FMO DATABASE

FMODB ID: YZ312

Calculation Name: 4P0O-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4P0O

Chain ID: A

ChEMBL ID:

UniProt ID: Q7K8Y5

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	371
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6366546.073964
FMO2-HF: Nuclear repulsion	6220525.266865
FMO2-HF: Total energy	-146020.807099
FMO2-MP2: Total energy	-146449.470813

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:ALA)

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

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.
-5.602	-5.719	11.855	-5.801	-5.937	-0.031

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : 0.001

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	6	HIS	0	-0.023	-0.013	3.247	-1.764	0.494	0.002	-1.110	-1.151	0.005
4	A	7	GLN	0	0.094	0.037	1.890	-6.726	-9.767	11.854	-4.534	-4.279	-0.036
5	A	8	GLU	-1	-0.915	-0.943	3.583	0.120	0.612	0.001	-0.146	-0.348	0.000
6	A	9	PHE	0	0.063	0.036	5.210	0.832	0.929	-0.001	-0.008	-0.087	0.000
7	A	10	ALA	0	0.030	0.015	7.377	0.493	0.493	0.000	0.000	0.000	0.000
8	A	11	ARG	1	0.950	0.981	4.319	2.284	2.361	-0.001	-0.003	-0.072	0.000
9	A	12	ARG	1	0.774	0.873	9.006	1.290	1.290	0.000	0.000	0.000	0.000
10	A	13	LEU	0	0.024	0.024	11.270	0.190	0.190	0.000	0.000	0.000	0.000
11	A	14	ALA	0	0.014	0.017	12.326	0.154	0.154	0.000	0.000	0.000	0.000
12	A	15	LEU	0	-0.013	0.005	13.592	0.105	0.105	0.000	0.000	0.000	0.000
13	A	16	PHE	0	-0.007	-0.009	15.350	0.085	0.085	0.000	0.000	0.000	0.000
14	A	17	SER	0	-0.015	-0.035	16.463	0.060	0.060	0.000	0.000	0.000	0.000
15	A	18	ILE	0	0.018	0.013	17.915	0.047	0.047	0.000	0.000	0.000	0.000
16	A	19	ASN	0	-0.024	-0.012	19.133	0.059	0.059	0.000	0.000	0.000	0.000
17	A	20	VAL	0	-0.010	-0.009	21.315	0.035	0.035	0.000	0.000	0.000	0.000
18	A	21	TYR	0	-0.046	-0.045	22.595	0.022	0.022	0.000	0.000	0.000	0.000
19	A	22	GLY	0	0.042	0.021	24.170	0.022	0.022	0.000	0.000	0.000	0.000
20	A	23	LYS	1	0.858	0.932	25.704	0.200	0.200	0.000	0.000	0.000	0.000
21	A	24	LEU	0	0.000	-0.001	25.968	0.014	0.014	0.000	0.000	0.000	0.000
22	A	25	SER	0	-0.026	-0.016	28.474	0.016	0.016	0.000	0.000	0.000	0.000
23	A	26	GLY	0	-0.025	-0.006	30.330	0.011	0.011	0.000	0.000	0.000	0.000
24	A	27	GLN	0	-0.101	-0.058	31.749	0.001	0.001	0.000	0.000	0.000	0.000
25	A	28	LYS	1	0.776	0.876	32.909	0.145	0.145	0.000	0.000	0.000	0.000
26	A	29	PRO	0	0.059	0.045	34.126	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	30	GLY	0	0.001	-0.004	35.486	0.004	0.004	0.000	0.000	0.000	0.000
28	A	31	GLU	-1	-0.908	-0.953	34.118	-0.122	-0.122	0.000	0.000	0.000	0.000
29	A	32	ASN	0	0.024	0.007	32.248	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	33	ILE	0	0.009	0.030	27.192	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	34	VAL	0	-0.003	-0.006	26.058	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	35	PHE	0	-0.019	-0.018	21.686	0.005	0.005	0.000	0.000	0.000	0.000
33	A	36	SER	0	0.022	0.002	20.612	-0.019	-0.019	0.000	0.000	0.000	0.000
34	A	37	PRO	0	0.010	-0.004	18.063	0.011	0.011	0.000	0.000	0.000	0.000
35	A	38	PHE	0	0.084	0.042	13.989	0.000	0.000	0.000	0.000	0.000	0.000
36	A	39	SER	0	-0.016	0.002	17.907	0.010	0.010	0.000	0.000	0.000	0.000
37	A	40	ILE	0	0.000	-0.005	21.315	0.013	0.013	0.000	0.000	0.000	0.000
38	A	41	GLN	0	-0.019	-0.018	13.795	-0.020	-0.020	0.000	0.000	0.000	0.000
39	A	42	THR	0	0.010	-0.005	17.930	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	43	CYS	0	-0.093	-0.043	19.311	0.032	0.032	0.000	0.000	0.000	0.000
41	A	44	ALA	0	0.045	0.009	21.488	0.024	0.024	0.000	0.000	0.000	0.000
42	A	45	ALA	0	0.003	0.009	18.126	0.023	0.023	0.000	0.000	0.000	0.000
43	A	46	MET	0	-0.037	-0.003	20.086	0.026	0.026	0.000	0.000	0.000	0.000
44	A	47	ALA	0	0.010	-0.004	22.454	0.025	0.025	0.000	0.000	0.000	0.000
45	A	48	ARG	1	0.740	0.843	20.272	0.283	0.283	0.000	0.000	0.000	0.000
46	A	49	LEU	0	0.006	0.019	19.488	0.019	0.019	0.000	0.000	0.000	0.000
47	A	50	GLY	0	-0.007	-0.012	23.120	0.020	0.020	0.000	0.000	0.000	0.000
48	A	51	ALA	0	-0.061	-0.021	25.215	0.017	0.017	0.000	0.000	0.000	0.000
49	A	52	GLU	-1	-0.933	-0.992	25.974	-0.117	-0.117	0.000	0.000	0.000	0.000
50	A	53	ASN	0	0.031	0.010	27.550	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	54	GLU	-1	-0.784	-0.876	26.638	-0.135	-0.135	0.000	0.000	0.000	0.000
52	A	55	THR	0	-0.013	-0.029	26.995	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	56	ALA	0	-0.005	-0.005	23.573	-0.016	-0.016	0.000	0.000	0.000	0.000
54	A	57	THR	0	0.012	0.006	22.581	-0.021	-0.021	0.000	0.000	0.000	0.000
55	A	58	GLN	0	0.013	-0.005	22.228	-0.025	-0.025	0.000	0.000	0.000	0.000
56	A	59	LEU	0	-0.003	-0.007	22.100	-0.018	-0.018	0.000	0.000	0.000	0.000
57	A	60	ASP	-1	-0.736	-0.848	18.382	-0.335	-0.335	0.000	0.000	0.000	0.000
58	A	61	GLN	0	-0.046	-0.029	17.707	-0.037	-0.037	0.000	0.000	0.000	0.000
59	A	62	GLY	0	0.005	-0.001	18.924	-0.016	-0.016	0.000	0.000	0.000	0.000
60	A	63	LEU	0	-0.034	-0.027	17.922	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	64	GLY	0	0.016	0.031	14.882	-0.063	-0.063	0.000	0.000	0.000	0.000
62	A	65	LEU	0	-0.031	-0.018	13.247	-0.141	-0.141	0.000	0.000	0.000	0.000
63	A	66	ALA	0	-0.014	-0.015	10.096	0.053	0.053	0.000	0.000	0.000	0.000
64	A	67	SER	0	-0.009	-0.025	12.174	0.089	0.089	0.000	0.000	0.000	0.000
65	A	68	SER	0	0.043	0.026	14.542	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	69	ASP	-1	-0.851	-0.918	16.634	-0.155	-0.155	0.000	0.000	0.000	0.000
67	A	70	PRO	0	-0.013	-0.027	17.175	-0.040	-0.040	0.000	0.000	0.000	0.000
68	A	71	GLU	-1	-0.894	-0.942	17.310	-0.176	-0.176	0.000	0.000	0.000	0.000
69	A	72	GLN	0	-0.002	0.007	13.230	-0.063	-0.063	0.000	0.000	0.000	0.000
70	A	73	ILE	0	-0.036	-0.003	13.296	-0.099	-0.099	0.000	0.000	0.000	0.000
71	A	74	ALA	0	0.008	-0.015	14.526	-0.070	-0.070	0.000	0.000	0.000	0.000
72	A	75	HIS	0	-0.007	0.017	8.713	0.029	0.029	0.000	0.000	0.000	0.000
73	A	76	SER	0	-0.020	-0.026	10.083	-0.083	-0.083	0.000	0.000	0.000	0.000
74	A	77	PHE	0	-0.006	-0.016	10.976	-0.135	-0.135	0.000	0.000	0.000	0.000
75	A	78	HIS	0	-0.025	0.008	13.689	0.015	0.015	0.000	0.000	0.000	0.000
76	A	79	GLN	0	-0.019	-0.014	6.237	-0.120	-0.120	0.000	0.000	0.000	0.000
77	A	80	VAL	0	-0.020	0.004	9.417	0.003	0.003	0.000	0.000	0.000	0.000
78	A	81	LEU	0	-0.028	-0.022	11.396	0.077	0.077	0.000	0.000	0.000	0.000
79	A	82	ALA	0	0.011	0.001	13.446	0.049	0.049	0.000	0.000	0.000	0.000
80	A	83	ALA	0	-0.015	-0.002	10.953	0.054	0.054	0.000	0.000	0.000	0.000
81	A	84	TYR	0	-0.046	-0.050	12.362	0.043	0.043	0.000	0.000	0.000	0.000
82	A	85	GLN	0	-0.055	-0.026	15.892	0.040	0.040	0.000	0.000	0.000	0.000
83	A	86	ASP	-1	-0.970	-0.958	17.028	-0.153	-0.153	0.000	0.000	0.000	0.000
84	A	87	SER	0	0.055	0.033	17.881	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	88	GLN	0	-0.023	-0.021	19.723	0.018	0.018	0.000	0.000	0.000	0.000
86	A	89	ILE	0	-0.015	0.008	20.854	0.009	0.009	0.000	0.000	0.000	0.000
87	A	90	LEU	0	0.023	0.019	17.292	0.002	0.002	0.000	0.000	0.000	0.000
88	A	91	ARG	1	0.837	0.908	21.097	0.220	0.220	0.000	0.000	0.000	0.000
89	A	92	ILE	0	0.040	0.017	17.613	0.000	0.000	0.000	0.000	0.000	0.000
90	A	93	ALA	0	-0.043	-0.018	21.505	0.016	0.016	0.000	0.000	0.000	0.000
91	A	94	ASN	0	0.045	0.017	20.068	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	95	LYS	1	0.843	0.931	24.410	0.150	0.150	0.000	0.000	0.000	0.000
93	A	96	ILE	0	0.013	0.021	27.814	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	97	PHE	0	-0.017	-0.018	29.830	0.011	0.011	0.000	0.000	0.000	0.000
95	A	98	VAL	0	0.026	0.003	32.979	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	99	MET	0	-0.035	0.011	35.475	0.004	0.004	0.000	0.000	0.000	0.000
97	A	100	ASP	-1	-0.789	-0.884	39.115	-0.081	-0.081	0.000	0.000	0.000	0.000
98	A	101	GLY	0	-0.033	-0.017	41.270	0.002	0.002	0.000	0.000	0.000	0.000
99	A	102	TYR	0	-0.119	-0.079	37.567	0.002	0.002	0.000	0.000	0.000	0.000
100	A	103	GLN	0	0.030	0.017	35.911	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	104	LEU	0	0.011	0.009	29.364	0.000	0.000	0.000	0.000	0.000	0.000
102	A	105	ARG	1	0.874	0.935	30.247	0.105	0.105	0.000	0.000	0.000	0.000
103	A	106	GLN	0	0.041	0.010	28.733	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	107	GLU	-1	-0.857	-0.925	23.839	-0.136	-0.136	0.000	0.000	0.000	0.000
105	A	108	PHE	0	0.020	0.008	24.825	-0.013	-0.013	0.000	0.000	0.000	0.000
106	A	109	ASP	-1	-0.900	-0.955	25.347	-0.141	-0.141	0.000	0.000	0.000	0.000
107	A	110	GLN	0	-0.020	-0.017	24.213	0.002	0.002	0.000	0.000	0.000	0.000
108	A	111	LEU	0	-0.007	-0.008	19.385	-0.015	-0.015	0.000	0.000	0.000	0.000
109	A	112	LEU	0	0.000	-0.006	20.950	-0.028	-0.028	0.000	0.000	0.000	0.000
110	A	113	SER	0	-0.029	-0.007	22.646	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	114	LYS	1	0.929	0.959	20.620	0.137	0.137	0.000	0.000	0.000	0.000
112	A	115	GLN	0	0.008	0.010	16.310	-0.022	-0.022	0.000	0.000	0.000	0.000
113	A	116	PHE	0	0.006	-0.002	17.398	-0.042	-0.042	0.000	0.000	0.000	0.000
114	A	117	LEU	0	-0.015	0.013	18.163	0.001	0.001	0.000	0.000	0.000	0.000
115	A	118	SER	0	-0.030	-0.012	21.651	0.006	0.006	0.000	0.000	0.000	0.000
116	A	119	ALA	0	-0.030	-0.012	24.635	0.016	0.016	0.000	0.000	0.000	0.000
117	A	120	ALA	0	0.042	0.002	28.221	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	121	GLN	0	-0.015	0.000	31.116	0.001	0.001	0.000	0.000	0.000	0.000
119	A	122	SER	0	-0.027	-0.025	34.764	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	123	VAL	0	-0.023	-0.022	37.368	0.002	0.002	0.000	0.000	0.000	0.000
121	A	124	ASP	-1	-0.699	-0.806	39.829	-0.073	-0.073	0.000	0.000	0.000	0.000
122	A	125	PHE	0	0.005	-0.040	35.918	0.000	0.000	0.000	0.000	0.000	0.000
123	A	126	SER	0	-0.079	-0.065	42.110	0.002	0.002	0.000	0.000	0.000	0.000
124	A	127	LYS	1	0.869	0.941	45.355	0.070	0.070	0.000	0.000	0.000	0.000
125	A	128	ASN	0	0.036	0.016	42.954	0.000	0.000	0.000	0.000	0.000	0.000
126	A	129	VAL	0	0.028	0.008	42.583	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	130	GLN	0	0.006	0.005	43.361	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	131	ALA	0	-0.001	0.003	39.679	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	132	ALA	0	0.057	0.026	38.533	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	133	ALA	0	0.002	0.014	38.395	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	134	THR	0	-0.064	-0.038	36.993	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	135	ILE	0	-0.016	-0.006	33.190	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	136	ASN	0	0.027	0.006	34.090	-0.015	-0.015	0.000	0.000	0.000	0.000
134	A	137	ASN	0	0.033	0.018	35.448	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	138	TRP	0	-0.037	-0.023	26.742	0.001	0.001	0.000	0.000	0.000	0.000
136	A	139	VAL	0	0.046	0.012	30.200	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	140	GLU	-1	-0.746	-0.826	31.226	-0.118	-0.118	0.000	0.000	0.000	0.000
138	A	141	GLN	0	-0.057	-0.022	33.076	0.000	0.000	0.000	0.000	0.000	0.000
139	A	142	ARG	1	0.856	0.940	27.289	0.158	0.158	0.000	0.000	0.000	0.000
140	A	143	THR	0	-0.002	-0.010	27.733	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	144	ASN	0	-0.030	-0.016	29.672	0.009	0.009	0.000	0.000	0.000	0.000
142	A	145	HIS	1	0.803	0.871	32.305	0.121	0.121	0.000	0.000	0.000	0.000
143	A	146	LEU	0	0.012	0.022	30.314	0.006	0.006	0.000	0.000	0.000	0.000
144	A	147	ILE	0	-0.040	-0.002	29.509	0.001	0.001	0.000	0.000	0.000	0.000
145	A	148	LYS	1	0.901	0.934	32.938	0.109	0.109	0.000	0.000	0.000	0.000
146	A	149	ASP	-1	-0.920	-0.964	36.236	-0.110	-0.110	0.000	0.000	0.000	0.000
147	A	150	LEU	0	-0.050	-0.017	30.174	0.000	0.000	0.000	0.000	0.000	0.000
148	A	151	VAL	0	0.020	-0.016	33.564	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	152	PRO	0	0.041	0.035	35.990	0.006	0.006	0.000	0.000	0.000	0.000
150	A	153	ALA	0	0.057	0.005	39.635	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	154	ASP	-1	-0.929	-0.959	41.898	-0.097	-0.097	0.000	0.000	0.000	0.000
152	A	155	VAL	0	-0.016	-0.002	36.780	0.001	0.001	0.000	0.000	0.000	0.000
153	A	156	LEU	0	-0.080	-0.029	36.865	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	157	ASN	0	0.016	-0.017	40.757	0.006	0.006	0.000	0.000	0.000	0.000
155	A	158	SER	0	0.044	0.004	42.523	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	159	GLU	-1	-0.897	-0.915	42.476	-0.074	-0.074	0.000	0.000	0.000	0.000
157	A	160	SER	0	0.004	-0.003	38.239	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	161	ARG	1	0.790	0.889	36.460	0.091	0.091	0.000	0.000	0.000	0.000
159	A	162	LEU	0	0.016	-0.001	30.562	0.001	0.001	0.000	0.000	0.000	0.000
160	A	163	VAL	0	-0.008	0.003	31.704	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	164	LEU	0	0.020	0.023	25.800	0.003	0.003	0.000	0.000	0.000	0.000
162	A	165	VAL	0	0.006	-0.013	27.678	0.001	0.001	0.000	0.000	0.000	0.000
163	A	166	ASN	0	0.024	0.023	20.744	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	167	ALA	0	-0.023	-0.017	24.448	0.013	0.013	0.000	0.000	0.000	0.000
165	A	168	ILE	0	0.001	0.002	19.537	-0.015	-0.015	0.000	0.000	0.000	0.000
166	A	169	HIS	0	-0.040	-0.030	23.431	0.010	0.010	0.000	0.000	0.000	0.000
167	A	170	PHE	0	0.016	0.005	20.651	-0.018	-0.018	0.000	0.000	0.000	0.000
168	A	171	LYS	1	0.904	0.938	24.054	0.154	0.154	0.000	0.000	0.000	0.000
169	A	172	GLY	0	0.037	0.033	24.490	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	173	THR	0	-0.023	-0.004	25.390	0.008	0.008	0.000	0.000	0.000	0.000
171	A	174	TRP	0	-0.039	-0.031	24.354	-0.012	-0.012	0.000	0.000	0.000	0.000
172	A	175	GLN	0	-0.032	-0.020	23.338	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	176	HIS	0	0.015	0.009	26.412	0.010	0.010	0.000	0.000	0.000	0.000
174	A	177	GLN	0	-0.009	-0.003	29.205	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	178	PHE	0	0.019	0.014	30.102	0.009	0.009	0.000	0.000	0.000	0.000
176	A	179	ALA	0	0.009	0.001	34.334	0.001	0.001	0.000	0.000	0.000	0.000
177	A	180	LYS	1	1.008	0.985	37.113	0.081	0.081	0.000	0.000	0.000	0.000
178	A	181	HIS	0	-0.012	0.002	39.897	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	182	LEU	0	-0.037	-0.020	38.615	0.003	0.003	0.000	0.000	0.000	0.000
180	A	183	THR	0	-0.072	-0.044	38.456	0.000	0.000	0.000	0.000	0.000	0.000
181	A	184	ARG	1	0.832	0.916	40.605	0.056	0.056	0.000	0.000	0.000	0.000
182	A	185	PRO	0	0.031	0.009	42.074	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	186	ASP	-1	-0.825	-0.903	40.992	-0.054	-0.054	0.000	0.000	0.000	0.000
184	A	187	THR	0	-0.023	-0.018	42.262	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	188	PHE	0	-0.026	-0.003	34.441	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	189	HIS	0	-0.016	-0.035	39.046	0.003	0.003	0.000	0.000	0.000	0.000
187	A	190	LEU	0	-0.004	0.001	38.527	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	191	ASP	-1	-0.798	-0.900	39.062	-0.072	-0.072	0.000	0.000	0.000	0.000
189	A	192	GLY	0	-0.033	-0.019	41.194	0.002	0.002	0.000	0.000	0.000	0.000
190	A	193	GLU	-1	-0.906	-0.939	44.016	-0.053	-0.053	0.000	0.000	0.000	0.000
191	A	194	ARG	1	0.758	0.871	43.864	0.065	0.065	0.000	0.000	0.000	0.000
192	A	195	THR	0	-0.030	-0.016	43.069	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	196	VAL	0	0.030	0.027	41.327	0.002	0.002	0.000	0.000	0.000	0.000
194	A	197	GLN	0	0.012	0.022	42.862	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	198	VAL	0	0.066	0.034	38.505	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	199	PRO	0	-0.020	-0.009	38.976	0.004	0.004	0.000	0.000	0.000	0.000
197	A	200	MET	0	0.005	0.009	36.867	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	201	MET	0	-0.020	0.007	32.078	0.006	0.006	0.000	0.000	0.000	0.000
199	A	202	SER	0	-0.009	-0.019	35.859	0.000	0.000	0.000	0.000	0.000	0.000
200	A	203	LEU	0	-0.029	-0.010	30.804	0.003	0.003	0.000	0.000	0.000	0.000
201	A	204	LYS	1	0.915	0.962	33.495	0.044	0.044	0.000	0.000	0.000	0.000
202	A	205	GLU	-1	-0.843	-0.898	29.120	-0.054	-0.054	0.000	0.000	0.000	0.000
203	A	206	ARG	1	0.767	0.850	26.561	0.030	0.030	0.000	0.000	0.000	0.000
204	A	207	PHE	0	0.040	0.015	24.806	-0.008	-0.008	0.000	0.000	0.000	0.000
205	A	208	ARG	1	0.853	0.897	16.140	0.157	0.157	0.000	0.000	0.000	0.000
206	A	209	TYR	0	0.011	-0.040	22.438	-0.016	-0.016	0.000	0.000	0.000	0.000
207	A	210	ALA	0	0.033	0.018	21.326	0.009	0.009	0.000	0.000	0.000	0.000
208	A	211	ASP	-1	-0.847	-0.919	23.477	-0.062	-0.062	0.000	0.000	0.000	0.000
209	A	212	LEU	0	-0.025	-0.022	21.301	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	213	PRO	0	0.103	0.055	25.202	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	214	ALA	0	-0.022	-0.009	24.495	0.000	0.000	0.000	0.000	0.000	0.000
212	A	215	LEU	0	-0.048	-0.035	21.766	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	216	ASP	-1	-0.925	-0.944	26.406	-0.072	-0.072	0.000	0.000	0.000	0.000
214	A	217	ALA	0	0.003	0.006	26.276	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	218	MET	0	0.015	0.064	26.226	0.007	0.007	0.000	0.000	0.000	0.000
216	A	219	ALA	0	-0.019	-0.016	22.018	-0.013	-0.013	0.000	0.000	0.000	0.000
217	A	220	LEU	0	-0.017	-0.005	23.844	0.016	0.016	0.000	0.000	0.000	0.000
218	A	221	GLU	-1	-0.805	-0.877	17.291	-0.267	-0.267	0.000	0.000	0.000	0.000
219	A	222	LEU	0	-0.032	-0.016	21.716	0.022	0.022	0.000	0.000	0.000	0.000
220	A	223	PRO	0	0.049	0.009	20.644	-0.023	-0.023	0.000	0.000	0.000	0.000
221	A	224	TYR	0	-0.011	-0.019	20.882	0.015	0.015	0.000	0.000	0.000	0.000
222	A	225	LYS	1	0.823	0.880	21.727	0.097	0.097	0.000	0.000	0.000	0.000
223	A	226	ASP	-1	-0.866	-0.906	21.992	-0.124	-0.124	0.000	0.000	0.000	0.000
224	A	227	SER	0	-0.010	-0.011	18.361	-0.022	-0.022	0.000	0.000	0.000	0.000
225	A	228	ASP	-1	-0.826	-0.908	12.730	-0.447	-0.447	0.000	0.000	0.000	0.000
226	A	229	LEU	0	-0.010	-0.011	15.141	-0.074	-0.074	0.000	0.000	0.000	0.000
227	A	230	SER	0	-0.045	-0.044	17.541	0.035	0.035	0.000	0.000	0.000	0.000
228	A	231	MET	0	-0.050	-0.008	19.290	-0.024	-0.024	0.000	0.000	0.000	0.000
229	A	232	LEU	0	0.016	0.012	17.679	0.023	0.023	0.000	0.000	0.000	0.000
230	A	233	ILE	0	-0.005	-0.007	20.999	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	234	VAL	0	0.006	-0.008	21.809	0.008	0.008	0.000	0.000	0.000	0.000
232	A	235	LEU	0	-0.001	0.000	24.832	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	236	PRO	0	0.007	0.013	28.495	0.006	0.006	0.000	0.000	0.000	0.000
234	A	237	ASN	0	0.021	0.010	30.455	0.000	0.000	0.000	0.000	0.000	0.000
235	A	238	THR	0	-0.010	0.005	32.842	0.004	0.004	0.000	0.000	0.000	0.000
236	A	239	LYS	1	0.829	0.906	34.815	0.061	0.061	0.000	0.000	0.000	0.000
237	A	240	THR	0	0.050	0.014	36.492	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	241	GLY	0	-0.002	0.006	33.381	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	242	LEU	0	0.010	0.001	28.300	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	243	PRO	0	0.035	0.015	29.868	-0.008	-0.008	0.000	0.000	0.000	0.000
241	A	244	ALA	0	0.018	0.011	30.221	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	245	LEU	0	0.002	0.003	25.139	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	246	GLU	-1	-0.802	-0.884	25.764	-0.170	-0.170	0.000	0.000	0.000	0.000
244	A	247	GLU	-1	-0.856	-0.913	25.228	-0.154	-0.154	0.000	0.000	0.000	0.000
245	A	248	LYS	1	0.850	0.913	25.247	0.082	0.082	0.000	0.000	0.000	0.000
246	A	249	LEU	0	0.000	-0.002	20.827	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	250	ARG	1	0.818	0.899	20.170	0.140	0.140	0.000	0.000	0.000	0.000
248	A	251	LEU	0	-0.068	-0.020	20.522	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	252	THR	0	-0.024	-0.005	17.988	0.013	0.013	0.000	0.000	0.000	0.000
250	A	253	THR	0	0.011	-0.021	13.218	-0.056	-0.056	0.000	0.000	0.000	0.000
251	A	254	LEU	0	0.028	0.018	13.630	0.041	0.041	0.000	0.000	0.000	0.000
252	A	255	SER	0	0.045	0.015	9.899	0.007	0.007	0.000	0.000	0.000	0.000
253	A	256	GLN	0	-0.001	0.022	12.237	0.042	0.042	0.000	0.000	0.000	0.000
254	A	257	ILE	0	0.023	0.019	14.698	0.047	0.047	0.000	0.000	0.000	0.000
255	A	258	THR	0	0.002	-0.017	13.325	0.051	0.051	0.000	0.000	0.000	0.000
256	A	259	GLN	0	-0.063	-0.027	11.223	-0.019	-0.019	0.000	0.000	0.000	0.000
257	A	260	SER	0	-0.040	-0.016	14.747	0.054	0.054	0.000	0.000	0.000	0.000
258	A	261	LEU	0	-0.070	-0.018	17.207	0.014	0.014	0.000	0.000	0.000	0.000
259	A	262	TYR	0	-0.021	-0.015	19.165	0.017	0.017	0.000	0.000	0.000	0.000
260	A	263	GLU	-1	-0.833	-0.888	21.740	-0.050	-0.050	0.000	0.000	0.000	0.000
261	A	264	THR	0	-0.015	-0.012	24.040	0.017	0.017	0.000	0.000	0.000	0.000
262	A	265	LYS	1	0.833	0.900	27.659	0.018	0.018	0.000	0.000	0.000	0.000
263	A	266	VAL	0	0.021	0.012	28.053	0.002	0.002	0.000	0.000	0.000	0.000
264	A	267	ALA	0	-0.043	-0.032	31.291	0.001	0.001	0.000	0.000	0.000	0.000
265	A	268	LEU	0	0.009	0.017	29.043	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	269	LYS	1	0.832	0.912	32.626	0.065	0.065	0.000	0.000	0.000	0.000
267	A	270	LEU	0	0.032	0.013	29.190	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	271	PRO	0	0.041	0.019	32.865	0.003	0.003	0.000	0.000	0.000	0.000
269	A	272	ARG	1	0.863	0.928	33.388	0.076	0.076	0.000	0.000	0.000	0.000
270	A	273	PHE	0	-0.025	-0.017	28.758	0.005	0.005	0.000	0.000	0.000	0.000
271	A	274	LYS	1	0.879	0.922	33.082	0.104	0.104	0.000	0.000	0.000	0.000
272	A	275	ALA	0	-0.034	-0.009	31.108	0.006	0.006	0.000	0.000	0.000	0.000
273	A	276	GLU	-1	-0.912	-0.954	31.941	-0.134	-0.134	0.000	0.000	0.000	0.000
274	A	277	PHE	0	0.007	0.007	29.295	0.004	0.004	0.000	0.000	0.000	0.000
275	A	278	GLN	0	0.015	-0.004	31.564	-0.009	-0.009	0.000	0.000	0.000	0.000
276	A	279	VAL	0	0.004	0.001	29.207	0.007	0.007	0.000	0.000	0.000	0.000
277	A	280	GLU	-1	-0.758	-0.846	31.562	-0.159	-0.159	0.000	0.000	0.000	0.000
278	A	281	LEU	0	0.008	-0.013	26.033	0.000	0.000	0.000	0.000	0.000	0.000
279	A	282	SER	0	-0.011	-0.033	29.130	-0.010	-0.010	0.000	0.000	0.000	0.000
280	A	283	GLU	-1	-0.834	-0.891	30.778	-0.133	-0.133	0.000	0.000	0.000	0.000
281	A	284	VAL	0	0.016	0.001	25.828	0.000	0.000	0.000	0.000	0.000	0.000
282	A	285	PHE	0	0.038	0.001	23.780	-0.010	-0.010	0.000	0.000	0.000	0.000
283	A	286	GLN	0	-0.034	-0.010	27.099	0.004	0.004	0.000	0.000	0.000	0.000
284	A	287	LYS	1	0.833	0.902	28.980	0.137	0.137	0.000	0.000	0.000	0.000
285	A	288	LEU	0	-0.069	-0.032	22.486	0.004	0.004	0.000	0.000	0.000	0.000
286	A	289	GLY	0	-0.003	0.011	24.197	-0.013	-0.013	0.000	0.000	0.000	0.000
287	A	290	MET	0	-0.057	-0.005	22.706	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	291	SER	0	0.059	0.011	26.770	0.002	0.002	0.000	0.000	0.000	0.000
289	A	292	ARG	1	0.792	0.870	29.945	0.118	0.118	0.000	0.000	0.000	0.000
290	A	293	MET	0	0.014	0.027	26.719	0.005	0.005	0.000	0.000	0.000	0.000
291	A	294	PHE	0	0.053	0.024	29.324	0.004	0.004	0.000	0.000	0.000	0.000
292	A	295	SER	0	-0.042	-0.019	33.547	0.011	0.011	0.000	0.000	0.000	0.000
293	A	296	ASP	-1	-0.786	-0.901	35.925	-0.092	-0.092	0.000	0.000	0.000	0.000
294	A	297	GLN	0	0.005	0.005	35.571	0.007	0.007	0.000	0.000	0.000	0.000
295	A	298	ALA	0	-0.046	0.013	32.528	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	299	GLU	-1	-0.770	-0.841	30.583	-0.108	-0.108	0.000	0.000	0.000	0.000
297	A	300	PHE	0	0.021	-0.006	27.228	-0.011	-0.011	0.000	0.000	0.000	0.000
298	A	301	GLY	0	0.058	0.040	31.058	0.002	0.002	0.000	0.000	0.000	0.000
299	A	302	LYS	1	0.870	0.944	25.441	0.163	0.163	0.000	0.000	0.000	0.000
300	A	303	MET	0	-0.027	0.028	28.066	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	304	LEU	0	-0.004	-0.003	30.638	0.001	0.001	0.000	0.000	0.000	0.000
302	A	305	GLN	0	-0.041	-0.035	34.021	0.006	0.006	0.000	0.000	0.000	0.000
303	A	306	SER	0	-0.035	-0.008	36.201	0.005	0.005	0.000	0.000	0.000	0.000
304	A	307	PRO	0	0.029	0.014	37.608	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	308	GLU	-1	-0.779	-0.856	39.521	-0.078	-0.078	0.000	0.000	0.000	0.000
306	A	309	PRO	0	0.016	0.014	37.296	-0.005	-0.005	0.000	0.000	0.000	0.000
307	A	310	LEU	0	0.019	-0.005	33.533	0.001	0.001	0.000	0.000	0.000	0.000
308	A	311	LYS	1	0.832	0.900	33.722	0.097	0.097	0.000	0.000	0.000	0.000
309	A	312	VAL	0	-0.001	0.004	29.494	0.001	0.001	0.000	0.000	0.000	0.000
310	A	313	SER	0	-0.039	-0.035	32.957	0.005	0.005	0.000	0.000	0.000	0.000
311	A	314	ALA	0	0.014	0.013	33.804	0.005	0.005	0.000	0.000	0.000	0.000
312	A	315	ILE	0	-0.018	-0.006	27.280	-0.008	-0.008	0.000	0.000	0.000	0.000
313	A	316	ILE	0	-0.012	0.004	30.687	0.004	0.004	0.000	0.000	0.000	0.000
314	A	317	HIS	0	0.007	-0.005	24.499	-0.013	-0.013	0.000	0.000	0.000	0.000
315	A	318	LYS	1	0.838	0.925	29.141	0.148	0.148	0.000	0.000	0.000	0.000
316	A	319	ALA	0	-0.023	-0.011	27.014	-0.015	-0.015	0.000	0.000	0.000	0.000
317	A	320	PHE	0	0.055	0.028	28.568	0.014	0.014	0.000	0.000	0.000	0.000
318	A	321	ILE	0	-0.021	-0.011	25.743	-0.016	-0.016	0.000	0.000	0.000	0.000
319	A	322	GLU	-1	-0.801	-0.886	29.397	-0.103	-0.103	0.000	0.000	0.000	0.000
320	A	323	VAL	0	-0.009	-0.003	28.361	-0.008	-0.008	0.000	0.000	0.000	0.000
321	A	324	ASN	0	0.018	-0.012	30.889	0.010	0.010	0.000	0.000	0.000	0.000
322	A	325	GLU	-1	-0.746	-0.872	31.958	-0.092	-0.092	0.000	0.000	0.000	0.000
323	A	326	GLU	-1	-0.994	-0.980	31.884	-0.100	-0.100	0.000	0.000	0.000	0.000
324	A	327	GLY	0	0.062	0.010	28.583	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	328	THR	0	-0.069	-0.014	25.773	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	329	GLU	-1	-0.782	-0.860	27.251	-0.151	-0.151	0.000	0.000	0.000	0.000
327	A	330	ALA	0	0.006	-0.001	24.853	0.005	0.005	0.000	0.000	0.000	0.000
328	A	331	ALA	0	-0.006	-0.003	26.130	-0.006	-0.006	0.000	0.000	0.000	0.000
329	A	332	ALA	0	0.028	0.003	24.642	0.003	0.003	0.000	0.000	0.000	0.000
330	A	333	ALA	0	-0.010	-0.001	26.240	-0.004	-0.004	0.000	0.000	0.000	0.000
331	A	334	THR	0	0.022	0.010	24.687	0.006	0.006	0.000	0.000	0.000	0.000
332	A	335	GLY	0	0.007	0.016	27.237	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	336	MET	0	-0.017	-0.004	26.325	-0.004	-0.004	0.000	0.000	0.000	0.000
334	A	337	ALA	0	0.013	0.015	30.166	0.003	0.003	0.000	0.000	0.000	0.000
335	A	338	VAL	0	0.032	0.015	30.868	0.000	0.000	0.000	0.000	0.000	0.000
336	A	339	ARG	1	0.921	0.948	33.998	0.098	0.098	0.000	0.000	0.000	0.000
337	A	340	ARG	1	0.916	0.964	37.258	0.072	0.072	0.000	0.000	0.000	0.000
338	A	341	LYS	1	0.740	0.864	36.181	0.102	0.102	0.000	0.000	0.000	0.000
339	A	349	GLU	-1	-0.866	-0.930	34.627	-0.019	-0.019	0.000	0.000	0.000	0.000
340	A	350	PRO	0	-0.064	-0.032	34.054	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	351	ILE	0	0.053	0.039	29.429	0.002	0.002	0.000	0.000	0.000	0.000
342	A	352	GLU	-1	-0.942	-0.969	32.811	-0.052	-0.052	0.000	0.000	0.000	0.000
343	A	353	PHE	0	0.020	0.004	26.856	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	354	PHE	0	-0.005	-0.017	31.884	-0.004	-0.004	0.000	0.000	0.000	0.000
345	A	355	ALA	0	0.026	0.018	30.866	0.001	0.001	0.000	0.000	0.000	0.000
346	A	356	ASP	-1	-0.825	-0.914	32.858	-0.075	-0.075	0.000	0.000	0.000	0.000
347	A	357	HIS	1	0.815	0.886	33.016	0.093	0.093	0.000	0.000	0.000	0.000
348	A	358	PRO	0	0.020	0.018	33.291	-0.006	-0.006	0.000	0.000	0.000	0.000
349	A	359	PHE	0	-0.016	-0.002	27.600	0.002	0.002	0.000	0.000	0.000	0.000
350	A	360	THR	0	-0.009	-0.010	24.119	-0.009	-0.009	0.000	0.000	0.000	0.000
351	A	361	TYR	0	0.012	-0.006	23.527	0.006	0.006	0.000	0.000	0.000	0.000
352	A	362	VAL	0	-0.001	-0.003	17.666	-0.013	-0.013	0.000	0.000	0.000	0.000
353	A	363	LEU	0	-0.034	0.004	19.396	0.011	0.011	0.000	0.000	0.000	0.000
354	A	364	VAL	0	-0.016	-0.021	14.572	-0.047	-0.047	0.000	0.000	0.000	0.000
355	A	365	HIS	0	0.052	0.038	10.505	-0.044	-0.044	0.000	0.000	0.000	0.000
356	A	366	GLN	0	-0.002	-0.009	7.226	0.014	0.014	0.000	0.000	0.000	0.000
357	A	367	LYN	0	-0.026	0.011	10.509	-0.036	-0.036	0.000	0.000	0.000	0.000
358	A	368	ASP	-1	-0.839	-0.917	7.248	-1.650	-1.650	0.000	0.000	0.000	0.000
359	A	369	LEU	0	0.008	0.020	9.518	-0.052	-0.052	0.000	0.000	0.000	0.000
360	A	370	PRO	0	-0.022	0.000	11.852	0.109	0.109	0.000	0.000	0.000	0.000
361	A	371	LEU	0	0.026	0.008	15.335	-0.004	-0.004	0.000	0.000	0.000	0.000
362	A	372	PHE	0	-0.010	-0.010	17.885	0.035	0.035	0.000	0.000	0.000	0.000
363	A	373	TRP	0	0.032	0.011	17.246	-0.033	-0.033	0.000	0.000	0.000	0.000
364	A	374	GLY	0	0.029	0.007	22.236	0.011	0.011	0.000	0.000	0.000	0.000
365	A	375	SER	0	-0.008	0.005	25.767	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	376	VAL	0	-0.042	-0.001	28.588	0.003	0.003	0.000	0.000	0.000	0.000
367	A	377	VAL	0	0.012	-0.015	31.768	0.005	0.005	0.000	0.000	0.000	0.000
368	A	378	ARG	1	0.922	0.951	34.512	0.113	0.113	0.000	0.000	0.000	0.000
369	A	379	LEU	0	-0.015	-0.004	35.101	-0.007	-0.007	0.000	0.000	0.000	0.000
370	A	380	GLU	-1	-0.843	-0.910	38.783	-0.072	-0.072	0.000	0.000	0.000	0.000
371	A	381	GLU	-1	-1.064	-1.033	42.113	-0.066	-0.066	0.000	0.000	0.000	0.000

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