FMO DATABASE

FMODB ID: 49K1N

Calculation Name: 5FD4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5FD4

Chain ID: A

ChEMBL ID:

UniProt ID: A4VSD6

Base Structure: X-ray

Registration Date: 2023-06-26

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	309
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4815375.620574
FMO2-HF: Nuclear repulsion	4687049.650334
FMO2-HF: Total energy	-128325.97024
FMO2-MP2: Total energy	-128701.390769

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:-4:PRO)

Summations of interaction energy for fragment #1(A:-4:PRO)

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.
-1.85	-0.101	2.269	-1.42	-2.599	-0.002

Interaction energy analysis for fragmet #1(A:-4:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.023 / q_NPA : -0.042

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	-2	GLY	0	0.081	0.029	3.874	-1.036	0.109	-0.008	-0.540	-0.598	0.002
4	A	-1	SER	0	-0.017	-0.020	6.724	0.102	0.102	0.000	0.000	0.000	0.000
5	A	0	HIS	0	-0.067	-0.041	3.198	0.616	1.102	0.039	-0.090	-0.435	0.000
6	A	1	MET	0	-0.033	-0.010	2.279	-0.430	-0.437	2.240	-0.763	-1.469	-0.004
7	A	2	GLU	-1	-0.974	-0.975	6.189	0.140	0.140	0.000	0.000	0.000	0.000
8	A	3	VAL	0	-0.057	-0.005	8.010	-0.015	-0.015	0.000	0.000	0.000	0.000
9	A	4	TRP	0	-0.067	-0.047	10.652	0.085	0.085	0.000	0.000	0.000	0.000
10	A	5	PHE	0	0.005	0.007	11.557	-0.101	-0.101	0.000	0.000	0.000	0.000
11	A	6	MET	0	-0.049	-0.038	12.296	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	7	ASN	0	0.021	0.005	14.251	0.019	0.019	0.000	0.000	0.000	0.000
13	A	8	ASP	-1	-0.779	-0.886	17.473	-0.180	-0.180	0.000	0.000	0.000	0.000
14	A	9	LYS	1	0.962	0.984	19.464	0.122	0.122	0.000	0.000	0.000	0.000
15	A	10	GLU	-1	-0.804	-0.884	16.600	-0.204	-0.204	0.000	0.000	0.000	0.000
16	A	11	PHE	0	0.017	0.010	12.494	-0.039	-0.039	0.000	0.000	0.000	0.000
17	A	12	GLY	0	0.072	0.041	16.171	-0.022	-0.022	0.000	0.000	0.000	0.000
18	A	13	GLN	0	-0.066	-0.053	19.098	0.011	0.011	0.000	0.000	0.000	0.000
19	A	14	ARG	1	0.868	0.928	9.141	0.856	0.856	0.000	0.000	0.000	0.000
20	A	15	VAL	0	0.014	0.005	16.117	-0.014	-0.014	0.000	0.000	0.000	0.000
21	A	16	ARG	1	0.833	0.898	17.501	0.187	0.187	0.000	0.000	0.000	0.000
22	A	17	GLN	0	-0.030	-0.014	15.535	-0.026	-0.026	0.000	0.000	0.000	0.000
23	A	18	LEU	0	0.000	0.012	12.815	0.004	0.004	0.000	0.000	0.000	0.000
24	A	19	ARG	1	0.777	0.852	17.202	0.218	0.218	0.000	0.000	0.000	0.000
25	A	20	GLU	-1	-0.819	-0.884	20.403	-0.165	-0.165	0.000	0.000	0.000	0.000
26	A	21	SER	0	-0.074	-0.051	18.751	0.006	0.006	0.000	0.000	0.000	0.000
27	A	22	ALA	0	-0.005	0.006	19.250	0.008	0.008	0.000	0.000	0.000	0.000
28	A	23	SER	0	-0.059	-0.036	21.186	0.018	0.018	0.000	0.000	0.000	0.000
29	A	24	MET	0	-0.016	0.028	20.934	0.021	0.021	0.000	0.000	0.000	0.000
30	A	25	THR	0	-0.026	-0.042	25.180	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	26	ARG	1	0.855	0.900	25.521	0.149	0.149	0.000	0.000	0.000	0.000
32	A	27	GLU	-1	-0.789	-0.890	26.928	-0.135	-0.135	0.000	0.000	0.000	0.000
33	A	28	GLN	0	-0.035	-0.017	27.428	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	29	PHE	0	0.000	0.013	18.705	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	30	CYS	0	-0.031	-0.011	24.320	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	31	ASP	-1	-0.843	-0.887	26.330	-0.137	-0.137	0.000	0.000	0.000	0.000
37	A	32	ASP	-1	-0.816	-0.908	28.588	-0.114	-0.114	0.000	0.000	0.000	0.000
38	A	33	GLU	-1	-0.844	-0.906	28.219	-0.096	-0.096	0.000	0.000	0.000	0.000
39	A	34	LEU	0	-0.044	-0.005	28.570	0.004	0.004	0.000	0.000	0.000	0.000
40	A	35	GLU	-1	-0.894	-0.958	22.604	-0.151	-0.151	0.000	0.000	0.000	0.000
41	A	36	LEU	0	-0.027	-0.026	21.612	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	37	SER	0	0.053	0.011	25.374	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	38	VAL	0	0.045	-0.003	27.118	-0.011	-0.011	0.000	0.000	0.000	0.000
44	A	39	ARG	1	0.876	0.953	28.543	0.076	0.076	0.000	0.000	0.000	0.000
45	A	40	GLN	0	0.077	0.034	25.464	-0.014	-0.014	0.000	0.000	0.000	0.000
46	A	41	LEU	0	0.029	0.024	21.874	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	42	THR	0	-0.065	-0.048	24.205	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	43	ARG	1	0.820	0.892	26.428	0.099	0.099	0.000	0.000	0.000	0.000
49	A	44	ILE	0	0.014	0.018	19.900	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	45	GLU	-1	-0.775	-0.850	21.721	-0.204	-0.204	0.000	0.000	0.000	0.000
51	A	46	ALA	0	-0.088	-0.039	22.816	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	47	GLY	0	-0.021	-0.013	22.373	0.009	0.009	0.000	0.000	0.000	0.000
53	A	48	ALA	0	-0.056	-0.014	23.375	0.012	0.012	0.000	0.000	0.000	0.000
54	A	49	SER	0	-0.064	-0.043	24.459	0.011	0.011	0.000	0.000	0.000	0.000
55	A	50	LYS	1	0.850	0.926	19.052	0.088	0.088	0.000	0.000	0.000	0.000
56	A	51	PRO	0	-0.005	0.000	17.843	0.017	0.017	0.000	0.000	0.000	0.000
57	A	52	THR	0	0.017	-0.003	19.496	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	53	PHE	0	0.028	-0.002	14.459	-0.026	-0.026	0.000	0.000	0.000	0.000
59	A	54	SER	0	0.005	0.005	17.451	-0.037	-0.037	0.000	0.000	0.000	0.000
60	A	55	LYS	1	0.896	0.958	19.403	0.111	0.111	0.000	0.000	0.000	0.000
61	A	56	ILE	0	-0.032	-0.007	13.511	-0.025	-0.025	0.000	0.000	0.000	0.000
62	A	57	GLN	0	0.017	0.005	14.173	-0.095	-0.095	0.000	0.000	0.000	0.000
63	A	58	TYR	0	-0.043	-0.016	16.170	-0.022	-0.022	0.000	0.000	0.000	0.000
64	A	59	ILE	0	-0.002	-0.011	16.152	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	60	ALA	0	-0.002	-0.006	12.510	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	61	THR	0	-0.001	-0.014	14.355	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	62	ARG	1	0.719	0.851	16.695	0.198	0.198	0.000	0.000	0.000	0.000
68	A	63	LEU	0	-0.026	-0.020	15.003	0.020	0.020	0.000	0.000	0.000	0.000
69	A	64	GLY	0	-0.039	-0.010	15.862	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	65	MET	0	-0.071	-0.016	10.175	0.001	0.001	0.000	0.000	0.000	0.000
71	A	66	GLY	0	0.030	0.006	9.262	0.068	0.068	0.000	0.000	0.000	0.000
72	A	67	LEU	0	0.001	-0.004	9.583	-0.098	-0.098	0.000	0.000	0.000	0.000
73	A	68	TYR	0	-0.049	-0.029	5.224	0.103	0.103	0.000	0.000	0.000	0.000
74	A	69	GLU	-1	-0.857	-0.912	5.182	-1.600	-1.587	-0.001	-0.004	-0.008	0.000
75	A	70	LEU	0	0.021	0.020	6.777	0.054	0.054	0.000	0.000	0.000	0.000
76	A	71	MET	0	0.009	0.003	9.159	0.066	0.066	0.000	0.000	0.000	0.000
77	A	72	PRO	0	0.024	0.024	4.629	0.059	0.171	-0.001	-0.023	-0.089	0.000
78	A	73	ASP	-1	-0.844	-0.930	6.124	-0.405	-0.405	0.000	0.000	0.000	0.000
79	A	74	TYR	0	0.051	0.018	8.795	0.196	0.196	0.000	0.000	0.000	0.000
80	A	75	VAL	0	0.001	0.000	10.147	0.088	0.088	0.000	0.000	0.000	0.000
81	A	76	SER	0	-0.003	0.009	12.878	-0.028	-0.028	0.000	0.000	0.000	0.000
82	A	77	LEU	0	0.015	0.006	15.931	0.018	0.018	0.000	0.000	0.000	0.000
83	A	78	PRO	0	0.045	0.024	19.481	0.017	0.017	0.000	0.000	0.000	0.000
84	A	79	GLU	-1	-0.914	-0.948	19.913	0.127	0.127	0.000	0.000	0.000	0.000
85	A	80	ARG	1	0.800	0.875	22.357	-0.059	-0.059	0.000	0.000	0.000	0.000
86	A	81	TYR	0	0.044	-0.017	23.671	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	82	SER	0	-0.015	-0.017	22.639	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	83	LYS	1	0.798	0.874	25.358	-0.044	-0.044	0.000	0.000	0.000	0.000
89	A	84	LEU	0	-0.020	0.006	28.145	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	85	LYS	1	0.859	0.905	26.666	0.032	0.032	0.000	0.000	0.000	0.000
91	A	86	PHE	0	-0.040	-0.024	29.286	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	87	ASP	-1	-0.810	-0.898	31.097	0.028	0.028	0.000	0.000	0.000	0.000
93	A	88	VAL	0	-0.008	-0.001	33.554	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	89	LEU	0	-0.044	-0.018	31.849	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	90	ARG	1	0.789	0.906	34.667	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	91	THR	0	-0.004	-0.008	37.057	0.002	0.002	0.000	0.000	0.000	0.000
97	A	92	PRO	0	-0.055	-0.023	39.808	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	93	THR	0	0.038	0.012	42.581	0.001	0.001	0.000	0.000	0.000	0.000
99	A	94	TYR	0	-0.086	-0.061	45.068	0.001	0.001	0.000	0.000	0.000	0.000
100	A	95	GLY	0	0.001	-0.014	48.604	0.000	0.000	0.000	0.000	0.000	0.000
101	A	96	ASN	0	-0.001	0.004	46.359	0.002	0.002	0.000	0.000	0.000	0.000
102	A	97	GLU	-1	-0.932	-0.970	46.613	0.008	0.008	0.000	0.000	0.000	0.000
103	A	98	ASP	-1	-0.856	-0.919	45.241	0.019	0.019	0.000	0.000	0.000	0.000
104	A	99	LEU	0	0.046	0.009	42.208	0.001	0.001	0.000	0.000	0.000	0.000
105	A	100	ALA	0	-0.003	-0.003	41.971	0.000	0.000	0.000	0.000	0.000	0.000
106	A	101	GLU	-1	-0.871	-0.913	42.445	0.016	0.016	0.000	0.000	0.000	0.000
107	A	102	LYS	1	0.727	0.840	39.540	-0.018	-0.018	0.000	0.000	0.000	0.000
108	A	103	ARG	1	0.818	0.887	37.969	0.003	0.003	0.000	0.000	0.000	0.000
109	A	104	ASP	-1	-0.779	-0.880	37.467	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	105	ALA	0	0.011	0.026	38.303	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	106	MET	0	-0.036	-0.021	33.901	0.001	0.001	0.000	0.000	0.000	0.000
112	A	107	MET	0	0.003	0.001	33.334	0.000	0.000	0.000	0.000	0.000	0.000
113	A	108	THR	0	-0.052	-0.024	34.041	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	109	GLU	-1	-0.771	-0.852	30.645	0.042	0.042	0.000	0.000	0.000	0.000
115	A	110	ILE	0	-0.037	-0.024	29.017	0.001	0.001	0.000	0.000	0.000	0.000
116	A	111	TYR	0	-0.076	-0.070	29.531	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	112	ASP	-1	-0.931	-0.960	31.082	0.011	0.011	0.000	0.000	0.000	0.000
118	A	113	ASP	-1	-0.920	-0.940	27.673	0.051	0.051	0.000	0.000	0.000	0.000
119	A	114	TYR	0	-0.072	-0.072	23.883	0.006	0.006	0.000	0.000	0.000	0.000
120	A	115	TYR	0	-0.048	-0.047	25.329	-0.011	-0.011	0.000	0.000	0.000	0.000
121	A	116	ASP	-1	-0.862	-0.942	26.807	-0.038	-0.038	0.000	0.000	0.000	0.000
122	A	117	GLU	-1	-0.886	-0.932	20.862	-0.074	-0.074	0.000	0.000	0.000	0.000
123	A	118	LEU	0	-0.056	-0.003	21.525	-0.013	-0.013	0.000	0.000	0.000	0.000
124	A	119	PRO	0	-0.005	-0.014	20.889	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	120	GLU	-1	-0.757	-0.843	22.964	-0.097	-0.097	0.000	0.000	0.000	0.000
126	A	121	GLU	-1	-0.809	-0.908	25.258	-0.095	-0.095	0.000	0.000	0.000	0.000
127	A	122	GLU	-1	-0.735	-0.822	24.038	-0.037	-0.037	0.000	0.000	0.000	0.000
128	A	123	LYS	1	0.791	0.910	25.766	0.067	0.067	0.000	0.000	0.000	0.000
129	A	124	ILE	0	0.035	0.023	28.750	0.007	0.007	0.000	0.000	0.000	0.000
130	A	125	ALA	0	-0.033	-0.023	29.126	0.005	0.005	0.000	0.000	0.000	0.000
131	A	126	ILE	0	0.021	0.007	29.222	0.006	0.006	0.000	0.000	0.000	0.000
132	A	127	ASP	-1	-0.775	-0.853	31.860	-0.031	-0.031	0.000	0.000	0.000	0.000
133	A	128	ALA	0	-0.062	-0.037	34.294	0.003	0.003	0.000	0.000	0.000	0.000
134	A	129	ILE	0	-0.075	-0.034	32.882	0.002	0.002	0.000	0.000	0.000	0.000
135	A	130	GLN	0	-0.034	-0.017	36.936	0.003	0.003	0.000	0.000	0.000	0.000
136	A	131	SER	0	-0.004	0.008	37.274	0.003	0.003	0.000	0.000	0.000	0.000
137	A	132	ARG	1	0.811	0.873	40.007	0.014	0.014	0.000	0.000	0.000	0.000
138	A	133	ILE	0	0.002	-0.003	40.377	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	134	ASP	-1	-0.783	-0.847	44.277	-0.019	-0.019	0.000	0.000	0.000	0.000
140	A	135	THR	0	-0.048	-0.040	46.514	0.001	0.001	0.000	0.000	0.000	0.000
141	A	136	LEU	0	0.020	0.023	46.003	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	137	GLU	-1	-0.935	-0.969	45.744	-0.034	-0.034	0.000	0.000	0.000	0.000
143	A	138	SER	0	-0.066	-0.033	43.069	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	139	GLY	0	0.050	0.026	39.312	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	140	THR	0	0.031	0.025	35.618	0.005	0.005	0.000	0.000	0.000	0.000
146	A	141	ALA	0	0.019	0.003	36.963	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	142	GLY	0	0.009	0.008	33.983	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	143	PHE	0	-0.045	-0.029	29.269	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	144	GLY	0	0.064	0.037	34.992	0.004	0.004	0.000	0.000	0.000	0.000
150	A	145	LYS	1	0.837	0.913	36.772	0.044	0.044	0.000	0.000	0.000	0.000
151	A	146	GLU	-1	-0.880	-0.948	36.201	-0.062	-0.062	0.000	0.000	0.000	0.000
152	A	147	ILE	0	-0.054	-0.028	31.443	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	148	LEU	0	0.013	0.003	33.564	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	149	GLU	-1	-0.799	-0.902	35.572	-0.053	-0.053	0.000	0.000	0.000	0.000
155	A	150	ASP	-1	-0.837	-0.874	30.890	-0.101	-0.101	0.000	0.000	0.000	0.000
156	A	151	TYR	0	-0.001	-0.033	26.804	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	152	PHE	0	-0.042	-0.019	32.437	0.001	0.001	0.000	0.000	0.000	0.000
158	A	153	GLU	-1	-0.866	-0.924	35.546	-0.073	-0.073	0.000	0.000	0.000	0.000
159	A	154	GLN	0	-0.039	-0.021	27.402	0.002	0.002	0.000	0.000	0.000	0.000
160	A	155	ILE	0	-0.029	-0.014	32.408	0.000	0.000	0.000	0.000	0.000	0.000
161	A	156	PHE	0	-0.061	-0.050	33.893	0.003	0.003	0.000	0.000	0.000	0.000
162	A	157	ARG	1	0.753	0.865	32.827	0.092	0.092	0.000	0.000	0.000	0.000
163	A	158	LYS	1	0.833	0.926	27.463	0.091	0.091	0.000	0.000	0.000	0.000
164	A	159	ARG	1	0.947	0.974	32.254	0.071	0.071	0.000	0.000	0.000	0.000
165	A	160	LYS	1	0.740	0.849	28.901	0.069	0.069	0.000	0.000	0.000	0.000
166	A	161	TYR	0	0.000	0.018	31.465	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	162	GLU	-1	-0.803	-0.897	26.514	-0.071	-0.071	0.000	0.000	0.000	0.000
168	A	163	LEU	0	0.011	-0.004	28.542	0.002	0.002	0.000	0.000	0.000	0.000
169	A	164	ASN	0	0.018	-0.012	25.731	0.014	0.014	0.000	0.000	0.000	0.000
170	A	165	ASP	-1	-0.740	-0.850	29.532	-0.077	-0.077	0.000	0.000	0.000	0.000
171	A	166	LEU	0	-0.019	-0.020	32.014	0.004	0.004	0.000	0.000	0.000	0.000
172	A	167	LEU	0	-0.026	0.015	30.792	0.005	0.005	0.000	0.000	0.000	0.000
173	A	168	ILE	0	0.040	0.018	29.942	0.003	0.003	0.000	0.000	0.000	0.000
174	A	169	VAL	0	0.018	0.007	34.389	0.001	0.001	0.000	0.000	0.000	0.000
175	A	170	ARG	1	0.858	0.915	37.319	0.025	0.025	0.000	0.000	0.000	0.000
176	A	171	LEU	0	0.031	0.019	35.573	0.002	0.002	0.000	0.000	0.000	0.000
177	A	172	HIS	0	-0.052	-0.020	39.397	0.001	0.001	0.000	0.000	0.000	0.000
178	A	173	LEU	0	0.011	-0.007	41.207	0.002	0.002	0.000	0.000	0.000	0.000
179	A	174	GLU	-1	-0.776	-0.850	42.648	-0.021	-0.021	0.000	0.000	0.000	0.000
180	A	175	TYR	0	-0.003	-0.028	40.257	0.000	0.000	0.000	0.000	0.000	0.000
181	A	176	VAL	0	-0.020	0.005	45.490	0.001	0.001	0.000	0.000	0.000	0.000
182	A	177	ARG	1	0.762	0.848	45.909	0.022	0.022	0.000	0.000	0.000	0.000
183	A	178	LEU	0	-0.008	0.013	47.894	0.002	0.002	0.000	0.000	0.000	0.000
184	A	179	SER	0	-0.035	-0.010	48.762	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	180	SER	0	-0.055	-0.047	51.441	0.001	0.001	0.000	0.000	0.000	0.000
186	A	181	CYS	0	0.031	0.015	53.347	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	182	ASP	-1	-0.833	-0.896	54.864	-0.024	-0.024	0.000	0.000	0.000	0.000
188	A	183	SER	0	-0.045	-0.014	50.901	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	184	GLU	-1	-0.754	-0.887	47.362	-0.037	-0.037	0.000	0.000	0.000	0.000
190	A	185	ILE	0	0.025	0.022	45.552	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	186	PHE	0	0.060	0.025	47.010	0.000	0.000	0.000	0.000	0.000	0.000
192	A	187	ARG	1	0.842	0.891	49.252	0.032	0.032	0.000	0.000	0.000	0.000
193	A	188	GLN	0	-0.020	-0.004	42.411	0.001	0.001	0.000	0.000	0.000	0.000
194	A	189	PHE	0	0.068	0.018	44.911	0.000	0.000	0.000	0.000	0.000	0.000
195	A	190	LEU	0	-0.032	-0.008	45.971	0.001	0.001	0.000	0.000	0.000	0.000
196	A	191	LYS	1	0.909	0.956	44.824	0.040	0.040	0.000	0.000	0.000	0.000
197	A	192	ILE	0	0.003	0.019	40.703	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	193	ILE	0	-0.012	-0.014	42.727	0.001	0.001	0.000	0.000	0.000	0.000
199	A	194	GLU	-1	-0.981	-0.985	44.906	-0.033	-0.033	0.000	0.000	0.000	0.000
200	A	195	HIS	0	-0.004	-0.016	40.044	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	196	LEU	0	-0.038	-0.023	38.794	0.000	0.000	0.000	0.000	0.000	0.000
202	A	197	HIS	0	0.030	0.015	41.291	0.003	0.003	0.000	0.000	0.000	0.000
203	A	198	GLU	-1	-0.894	-0.934	41.160	-0.040	-0.040	0.000	0.000	0.000	0.000
204	A	199	GLN	0	0.030	-0.011	35.451	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	200	ILE	0	-0.027	-0.001	37.382	0.000	0.000	0.000	0.000	0.000	0.000
206	A	201	ASN	0	-0.069	-0.028	38.702	0.003	0.003	0.000	0.000	0.000	0.000
207	A	202	ILE	0	-0.062	-0.021	34.289	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	203	ILE	0	0.000	0.003	32.692	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	204	ASN	0	-0.034	-0.026	28.847	0.003	0.003	0.000	0.000	0.000	0.000
210	A	205	SER	0	0.042	0.004	31.373	0.001	0.001	0.000	0.000	0.000	0.000
211	A	206	ASN	0	-0.009	-0.009	28.359	0.004	0.004	0.000	0.000	0.000	0.000
212	A	207	ASP	-1	-0.799	-0.897	29.887	-0.033	-0.033	0.000	0.000	0.000	0.000
213	A	208	LEU	0	0.002	0.000	32.668	0.000	0.000	0.000	0.000	0.000	0.000
214	A	209	PHE	0	-0.024	-0.016	32.531	0.000	0.000	0.000	0.000	0.000	0.000
215	A	210	VAL	0	0.036	0.023	33.011	0.001	0.001	0.000	0.000	0.000	0.000
216	A	211	LEU	0	0.033	0.024	36.213	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	212	ARG	1	0.824	0.886	37.998	0.007	0.007	0.000	0.000	0.000	0.000
218	A	213	ASP	-1	-0.739	-0.839	39.312	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	214	THR	0	0.011	0.023	37.541	0.002	0.002	0.000	0.000	0.000	0.000
220	A	215	LEU	0	0.024	0.013	40.609	0.000	0.000	0.000	0.000	0.000	0.000
221	A	216	LEU	0	-0.024	-0.021	43.536	0.001	0.001	0.000	0.000	0.000	0.000
222	A	217	SER	0	-0.037	-0.030	42.446	0.001	0.001	0.000	0.000	0.000	0.000
223	A	218	CYS	0	-0.024	-0.011	43.739	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	219	VAL	0	0.016	0.011	46.423	0.000	0.000	0.000	0.000	0.000	0.000
225	A	220	ASN	0	0.001	0.010	48.170	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	221	ILE	0	0.015	0.023	46.430	0.001	0.001	0.000	0.000	0.000	0.000
227	A	222	LEU	0	0.030	0.029	49.766	0.000	0.000	0.000	0.000	0.000	0.000
228	A	223	GLY	0	0.014	0.009	52.261	0.000	0.000	0.000	0.000	0.000	0.000
229	A	224	SER	0	-0.112	-0.070	51.953	0.000	0.000	0.000	0.000	0.000	0.000
230	A	225	LYS	1	0.788	0.876	51.730	0.022	0.022	0.000	0.000	0.000	0.000
231	A	226	LYS	1	0.896	0.949	55.501	0.014	0.014	0.000	0.000	0.000	0.000
232	A	227	TYR	0	-0.030	-0.022	53.748	0.000	0.000	0.000	0.000	0.000	0.000
233	A	228	TYR	0	0.040	-0.017	54.885	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	229	GLU	-1	-0.849	-0.896	54.846	-0.021	-0.021	0.000	0.000	0.000	0.000
235	A	230	PRO	0	0.051	0.038	51.058	0.001	0.001	0.000	0.000	0.000	0.000
236	A	231	ILE	0	-0.029	-0.007	51.804	0.000	0.000	0.000	0.000	0.000	0.000
237	A	232	PRO	0	0.030	0.014	52.224	0.000	0.000	0.000	0.000	0.000	0.000
238	A	233	LYS	1	0.872	0.932	48.116	0.021	0.021	0.000	0.000	0.000	0.000
239	A	234	ILE	0	-0.001	0.011	46.903	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	235	PHE	0	0.007	-0.006	48.212	0.000	0.000	0.000	0.000	0.000	0.000
241	A	236	ASP	-1	-0.801	-0.878	49.715	-0.015	-0.015	0.000	0.000	0.000	0.000
242	A	237	SER	0	-0.027	-0.034	45.176	0.000	0.000	0.000	0.000	0.000	0.000
243	A	238	VAL	0	0.020	0.008	44.867	0.000	0.000	0.000	0.000	0.000	0.000
244	A	239	ASP	-1	-0.823	-0.890	45.686	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	240	LYS	1	0.843	0.917	45.975	0.016	0.016	0.000	0.000	0.000	0.000
246	A	241	ILE	0	0.042	0.039	40.346	0.001	0.001	0.000	0.000	0.000	0.000
247	A	242	ILE	0	-0.045	-0.009	42.049	0.002	0.002	0.000	0.000	0.000	0.000
248	A	243	GLN	0	-0.043	-0.021	44.063	0.001	0.001	0.000	0.000	0.000	0.000
249	A	244	SER	0	-0.039	-0.029	40.863	0.001	0.001	0.000	0.000	0.000	0.000
250	A	245	THR	0	-0.046	-0.046	37.866	0.001	0.001	0.000	0.000	0.000	0.000
251	A	246	GLN	0	-0.043	-0.022	39.906	0.002	0.002	0.000	0.000	0.000	0.000
252	A	247	ASP	-1	-0.804	-0.867	39.431	0.003	0.003	0.000	0.000	0.000	0.000
253	A	248	PHE	0	0.071	0.000	41.649	0.001	0.001	0.000	0.000	0.000	0.000
254	A	249	GLN	0	-0.014	-0.008	39.962	0.001	0.001	0.000	0.000	0.000	0.000
255	A	250	LYS	1	0.849	0.909	41.384	0.005	0.005	0.000	0.000	0.000	0.000
256	A	251	LYS	1	0.895	0.975	46.216	0.000	0.000	0.000	0.000	0.000	0.000
257	A	252	PRO	0	0.056	0.038	48.981	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	253	ILE	0	0.014	0.012	47.525	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	254	VAL	0	-0.007	-0.007	48.116	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	255	SER	0	0.012	0.006	50.816	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	256	VAL	0	0.010	0.012	53.331	0.000	0.000	0.000	0.000	0.000	0.000
262	A	257	LEU	0	-0.049	-0.026	49.538	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	258	LYS	1	0.833	0.905	52.484	0.006	0.006	0.000	0.000	0.000	0.000
264	A	259	TRP	0	0.025	0.010	56.123	0.000	0.000	0.000	0.000	0.000	0.000
265	A	260	LYS	1	0.790	0.884	56.091	0.004	0.004	0.000	0.000	0.000	0.000
266	A	261	TYR	0	-0.064	-0.061	56.511	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	262	ALA	0	0.023	0.009	58.506	0.000	0.000	0.000	0.000	0.000	0.000
268	A	263	LEU	0	0.007	0.006	61.647	0.000	0.000	0.000	0.000	0.000	0.000
269	A	264	PHE	0	-0.031	-0.012	60.303	0.000	0.000	0.000	0.000	0.000	0.000
270	A	265	VAL	0	-0.061	-0.009	58.782	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	266	ASP	-1	-0.844	-0.916	62.191	-0.011	-0.011	0.000	0.000	0.000	0.000
272	A	267	LYS	1	0.765	0.879	64.465	0.010	0.010	0.000	0.000	0.000	0.000
273	A	268	ASP	-1	-0.829	-0.891	65.743	-0.005	-0.005	0.000	0.000	0.000	0.000
274	A	269	ARG	1	0.811	0.848	65.549	0.003	0.003	0.000	0.000	0.000	0.000
275	A	270	ASP	-1	-0.859	-0.921	66.774	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	271	GLU	-1	-0.901	-0.929	61.877	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	272	ALA	0	-0.027	-0.018	61.962	0.000	0.000	0.000	0.000	0.000	0.000
278	A	273	GLU	-1	-0.782	-0.870	61.982	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	274	LYS	1	0.822	0.905	62.412	0.005	0.005	0.000	0.000	0.000	0.000
280	A	275	HIS	0	0.014	-0.008	57.483	0.001	0.001	0.000	0.000	0.000	0.000
281	A	276	TYR	0	-0.036	-0.046	58.086	0.000	0.000	0.000	0.000	0.000	0.000
282	A	277	LEU	0	-0.002	0.003	59.673	0.001	0.001	0.000	0.000	0.000	0.000
283	A	278	ASP	-1	-0.917	-0.953	56.682	0.000	0.000	0.000	0.000	0.000	0.000
284	A	279	ALA	0	-0.044	-0.027	55.171	0.001	0.001	0.000	0.000	0.000	0.000
285	A	280	VAL	0	0.015	0.008	55.843	0.001	0.001	0.000	0.000	0.000	0.000
286	A	281	LEU	0	-0.031	-0.007	57.885	0.001	0.001	0.000	0.000	0.000	0.000
287	A	282	PHE	0	0.000	-0.016	48.459	0.001	0.001	0.000	0.000	0.000	0.000
288	A	283	ALA	0	0.004	-0.006	53.605	0.001	0.001	0.000	0.000	0.000	0.000
289	A	284	LYS	1	0.813	0.894	54.663	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	285	LEU	0	-0.059	-0.028	54.624	0.001	0.001	0.000	0.000	0.000	0.000
291	A	286	ILE	0	-0.079	-0.024	49.478	0.001	0.001	0.000	0.000	0.000	0.000
292	A	287	GLU	-1	-0.958	-0.972	51.798	0.016	0.016	0.000	0.000	0.000	0.000
293	A	288	ASN	0	0.007	0.015	49.388	0.000	0.000	0.000	0.000	0.000	0.000
294	A	289	ARG	1	1.000	0.977	53.005	-0.013	-0.013	0.000	0.000	0.000	0.000
295	A	290	GLU	-1	-0.855	-0.900	51.130	0.009	0.009	0.000	0.000	0.000	0.000
296	A	291	LEU	0	0.011	-0.004	50.445	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	292	GLU	-1	-0.857	-0.912	53.458	0.006	0.006	0.000	0.000	0.000	0.000
298	A	293	GLN	0	-0.029	-0.030	56.928	0.000	0.000	0.000	0.000	0.000	0.000
299	A	294	LYS	1	0.831	0.916	53.733	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	295	ILE	0	0.001	0.004	53.863	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	296	GLU	-1	-0.824	-0.915	57.645	0.002	0.002	0.000	0.000	0.000	0.000
302	A	297	GLU	-1	-0.853	-0.909	59.820	0.001	0.001	0.000	0.000	0.000	0.000
303	A	298	ASP	-1	-0.819	-0.890	56.078	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	299	TRP	0	-0.007	-0.001	59.784	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	300	ARG	1	0.792	0.882	62.543	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	301	VAL	0	-0.047	-0.028	61.408	0.000	0.000	0.000	0.000	0.000	0.000
307	A	302	ASP	-1	-0.753	-0.851	60.932	-0.005	-0.005	0.000	0.000	0.000	0.000
308	A	303	ASN	0	-0.063	-0.028	64.017	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	304	GLN	0	-0.072	-0.014	65.874	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-4:PRO)