FMO DATABASE

FMODB ID: 98YN2

Calculation Name: 3AUF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3AUF

Chain ID: A

ChEMBL ID:

UniProt ID: E5RXD0

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	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	212
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2377173.027222
FMO2-HF: Nuclear repulsion	2296347.20822
FMO2-HF: Total energy	-80825.819002
FMO2-MP2: Total energy	-81062.052173

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:-11:SER)

Summations of interaction energy for fragment #1(A:-11: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.
0.615	2.473	-0.032	-0.825	-1.001	0

Interaction energy analysis for fragmet #1(A:-11:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : -0.013

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].
3	A	-9	GLY	0	0.026	0.017	3.803	0.286	1.961	-0.031	-0.812	-0.832
4	A	-8	GLU	-1	-0.812	-0.894	4.708	1.401	1.584	-0.001	-0.013	-0.169
5	A	-7	ASN	0	-0.044	-0.032	5.235	-0.416	-0.416	0.000	0.000	0.000
6	A	-6	LEU	0	-0.011	0.000	7.881	0.059	0.059	0.000	0.000	0.000
7	A	-5	TYR	0	0.003	-0.007	11.489	-0.002	-0.002	0.000	0.000	0.000
8	A	-4	PHE	0	-0.049	-0.010	9.464	-0.017	-0.017	0.000	0.000	0.000
9	A	-3	GLN	0	0.051	0.018	9.533	0.042	0.042	0.000	0.000	0.000
10	A	-2	GLY	0	-0.010	-0.009	9.472	-0.150	-0.150	0.000	0.000	0.000
11	A	-1	HIS	0	-0.081	-0.053	7.986	-0.372	-0.372	0.000	0.000	0.000
12	A	1	MET	0	-0.032	0.012	10.635	-0.169	-0.169	0.000	0.000	0.000
13	A	2	ILE	0	-0.015	-0.005	13.686	-0.038	-0.038	0.000	0.000	0.000
14	A	3	ARG	1	0.802	0.874	16.668	-0.275	-0.275	0.000	0.000	0.000
15	A	4	ILE	0	0.036	0.004	19.035	-0.006	-0.006	0.000	0.000	0.000
16	A	5	GLY	0	0.048	0.029	22.217	-0.012	-0.012	0.000	0.000	0.000
17	A	6	VAL	0	-0.051	-0.026	25.664	-0.001	-0.001	0.000	0.000	0.000
18	A	7	LEU	0	0.023	0.027	27.805	-0.006	-0.006	0.000	0.000	0.000
19	A	8	ILE	0	-0.034	-0.014	31.071	-0.003	-0.003	0.000	0.000	0.000
20	A	9	SER	0	0.029	-0.021	33.727	0.000	0.000	0.000	0.000	0.000
21	A	10	GLY	0	-0.001	-0.017	36.569	-0.004	-0.004	0.000	0.000	0.000
22	A	11	SER	0	0.014	0.009	37.196	0.003	0.003	0.000	0.000	0.000
23	A	12	GLY	0	0.069	0.040	33.261	0.001	0.001	0.000	0.000	0.000
24	A	13	THR	0	-0.010	-0.015	32.458	0.003	0.003	0.000	0.000	0.000
25	A	14	ASN	0	0.064	0.001	28.152	0.002	0.002	0.000	0.000	0.000
26	A	15	LEU	0	-0.005	0.013	27.543	0.005	0.005	0.000	0.000	0.000
27	A	16	GLN	0	-0.025	-0.009	27.689	0.004	0.004	0.000	0.000	0.000
28	A	17	ALA	0	0.049	0.036	25.517	0.002	0.002	0.000	0.000	0.000
29	A	18	ILE	0	-0.005	0.003	22.315	0.006	0.006	0.000	0.000	0.000
30	A	19	LEU	0	0.007	0.004	23.180	0.013	0.013	0.000	0.000	0.000
31	A	20	ASP	-1	-0.806	-0.898	24.495	0.066	0.066	0.000	0.000	0.000
32	A	21	GLY	0	-0.013	0.000	21.318	0.000	0.000	0.000	0.000	0.000
33	A	22	CYS	0	-0.060	-0.023	19.599	0.017	0.017	0.000	0.000	0.000
34	A	23	ARG	1	0.814	0.894	20.322	-0.058	-0.058	0.000	0.000	0.000
35	A	24	GLU	-1	-0.858	-0.914	21.674	0.049	0.049	0.000	0.000	0.000
36	A	25	GLY	0	0.015	0.019	17.698	-0.012	-0.012	0.000	0.000	0.000
37	A	26	ARG	1	0.811	0.890	15.931	-0.045	-0.045	0.000	0.000	0.000
38	A	27	ILE	0	-0.056	-0.013	15.652	0.008	0.008	0.000	0.000	0.000
39	A	28	PRO	0	0.037	0.025	11.915	-0.030	-0.030	0.000	0.000	0.000
40	A	29	GLY	0	0.066	0.015	14.337	0.048	0.048	0.000	0.000	0.000
41	A	30	ARG	1	0.924	0.972	17.192	-0.231	-0.231	0.000	0.000	0.000
42	A	31	VAL	0	0.007	0.002	20.947	0.007	0.007	0.000	0.000	0.000
43	A	32	ALA	0	-0.052	-0.019	23.987	-0.007	-0.007	0.000	0.000	0.000
44	A	33	VAL	0	0.024	0.012	25.582	-0.010	-0.010	0.000	0.000	0.000
45	A	34	VAL	0	-0.008	0.002	28.197	0.005	0.005	0.000	0.000	0.000
46	A	35	ILE	0	0.011	0.004	30.628	-0.005	-0.005	0.000	0.000	0.000
47	A	36	SER	0	0.002	-0.011	33.438	0.000	0.000	0.000	0.000	0.000
48	A	37	ASP	-1	-0.836	-0.889	36.307	0.053	0.053	0.000	0.000	0.000
49	A	38	ARG	1	0.895	0.936	38.938	-0.047	-0.047	0.000	0.000	0.000
50	A	39	ALA	0	0.047	0.027	40.359	0.002	0.002	0.000	0.000	0.000
51	A	40	ASP	-1	-0.919	-0.956	42.128	0.037	0.037	0.000	0.000	0.000
52	A	41	ALA	0	-0.029	0.011	38.097	-0.001	-0.001	0.000	0.000	0.000
53	A	42	TYR	0	0.038	-0.001	37.119	0.001	0.001	0.000	0.000	0.000
54	A	43	GLY	0	0.007	-0.006	34.838	0.001	0.001	0.000	0.000	0.000
55	A	44	LEU	0	0.030	0.003	34.190	0.004	0.004	0.000	0.000	0.000
56	A	45	GLU	-1	-0.792	-0.871	35.838	0.045	0.045	0.000	0.000	0.000
57	A	46	ARG	1	0.801	0.899	32.525	-0.048	-0.048	0.000	0.000	0.000
58	A	47	ALA	0	0.008	-0.001	31.278	0.002	0.002	0.000	0.000	0.000
59	A	48	ARG	1	0.954	0.976	32.033	-0.048	-0.048	0.000	0.000	0.000
60	A	49	ARG	1	0.821	0.902	34.200	-0.040	-0.040	0.000	0.000	0.000
61	A	50	ALA	0	-0.046	-0.011	28.720	-0.001	-0.001	0.000	0.000	0.000
62	A	51	GLY	0	-0.013	-0.004	29.296	0.006	0.006	0.000	0.000	0.000
63	A	52	VAL	0	-0.055	-0.024	27.424	0.006	0.006	0.000	0.000	0.000
64	A	53	ASP	-1	-0.835	-0.884	30.101	0.081	0.081	0.000	0.000	0.000
65	A	54	ALA	0	-0.020	-0.018	31.740	0.004	0.004	0.000	0.000	0.000
66	A	55	LEU	0	-0.016	-0.011	33.626	-0.005	-0.005	0.000	0.000	0.000
67	A	56	HIS	0	-0.031	-0.025	36.135	-0.002	-0.002	0.000	0.000	0.000
68	A	57	MET	0	-0.043	-0.010	36.345	0.001	0.001	0.000	0.000	0.000
69	A	58	ASP	-1	-0.792	-0.906	39.432	0.044	0.044	0.000	0.000	0.000
70	A	59	PRO	0	-0.047	-0.044	40.707	0.000	0.000	0.000	0.000	0.000
71	A	60	ALA	0	-0.037	-0.010	42.867	0.000	0.000	0.000	0.000	0.000
72	A	61	ALA	0	-0.014	0.010	44.552	-0.002	-0.002	0.000	0.000	0.000
73	A	62	TYR	0	-0.019	-0.021	40.612	0.002	0.002	0.000	0.000	0.000
74	A	63	PRO	0	0.023	0.016	44.859	-0.001	-0.001	0.000	0.000	0.000
75	A	64	SER	0	0.008	-0.007	43.848	0.000	0.000	0.000	0.000	0.000
76	A	65	ARG	1	0.997	0.987	40.933	-0.043	-0.043	0.000	0.000	0.000
77	A	66	THR	0	0.010	0.000	38.713	0.003	0.003	0.000	0.000	0.000
78	A	67	ALA	0	0.021	0.021	38.809	0.004	0.004	0.000	0.000	0.000
79	A	68	PHE	0	0.022	0.019	37.308	0.002	0.002	0.000	0.000	0.000
80	A	69	ASP	-1	-0.788	-0.916	34.382	0.079	0.079	0.000	0.000	0.000
81	A	70	ALA	0	-0.025	-0.013	34.568	0.006	0.006	0.000	0.000	0.000
82	A	71	ALA	0	0.033	0.024	35.171	0.004	0.004	0.000	0.000	0.000
83	A	72	LEU	0	-0.007	-0.008	33.106	0.003	0.003	0.000	0.000	0.000
84	A	73	ALA	0	0.025	-0.009	30.744	0.006	0.006	0.000	0.000	0.000
85	A	74	GLU	-1	-0.876	-0.915	30.587	0.084	0.084	0.000	0.000	0.000
86	A	75	ARG	1	0.869	0.914	31.930	-0.072	-0.072	0.000	0.000	0.000
87	A	76	LEU	0	0.002	-0.011	27.437	0.005	0.005	0.000	0.000	0.000
88	A	77	GLN	0	0.009	-0.001	27.245	0.005	0.005	0.000	0.000	0.000
89	A	78	ALA	0	-0.016	0.022	27.770	0.007	0.007	0.000	0.000	0.000
90	A	79	TYR	0	-0.086	-0.073	27.157	0.000	0.000	0.000	0.000	0.000
91	A	80	GLY	0	-0.068	-0.037	24.328	0.011	0.011	0.000	0.000	0.000
92	A	81	VAL	0	-0.073	-0.029	22.541	0.020	0.020	0.000	0.000	0.000
93	A	82	ASP	-1	-0.806	-0.861	18.174	0.294	0.294	0.000	0.000	0.000
94	A	83	LEU	0	-0.014	-0.008	18.096	0.004	0.004	0.000	0.000	0.000
95	A	84	VAL	0	0.044	0.026	21.072	-0.011	-0.011	0.000	0.000	0.000
96	A	85	CYS	0	-0.023	0.002	22.679	0.004	0.004	0.000	0.000	0.000
97	A	86	LEU	0	0.001	0.003	25.264	-0.007	-0.007	0.000	0.000	0.000
98	A	87	ALA	0	0.041	0.014	28.443	-0.002	-0.002	0.000	0.000	0.000
99	A	88	GLY	0	0.000	-0.008	30.192	-0.003	-0.003	0.000	0.000	0.000
100	A	89	TYR	0	0.014	-0.001	32.538	-0.005	-0.005	0.000	0.000	0.000
101	A	90	MET	0	-0.028	-0.013	34.309	-0.001	-0.001	0.000	0.000	0.000
102	A	91	ARG	1	0.879	0.954	36.043	-0.060	-0.060	0.000	0.000	0.000
103	A	92	LEU	0	-0.006	-0.002	35.280	0.003	0.003	0.000	0.000	0.000
104	A	93	VAL	0	0.041	0.032	30.243	-0.001	-0.001	0.000	0.000	0.000
105	A	94	ARG	1	0.894	0.939	33.589	-0.062	-0.062	0.000	0.000	0.000
106	A	95	GLY	0	0.060	0.024	33.248	0.005	0.005	0.000	0.000	0.000
107	A	96	PRO	0	0.005	0.009	32.695	0.005	0.005	0.000	0.000	0.000
108	A	97	MET	0	0.040	0.045	29.013	0.007	0.007	0.000	0.000	0.000
109	A	98	LEU	0	-0.023	-0.013	28.674	0.008	0.008	0.000	0.000	0.000
110	A	99	THR	0	-0.054	-0.043	27.999	0.006	0.006	0.000	0.000	0.000
111	A	100	ALA	0	-0.038	-0.006	28.038	0.007	0.007	0.000	0.000	0.000
112	A	101	PHE	0	-0.021	-0.014	23.868	0.009	0.009	0.000	0.000	0.000
113	A	102	PRO	0	0.045	0.037	23.473	-0.002	-0.002	0.000	0.000	0.000
114	A	103	ASN	0	-0.053	-0.043	20.854	0.005	0.005	0.000	0.000	0.000
115	A	104	ARG	1	0.916	0.952	16.915	-0.264	-0.264	0.000	0.000	0.000
116	A	105	ILE	0	0.006	0.015	21.743	-0.002	-0.002	0.000	0.000	0.000
117	A	106	LEU	0	-0.012	-0.003	19.578	-0.005	-0.005	0.000	0.000	0.000
118	A	107	ASN	0	-0.005	-0.018	24.156	-0.004	-0.004	0.000	0.000	0.000
119	A	108	ILE	0	0.002	0.026	25.892	0.000	0.000	0.000	0.000	0.000
120	A	109	HIS	1	0.770	0.877	28.021	-0.048	-0.048	0.000	0.000	0.000
121	A	110	PRO	0	0.007	0.007	30.839	-0.002	-0.002	0.000	0.000	0.000
122	A	111	SER	0	0.012	-0.015	32.269	-0.002	-0.002	0.000	0.000	0.000
123	A	112	LEU	0	-0.009	0.026	30.160	0.003	0.003	0.000	0.000	0.000
124	A	113	LEU	0	0.000	0.015	29.470	-0.001	-0.001	0.000	0.000	0.000
125	A	114	PRO	0	0.013	-0.017	30.978	-0.001	-0.001	0.000	0.000	0.000
126	A	115	ALA	0	-0.009	0.011	33.529	0.000	0.000	0.000	0.000	0.000
127	A	116	PHE	0	0.013	0.005	35.496	0.002	0.002	0.000	0.000	0.000
128	A	117	PRO	0	0.064	0.051	35.342	0.002	0.002	0.000	0.000	0.000
129	A	118	GLY	0	0.002	0.000	36.119	-0.002	-0.002	0.000	0.000	0.000
130	A	119	LEU	0	-0.024	-0.032	37.558	0.000	0.000	0.000	0.000	0.000
131	A	120	GLU	-1	-0.834	-0.893	39.739	0.025	0.025	0.000	0.000	0.000
132	A	121	ALA	0	0.039	0.031	36.678	-0.002	-0.002	0.000	0.000	0.000
133	A	122	GLN	0	0.048	0.016	36.498	-0.002	-0.002	0.000	0.000	0.000
134	A	123	ARG	1	0.789	0.850	39.644	-0.025	-0.025	0.000	0.000	0.000
135	A	124	GLN	0	-0.034	-0.020	39.884	-0.002	-0.002	0.000	0.000	0.000
136	A	125	ALA	0	-0.004	0.007	39.165	-0.002	-0.002	0.000	0.000	0.000
137	A	126	LEU	0	-0.011	-0.019	41.287	-0.002	-0.002	0.000	0.000	0.000
138	A	127	GLU	-1	-0.882	-0.928	44.217	0.018	0.018	0.000	0.000	0.000
139	A	128	HIS	0	-0.040	-0.014	43.215	0.000	0.000	0.000	0.000	0.000
140	A	129	GLY	0	0.016	0.016	44.951	-0.001	-0.001	0.000	0.000	0.000
141	A	130	VAL	0	-0.078	-0.030	39.289	-0.002	-0.002	0.000	0.000	0.000
142	A	131	LYS	1	0.887	0.906	41.209	-0.005	-0.005	0.000	0.000	0.000
143	A	132	VAL	0	-0.036	-0.013	34.794	-0.002	-0.002	0.000	0.000	0.000
144	A	133	ALA	0	0.021	0.011	35.732	0.002	0.002	0.000	0.000	0.000
145	A	134	GLY	0	0.032	0.003	31.882	-0.003	-0.003	0.000	0.000	0.000
146	A	135	CYS	0	-0.058	0.001	28.879	0.002	0.002	0.000	0.000	0.000
147	A	136	THR	0	0.007	-0.014	26.586	-0.004	-0.004	0.000	0.000	0.000
148	A	137	VAL	0	0.027	0.029	22.370	0.004	0.004	0.000	0.000	0.000
149	A	138	HIS	0	-0.031	-0.020	23.859	-0.006	-0.006	0.000	0.000	0.000
150	A	139	PHE	0	0.075	0.026	17.775	0.003	0.003	0.000	0.000	0.000
151	A	140	VAL	0	-0.050	-0.018	23.928	-0.012	-0.012	0.000	0.000	0.000
152	A	141	THR	0	0.012	0.000	27.078	0.006	0.006	0.000	0.000	0.000
153	A	142	ALA	0	-0.003	-0.019	29.281	-0.003	-0.003	0.000	0.000	0.000
154	A	143	GLY	0	0.008	0.029	32.686	-0.004	-0.004	0.000	0.000	0.000
155	A	144	VAL	0	-0.012	-0.027	32.796	0.003	0.003	0.000	0.000	0.000
156	A	145	ASP	-1	-0.797	-0.885	31.348	0.051	0.051	0.000	0.000	0.000
157	A	146	GLU	-1	-0.874	-0.936	31.415	0.054	0.054	0.000	0.000	0.000
158	A	147	GLY	0	-0.030	-0.003	27.386	0.000	0.000	0.000	0.000	0.000
159	A	148	PRO	0	-0.021	-0.017	22.825	-0.006	-0.006	0.000	0.000	0.000
160	A	149	ILE	0	-0.001	0.004	23.841	0.007	0.007	0.000	0.000	0.000
161	A	150	ILE	0	-0.028	-0.008	18.400	0.000	0.000	0.000	0.000	0.000
162	A	151	LEU	0	0.032	0.011	18.669	-0.010	-0.010	0.000	0.000	0.000
163	A	152	GLN	0	-0.060	-0.044	22.283	0.003	0.003	0.000	0.000	0.000
164	A	153	ALA	0	-0.009	0.008	25.317	-0.007	-0.007	0.000	0.000	0.000
165	A	154	ALA	0	0.006	0.003	27.641	0.004	0.004	0.000	0.000	0.000
166	A	155	VAL	0	-0.020	-0.014	31.180	-0.003	-0.003	0.000	0.000	0.000
167	A	156	PRO	0	0.017	0.012	34.096	0.001	0.001	0.000	0.000	0.000
168	A	157	VAL	0	-0.015	0.001	37.649	0.002	0.002	0.000	0.000	0.000
169	A	158	LEU	0	-0.034	-0.019	40.608	-0.002	-0.002	0.000	0.000	0.000
170	A	159	GLU	-1	-0.816	-0.894	43.442	0.005	0.005	0.000	0.000	0.000
171	A	160	GLY	0	-0.008	-0.007	47.126	-0.001	-0.001	0.000	0.000	0.000
172	A	161	ASP	-1	-0.737	-0.816	41.855	0.009	0.009	0.000	0.000	0.000
173	A	162	THR	0	-0.010	0.000	45.319	0.001	0.001	0.000	0.000	0.000
174	A	163	VAL	0	0.030	-0.013	42.406	0.001	0.001	0.000	0.000	0.000
175	A	164	GLU	-1	-0.829	-0.903	41.658	0.024	0.024	0.000	0.000	0.000
176	A	165	ASP	-1	-0.829	-0.904	40.955	0.012	0.012	0.000	0.000	0.000
177	A	166	LEU	0	-0.007	0.002	37.956	0.000	0.000	0.000	0.000	0.000
178	A	167	ARG	1	0.850	0.911	37.487	-0.025	-0.025	0.000	0.000	0.000
179	A	168	ARG	1	0.863	0.919	36.171	-0.017	-0.017	0.000	0.000	0.000
180	A	169	ARG	1	0.776	0.847	35.282	-0.007	-0.007	0.000	0.000	0.000
181	A	170	ILE	0	0.002	0.004	32.381	-0.001	-0.001	0.000	0.000	0.000
182	A	171	LEU	0	-0.013	0.001	31.515	0.002	0.002	0.000	0.000	0.000
183	A	172	ALA	0	-0.025	-0.010	30.728	0.004	0.004	0.000	0.000	0.000
184	A	173	GLU	-1	-0.784	-0.887	27.534	0.004	0.004	0.000	0.000	0.000
185	A	174	GLU	-1	-0.892	-0.947	26.772	0.047	0.047	0.000	0.000	0.000
186	A	175	HIS	0	-0.027	-0.041	26.147	0.010	0.010	0.000	0.000	0.000
187	A	176	ARG	1	0.858	0.935	22.457	0.002	0.002	0.000	0.000	0.000
188	A	177	ILE	0	0.033	-0.005	21.996	0.006	0.006	0.000	0.000	0.000
189	A	178	TYR	0	-0.022	-0.025	21.520	0.014	0.014	0.000	0.000	0.000
190	A	179	PRO	0	-0.006	-0.022	20.602	0.018	0.018	0.000	0.000	0.000
191	A	180	GLU	-1	-0.915	-0.953	17.274	0.029	0.029	0.000	0.000	0.000
192	A	181	ALA	0	0.017	0.006	16.523	0.018	0.018	0.000	0.000	0.000
193	A	182	ILE	0	0.000	-0.007	16.969	0.026	0.026	0.000	0.000	0.000
194	A	183	ARG	1	0.854	0.928	11.873	-0.056	-0.056	0.000	0.000	0.000
195	A	184	LEU	0	-0.008	-0.002	12.286	0.069	0.069	0.000	0.000	0.000
196	A	185	PHE	0	-0.025	-0.020	12.273	0.051	0.051	0.000	0.000	0.000
197	A	186	ALA	0	0.003	-0.001	12.805	0.044	0.044	0.000	0.000	0.000
198	A	187	GLU	-1	-0.793	-0.879	8.281	0.290	0.290	0.000	0.000	0.000
199	A	188	GLY	0	-0.018	0.001	7.812	0.126	0.126	0.000	0.000	0.000
200	A	189	ARG	1	0.785	0.869	8.134	0.034	0.034	0.000	0.000	0.000
201	A	190	LEU	0	-0.032	0.007	10.763	-0.074	-0.074	0.000	0.000	0.000
202	A	191	VAL	0	0.012	0.000	13.212	0.035	0.035	0.000	0.000	0.000
203	A	192	ILE	0	-0.015	0.002	15.906	-0.030	-0.030	0.000	0.000	0.000
204	A	193	GLU	-1	-0.817	-0.896	19.263	0.116	0.116	0.000	0.000	0.000
205	A	194	GLY	0	0.000	0.004	21.859	-0.014	-0.014	0.000	0.000	0.000
206	A	195	ARG	1	0.862	0.910	24.972	-0.056	-0.056	0.000	0.000	0.000
207	A	196	ARG	1	0.887	0.932	22.073	-0.068	-0.068	0.000	0.000	0.000
208	A	197	VAL	0	0.031	0.010	17.694	0.015	0.015	0.000	0.000	0.000
209	A	198	ARG	1	0.868	0.936	13.719	-0.172	-0.172	0.000	0.000	0.000
210	A	199	ILE	0	0.012	-0.001	13.745	0.037	0.037	0.000	0.000	0.000
211	A	200	LEU	0	-0.028	-0.009	9.064	-0.025	-0.025	0.000	0.000	0.000
212	A	201	ASP	-1	-0.900	-0.933	7.780	-0.223	-0.223	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-11:SER)