FMO DATABASE

FMODB ID: QV1VY

Calculation Name: 5N1I-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5N1I

Chain ID: A

ChEMBL ID:

UniProt ID: O53623

Base Structure: X-ray

Registration Date: 2023-09-20

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	190
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1856898.8891
FMO2-HF: Nuclear repulsion	1785157.482536
FMO2-HF: Total energy	-71741.406564
FMO2-MP2: Total energy	-71950.647652

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:12:SER)

Summations of interaction energy for fragment #1(A:12: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.
-8.192	-1.963	1.106	-3.005	-4.331	0.002

Interaction energy analysis for fragmet #1(A:12:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.026 / 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	14	ALA	0	0.028	0.016	2.908	-3.922	-1.327	0.190	-1.262	-1.523	0.004
4	A	15	THR	0	-0.018	-0.017	2.512	-2.209	-0.456	0.797	-0.954	-1.596	-0.005
5	A	16	ARG	1	0.937	0.988	4.147	1.034	1.281	0.000	-0.067	-0.180	0.000
6	A	17	GLU	-1	-0.872	-0.935	6.110	0.225	0.225	0.000	0.000	0.000	0.000
7	A	18	ALA	0	-0.004	0.000	7.429	0.123	0.123	0.000	0.000	0.000	0.000
8	A	19	LEU	0	-0.028	-0.011	6.924	0.124	0.124	0.000	0.000	0.000	0.000
9	A	20	ILE	0	0.019	0.012	9.954	0.057	0.057	0.000	0.000	0.000	0.000
10	A	21	THR	0	-0.010	-0.009	11.883	0.043	0.043	0.000	0.000	0.000	0.000
11	A	22	GLY	0	0.040	0.021	12.794	0.018	0.018	0.000	0.000	0.000	0.000
12	A	23	ALA	0	-0.032	-0.031	13.989	0.014	0.014	0.000	0.000	0.000	0.000
13	A	24	ARG	1	0.815	0.912	15.800	0.007	0.007	0.000	0.000	0.000	0.000
14	A	25	LYS	1	0.956	0.993	17.525	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	26	LEU	0	-0.034	-0.024	17.197	0.003	0.003	0.000	0.000	0.000	0.000
16	A	27	TRP	0	-0.032	-0.020	16.775	0.002	0.002	0.000	0.000	0.000	0.000
17	A	28	GLY	0	0.049	0.029	21.233	0.000	0.000	0.000	0.000	0.000	0.000
18	A	29	LEU	0	-0.085	-0.037	23.135	0.001	0.001	0.000	0.000	0.000	0.000
19	A	30	ARG	1	0.797	0.884	22.597	-0.024	-0.024	0.000	0.000	0.000	0.000
20	A	31	GLY	0	0.083	0.061	24.833	0.000	0.000	0.000	0.000	0.000	0.000
21	A	32	TYR	0	-0.006	-0.028	19.771	0.004	0.004	0.000	0.000	0.000	0.000
22	A	33	ALA	0	-0.046	-0.034	22.837	0.004	0.004	0.000	0.000	0.000	0.000
23	A	34	GLU	-1	-0.908	-0.938	25.324	0.021	0.021	0.000	0.000	0.000	0.000
24	A	35	VAL	0	-0.017	0.012	19.352	0.002	0.002	0.000	0.000	0.000	0.000
25	A	36	GLY	0	-0.004	-0.008	19.957	0.000	0.000	0.000	0.000	0.000	0.000
26	A	37	THR	0	0.029	-0.013	14.685	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	38	PRO	0	-0.035	-0.028	14.880	0.012	0.012	0.000	0.000	0.000	0.000
28	A	39	GLU	-1	-0.801	-0.887	16.012	0.035	0.035	0.000	0.000	0.000	0.000
29	A	40	ILE	0	0.028	0.019	12.734	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	41	ALA	0	-0.025	-0.008	11.473	-0.012	-0.012	0.000	0.000	0.000	0.000
31	A	42	THR	0	-0.040	-0.026	12.068	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	43	GLU	-1	-0.960	-0.979	14.649	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	44	ALA	0	0.060	0.036	9.834	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	45	GLY	0	-0.042	0.000	10.065	-0.042	-0.042	0.000	0.000	0.000	0.000
35	A	46	VAL	0	-0.053	-0.027	6.346	0.000	0.000	0.000	0.000	0.000	0.000
36	A	47	THR	0	0.030	0.007	8.799	0.053	0.053	0.000	0.000	0.000	0.000
37	A	48	ARG	1	1.010	0.980	9.499	-0.067	-0.067	0.000	0.000	0.000	0.000
38	A	49	GLY	0	0.009	0.013	9.932	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	50	ALA	0	0.019	0.016	5.083	0.160	0.160	0.000	0.000	0.000	0.000
40	A	51	MET	0	0.019	0.016	6.323	0.237	0.237	0.000	0.000	0.000	0.000
41	A	52	TYR	0	-0.033	-0.031	8.521	-0.058	-0.058	0.000	0.000	0.000	0.000
42	A	53	HIS	0	-0.049	-0.009	3.480	-0.870	-0.208	0.021	-0.293	-0.391	0.002
43	A	54	GLN	0	-0.036	-0.008	3.044	-2.807	-1.835	0.098	-0.429	-0.641	0.001
44	A	55	PHE	0	-0.012	-0.007	7.507	-0.221	-0.221	0.000	0.000	0.000	0.000
45	A	56	ALA	0	0.023	0.012	11.213	0.027	0.027	0.000	0.000	0.000	0.000
46	A	57	ASP	-1	-0.887	-0.958	13.841	0.046	0.046	0.000	0.000	0.000	0.000
47	A	58	LYS	1	0.879	0.932	15.364	-0.034	-0.034	0.000	0.000	0.000	0.000
48	A	59	ALA	0	0.025	0.011	17.179	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	60	ALA	0	-0.031	-0.008	14.519	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	61	LEU	0	0.011	0.011	11.463	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	62	PHE	0	-0.006	-0.006	14.232	-0.016	-0.016	0.000	0.000	0.000	0.000
52	A	63	ARG	1	0.931	0.967	17.084	0.006	0.006	0.000	0.000	0.000	0.000
53	A	64	ASP	-1	-0.779	-0.899	12.131	-0.113	-0.113	0.000	0.000	0.000	0.000
54	A	65	VAL	0	-0.063	-0.027	15.239	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	66	VAL	0	-0.016	-0.008	16.938	0.004	0.004	0.000	0.000	0.000	0.000
56	A	67	GLU	-1	-0.942	-0.968	16.792	-0.050	-0.050	0.000	0.000	0.000	0.000
57	A	68	VAL	0	-0.017	-0.007	14.870	0.006	0.006	0.000	0.000	0.000	0.000
58	A	69	VAL	0	-0.007	-0.004	18.265	0.008	0.008	0.000	0.000	0.000	0.000
59	A	70	GLU	-1	-0.888	-0.956	21.367	0.000	0.000	0.000	0.000	0.000	0.000
60	A	71	GLN	0	-0.048	-0.021	17.462	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	72	ASP	-1	-0.837	-0.921	20.867	0.015	0.015	0.000	0.000	0.000	0.000
62	A	73	VAL	0	-0.025	-0.005	23.519	0.003	0.003	0.000	0.000	0.000	0.000
63	A	74	MET	0	-0.006	-0.003	26.122	0.002	0.002	0.000	0.000	0.000	0.000
64	A	75	ALA	0	-0.004	0.003	25.073	0.001	0.001	0.000	0.000	0.000	0.000
65	A	76	ARG	1	0.899	0.937	27.017	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	77	MET	0	0.016	0.014	28.916	0.000	0.000	0.000	0.000	0.000	0.000
67	A	78	ALA	0	-0.004	0.002	30.198	0.000	0.000	0.000	0.000	0.000	0.000
68	A	79	THR	0	-0.052	-0.021	29.541	0.001	0.001	0.000	0.000	0.000	0.000
69	A	80	LEU	0	-0.026	-0.018	32.170	0.000	0.000	0.000	0.000	0.000	0.000
70	A	81	VAL	0	-0.006	0.006	34.962	0.000	0.000	0.000	0.000	0.000	0.000
71	A	82	ALA	0	-0.023	-0.004	34.860	0.000	0.000	0.000	0.000	0.000	0.000
72	A	83	ALA	0	-0.019	-0.006	35.850	0.000	0.000	0.000	0.000	0.000	0.000
73	A	84	SER	0	-0.070	-0.043	37.713	0.000	0.000	0.000	0.000	0.000	0.000
74	A	85	GLY	0	-0.007	0.005	40.781	0.000	0.000	0.000	0.000	0.000	0.000
75	A	86	ALA	0	-0.031	-0.009	41.803	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	87	ALA	0	0.020	0.009	43.275	0.000	0.000	0.000	0.000	0.000	0.000
77	A	88	THR	0	-0.063	-0.040	46.081	0.000	0.000	0.000	0.000	0.000	0.000
78	A	89	PRO	0	0.061	0.012	43.737	0.000	0.000	0.000	0.000	0.000	0.000
79	A	90	ALA	0	-0.004	0.004	44.115	0.000	0.000	0.000	0.000	0.000	0.000
80	A	91	ASP	-1	-0.870	-0.930	45.438	0.006	0.006	0.000	0.000	0.000	0.000
81	A	92	ALA	0	0.018	0.018	40.341	0.000	0.000	0.000	0.000	0.000	0.000
82	A	93	ILE	0	-0.010	-0.003	40.613	0.000	0.000	0.000	0.000	0.000	0.000
83	A	94	ARG	1	0.795	0.889	41.630	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	95	ALA	0	0.024	0.023	39.850	0.000	0.000	0.000	0.000	0.000	0.000
85	A	96	ALA	0	0.026	0.002	37.222	0.000	0.000	0.000	0.000	0.000	0.000
86	A	97	VAL	0	-0.029	-0.012	37.284	0.000	0.000	0.000	0.000	0.000	0.000
87	A	98	ASP	-1	-0.925	-0.971	38.831	0.007	0.007	0.000	0.000	0.000	0.000
88	A	99	ALA	0	-0.011	-0.009	34.755	0.000	0.000	0.000	0.000	0.000	0.000
89	A	100	TRP	0	0.041	0.010	30.649	0.001	0.001	0.000	0.000	0.000	0.000
90	A	101	LEU	0	-0.021	-0.016	34.424	0.000	0.000	0.000	0.000	0.000	0.000
91	A	102	GLU	-1	-0.978	-0.979	34.505	0.012	0.012	0.000	0.000	0.000	0.000
92	A	103	VAL	0	-0.010	-0.016	29.275	0.001	0.001	0.000	0.000	0.000	0.000
93	A	104	SER	0	-0.009	-0.007	30.501	0.000	0.000	0.000	0.000	0.000	0.000
94	A	105	GLY	0	-0.081	-0.041	32.231	0.000	0.000	0.000	0.000	0.000	0.000
95	A	106	ASP	-1	-0.892	-0.947	27.922	0.012	0.012	0.000	0.000	0.000	0.000
96	A	107	PRO	0	-0.030	-0.022	29.267	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	108	GLU	-1	-0.809	-0.890	22.072	0.006	0.006	0.000	0.000	0.000	0.000
98	A	109	VAL	0	0.026	0.010	25.563	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	110	ARG	1	0.869	0.932	27.053	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	111	GLN	0	-0.060	-0.031	25.820	0.000	0.000	0.000	0.000	0.000	0.000
101	A	112	LEU	0	0.028	0.004	21.006	0.000	0.000	0.000	0.000	0.000	0.000
102	A	113	ILE	0	0.019	0.009	23.671	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	114	LEU	0	-0.033	-0.020	26.667	0.000	0.000	0.000	0.000	0.000	0.000
104	A	115	LEU	0	-0.052	-0.020	29.186	0.000	0.000	0.000	0.000	0.000	0.000
105	A	116	ASP	-1	-0.801	-0.911	24.813	0.010	0.010	0.000	0.000	0.000	0.000
106	A	117	ALA	0	-0.013	-0.001	24.775	0.000	0.000	0.000	0.000	0.000	0.000
107	A	118	PRO	0	-0.020	-0.002	25.761	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	119	VAL	0	-0.039	-0.015	28.080	0.000	0.000	0.000	0.000	0.000	0.000
109	A	120	VAL	0	-0.059	-0.025	21.960	0.001	0.001	0.000	0.000	0.000	0.000
110	A	121	LEU	0	-0.039	-0.023	21.862	0.000	0.000	0.000	0.000	0.000	0.000
111	A	122	GLY	0	0.013	0.025	25.170	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	123	TRP	0	0.042	0.000	28.689	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	124	ALA	0	-0.020	-0.017	29.648	0.000	0.000	0.000	0.000	0.000	0.000
114	A	125	GLY	0	0.053	0.025	26.010	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	126	PHE	0	0.016	0.007	26.199	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	127	ARG	1	0.950	0.983	27.721	0.005	0.005	0.000	0.000	0.000	0.000
117	A	128	ASP	-1	-0.950	-0.972	25.779	-0.016	-0.016	0.000	0.000	0.000	0.000
118	A	129	VAL	0	-0.012	0.001	23.035	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	130	ALA	0	0.078	0.038	25.674	0.000	0.000	0.000	0.000	0.000	0.000
120	A	131	GLN	0	-0.041	-0.013	28.740	0.001	0.001	0.000	0.000	0.000	0.000
121	A	132	ARG	1	0.909	0.969	20.121	0.026	0.026	0.000	0.000	0.000	0.000
122	A	133	TYR	0	-0.025	-0.009	20.493	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	134	SER	0	0.039	-0.002	27.379	0.002	0.002	0.000	0.000	0.000	0.000
124	A	135	LEU	0	-0.036	-0.012	31.158	0.001	0.001	0.000	0.000	0.000	0.000
125	A	136	GLY	0	0.031	0.014	31.637	0.001	0.001	0.000	0.000	0.000	0.000
126	A	137	MET	0	0.075	0.038	32.264	0.001	0.001	0.000	0.000	0.000	0.000
127	A	138	THR	0	-0.016	-0.016	33.789	0.001	0.001	0.000	0.000	0.000	0.000
128	A	139	GLU	-1	-0.919	-0.988	36.146	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	140	GLN	0	-0.042	-0.008	35.650	0.000	0.000	0.000	0.000	0.000	0.000
130	A	141	LEU	0	0.031	0.014	37.448	0.000	0.000	0.000	0.000	0.000	0.000
131	A	142	ILE	0	0.004	0.010	39.936	0.000	0.000	0.000	0.000	0.000	0.000
132	A	143	THR	0	-0.050	-0.031	40.652	0.000	0.000	0.000	0.000	0.000	0.000
133	A	144	GLU	-1	-0.927	-0.984	39.706	0.004	0.004	0.000	0.000	0.000	0.000
134	A	145	ALA	0	0.022	0.014	43.577	0.000	0.000	0.000	0.000	0.000	0.000
135	A	146	ILE	0	-0.050	-0.020	45.260	0.000	0.000	0.000	0.000	0.000	0.000
136	A	147	ARG	1	0.882	0.948	44.193	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	148	ALA	0	-0.019	-0.009	47.673	0.000	0.000	0.000	0.000	0.000	0.000
138	A	149	GLY	0	0.008	0.015	49.485	0.000	0.000	0.000	0.000	0.000	0.000
139	A	150	GLN	0	0.026	0.006	48.531	0.000	0.000	0.000	0.000	0.000	0.000
140	A	151	LEU	0	0.022	0.013	45.995	0.000	0.000	0.000	0.000	0.000	0.000
141	A	152	ALA	0	0.023	0.018	49.950	0.000	0.000	0.000	0.000	0.000	0.000
142	A	153	ARG	1	0.994	0.984	49.715	0.001	0.001	0.000	0.000	0.000	0.000
143	A	154	GLN	0	-0.008	0.001	47.138	0.000	0.000	0.000	0.000	0.000	0.000
144	A	155	PRO	0	-0.032	-0.024	45.573	0.000	0.000	0.000	0.000	0.000	0.000
145	A	156	VAL	0	0.078	0.032	40.385	0.000	0.000	0.000	0.000	0.000	0.000
146	A	157	ARG	1	0.976	1.002	35.863	0.007	0.007	0.000	0.000	0.000	0.000
147	A	158	PRO	0	-0.021	-0.025	40.456	0.000	0.000	0.000	0.000	0.000	0.000
148	A	159	LEU	0	0.038	0.039	42.893	0.000	0.000	0.000	0.000	0.000	0.000
149	A	160	ALA	0	0.047	0.014	37.931	0.000	0.000	0.000	0.000	0.000	0.000
150	A	161	GLN	0	-0.011	-0.009	35.773	0.000	0.000	0.000	0.000	0.000	0.000
151	A	162	VAL	0	-0.008	0.003	39.107	0.000	0.000	0.000	0.000	0.000	0.000
152	A	163	LEU	0	-0.018	-0.011	40.397	0.000	0.000	0.000	0.000	0.000	0.000
153	A	164	ILE	0	0.024	0.011	34.540	0.000	0.000	0.000	0.000	0.000	0.000
154	A	165	GLY	0	0.023	0.014	37.387	0.000	0.000	0.000	0.000	0.000	0.000
155	A	166	ALA	0	-0.009	-0.002	39.067	0.000	0.000	0.000	0.000	0.000	0.000
156	A	167	LEU	0	-0.016	-0.017	37.406	0.001	0.001	0.000	0.000	0.000	0.000
157	A	168	ASP	-1	-0.882	-0.936	34.036	0.000	0.000	0.000	0.000	0.000	0.000
158	A	169	GLU	-1	-0.958	-0.973	36.287	0.003	0.003	0.000	0.000	0.000	0.000
159	A	170	ALA	0	-0.038	-0.020	39.094	0.001	0.001	0.000	0.000	0.000	0.000
160	A	171	ALA	0	-0.009	-0.006	34.578	0.001	0.001	0.000	0.000	0.000	0.000
161	A	172	MET	0	0.026	0.012	34.401	0.001	0.001	0.000	0.000	0.000	0.000
162	A	173	PHE	0	0.012	0.018	36.556	0.001	0.001	0.000	0.000	0.000	0.000
163	A	174	ILE	0	-0.068	-0.039	37.622	0.001	0.001	0.000	0.000	0.000	0.000
164	A	175	ALA	0	-0.040	-0.021	34.137	0.001	0.001	0.000	0.000	0.000	0.000
165	A	176	THR	0	-0.033	-0.014	36.097	0.001	0.001	0.000	0.000	0.000	0.000
166	A	177	ALA	0	0.011	0.019	38.240	0.000	0.000	0.000	0.000	0.000	0.000
167	A	178	ASP	-1	-0.888	-0.938	40.896	0.007	0.007	0.000	0.000	0.000	0.000
168	A	179	ASP	-1	-0.911	-0.970	42.965	0.008	0.008	0.000	0.000	0.000	0.000
169	A	180	PRO	0	0.039	0.008	38.896	0.000	0.000	0.000	0.000	0.000	0.000
170	A	181	LYS	1	0.907	0.952	37.422	-0.009	-0.009	0.000	0.000	0.000	0.000
171	A	182	ARG	1	0.905	0.967	42.631	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	183	ALA	0	0.072	0.049	42.369	0.000	0.000	0.000	0.000	0.000	0.000
173	A	184	ARG	1	0.958	0.986	36.505	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	185	ARG	1	0.913	0.949	42.080	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	186	GLU	-1	-0.899	-0.963	45.321	0.005	0.005	0.000	0.000	0.000	0.000
176	A	187	THR	0	0.036	0.011	42.206	0.000	0.000	0.000	0.000	0.000	0.000
177	A	188	ARG	1	0.969	0.990	39.863	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	189	GLN	0	0.000	0.017	44.554	0.000	0.000	0.000	0.000	0.000	0.000
179	A	190	VAL	0	0.002	0.001	46.972	0.000	0.000	0.000	0.000	0.000	0.000
180	A	191	LEU	0	0.042	0.019	41.614	0.000	0.000	0.000	0.000	0.000	0.000
181	A	192	ARG	1	0.914	0.974	44.814	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	193	ARG	1	0.893	0.916	47.610	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	194	LEU	0	0.005	0.016	46.289	0.000	0.000	0.000	0.000	0.000	0.000
184	A	195	ILE	0	0.006	0.006	44.202	0.000	0.000	0.000	0.000	0.000	0.000
185	A	196	ASP	-1	-0.829	-0.937	47.913	0.004	0.004	0.000	0.000	0.000	0.000
186	A	197	GLY	0	-0.054	-0.008	51.076	0.000	0.000	0.000	0.000	0.000	0.000
187	A	198	MET	0	-0.074	-0.036	48.799	0.000	0.000	0.000	0.000	0.000	0.000
188	A	199	LEU	0	-0.043	-0.016	46.571	0.000	0.000	0.000	0.000	0.000	0.000
189	A	200	ASN	0	-0.053	-0.007	50.830	0.000	0.000	0.000	0.000	0.000	0.000
190	A	201	GLY	0	0.018	0.001	49.905	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:SER)