FMO DATABASE

FMODB ID: V5MN1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6370809.778554
FMO2-HF: Nuclear repulsion	6224788.663967
FMO2-HF: Total energy	-146021.114587
FMO2-MP2: Total energy	-146449.841038

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.
-7.274	-4.561	7.714	-4.951	-5.475	-0.03

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 : 0.046 / q_NPA : 0.019

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	-0.015	-0.002	3.162	-1.633	0.590	0.015	-1.099	-1.139	0.003
4	A	7	GLN	0	0.039	0.012	2.002	-7.959	-7.978	7.700	-3.735	-3.945	-0.033
5	A	8	GLU	-1	-0.827	-0.883	3.933	0.010	0.455	0.000	-0.115	-0.330	0.000
6	A	9	PHE	0	0.022	0.014	5.683	0.825	0.825	0.000	0.000	0.000	0.000
7	A	10	ALA	0	0.023	0.014	7.240	0.426	0.426	0.000	0.000	0.000	0.000
8	A	11	ARG	1	0.900	0.942	4.659	2.306	2.370	-0.001	-0.002	-0.061	0.000
9	A	12	ARG	1	0.779	0.870	9.185	1.248	1.248	0.000	0.000	0.000	0.000
10	A	13	LEU	0	0.029	0.025	11.511	0.189	0.189	0.000	0.000	0.000	0.000
11	A	14	ALA	0	0.009	0.021	12.344	0.150	0.150	0.000	0.000	0.000	0.000
12	A	15	LEU	0	-0.011	-0.002	13.552	0.112	0.112	0.000	0.000	0.000	0.000
13	A	16	PHE	0	-0.021	-0.018	15.417	0.087	0.087	0.000	0.000	0.000	0.000
14	A	17	SER	0	-0.027	-0.036	16.471	0.063	0.063	0.000	0.000	0.000	0.000
15	A	18	ILE	0	0.020	0.012	17.854	0.048	0.048	0.000	0.000	0.000	0.000
16	A	19	ASN	0	-0.028	-0.009	18.794	0.071	0.071	0.000	0.000	0.000	0.000
17	A	20	VAL	0	-0.010	-0.008	21.306	0.036	0.036	0.000	0.000	0.000	0.000
18	A	21	TYR	0	-0.028	-0.038	22.569	0.022	0.022	0.000	0.000	0.000	0.000
19	A	22	GLY	0	0.042	0.023	24.032	0.023	0.023	0.000	0.000	0.000	0.000
20	A	23	LYS	1	0.792	0.893	25.611	0.215	0.215	0.000	0.000	0.000	0.000
21	A	24	LEU	0	-0.001	0.000	25.893	0.016	0.016	0.000	0.000	0.000	0.000
22	A	25	SER	0	-0.019	-0.030	28.434	0.017	0.017	0.000	0.000	0.000	0.000
23	A	26	GLY	0	-0.035	-0.012	30.248	0.012	0.012	0.000	0.000	0.000	0.000
24	A	27	GLN	0	-0.110	-0.065	31.683	0.001	0.001	0.000	0.000	0.000	0.000
25	A	28	LYS	1	0.795	0.893	32.869	0.151	0.151	0.000	0.000	0.000	0.000
26	A	29	PRO	0	0.053	0.043	34.072	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	30	GLY	0	0.007	-0.001	35.144	0.005	0.005	0.000	0.000	0.000	0.000
28	A	31	GLU	-1	-0.895	-0.954	33.833	-0.124	-0.124	0.000	0.000	0.000	0.000
29	A	32	ASN	0	0.046	0.016	31.878	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	33	ILE	0	0.013	0.026	26.867	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	34	VAL	0	-0.005	0.001	25.841	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	35	PHE	0	-0.019	-0.017	21.678	0.006	0.006	0.000	0.000	0.000	0.000
33	A	36	SER	0	0.022	0.003	20.409	-0.021	-0.021	0.000	0.000	0.000	0.000
34	A	37	PRO	0	0.007	-0.001	17.885	0.013	0.013	0.000	0.000	0.000	0.000
35	A	38	PHE	0	0.091	0.040	13.807	0.004	0.004	0.000	0.000	0.000	0.000
36	A	39	SER	0	-0.019	0.001	17.785	0.014	0.014	0.000	0.000	0.000	0.000
37	A	40	ILE	0	0.007	0.000	21.132	0.016	0.016	0.000	0.000	0.000	0.000
38	A	41	GLN	0	-0.016	-0.015	13.890	-0.018	-0.018	0.000	0.000	0.000	0.000
39	A	42	THR	0	0.005	-0.009	17.808	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	43	CYS	0	-0.087	-0.042	19.130	0.033	0.033	0.000	0.000	0.000	0.000
41	A	44	ALA	0	0.043	0.006	21.815	0.026	0.026	0.000	0.000	0.000	0.000
42	A	45	ALA	0	0.002	0.009	18.062	0.021	0.021	0.000	0.000	0.000	0.000
43	A	46	MET	0	-0.030	0.001	20.028	0.028	0.028	0.000	0.000	0.000	0.000
44	A	47	ALA	0	0.004	-0.009	22.420	0.025	0.025	0.000	0.000	0.000	0.000
45	A	48	ARG	1	0.717	0.823	20.336	0.270	0.270	0.000	0.000	0.000	0.000
46	A	49	LEU	0	0.000	0.022	19.426	0.016	0.016	0.000	0.000	0.000	0.000
47	A	50	GLY	0	0.022	0.004	23.118	0.022	0.022	0.000	0.000	0.000	0.000
48	A	51	ALA	0	-0.026	-0.003	25.283	0.016	0.016	0.000	0.000	0.000	0.000
49	A	52	GLU	-1	-0.886	-0.960	26.145	-0.112	-0.112	0.000	0.000	0.000	0.000
50	A	53	ASN	0	0.008	-0.002	28.053	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	54	GLU	-1	-0.782	-0.864	26.998	-0.135	-0.135	0.000	0.000	0.000	0.000
52	A	55	THR	0	-0.012	-0.022	27.381	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	56	ALA	0	-0.010	-0.011	23.873	-0.016	-0.016	0.000	0.000	0.000	0.000
54	A	57	THR	0	0.021	-0.002	23.128	-0.021	-0.021	0.000	0.000	0.000	0.000
55	A	58	GLN	0	0.011	0.009	22.984	-0.020	-0.020	0.000	0.000	0.000	0.000
56	A	59	LEU	0	-0.003	-0.010	22.492	-0.018	-0.018	0.000	0.000	0.000	0.000
57	A	60	ASP	-1	-0.750	-0.858	18.824	-0.315	-0.315	0.000	0.000	0.000	0.000
58	A	61	GLN	0	-0.063	-0.035	17.978	-0.040	-0.040	0.000	0.000	0.000	0.000
59	A	62	GLY	0	0.013	0.000	19.016	-0.025	-0.025	0.000	0.000	0.000	0.000
60	A	63	LEU	0	-0.021	-0.019	18.178	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	64	GLY	0	0.016	0.028	15.311	-0.070	-0.070	0.000	0.000	0.000	0.000
62	A	65	LEU	0	-0.031	-0.017	13.579	-0.128	-0.128	0.000	0.000	0.000	0.000
63	A	66	ALA	0	-0.004	-0.014	10.055	0.035	0.035	0.000	0.000	0.000	0.000
64	A	67	SER	0	-0.023	-0.027	12.108	0.084	0.084	0.000	0.000	0.000	0.000
65	A	68	SER	0	0.054	0.031	14.695	-0.017	-0.017	0.000	0.000	0.000	0.000
66	A	69	ASP	-1	-0.843	-0.902	17.038	-0.139	-0.139	0.000	0.000	0.000	0.000
67	A	70	PRO	0	-0.002	-0.018	17.562	-0.038	-0.038	0.000	0.000	0.000	0.000
68	A	71	GLU	-1	-0.763	-0.872	17.007	-0.181	-0.181	0.000	0.000	0.000	0.000
69	A	72	GLN	0	-0.006	0.002	13.515	-0.053	-0.053	0.000	0.000	0.000	0.000
70	A	73	ILE	0	-0.022	0.008	13.249	-0.101	-0.101	0.000	0.000	0.000	0.000
71	A	74	ALA	0	0.008	-0.009	14.659	-0.068	-0.068	0.000	0.000	0.000	0.000
72	A	75	HIS	0	-0.005	0.006	8.665	0.018	0.018	0.000	0.000	0.000	0.000
73	A	76	SER	0	-0.053	-0.046	10.100	-0.095	-0.095	0.000	0.000	0.000	0.000
74	A	77	PHE	0	-0.008	-0.009	10.856	-0.148	-0.148	0.000	0.000	0.000	0.000
75	A	78	HIS	0	-0.037	0.003	13.524	0.010	0.010	0.000	0.000	0.000	0.000
76	A	79	GLN	0	-0.009	-0.011	6.048	-0.064	-0.064	0.000	0.000	0.000	0.000
77	A	80	VAL	0	-0.012	0.004	9.114	0.002	0.002	0.000	0.000	0.000	0.000
78	A	81	LEU	0	-0.035	-0.025	11.237	0.070	0.070	0.000	0.000	0.000	0.000
79	A	82	ALA	0	0.015	0.007	13.458	0.047	0.047	0.000	0.000	0.000	0.000
80	A	83	ALA	0	-0.026	-0.008	10.719	0.049	0.049	0.000	0.000	0.000	0.000
81	A	84	TYR	0	-0.037	-0.039	12.041	0.017	0.017	0.000	0.000	0.000	0.000
82	A	85	GLN	0	-0.061	-0.027	15.788	0.039	0.039	0.000	0.000	0.000	0.000
83	A	86	ASP	-1	-0.951	-0.963	16.710	-0.148	-0.148	0.000	0.000	0.000	0.000
84	A	87	SER	0	0.054	0.022	17.320	-0.015	-0.015	0.000	0.000	0.000	0.000
85	A	88	GLN	0	-0.030	-0.026	19.571	0.022	0.022	0.000	0.000	0.000	0.000
86	A	89	ILE	0	-0.003	0.019	20.750	0.010	0.010	0.000	0.000	0.000	0.000
87	A	90	LEU	0	0.019	0.018	16.989	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	91	ARG	1	0.836	0.911	20.886	0.225	0.225	0.000	0.000	0.000	0.000
89	A	92	ILE	0	0.046	0.020	17.241	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	93	ALA	0	-0.038	-0.014	21.388	0.019	0.019	0.000	0.000	0.000	0.000
91	A	94	ASN	0	0.044	0.016	19.729	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	95	LYS	1	0.825	0.924	24.001	0.148	0.148	0.000	0.000	0.000	0.000
93	A	96	ILE	0	0.024	0.028	27.463	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	97	PHE	0	-0.024	-0.013	29.634	0.009	0.009	0.000	0.000	0.000	0.000
95	A	98	VAL	0	0.020	-0.002	32.974	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	99	MET	0	-0.015	0.018	35.406	0.002	0.002	0.000	0.000	0.000	0.000
97	A	100	ASP	-1	-0.793	-0.890	39.077	-0.077	-0.077	0.000	0.000	0.000	0.000
98	A	101	GLY	0	-0.028	-0.011	41.243	0.002	0.002	0.000	0.000	0.000	0.000
99	A	102	TYR	0	-0.107	-0.079	37.556	0.002	0.002	0.000	0.000	0.000	0.000
100	A	103	GLN	0	0.025	0.013	35.734	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	104	LEU	0	0.028	0.017	29.150	0.000	0.000	0.000	0.000	0.000	0.000
102	A	105	ARG	1	0.871	0.936	30.567	0.099	0.099	0.000	0.000	0.000	0.000
103	A	106	GLN	0	0.019	0.001	28.814	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	107	GLU	-1	-0.778	-0.887	23.655	-0.120	-0.120	0.000	0.000	0.000	0.000
105	A	108	PHE	0	-0.009	0.004	24.683	-0.014	-0.014	0.000	0.000	0.000	0.000
106	A	109	ASP	-1	-0.900	-0.964	25.438	-0.130	-0.130	0.000	0.000	0.000	0.000
107	A	110	GLN	0	0.010	0.007	24.124	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	111	LEU	0	-0.022	-0.007	19.469	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	112	LEU	0	-0.001	-0.010	20.813	-0.029	-0.029	0.000	0.000	0.000	0.000
110	A	113	SER	0	-0.030	-0.008	22.393	-0.013	-0.013	0.000	0.000	0.000	0.000
111	A	114	LYS	1	0.790	0.864	20.111	0.132	0.132	0.000	0.000	0.000	0.000
112	A	115	GLN	0	-0.031	-0.009	15.784	-0.027	-0.027	0.000	0.000	0.000	0.000
113	A	116	PHE	0	0.018	-0.005	17.358	-0.037	-0.037	0.000	0.000	0.000	0.000
114	A	117	LEU	0	0.003	0.023	17.822	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	118	SER	0	-0.047	-0.025	21.331	0.006	0.006	0.000	0.000	0.000	0.000
116	A	119	ALA	0	-0.022	-0.005	24.382	0.016	0.016	0.000	0.000	0.000	0.000
117	A	120	ALA	0	0.046	0.011	27.916	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	121	GLN	0	-0.014	-0.005	30.811	0.000	0.000	0.000	0.000	0.000	0.000
119	A	122	SER	0	-0.017	-0.021	34.559	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	123	VAL	0	0.005	-0.017	37.124	0.000	0.000	0.000	0.000	0.000	0.000
121	A	124	ASP	-1	-0.733	-0.814	39.757	-0.072	-0.072	0.000	0.000	0.000	0.000
122	A	125	PHE	0	0.001	-0.032	35.710	0.000	0.000	0.000	0.000	0.000	0.000
123	A	126	SER	0	-0.075	-0.056	41.893	0.001	0.001	0.000	0.000	0.000	0.000
124	A	127	LYS	1	0.881	0.940	45.157	0.068	0.068	0.000	0.000	0.000	0.000
125	A	128	ASN	0	0.023	0.010	42.719	0.000	0.000	0.000	0.000	0.000	0.000
126	A	129	VAL	0	0.041	0.014	42.210	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	130	GLN	0	0.010	0.009	42.940	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	131	ALA	0	0.004	0.017	39.393	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	132	ALA	0	0.047	0.023	38.248	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	133	ALA	0	0.003	0.007	38.100	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	134	THR	0	-0.057	-0.040	36.998	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	135	ILE	0	-0.022	-0.009	32.888	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	136	ASN	0	0.027	0.004	33.931	-0.014	-0.014	0.000	0.000	0.000	0.000
134	A	137	ASN	0	-0.003	-0.008	35.028	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	138	TRP	0	-0.024	-0.013	26.554	0.001	0.001	0.000	0.000	0.000	0.000
136	A	139	VAL	0	0.053	0.013	29.780	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	140	GLU	-1	-0.754	-0.830	30.777	-0.121	-0.121	0.000	0.000	0.000	0.000
138	A	141	GLN	0	-0.012	0.004	32.552	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	142	ARG	1	0.827	0.924	26.946	0.155	0.155	0.000	0.000	0.000	0.000
140	A	143	THR	0	-0.017	-0.021	27.324	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	144	ASN	0	-0.012	-0.011	29.337	0.010	0.010	0.000	0.000	0.000	0.000
142	A	145	HIS	1	0.800	0.860	31.944	0.121	0.121	0.000	0.000	0.000	0.000
143	A	146	LEU	0	0.016	0.034	30.028	0.005	0.005	0.000	0.000	0.000	0.000
144	A	147	ILE	0	-0.053	-0.013	28.868	0.001	0.001	0.000	0.000	0.000	0.000
145	A	148	LYS	1	0.851	0.909	32.286	0.110	0.110	0.000	0.000	0.000	0.000
146	A	149	ASP	-1	-0.900	-0.946	35.567	-0.111	-0.111	0.000	0.000	0.000	0.000
147	A	150	LEU	0	-0.026	-0.009	29.813	0.001	0.001	0.000	0.000	0.000	0.000
148	A	151	VAL	0	0.007	-0.010	33.415	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	152	PRO	0	0.041	0.028	35.872	0.005	0.005	0.000	0.000	0.000	0.000
150	A	153	ALA	0	0.026	0.004	39.531	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	154	ASP	-1	-0.887	-0.951	42.044	-0.097	-0.097	0.000	0.000	0.000	0.000
152	A	155	VAL	0	-0.019	-0.002	37.039	0.001	0.001	0.000	0.000	0.000	0.000
153	A	156	LEU	0	-0.060	-0.019	36.686	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	157	ASN	0	0.010	-0.020	40.665	0.006	0.006	0.000	0.000	0.000	0.000
155	A	158	SER	0	0.028	-0.008	42.596	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	159	GLU	-1	-0.866	-0.894	42.547	-0.072	-0.072	0.000	0.000	0.000	0.000
157	A	160	SER	0	0.009	0.005	38.318	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	161	ARG	1	0.775	0.874	36.786	0.087	0.087	0.000	0.000	0.000	0.000
159	A	162	LEU	0	0.007	-0.007	30.511	0.002	0.002	0.000	0.000	0.000	0.000
160	A	163	VAL	0	-0.004	0.003	31.561	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	164	LEU	0	0.016	0.022	25.739	0.003	0.003	0.000	0.000	0.000	0.000
162	A	165	VAL	0	-0.004	-0.018	27.453	0.002	0.002	0.000	0.000	0.000	0.000
163	A	166	ASN	0	0.041	0.035	20.665	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	167	ALA	0	-0.026	-0.021	24.067	0.015	0.015	0.000	0.000	0.000	0.000
165	A	168	ILE	0	-0.008	0.002	19.327	-0.013	-0.013	0.000	0.000	0.000	0.000
166	A	169	HIS	0	-0.044	-0.039	23.261	0.013	0.013	0.000	0.000	0.000	0.000
167	A	170	PHE	0	0.013	0.005	20.496	-0.020	-0.020	0.000	0.000	0.000	0.000
168	A	171	LYS	1	0.895	0.935	23.824	0.156	0.156	0.000	0.000	0.000	0.000
169	A	172	GLY	0	0.047	0.032	24.133	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	173	THR	0	-0.028	-0.004	25.116	0.003	0.003	0.000	0.000	0.000	0.000
171	A	174	TRP	0	-0.029	-0.021	24.030	-0.014	-0.014	0.000	0.000	0.000	0.000
172	A	175	GLN	0	-0.044	-0.023	22.879	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	176	HIS	0	-0.001	0.001	25.897	0.011	0.011	0.000	0.000	0.000	0.000
174	A	177	GLN	0	-0.004	-0.005	28.785	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	178	PHE	0	0.011	0.012	29.788	0.008	0.008	0.000	0.000	0.000	0.000
176	A	179	ALA	0	0.016	0.005	33.938	0.001	0.001	0.000	0.000	0.000	0.000
177	A	180	LYS	1	0.914	0.931	35.932	0.090	0.090	0.000	0.000	0.000	0.000
178	A	181	HIS	0	-0.012	0.001	39.301	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	182	LEU	0	-0.041	-0.023	38.310	0.004	0.004	0.000	0.000	0.000	0.000
180	A	183	THR	0	-0.073	-0.056	38.122	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	184	ARG	1	0.819	0.904	40.141	0.062	0.062	0.000	0.000	0.000	0.000
182	A	185	PRO	0	0.043	0.013	41.770	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	186	ASP	-1	-0.822	-0.887	40.675	-0.060	-0.060	0.000	0.000	0.000	0.000
184	A	187	THR	0	-0.041	-0.027	41.838	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	188	PHE	0	-0.028	-0.006	34.201	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	189	HIS	0	-0.025	-0.036	38.810	0.004	0.004	0.000	0.000	0.000	0.000
187	A	190	LEU	0	-0.001	-0.002	38.493	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	191	ASP	-1	-0.775	-0.890	38.760	-0.078	-0.078	0.000	0.000	0.000	0.000
189	A	192	GLY	0	-0.038	-0.016	41.027	0.002	0.002	0.000	0.000	0.000	0.000
190	A	193	GLU	-1	-0.913	-0.935	43.855	-0.057	-0.057	0.000	0.000	0.000	0.000
191	A	194	ARG	1	0.753	0.857	43.851	0.070	0.070	0.000	0.000	0.000	0.000
192	A	195	THR	0	-0.035	-0.024	42.894	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	196	VAL	0	0.042	0.029	40.955	0.001	0.001	0.000	0.000	0.000	0.000
194	A	197	GLN	0	-0.007	0.019	42.606	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	198	VAL	0	0.074	0.047	38.086	0.000	0.000	0.000	0.000	0.000	0.000
196	A	199	PRO	0	0.017	0.003	38.900	0.004	0.004	0.000	0.000	0.000	0.000
197	A	200	MET	0	-0.018	0.009	36.581	-0.009	-0.009	0.000	0.000	0.000	0.000
198	A	201	MET	0	0.000	0.022	31.822	0.007	0.007	0.000	0.000	0.000	0.000
199	A	202	SER	0	-0.062	-0.053	35.247	0.001	0.001	0.000	0.000	0.000	0.000
200	A	203	LEU	0	0.015	0.005	30.638	0.002	0.002	0.000	0.000	0.000	0.000
201	A	204	LYS	1	0.906	0.951	33.538	0.051	0.051	0.000	0.000	0.000	0.000
202	A	205	GLU	-1	-0.834	-0.887	29.090	-0.056	-0.056	0.000	0.000	0.000	0.000
203	A	206	ARG	1	0.739	0.835	25.815	0.037	0.037	0.000	0.000	0.000	0.000
204	A	207	PHE	0	0.032	0.016	24.607	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	208	ARG	1	0.848	0.886	15.718	0.193	0.193	0.000	0.000	0.000	0.000
206	A	209	TYR	0	-0.009	-0.056	22.174	-0.015	-0.015	0.000	0.000	0.000	0.000
207	A	210	ALA	0	0.021	0.011	21.222	0.009	0.009	0.000	0.000	0.000	0.000
208	A	211	ASP	-1	-0.842	-0.918	23.364	-0.078	-0.078	0.000	0.000	0.000	0.000
209	A	212	LEU	0	-0.013	-0.014	21.012	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	213	PRO	0	0.077	0.048	24.942	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	214	ALA	0	-0.003	-0.002	24.616	0.001	0.001	0.000	0.000	0.000	0.000
212	A	215	LEU	0	0.002	-0.013	21.987	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	216	ASP	-1	-0.870	-0.921	26.430	-0.083	-0.083	0.000	0.000	0.000	0.000
214	A	217	ALA	0	-0.019	-0.002	26.208	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	218	MET	0	0.018	0.071	25.941	0.007	0.007	0.000	0.000	0.000	0.000
216	A	219	ALA	0	-0.012	-0.014	21.670	-0.014	-0.014	0.000	0.000	0.000	0.000
217	A	220	LEU	0	-0.017	-0.006	23.410	0.019	0.019	0.000	0.000	0.000	0.000
218	A	221	GLU	-1	-0.807	-0.877	16.956	-0.306	-0.306	0.000	0.000	0.000	0.000
219	A	222	LEU	0	-0.019	-0.007	21.429	0.024	0.024	0.000	0.000	0.000	0.000
220	A	223	PRO	0	0.041	0.006	20.239	-0.024	-0.024	0.000	0.000	0.000	0.000
221	A	224	TYR	0	-0.003	-0.011	20.433	0.017	0.017	0.000	0.000	0.000	0.000
222	A	225	LYS	1	0.797	0.874	21.407	0.101	0.101	0.000	0.000	0.000	0.000
223	A	226	ASP	-1	-0.844	-0.905	21.942	-0.126	-0.126	0.000	0.000	0.000	0.000
224	A	227	SER	0	-0.022	-0.011	18.093	-0.021	-0.021	0.000	0.000	0.000	0.000
225	A	228	ASP	-1	-0.807	-0.897	12.378	-0.467	-0.467	0.000	0.000	0.000	0.000
226	A	229	LEU	0	-0.015	-0.011	14.547	-0.091	-0.091	0.000	0.000	0.000	0.000
227	A	230	SER	0	-0.047	-0.047	17.138	0.039	0.039	0.000	0.000	0.000	0.000
228	A	231	MET	0	-0.016	0.005	18.932	-0.024	-0.024	0.000	0.000	0.000	0.000
229	A	232	LEU	0	0.001	0.011	17.496	0.026	0.026	0.000	0.000	0.000	0.000
230	A	233	ILE	0	-0.009	-0.012	20.409	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	234	VAL	0	-0.006	-0.016	21.553	0.005	0.005	0.000	0.000	0.000	0.000
232	A	235	LEU	0	0.004	0.007	24.579	0.000	0.000	0.000	0.000	0.000	0.000
233	A	236	PRO	0	0.016	0.013	28.256	0.005	0.005	0.000	0.000	0.000	0.000
234	A	237	ASN	0	-0.019	-0.008	30.316	0.001	0.001	0.000	0.000	0.000	0.000
235	A	238	THR	0	-0.007	-0.008	32.771	0.003	0.003	0.000	0.000	0.000	0.000
236	A	239	LYS	1	0.810	0.894	34.562	0.068	0.068	0.000	0.000	0.000	0.000
237	A	240	THR	0	0.040	0.008	35.949	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	241	GLY	0	0.016	0.014	33.246	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	242	LEU	0	0.004	0.003	28.229	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	243	PRO	0	0.040	0.008	29.706	-0.009	-0.009	0.000	0.000	0.000	0.000
241	A	244	ALA	0	0.004	0.009	30.241	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	245	LEU	0	0.010	0.006	24.707	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	246	GLU	-1	-0.811	-0.866	25.636	-0.185	-0.185	0.000	0.000	0.000	0.000
244	A	247	GLU	-1	-0.830	-0.903	25.100	-0.166	-0.166	0.000	0.000	0.000	0.000
245	A	248	LYS	1	0.790	0.888	25.124	0.098	0.098	0.000	0.000	0.000	0.000
246	A	249	LEU	0	0.002	-0.005	20.673	-0.008	-0.008	0.000	0.000	0.000	0.000
247	A	250	ARG	1	0.808	0.894	20.187	0.147	0.147	0.000	0.000	0.000	0.000
248	A	251	LEU	0	-0.064	-0.018	21.052	0.001	0.001	0.000	0.000	0.000	0.000
249	A	252	THR	0	-0.032	-0.008	17.924	0.013	0.013	0.000	0.000	0.000	0.000
250	A	253	THR	0	0.003	-0.022	13.194	-0.056	-0.056	0.000	0.000	0.000	0.000
251	A	254	LEU	0	0.024	0.011	13.270	0.041	0.041	0.000	0.000	0.000	0.000
252	A	255	SER	0	0.047	0.023	9.783	0.012	0.012	0.000	0.000	0.000	0.000
253	A	256	GLN	0	0.016	0.028	12.073	0.045	0.045	0.000	0.000	0.000	0.000
254	A	257	ILE	0	0.018	0.028	14.671	0.053	0.053	0.000	0.000	0.000	0.000
255	A	258	THR	0	0.007	-0.017	12.974	0.052	0.052	0.000	0.000	0.000	0.000
256	A	259	GLN	0	-0.046	-0.029	10.952	-0.040	-0.040	0.000	0.000	0.000	0.000
257	A	260	SER	0	-0.038	-0.019	14.348	0.062	0.062	0.000	0.000	0.000	0.000
258	A	261	LEU	0	-0.067	-0.005	17.021	0.020	0.020	0.000	0.000	0.000	0.000
259	A	262	TYR	0	0.001	-0.003	18.616	0.016	0.016	0.000	0.000	0.000	0.000
260	A	263	GLU	-1	-0.821	-0.889	21.335	-0.065	-0.065	0.000	0.000	0.000	0.000
261	A	264	THR	0	-0.011	-0.007	23.495	0.019	0.019	0.000	0.000	0.000	0.000
262	A	265	LYS	1	0.838	0.900	27.236	0.025	0.025	0.000	0.000	0.000	0.000
263	A	266	VAL	0	0.021	0.019	27.467	0.002	0.002	0.000	0.000	0.000	0.000
264	A	267	ALA	0	-0.048	-0.040	30.765	0.002	0.002	0.000	0.000	0.000	0.000
265	A	268	LEU	0	0.031	0.029	28.925	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	269	LYS	1	0.825	0.908	32.487	0.073	0.073	0.000	0.000	0.000	0.000
267	A	270	LEU	0	0.047	0.021	28.971	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	271	PRO	0	0.031	0.013	32.857	0.004	0.004	0.000	0.000	0.000	0.000
269	A	272	ARG	1	0.864	0.930	33.355	0.078	0.078	0.000	0.000	0.000	0.000
270	A	273	PHE	0	-0.029	-0.020	28.765	0.005	0.005	0.000	0.000	0.000	0.000
271	A	274	LYS	1	0.874	0.919	32.773	0.109	0.109	0.000	0.000	0.000	0.000
272	A	275	ALA	0	-0.024	-0.008	30.828	0.006	0.006	0.000	0.000	0.000	0.000
273	A	276	GLU	-1	-0.903	-0.949	31.623	-0.137	-0.137	0.000	0.000	0.000	0.000
274	A	277	PHE	0	0.010	0.008	29.289	0.006	0.006	0.000	0.000	0.000	0.000
275	A	278	GLN	0	0.022	-0.003	31.415	-0.009	-0.009	0.000	0.000	0.000	0.000
276	A	279	VAL	0	-0.007	0.003	29.351	0.008	0.008	0.000	0.000	0.000	0.000
277	A	280	GLU	-1	-0.749	-0.838	31.932	-0.160	-0.160	0.000	0.000	0.000	0.000
278	A	281	LEU	0	0.026	-0.005	26.042	0.000	0.000	0.000	0.000	0.000	0.000
279	A	282	SER	0	-0.030	-0.053	29.133	-0.010	-0.010	0.000	0.000	0.000	0.000
280	A	283	GLU	-1	-0.825	-0.881	31.063	-0.137	-0.137	0.000	0.000	0.000	0.000
281	A	284	VAL	0	0.006	-0.001	26.022	0.000	0.000	0.000	0.000	0.000	0.000
282	A	285	PHE	0	0.028	-0.006	23.924	-0.011	-0.011	0.000	0.000	0.000	0.000
283	A	286	GLN	0	-0.009	0.002	27.289	0.005	0.005	0.000	0.000	0.000	0.000
284	A	287	LYS	1	0.838	0.909	29.397	0.139	0.139	0.000	0.000	0.000	0.000
285	A	288	LEU	0	-0.024	-0.015	22.740	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	289	GLY	0	-0.003	0.012	24.674	-0.012	-0.012	0.000	0.000	0.000	0.000
287	A	290	MET	0	-0.047	0.008	22.798	0.001	0.001	0.000	0.000	0.000	0.000
288	A	291	SER	0	0.047	-0.003	27.044	0.003	0.003	0.000	0.000	0.000	0.000
289	A	292	ARG	1	0.791	0.865	30.477	0.116	0.116	0.000	0.000	0.000	0.000
290	A	293	MET	0	0.018	0.027	27.068	0.005	0.005	0.000	0.000	0.000	0.000
291	A	294	PHE	0	0.054	0.033	29.752	0.003	0.003	0.000	0.000	0.000	0.000
292	A	295	SER	0	-0.035	-0.027	34.189	0.011	0.011	0.000	0.000	0.000	0.000
293	A	296	ASP	-1	-0.793	-0.903	36.280	-0.093	-0.093	0.000	0.000	0.000	0.000
294	A	297	GLN	0	0.025	0.008	36.047	0.006	0.006	0.000	0.000	0.000	0.000
295	A	298	ALA	0	-0.034	0.020	32.749	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	299	GLU	-1	-0.787	-0.851	30.907	-0.103	-0.103	0.000	0.000	0.000	0.000
297	A	300	PHE	0	0.044	0.004	27.672	-0.011	-0.011	0.000	0.000	0.000	0.000
298	A	301	GLY	0	0.063	0.047	31.194	0.001	0.001	0.000	0.000	0.000	0.000
299	A	302	LYS	1	0.804	0.902	25.732	0.156	0.156	0.000	0.000	0.000	0.000
300	A	303	MET	0	-0.049	0.019	28.087	0.000	0.000	0.000	0.000	0.000	0.000
301	A	304	LEU	0	-0.016	-0.009	30.637	0.001	0.001	0.000	0.000	0.000	0.000
302	A	305	GLN	0	-0.037	-0.033	34.064	0.006	0.006	0.000	0.000	0.000	0.000
303	A	306	SER	0	-0.044	-0.022	36.556	0.006	0.006	0.000	0.000	0.000	0.000
304	A	307	PRO	0	0.013	0.004	37.922	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	308	GLU	-1	-0.757	-0.826	39.769	-0.074	-0.074	0.000	0.000	0.000	0.000
306	A	309	PRO	0	0.000	0.012	37.471	-0.005	-0.005	0.000	0.000	0.000	0.000
307	A	310	LEU	0	0.024	-0.004	33.682	0.001	0.001	0.000	0.000	0.000	0.000
308	A	311	LYS	1	0.804	0.887	33.798	0.098	0.098	0.000	0.000	0.000	0.000
309	A	312	VAL	0	-0.003	0.006	29.818	0.002	0.002	0.000	0.000	0.000	0.000
310	A	313	SER	0	-0.038	-0.036	33.249	0.006	0.006	0.000	0.000	0.000	0.000
311	A	314	ALA	0	0.013	0.015	33.923	0.005	0.005	0.000	0.000	0.000	0.000
312	A	315	ILE	0	-0.017	-0.007	27.313	-0.006	-0.006	0.000	0.000	0.000	0.000
313	A	316	ILE	0	0.007	0.019	30.622	0.001	0.001	0.000	0.000	0.000	0.000
314	A	317	HIS	0	-0.009	-0.018	24.382	-0.012	-0.012	0.000	0.000	0.000	0.000
315	A	318	LYS	1	0.832	0.919	28.809	0.152	0.152	0.000	0.000	0.000	0.000
316	A	319	ALA	0	-0.020	-0.013	26.800	-0.016	-0.016	0.000	0.000	0.000	0.000
317	A	320	PHE	0	0.045	0.025	28.394	0.014	0.014	0.000	0.000	0.000	0.000
318	A	321	ILE	0	-0.021	-0.010	25.543	-0.017	-0.017	0.000	0.000	0.000	0.000
319	A	322	GLU	-1	-0.801	-0.881	29.171	-0.107	-0.107	0.000	0.000	0.000	0.000
320	A	323	VAL	0	-0.013	-0.004	27.955	-0.010	-0.010	0.000	0.000	0.000	0.000
321	A	324	ASN	0	0.018	-0.013	30.373	0.010	0.010	0.000	0.000	0.000	0.000
322	A	325	GLU	-1	-0.730	-0.854	31.454	-0.097	-0.097	0.000	0.000	0.000	0.000
323	A	326	GLU	-1	-0.920	-0.943	31.902	-0.097	-0.097	0.000	0.000	0.000	0.000
324	A	327	GLY	0	0.049	0.005	28.126	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	328	THR	0	-0.054	-0.005	25.246	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	329	GLU	-1	-0.784	-0.861	27.080	-0.151	-0.151	0.000	0.000	0.000	0.000
327	A	330	ALA	0	0.001	-0.001	24.776	0.004	0.004	0.000	0.000	0.000	0.000
328	A	331	ALA	0	0.003	-0.001	25.845	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	332	ALA	0	0.022	0.003	24.308	0.000	0.000	0.000	0.000	0.000	0.000
330	A	333	ALA	0	-0.005	0.004	25.824	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	334	THR	0	0.027	0.012	24.471	0.005	0.005	0.000	0.000	0.000	0.000
332	A	335	GLY	0	0.009	0.024	26.918	-0.004	-0.004	0.000	0.000	0.000	0.000
333	A	336	MET	0	-0.018	-0.012	26.162	-0.004	-0.004	0.000	0.000	0.000	0.000
334	A	337	ALA	0	0.015	0.019	30.032	0.004	0.004	0.000	0.000	0.000	0.000
335	A	338	VAL	0	0.023	0.002	30.919	0.000	0.000	0.000	0.000	0.000	0.000
336	A	339	ARG	1	0.929	0.952	34.144	0.097	0.097	0.000	0.000	0.000	0.000
337	A	340	ARG	1	0.873	0.939	37.364	0.069	0.069	0.000	0.000	0.000	0.000
338	A	341	LYS	1	0.756	0.877	36.345	0.098	0.098	0.000	0.000	0.000	0.000
339	A	349	GLU	-1	-0.837	-0.911	34.681	-0.025	-0.025	0.000	0.000	0.000	0.000
340	A	350	PRO	0	-0.076	-0.045	33.620	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	351	ILE	0	0.040	0.034	29.015	0.001	0.001	0.000	0.000	0.000	0.000
342	A	352	GLU	-1	-0.935	-0.973	32.174	-0.060	-0.060	0.000	0.000	0.000	0.000
343	A	353	PHE	0	0.016	0.002	26.584	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	354	PHE	0	-0.005	-0.017	31.675	-0.004	-0.004	0.000	0.000	0.000	0.000
345	A	355	ALA	0	0.044	0.033	30.646	0.000	0.000	0.000	0.000	0.000	0.000
346	A	356	ASP	-1	-0.826	-0.909	32.580	-0.081	-0.081	0.000	0.000	0.000	0.000
347	A	357	HIS	1	0.836	0.902	32.771	0.104	0.104	0.000	0.000	0.000	0.000
348	A	358	PRO	0	0.005	0.009	33.268	-0.007	-0.007	0.000	0.000	0.000	0.000
349	A	359	PHE	0	-0.011	0.000	27.531	0.002	0.002	0.000	0.000	0.000	0.000
350	A	360	THR	0	-0.021	-0.022	24.170	-0.008	-0.008	0.000	0.000	0.000	0.000
351	A	361	TYR	0	0.008	-0.003	23.269	0.005	0.005	0.000	0.000	0.000	0.000
352	A	362	VAL	0	-0.010	-0.010	17.450	-0.013	-0.013	0.000	0.000	0.000	0.000
353	A	363	LEU	0	-0.027	0.013	19.033	0.004	0.004	0.000	0.000	0.000	0.000
354	A	364	VAL	0	-0.022	-0.020	14.187	-0.048	-0.048	0.000	0.000	0.000	0.000
355	A	365	HIS	0	0.047	0.030	10.196	-0.047	-0.047	0.000	0.000	0.000	0.000
356	A	366	GLN	0	-0.015	-0.013	6.694	0.046	0.046	0.000	0.000	0.000	0.000
357	A	367	LYN	0	-0.012	0.024	10.009	-0.020	-0.020	0.000	0.000	0.000	0.000
358	A	368	ASP	-1	-0.815	-0.910	6.588	-2.067	-2.067	0.000	0.000	0.000	0.000
359	A	369	LEU	0	0.009	0.016	9.352	-0.032	-0.032	0.000	0.000	0.000	0.000
360	A	370	PRO	0	-0.022	-0.004	11.420	0.122	0.122	0.000	0.000	0.000	0.000
361	A	371	LEU	0	0.020	0.006	14.875	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	372	PHE	0	-0.018	-0.023	17.480	0.042	0.042	0.000	0.000	0.000	0.000
363	A	373	TRP	0	0.045	0.013	17.148	-0.037	-0.037	0.000	0.000	0.000	0.000
364	A	374	GLY	0	0.017	0.000	21.828	0.014	0.014	0.000	0.000	0.000	0.000
365	A	375	SER	0	-0.013	0.005	25.411	-0.003	-0.003	0.000	0.000	0.000	0.000
366	A	376	VAL	0	-0.037	-0.002	28.234	0.003	0.003	0.000	0.000	0.000	0.000
367	A	377	VAL	0	-0.008	-0.015	31.672	0.003	0.003	0.000	0.000	0.000	0.000
368	A	378	ARG	1	0.881	0.932	34.554	0.120	0.120	0.000	0.000	0.000	0.000
369	A	379	LEU	0	-0.005	-0.003	34.873	-0.007	-0.007	0.000	0.000	0.000	0.000
370	A	380	GLU	-1	-0.834	-0.905	38.612	-0.075	-0.075	0.000	0.000	0.000	0.000
371	A	381	GLU	-1	-1.054	-1.032	41.872	-0.070	-0.070	0.000	0.000	0.000	0.000

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