FMO DATABASE

FMODB ID: JQJ29

Calculation Name: 3TW8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3TW8

Chain ID: A

ChEMBL ID:

UniProt ID: Q6P3S1

Base Structure: X-ray

Registration Date: 2023-09-24

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	348
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5712183.255099
FMO2-HF: Nuclear repulsion	5571892.414315
FMO2-HF: Total energy	-140290.840784
FMO2-MP2: Total energy	-140695.858188

3D Structure Molmil

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:2:MET)

Summations of interaction energy for fragment #1(A:2: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.
-12.431	-6.923	1.92	-2.307	-5.121	-0.001

Interaction energy analysis for fragmet #1(A:2:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.031 / 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	4	CYS	0	0.013	0.028	3.911	-1.056	0.344	-0.010	-0.623	-0.767	0.001
4	A	5	ARG	1	0.866	0.912	4.996	1.798	1.847	-0.001	-0.009	-0.038	0.000
5	A	6	THR	0	0.027	0.002	7.608	-0.415	-0.415	0.000	0.000	0.000	0.000
6	A	7	LYS	1	0.966	0.990	7.513	-0.141	-0.141	0.000	0.000	0.000	0.000
7	A	8	ALA	0	-0.019	-0.012	7.486	-0.255	-0.255	0.000	0.000	0.000	0.000
8	A	9	ASN	0	-0.042	-0.033	9.305	-0.212	-0.212	0.000	0.000	0.000	0.000
9	A	10	PRO	0	-0.015	0.005	12.431	-0.047	-0.047	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.864	-0.932	14.145	0.317	0.317	0.000	0.000	0.000	0.000
11	A	12	ARG	1	0.871	0.943	17.235	-0.260	-0.260	0.000	0.000	0.000	0.000
12	A	13	THR	0	-0.005	-0.007	18.473	0.045	0.045	0.000	0.000	0.000	0.000
13	A	14	PHE	0	-0.036	0.000	20.157	0.026	0.026	0.000	0.000	0.000	0.000
14	A	15	ASP	-1	-0.882	-0.950	18.508	0.353	0.353	0.000	0.000	0.000	0.000
15	A	16	LEU	0	-0.027	-0.003	21.947	-0.025	-0.025	0.000	0.000	0.000	0.000
16	A	17	VAL	0	-0.020	0.003	24.916	0.017	0.017	0.000	0.000	0.000	0.000
17	A	18	LEU	0	0.033	0.011	27.772	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.942	0.987	30.264	-0.080	-0.080	0.000	0.000	0.000	0.000
19	A	20	VAL	0	0.016	0.002	30.805	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	21	LYS	1	0.951	0.970	34.003	-0.054	-0.054	0.000	0.000	0.000	0.000
21	A	22	CYS	0	0.023	0.026	36.077	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	23	HIS	0	-0.050	-0.022	38.017	0.000	0.000	0.000	0.000	0.000	0.000
23	A	24	ALA	0	-0.005	-0.012	39.531	0.001	0.001	0.000	0.000	0.000	0.000
24	A	25	SER	0	-0.029	0.001	40.979	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.925	-0.973	34.932	0.032	0.032	0.000	0.000	0.000	0.000
26	A	27	ASN	0	-0.094	-0.061	38.329	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	28	GLU	-1	-0.909	-0.942	39.131	0.030	0.030	0.000	0.000	0.000	0.000
28	A	29	ASP	-1	-0.877	-0.938	33.634	0.042	0.042	0.000	0.000	0.000	0.000
29	A	30	PRO	0	-0.072	-0.049	32.507	0.001	0.001	0.000	0.000	0.000	0.000
30	A	31	VAL	0	0.012	0.009	35.147	0.000	0.000	0.000	0.000	0.000	0.000
31	A	32	VAL	0	-0.003	-0.005	31.787	0.006	0.006	0.000	0.000	0.000	0.000
32	A	33	LEU	0	-0.054	-0.031	34.703	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	34	TRP	0	0.021	0.007	32.075	0.001	0.001	0.000	0.000	0.000	0.000
34	A	35	LYS	1	0.925	0.964	29.935	-0.088	-0.088	0.000	0.000	0.000	0.000
35	A	36	PHE	0	0.014	0.039	28.191	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	37	PRO	0	0.052	0.011	26.783	0.013	0.013	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.903	-0.975	29.712	0.083	0.083	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.964	-0.974	30.101	0.104	0.104	0.000	0.000	0.000	0.000
39	A	40	PHE	0	-0.026	-0.022	22.722	0.002	0.002	0.000	0.000	0.000	0.000
40	A	41	GLY	0	0.042	0.008	26.616	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.885	-0.930	21.514	0.116	0.116	0.000	0.000	0.000	0.000
42	A	43	GLN	0	0.025	-0.025	25.019	0.008	0.008	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.894	-0.921	22.213	0.043	0.043	0.000	0.000	0.000	0.000
44	A	45	ILE	0	-0.046	-0.026	19.686	0.008	0.008	0.000	0.000	0.000	0.000
45	A	46	LEU	0	-0.040	-0.021	24.065	0.004	0.004	0.000	0.000	0.000	0.000
46	A	47	GLN	0	-0.001	0.006	27.587	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	48	SER	0	-0.030	-0.013	23.798	0.004	0.004	0.000	0.000	0.000	0.000
48	A	49	VAL	0	0.006	-0.010	23.525	0.003	0.003	0.000	0.000	0.000	0.000
49	A	50	PRO	0	0.039	0.003	25.966	0.004	0.004	0.000	0.000	0.000	0.000
50	A	51	LYS	1	0.951	0.982	27.826	-0.047	-0.047	0.000	0.000	0.000	0.000
51	A	52	PHE	0	0.005	-0.011	22.048	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	53	CYS	0	-0.069	-0.025	26.565	0.012	0.012	0.000	0.000	0.000	0.000
53	A	54	PHE	0	-0.021	-0.017	28.957	0.001	0.001	0.000	0.000	0.000	0.000
54	A	55	PRO	0	-0.033	0.012	27.538	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	56	PHE	0	-0.009	-0.033	29.592	0.000	0.000	0.000	0.000	0.000	0.000
56	A	57	ASP	-1	-0.783	-0.889	32.734	0.030	0.030	0.000	0.000	0.000	0.000
57	A	58	VAL	0	0.019	-0.024	35.322	0.001	0.001	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.835	-0.912	37.684	0.027	0.027	0.000	0.000	0.000	0.000
59	A	60	ARG	1	0.913	0.983	39.687	-0.022	-0.022	0.000	0.000	0.000	0.000
60	A	61	VAL	0	-0.001	0.003	36.534	0.000	0.000	0.000	0.000	0.000	0.000
61	A	62	SER	0	0.024	0.034	38.659	0.005	0.005	0.000	0.000	0.000	0.000
62	A	63	GLN	0	-0.013	-0.042	39.718	0.006	0.006	0.000	0.000	0.000	0.000
63	A	64	ASN	0	-0.011	0.002	39.740	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	65	GLN	0	-0.112	-0.039	35.078	0.009	0.009	0.000	0.000	0.000	0.000
65	A	66	VAL	0	0.042	0.029	37.066	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	67	GLY	0	-0.002	-0.010	36.011	0.004	0.004	0.000	0.000	0.000	0.000
67	A	68	GLN	0	-0.041	-0.021	31.592	0.007	0.007	0.000	0.000	0.000	0.000
68	A	69	HIS	0	-0.011	-0.007	28.146	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	70	PHE	0	-0.015	-0.004	25.623	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	71	THR	0	0.001	0.002	20.212	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	72	PHE	0	0.091	0.070	21.115	0.006	0.006	0.000	0.000	0.000	0.000
72	A	73	VAL	0	-0.004	-0.011	15.169	0.040	0.040	0.000	0.000	0.000	0.000
73	A	74	LEU	0	-0.005	0.021	17.617	-0.043	-0.043	0.000	0.000	0.000	0.000
74	A	75	THR	0	-0.025	-0.009	11.726	0.086	0.086	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.759	-0.869	10.921	0.637	0.637	0.000	0.000	0.000	0.000
76	A	77	ILE	0	0.063	0.015	11.757	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.947	-0.958	7.327	0.595	0.595	0.000	0.000	0.000	0.000
78	A	79	SER	0	-0.134	-0.073	6.834	0.216	0.216	0.000	0.000	0.000	0.000
79	A	80	LYS	1	0.882	0.934	3.507	-8.221	-7.449	0.018	-0.440	-0.350	0.004
80	A	81	GLN	0	-0.026	-0.021	9.621	-0.364	-0.364	0.000	0.000	0.000	0.000
81	A	82	ARG	1	0.956	0.991	12.730	-0.265	-0.265	0.000	0.000	0.000	0.000
82	A	83	PHE	0	-0.014	-0.030	13.761	-0.056	-0.056	0.000	0.000	0.000	0.000
83	A	84	GLY	0	0.074	0.033	18.206	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	85	PHE	0	-0.050	-0.026	18.982	-0.021	-0.021	0.000	0.000	0.000	0.000
85	A	86	CYS	0	0.016	0.008	23.971	-0.015	-0.015	0.000	0.000	0.000	0.000
86	A	87	ARG	1	0.909	0.966	27.465	-0.115	-0.115	0.000	0.000	0.000	0.000
87	A	88	LEU	0	0.005	0.000	30.925	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	89	THR	0	-0.066	-0.044	33.234	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	90	SER	0	0.042	0.002	36.963	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	91	GLY	0	-0.003	0.005	39.391	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	92	GLY	0	-0.011	-0.008	36.503	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	93	THR	0	0.063	0.027	37.094	0.000	0.000	0.000	0.000	0.000	0.000
93	A	94	ILE	0	-0.028	-0.008	36.294	0.000	0.000	0.000	0.000	0.000	0.000
94	A	95	CYS	0	-0.034	-0.016	30.469	0.006	0.006	0.000	0.000	0.000	0.000
95	A	96	LEU	0	-0.023	0.006	31.182	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	97	CYS	0	0.005	-0.002	25.554	0.013	0.013	0.000	0.000	0.000	0.000
97	A	98	ILE	0	0.010	0.014	23.139	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	99	LEU	0	-0.024	-0.009	19.787	0.018	0.018	0.000	0.000	0.000	0.000
99	A	100	SER	0	0.005	-0.044	18.970	0.016	0.016	0.000	0.000	0.000	0.000
100	A	101	TYR	0	0.012	-0.005	12.613	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	102	LEU	0	-0.017	0.006	14.071	0.121	0.121	0.000	0.000	0.000	0.000
102	A	103	PRO	0	-0.001	0.015	14.058	-0.066	-0.066	0.000	0.000	0.000	0.000
103	A	104	TRP	0	-0.021	-0.026	16.787	-0.041	-0.041	0.000	0.000	0.000	0.000
104	A	105	PHE	0	0.073	0.032	17.894	-0.035	-0.035	0.000	0.000	0.000	0.000
105	A	106	GLU	-1	-0.891	-0.947	22.385	0.253	0.253	0.000	0.000	0.000	0.000
106	A	107	VAL	0	0.017	0.002	23.580	-0.023	-0.023	0.000	0.000	0.000	0.000
107	A	108	TYR	0	0.046	0.012	20.469	-0.039	-0.039	0.000	0.000	0.000	0.000
108	A	109	TYR	0	-0.001	-0.012	24.401	-0.021	-0.021	0.000	0.000	0.000	0.000
109	A	110	LYS	1	0.915	0.959	27.839	-0.192	-0.192	0.000	0.000	0.000	0.000
110	A	111	LEU	0	0.036	0.019	26.904	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	112	LEU	0	0.022	0.010	26.757	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	113	ASN	0	-0.037	-0.023	30.540	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	114	THR	0	0.000	0.011	33.009	-0.010	-0.010	0.000	0.000	0.000	0.000
114	A	115	LEU	0	0.024	0.012	29.985	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	116	ALA	0	-0.048	-0.031	34.214	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	117	ASP	-1	-0.896	-0.959	36.336	0.090	0.090	0.000	0.000	0.000	0.000
117	A	118	TYR	0	0.002	0.001	37.032	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	119	LEU	0	-0.008	-0.003	35.802	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	120	ALA	0	-0.044	-0.017	39.582	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	121	LYS	1	0.848	0.939	42.157	-0.091	-0.091	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.947	-0.970	43.060	0.063	0.063	0.000	0.000	0.000	0.000
122	A	123	LEU	0	-0.037	-0.010	40.977	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.925	-0.962	39.452	0.088	0.088	0.000	0.000	0.000	0.000
124	A	125	ASN	0	-0.021	-0.023	38.783	0.006	0.006	0.000	0.000	0.000	0.000
125	A	126	ASP	-1	-0.787	-0.885	38.237	0.101	0.101	0.000	0.000	0.000	0.000
126	A	127	LEU	0	-0.028	0.002	34.584	0.010	0.010	0.000	0.000	0.000	0.000
127	A	128	ASN	0	0.033	-0.005	34.202	0.015	0.015	0.000	0.000	0.000	0.000
128	A	129	GLU	-1	-1.004	-1.003	33.801	0.110	0.110	0.000	0.000	0.000	0.000
129	A	130	THR	0	-0.017	-0.012	31.366	0.010	0.010	0.000	0.000	0.000	0.000
130	A	131	LEU	0	-0.027	-0.020	29.195	0.015	0.015	0.000	0.000	0.000	0.000
131	A	132	ARG	1	0.981	0.981	28.989	-0.099	-0.099	0.000	0.000	0.000	0.000
132	A	133	SER	0	-0.076	-0.018	29.315	0.013	0.013	0.000	0.000	0.000	0.000
133	A	134	LEU	0	0.041	0.017	24.358	0.011	0.011	0.000	0.000	0.000	0.000
134	A	135	TYR	0	-0.027	0.001	23.848	0.026	0.026	0.000	0.000	0.000	0.000
135	A	136	ASN	0	-0.027	-0.035	24.506	0.020	0.020	0.000	0.000	0.000	0.000
136	A	137	HIS	0	-0.049	0.000	23.983	-0.017	-0.017	0.000	0.000	0.000	0.000
137	A	138	PRO	0	0.023	0.014	22.145	0.020	0.020	0.000	0.000	0.000	0.000
138	A	139	VAL	0	0.030	0.010	16.860	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	140	PRO	0	-0.023	0.014	19.770	0.006	0.006	0.000	0.000	0.000	0.000
140	A	141	LYS	1	0.970	0.955	14.552	-0.528	-0.528	0.000	0.000	0.000	0.000
141	A	142	ALA	0	-0.008	0.012	18.873	0.013	0.013	0.000	0.000	0.000	0.000
142	A	143	ASN	0	-0.029	-0.025	21.953	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	144	THR	0	0.021	0.025	24.476	-0.018	-0.018	0.000	0.000	0.000	0.000
144	A	161	GLY	0	0.002	-0.017	17.463	0.005	0.005	0.000	0.000	0.000	0.000
145	A	162	LEU	0	-0.040	-0.016	18.201	0.018	0.018	0.000	0.000	0.000	0.000
146	A	163	PRO	0	0.045	0.027	18.637	-0.012	-0.012	0.000	0.000	0.000	0.000
147	A	164	THR	0	-0.068	-0.049	21.597	-0.011	-0.011	0.000	0.000	0.000	0.000
148	A	165	ILE	0	-0.029	0.029	25.430	0.004	0.004	0.000	0.000	0.000	0.000
149	A	166	PRO	0	0.009	-0.022	28.390	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	167	GLU	-1	-0.851	-0.912	26.484	0.179	0.179	0.000	0.000	0.000	0.000
151	A	168	SER	0	-0.061	-0.026	22.622	0.012	0.012	0.000	0.000	0.000	0.000
152	A	169	ARG	1	0.995	0.968	24.597	-0.195	-0.195	0.000	0.000	0.000	0.000
153	A	170	ASN	0	-0.012	-0.005	20.469	-0.037	-0.037	0.000	0.000	0.000	0.000
154	A	171	LEU	0	0.047	0.022	22.733	-0.015	-0.015	0.000	0.000	0.000	0.000
155	A	172	THR	0	-0.006	-0.024	24.290	-0.020	-0.020	0.000	0.000	0.000	0.000
156	A	173	GLU	-1	-0.823	-0.885	27.398	0.105	0.105	0.000	0.000	0.000	0.000
157	A	174	TYR	0	-0.004	-0.012	23.799	-0.010	-0.010	0.000	0.000	0.000	0.000
158	A	175	PHE	0	-0.028	-0.033	26.967	-0.013	-0.013	0.000	0.000	0.000	0.000
159	A	176	VAL	0	-0.058	-0.017	28.994	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	177	ALA	0	-0.005	0.015	30.167	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	178	VAL	0	-0.006	-0.003	27.873	-0.010	-0.010	0.000	0.000	0.000	0.000
162	A	179	ASP	-1	-0.873	-0.922	30.735	0.059	0.059	0.000	0.000	0.000	0.000
163	A	180	VAL	0	0.000	-0.033	30.170	0.000	0.000	0.000	0.000	0.000	0.000
164	A	181	ASN	0	0.028	0.008	29.459	0.001	0.001	0.000	0.000	0.000	0.000
165	A	182	ASN	0	0.048	0.008	29.174	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	183	MET	0	-0.045	-0.001	25.525	0.000	0.000	0.000	0.000	0.000	0.000
167	A	184	LEU	0	-0.035	-0.024	24.743	0.001	0.001	0.000	0.000	0.000	0.000
168	A	185	GLN	0	0.016	0.009	25.065	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	186	LEU	0	0.016	0.010	22.652	-0.010	-0.010	0.000	0.000	0.000	0.000
170	A	187	TYR	0	-0.008	-0.034	18.706	-0.010	-0.010	0.000	0.000	0.000	0.000
171	A	188	ALA	0	0.026	0.013	20.086	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	189	SER	0	0.018	0.021	21.131	-0.018	-0.018	0.000	0.000	0.000	0.000
173	A	190	MET	0	-0.051	-0.016	16.747	-0.012	-0.012	0.000	0.000	0.000	0.000
174	A	191	LEU	0	-0.034	-0.020	15.924	-0.030	-0.030	0.000	0.000	0.000	0.000
175	A	192	HIS	0	-0.018	-0.015	17.675	-0.012	-0.012	0.000	0.000	0.000	0.000
176	A	193	GLU	-1	-0.838	-0.917	11.914	-0.352	-0.352	0.000	0.000	0.000	0.000
177	A	194	ARG	1	0.828	0.906	16.809	0.060	0.060	0.000	0.000	0.000	0.000
178	A	195	ARG	1	0.855	0.934	19.021	0.116	0.116	0.000	0.000	0.000	0.000
179	A	196	ILE	0	-0.016	-0.006	19.481	0.010	0.010	0.000	0.000	0.000	0.000
180	A	197	VAL	0	0.022	0.010	22.361	0.009	0.009	0.000	0.000	0.000	0.000
181	A	198	ILE	0	-0.031	-0.007	23.000	0.000	0.000	0.000	0.000	0.000	0.000
182	A	199	ILE	0	0.050	0.010	26.236	0.003	0.003	0.000	0.000	0.000	0.000
183	A	200	SER	0	-0.020	-0.009	29.432	0.004	0.004	0.000	0.000	0.000	0.000
184	A	201	SER	0	-0.026	-0.066	31.378	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	202	LYS	1	0.902	0.970	32.272	-0.094	-0.094	0.000	0.000	0.000	0.000
186	A	203	LEU	0	0.079	0.038	28.356	0.003	0.003	0.000	0.000	0.000	0.000
187	A	204	SER	0	-0.004	-0.008	27.427	0.009	0.009	0.000	0.000	0.000	0.000
188	A	205	THR	0	-0.024	-0.049	27.279	0.009	0.009	0.000	0.000	0.000	0.000
189	A	206	LEU	0	-0.030	0.013	25.602	0.008	0.008	0.000	0.000	0.000	0.000
190	A	207	THR	0	-0.009	-0.007	22.717	0.011	0.011	0.000	0.000	0.000	0.000
191	A	208	ALA	0	0.027	0.021	22.331	0.022	0.022	0.000	0.000	0.000	0.000
192	A	209	CYS	0	-0.038	-0.014	23.080	0.012	0.012	0.000	0.000	0.000	0.000
193	A	210	ILE	0	0.019	0.062	19.023	0.002	0.002	0.000	0.000	0.000	0.000
194	A	211	HIS	0	-0.023	-0.020	17.740	0.042	0.042	0.000	0.000	0.000	0.000
195	A	212	GLY	0	-0.049	-0.035	18.411	0.027	0.027	0.000	0.000	0.000	0.000
196	A	213	SER	0	-0.037	-0.055	20.232	0.001	0.001	0.000	0.000	0.000	0.000
197	A	214	ALA	0	0.026	0.009	15.080	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	215	ALA	0	-0.014	-0.006	15.554	0.017	0.017	0.000	0.000	0.000	0.000
199	A	216	LEU	0	-0.062	-0.032	16.616	0.016	0.016	0.000	0.000	0.000	0.000
200	A	217	LEU	0	0.001	0.007	13.361	-0.025	-0.025	0.000	0.000	0.000	0.000
201	A	218	TYR	0	-0.005	0.042	12.309	-0.024	-0.024	0.000	0.000	0.000	0.000
202	A	219	PRO	0	-0.071	-0.053	11.187	-0.041	-0.041	0.000	0.000	0.000	0.000
203	A	220	MET	0	-0.028	-0.006	9.665	0.043	0.043	0.000	0.000	0.000	0.000
204	A	221	TYR	0	0.006	-0.006	7.957	0.201	0.201	0.000	0.000	0.000	0.000
205	A	222	TRP	0	0.018	0.008	9.649	-0.181	-0.181	0.000	0.000	0.000	0.000
206	A	223	GLN	0	-0.012	-0.019	6.187	-0.083	-0.083	0.000	0.000	0.000	0.000
207	A	224	HIS	0	0.054	0.047	9.417	-0.050	-0.050	0.000	0.000	0.000	0.000
208	A	225	ILE	0	0.032	0.019	12.291	0.102	0.102	0.000	0.000	0.000	0.000
209	A	226	TYR	0	-0.007	-0.004	13.752	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	227	ILE	0	0.005	0.006	15.602	0.039	0.039	0.000	0.000	0.000	0.000
211	A	228	PRO	0	-0.022	-0.010	17.816	-0.026	-0.026	0.000	0.000	0.000	0.000
212	A	229	VAL	0	0.012	-0.008	20.915	-0.011	-0.011	0.000	0.000	0.000	0.000
213	A	230	LEU	0	-0.026	0.002	22.547	0.010	0.010	0.000	0.000	0.000	0.000
214	A	231	PRO	0	-0.026	-0.005	24.285	-0.007	-0.007	0.000	0.000	0.000	0.000
215	A	232	PRO	0	0.085	0.038	27.477	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	233	HIS	0	-0.005	-0.002	26.244	-0.008	-0.008	0.000	0.000	0.000	0.000
217	A	234	LEU	0	-0.005	0.003	22.877	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	235	LEU	0	0.029	-0.006	25.635	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	236	ASP	-1	-0.855	-0.935	27.252	-0.031	-0.031	0.000	0.000	0.000	0.000
220	A	237	TYR	0	-0.030	-0.011	21.097	-0.015	-0.015	0.000	0.000	0.000	0.000
221	A	238	CYS	0	-0.042	-0.012	22.817	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	239	CYS	0	-0.031	-0.010	25.008	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	240	ALA	0	-0.027	0.004	20.280	-0.013	-0.013	0.000	0.000	0.000	0.000
224	A	241	PRO	0	0.094	0.036	21.205	0.002	0.002	0.000	0.000	0.000	0.000
225	A	242	MET	0	-0.047	-0.003	16.372	-0.012	-0.012	0.000	0.000	0.000	0.000
226	A	243	PRO	0	0.038	0.012	15.135	0.032	0.032	0.000	0.000	0.000	0.000
227	A	244	TYR	0	-0.031	-0.048	16.642	0.001	0.001	0.000	0.000	0.000	0.000
228	A	245	LEU	0	-0.007	0.015	16.972	0.008	0.008	0.000	0.000	0.000	0.000
229	A	246	ILE	0	0.024	0.005	18.731	0.026	0.026	0.000	0.000	0.000	0.000
230	A	247	GLY	0	0.022	0.019	21.476	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	248	ILE	0	-0.007	-0.006	24.281	0.000	0.000	0.000	0.000	0.000	0.000
232	A	249	HIS	0	0.118	0.080	27.651	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	250	SER	0	-0.007	-0.042	30.682	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	251	SER	0	-0.021	-0.043	33.712	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	252	LEU	0	-0.014	-0.019	30.260	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	253	ILE	0	0.003	0.002	31.483	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	254	GLU	-1	-0.930	-0.964	33.215	0.010	0.010	0.000	0.000	0.000	0.000
238	A	255	ARG	1	0.869	0.940	33.587	-0.024	-0.024	0.000	0.000	0.000	0.000
239	A	256	VAL	0	-0.008	-0.005	29.048	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	257	LYS	1	0.918	0.944	31.802	-0.008	-0.008	0.000	0.000	0.000	0.000
241	A	258	ASN	0	-0.035	0.005	33.801	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	259	LYS	1	0.844	0.941	30.300	0.009	0.009	0.000	0.000	0.000	0.000
243	A	260	SER	0	0.017	0.004	32.037	0.002	0.002	0.000	0.000	0.000	0.000
244	A	261	LEU	0	-0.069	-0.031	27.737	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	262	GLU	-1	-0.900	-0.949	24.766	-0.113	-0.113	0.000	0.000	0.000	0.000
246	A	263	ASP	-1	-0.912	-0.947	26.287	-0.062	-0.062	0.000	0.000	0.000	0.000
247	A	264	VAL	0	-0.023	-0.037	24.625	-0.008	-0.008	0.000	0.000	0.000	0.000
248	A	265	VAL	0	-0.079	-0.018	24.322	0.006	0.006	0.000	0.000	0.000	0.000
249	A	266	MET	0	-0.017	-0.006	25.683	0.006	0.006	0.000	0.000	0.000	0.000
250	A	267	LEU	0	0.004	0.003	27.243	0.000	0.000	0.000	0.000	0.000	0.000
251	A	268	ASN	0	0.015	0.009	29.227	0.010	0.010	0.000	0.000	0.000	0.000
252	A	269	VAL	0	0.043	-0.012	28.652	0.000	0.000	0.000	0.000	0.000	0.000
253	A	270	ASP	-1	-0.792	-0.819	31.892	0.059	0.059	0.000	0.000	0.000	0.000
254	A	271	THR	0	-0.056	-0.020	35.139	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	272	ASN	0	0.006	0.014	32.709	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	273	THR	0	0.026	0.017	34.164	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	274	LEU	0	-0.011	-0.013	27.446	0.002	0.002	0.000	0.000	0.000	0.000
258	A	275	GLU	-1	-0.923	-0.966	30.748	0.001	0.001	0.000	0.000	0.000	0.000
259	A	276	SER	0	0.043	0.000	27.245	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	277	PRO	0	0.015	0.035	27.978	0.004	0.004	0.000	0.000	0.000	0.000
261	A	278	PHE	0	0.016	0.000	25.229	-0.006	-0.006	0.000	0.000	0.000	0.000
262	A	279	SER	0	-0.030	-0.025	28.251	0.010	0.010	0.000	0.000	0.000	0.000
263	A	280	ASP	-1	-0.764	-0.867	23.560	-0.045	-0.045	0.000	0.000	0.000	0.000
264	A	281	LEU	0	-0.026	-0.024	25.405	0.003	0.003	0.000	0.000	0.000	0.000
265	A	282	ASN	0	-0.035	-0.018	26.884	0.009	0.009	0.000	0.000	0.000	0.000
266	A	283	ASN	0	-0.029	-0.010	24.493	0.003	0.003	0.000	0.000	0.000	0.000
267	A	284	LEU	0	-0.035	-0.002	21.695	0.000	0.000	0.000	0.000	0.000	0.000
268	A	285	PRO	0	0.036	0.015	24.375	0.000	0.000	0.000	0.000	0.000	0.000
269	A	286	SER	0	0.024	0.001	27.460	0.009	0.009	0.000	0.000	0.000	0.000
270	A	287	ASP	-1	-0.853	-0.918	28.728	0.041	0.041	0.000	0.000	0.000	0.000
271	A	288	VAL	0	0.004	-0.004	23.801	0.008	0.008	0.000	0.000	0.000	0.000
272	A	289	VAL	0	0.025	0.029	26.460	0.010	0.010	0.000	0.000	0.000	0.000
273	A	290	SER	0	-0.032	-0.023	28.228	0.007	0.007	0.000	0.000	0.000	0.000
274	A	291	ALA	0	0.005	0.008	28.790	0.004	0.004	0.000	0.000	0.000	0.000
275	A	292	LEU	0	-0.025	-0.009	24.208	0.006	0.006	0.000	0.000	0.000	0.000
276	A	293	LYS	1	0.881	0.921	28.048	-0.039	-0.039	0.000	0.000	0.000	0.000
277	A	294	ASN	0	-0.035	-0.028	30.830	0.001	0.001	0.000	0.000	0.000	0.000
278	A	295	LYS	1	0.878	0.966	27.556	-0.120	-0.120	0.000	0.000	0.000	0.000
279	A	296	LEU	0	0.018	0.023	26.893	0.004	0.004	0.000	0.000	0.000	0.000
280	A	297	LYS	1	0.992	0.996	30.989	-0.053	-0.053	0.000	0.000	0.000	0.000
281	A	298	LYS	1	0.872	0.966	34.010	-0.084	-0.084	0.000	0.000	0.000	0.000
282	A	299	GLN	0	0.079	0.012	34.790	0.009	0.009	0.000	0.000	0.000	0.000
283	A	300	SER	0	0.028	-0.001	34.609	0.001	0.001	0.000	0.000	0.000	0.000
284	A	301	THR	0	-0.108	-0.053	29.628	0.008	0.008	0.000	0.000	0.000	0.000
285	A	302	ALA	0	0.015	0.006	30.323	0.010	0.010	0.000	0.000	0.000	0.000
286	A	303	THR	0	-0.025	0.011	31.562	0.000	0.000	0.000	0.000	0.000	0.000
287	A	304	GLY	0	0.040	0.014	28.868	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	305	ASP	-1	-0.776	-0.869	24.260	0.194	0.194	0.000	0.000	0.000	0.000
289	A	306	GLY	0	-0.011	-0.012	25.421	0.003	0.003	0.000	0.000	0.000	0.000
290	A	307	VAL	0	0.071	0.021	24.997	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	308	ALA	0	0.073	0.040	21.056	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	309	ARG	1	0.821	0.913	21.856	-0.190	-0.190	0.000	0.000	0.000	0.000
293	A	310	ALA	0	-0.055	-0.064	23.578	-0.006	-0.006	0.000	0.000	0.000	0.000
294	A	311	PHE	0	0.054	0.027	20.612	-0.010	-0.010	0.000	0.000	0.000	0.000
295	A	312	LEU	0	0.004	0.021	17.390	-0.006	-0.006	0.000	0.000	0.000	0.000
296	A	313	ARG	1	0.904	0.945	20.128	-0.136	-0.136	0.000	0.000	0.000	0.000
297	A	314	ALA	0	0.015	0.015	21.983	-0.010	-0.010	0.000	0.000	0.000	0.000
298	A	315	GLN	0	0.082	0.054	15.034	-0.039	-0.039	0.000	0.000	0.000	0.000
299	A	316	ALA	0	-0.049	-0.023	18.218	-0.007	-0.007	0.000	0.000	0.000	0.000
300	A	317	ALA	0	-0.033	-0.019	19.740	-0.009	-0.009	0.000	0.000	0.000	0.000
301	A	318	LEU	0	-0.030	-0.003	19.222	-0.011	-0.011	0.000	0.000	0.000	0.000
302	A	319	PHE	0	0.055	0.019	14.870	-0.014	-0.014	0.000	0.000	0.000	0.000
303	A	320	GLY	0	0.005	0.000	16.664	0.016	0.016	0.000	0.000	0.000	0.000
304	A	321	SER	0	-0.064	-0.043	18.604	0.015	0.015	0.000	0.000	0.000	0.000
305	A	322	TYR	0	0.002	-0.004	12.605	0.025	0.025	0.000	0.000	0.000	0.000
306	A	323	ARG	1	0.848	0.924	15.802	-0.194	-0.194	0.000	0.000	0.000	0.000
307	A	324	ASP	-1	-0.894	-0.926	16.533	0.022	0.022	0.000	0.000	0.000	0.000
308	A	334	ILE	0	0.018	-0.010	12.382	-0.008	-0.008	0.000	0.000	0.000	0.000
309	A	335	THR	0	-0.034	-0.017	11.016	-0.035	-0.035	0.000	0.000	0.000	0.000
310	A	336	PHE	0	0.023	0.026	11.652	0.050	0.050	0.000	0.000	0.000	0.000
311	A	337	CYS	0	-0.002	0.005	13.274	-0.059	-0.059	0.000	0.000	0.000	0.000
312	A	338	GLU	-1	-0.884	-0.951	13.796	-0.258	-0.258	0.000	0.000	0.000	0.000
313	A	339	GLU	-1	-0.915	-0.967	16.904	-0.120	-0.120	0.000	0.000	0.000	0.000
314	A	340	SER	0	-0.044	-0.041	19.791	0.011	0.011	0.000	0.000	0.000	0.000
315	A	341	PHE	0	-0.054	-0.008	16.571	0.016	0.016	0.000	0.000	0.000	0.000
316	A	342	VAL	0	0.065	0.036	18.936	0.012	0.012	0.000	0.000	0.000	0.000
317	A	343	LYS	1	0.906	0.966	21.218	0.045	0.045	0.000	0.000	0.000	0.000
318	A	344	HIS	0	0.075	0.043	24.529	0.004	0.004	0.000	0.000	0.000	0.000
319	A	345	ARG	1	0.926	0.941	26.204	-0.010	-0.010	0.000	0.000	0.000	0.000
320	A	346	SER	0	-0.042	-0.011	28.265	0.000	0.000	0.000	0.000	0.000	0.000
321	A	347	SER	0	0.032	0.002	28.413	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	348	VAL	0	0.079	0.039	27.427	-0.005	-0.005	0.000	0.000	0.000	0.000
323	A	349	MET	0	0.021	0.015	23.578	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	350	LYS	1	0.919	0.976	23.653	0.057	0.057	0.000	0.000	0.000	0.000
325	A	351	GLN	0	0.035	0.013	23.533	-0.004	-0.004	0.000	0.000	0.000	0.000
326	A	352	PHE	0	0.050	0.028	18.559	-0.010	-0.010	0.000	0.000	0.000	0.000
327	A	353	LEU	0	-0.017	-0.011	18.785	-0.011	-0.011	0.000	0.000	0.000	0.000
328	A	354	GLU	-1	-0.916	-0.973	18.609	-0.103	-0.103	0.000	0.000	0.000	0.000
329	A	355	THR	0	-0.088	-0.041	19.308	-0.021	-0.021	0.000	0.000	0.000	0.000
330	A	356	ALA	0	0.016	-0.001	15.925	-0.024	-0.024	0.000	0.000	0.000	0.000
331	A	357	ILE	0	-0.033	-0.021	14.081	-0.011	-0.011	0.000	0.000	0.000	0.000
332	A	358	ASN	0	-0.035	-0.014	13.541	-0.078	-0.078	0.000	0.000	0.000	0.000
333	A	359	LEU	0	-0.056	0.006	12.815	-0.031	-0.031	0.000	0.000	0.000	0.000
334	A	360	GLN	0	0.014	-0.009	6.866	0.124	0.124	0.000	0.000	0.000	0.000
335	A	361	LEU	0	-0.043	-0.044	7.745	-0.126	-0.126	0.000	0.000	0.000	0.000
336	A	362	PHE	0	-0.004	-0.001	8.491	0.075	0.075	0.000	0.000	0.000	0.000
337	A	363	LYS	1	0.977	0.995	7.136	0.630	0.630	0.000	0.000	0.000	0.000
338	A	364	GLN	0	-0.001	-0.003	2.526	0.086	1.348	0.757	-0.529	-1.490	-0.004
339	A	365	PHE	0	0.002	0.017	4.238	0.486	0.782	0.002	-0.078	-0.220	0.000
340	A	366	ILE	0	-0.029	-0.014	6.897	0.402	0.402	0.000	0.000	0.000	0.000
341	A	367	ASP	-1	-0.839	-0.924	3.330	-0.726	-0.285	0.608	-0.252	-0.797	-0.002
342	A	368	GLY	0	-0.004	-0.014	3.458	-0.402	0.794	0.524	-0.635	-1.085	0.000
343	A	369	ARG	1	0.834	0.907	4.200	-1.239	-1.363	0.014	0.305	-0.196	0.000
344	A	370	LEU	0	-0.008	-0.002	6.609	-0.218	-0.218	0.000	0.000	0.000	0.000
345	A	371	ALA	0	-0.022	0.001	4.121	-0.570	-0.354	0.008	-0.046	-0.178	0.000
346	A	372	LYS	1	0.925	0.954	5.506	-1.703	-1.703	0.000	0.000	0.000	0.000
347	A	373	LEU	0	-0.095	-0.033	8.860	-0.149	-0.149	0.000	0.000	0.000	0.000
348	A	374	ASN	0	-0.018	0.015	9.039	-0.133	-0.133	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:MET)