FMO DATABASE

FMODB ID: G5471

Calculation Name: 1XKJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XKJ

Chain ID: A

ChEMBL ID:

UniProt ID: P07739

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	324
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5006237.323617
FMO2-HF: Nuclear repulsion	4877011.792753
FMO2-HF: Total energy	-129225.530864
FMO2-MP2: Total energy	-129597.382713

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:1:MET)

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

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.
-26.274	-15.174	13.676	-8.756	-16.019	-0.081

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.047 / q_NPA : -0.016

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	3	PHE	0	0.053	0.013	2.888	-6.005	-1.228	1.609	-2.022	-4.364	-0.011
4	A	4	GLY	0	0.041	0.005	4.844	0.254	0.309	-0.001	-0.005	-0.049	0.000
5	A	5	LEU	0	-0.010	0.004	8.400	0.105	0.105	0.000	0.000	0.000	0.000
6	A	6	PHE	0	-0.061	-0.029	11.479	-0.039	-0.039	0.000	0.000	0.000	0.000
7	A	7	PHE	0	-0.006	-0.006	14.045	0.035	0.035	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.054	-0.043	17.192	-0.006	-0.006	0.000	0.000	0.000	0.000
9	A	9	ASN	0	0.008	-0.033	19.602	0.021	0.021	0.000	0.000	0.000	0.000
10	A	10	PHE	0	0.006	0.009	21.203	0.005	0.005	0.000	0.000	0.000	0.000
11	A	11	MET	0	-0.010	0.008	24.511	0.005	0.005	0.000	0.000	0.000	0.000
12	A	12	ASN	0	0.012	-0.005	27.059	0.005	0.005	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.028	-0.032	30.237	0.001	0.001	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.927	0.972	30.300	0.054	0.054	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.848	0.946	22.996	0.096	0.096	0.000	0.000	0.000	0.000
16	A	16	SER	0	0.043	-0.001	30.116	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.057	0.008	29.579	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.932	-0.966	29.447	-0.082	-0.082	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.107	0.070	29.161	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.007	-0.004	25.006	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.016	-0.005	24.571	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.958	-0.971	25.564	-0.090	-0.090	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.846	-0.942	23.289	-0.107	-0.107	0.000	0.000	0.000	0.000
24	A	24	MET	0	-0.020	0.032	20.294	-0.016	-0.016	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.047	-0.033	20.878	-0.018	-0.018	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.899	-0.943	22.833	-0.113	-0.113	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.025	-0.014	16.868	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.028	-0.007	17.695	-0.023	-0.023	0.000	0.000	0.000	0.000
29	A	29	HIS	0	0.026	0.007	18.577	-0.018	-0.018	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.106	-0.068	17.749	0.003	0.003	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.032	-0.019	13.274	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.763	-0.868	14.843	-0.279	-0.279	0.000	0.000	0.000	0.000
33	A	33	GLN	0	-0.075	-0.026	17.039	0.013	0.013	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.108	-0.041	13.361	0.003	0.003	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.927	0.948	9.684	0.345	0.345	0.000	0.000	0.000	0.000
36	A	36	PHE	0	-0.058	-0.018	8.623	-0.233	-0.233	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.917	-0.956	7.737	-0.787	-0.787	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.035	-0.013	9.495	0.214	0.214	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.012	0.012	11.169	-0.041	-0.041	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.007	-0.014	13.568	0.025	0.025	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.004	0.005	15.190	0.019	0.019	0.000	0.000	0.000	0.000
42	A	42	TYR	0	-0.008	-0.003	17.945	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.814	-0.898	19.503	-0.152	-0.152	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.049	-0.032	22.860	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	45	HIS	0	-0.043	-0.030	25.387	0.013	0.013	0.000	0.000	0.000	0.000
46	A	46	PHE	0	-0.074	-0.055	29.186	0.002	0.002	0.000	0.000	0.000	0.000
47	A	47	SER	0	0.002	0.023	28.102	0.005	0.005	0.000	0.000	0.000	0.000
48	A	48	ASN	0	0.002	-0.006	29.345	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.032	-0.024	24.589	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.045	0.026	24.023	-0.012	-0.012	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.019	-0.019	24.686	0.007	0.007	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.034	-0.007	23.670	0.008	0.008	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.098	0.057	25.296	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.032	-0.024	27.351	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	PRO	0	0.029	0.006	21.790	0.001	0.001	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.043	0.016	22.533	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	57	THR	0	0.019	0.012	24.485	0.005	0.005	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.016	-0.011	22.631	0.005	0.005	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.009	-0.002	20.971	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.039	0.013	22.201	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	PHE	0	-0.052	-0.017	25.083	0.006	0.006	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.045	0.005	19.059	0.002	0.002	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.051	-0.006	19.467	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	64	GLY	0	-0.016	-0.004	22.281	0.006	0.006	0.000	0.000	0.000	0.000
65	A	65	MET	0	-0.077	-0.021	22.737	0.010	0.010	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.041	-0.011	19.026	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.882	0.921	20.367	0.121	0.121	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.090	-0.044	15.993	0.037	0.037	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.002	0.019	14.027	-0.017	-0.017	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.979	1.003	10.842	0.413	0.413	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.000	-0.005	14.549	-0.053	-0.053	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.011	-0.005	14.717	0.020	0.020	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.031	0.005	16.603	0.007	0.007	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.037	-0.029	12.868	-0.031	-0.031	0.000	0.000	0.000	0.000
75	A	75	ASN	0	0.020	-0.007	16.373	-0.030	-0.030	0.000	0.000	0.000	0.000
76	A	76	HIS	1	0.883	0.959	18.960	0.196	0.196	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.063	0.025	22.325	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.018	-0.016	24.301	0.015	0.015	0.000	0.000	0.000	0.000
79	A	79	THR	0	0.007	0.006	26.713	0.008	0.008	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.018	-0.006	29.021	0.008	0.008	0.000	0.000	0.000	0.000
81	A	81	HIS	0	-0.026	-0.002	28.801	0.009	0.009	0.000	0.000	0.000	0.000
82	A	82	HIS	0	-0.030	-0.014	31.669	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	PRO	0	0.063	0.027	30.363	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	84	VAL	0	0.035	0.002	30.554	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.966	0.988	32.395	0.078	0.078	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.008	0.019	26.170	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.033	0.013	27.296	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.924	-0.960	28.633	-0.073	-0.073	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.968	-0.991	27.816	-0.117	-0.117	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.019	-0.009	23.925	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	91	CYS	0	-0.006	-0.007	24.766	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.002	0.000	27.004	0.006	0.006	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.040	-0.011	23.074	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.800	-0.891	22.191	-0.106	-0.106	0.000	0.000	0.000	0.000
95	A	95	GLN	0	-0.029	-0.042	23.848	0.007	0.007	0.000	0.000	0.000	0.000
96	A	96	MET	0	-0.075	-0.027	26.811	0.004	0.004	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.078	-0.043	22.159	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.938	-0.970	22.628	-0.071	-0.071	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.013	0.023	20.279	0.006	0.006	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.770	0.890	17.491	0.184	0.184	0.000	0.000	0.000	0.000
101	A	101	PHE	0	0.020	0.003	17.596	-0.044	-0.044	0.000	0.000	0.000	0.000
102	A	102	ALA	0	-0.026	-0.013	14.934	0.011	0.011	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.002	-0.017	16.873	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.047	0.040	16.507	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	105	PHE	0	-0.052	-0.034	17.205	0.028	0.028	0.000	0.000	0.000	0.000
106	A	106	SER	0	-0.023	-0.056	18.857	-0.034	-0.034	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.814	-0.891	21.028	-0.128	-0.128	0.000	0.000	0.000	0.000
108	A	108	CYS	0	-0.071	-0.039	23.442	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.856	-0.925	20.874	-0.220	-0.220	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.976	1.009	24.662	0.136	0.136	0.000	0.000	0.000	0.000
111	A	111	SER	0	0.045	0.010	27.914	0.005	0.005	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.054	-0.043	31.250	0.005	0.005	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.806	-0.897	29.001	-0.113	-0.113	0.000	0.000	0.000	0.000
114	A	114	MET	0	-0.023	-0.020	30.487	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.859	0.924	33.057	0.083	0.083	0.000	0.000	0.000	0.000
116	A	116	PHE	0	-0.005	0.027	34.565	0.005	0.005	0.000	0.000	0.000	0.000
117	A	117	PHE	0	-0.021	-0.023	31.568	0.006	0.006	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.095	-0.060	35.872	0.004	0.004	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.958	1.001	33.313	0.088	0.088	0.000	0.000	0.000	0.000
120	A	120	PRO	0	0.027	0.001	36.080	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	121	THR	0	-0.006	-0.011	33.812	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.941	-0.958	34.317	-0.068	-0.068	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.007	0.003	34.611	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	124	GLN	0	0.021	0.003	27.405	0.007	0.007	0.000	0.000	0.000	0.000
125	A	125	PHE	0	0.048	0.022	24.796	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	126	GLN	0	0.039	0.009	29.258	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	127	LEU	0	0.008	0.024	31.706	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	PHE	0	0.030	0.014	22.343	0.001	0.001	0.000	0.000	0.000	0.000
129	A	129	SER	0	-0.006	-0.013	27.302	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.819	-0.896	28.288	-0.067	-0.067	0.000	0.000	0.000	0.000
131	A	131	CYS	0	-0.086	-0.044	28.907	0.005	0.005	0.000	0.000	0.000	0.000
132	A	132	HIS	0	0.005	-0.009	22.656	0.009	0.009	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.841	0.915	27.193	0.071	0.071	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.003	-0.009	29.472	0.006	0.006	0.000	0.000	0.000	0.000
135	A	135	ILE	0	-0.029	-0.005	25.419	0.003	0.003	0.000	0.000	0.000	0.000
136	A	136	ASN	0	0.016	-0.003	24.489	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.906	-0.935	26.752	-0.051	-0.051	0.000	0.000	0.000	0.000
138	A	138	ALA	0	-0.029	-0.011	29.584	0.006	0.006	0.000	0.000	0.000	0.000
139	A	139	PHE	0	-0.044	-0.032	22.615	0.003	0.003	0.000	0.000	0.000	0.000
140	A	140	THR	0	-0.028	-0.006	25.251	0.008	0.008	0.000	0.000	0.000	0.000
141	A	141	THR	0	-0.024	-0.015	27.677	0.009	0.009	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.015	0.020	30.794	0.004	0.004	0.000	0.000	0.000	0.000
143	A	143	TYR	0	-0.131	-0.077	32.353	0.002	0.002	0.000	0.000	0.000	0.000
144	A	144	CYS	0	0.042	0.026	33.262	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	145	HIS	0	-0.031	-0.033	35.140	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	PRO	0	0.012	0.037	36.144	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	ASN	0	-0.010	-0.024	37.902	0.002	0.002	0.000	0.000	0.000	0.000
148	A	148	ASN	0	-0.009	-0.022	36.119	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.913	-0.962	39.490	-0.051	-0.051	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.017	0.017	35.371	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	TYR	0	-0.009	-0.017	33.748	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	SER	0	0.029	0.013	38.824	0.002	0.002	0.000	0.000	0.000	0.000
153	A	153	PHE	0	-0.044	-0.028	36.492	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	PRO	0	0.007	-0.005	41.948	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.968	0.990	38.901	0.028	0.028	0.000	0.000	0.000	0.000
156	A	156	ILE	0	0.001	0.018	37.348	0.003	0.003	0.000	0.000	0.000	0.000
157	A	157	SER	0	-0.035	-0.021	37.002	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	158	VAL	0	0.011	-0.003	31.876	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	159	ASN	0	-0.057	0.013	33.221	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	PRO	0	0.010	-0.016	30.572	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	161	HIS	0	0.039	-0.002	30.896	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	162	ALA	0	0.032	0.027	25.267	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	163	PHE	0	-0.063	-0.014	23.088	0.010	0.010	0.000	0.000	0.000	0.000
164	A	164	THR	0	-0.023	-0.018	19.511	0.015	0.015	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.985	-1.004	22.694	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	166	GLY	0	-0.004	0.009	21.989	0.004	0.004	0.000	0.000	0.000	0.000
167	A	167	GLY	0	-0.019	-0.008	22.890	-0.011	-0.011	0.000	0.000	0.000	0.000
168	A	168	PRO	0	-0.025	-0.005	19.667	0.002	0.002	0.000	0.000	0.000	0.000
169	A	169	ALA	0	0.025	0.009	14.815	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	170	GLN	0	0.035	0.016	16.659	-0.028	-0.028	0.000	0.000	0.000	0.000
171	A	171	PHE	0	-0.054	-0.028	13.507	-0.040	-0.040	0.000	0.000	0.000	0.000
172	A	172	VAL	0	0.035	0.033	15.484	0.020	0.020	0.000	0.000	0.000	0.000
173	A	173	ASN	0	-0.023	-0.022	15.165	-0.058	-0.058	0.000	0.000	0.000	0.000
174	A	174	ALA	0	-0.020	0.004	14.467	0.042	0.042	0.000	0.000	0.000	0.000
175	A	175	THR	0	0.015	-0.001	16.262	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	SER	0	0.064	0.030	19.470	0.014	0.014	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.934	0.970	20.823	0.133	0.133	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.867	-0.936	22.153	-0.129	-0.129	0.000	0.000	0.000	0.000
179	A	179	VAL	0	-0.004	0.005	19.444	0.007	0.007	0.000	0.000	0.000	0.000
180	A	180	VAL	0	0.001	0.005	17.012	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.929	-0.958	19.132	-0.106	-0.106	0.000	0.000	0.000	0.000
182	A	182	TRP	0	-0.031	-0.027	21.150	0.009	0.009	0.000	0.000	0.000	0.000
183	A	183	ALA	0	-0.005	-0.013	17.802	0.009	0.009	0.000	0.000	0.000	0.000
184	A	184	ALA	0	-0.013	-0.021	18.433	0.007	0.007	0.000	0.000	0.000	0.000
185	A	185	LYS	1	0.872	0.938	19.418	0.108	0.108	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.034	-0.010	21.389	0.019	0.019	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.012	0.025	18.110	0.016	0.016	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.043	-0.011	16.870	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	189	PRO	0	-0.017	-0.023	12.039	-0.024	-0.024	0.000	0.000	0.000	0.000
190	A	190	LEU	0	0.018	0.016	12.142	0.040	0.040	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.014	-0.003	10.311	-0.168	-0.168	0.000	0.000	0.000	0.000
192	A	192	PHE	0	-0.024	-0.033	8.419	0.135	0.135	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.945	0.978	10.784	0.211	0.211	0.000	0.000	0.000	0.000
194	A	194	TRP	0	0.060	0.018	12.270	0.014	0.014	0.000	0.000	0.000	0.000
195	A	195	ASP	-1	-0.854	-0.916	13.105	-0.213	-0.213	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.865	-0.939	14.691	-0.247	-0.247	0.000	0.000	0.000	0.000
197	A	197	SER	0	0.022	0.022	15.125	-0.011	-0.011	0.000	0.000	0.000	0.000
198	A	198	ASN	0	0.027	-0.026	11.822	-0.102	-0.102	0.000	0.000	0.000	0.000
199	A	199	ALA	0	-0.055	-0.026	14.113	-0.027	-0.027	0.000	0.000	0.000	0.000
200	A	200	GLN	0	-0.036	-0.016	17.027	0.008	0.008	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.932	0.960	10.175	0.378	0.378	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.986	1.000	13.331	0.126	0.126	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.924	-0.963	14.205	-0.142	-0.142	0.000	0.000	0.000	0.000
204	A	204	TYR	0	0.001	-0.001	14.778	0.023	0.023	0.000	0.000	0.000	0.000
205	A	205	ALA	0	0.008	0.003	11.999	0.006	0.006	0.000	0.000	0.000	0.000
206	A	206	GLY	0	-0.031	-0.010	13.776	0.025	0.025	0.000	0.000	0.000	0.000
207	A	207	LEU	0	0.023	0.005	16.819	0.022	0.022	0.000	0.000	0.000	0.000
208	A	208	TYR	0	0.017	0.005	14.812	0.021	0.021	0.000	0.000	0.000	0.000
209	A	209	HIS	0	0.050	0.018	15.377	0.014	0.014	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.946	-0.965	17.266	-0.070	-0.070	0.000	0.000	0.000	0.000
211	A	211	VAL	0	-0.034	-0.005	20.806	0.022	0.022	0.000	0.000	0.000	0.000
212	A	212	ALA	0	0.030	0.011	18.392	0.016	0.016	0.000	0.000	0.000	0.000
213	A	213	GLN	0	-0.060	-0.037	20.287	0.027	0.027	0.000	0.000	0.000	0.000
214	A	214	ALA	0	-0.070	-0.034	21.628	0.015	0.015	0.000	0.000	0.000	0.000
215	A	215	HIS	0	-0.093	-0.053	24.178	0.010	0.010	0.000	0.000	0.000	0.000
216	A	216	GLY	0	-0.027	0.006	24.129	0.005	0.005	0.000	0.000	0.000	0.000
217	A	217	VAL	0	-0.014	-0.005	19.354	0.011	0.011	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.865	-0.935	17.721	0.118	0.118	0.000	0.000	0.000	0.000
219	A	219	VAL	0	-0.005	0.000	14.618	0.005	0.005	0.000	0.000	0.000	0.000
220	A	220	SER	0	-0.060	-0.026	13.256	-0.010	-0.010	0.000	0.000	0.000	0.000
221	A	221	GLN	0	-0.047	-0.031	11.450	0.149	0.149	0.000	0.000	0.000	0.000
222	A	222	VAL	0	-0.010	0.010	11.386	0.014	0.014	0.000	0.000	0.000	0.000
223	A	223	ARG	1	0.852	0.915	2.750	-3.425	-2.795	0.118	-0.283	-0.465	0.001
224	A	224	HIS	0	0.060	0.047	8.013	-0.128	-0.128	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.887	0.950	6.299	0.357	0.357	0.000	0.000	0.000	0.000
226	A	226	LEU	0	0.040	0.033	5.160	0.318	0.318	0.000	0.000	0.000	0.000
227	A	227	THR	0	-0.040	-0.010	6.852	-0.032	-0.032	0.000	0.000	0.000	0.000
228	A	228	LEU	0	0.006	-0.013	7.533	0.069	0.069	0.000	0.000	0.000	0.000
229	A	229	LEU	0	-0.007	0.006	10.418	0.004	0.004	0.000	0.000	0.000	0.000
230	A	230	VAL	0	-0.028	-0.023	10.865	0.056	0.056	0.000	0.000	0.000	0.000
231	A	231	ASN	0	-0.063	-0.046	13.795	-0.015	-0.015	0.000	0.000	0.000	0.000
232	A	232	GLN	0	0.045	0.010	12.836	-0.024	-0.024	0.000	0.000	0.000	0.000
233	A	233	ASN	0	0.048	0.028	17.712	-0.010	-0.010	0.000	0.000	0.000	0.000
234	A	234	VAL	0	-0.017	-0.014	21.114	0.013	0.013	0.000	0.000	0.000	0.000
235	A	235	ASP	-1	-0.872	-0.937	23.015	0.018	0.018	0.000	0.000	0.000	0.000
236	A	236	GLY	0	0.020	-0.007	21.600	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	237	GLU	-1	-0.921	-0.964	22.422	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	238	ALA	0	-0.026	-0.010	25.293	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	239	ALA	0	-0.022	-0.003	20.221	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	240	ARG	1	0.909	0.941	19.655	-0.032	-0.032	0.000	0.000	0.000	0.000
241	A	241	ALA	0	-0.022	0.002	22.577	-0.010	-0.010	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.855	-0.948	23.329	-0.046	-0.046	0.000	0.000	0.000	0.000
243	A	243	ALA	0	-0.006	-0.010	20.055	-0.010	-0.010	0.000	0.000	0.000	0.000
244	A	244	ARG	1	0.901	0.939	21.984	0.035	0.035	0.000	0.000	0.000	0.000
245	A	245	VAL	0	-0.010	-0.014	24.469	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	246	TYR	0	-0.067	-0.020	19.919	0.002	0.002	0.000	0.000	0.000	0.000
247	A	247	LEU	0	0.013	-0.009	19.295	-0.008	-0.008	0.000	0.000	0.000	0.000
248	A	248	GLU	-1	-0.954	-0.958	23.396	-0.064	-0.064	0.000	0.000	0.000	0.000
249	A	249	GLU	-1	-0.946	-0.980	27.023	-0.083	-0.083	0.000	0.000	0.000	0.000
250	A	250	PHE	0	0.045	0.026	20.503	0.001	0.001	0.000	0.000	0.000	0.000
251	A	251	VAL	0	0.002	-0.004	23.089	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	252	ARG	1	0.936	0.958	25.360	0.073	0.073	0.000	0.000	0.000	0.000
253	A	253	GLU	-1	-0.894	-0.925	27.470	-0.117	-0.117	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.013	-0.014	24.230	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	255	TYR	0	-0.089	-0.045	19.906	0.001	0.001	0.000	0.000	0.000	0.000
256	A	256	SER	0	0.013	0.008	26.365	0.007	0.007	0.000	0.000	0.000	0.000
257	A	257	ASN	0	-0.088	-0.045	29.618	0.003	0.003	0.000	0.000	0.000	0.000
258	A	258	THR	0	-0.010	0.010	25.104	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	259	ASP	-1	-0.857	-0.953	28.442	-0.053	-0.053	0.000	0.000	0.000	0.000
260	A	260	PHE	0	-0.044	-0.015	27.739	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.822	-0.926	26.862	-0.051	-0.051	0.000	0.000	0.000	0.000
262	A	262	GLN	0	-0.055	-0.010	22.755	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	263	LYS	1	0.935	0.984	19.553	0.157	0.157	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.014	0.007	21.801	-0.007	-0.007	0.000	0.000	0.000	0.000
265	A	265	GLY	0	0.017	0.003	22.071	0.002	0.002	0.000	0.000	0.000	0.000
266	A	266	GLU	-1	-0.890	-0.950	18.513	-0.122	-0.122	0.000	0.000	0.000	0.000
267	A	267	LEU	0	-0.022	-0.011	17.374	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.003	-0.010	16.872	0.002	0.002	0.000	0.000	0.000	0.000
269	A	269	SER	0	-0.077	-0.021	17.999	0.017	0.017	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.842	-0.920	14.130	-0.128	-0.128	0.000	0.000	0.000	0.000
271	A	271	ASN	0	-0.039	-0.018	12.426	-0.043	-0.043	0.000	0.000	0.000	0.000
272	A	272	ALA	0	-0.011	0.022	10.614	0.038	0.038	0.000	0.000	0.000	0.000
273	A	273	ILE	0	-0.012	-0.026	12.673	0.002	0.002	0.000	0.000	0.000	0.000
274	A	274	GLY	0	0.006	0.000	16.466	0.005	0.005	0.000	0.000	0.000	0.000
275	A	275	THR	0	0.014	0.005	18.822	0.001	0.001	0.000	0.000	0.000	0.000
276	A	276	TYR	0	-0.020	-0.006	12.525	0.043	0.043	0.000	0.000	0.000	0.000
277	A	277	GLU	-1	-0.887	-0.964	14.453	0.203	0.203	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.829	-0.896	14.794	0.099	0.099	0.000	0.000	0.000	0.000
279	A	279	SER	0	-0.037	-0.001	13.207	0.040	0.040	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.003	-0.029	9.324	0.072	0.072	0.000	0.000	0.000	0.000
281	A	281	GLN	0	-0.044	-0.018	10.012	0.171	0.171	0.000	0.000	0.000	0.000
282	A	282	ALA	0	0.055	0.012	10.659	0.013	0.013	0.000	0.000	0.000	0.000
283	A	283	ALA	0	0.019	0.023	7.084	-0.083	-0.083	0.000	0.000	0.000	0.000
284	A	284	ARG	1	0.935	0.962	6.144	-0.896	-0.896	0.000	0.000	0.000	0.000
285	A	285	VAL	0	0.018	0.015	7.103	-0.246	-0.246	0.000	0.000	0.000	0.000
286	A	286	ALA	0	0.024	0.018	7.819	-0.107	-0.107	0.000	0.000	0.000	0.000
287	A	287	ILE	0	-0.015	-0.020	2.002	0.030	-1.205	4.440	-0.682	-2.522	-0.004
288	A	288	GLU	-1	-0.986	-0.988	5.378	-0.242	-0.217	-0.001	0.000	-0.024	0.000
289	A	289	CYS	0	-0.098	-0.044	7.646	0.056	0.056	0.000	0.000	0.000	0.000
290	A	290	CYS	0	-0.068	-0.037	7.597	-0.042	-0.042	0.000	0.000	0.000	0.000
291	A	291	GLY	0	0.014	0.026	6.515	0.078	0.078	0.000	0.000	0.000	0.000
292	A	292	ALA	0	-0.040	-0.007	4.033	0.064	0.181	0.000	-0.018	-0.099	0.000
293	A	293	ALA	0	-0.007	-0.013	2.880	-2.409	-0.958	0.247	-0.674	-1.024	-0.004
294	A	294	ASP	-1	-0.841	-0.924	2.215	-9.244	-7.355	6.610	-3.901	-4.598	-0.053
295	A	295	LEU	0	0.008	-0.005	2.958	-0.194	1.137	0.238	-0.174	-1.395	-0.001
296	A	296	LEU	0	-0.031	0.001	4.610	0.072	0.141	-0.001	-0.012	-0.056	0.000
297	A	297	MET	0	-0.014	-0.015	6.391	0.290	0.290	0.000	0.000	0.000	0.000
298	A	298	SER	0	0.043	0.040	10.369	-0.031	-0.031	0.000	0.000	0.000	0.000
299	A	299	PHE	0	0.054	-0.002	10.652	0.038	0.038	0.000	0.000	0.000	0.000
300	A	300	GLU	-1	-0.740	-0.878	15.983	-0.184	-0.184	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.023	0.008	18.542	0.016	0.016	0.000	0.000	0.000	0.000
302	A	302	MET	0	-0.046	0.011	16.811	0.016	0.016	0.000	0.000	0.000	0.000
303	A	303	GLU	-1	-0.918	-0.971	21.736	-0.069	-0.069	0.000	0.000	0.000	0.000
304	A	304	ASP	-1	-0.864	-0.933	24.929	-0.042	-0.042	0.000	0.000	0.000	0.000
305	A	305	LYS	1	0.890	0.935	22.410	0.100	0.100	0.000	0.000	0.000	0.000
306	A	306	ALA	0	-0.030	-0.002	22.712	-0.006	-0.006	0.000	0.000	0.000	0.000
307	A	307	GLN	0	0.007	0.004	21.133	-0.005	-0.005	0.000	0.000	0.000	0.000
308	A	308	GLN	0	-0.009	-0.006	18.253	-0.008	-0.008	0.000	0.000	0.000	0.000
309	A	309	ARG	1	0.958	0.981	17.729	0.077	0.077	0.000	0.000	0.000	0.000
310	A	310	ALA	0	-0.018	0.004	18.039	-0.006	-0.006	0.000	0.000	0.000	0.000
311	A	311	VAL	0	0.013	-0.005	14.502	0.006	0.006	0.000	0.000	0.000	0.000
312	A	312	ILE	0	-0.001	0.005	13.525	0.017	0.017	0.000	0.000	0.000	0.000
313	A	313	ASP	-1	-0.813	-0.905	13.192	-0.142	-0.142	0.000	0.000	0.000	0.000
314	A	314	VAL	0	-0.072	-0.021	13.158	-0.008	-0.008	0.000	0.000	0.000	0.000
315	A	315	VAL	0	-0.002	0.008	8.114	0.020	0.020	0.000	0.000	0.000	0.000
316	A	316	ASN	0	0.098	0.035	9.466	-0.157	-0.157	0.000	0.000	0.000	0.000
317	A	317	ALA	0	-0.022	-0.007	11.128	-0.058	-0.058	0.000	0.000	0.000	0.000
318	A	318	ASN	0	-0.058	-0.045	8.674	-0.095	-0.095	0.000	0.000	0.000	0.000
319	A	319	ILE	0	0.006	0.007	6.102	-0.017	-0.017	0.000	0.000	0.000	0.000
320	A	320	VAL	0	-0.027	-0.012	7.689	-0.138	-0.138	0.000	0.000	0.000	0.000
321	A	321	LYS	1	0.879	0.941	10.566	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	322	TYR	0	-0.047	-0.040	7.586	0.053	0.053	0.000	0.000	0.000	0.000
323	A	323	HIS	0	0.001	0.026	3.104	-3.889	-1.898	0.417	-0.985	-1.423	-0.009
324	A	324	SER	0	-0.031	0.002	5.491	-0.151	-0.151	0.000	0.000	0.000	0.000

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