000
156	A	183	THR	0	0.006	-0.004	30.089	-0.020	-0.020	0.000	0.000	0.000	0.000
157	A	184	GLN	0	0.036	-0.011	27.899	0.035	0.035	0.000	0.000	0.000	0.000
158	A	185	ALA	0	0.017	0.013	32.242	0.013	0.013	0.000	0.000	0.000	0.000
159	A	186	GLN	0	0.029	0.024	34.706	0.001	0.001	0.000	0.000	0.000	0.000
160	A	187	LEU	0	-0.013	-0.021	30.655	0.012	0.012	0.000	0.000	0.000	0.000
161	A	188	MET	0	-0.042	-0.014	34.028	0.005	0.005	0.000	0.000	0.000	0.000
162	A	189	GLU	-1	-0.951	-0.954	36.249	-0.164	-0.164	0.000	0.000	0.000	0.000
163	A	190	LEU	0	-0.069	-0.026	37.529	0.012	0.012	0.000	0.000	0.000	0.000
164	A	191	TYR	0	-0.075	-0.052	34.335	0.015	0.015	0.000	0.000	0.000	0.000
165	A	192	PRO	0	0.093	0.048	34.845	-0.016	-0.016	0.000	0.000	0.000	0.000
166	A	193	GLN	0	0.002	-0.009	34.784	-0.011	-0.011	0.000	0.000	0.000	0.000
167	A	194	HIS	0	-0.084	-0.054	30.574	-0.017	-0.017	0.000	0.000	0.000	0.000
168	A	195	GLU	-1	-0.833	-0.933	30.629	-0.290	-0.290	0.000	0.000	0.000	0.000
169	A	196	ALA	0	-0.017	-0.005	27.823	-0.019	-0.019	0.000	0.000	0.000	0.000
170	A	197	VAL	0	0.026	0.015	25.076	-0.032	-0.032	0.000	0.000	0.000	0.000
171	A	198	ILE	0	-0.004	0.003	26.435	-0.027	-0.027	0.000	0.000	0.000	0.000
172	A	199	LYS	1	0.907	0.939	28.068	0.292	0.292	0.000	0.000	0.000	0.000
173	A	200	GLN	0	-0.052	0.000	21.099	-0.072	-0.072	0.000	0.000	0.000	0.000
174	A	201	MET	0	-0.009	-0.007	20.021	-0.058	-0.058	0.000	0.000	0.000	0.000
175	A	202	ALA	0	-0.019	0.006	24.194	0.005	0.005	0.000	0.000	0.000	0.000
176	A	203	TYR	0	-0.048	-0.033	24.597	-0.037	-0.037	0.000	0.000	0.000	0.000
177	A	204	GLU	-1	-0.940	-0.964	27.789	-0.296	-0.296	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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