FMO DATABASE

FMODB ID: QY42Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4786894.056862
FMO2-HF: Nuclear repulsion	4658570.885382
FMO2-HF: Total energy	-128323.17148
FMO2-MP2: Total energy	-128698.2507

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.
-0.174	0.278	5.069	-2.361	-3.161	-0.003

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 : -0.012 / q_NPA : -0.044

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	0.076	0.027	3.842	-0.814	0.523	-0.012	-0.648	-0.677	0.002
4	A	-1	SER	0	0.000	-0.011	6.762	0.213	0.213	0.000	0.000	0.000	0.000
5	A	0	HIS	0	-0.073	-0.044	3.473	1.558	2.028	0.013	-0.085	-0.398	0.000
6	A	1	MET	0	-0.007	0.009	2.067	0.829	-0.672	5.069	-1.595	-1.973	-0.005
7	A	2	GLU	-1	-0.974	-0.969	6.059	0.269	0.269	0.000	0.000	0.000	0.000
8	A	3	VAL	0	-0.063	-0.009	7.815	-0.036	-0.036	0.000	0.000	0.000	0.000
9	A	4	TRP	0	-0.041	-0.024	10.382	0.071	0.071	0.000	0.000	0.000	0.000
10	A	5	PHE	0	-0.006	0.002	11.821	-0.113	-0.113	0.000	0.000	0.000	0.000
11	A	6	MET	0	-0.053	-0.033	11.783	0.016	0.016	0.000	0.000	0.000	0.000
12	A	7	ASN	0	0.063	0.035	14.152	-0.012	-0.012	0.000	0.000	0.000	0.000
13	A	8	ASP	-1	-0.814	-0.919	17.315	-0.278	-0.278	0.000	0.000	0.000	0.000
14	A	9	LYS	1	0.946	0.972	19.491	0.158	0.158	0.000	0.000	0.000	0.000
15	A	10	GLU	-1	-0.878	-0.952	16.472	-0.262	-0.262	0.000	0.000	0.000	0.000
16	A	11	PHE	0	0.025	0.015	12.385	-0.043	-0.043	0.000	0.000	0.000	0.000
17	A	12	GLY	0	0.049	0.032	15.939	-0.022	-0.022	0.000	0.000	0.000	0.000
18	A	13	GLN	0	-0.077	-0.059	18.555	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	14	ARG	1	0.944	0.990	9.446	0.874	0.874	0.000	0.000	0.000	0.000
20	A	15	VAL	0	0.007	0.000	15.617	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	16	ARG	1	0.891	0.952	17.012	0.219	0.219	0.000	0.000	0.000	0.000
22	A	17	GLN	0	-0.003	0.002	15.279	-0.020	-0.020	0.000	0.000	0.000	0.000
23	A	18	LEU	0	-0.015	-0.016	12.517	0.013	0.013	0.000	0.000	0.000	0.000
24	A	19	ARG	1	0.870	0.939	17.047	0.258	0.258	0.000	0.000	0.000	0.000
25	A	20	GLU	-1	-0.925	-0.973	20.071	-0.187	-0.187	0.000	0.000	0.000	0.000
26	A	21	SER	0	-0.087	-0.038	18.605	0.012	0.012	0.000	0.000	0.000	0.000
27	A	22	ALA	0	0.017	0.017	19.200	0.007	0.007	0.000	0.000	0.000	0.000
28	A	23	SER	0	-0.071	-0.042	21.179	0.017	0.017	0.000	0.000	0.000	0.000
29	A	24	MET	0	0.012	0.035	20.853	0.015	0.015	0.000	0.000	0.000	0.000
30	A	25	THR	0	-0.012	-0.021	24.932	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	26	ARG	1	0.913	0.939	25.570	0.177	0.177	0.000	0.000	0.000	0.000
32	A	27	GLU	-1	-0.851	-0.935	26.703	-0.154	-0.154	0.000	0.000	0.000	0.000
33	A	28	GLN	0	-0.022	-0.012	27.129	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	29	PHE	0	-0.065	-0.027	18.483	0.000	0.000	0.000	0.000	0.000	0.000
35	A	30	CYS	0	-0.031	-0.008	24.161	-0.014	-0.014	0.000	0.000	0.000	0.000
36	A	31	ASP	-1	-0.911	-0.932	25.795	-0.160	-0.160	0.000	0.000	0.000	0.000
37	A	32	ASP	-1	-0.853	-0.926	28.149	-0.146	-0.146	0.000	0.000	0.000	0.000
38	A	33	GLU	-1	-0.984	-1.008	27.907	-0.128	-0.128	0.000	0.000	0.000	0.000
39	A	34	LEU	0	-0.034	-0.006	28.347	0.004	0.004	0.000	0.000	0.000	0.000
40	A	35	GLU	-1	-0.934	-0.979	22.899	-0.216	-0.216	0.000	0.000	0.000	0.000
41	A	36	LEU	0	-0.034	-0.026	21.015	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	37	SER	0	0.055	0.013	24.647	0.004	0.004	0.000	0.000	0.000	0.000
43	A	38	VAL	0	0.067	0.019	26.449	-0.015	-0.015	0.000	0.000	0.000	0.000
44	A	39	ARG	1	0.935	0.982	27.780	0.104	0.104	0.000	0.000	0.000	0.000
45	A	40	GLN	0	0.080	0.050	25.318	-0.018	-0.018	0.000	0.000	0.000	0.000
46	A	41	LEU	0	0.000	0.015	21.441	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	42	THR	0	-0.091	-0.069	23.675	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	43	ARG	1	0.884	0.921	25.661	0.141	0.141	0.000	0.000	0.000	0.000
49	A	44	ILE	0	0.028	0.035	19.443	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	45	GLU	-1	-0.830	-0.904	21.134	-0.255	-0.255	0.000	0.000	0.000	0.000
51	A	46	ALA	0	-0.100	-0.051	22.171	0.000	0.000	0.000	0.000	0.000	0.000
52	A	47	GLY	0	-0.002	0.001	22.035	0.010	0.010	0.000	0.000	0.000	0.000
53	A	48	ALA	0	-0.086	-0.032	23.036	0.010	0.010	0.000	0.000	0.000	0.000
54	A	49	SER	0	-0.024	-0.002	23.972	0.006	0.006	0.000	0.000	0.000	0.000
55	A	50	LYS	1	0.993	1.018	17.536	0.224	0.224	0.000	0.000	0.000	0.000
56	A	51	PRO	0	-0.020	-0.005	17.141	0.022	0.022	0.000	0.000	0.000	0.000
57	A	52	THR	0	0.060	0.015	18.704	-0.019	-0.019	0.000	0.000	0.000	0.000
58	A	53	PHE	0	0.051	0.006	13.887	-0.032	-0.032	0.000	0.000	0.000	0.000
59	A	54	SER	0	0.031	0.003	16.926	-0.047	-0.047	0.000	0.000	0.000	0.000
60	A	55	LYS	1	0.935	0.982	19.394	0.193	0.193	0.000	0.000	0.000	0.000
61	A	56	ILE	0	-0.029	-0.002	12.888	-0.020	-0.020	0.000	0.000	0.000	0.000
62	A	57	GLN	0	-0.004	-0.006	14.397	-0.095	-0.095	0.000	0.000	0.000	0.000
63	A	58	TYR	0	-0.035	-0.022	15.671	-0.020	-0.020	0.000	0.000	0.000	0.000
64	A	59	ILE	0	0.001	-0.008	15.706	0.003	0.003	0.000	0.000	0.000	0.000
65	A	60	ALA	0	-0.007	-0.005	12.118	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	61	THR	0	0.014	0.009	14.013	0.013	0.013	0.000	0.000	0.000	0.000
67	A	62	ARG	1	0.885	0.958	16.180	0.258	0.258	0.000	0.000	0.000	0.000
68	A	63	LEU	0	-0.039	-0.027	14.879	0.031	0.031	0.000	0.000	0.000	0.000
69	A	64	GLY	0	-0.036	-0.009	15.313	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	65	MET	0	-0.050	0.004	9.484	0.002	0.002	0.000	0.000	0.000	0.000
71	A	66	GLY	0	0.033	0.017	8.912	0.072	0.072	0.000	0.000	0.000	0.000
72	A	67	LEU	0	0.021	-0.006	9.381	-0.086	-0.086	0.000	0.000	0.000	0.000
73	A	68	TYR	0	-0.029	-0.031	4.887	0.108	0.108	0.000	0.000	0.000	0.000
74	A	69	GLU	-1	-0.917	-0.948	5.247	-1.615	-1.615	0.000	0.000	0.000	0.000
75	A	70	LEU	0	-0.022	-0.003	6.200	0.074	0.074	0.000	0.000	0.000	0.000
76	A	71	MET	0	-0.002	-0.013	8.755	0.089	0.089	0.000	0.000	0.000	0.000
77	A	72	PRO	0	0.033	0.022	4.421	-0.010	0.136	-0.001	-0.033	-0.113	0.000
78	A	73	ASP	-1	-0.854	-0.941	5.912	-1.001	-1.001	0.000	0.000	0.000	0.000
79	A	74	TYR	0	0.018	0.017	8.508	0.289	0.289	0.000	0.000	0.000	0.000
80	A	75	VAL	0	0.001	0.002	9.758	0.026	0.026	0.000	0.000	0.000	0.000
81	A	76	SER	0	-0.005	0.000	12.490	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	77	LEU	0	-0.011	-0.008	15.426	0.023	0.023	0.000	0.000	0.000	0.000
83	A	78	PRO	0	0.037	0.017	18.899	0.017	0.017	0.000	0.000	0.000	0.000
84	A	79	GLU	-1	-0.913	-0.957	19.497	0.028	0.028	0.000	0.000	0.000	0.000
85	A	80	ARG	1	0.776	0.891	21.893	0.003	0.003	0.000	0.000	0.000	0.000
86	A	81	TYR	0	0.089	0.028	23.286	0.002	0.002	0.000	0.000	0.000	0.000
87	A	82	SER	0	0.018	-0.001	22.099	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	83	LYS	1	0.848	0.932	25.095	0.007	0.007	0.000	0.000	0.000	0.000
89	A	84	LEU	0	-0.014	0.009	27.659	0.001	0.001	0.000	0.000	0.000	0.000
90	A	85	LYS	1	0.873	0.938	26.563	0.100	0.100	0.000	0.000	0.000	0.000
91	A	86	PHE	0	-0.039	-0.027	28.890	0.001	0.001	0.000	0.000	0.000	0.000
92	A	87	ASP	-1	-0.844	-0.934	30.723	-0.015	-0.015	0.000	0.000	0.000	0.000
93	A	88	VAL	0	0.013	0.013	33.204	0.002	0.002	0.000	0.000	0.000	0.000
94	A	89	LEU	0	-0.070	-0.036	31.748	0.001	0.001	0.000	0.000	0.000	0.000
95	A	90	ARG	1	0.847	0.952	33.590	0.034	0.034	0.000	0.000	0.000	0.000
96	A	91	THR	0	-0.026	-0.021	36.776	0.004	0.004	0.000	0.000	0.000	0.000
97	A	92	PRO	0	-0.080	-0.024	39.444	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	93	THR	0	0.046	0.004	42.477	0.002	0.002	0.000	0.000	0.000	0.000
99	A	94	TYR	0	-0.068	-0.050	44.936	0.002	0.002	0.000	0.000	0.000	0.000
100	A	95	GLY	0	-0.016	-0.017	48.480	0.000	0.000	0.000	0.000	0.000	0.000
101	A	96	ASN	0	-0.004	0.008	45.937	0.003	0.003	0.000	0.000	0.000	0.000
102	A	97	GLU	-1	-0.911	-0.950	46.975	-0.013	-0.013	0.000	0.000	0.000	0.000
103	A	98	ASP	-1	-0.876	-0.937	46.134	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	99	LEU	0	-0.075	-0.055	42.225	0.000	0.000	0.000	0.000	0.000	0.000
105	A	100	ALA	0	-0.007	-0.020	41.681	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	101	GLU	-1	-0.883	-0.916	42.763	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	102	LYS	1	0.884	0.929	39.071	0.004	0.004	0.000	0.000	0.000	0.000
108	A	103	ARG	1	0.931	0.981	37.858	0.036	0.036	0.000	0.000	0.000	0.000
109	A	104	ASP	-1	-0.854	-0.933	37.206	-0.030	-0.030	0.000	0.000	0.000	0.000
110	A	105	ALA	0	-0.012	0.017	37.913	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	106	MET	0	-0.052	-0.026	33.509	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	107	MET	0	-0.010	-0.002	33.066	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	108	THR	0	-0.048	-0.033	33.627	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	109	GLU	-1	-0.728	-0.845	30.118	-0.012	-0.012	0.000	0.000	0.000	0.000
115	A	110	ILE	0	-0.072	-0.042	28.482	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	111	TYR	0	-0.073	-0.054	29.075	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	112	ASP	-1	-0.933	-0.952	30.735	-0.032	-0.032	0.000	0.000	0.000	0.000
118	A	113	ASP	-1	-0.928	-0.958	26.920	-0.019	-0.019	0.000	0.000	0.000	0.000
119	A	114	TYR	0	-0.046	-0.064	23.182	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	115	TYR	0	-0.048	-0.032	24.749	-0.018	-0.018	0.000	0.000	0.000	0.000
121	A	116	ASP	-1	-0.890	-0.954	26.354	-0.090	-0.090	0.000	0.000	0.000	0.000
122	A	117	GLU	-1	-0.932	-0.955	21.163	-0.139	-0.139	0.000	0.000	0.000	0.000
123	A	118	LEU	0	-0.094	-0.040	21.183	-0.026	-0.026	0.000	0.000	0.000	0.000
124	A	119	PRO	0	-0.035	-0.030	20.439	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	120	GLU	-1	-0.772	-0.877	22.403	-0.136	-0.136	0.000	0.000	0.000	0.000
126	A	121	GLU	-1	-0.909	-0.965	24.800	-0.154	-0.154	0.000	0.000	0.000	0.000
127	A	122	GLU	-1	-0.808	-0.901	23.972	-0.120	-0.120	0.000	0.000	0.000	0.000
128	A	123	LYS	1	0.900	0.974	25.690	0.134	0.134	0.000	0.000	0.000	0.000
129	A	124	ILE	0	0.039	0.025	28.475	0.011	0.011	0.000	0.000	0.000	0.000
130	A	125	ALA	0	-0.012	-0.010	29.116	0.009	0.009	0.000	0.000	0.000	0.000
131	A	126	ILE	0	-0.003	-0.003	28.968	0.008	0.008	0.000	0.000	0.000	0.000
132	A	127	ASP	-1	-0.812	-0.895	31.693	-0.074	-0.074	0.000	0.000	0.000	0.000
133	A	128	ALA	0	-0.054	-0.048	34.060	0.006	0.006	0.000	0.000	0.000	0.000
134	A	129	ILE	0	-0.081	-0.024	32.729	0.005	0.005	0.000	0.000	0.000	0.000
135	A	130	GLN	0	-0.055	-0.044	36.663	0.004	0.004	0.000	0.000	0.000	0.000
136	A	131	SER	0	0.011	0.035	37.188	0.003	0.003	0.000	0.000	0.000	0.000
137	A	132	ARG	1	0.943	0.970	39.813	0.038	0.038	0.000	0.000	0.000	0.000
138	A	133	ILE	0	-0.010	-0.003	40.420	0.000	0.000	0.000	0.000	0.000	0.000
139	A	134	ASP	-1	-0.878	-0.936	44.095	-0.040	-0.040	0.000	0.000	0.000	0.000
140	A	135	THR	0	-0.098	-0.060	46.079	0.002	0.002	0.000	0.000	0.000	0.000
141	A	136	LEU	0	0.015	0.005	45.484	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	137	GLU	-1	-0.952	-0.983	45.124	-0.053	-0.053	0.000	0.000	0.000	0.000
143	A	138	SER	0	0.016	0.014	42.631	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	139	GLY	0	-0.008	0.011	38.823	0.000	0.000	0.000	0.000	0.000	0.000
145	A	140	THR	0	0.027	0.020	35.372	0.006	0.006	0.000	0.000	0.000	0.000
146	A	141	ALA	0	0.008	-0.002	37.120	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	142	GLY	0	0.010	0.011	33.864	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	143	PHE	0	-0.034	-0.020	29.184	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	144	GLY	0	0.066	0.034	34.508	0.006	0.006	0.000	0.000	0.000	0.000
150	A	145	LYS	1	0.982	0.985	36.119	0.063	0.063	0.000	0.000	0.000	0.000
151	A	146	GLU	-1	-0.931	-0.979	35.362	-0.092	-0.092	0.000	0.000	0.000	0.000
152	A	147	ILE	0	-0.038	-0.013	30.977	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	148	LEU	0	-0.001	-0.002	33.160	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	149	GLU	-1	-0.920	-0.965	35.029	-0.077	-0.077	0.000	0.000	0.000	0.000
155	A	150	ASP	-1	-0.839	-0.898	30.634	-0.137	-0.137	0.000	0.000	0.000	0.000
156	A	151	TYR	0	-0.054	-0.048	26.987	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	152	PHE	0	-0.040	-0.029	32.273	0.001	0.001	0.000	0.000	0.000	0.000
158	A	153	GLU	-1	-0.944	-0.980	35.138	-0.100	-0.100	0.000	0.000	0.000	0.000
159	A	154	GLN	0	-0.066	-0.042	27.247	0.002	0.002	0.000	0.000	0.000	0.000
160	A	155	ILE	0	-0.035	-0.011	32.218	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	156	PHE	0	-0.034	-0.029	33.682	0.003	0.003	0.000	0.000	0.000	0.000
162	A	157	ARG	1	0.911	0.972	32.405	0.123	0.123	0.000	0.000	0.000	0.000
163	A	158	LYS	1	0.913	0.984	27.121	0.146	0.146	0.000	0.000	0.000	0.000
164	A	159	ARG	1	0.972	0.994	30.799	0.105	0.105	0.000	0.000	0.000	0.000
165	A	160	LYS	1	0.875	0.930	27.946	0.119	0.119	0.000	0.000	0.000	0.000
166	A	161	TYR	0	-0.012	0.002	30.708	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	162	GLU	-1	-0.885	-0.952	26.156	-0.127	-0.127	0.000	0.000	0.000	0.000
168	A	163	LEU	0	0.006	-0.007	28.286	0.007	0.007	0.000	0.000	0.000	0.000
169	A	164	ASN	0	0.039	-0.013	25.700	0.019	0.019	0.000	0.000	0.000	0.000
170	A	165	ASP	-1	-0.777	-0.877	29.544	-0.122	-0.122	0.000	0.000	0.000	0.000
171	A	166	LEU	0	-0.026	-0.021	31.818	0.007	0.007	0.000	0.000	0.000	0.000
172	A	167	LEU	0	-0.044	-0.012	30.774	0.007	0.007	0.000	0.000	0.000	0.000
173	A	168	ILE	0	0.026	0.012	29.772	0.005	0.005	0.000	0.000	0.000	0.000
174	A	169	VAL	0	0.020	0.010	34.148	0.003	0.003	0.000	0.000	0.000	0.000
175	A	170	ARG	1	0.856	0.913	37.188	0.062	0.062	0.000	0.000	0.000	0.000
176	A	171	LEU	0	0.038	0.022	35.395	0.004	0.004	0.000	0.000	0.000	0.000
177	A	172	HIS	0	-0.020	0.005	39.016	0.003	0.003	0.000	0.000	0.000	0.000
178	A	173	LEU	0	-0.007	-0.017	40.704	0.004	0.004	0.000	0.000	0.000	0.000
179	A	174	GLU	-1	-0.838	-0.924	42.309	-0.044	-0.044	0.000	0.000	0.000	0.000
180	A	175	TYR	0	-0.022	-0.021	39.852	0.001	0.001	0.000	0.000	0.000	0.000
181	A	176	VAL	0	-0.016	-0.005	44.944	0.003	0.003	0.000	0.000	0.000	0.000
182	A	177	ARG	1	0.811	0.909	46.162	0.045	0.045	0.000	0.000	0.000	0.000
183	A	178	LEU	0	-0.021	-0.004	47.097	0.003	0.003	0.000	0.000	0.000	0.000
184	A	179	SER	0	-0.031	0.007	48.417	0.000	0.000	0.000	0.000	0.000	0.000
185	A	180	SER	0	-0.007	-0.020	51.086	0.001	0.001	0.000	0.000	0.000	0.000
186	A	181	CYS	0	0.007	0.012	53.058	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	182	ASP	-1	-0.877	-0.934	54.436	-0.037	-0.037	0.000	0.000	0.000	0.000
188	A	183	SER	0	-0.110	-0.066	50.646	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	184	GLU	-1	-0.930	-0.996	47.685	-0.057	-0.057	0.000	0.000	0.000	0.000
190	A	185	ILE	0	0.063	0.038	45.103	0.000	0.000	0.000	0.000	0.000	0.000
191	A	186	PHE	0	0.040	0.026	46.695	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	187	ARG	1	0.978	0.976	48.888	0.048	0.048	0.000	0.000	0.000	0.000
193	A	188	GLN	0	-0.028	-0.006	41.728	0.001	0.001	0.000	0.000	0.000	0.000
194	A	189	PHE	0	0.068	0.017	44.690	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	190	LEU	0	-0.019	-0.010	45.739	0.000	0.000	0.000	0.000	0.000	0.000
196	A	191	LYS	1	0.964	0.984	44.493	0.060	0.060	0.000	0.000	0.000	0.000
197	A	192	ILE	0	0.016	0.032	40.666	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	193	ILE	0	-0.006	-0.006	42.353	0.000	0.000	0.000	0.000	0.000	0.000
199	A	194	GLU	-1	-0.988	-0.996	44.409	-0.053	-0.053	0.000	0.000	0.000	0.000
200	A	195	HIS	0	0.010	0.012	39.221	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	196	LEU	0	-0.018	-0.019	38.939	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	197	HIS	0	-0.012	-0.002	40.959	0.001	0.001	0.000	0.000	0.000	0.000
203	A	198	GLU	-1	-0.927	-0.960	41.124	-0.060	-0.060	0.000	0.000	0.000	0.000
204	A	199	GLN	0	0.012	-0.005	35.047	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	200	ILE	0	-0.013	0.010	37.350	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	201	ASN	0	-0.059	-0.027	38.421	0.002	0.002	0.000	0.000	0.000	0.000
207	A	202	ILE	0	-0.063	-0.025	33.915	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	203	ILE	0	-0.017	-0.005	32.694	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	204	ASN	0	0.001	0.009	27.669	0.012	0.012	0.000	0.000	0.000	0.000
210	A	205	SER	0	0.075	0.013	31.470	0.000	0.000	0.000	0.000	0.000	0.000
211	A	206	ASN	0	-0.035	-0.022	28.383	0.008	0.008	0.000	0.000	0.000	0.000
212	A	207	ASP	-1	-0.856	-0.927	29.671	-0.084	-0.084	0.000	0.000	0.000	0.000
213	A	208	LEU	0	-0.019	-0.010	32.464	0.002	0.002	0.000	0.000	0.000	0.000
214	A	209	PHE	0	-0.029	-0.026	32.226	0.002	0.002	0.000	0.000	0.000	0.000
215	A	210	VAL	0	0.044	0.027	32.745	0.002	0.002	0.000	0.000	0.000	0.000
216	A	211	LEU	0	0.033	0.023	35.990	0.000	0.000	0.000	0.000	0.000	0.000
217	A	212	ARG	1	0.830	0.912	37.919	0.038	0.038	0.000	0.000	0.000	0.000
218	A	213	ASP	-1	-0.793	-0.908	39.069	-0.038	-0.038	0.000	0.000	0.000	0.000
219	A	214	THR	0	-0.002	0.007	37.479	0.002	0.002	0.000	0.000	0.000	0.000
220	A	215	LEU	0	0.023	0.005	40.459	0.001	0.001	0.000	0.000	0.000	0.000
221	A	216	LEU	0	-0.020	-0.013	43.521	0.002	0.002	0.000	0.000	0.000	0.000
222	A	217	SER	0	-0.040	-0.017	42.385	0.002	0.002	0.000	0.000	0.000	0.000
223	A	218	CYS	0	-0.005	0.001	43.814	0.000	0.000	0.000	0.000	0.000	0.000
224	A	219	VAL	0	0.016	0.025	46.458	0.001	0.001	0.000	0.000	0.000	0.000
225	A	220	ASN	0	0.016	0.003	48.282	0.000	0.000	0.000	0.000	0.000	0.000
226	A	221	ILE	0	0.022	0.024	46.225	0.001	0.001	0.000	0.000	0.000	0.000
227	A	222	LEU	0	0.014	0.001	49.545	0.001	0.001	0.000	0.000	0.000	0.000
228	A	223	GLY	0	0.001	0.002	51.988	0.001	0.001	0.000	0.000	0.000	0.000
229	A	224	SER	0	-0.105	-0.050	51.911	0.001	0.001	0.000	0.000	0.000	0.000
230	A	225	LYS	1	0.849	0.933	51.646	0.041	0.041	0.000	0.000	0.000	0.000
231	A	226	LYS	1	0.906	0.958	55.258	0.028	0.028	0.000	0.000	0.000	0.000
232	A	227	TYR	0	0.018	0.022	53.815	0.001	0.001	0.000	0.000	0.000	0.000
233	A	228	TYR	0	0.055	-0.010	54.683	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	229	GLU	-1	-0.936	-0.960	54.952	-0.035	-0.035	0.000	0.000	0.000	0.000
235	A	230	PRO	0	0.059	0.035	50.946	0.000	0.000	0.000	0.000	0.000	0.000
236	A	231	ILE	0	-0.044	-0.018	51.519	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	232	PRO	0	0.035	0.017	52.020	0.000	0.000	0.000	0.000	0.000	0.000
238	A	233	LYS	1	1.009	1.015	48.357	0.042	0.042	0.000	0.000	0.000	0.000
239	A	234	ILE	0	-0.039	-0.014	46.974	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	235	PHE	0	0.020	0.001	48.024	0.000	0.000	0.000	0.000	0.000	0.000
241	A	236	ASP	-1	-0.896	-0.937	49.620	-0.030	-0.030	0.000	0.000	0.000	0.000
242	A	237	SER	0	-0.073	-0.064	44.991	0.001	0.001	0.000	0.000	0.000	0.000
243	A	238	VAL	0	0.010	0.007	44.765	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	239	ASP	-1	-0.821	-0.901	45.548	-0.026	-0.026	0.000	0.000	0.000	0.000
245	A	240	LYS	1	0.907	0.948	45.891	0.034	0.034	0.000	0.000	0.000	0.000
246	A	241	ILE	0	0.032	0.031	40.352	0.000	0.000	0.000	0.000	0.000	0.000
247	A	242	ILE	0	-0.048	-0.019	42.192	0.001	0.001	0.000	0.000	0.000	0.000
248	A	243	GLN	0	-0.050	-0.023	44.182	0.001	0.001	0.000	0.000	0.000	0.000
249	A	244	SER	0	-0.020	-0.011	40.582	0.001	0.001	0.000	0.000	0.000	0.000
250	A	245	THR	0	-0.060	-0.044	37.977	0.002	0.002	0.000	0.000	0.000	0.000
251	A	246	GLN	0	-0.026	-0.010	39.961	0.003	0.003	0.000	0.000	0.000	0.000
252	A	247	ASP	-1	-0.841	-0.915	39.251	-0.026	-0.026	0.000	0.000	0.000	0.000
253	A	248	PHE	0	0.033	-0.005	41.963	0.002	0.002	0.000	0.000	0.000	0.000
254	A	249	GLN	0	0.033	0.016	40.277	0.003	0.003	0.000	0.000	0.000	0.000
255	A	250	LYS	1	0.878	0.939	41.360	0.033	0.033	0.000	0.000	0.000	0.000
256	A	251	LYS	1	0.924	0.982	46.159	0.018	0.018	0.000	0.000	0.000	0.000
257	A	252	PRO	0	0.054	0.040	48.667	0.000	0.000	0.000	0.000	0.000	0.000
258	A	253	ILE	0	0.014	0.012	47.214	0.000	0.000	0.000	0.000	0.000	0.000
259	A	254	VAL	0	-0.006	-0.009	48.032	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	255	SER	0	0.040	0.014	50.675	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	256	VAL	0	0.003	0.016	53.443	0.000	0.000	0.000	0.000	0.000	0.000
262	A	257	LEU	0	-0.056	-0.033	49.341	0.000	0.000	0.000	0.000	0.000	0.000
263	A	258	LYS	1	0.847	0.915	52.685	0.024	0.024	0.000	0.000	0.000	0.000
264	A	259	TRP	0	0.025	0.023	55.865	0.000	0.000	0.000	0.000	0.000	0.000
265	A	260	LYS	1	0.836	0.916	56.275	0.021	0.021	0.000	0.000	0.000	0.000
266	A	261	TYR	0	-0.009	0.003	56.654	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	262	ALA	0	0.060	0.026	58.629	0.000	0.000	0.000	0.000	0.000	0.000
268	A	263	LEU	0	-0.004	0.005	61.599	0.000	0.000	0.000	0.000	0.000	0.000
269	A	264	PHE	0	-0.066	-0.050	59.955	0.000	0.000	0.000	0.000	0.000	0.000
270	A	265	VAL	0	-0.108	-0.049	58.820	0.000	0.000	0.000	0.000	0.000	0.000
271	A	266	ASP	-1	-0.883	-0.947	62.196	-0.023	-0.023	0.000	0.000	0.000	0.000
272	A	267	LYS	1	0.806	0.922	64.436	0.021	0.021	0.000	0.000	0.000	0.000
273	A	268	ASP	-1	-0.833	-0.918	65.627	-0.016	-0.016	0.000	0.000	0.000	0.000
274	A	269	ARG	1	0.913	0.932	65.689	0.013	0.013	0.000	0.000	0.000	0.000
275	A	270	ASP	-1	-0.899	-0.935	67.016	-0.013	-0.013	0.000	0.000	0.000	0.000
276	A	271	GLU	-1	-0.927	-0.966	62.459	-0.017	-0.017	0.000	0.000	0.000	0.000
277	A	272	ALA	0	-0.062	-0.033	61.950	0.000	0.000	0.000	0.000	0.000	0.000
278	A	273	GLU	-1	-0.933	-0.978	61.971	-0.012	-0.012	0.000	0.000	0.000	0.000
279	A	274	LYS	1	0.875	0.944	62.409	0.016	0.016	0.000	0.000	0.000	0.000
280	A	275	HIS	0	0.065	0.030	57.702	0.000	0.000	0.000	0.000	0.000	0.000
281	A	276	TYR	0	-0.079	-0.079	58.316	0.000	0.000	0.000	0.000	0.000	0.000
282	A	277	LEU	0	0.000	0.000	59.855	0.001	0.001	0.000	0.000	0.000	0.000
283	A	278	ASP	-1	-0.940	-0.953	56.553	-0.015	-0.015	0.000	0.000	0.000	0.000
284	A	279	ALA	0	-0.038	-0.029	55.159	0.000	0.000	0.000	0.000	0.000	0.000
285	A	280	VAL	0	0.037	0.026	55.802	0.001	0.001	0.000	0.000	0.000	0.000
286	A	281	LEU	0	-0.029	-0.016	57.829	0.001	0.001	0.000	0.000	0.000	0.000
287	A	282	PHE	0	-0.008	-0.018	48.580	0.001	0.001	0.000	0.000	0.000	0.000
288	A	283	ALA	0	0.013	0.000	53.606	0.001	0.001	0.000	0.000	0.000	0.000
289	A	284	LYS	1	0.902	0.963	54.660	0.008	0.008	0.000	0.000	0.000	0.000
290	A	285	LEU	0	-0.065	-0.027	54.310	0.001	0.001	0.000	0.000	0.000	0.000
291	A	286	ILE	0	-0.052	-0.023	49.479	0.001	0.001	0.000	0.000	0.000	0.000
292	A	287	GLU	-1	-0.982	-0.976	51.604	0.000	0.000	0.000	0.000	0.000	0.000
293	A	288	ASN	0	-0.016	0.003	49.643	0.001	0.001	0.000	0.000	0.000	0.000
294	A	289	ARG	1	0.995	0.979	53.112	0.002	0.002	0.000	0.000	0.000	0.000
295	A	290	GLU	-1	-0.829	-0.903	51.140	-0.010	-0.010	0.000	0.000	0.000	0.000
296	A	291	LEU	0	-0.005	-0.007	50.464	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	292	GLU	-1	-0.888	-0.959	53.575	-0.008	-0.008	0.000	0.000	0.000	0.000
298	A	293	GLN	0	-0.020	-0.027	57.040	0.000	0.000	0.000	0.000	0.000	0.000
299	A	294	LYS	1	0.911	0.976	52.934	0.017	0.017	0.000	0.000	0.000	0.000
300	A	295	ILE	0	-0.019	-0.011	54.157	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	296	GLU	-1	-0.852	-0.903	57.601	-0.010	-0.010	0.000	0.000	0.000	0.000
302	A	297	GLU	-1	-0.942	-0.968	59.449	-0.012	-0.012	0.000	0.000	0.000	0.000
303	A	298	ASP	-1	-0.868	-0.947	56.128	-0.018	-0.018	0.000	0.000	0.000	0.000
304	A	299	TRP	0	0.029	0.015	59.785	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	300	ARG	1	0.914	0.973	62.332	0.012	0.012	0.000	0.000	0.000	0.000
306	A	301	VAL	0	-0.054	-0.025	61.369	0.000	0.000	0.000	0.000	0.000	0.000
307	A	302	ASP	-1	-0.826	-0.919	60.358	-0.019	-0.019	0.000	0.000	0.000	0.000
308	A	303	ASN	0	-0.047	-0.024	63.798	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	304	GLN	0	-0.094	-0.031	65.738	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)