FMO DATABASE

FMODB ID: MNM6Z

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	OptAll
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	-2378995.609339
FMO2-HF: Nuclear repulsion	2298169.572646
FMO2-HF: Total energy	-80826.036692
FMO2-MP2: Total energy	-81062.229398

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.
0.653	2.323	-0.02	-0.829	-0.82	0.001

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 : -0.001 / 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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	-9	GLY	0	0.015	0.017	3.881	0.869	2.417	-0.019	-0.824	-0.705	0.001
4	A	-8	GLU	-1	-0.776	-0.872	5.377	0.628	0.750	-0.001	-0.005	-0.115	0.000
5	A	-7	ASN	0	-0.037	-0.035	5.982	-0.093	-0.093	0.000	0.000	0.000	0.000
6	A	-6	LEU	0	-0.006	0.001	8.561	0.002	0.002	0.000	0.000	0.000	0.000
7	A	-5	TYR	0	-0.003	-0.003	12.092	-0.038	-0.038	0.000	0.000	0.000	0.000
8	A	-4	PHE	0	-0.045	-0.015	10.379	-0.051	-0.051	0.000	0.000	0.000	0.000
9	A	-3	GLN	0	0.009	-0.002	10.005	0.014	0.014	0.000	0.000	0.000	0.000
10	A	-2	GLY	0	-0.010	-0.007	9.838	-0.121	-0.121	0.000	0.000	0.000	0.000
11	A	-1	HIS	0	-0.087	-0.057	8.481	-0.227	-0.227	0.000	0.000	0.000	0.000
12	A	1	MET	0	-0.022	0.006	11.005	-0.114	-0.114	0.000	0.000	0.000	0.000
13	A	2	ILE	0	-0.022	0.006	14.080	-0.052	-0.052	0.000	0.000	0.000	0.000
14	A	3	ARG	1	0.846	0.901	16.554	-0.218	-0.218	0.000	0.000	0.000	0.000
15	A	4	ILE	0	0.061	0.019	19.027	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	5	GLY	0	0.032	0.023	21.989	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	6	VAL	0	-0.055	-0.026	25.678	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	7	LEU	0	0.028	0.025	27.937	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	8	ILE	0	-0.053	-0.027	31.214	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	9	SER	0	0.055	-0.010	33.933	0.000	0.000	0.000	0.000	0.000	0.000
21	A	10	GLY	0	0.014	-0.007	37.049	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	11	SER	0	0.009	0.011	37.195	0.002	0.002	0.000	0.000	0.000	0.000
23	A	12	GLY	0	0.065	0.038	33.500	0.001	0.001	0.000	0.000	0.000	0.000
24	A	13	THR	0	-0.026	-0.018	32.229	0.003	0.003	0.000	0.000	0.000	0.000
25	A	14	ASN	0	0.062	0.008	28.010	0.001	0.001	0.000	0.000	0.000	0.000
26	A	15	LEU	0	0.007	0.012	27.472	0.004	0.004	0.000	0.000	0.000	0.000
27	A	16	GLN	0	-0.043	-0.011	27.694	0.003	0.003	0.000	0.000	0.000	0.000
28	A	17	ALA	0	0.053	0.036	25.481	0.003	0.003	0.000	0.000	0.000	0.000
29	A	18	ILE	0	0.000	0.008	22.200	0.005	0.005	0.000	0.000	0.000	0.000
30	A	19	LEU	0	0.009	0.008	23.152	0.011	0.011	0.000	0.000	0.000	0.000
31	A	20	ASP	-1	-0.805	-0.901	24.729	0.056	0.056	0.000	0.000	0.000	0.000
32	A	21	GLY	0	-0.019	-0.011	21.501	0.000	0.000	0.000	0.000	0.000	0.000
33	A	22	CYS	0	-0.061	-0.031	19.988	0.017	0.017	0.000	0.000	0.000	0.000
34	A	23	ARG	1	0.777	0.878	20.854	-0.049	-0.049	0.000	0.000	0.000	0.000
35	A	24	GLU	-1	-0.799	-0.873	21.800	0.048	0.048	0.000	0.000	0.000	0.000
36	A	25	GLY	0	0.011	0.010	17.793	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	26	ARG	1	0.810	0.891	16.080	-0.036	-0.036	0.000	0.000	0.000	0.000
38	A	27	ILE	0	-0.044	-0.009	16.226	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	28	PRO	0	0.049	0.035	11.693	-0.014	-0.014	0.000	0.000	0.000	0.000
40	A	29	GLY	0	0.059	0.007	14.075	0.030	0.030	0.000	0.000	0.000	0.000
41	A	30	ARG	1	0.913	0.958	16.950	-0.193	-0.193	0.000	0.000	0.000	0.000
42	A	31	VAL	0	-0.006	-0.005	20.792	0.003	0.003	0.000	0.000	0.000	0.000
43	A	32	ALA	0	-0.048	-0.015	23.812	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	33	VAL	0	0.020	0.012	25.438	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	34	VAL	0	-0.019	-0.008	28.063	0.003	0.003	0.000	0.000	0.000	0.000
46	A	35	ILE	0	0.008	0.003	30.722	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	36	SER	0	0.001	-0.007	33.663	0.000	0.000	0.000	0.000	0.000	0.000
48	A	37	ASP	-1	-0.781	-0.857	36.523	0.041	0.041	0.000	0.000	0.000	0.000
49	A	38	ARG	1	0.849	0.908	39.307	-0.038	-0.038	0.000	0.000	0.000	0.000
50	A	39	ALA	0	0.045	0.028	40.404	0.002	0.002	0.000	0.000	0.000	0.000
51	A	40	ASP	-1	-0.903	-0.947	41.751	0.031	0.031	0.000	0.000	0.000	0.000
52	A	41	ALA	0	-0.043	-0.006	37.741	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	42	TYR	0	0.043	0.013	37.211	0.002	0.002	0.000	0.000	0.000	0.000
54	A	43	GLY	0	-0.012	-0.016	34.464	0.001	0.001	0.000	0.000	0.000	0.000
55	A	44	LEU	0	0.017	-0.004	33.780	0.004	0.004	0.000	0.000	0.000	0.000
56	A	45	GLU	-1	-0.786	-0.863	35.505	0.040	0.040	0.000	0.000	0.000	0.000
57	A	46	ARG	1	0.795	0.886	32.141	-0.040	-0.040	0.000	0.000	0.000	0.000
58	A	47	ALA	0	0.016	0.011	30.995	0.002	0.002	0.000	0.000	0.000	0.000
59	A	48	ARG	1	0.936	0.957	31.981	-0.041	-0.041	0.000	0.000	0.000	0.000
60	A	49	ARG	1	0.819	0.891	34.270	-0.035	-0.035	0.000	0.000	0.000	0.000
61	A	50	ALA	0	-0.037	-0.010	28.619	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	51	GLY	0	-0.011	0.010	29.233	0.006	0.006	0.000	0.000	0.000	0.000
63	A	52	VAL	0	-0.052	-0.029	27.235	0.005	0.005	0.000	0.000	0.000	0.000
64	A	53	ASP	-1	-0.828	-0.891	30.148	0.069	0.069	0.000	0.000	0.000	0.000
65	A	54	ALA	0	-0.011	-0.012	31.691	0.002	0.002	0.000	0.000	0.000	0.000
66	A	55	LEU	0	0.002	0.008	33.636	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	56	HIS	0	-0.063	-0.052	36.145	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	57	MET	0	-0.033	-0.005	36.768	0.001	0.001	0.000	0.000	0.000	0.000
69	A	58	ASP	-1	-0.774	-0.893	39.825	0.035	0.035	0.000	0.000	0.000	0.000
70	A	59	PRO	0	-0.082	-0.064	41.170	0.001	0.001	0.000	0.000	0.000	0.000
71	A	60	ALA	0	-0.025	-0.009	43.227	0.000	0.000	0.000	0.000	0.000	0.000
72	A	61	ALA	0	-0.010	0.015	44.512	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	62	TYR	0	0.004	-0.007	40.687	0.002	0.002	0.000	0.000	0.000	0.000
74	A	63	PRO	0	0.017	0.019	44.696	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	64	SER	0	0.008	-0.009	43.735	0.000	0.000	0.000	0.000	0.000	0.000
76	A	65	ARG	1	1.008	0.989	41.068	-0.033	-0.033	0.000	0.000	0.000	0.000
77	A	66	THR	0	0.007	-0.001	38.708	0.002	0.002	0.000	0.000	0.000	0.000
78	A	67	ALA	0	0.030	0.021	38.790	0.003	0.003	0.000	0.000	0.000	0.000
79	A	68	PHE	0	0.011	0.017	37.404	0.002	0.002	0.000	0.000	0.000	0.000
80	A	69	ASP	-1	-0.742	-0.895	34.451	0.061	0.061	0.000	0.000	0.000	0.000
81	A	70	ALA	0	-0.025	-0.018	34.536	0.005	0.005	0.000	0.000	0.000	0.000
82	A	71	ALA	0	0.031	0.026	35.215	0.003	0.003	0.000	0.000	0.000	0.000
83	A	72	LEU	0	-0.015	-0.009	32.948	0.002	0.002	0.000	0.000	0.000	0.000
84	A	73	ALA	0	0.018	-0.007	30.771	0.005	0.005	0.000	0.000	0.000	0.000
85	A	74	GLU	-1	-0.848	-0.884	30.660	0.068	0.068	0.000	0.000	0.000	0.000
86	A	75	ARG	1	0.857	0.890	32.081	-0.058	-0.058	0.000	0.000	0.000	0.000
87	A	76	LEU	0	-0.006	-0.015	27.536	0.004	0.004	0.000	0.000	0.000	0.000
88	A	77	GLN	0	-0.018	-0.016	27.236	0.004	0.004	0.000	0.000	0.000	0.000
89	A	78	ALA	0	-0.020	0.006	28.090	0.005	0.005	0.000	0.000	0.000	0.000
90	A	79	TYR	0	-0.078	-0.060	27.404	0.000	0.000	0.000	0.000	0.000	0.000
91	A	80	GLY	0	-0.051	-0.020	24.661	0.009	0.009	0.000	0.000	0.000	0.000
92	A	81	VAL	0	-0.072	-0.034	22.835	0.015	0.015	0.000	0.000	0.000	0.000
93	A	82	ASP	-1	-0.817	-0.877	18.416	0.237	0.237	0.000	0.000	0.000	0.000
94	A	83	LEU	0	-0.001	-0.004	18.224	0.000	0.000	0.000	0.000	0.000	0.000
95	A	84	VAL	0	0.044	0.027	21.321	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	85	CYS	0	-0.020	-0.002	22.918	0.002	0.002	0.000	0.000	0.000	0.000
97	A	86	LEU	0	0.003	0.004	25.514	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	87	ALA	0	0.032	0.016	28.125	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	88	GLY	0	0.013	-0.012	29.897	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	89	TYR	0	-0.001	0.002	32.789	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	90	MET	0	-0.019	0.006	34.489	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	91	ARG	1	0.842	0.918	36.253	-0.047	-0.047	0.000	0.000	0.000	0.000
103	A	92	LEU	0	0.002	0.008	35.459	0.002	0.002	0.000	0.000	0.000	0.000
104	A	93	VAL	0	0.049	0.025	30.680	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	94	ARG	1	0.866	0.939	34.025	-0.048	-0.048	0.000	0.000	0.000	0.000
106	A	95	GLY	0	0.055	0.021	33.551	0.004	0.004	0.000	0.000	0.000	0.000
107	A	96	PRO	0	0.008	0.014	32.923	0.004	0.004	0.000	0.000	0.000	0.000
108	A	97	MET	0	0.026	0.036	29.474	0.006	0.006	0.000	0.000	0.000	0.000
109	A	98	LEU	0	-0.014	-0.009	28.942	0.006	0.006	0.000	0.000	0.000	0.000
110	A	99	THR	0	-0.054	-0.036	28.361	0.004	0.004	0.000	0.000	0.000	0.000
111	A	100	ALA	0	-0.040	-0.010	28.326	0.005	0.005	0.000	0.000	0.000	0.000
112	A	101	PHE	0	-0.013	-0.010	24.044	0.007	0.007	0.000	0.000	0.000	0.000
113	A	102	PRO	0	0.034	0.028	23.985	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	103	ASN	0	-0.051	-0.039	20.811	0.003	0.003	0.000	0.000	0.000	0.000
115	A	104	ARG	1	0.873	0.934	17.168	-0.199	-0.199	0.000	0.000	0.000	0.000
116	A	105	ILE	0	-0.006	0.006	21.919	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	106	LEU	0	0.001	0.007	19.772	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	107	ASN	0	-0.023	-0.029	24.311	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	108	ILE	0	-0.005	0.018	25.759	0.000	0.000	0.000	0.000	0.000	0.000
120	A	109	HIS	1	0.786	0.879	28.049	-0.034	-0.034	0.000	0.000	0.000	0.000
121	A	110	PRO	0	0.018	0.018	30.917	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	111	SER	0	-0.022	-0.040	32.332	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	112	LEU	0	0.006	0.031	30.217	0.002	0.002	0.000	0.000	0.000	0.000
124	A	113	LEU	0	0.007	0.017	29.360	0.000	0.000	0.000	0.000	0.000	0.000
125	A	114	PRO	0	0.003	-0.015	30.713	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	115	ALA	0	0.006	0.011	33.440	0.000	0.000	0.000	0.000	0.000	0.000
127	A	116	PHE	0	0.010	0.016	35.351	0.001	0.001	0.000	0.000	0.000	0.000
128	A	117	PRO	0	0.055	0.047	35.480	0.001	0.001	0.000	0.000	0.000	0.000
129	A	118	GLY	0	0.016	0.007	36.428	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	119	LEU	0	-0.022	-0.029	37.538	0.000	0.000	0.000	0.000	0.000	0.000
131	A	120	GLU	-1	-0.819	-0.888	39.658	0.019	0.019	0.000	0.000	0.000	0.000
132	A	121	ALA	0	0.024	0.031	36.752	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	122	GLN	0	0.057	0.014	36.517	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	123	ARG	1	0.763	0.841	39.696	-0.019	-0.019	0.000	0.000	0.000	0.000
135	A	124	GLN	0	-0.023	-0.021	39.937	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	125	ALA	0	0.000	0.007	39.190	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	126	LEU	0	-0.011	-0.014	41.315	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	127	GLU	-1	-0.887	-0.928	44.329	0.013	0.013	0.000	0.000	0.000	0.000
139	A	128	HIS	0	-0.038	-0.020	43.175	0.000	0.000	0.000	0.000	0.000	0.000
140	A	129	GLY	0	0.011	0.016	45.320	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	130	VAL	0	-0.067	-0.028	39.457	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	131	LYS	1	0.886	0.905	41.578	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	132	VAL	0	-0.039	-0.012	34.844	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	133	ALA	0	0.027	0.016	35.958	0.002	0.002	0.000	0.000	0.000	0.000
145	A	134	GLY	0	0.017	-0.005	31.949	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	135	CYS	0	-0.058	-0.007	29.055	0.002	0.002	0.000	0.000	0.000	0.000
147	A	136	THR	0	0.016	-0.002	26.489	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	137	VAL	0	0.011	0.013	22.588	0.004	0.004	0.000	0.000	0.000	0.000
149	A	138	HIS	0	-0.013	-0.008	23.921	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	139	PHE	0	0.075	0.026	18.155	0.003	0.003	0.000	0.000	0.000	0.000
151	A	140	VAL	0	-0.056	-0.019	24.228	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	141	THR	0	0.018	-0.003	27.095	0.005	0.005	0.000	0.000	0.000	0.000
153	A	142	ALA	0	-0.007	-0.019	29.565	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	143	GLY	0	0.018	0.033	32.504	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	144	VAL	0	-0.053	-0.037	33.052	0.002	0.002	0.000	0.000	0.000	0.000
156	A	145	ASP	-1	-0.793	-0.895	31.486	0.037	0.037	0.000	0.000	0.000	0.000
157	A	146	GLU	-1	-0.873	-0.933	31.155	0.042	0.042	0.000	0.000	0.000	0.000
158	A	147	GLY	0	-0.004	0.018	27.782	0.000	0.000	0.000	0.000	0.000	0.000
159	A	148	PRO	0	-0.023	-0.020	23.123	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	149	ILE	0	0.012	0.010	24.019	0.005	0.005	0.000	0.000	0.000	0.000
161	A	150	ILE	0	-0.037	-0.011	18.615	0.002	0.002	0.000	0.000	0.000	0.000
162	A	151	LEU	0	0.022	0.003	18.699	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	152	GLN	0	-0.066	-0.041	22.275	0.003	0.003	0.000	0.000	0.000	0.000
164	A	153	ALA	0	0.013	0.021	25.026	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	154	ALA	0	0.008	0.001	27.569	0.004	0.004	0.000	0.000	0.000	0.000
166	A	155	VAL	0	-0.025	-0.011	31.159	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	156	PRO	0	0.021	0.013	34.202	0.001	0.001	0.000	0.000	0.000	0.000
168	A	157	VAL	0	-0.019	-0.002	37.858	0.002	0.002	0.000	0.000	0.000	0.000
169	A	158	LEU	0	-0.018	-0.017	40.747	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	159	GLU	-1	-0.830	-0.902	43.738	0.002	0.002	0.000	0.000	0.000	0.000
171	A	160	GLY	0	-0.004	-0.013	47.147	0.000	0.000	0.000	0.000	0.000	0.000
172	A	161	ASP	-1	-0.783	-0.833	41.909	0.005	0.005	0.000	0.000	0.000	0.000
173	A	162	THR	0	0.020	0.014	45.190	0.001	0.001	0.000	0.000	0.000	0.000
174	A	163	VAL	0	0.006	-0.023	42.227	0.000	0.000	0.000	0.000	0.000	0.000
175	A	164	GLU	-1	-0.812	-0.886	41.538	0.019	0.019	0.000	0.000	0.000	0.000
176	A	165	ASP	-1	-0.838	-0.904	40.722	0.008	0.008	0.000	0.000	0.000	0.000
177	A	166	LEU	0	0.007	0.008	37.968	0.000	0.000	0.000	0.000	0.000	0.000
178	A	167	ARG	1	0.866	0.930	37.353	-0.019	-0.019	0.000	0.000	0.000	0.000
179	A	168	ARG	1	0.839	0.895	35.998	-0.014	-0.014	0.000	0.000	0.000	0.000
180	A	169	ARG	1	0.772	0.847	35.136	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	170	ILE	0	0.015	0.014	32.363	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	171	LEU	0	-0.021	-0.012	31.411	0.001	0.001	0.000	0.000	0.000	0.000
183	A	172	ALA	0	-0.017	-0.008	30.713	0.003	0.003	0.000	0.000	0.000	0.000
184	A	173	GLU	-1	-0.750	-0.853	27.238	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	174	GLU	-1	-0.890	-0.949	26.679	0.034	0.034	0.000	0.000	0.000	0.000
186	A	175	HIS	0	-0.011	-0.032	26.116	0.007	0.007	0.000	0.000	0.000	0.000
187	A	176	ARG	1	0.792	0.891	22.094	0.011	0.011	0.000	0.000	0.000	0.000
188	A	177	ILE	0	0.035	-0.003	22.115	0.004	0.004	0.000	0.000	0.000	0.000
189	A	178	TYR	0	-0.022	-0.032	21.572	0.009	0.009	0.000	0.000	0.000	0.000
190	A	179	PRO	0	-0.008	-0.018	20.600	0.012	0.012	0.000	0.000	0.000	0.000
191	A	180	GLU	-1	-0.879	-0.930	17.633	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	181	ALA	0	0.027	0.008	16.738	0.005	0.005	0.000	0.000	0.000	0.000
193	A	182	ILE	0	-0.013	-0.010	17.144	0.018	0.018	0.000	0.000	0.000	0.000
194	A	183	ARG	1	0.860	0.926	12.292	0.011	0.011	0.000	0.000	0.000	0.000
195	A	184	LEU	0	-0.016	-0.008	12.463	0.034	0.034	0.000	0.000	0.000	0.000
196	A	185	PHE	0	-0.016	-0.016	12.643	0.024	0.024	0.000	0.000	0.000	0.000
197	A	186	ALA	0	-0.004	0.003	13.008	0.032	0.032	0.000	0.000	0.000	0.000
198	A	187	GLU	-1	-0.798	-0.890	8.600	0.093	0.093	0.000	0.000	0.000	0.000
199	A	188	GLY	0	-0.009	0.008	8.019	0.031	0.031	0.000	0.000	0.000	0.000
200	A	189	ARG	1	0.750	0.856	8.422	0.183	0.183	0.000	0.000	0.000	0.000
201	A	190	LEU	0	-0.001	0.007	11.059	-0.047	-0.047	0.000	0.000	0.000	0.000
202	A	191	VAL	0	0.006	0.004	13.269	0.025	0.025	0.000	0.000	0.000	0.000
203	A	192	ILE	0	-0.006	0.000	16.037	-0.024	-0.024	0.000	0.000	0.000	0.000
204	A	193	GLU	-1	-0.818	-0.890	19.171	0.101	0.101	0.000	0.000	0.000	0.000
205	A	194	GLY	0	0.010	0.006	21.893	-0.012	-0.012	0.000	0.000	0.000	0.000
206	A	195	ARG	1	0.844	0.908	25.567	-0.046	-0.046	0.000	0.000	0.000	0.000
207	A	196	ARG	1	0.865	0.920	21.656	-0.060	-0.060	0.000	0.000	0.000	0.000
208	A	197	VAL	0	0.037	0.005	17.660	0.013	0.013	0.000	0.000	0.000	0.000
209	A	198	ARG	1	0.857	0.935	13.628	-0.160	-0.160	0.000	0.000	0.000	0.000
210	A	199	ILE	0	0.047	0.021	13.746	0.028	0.028	0.000	0.000	0.000	0.000
211	A	200	LEU	0	-0.032	-0.006	9.117	0.000	0.000	0.000	0.000	0.000	0.000
212	A	201	ASP	-1	-0.911	-0.940	7.534	-0.262	-0.262	0.000	0.000	0.000	0.000

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