FMO DATABASE

FMODB ID: R8Q48

Calculation Name: 3CM0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CM0

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SHQ9

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	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	184
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1870341.331384
FMO2-HF: Nuclear repulsion	1799845.98278
FMO2-HF: Total energy	-70495.348604
FMO2-MP2: Total energy	-70706.147985

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:3:VAL)

Summations of interaction energy for fragment #1(A:3:VAL)

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.
-8.029	-2.757	2.656	-4.07	-3.857	-0.015

Interaction energy analysis for fragmet #1(A:3:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / q_NPA : -0.001

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	5	GLN	0	-0.098	-0.047	3.750	-0.991	2.198	-0.033	-1.694	-1.462	0.009
4	A	6	ALA	0	0.044	0.019	6.482	-0.053	-0.053	0.000	0.000	0.000	0.000
5	A	7	VAL	0	-0.019	-0.006	9.983	0.170	0.170	0.000	0.000	0.000	0.000
6	A	8	ILE	0	0.006	0.019	13.373	-0.027	-0.027	0.000	0.000	0.000	0.000
7	A	9	PHE	0	0.015	0.004	16.577	0.048	0.048	0.000	0.000	0.000	0.000
8	A	10	LEU	0	0.005	-0.011	20.005	0.001	0.001	0.000	0.000	0.000	0.000
9	A	11	GLY	0	0.031	0.000	23.211	0.007	0.007	0.000	0.000	0.000	0.000
10	A	12	PRO	0	0.020	0.029	26.673	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	13	PRO	0	0.016	-0.003	30.141	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	14	GLY	0	0.049	0.020	32.114	0.008	0.008	0.000	0.000	0.000	0.000
13	A	15	ALA	0	0.013	0.007	28.838	0.005	0.005	0.000	0.000	0.000	0.000
14	A	16	GLY	0	-0.006	0.002	28.850	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	17	LYS	1	0.876	0.933	23.478	0.216	0.216	0.000	0.000	0.000	0.000
16	A	18	GLY	0	0.033	0.023	23.534	-0.019	-0.019	0.000	0.000	0.000	0.000
17	A	19	THR	0	0.005	-0.006	23.831	-0.019	-0.019	0.000	0.000	0.000	0.000
18	A	20	GLN	0	0.011	-0.001	22.710	-0.021	-0.021	0.000	0.000	0.000	0.000
19	A	21	ALA	0	-0.011	0.007	19.685	-0.019	-0.019	0.000	0.000	0.000	0.000
20	A	22	SER	0	-0.011	-0.029	19.249	-0.048	-0.048	0.000	0.000	0.000	0.000
21	A	23	ARG	1	0.817	0.907	20.659	0.167	0.167	0.000	0.000	0.000	0.000
22	A	24	LEU	0	0.019	0.011	15.459	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	25	ALA	0	-0.039	-0.016	15.809	-0.037	-0.037	0.000	0.000	0.000	0.000
24	A	26	GLN	0	-0.016	-0.021	16.141	-0.033	-0.033	0.000	0.000	0.000	0.000
25	A	27	GLU	-1	-0.806	-0.869	18.109	-0.228	-0.228	0.000	0.000	0.000	0.000
26	A	28	LEU	0	-0.043	-0.023	12.963	0.016	0.016	0.000	0.000	0.000	0.000
27	A	29	GLY	0	-0.012	0.008	12.212	-0.076	-0.076	0.000	0.000	0.000	0.000
28	A	30	PHE	0	-0.029	-0.016	10.150	-0.170	-0.170	0.000	0.000	0.000	0.000
29	A	31	LYS	1	0.834	0.903	12.559	0.990	0.990	0.000	0.000	0.000	0.000
30	A	32	LYS	1	0.840	0.908	14.583	0.303	0.303	0.000	0.000	0.000	0.000
31	A	33	LEU	0	0.020	0.018	13.797	0.042	0.042	0.000	0.000	0.000	0.000
32	A	34	SER	0	-0.035	-0.046	17.880	0.048	0.048	0.000	0.000	0.000	0.000
33	A	35	THR	0	0.055	0.013	19.772	0.005	0.005	0.000	0.000	0.000	0.000
34	A	36	GLY	0	-0.024	-0.008	21.815	0.014	0.014	0.000	0.000	0.000	0.000
35	A	37	ASP	-1	-0.795	-0.871	23.541	-0.257	-0.257	0.000	0.000	0.000	0.000
36	A	38	ILE	0	0.038	0.035	18.383	0.020	0.020	0.000	0.000	0.000	0.000
37	A	39	LEU	0	0.019	0.014	22.630	0.015	0.015	0.000	0.000	0.000	0.000
38	A	40	ARG	1	0.870	0.913	25.151	0.238	0.238	0.000	0.000	0.000	0.000
39	A	41	ASP	-1	-0.836	-0.895	24.592	-0.263	-0.263	0.000	0.000	0.000	0.000
40	A	42	HIS	0	0.082	0.047	20.924	0.040	0.040	0.000	0.000	0.000	0.000
41	A	43	VAL	0	-0.015	-0.017	26.305	0.015	0.015	0.000	0.000	0.000	0.000
42	A	44	ALA	0	-0.068	-0.019	29.668	0.013	0.013	0.000	0.000	0.000	0.000
43	A	45	ARG	1	0.781	0.867	24.096	0.287	0.287	0.000	0.000	0.000	0.000
44	A	46	GLY	0	0.027	0.034	30.127	0.005	0.005	0.000	0.000	0.000	0.000
45	A	47	THR	0	-0.051	-0.035	25.448	0.011	0.011	0.000	0.000	0.000	0.000
46	A	48	PRO	0	0.032	-0.001	26.308	0.007	0.007	0.000	0.000	0.000	0.000
47	A	49	LEU	0	0.012	0.013	21.981	0.014	0.014	0.000	0.000	0.000	0.000
48	A	50	GLY	0	0.048	0.014	26.074	0.006	0.006	0.000	0.000	0.000	0.000
49	A	51	GLU	-1	-0.794	-0.896	28.442	-0.128	-0.128	0.000	0.000	0.000	0.000
50	A	52	ARG	1	0.886	0.955	27.746	0.150	0.150	0.000	0.000	0.000	0.000
51	A	53	VAL	0	-0.001	-0.009	26.266	0.007	0.007	0.000	0.000	0.000	0.000
52	A	54	ARG	1	0.820	0.906	29.630	0.136	0.136	0.000	0.000	0.000	0.000
53	A	55	PRO	0	0.014	-0.004	32.725	0.005	0.005	0.000	0.000	0.000	0.000
54	A	56	ILE	0	-0.068	-0.030	29.274	0.006	0.006	0.000	0.000	0.000	0.000
55	A	57	MET	0	0.001	-0.002	30.665	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	58	GLU	-1	-0.877	-0.934	33.667	-0.109	-0.109	0.000	0.000	0.000	0.000
57	A	59	ARG	1	0.745	0.862	34.420	0.110	0.110	0.000	0.000	0.000	0.000
58	A	60	GLY	0	-0.008	0.001	36.823	0.005	0.005	0.000	0.000	0.000	0.000
59	A	61	ASP	-1	-0.853	-0.889	33.368	-0.103	-0.103	0.000	0.000	0.000	0.000
60	A	62	LEU	0	-0.051	-0.032	29.987	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	63	VAL	0	-0.018	-0.015	25.418	0.004	0.004	0.000	0.000	0.000	0.000
62	A	64	PRO	0	0.023	0.020	26.213	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	65	ASP	-1	-0.779	-0.908	22.513	-0.208	-0.208	0.000	0.000	0.000	0.000
64	A	66	ASP	-1	-0.917	-0.962	21.426	-0.200	-0.200	0.000	0.000	0.000	0.000
65	A	67	LEU	0	0.032	0.022	20.687	-0.025	-0.025	0.000	0.000	0.000	0.000
66	A	68	ILE	0	-0.047	-0.024	19.973	-0.036	-0.036	0.000	0.000	0.000	0.000
67	A	69	LEU	0	-0.019	-0.027	15.774	-0.047	-0.047	0.000	0.000	0.000	0.000
68	A	70	GLU	-1	-0.803	-0.853	16.091	-0.416	-0.416	0.000	0.000	0.000	0.000
69	A	71	LEU	0	-0.019	-0.013	16.330	-0.052	-0.052	0.000	0.000	0.000	0.000
70	A	72	ILE	0	-0.024	-0.014	13.309	-0.057	-0.057	0.000	0.000	0.000	0.000
71	A	73	ARG	1	0.821	0.882	11.386	0.246	0.246	0.000	0.000	0.000	0.000
72	A	74	GLU	-1	-0.975	-0.993	11.748	-0.531	-0.531	0.000	0.000	0.000	0.000
73	A	75	GLU	-1	-0.875	-0.928	13.639	-0.701	-0.701	0.000	0.000	0.000	0.000
74	A	76	LEU	0	-0.060	-0.012	8.374	-0.057	-0.057	0.000	0.000	0.000	0.000
75	A	77	ALA	0	-0.001	-0.008	8.411	0.072	0.072	0.000	0.000	0.000	0.000
76	A	78	GLU	-1	-0.916	-0.949	5.045	-2.383	-2.383	0.000	0.000	0.000	0.000
77	A	79	ARG	1	0.890	0.956	6.108	0.965	0.965	0.000	0.000	0.000	0.000
78	A	80	VAL	0	0.020	0.033	8.679	0.254	0.254	0.000	0.000	0.000	0.000
79	A	81	ILE	0	0.002	-0.007	11.666	0.065	0.065	0.000	0.000	0.000	0.000
80	A	82	PHE	0	0.033	0.019	11.989	0.023	0.023	0.000	0.000	0.000	0.000
81	A	83	ASP	-1	-0.756	-0.876	17.011	-0.238	-0.238	0.000	0.000	0.000	0.000
82	A	84	GLY	0	-0.012	-0.001	20.713	0.006	0.006	0.000	0.000	0.000	0.000
83	A	85	PHE	0	-0.021	-0.004	17.039	0.024	0.024	0.000	0.000	0.000	0.000
84	A	86	PRO	0	0.043	0.027	17.913	-0.030	-0.030	0.000	0.000	0.000	0.000
85	A	87	ARG	1	0.867	0.924	20.641	0.259	0.259	0.000	0.000	0.000	0.000
86	A	88	THR	0	0.025	0.015	23.614	0.016	0.016	0.000	0.000	0.000	0.000
87	A	89	LEU	0	0.089	0.032	22.825	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	90	ALA	0	0.034	0.029	22.148	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	91	GLN	0	-0.013	-0.030	20.544	-0.019	-0.019	0.000	0.000	0.000	0.000
90	A	92	ALA	0	-0.013	-0.005	18.442	-0.035	-0.035	0.000	0.000	0.000	0.000
91	A	93	GLU	-1	-0.857	-0.917	17.275	-0.097	-0.097	0.000	0.000	0.000	0.000
92	A	94	ALA	0	-0.063	-0.035	16.933	0.000	0.000	0.000	0.000	0.000	0.000
93	A	95	LEU	0	0.012	0.005	13.145	-0.029	-0.029	0.000	0.000	0.000	0.000
94	A	96	ASP	-1	-0.789	-0.882	12.779	-0.268	-0.268	0.000	0.000	0.000	0.000
95	A	97	ARG	1	0.851	0.914	12.050	0.123	0.123	0.000	0.000	0.000	0.000
96	A	98	LEU	0	0.057	0.043	11.078	0.021	0.021	0.000	0.000	0.000	0.000
97	A	99	LEU	0	-0.027	-0.015	8.430	-0.152	-0.152	0.000	0.000	0.000	0.000
98	A	100	SER	0	-0.015	-0.003	7.092	-0.099	-0.099	0.000	0.000	0.000	0.000
99	A	101	GLU	-1	-0.999	-1.001	7.843	-0.047	-0.047	0.000	0.000	0.000	0.000
100	A	102	THR	0	-0.054	-0.034	6.173	0.035	0.035	0.000	0.000	0.000	0.000
101	A	103	GLY	0	-0.017	0.011	3.440	-1.286	-0.995	0.010	-0.095	-0.206	0.000
102	A	104	THR	0	-0.038	-0.027	2.354	-4.214	-2.545	2.680	-2.276	-2.073	-0.024
103	A	105	ARG	1	0.943	0.968	4.827	0.503	0.626	-0.001	-0.005	-0.116	0.000
104	A	106	LEU	0	0.018	0.009	6.610	-0.226	-0.226	0.000	0.000	0.000	0.000
105	A	107	LEU	0	-0.061	-0.042	7.832	0.168	0.168	0.000	0.000	0.000	0.000
106	A	108	GLY	0	0.009	-0.005	11.001	0.090	0.090	0.000	0.000	0.000	0.000
107	A	109	VAL	0	-0.022	0.002	14.592	-0.065	-0.065	0.000	0.000	0.000	0.000
108	A	110	VAL	0	0.010	0.000	17.477	0.035	0.035	0.000	0.000	0.000	0.000
109	A	111	LEU	0	0.001	0.007	19.881	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	112	VAL	0	-0.041	-0.024	23.500	0.012	0.012	0.000	0.000	0.000	0.000
111	A	113	GLU	-1	-0.855	-0.917	25.947	-0.080	-0.080	0.000	0.000	0.000	0.000
112	A	114	VAL	0	-0.032	-0.026	29.266	0.000	0.000	0.000	0.000	0.000	0.000
113	A	115	PRO	0	0.060	0.039	32.634	0.000	0.000	0.000	0.000	0.000	0.000
114	A	116	GLU	-1	-0.807	-0.900	36.172	-0.070	-0.070	0.000	0.000	0.000	0.000
115	A	117	GLU	-1	-0.860	-0.940	37.754	-0.059	-0.059	0.000	0.000	0.000	0.000
116	A	118	GLU	-1	-0.839	-0.910	37.011	-0.068	-0.068	0.000	0.000	0.000	0.000
117	A	119	LEU	0	-0.068	-0.026	32.635	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	120	VAL	0	0.042	0.011	36.772	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	121	ARG	1	0.860	0.916	40.176	0.063	0.063	0.000	0.000	0.000	0.000
120	A	122	ARG	1	0.835	0.924	31.983	0.102	0.102	0.000	0.000	0.000	0.000
121	A	123	ILE	0	-0.034	-0.020	35.797	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	124	LEU	0	0.025	0.009	39.095	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	125	ARG	1	1.004	1.022	40.886	0.080	0.080	0.000	0.000	0.000	0.000
124	A	126	ARG	1	0.789	0.881	36.788	0.110	0.110	0.000	0.000	0.000	0.000
125	A	127	ALA	0	-0.007	-0.005	40.931	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.910	-0.954	42.889	-0.064	-0.064	0.000	0.000	0.000	0.000
127	A	129	LEU	0	-0.088	-0.048	42.473	0.001	0.001	0.000	0.000	0.000	0.000
128	A	130	GLU	-1	-0.863	-0.934	38.804	-0.111	-0.111	0.000	0.000	0.000	0.000
129	A	131	GLY	0	0.005	0.020	43.731	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	132	ARG	1	0.779	0.894	39.479	0.101	0.101	0.000	0.000	0.000	0.000
131	A	133	SER	0	0.012	-0.010	45.080	0.004	0.004	0.000	0.000	0.000	0.000
132	A	134	ASP	-1	-0.842	-0.898	41.408	-0.091	-0.091	0.000	0.000	0.000	0.000
133	A	135	ASP	-1	-0.881	-0.931	40.712	-0.094	-0.094	0.000	0.000	0.000	0.000
134	A	136	ASN	0	0.040	0.025	43.823	0.003	0.003	0.000	0.000	0.000	0.000
135	A	137	GLU	-1	-0.786	-0.891	44.652	-0.057	-0.057	0.000	0.000	0.000	0.000
136	A	138	GLU	-1	-0.899	-0.942	44.167	-0.059	-0.059	0.000	0.000	0.000	0.000
137	A	139	THR	0	-0.022	-0.029	42.978	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	140	VAL	0	-0.021	-0.008	39.071	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	141	ARG	1	0.858	0.885	39.432	0.055	0.055	0.000	0.000	0.000	0.000
140	A	142	ARG	1	0.978	1.005	40.063	0.073	0.073	0.000	0.000	0.000	0.000
141	A	143	ARG	1	0.751	0.857	36.867	0.090	0.090	0.000	0.000	0.000	0.000
142	A	144	LEU	0	-0.013	-0.011	34.588	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	145	GLU	-1	-0.735	-0.829	35.228	-0.068	-0.068	0.000	0.000	0.000	0.000
144	A	146	VAL	0	-0.007	0.000	34.590	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	147	TYR	0	-0.029	-0.020	27.162	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	148	ARG	1	0.819	0.884	31.059	0.059	0.059	0.000	0.000	0.000	0.000
147	A	149	GLU	-1	-0.922	-0.954	31.761	-0.070	-0.070	0.000	0.000	0.000	0.000
148	A	150	LYS	1	0.888	0.933	29.963	0.117	0.117	0.000	0.000	0.000	0.000
149	A	151	THR	0	-0.053	-0.037	25.896	-0.013	-0.013	0.000	0.000	0.000	0.000
150	A	152	GLU	-1	-0.877	-0.925	26.837	-0.066	-0.066	0.000	0.000	0.000	0.000
151	A	153	PRO	0	-0.005	-0.009	27.099	0.003	0.003	0.000	0.000	0.000	0.000
152	A	154	LEU	0	-0.008	-0.002	22.408	0.001	0.001	0.000	0.000	0.000	0.000
153	A	155	VAL	0	-0.003	-0.002	22.817	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	156	GLY	0	0.036	0.027	24.010	0.007	0.007	0.000	0.000	0.000	0.000
155	A	157	TYR	0	-0.087	-0.072	17.406	0.025	0.025	0.000	0.000	0.000	0.000
156	A	158	TYR	0	0.020	-0.012	16.245	0.006	0.006	0.000	0.000	0.000	0.000
157	A	159	GLU	-1	-0.854	-0.908	19.892	-0.040	-0.040	0.000	0.000	0.000	0.000
158	A	160	ALA	0	-0.025	-0.005	22.247	0.016	0.016	0.000	0.000	0.000	0.000
159	A	161	ARG	1	0.837	0.921	16.875	0.082	0.082	0.000	0.000	0.000	0.000
160	A	162	GLY	0	-0.001	0.011	17.451	0.015	0.015	0.000	0.000	0.000	0.000
161	A	163	VAL	0	-0.031	-0.012	14.128	0.001	0.001	0.000	0.000	0.000	0.000
162	A	164	LEU	0	-0.026	-0.002	16.899	-0.039	-0.039	0.000	0.000	0.000	0.000
163	A	165	LYS	1	0.855	0.929	15.607	0.100	0.100	0.000	0.000	0.000	0.000
164	A	166	ARG	1	0.831	0.895	20.439	0.048	0.048	0.000	0.000	0.000	0.000
165	A	167	VAL	0	-0.032	-0.025	21.989	0.007	0.007	0.000	0.000	0.000	0.000
166	A	168	ASP	-1	-0.820	-0.902	25.070	-0.080	-0.080	0.000	0.000	0.000	0.000
167	A	169	GLY	0	0.021	-0.014	28.285	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	170	LEU	0	-0.044	-0.019	29.206	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	171	GLY	0	0.028	0.016	31.672	0.002	0.002	0.000	0.000	0.000	0.000
170	A	172	THR	0	-0.077	-0.058	32.057	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	173	PRO	0	0.042	-0.001	28.631	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	174	ASP	-1	-0.802	-0.891	27.104	-0.146	-0.146	0.000	0.000	0.000	0.000
173	A	175	GLU	-1	-0.817	-0.877	26.863	-0.082	-0.082	0.000	0.000	0.000	0.000
174	A	176	VAL	0	-0.018	-0.006	25.441	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	177	TYR	0	-0.067	-0.071	19.446	-0.015	-0.015	0.000	0.000	0.000	0.000
176	A	178	ALA	0	0.006	0.001	22.184	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	179	ARG	1	0.852	0.925	22.610	0.092	0.092	0.000	0.000	0.000	0.000
178	A	180	ILE	0	0.010	0.013	18.822	0.001	0.001	0.000	0.000	0.000	0.000
179	A	181	ARG	1	0.892	0.951	16.961	0.206	0.206	0.000	0.000	0.000	0.000
180	A	182	ALA	0	-0.007	0.004	17.717	0.008	0.008	0.000	0.000	0.000	0.000
181	A	183	ALA	0	-0.005	0.003	18.952	0.017	0.017	0.000	0.000	0.000	0.000
182	A	184	LEU	0	-0.052	-0.035	14.073	0.013	0.013	0.000	0.000	0.000	0.000
183	A	185	GLY	0	-0.001	0.017	13.931	0.013	0.013	0.000	0.000	0.000	0.000
184	A	186	ILE	0	-0.030	-0.005	11.254	0.026	0.026	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:VAL)