FMO DATABASE

FMODB ID: YNNR2

Calculation Name: 4Q25-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4Q25

Chain ID: A

ChEMBL ID:

UniProt ID: Q51547

Base Structure: X-ray

Registration Date: 2023-09-27

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	211
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2452492.437
FMO2-HF: Nuclear repulsion	2368560.615305
FMO2-HF: Total energy	-83931.821695
FMO2-MP2: Total energy	-84176.10946

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.
-5.276	1.72	3.204	-4.887	-5.315	0.007

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 : 0.070 / q_NPA : 0.024

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	GLN	0	-0.006	-0.028	3.375	-3.479	1.543	0.012	-2.594	-2.441	0.015
4	A	15	PHE	0	0.004	-0.006	2.246	-0.675	0.409	3.155	-1.935	-2.304	-0.005
5	A	16	ASN	0	0.033	-0.022	3.404	-0.537	0.353	0.037	-0.358	-0.570	-0.003
6	A	17	ALA	0	0.002	0.031	6.141	0.201	0.201	0.000	0.000	0.000	0.000
7	A	18	GLU	-1	-0.762	-0.854	6.622	-0.337	-0.337	0.000	0.000	0.000	0.000
8	A	19	LEU	0	-0.010	-0.007	7.474	0.131	0.131	0.000	0.000	0.000	0.000
9	A	20	GLU	-1	-0.798	-0.862	9.640	0.064	0.064	0.000	0.000	0.000	0.000
10	A	21	ASP	-1	-0.924	-0.962	11.823	-0.301	-0.301	0.000	0.000	0.000	0.000
11	A	22	VAL	0	0.014	0.014	12.064	0.038	0.038	0.000	0.000	0.000	0.000
12	A	23	ARG	1	0.736	0.840	13.949	0.009	0.009	0.000	0.000	0.000	0.000
13	A	24	SER	0	-0.051	-0.031	15.841	0.015	0.015	0.000	0.000	0.000	0.000
14	A	25	HIS	0	-0.040	-0.037	16.441	0.006	0.006	0.000	0.000	0.000	0.000
15	A	26	LEU	0	0.034	0.028	18.528	0.007	0.007	0.000	0.000	0.000	0.000
16	A	27	LEU	0	-0.025	-0.005	19.482	0.004	0.004	0.000	0.000	0.000	0.000
17	A	28	ALA	0	-0.006	-0.003	21.741	0.004	0.004	0.000	0.000	0.000	0.000
18	A	29	MET	0	-0.045	-0.014	23.050	0.003	0.003	0.000	0.000	0.000	0.000
19	A	30	GLY	0	0.032	-0.004	24.455	0.003	0.003	0.000	0.000	0.000	0.000
20	A	31	GLY	0	0.017	0.010	26.162	0.003	0.003	0.000	0.000	0.000	0.000
21	A	32	LEU	0	-0.052	-0.031	27.760	0.001	0.001	0.000	0.000	0.000	0.000
22	A	33	VAL	0	0.035	0.011	28.509	0.001	0.001	0.000	0.000	0.000	0.000
23	A	34	GLU	-1	-0.866	-0.929	30.425	0.004	0.004	0.000	0.000	0.000	0.000
24	A	35	LYS	1	0.858	0.914	32.221	0.018	0.018	0.000	0.000	0.000	0.000
25	A	36	GLN	0	-0.009	-0.019	33.655	0.001	0.001	0.000	0.000	0.000	0.000
26	A	37	VAL	0	-0.013	-0.004	34.474	0.001	0.001	0.000	0.000	0.000	0.000
27	A	38	ASN	0	-0.044	-0.026	36.514	0.002	0.002	0.000	0.000	0.000	0.000
28	A	39	ASP	-1	-0.840	-0.908	38.182	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	40	ALA	0	0.008	0.015	39.465	0.000	0.000	0.000	0.000	0.000	0.000
30	A	41	VAL	0	-0.006	-0.008	40.763	0.001	0.001	0.000	0.000	0.000	0.000
31	A	42	ASN	0	0.003	0.005	41.769	0.002	0.002	0.000	0.000	0.000	0.000
32	A	43	ALA	0	0.019	0.027	43.888	0.000	0.000	0.000	0.000	0.000	0.000
33	A	44	LEU	0	-0.022	-0.020	45.497	0.000	0.000	0.000	0.000	0.000	0.000
34	A	45	ILE	0	-0.118	-0.064	46.865	0.000	0.000	0.000	0.000	0.000	0.000
35	A	46	ASP	-1	-0.915	-0.957	47.581	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	47	ALA	0	-0.032	-0.013	50.112	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	48	ASP	-1	-0.851	-0.920	47.465	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	49	SER	0	0.019	-0.028	47.266	0.000	0.000	0.000	0.000	0.000	0.000
39	A	50	GLY	0	-0.013	0.005	46.894	0.000	0.000	0.000	0.000	0.000	0.000
40	A	51	LEU	0	-0.034	-0.011	41.507	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	52	ALA	0	0.007	-0.006	42.468	0.000	0.000	0.000	0.000	0.000	0.000
42	A	53	GLN	0	-0.065	-0.060	42.428	0.002	0.002	0.000	0.000	0.000	0.000
43	A	54	GLN	0	-0.012	-0.001	39.035	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	55	VAL	0	0.027	0.014	37.936	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	56	ARG	1	0.868	0.928	37.417	0.005	0.005	0.000	0.000	0.000	0.000
46	A	57	GLU	-1	-0.871	-0.911	37.653	-0.016	-0.016	0.000	0.000	0.000	0.000
47	A	58	ILE	0	-0.026	-0.007	32.715	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	59	ASP	-1	-0.786	-0.904	32.785	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	60	ASP	-1	-0.922	-0.952	32.405	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	61	GLN	0	-0.072	-0.035	28.081	0.000	0.000	0.000	0.000	0.000	0.000
51	A	62	ILE	0	0.015	0.007	28.153	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	63	ASN	0	-0.021	-0.025	27.425	0.000	0.000	0.000	0.000	0.000	0.000
53	A	64	GLN	0	-0.053	-0.025	25.072	0.006	0.006	0.000	0.000	0.000	0.000
54	A	65	MET	0	-0.048	-0.028	23.770	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	66	GLU	-1	-0.837	-0.921	22.641	0.007	0.007	0.000	0.000	0.000	0.000
56	A	67	ARG	1	0.918	0.965	22.465	0.012	0.012	0.000	0.000	0.000	0.000
57	A	68	ASN	0	-0.032	-0.016	20.681	0.006	0.006	0.000	0.000	0.000	0.000
58	A	69	ILE	0	0.018	0.012	17.708	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	70	ASP	-1	-0.856	-0.924	17.473	0.043	0.043	0.000	0.000	0.000	0.000
60	A	71	GLU	-1	-0.958	-0.986	17.810	0.021	0.021	0.000	0.000	0.000	0.000
61	A	72	GLU	-1	-0.859	-0.911	13.549	-0.133	-0.133	0.000	0.000	0.000	0.000
62	A	73	CYS	0	-0.022	-0.020	13.116	0.006	0.006	0.000	0.000	0.000	0.000
63	A	74	VAL	0	0.002	0.007	13.536	0.050	0.050	0.000	0.000	0.000	0.000
64	A	75	ARG	1	0.833	0.910	12.283	0.159	0.159	0.000	0.000	0.000	0.000
65	A	76	ILE	0	-0.017	-0.010	7.848	0.073	0.073	0.000	0.000	0.000	0.000
66	A	77	LEU	0	-0.023	-0.013	8.778	0.149	0.149	0.000	0.000	0.000	0.000
67	A	78	ALA	0	-0.027	0.008	10.892	0.083	0.083	0.000	0.000	0.000	0.000
68	A	79	ARG	1	0.735	0.842	6.523	0.235	0.235	0.000	0.000	0.000	0.000
69	A	80	ARG	1	0.914	0.958	5.462	-1.269	-1.269	0.000	0.000	0.000	0.000
70	A	81	GLN	0	0.006	0.003	8.357	-0.052	-0.052	0.000	0.000	0.000	0.000
71	A	82	PRO	0	0.044	0.033	7.158	0.183	0.183	0.000	0.000	0.000	0.000
72	A	83	ALA	0	0.006	0.002	7.549	-0.058	-0.058	0.000	0.000	0.000	0.000
73	A	84	ALA	0	0.042	-0.003	9.111	-0.058	-0.058	0.000	0.000	0.000	0.000
74	A	85	SER	0	0.002	-0.004	9.875	-0.034	-0.034	0.000	0.000	0.000	0.000
75	A	86	ASP	-1	-0.846	-0.930	6.707	0.472	0.472	0.000	0.000	0.000	0.000
76	A	87	LEU	0	-0.028	-0.002	10.139	-0.053	-0.053	0.000	0.000	0.000	0.000
77	A	88	ARG	1	0.828	0.921	12.608	-0.270	-0.270	0.000	0.000	0.000	0.000
78	A	89	LEU	0	0.014	0.025	11.108	-0.028	-0.028	0.000	0.000	0.000	0.000
79	A	90	ILE	0	0.078	0.032	10.881	-0.029	-0.029	0.000	0.000	0.000	0.000
80	A	91	ILE	0	-0.032	-0.012	14.293	-0.024	-0.024	0.000	0.000	0.000	0.000
81	A	92	SER	0	-0.022	-0.032	17.144	-0.016	-0.016	0.000	0.000	0.000	0.000
82	A	93	ILE	0	0.013	0.025	14.516	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	94	SER	0	0.015	0.005	18.067	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	95	LYS	1	0.911	0.954	19.810	-0.110	-0.110	0.000	0.000	0.000	0.000
85	A	96	SER	0	0.020	-0.004	20.911	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	97	VAL	0	0.040	0.010	21.049	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	98	ILE	0	0.007	0.017	23.782	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	99	ASP	-1	-0.823	-0.894	26.475	0.042	0.042	0.000	0.000	0.000	0.000
89	A	100	LEU	0	-0.007	-0.009	24.228	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	101	GLU	-1	-0.781	-0.858	27.731	0.009	0.009	0.000	0.000	0.000	0.000
91	A	102	ARG	1	0.822	0.890	29.397	-0.023	-0.023	0.000	0.000	0.000	0.000
92	A	103	ILE	0	-0.028	-0.013	29.740	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	104	GLY	0	0.053	0.027	31.831	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	105	ASP	-1	-0.764	-0.865	33.289	0.010	0.010	0.000	0.000	0.000	0.000
95	A	106	GLU	-1	-0.901	-0.949	35.532	0.015	0.015	0.000	0.000	0.000	0.000
96	A	107	ALA	0	0.001	0.006	36.234	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	108	SER	0	-0.007	0.003	37.341	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	109	LYS	1	0.738	0.835	38.137	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	110	VAL	0	-0.011	0.003	41.194	0.000	0.000	0.000	0.000	0.000	0.000
100	A	111	ALA	0	0.043	0.027	41.705	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	112	ARG	1	0.910	0.947	43.053	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	113	ARG	1	0.830	0.941	45.573	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	114	ALA	0	0.030	0.016	46.274	0.000	0.000	0.000	0.000	0.000	0.000
104	A	115	ILE	0	-0.005	0.003	45.944	0.000	0.000	0.000	0.000	0.000	0.000
105	A	116	GLN	0	-0.040	-0.020	49.543	0.000	0.000	0.000	0.000	0.000	0.000
106	A	117	LEU	0	0.004	-0.014	50.216	0.000	0.000	0.000	0.000	0.000	0.000
107	A	118	CYS	0	-0.059	0.004	51.952	0.000	0.000	0.000	0.000	0.000	0.000
108	A	119	GLU	-1	-0.996	-0.987	53.539	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	120	GLU	-1	-0.860	-0.910	55.440	0.004	0.004	0.000	0.000	0.000	0.000
110	A	121	GLY	0	-0.025	0.002	57.031	0.000	0.000	0.000	0.000	0.000	0.000
111	A	122	GLU	-1	-0.925	-0.960	55.830	0.002	0.002	0.000	0.000	0.000	0.000
112	A	123	SER	0	-0.021	-0.035	54.856	0.000	0.000	0.000	0.000	0.000	0.000
113	A	124	PRO	0	-0.026	-0.004	56.761	0.000	0.000	0.000	0.000	0.000	0.000
114	A	125	ARG	1	0.816	0.887	56.157	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	126	GLY	0	0.081	0.040	52.612	0.000	0.000	0.000	0.000	0.000	0.000
116	A	127	TYR	0	0.066	0.046	50.653	0.001	0.001	0.000	0.000	0.000	0.000
117	A	128	VAL	0	-0.031	-0.006	49.587	0.000	0.000	0.000	0.000	0.000	0.000
118	A	129	GLU	-1	-0.837	-0.939	48.776	0.010	0.010	0.000	0.000	0.000	0.000
119	A	130	VAL	0	0.011	0.004	45.491	0.001	0.001	0.000	0.000	0.000	0.000
120	A	131	ARG	1	0.899	0.944	43.936	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	132	HIS	0	-0.043	-0.028	44.179	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	133	ILE	0	0.009	0.007	41.963	0.001	0.001	0.000	0.000	0.000	0.000
123	A	134	GLY	0	0.028	0.012	40.731	0.001	0.001	0.000	0.000	0.000	0.000
124	A	135	SER	0	-0.046	-0.033	39.338	0.000	0.000	0.000	0.000	0.000	0.000
125	A	136	GLN	0	-0.056	-0.039	38.546	0.002	0.002	0.000	0.000	0.000	0.000
126	A	137	VAL	0	0.012	0.004	36.258	0.002	0.002	0.000	0.000	0.000	0.000
127	A	138	GLN	0	0.015	0.012	34.856	0.001	0.001	0.000	0.000	0.000	0.000
128	A	139	LYS	1	0.820	0.898	33.691	-0.022	-0.022	0.000	0.000	0.000	0.000
129	A	140	MET	0	-0.032	-0.009	32.645	0.001	0.001	0.000	0.000	0.000	0.000
130	A	141	VAL	0	0.018	0.014	29.588	0.003	0.003	0.000	0.000	0.000	0.000
131	A	142	GLN	0	-0.022	-0.018	28.838	0.003	0.003	0.000	0.000	0.000	0.000
132	A	143	GLU	-1	-0.860	-0.904	28.138	0.028	0.028	0.000	0.000	0.000	0.000
133	A	144	ALA	0	0.021	0.014	26.900	0.005	0.005	0.000	0.000	0.000	0.000
134	A	145	LEU	0	-0.015	0.004	24.196	0.005	0.005	0.000	0.000	0.000	0.000
135	A	146	ASP	-1	-0.814	-0.898	23.374	0.031	0.031	0.000	0.000	0.000	0.000
136	A	147	ALA	0	-0.040	-0.022	23.543	0.005	0.005	0.000	0.000	0.000	0.000
137	A	148	PHE	0	0.008	-0.019	16.793	0.013	0.013	0.000	0.000	0.000	0.000
138	A	149	ALA	0	-0.040	-0.016	19.097	0.007	0.007	0.000	0.000	0.000	0.000
139	A	150	ARG	1	0.707	0.820	19.229	-0.045	-0.045	0.000	0.000	0.000	0.000
140	A	151	PHE	0	-0.038	-0.014	14.130	0.016	0.016	0.000	0.000	0.000	0.000
141	A	152	ASP	-1	-0.760	-0.851	19.563	0.073	0.073	0.000	0.000	0.000	0.000
142	A	153	ALA	0	-0.020	-0.041	23.007	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	154	ASP	-1	-0.933	-0.956	24.615	0.077	0.077	0.000	0.000	0.000	0.000
144	A	155	LEU	0	-0.011	-0.005	27.018	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	156	ALA	0	0.022	0.020	25.364	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	157	LEU	0	-0.024	-0.007	27.534	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	158	SER	0	-0.048	-0.031	29.960	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	159	VAL	0	0.049	0.023	29.825	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	160	ALA	0	0.020	0.001	30.416	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	161	GLN	0	-0.083	-0.051	32.393	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	162	TYR	0	-0.052	-0.041	35.224	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	163	ASP	-1	-0.740	-0.856	35.087	0.033	0.033	0.000	0.000	0.000	0.000
153	A	164	LYS	1	0.932	0.968	37.171	-0.042	-0.042	0.000	0.000	0.000	0.000
154	A	165	THR	0	-0.051	-0.029	40.027	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	166	VAL	0	0.073	0.046	38.814	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	167	ASP	-1	-0.796	-0.894	40.440	0.027	0.027	0.000	0.000	0.000	0.000
157	A	168	ARG	1	0.831	0.913	42.488	-0.024	-0.024	0.000	0.000	0.000	0.000
158	A	169	GLU	-1	-0.790	-0.878	44.251	0.017	0.017	0.000	0.000	0.000	0.000
159	A	170	TYR	0	0.047	0.034	44.232	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	171	LYS	1	0.821	0.906	43.247	-0.027	-0.027	0.000	0.000	0.000	0.000
161	A	172	THR	0	-0.080	-0.044	48.655	0.000	0.000	0.000	0.000	0.000	0.000
162	A	173	ALA	0	0.034	0.023	49.046	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	174	LEU	0	0.030	0.019	49.499	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	175	ARG	1	0.892	0.953	51.626	-0.019	-0.019	0.000	0.000	0.000	0.000
165	A	176	GLU	-1	-0.795	-0.869	54.379	0.010	0.010	0.000	0.000	0.000	0.000
166	A	177	LEU	0	0.008	-0.001	51.579	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	178	VAL	0	0.002	-0.011	54.365	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	179	THR	0	-0.060	-0.049	56.931	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	180	TYR	0	-0.002	-0.008	58.715	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	181	MET	0	-0.018	-0.002	55.471	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	182	MET	0	-0.103	-0.050	60.430	0.000	0.000	0.000	0.000	0.000	0.000
172	A	183	GLU	-1	-0.942	-0.954	63.234	0.008	0.008	0.000	0.000	0.000	0.000
173	A	184	ASP	-1	-0.855	-0.933	63.403	0.005	0.005	0.000	0.000	0.000	0.000
174	A	185	PRO	0	0.033	0.005	63.005	0.000	0.000	0.000	0.000	0.000	0.000
175	A	186	ARG	1	0.879	0.938	62.971	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	187	ALA	0	0.003	0.006	60.102	0.000	0.000	0.000	0.000	0.000	0.000
177	A	188	ILE	0	-0.012	0.008	58.082	0.000	0.000	0.000	0.000	0.000	0.000
178	A	189	SER	0	-0.034	-0.034	56.575	0.001	0.001	0.000	0.000	0.000	0.000
179	A	190	ARG	1	0.908	0.963	55.023	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	191	VAL	0	0.007	-0.014	54.127	0.000	0.000	0.000	0.000	0.000	0.000
181	A	192	LEU	0	-0.007	-0.013	52.884	0.001	0.001	0.000	0.000	0.000	0.000
182	A	193	ASN	0	0.001	-0.008	50.369	0.001	0.001	0.000	0.000	0.000	0.000
183	A	194	ILE	0	0.044	0.027	49.035	0.000	0.000	0.000	0.000	0.000	0.000
184	A	195	ILE	0	-0.022	-0.004	48.425	0.001	0.001	0.000	0.000	0.000	0.000
185	A	196	TRP	0	-0.050	-0.035	46.625	0.002	0.002	0.000	0.000	0.000	0.000
186	A	197	ALA	0	0.033	0.022	44.628	0.001	0.001	0.000	0.000	0.000	0.000
187	A	198	LEU	0	-0.005	-0.005	43.620	0.001	0.001	0.000	0.000	0.000	0.000
188	A	199	ARG	1	0.836	0.913	40.883	-0.022	-0.022	0.000	0.000	0.000	0.000
189	A	200	SER	0	0.013	-0.032	40.404	0.001	0.001	0.000	0.000	0.000	0.000
190	A	201	LEU	0	-0.020	-0.011	39.071	0.001	0.001	0.000	0.000	0.000	0.000
191	A	202	GLU	-1	-0.802	-0.899	38.730	0.024	0.024	0.000	0.000	0.000	0.000
192	A	203	ARG	1	0.733	0.871	34.786	-0.025	-0.025	0.000	0.000	0.000	0.000
193	A	204	ILE	0	0.005	0.005	34.081	0.002	0.002	0.000	0.000	0.000	0.000
194	A	205	GLY	0	0.019	0.014	33.780	0.001	0.001	0.000	0.000	0.000	0.000
195	A	206	ASP	-1	-0.773	-0.870	34.027	0.034	0.034	0.000	0.000	0.000	0.000
196	A	207	HIS	0	-0.055	-0.051	30.589	0.002	0.002	0.000	0.000	0.000	0.000
197	A	208	ALA	0	0.013	0.016	29.465	0.003	0.003	0.000	0.000	0.000	0.000
198	A	209	ARG	1	0.752	0.861	29.135	-0.037	-0.037	0.000	0.000	0.000	0.000
199	A	210	ASN	0	-0.029	-0.017	28.311	0.006	0.006	0.000	0.000	0.000	0.000
200	A	211	ILE	0	0.017	0.001	23.943	0.008	0.008	0.000	0.000	0.000	0.000
201	A	212	ALA	0	-0.005	0.007	24.438	0.006	0.006	0.000	0.000	0.000	0.000
202	A	213	GLU	-1	-0.909	-0.973	25.320	0.068	0.068	0.000	0.000	0.000	0.000
203	A	214	LEU	0	-0.047	-0.021	21.758	0.013	0.013	0.000	0.000	0.000	0.000
204	A	215	VAL	0	0.034	0.028	20.841	0.016	0.016	0.000	0.000	0.000	0.000
205	A	216	ILE	0	-0.011	-0.003	21.256	0.013	0.013	0.000	0.000	0.000	0.000
206	A	217	TYR	0	-0.050	-0.031	18.688	0.016	0.016	0.000	0.000	0.000	0.000
207	A	218	LEU	0	-0.010	0.007	15.519	0.020	0.020	0.000	0.000	0.000	0.000
208	A	219	VAL	0	0.007	0.014	17.372	0.030	0.030	0.000	0.000	0.000	0.000
209	A	220	ARG	1	0.920	0.956	19.196	-0.086	-0.086	0.000	0.000	0.000	0.000
210	A	221	GLY	0	-0.035	0.000	18.839	0.007	0.007	0.000	0.000	0.000	0.000
211	A	222	THR	0	-0.024	-0.015	19.799	-0.002	-0.002	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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