FMO DATABASE

FMODB ID: 52L4Z

Calculation Name: 5HFT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5HFT

Chain ID: A

ChEMBL ID:

UniProt ID: A6T9C8

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:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	322
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3953128.823105
FMO2-HF: Nuclear repulsion	3835504.757872
FMO2-HF: Total energy	-117624.065233
FMO2-MP2: Total energy	-117970.218174

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:3:SER)

Summations of interaction energy for fragment #1(A:3:SER)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
0.312	2.587	-0.02	-1.188	-1.067	0.006

Interaction energy analysis for fragmet #1(A:3:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.032 / q_NPA : 0.010

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	5	ASN	0	-0.031	-0.013	3.819	-1.241	1.034	-0.020	-1.188	-1.067	0.006
4	A	6	VAL	0	0.020	0.006	6.153	0.358	0.358	0.000	0.000	0.000	0.000
5	A	7	SER	0	-0.057	-0.033	8.575	-0.164	-0.164	0.000	0.000	0.000	0.000
6	A	8	THR	0	0.026	-0.009	12.163	0.072	0.072	0.000	0.000	0.000	0.000
7	A	9	HIS	0	-0.013	0.015	15.386	0.009	0.009	0.000	0.000	0.000	0.000
8	A	10	GLY	0	0.053	0.021	16.952	0.031	0.031	0.000	0.000	0.000	0.000
9	A	11	MET	0	-0.034	-0.013	10.537	-0.106	-0.106	0.000	0.000	0.000	0.000
10	A	12	ALA	0	0.003	0.013	14.935	0.059	0.059	0.000	0.000	0.000	0.000
11	A	13	VAL	0	0.007	0.002	11.699	-0.118	-0.118	0.000	0.000	0.000	0.000
12	A	14	ALA	0	0.013	0.005	14.002	0.100	0.100	0.000	0.000	0.000	0.000
13	A	15	PRO	0	-0.004	0.002	14.320	-0.088	-0.088	0.000	0.000	0.000	0.000
14	A	16	HIS	0	0.049	0.026	16.038	-0.039	-0.039	0.000	0.000	0.000	0.000
15	A	17	HIS	0	0.040	0.015	13.984	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	18	LEU	0	0.028	-0.001	15.553	0.007	0.007	0.000	0.000	0.000	0.000
17	A	19	ALA	0	-0.006	0.009	18.805	0.028	0.028	0.000	0.000	0.000	0.000
18	A	20	SER	0	0.008	-0.011	13.968	0.053	0.053	0.000	0.000	0.000	0.000
19	A	21	GLN	0	0.002	-0.007	14.901	0.056	0.056	0.000	0.000	0.000	0.000
20	A	22	SER	0	-0.028	-0.028	18.623	0.025	0.025	0.000	0.000	0.000	0.000
21	A	23	ALA	0	-0.009	0.003	19.481	0.025	0.025	0.000	0.000	0.000	0.000
22	A	24	LEU	0	-0.029	-0.022	15.810	0.025	0.025	0.000	0.000	0.000	0.000
23	A	25	ALA	0	-0.011	0.000	19.711	0.020	0.020	0.000	0.000	0.000	0.000
24	A	26	ILE	0	0.052	0.026	22.723	0.022	0.022	0.000	0.000	0.000	0.000
25	A	27	LEU	0	-0.015	0.011	19.435	0.018	0.018	0.000	0.000	0.000	0.000
26	A	28	ARG	1	0.918	0.959	17.154	0.377	0.377	0.000	0.000	0.000	0.000
27	A	29	GLU	-1	-0.841	-0.870	23.184	-0.191	-0.191	0.000	0.000	0.000	0.000
28	A	30	GLY	0	-0.018	-0.004	25.960	0.017	0.017	0.000	0.000	0.000	0.000
29	A	31	GLY	0	-0.003	-0.001	26.756	0.018	0.018	0.000	0.000	0.000	0.000
30	A	32	SER	0	0.002	-0.018	25.717	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	33	ALA	0	0.066	0.008	22.395	-0.015	-0.015	0.000	0.000	0.000	0.000
32	A	34	ILE	0	-0.001	0.013	23.810	-0.015	-0.015	0.000	0.000	0.000	0.000
33	A	35	GLU	-1	-0.800	-0.895	26.505	-0.132	-0.132	0.000	0.000	0.000	0.000
34	A	36	ALA	0	-0.006	-0.001	22.429	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	37	MET	0	0.015	0.006	20.062	-0.028	-0.028	0.000	0.000	0.000	0.000
36	A	38	VAL	0	-0.032	-0.015	23.930	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	39	ALA	0	0.025	0.015	25.226	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	40	ALA	0	-0.015	-0.002	21.516	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	41	ALA	0	-0.016	-0.005	23.427	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	42	ALA	0	0.017	0.002	25.552	0.006	0.006	0.000	0.000	0.000	0.000
41	A	43	ALA	0	0.007	0.000	23.408	0.003	0.003	0.000	0.000	0.000	0.000
42	A	44	ILE	0	-0.052	-0.042	20.101	-0.012	-0.012	0.000	0.000	0.000	0.000
43	A	45	ALA	0	0.011	0.032	23.512	0.008	0.008	0.000	0.000	0.000	0.000
44	A	46	VAL	0	-0.036	-0.016	27.101	0.009	0.009	0.000	0.000	0.000	0.000
45	A	47	VAL	0	-0.016	-0.015	21.443	0.004	0.004	0.000	0.000	0.000	0.000
46	A	48	TYR	0	-0.053	-0.039	17.587	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	49	PRO	0	0.054	0.045	24.357	0.010	0.010	0.000	0.000	0.000	0.000
48	A	50	HIS	0	-0.023	-0.013	23.541	0.020	0.020	0.000	0.000	0.000	0.000
49	A	51	MET	0	-0.065	-0.042	21.461	0.003	0.003	0.000	0.000	0.000	0.000
50	A	52	ASN	0	-0.056	-0.036	24.759	0.005	0.005	0.000	0.000	0.000	0.000
51	A	53	GLY	0	0.071	0.029	27.260	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	54	LEU	0	-0.020	-0.015	29.493	0.005	0.005	0.000	0.000	0.000	0.000
53	A	55	GLY	0	-0.010	0.004	32.519	0.007	0.007	0.000	0.000	0.000	0.000
54	A	56	GLY	0	0.030	0.022	31.607	0.005	0.005	0.000	0.000	0.000	0.000
55	A	57	ASP	-1	-0.792	-0.891	31.284	-0.072	-0.072	0.000	0.000	0.000	0.000
56	A	58	GLY	0	-0.042	-0.029	28.337	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	59	PHE	0	-0.022	-0.008	26.767	0.010	0.010	0.000	0.000	0.000	0.000
58	A	60	TRP	0	-0.009	-0.007	26.015	-0.017	-0.017	0.000	0.000	0.000	0.000
59	A	61	LEU	0	0.035	0.013	23.764	0.012	0.012	0.000	0.000	0.000	0.000
60	A	62	ILE	0	-0.029	-0.018	24.655	-0.014	-0.014	0.000	0.000	0.000	0.000
61	A	63	VAL	0	0.052	0.027	23.363	0.010	0.010	0.000	0.000	0.000	0.000
62	A	64	PRO	0	-0.050	-0.014	25.004	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	65	PRO	0	-0.017	-0.019	25.557	0.007	0.007	0.000	0.000	0.000	0.000
64	A	66	GLU	-1	-0.936	-0.967	26.630	0.013	0.013	0.000	0.000	0.000	0.000
65	A	67	GLY	0	-0.039	-0.010	29.405	0.006	0.006	0.000	0.000	0.000	0.000
66	A	68	ASP	-1	-0.844	-0.923	29.550	0.016	0.016	0.000	0.000	0.000	0.000
67	A	69	PRO	0	-0.085	-0.041	27.234	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	70	ILE	0	-0.023	-0.016	29.046	0.001	0.001	0.000	0.000	0.000	0.000
69	A	71	ALA	0	-0.001	0.001	29.298	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	72	ILE	0	-0.040	-0.024	30.139	0.001	0.001	0.000	0.000	0.000	0.000
71	A	73	ASP	-1	-0.798	-0.857	30.659	-0.055	-0.055	0.000	0.000	0.000	0.000
72	A	74	ALA	0	-0.010	-0.014	31.855	0.003	0.003	0.000	0.000	0.000	0.000
73	A	75	SER	0	-0.024	-0.013	33.232	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	76	GLY	0	0.019	0.010	34.747	0.005	0.005	0.000	0.000	0.000	0.000
75	A	77	ALA	0	-0.008	-0.003	38.140	0.002	0.002	0.000	0.000	0.000	0.000
76	A	78	ALA	0	0.012	-0.002	41.184	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	79	GLY	0	0.038	0.019	43.262	0.000	0.000	0.000	0.000	0.000	0.000
78	A	80	SER	0	-0.028	-0.043	45.794	0.003	0.003	0.000	0.000	0.000	0.000
79	A	81	LEU	0	-0.045	-0.018	49.062	0.002	0.002	0.000	0.000	0.000	0.000
80	A	82	ALA	0	-0.047	-0.014	46.326	0.001	0.001	0.000	0.000	0.000	0.000
81	A	83	THR	0	-0.005	-0.010	48.301	0.001	0.001	0.000	0.000	0.000	0.000
82	A	84	LEU	0	0.000	-0.016	49.540	0.000	0.000	0.000	0.000	0.000	0.000
83	A	85	GLU	-1	-0.922	-0.951	51.326	-0.018	-0.018	0.000	0.000	0.000	0.000
84	A	86	ALA	0	-0.022	-0.006	50.835	0.000	0.000	0.000	0.000	0.000	0.000
85	A	87	TYR	0	-0.053	-0.046	45.069	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	88	ALA	0	0.053	0.018	50.497	0.001	0.001	0.000	0.000	0.000	0.000
87	A	89	GLY	0	0.013	0.018	53.104	0.001	0.001	0.000	0.000	0.000	0.000
88	A	90	GLN	0	-0.042	-0.017	47.844	0.001	0.001	0.000	0.000	0.000	0.000
89	A	91	ARG	1	0.857	0.917	47.844	0.017	0.017	0.000	0.000	0.000	0.000
90	A	92	HIS	0	-0.029	-0.021	42.186	0.003	0.003	0.000	0.000	0.000	0.000
91	A	93	ILE	0	0.045	0.037	42.196	0.000	0.000	0.000	0.000	0.000	0.000
92	A	94	PRO	0	-0.026	0.006	42.051	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	95	ASN	0	0.031	0.011	37.559	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	96	ARG	1	0.802	0.863	33.625	0.061	0.061	0.000	0.000	0.000	0.000
95	A	97	GLY	0	0.064	0.035	40.086	0.004	0.004	0.000	0.000	0.000	0.000
96	A	98	PRO	0	0.017	-0.003	42.247	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	99	GLN	0	0.072	0.029	44.338	0.000	0.000	0.000	0.000	0.000	0.000
98	A	100	ALA	0	-0.007	0.016	39.715	0.002	0.002	0.000	0.000	0.000	0.000
99	A	101	ALA	0	-0.049	-0.008	39.629	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	102	LEU	0	0.031	0.003	40.467	0.000	0.000	0.000	0.000	0.000	0.000
101	A	103	THR	0	-0.005	0.000	37.575	0.004	0.004	0.000	0.000	0.000	0.000
102	A	104	VAL	0	-0.031	-0.014	39.218	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	105	ALA	0	0.017	0.027	35.406	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	106	GLY	0	0.075	0.040	34.718	0.001	0.001	0.000	0.000	0.000	0.000
105	A	107	THR	0	0.021	0.021	29.310	0.000	0.000	0.000	0.000	0.000	0.000
106	A	108	VAL	0	-0.009	0.020	31.887	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	109	SER	0	-0.011	-0.029	34.026	0.003	0.003	0.000	0.000	0.000	0.000
108	A	110	GLY	0	0.058	-0.002	31.697	0.004	0.004	0.000	0.000	0.000	0.000
109	A	111	TRP	0	-0.039	-0.025	28.710	0.000	0.000	0.000	0.000	0.000	0.000
110	A	112	VAL	0	-0.046	-0.016	31.897	0.002	0.002	0.000	0.000	0.000	0.000
111	A	113	GLU	-1	-0.792	-0.865	34.218	-0.051	-0.051	0.000	0.000	0.000	0.000
112	A	114	ALA	0	0.051	0.021	29.731	0.004	0.004	0.000	0.000	0.000	0.000
113	A	115	LEU	0	-0.009	-0.001	31.055	0.000	0.000	0.000	0.000	0.000	0.000
114	A	116	ARG	1	0.847	0.902	33.213	0.063	0.063	0.000	0.000	0.000	0.000
115	A	117	ILE	0	0.050	0.034	31.724	0.004	0.004	0.000	0.000	0.000	0.000
116	A	118	SER	0	0.014	0.011	30.411	0.000	0.000	0.000	0.000	0.000	0.000
117	A	119	ARG	1	0.851	0.929	32.043	0.060	0.060	0.000	0.000	0.000	0.000
118	A	120	ASP	-1	-0.917	-0.933	35.325	-0.046	-0.046	0.000	0.000	0.000	0.000
119	A	121	LEU	0	-0.066	-0.026	30.007	0.003	0.003	0.000	0.000	0.000	0.000
120	A	122	THR	0	-0.071	-0.044	30.876	0.000	0.000	0.000	0.000	0.000	0.000
121	A	123	GLY	0	0.034	0.028	32.787	0.004	0.004	0.000	0.000	0.000	0.000
122	A	124	ARG	1	0.798	0.872	29.404	0.106	0.106	0.000	0.000	0.000	0.000
123	A	125	ALA	0	0.047	0.003	33.348	0.001	0.001	0.000	0.000	0.000	0.000
124	A	126	LEU	0	-0.026	0.004	29.146	0.003	0.003	0.000	0.000	0.000	0.000
125	A	127	PRO	0	0.015	-0.003	33.572	0.004	0.004	0.000	0.000	0.000	0.000
126	A	128	VAL	0	0.098	0.043	33.790	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	129	ALA	0	-0.004	-0.014	33.588	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	130	ARG	1	0.726	0.816	26.411	0.197	0.197	0.000	0.000	0.000	0.000
129	A	131	LEU	0	-0.003	0.004	28.791	-0.014	-0.014	0.000	0.000	0.000	0.000
130	A	132	LEU	0	0.014	0.002	28.867	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	133	ALA	0	-0.010	0.012	30.175	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	134	ASP	-1	-0.794	-0.868	24.790	-0.249	-0.249	0.000	0.000	0.000	0.000
133	A	135	ALA	0	-0.009	-0.004	27.852	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	136	ILE	0	0.003	-0.005	28.775	0.005	0.005	0.000	0.000	0.000	0.000
135	A	137	GLY	0	0.028	0.017	30.827	0.005	0.005	0.000	0.000	0.000	0.000
136	A	138	TYR	0	0.028	-0.001	23.014	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	139	ALA	0	-0.014	0.007	28.744	0.001	0.001	0.000	0.000	0.000	0.000
138	A	140	GLU	-1	-0.796	-0.878	31.679	-0.113	-0.113	0.000	0.000	0.000	0.000
139	A	141	ASP	-1	-0.889	-0.928	31.527	-0.148	-0.148	0.000	0.000	0.000	0.000
140	A	142	GLY	0	-0.052	-0.010	29.983	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	143	ILE	0	-0.021	0.005	25.098	-0.016	-0.016	0.000	0.000	0.000	0.000
142	A	144	PRO	0	-0.022	-0.027	21.828	0.015	0.015	0.000	0.000	0.000	0.000
143	A	145	VAL	0	-0.018	0.011	23.646	-0.014	-0.014	0.000	0.000	0.000	0.000
144	A	146	THR	0	0.040	0.013	20.507	-0.011	-0.011	0.000	0.000	0.000	0.000
145	A	147	ALA	0	0.064	0.015	21.057	0.023	0.023	0.000	0.000	0.000	0.000
146	A	148	SER	0	0.015	0.011	20.827	0.024	0.024	0.000	0.000	0.000	0.000
147	A	149	GLN	0	0.075	0.048	23.056	0.005	0.005	0.000	0.000	0.000	0.000
148	A	150	ALA	0	0.017	0.020	25.805	0.017	0.017	0.000	0.000	0.000	0.000
149	A	151	HIS	0	0.034	0.012	25.169	0.011	0.011	0.000	0.000	0.000	0.000
150	A	152	ALA	0	-0.033	-0.004	26.549	0.015	0.015	0.000	0.000	0.000	0.000
151	A	153	THR	0	-0.029	-0.031	28.210	0.012	0.012	0.000	0.000	0.000	0.000
152	A	154	ALA	0	0.022	0.006	30.516	0.009	0.009	0.000	0.000	0.000	0.000
153	A	155	SER	0	-0.079	-0.057	29.339	0.009	0.009	0.000	0.000	0.000	0.000
154	A	156	LYS	1	0.933	0.967	29.854	0.113	0.113	0.000	0.000	0.000	0.000
155	A	157	LEU	0	-0.012	0.018	34.055	0.003	0.003	0.000	0.000	0.000	0.000
156	A	158	GLU	-1	-0.802	-0.910	36.340	-0.063	-0.063	0.000	0.000	0.000	0.000
157	A	159	GLU	-1	-0.850	-0.874	36.637	-0.057	-0.057	0.000	0.000	0.000	0.000
158	A	160	LEU	0	-0.021	-0.044	34.409	0.002	0.002	0.000	0.000	0.000	0.000
159	A	161	ARG	1	0.855	0.930	38.670	0.063	0.063	0.000	0.000	0.000	0.000
160	A	162	HIS	0	0.001	-0.017	40.491	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	163	GLN	0	-0.063	-0.007	39.720	0.003	0.003	0.000	0.000	0.000	0.000
162	A	164	PRO	0	0.037	0.008	42.345	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	165	GLY	0	0.055	0.043	41.299	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	166	PHE	0	-0.011	-0.003	34.520	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	167	SER	0	-0.017	-0.026	38.008	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	168	GLU	-1	-0.857	-0.931	39.080	-0.078	-0.078	0.000	0.000	0.000	0.000
167	A	169	THR	0	-0.076	-0.034	35.375	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	170	TRP	0	-0.049	-0.035	31.441	-0.013	-0.013	0.000	0.000	0.000	0.000
169	A	171	LEU	0	-0.071	-0.016	33.838	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	172	VAL	0	-0.010	-0.013	33.858	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	173	ALA	0	-0.025	-0.015	36.698	0.002	0.002	0.000	0.000	0.000	0.000
172	A	174	GLY	0	0.012	0.015	39.281	0.004	0.004	0.000	0.000	0.000	0.000
173	A	175	GLU	-1	-0.945	-0.964	35.766	-0.086	-0.086	0.000	0.000	0.000	0.000
174	A	176	ALA	0	0.017	-0.002	31.327	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	177	PRO	0	-0.003	0.016	29.787	0.000	0.000	0.000	0.000	0.000	0.000
176	A	178	ARG	1	0.987	0.987	27.644	0.157	0.157	0.000	0.000	0.000	0.000
177	A	179	PRO	0	0.054	0.018	24.041	-0.011	-0.011	0.000	0.000	0.000	0.000
178	A	180	GLY	0	-0.020	-0.005	24.111	0.007	0.007	0.000	0.000	0.000	0.000
179	A	181	SER	0	-0.119	-0.060	24.970	0.003	0.003	0.000	0.000	0.000	0.000
180	A	182	ARG	1	0.893	0.927	27.582	0.179	0.179	0.000	0.000	0.000	0.000
181	A	183	PHE	0	0.020	0.018	28.995	0.010	0.010	0.000	0.000	0.000	0.000
182	A	184	ARG	1	0.857	0.906	30.210	0.133	0.133	0.000	0.000	0.000	0.000
183	A	185	GLN	0	0.049	0.015	29.757	0.011	0.011	0.000	0.000	0.000	0.000
184	A	186	PRO	0	0.063	0.020	34.305	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	187	ALA	0	0.005	0.013	37.427	0.003	0.003	0.000	0.000	0.000	0.000
186	A	188	LEU	0	0.025	0.011	31.368	0.003	0.003	0.000	0.000	0.000	0.000
187	A	189	ALA	0	0.088	0.045	34.996	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	190	GLY	0	-0.021	-0.006	35.867	0.002	0.002	0.000	0.000	0.000	0.000
189	A	191	THR	0	-0.005	-0.003	36.839	0.005	0.005	0.000	0.000	0.000	0.000
190	A	192	LEU	0	0.011	0.003	31.584	0.003	0.003	0.000	0.000	0.000	0.000
191	A	193	ARG	1	0.843	0.889	35.678	0.114	0.114	0.000	0.000	0.000	0.000
192	A	194	MET	0	-0.024	0.001	38.135	0.003	0.003	0.000	0.000	0.000	0.000
193	A	195	LEU	0	-0.008	0.007	35.139	0.002	0.002	0.000	0.000	0.000	0.000
194	A	196	ALA	0	-0.042	-0.015	36.139	0.001	0.001	0.000	0.000	0.000	0.000
195	A	197	SER	0	-0.075	-0.033	37.825	0.002	0.002	0.000	0.000	0.000	0.000
196	A	198	ASP	-1	-0.879	-0.942	41.578	-0.071	-0.071	0.000	0.000	0.000	0.000
197	A	199	GLY	0	-0.007	0.005	39.393	0.004	0.004	0.000	0.000	0.000	0.000
198	A	200	LEU	0	-0.003	-0.013	34.137	0.002	0.002	0.000	0.000	0.000	0.000
199	A	201	ASP	-1	-0.748	-0.863	37.702	-0.062	-0.062	0.000	0.000	0.000	0.000
200	A	202	SER	0	-0.020	-0.006	40.355	0.004	0.004	0.000	0.000	0.000	0.000
201	A	203	PHE	0	0.022	-0.006	36.782	0.001	0.001	0.000	0.000	0.000	0.000
202	A	204	TYR	0	-0.055	-0.064	36.842	0.000	0.000	0.000	0.000	0.000	0.000
203	A	205	ARG	1	0.777	0.848	41.774	0.058	0.058	0.000	0.000	0.000	0.000
204	A	206	GLY	0	0.014	0.017	44.957	0.001	0.001	0.000	0.000	0.000	0.000
205	A	207	PRO	0	0.069	0.030	45.505	0.001	0.001	0.000	0.000	0.000	0.000
206	A	208	LEU	0	-0.025	-0.015	39.065	0.000	0.000	0.000	0.000	0.000	0.000
207	A	209	ALA	0	0.041	0.038	43.734	0.000	0.000	0.000	0.000	0.000	0.000
208	A	210	GLU	-1	-0.934	-0.969	44.591	-0.049	-0.049	0.000	0.000	0.000	0.000
209	A	211	ARG	1	0.914	0.960	42.157	0.079	0.079	0.000	0.000	0.000	0.000
210	A	212	LEU	0	-0.035	-0.023	40.121	0.000	0.000	0.000	0.000	0.000	0.000
211	A	213	ALA	0	0.011	0.017	44.388	0.002	0.002	0.000	0.000	0.000	0.000
212	A	214	GLN	0	-0.010	-0.011	47.512	0.000	0.000	0.000	0.000	0.000	0.000
213	A	215	GLY	0	0.006	0.009	45.783	0.001	0.001	0.000	0.000	0.000	0.000
214	A	216	MET	0	0.014	0.000	42.375	0.001	0.001	0.000	0.000	0.000	0.000
215	A	217	ALA	0	-0.002	0.010	46.668	0.002	0.002	0.000	0.000	0.000	0.000
216	A	218	ALA	0	-0.045	-0.026	49.291	0.001	0.001	0.000	0.000	0.000	0.000
217	A	219	LEU	0	-0.034	-0.018	44.001	0.000	0.000	0.000	0.000	0.000	0.000
218	A	220	GLY	0	-0.028	0.004	48.077	0.001	0.001	0.000	0.000	0.000	0.000
219	A	221	MET	0	-0.049	-0.027	42.208	0.000	0.000	0.000	0.000	0.000	0.000
220	A	222	PRO	0	-0.039	0.005	45.085	0.001	0.001	0.000	0.000	0.000	0.000
221	A	223	ILE	0	-0.016	-0.024	42.118	0.001	0.001	0.000	0.000	0.000	0.000
222	A	224	THR	0	-0.039	-0.031	46.538	0.000	0.000	0.000	0.000	0.000	0.000
223	A	225	LEU	0	0.050	0.003	47.050	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	226	GLY	0	0.018	0.013	47.821	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	227	ASP	-1	-0.752	-0.834	45.067	-0.040	-0.040	0.000	0.000	0.000	0.000
226	A	228	LEU	0	-0.035	-0.006	41.716	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	229	GLN	0	0.049	0.012	43.810	0.001	0.001	0.000	0.000	0.000	0.000
228	A	230	ALA	0	-0.051	-0.011	45.953	0.000	0.000	0.000	0.000	0.000	0.000
229	A	231	HIS	0	-0.011	0.010	37.379	0.005	0.005	0.000	0.000	0.000	0.000
230	A	232	ARG	1	0.806	0.888	40.072	0.053	0.053	0.000	0.000	0.000	0.000
231	A	233	ALA	0	0.003	0.013	34.874	0.001	0.001	0.000	0.000	0.000	0.000
232	A	234	ARG	1	0.837	0.896	36.413	0.048	0.048	0.000	0.000	0.000	0.000
233	A	235	ARG	1	0.880	0.914	34.402	0.039	0.039	0.000	0.000	0.000	0.000
234	A	236	PRO	0	0.017	0.021	33.454	0.004	0.004	0.000	0.000	0.000	0.000
235	A	237	GLY	0	0.048	0.022	34.209	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	238	PRO	0	-0.039	-0.029	29.418	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	239	LEU	0	0.008	0.020	30.284	0.005	0.005	0.000	0.000	0.000	0.000
238	A	240	THR	0	-0.017	-0.015	29.124	0.003	0.003	0.000	0.000	0.000	0.000
239	A	241	LEU	0	0.017	0.006	25.574	0.001	0.001	0.000	0.000	0.000	0.000
240	A	242	GLN	0	0.028	0.025	27.410	0.011	0.011	0.000	0.000	0.000	0.000
241	A	243	HIS	0	-0.047	-0.025	22.915	0.014	0.014	0.000	0.000	0.000	0.000
242	A	244	GLN	0	-0.020	-0.032	26.494	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	245	GLN	0	-0.083	-0.045	21.483	0.006	0.006	0.000	0.000	0.000	0.000
244	A	246	GLY	0	0.029	0.024	23.710	0.003	0.003	0.000	0.000	0.000	0.000
245	A	247	THR	0	-0.028	-0.015	25.236	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	248	LEU	0	-0.010	0.004	21.301	0.002	0.002	0.000	0.000	0.000	0.000
247	A	249	TRP	0	0.047	0.025	24.293	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	250	ASN	0	-0.057	-0.032	23.500	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	251	LEU	0	0.003	0.010	26.502	0.004	0.004	0.000	0.000	0.000	0.000
250	A	252	ALA	0	0.010	-0.012	28.452	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	253	PRO	0	0.041	0.027	30.935	0.004	0.004	0.000	0.000	0.000	0.000
252	A	254	PRO	0	0.048	0.013	33.985	0.002	0.002	0.000	0.000	0.000	0.000
253	A	255	THR	0	-0.017	0.017	35.623	0.005	0.005	0.000	0.000	0.000	0.000
254	A	256	GLN	0	-0.015	-0.019	31.769	0.004	0.004	0.000	0.000	0.000	0.000
255	A	257	GLY	0	0.023	0.014	29.875	0.001	0.001	0.000	0.000	0.000	0.000
256	A	258	LEU	0	0.011	0.014	30.127	0.006	0.006	0.000	0.000	0.000	0.000
257	A	259	VAL	0	0.003	-0.003	30.064	0.007	0.007	0.000	0.000	0.000	0.000
258	A	260	SER	0	0.002	0.000	25.349	0.011	0.011	0.000	0.000	0.000	0.000
259	A	261	LEU	0	0.039	0.013	25.969	0.011	0.011	0.000	0.000	0.000	0.000
260	A	262	ALA	0	0.024	0.001	27.950	0.011	0.011	0.000	0.000	0.000	0.000
261	A	263	ILE	0	-0.019	0.009	25.228	0.009	0.009	0.000	0.000	0.000	0.000
262	A	264	LEU	0	0.006	0.014	22.070	0.013	0.013	0.000	0.000	0.000	0.000
263	A	265	GLY	0	0.108	0.082	25.442	0.013	0.013	0.000	0.000	0.000	0.000
264	A	266	ILE	0	-0.076	-0.065	28.624	0.005	0.005	0.000	0.000	0.000	0.000
265	A	267	THR	0	-0.082	-0.073	23.757	0.008	0.008	0.000	0.000	0.000	0.000
266	A	268	ASP	-1	-0.759	-0.843	25.217	0.163	0.163	0.000	0.000	0.000	0.000
267	A	269	ARG	1	0.794	0.856	26.464	-0.099	-0.099	0.000	0.000	0.000	0.000
268	A	270	LEU	0	-0.049	0.002	28.252	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	271	LYS	1	0.820	0.916	26.310	-0.209	-0.209	0.000	0.000	0.000	0.000
270	A	272	MET	0	0.015	-0.005	22.003	-0.009	-0.009	0.000	0.000	0.000	0.000
271	A	273	ALA	0	-0.071	-0.014	20.466	0.019	0.019	0.000	0.000	0.000	0.000
272	A	274	ASP	-1	-0.830	-0.920	19.965	0.282	0.282	0.000	0.000	0.000	0.000
273	A	275	ALA	0	-0.006	-0.007	20.687	0.035	0.035	0.000	0.000	0.000	0.000
274	A	276	ASP	-1	-0.850	-0.931	21.760	0.247	0.247	0.000	0.000	0.000	0.000
275	A	277	ASP	-1	-0.930	-0.938	18.503	0.357	0.357	0.000	0.000	0.000	0.000
276	A	278	ALA	0	0.033	0.017	21.183	-0.009	-0.009	0.000	0.000	0.000	0.000
277	A	279	GLN	0	-0.022	-0.025	23.430	-0.031	-0.031	0.000	0.000	0.000	0.000
278	A	280	THR	0	0.016	-0.006	19.220	-0.014	-0.014	0.000	0.000	0.000	0.000
279	A	281	VAL	0	-0.018	-0.004	21.693	-0.016	-0.016	0.000	0.000	0.000	0.000
280	A	282	HIS	0	-0.018	-0.002	23.182	-0.018	-0.018	0.000	0.000	0.000	0.000
281	A	283	ARG	1	0.991	1.028	25.658	-0.147	-0.147	0.000	0.000	0.000	0.000
282	A	284	ILE	0	0.063	-0.003	21.389	-0.008	-0.008	0.000	0.000	0.000	0.000
283	A	285	VAL	0	-0.034	0.001	24.972	-0.020	-0.020	0.000	0.000	0.000	0.000
284	A	286	GLU	-1	-0.859	-0.934	27.373	0.078	0.078	0.000	0.000	0.000	0.000
285	A	287	ALA	0	-0.023	-0.006	28.000	-0.009	-0.009	0.000	0.000	0.000	0.000
286	A	288	THR	0	0.018	-0.016	27.150	-0.012	-0.012	0.000	0.000	0.000	0.000
287	A	289	LYS	1	0.784	0.893	29.816	-0.098	-0.098	0.000	0.000	0.000	0.000
288	A	290	ARG	1	0.818	0.893	33.057	-0.089	-0.089	0.000	0.000	0.000	0.000
289	A	291	ALA	0	0.054	0.042	31.401	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	292	PHE	0	0.001	-0.017	30.347	-0.007	-0.007	0.000	0.000	0.000	0.000
291	A	293	ALA	0	-0.021	-0.004	34.839	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	294	LEU	0	-0.007	0.006	35.112	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	295	ARG	1	0.833	0.906	35.674	-0.025	-0.025	0.000	0.000	0.000	0.000
294	A	296	ASP	-1	-0.815	-0.878	38.083	0.022	0.022	0.000	0.000	0.000	0.000
295	A	297	ALA	0	0.007	-0.006	41.249	0.001	0.001	0.000	0.000	0.000	0.000
296	A	298	HIS	0	-0.065	-0.040	40.506	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	299	ILE	0	-0.002	0.019	40.596	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	300	THR	0	-0.058	-0.050	43.686	0.000	0.000	0.000	0.000	0.000	0.000
299	A	301	ASP	-1	-0.836	-0.916	44.273	0.001	0.001	0.000	0.000	0.000	0.000
300	A	302	PRO	0	-0.095	-0.061	39.636	0.002	0.002	0.000	0.000	0.000	0.000
301	A	303	ARG	1	0.887	0.932	41.178	-0.020	-0.020	0.000	0.000	0.000	0.000
302	A	304	HIS	0	0.048	0.029	42.099	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	305	LEU	0	-0.015	-0.014	38.061	0.001	0.001	0.000	0.000	0.000	0.000
304	A	306	ASP	-1	-0.914	-0.946	42.116	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	307	VAL	0	-0.061	-0.037	44.589	0.000	0.000	0.000	0.000	0.000	0.000
306	A	308	ASP	-1	-0.877	-0.927	42.127	0.010	0.010	0.000	0.000	0.000	0.000
307	A	309	VAL	0	-0.040	-0.020	42.254	0.001	0.001	0.000	0.000	0.000	0.000
308	A	310	GLN	0	0.000	-0.009	35.000	0.003	0.003	0.000	0.000	0.000	0.000
309	A	311	GLN	0	-0.010	-0.001	32.687	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	312	LEU	0	0.048	0.015	36.021	0.003	0.003	0.000	0.000	0.000	0.000
311	A	313	LEU	0	-0.048	-0.015	31.072	0.005	0.005	0.000	0.000	0.000	0.000
312	A	314	THR	0	-0.007	0.002	32.600	0.004	0.004	0.000	0.000	0.000	0.000
313	A	315	PRO	0	0.047	0.006	31.733	0.001	0.001	0.000	0.000	0.000	0.000
314	A	316	GLU	-1	-0.863	-0.939	34.132	0.077	0.077	0.000	0.000	0.000	0.000
315	A	317	ALA	0	-0.039	-0.016	36.533	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	318	LEU	0	-0.056	-0.028	31.492	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	319	GLN	0	-0.007	-0.001	33.606	0.009	0.009	0.000	0.000	0.000	0.000
318	A	320	PRO	0	0.083	0.078	35.656	0.002	0.002	0.000	0.000	0.000	0.000
319	A	321	LEU	0	-0.053	-0.060	35.041	0.003	0.003	0.000	0.000	0.000	0.000
320	A	322	ALA	0	-0.028	-0.012	32.213	0.004	0.004	0.000	0.000	0.000	0.000
321	A	323	ASP	-1	-0.834	-0.923	33.351	0.101	0.101	0.000	0.000	0.000	0.000
322	A	324	SER	0	-0.094	-0.025	34.192	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:SER)