FMO DATABASE

FMODB ID: 7232K

Calculation Name: 3LH9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LH9

Chain ID: A

ChEMBL ID:

UniProt ID: Q8C0E2

Base Structure: X-ray

Registration Date: 2023-06-21

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	289
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4019590.376629
FMO2-HF: Nuclear repulsion	3901848.042786
FMO2-HF: Total energy	-117742.333844
FMO2-MP2: Total energy	-118090.480906

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:9:SER)

Summations of interaction energy for fragment #1(A:9: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.
-24.88	-21.685	8.445	-4.776	-6.863	0.037

Interaction energy analysis for fragmet #1(A:9:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : -0.006

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	11	GLU	-1	-0.803	-0.877	3.841	-1.013	1.155	-0.024	-1.052	-1.091	-0.002
4	A	12	VAL	0	0.007	0.007	5.895	0.442	0.442	0.000	0.000	0.000	0.000
5	A	13	GLU	-1	-0.850	-0.908	9.138	-0.301	-0.301	0.000	0.000	0.000	0.000
6	A	14	ILE	0	-0.036	-0.018	12.396	0.038	0.038	0.000	0.000	0.000	0.000
7	A	15	LEU	0	0.000	0.001	15.838	0.018	0.018	0.000	0.000	0.000	0.000
8	A	16	LEU	0	-0.014	-0.003	18.563	0.004	0.004	0.000	0.000	0.000	0.000
9	A	17	ASN	0	-0.001	-0.021	22.236	0.024	0.024	0.000	0.000	0.000	0.000
10	A	18	ASP	-1	-0.873	-0.943	25.019	-0.023	-0.023	0.000	0.000	0.000	0.000
11	A	19	ALA	0	-0.021	-0.005	22.659	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	20	GLU	-1	-0.959	-0.989	24.690	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	21	SER	0	-0.024	0.000	26.801	0.002	0.002	0.000	0.000	0.000	0.000
14	A	22	ARG	1	0.826	0.916	26.358	0.079	0.079	0.000	0.000	0.000	0.000
15	A	23	LYS	1	0.825	0.903	29.191	0.064	0.064	0.000	0.000	0.000	0.000
16	A	24	ARG	1	0.898	0.949	22.110	0.111	0.111	0.000	0.000	0.000	0.000
17	A	25	ALA	0	-0.020	-0.021	28.629	0.007	0.007	0.000	0.000	0.000	0.000
18	A	26	GLU	-1	-0.891	-0.936	28.779	-0.097	-0.097	0.000	0.000	0.000	0.000
19	A	27	HIS	0	-0.009	-0.008	27.512	0.013	0.013	0.000	0.000	0.000	0.000
20	A	28	LYS	1	0.943	0.984	28.188	0.146	0.146	0.000	0.000	0.000	0.000
21	A	29	THR	0	0.045	0.019	23.989	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	30	GLU	-1	-0.785	-0.886	25.094	-0.257	-0.257	0.000	0.000	0.000	0.000
23	A	31	ASP	-1	-0.802	-0.880	26.381	-0.181	-0.181	0.000	0.000	0.000	0.000
24	A	32	GLY	0	-0.042	-0.024	28.363	0.012	0.012	0.000	0.000	0.000	0.000
25	A	33	LYS	1	0.853	0.926	26.629	0.181	0.181	0.000	0.000	0.000	0.000
26	A	34	LYS	1	0.821	0.904	28.256	0.085	0.085	0.000	0.000	0.000	0.000
27	A	35	GLU	-1	-0.826	-0.891	23.000	-0.147	-0.147	0.000	0.000	0.000	0.000
28	A	36	LYS	1	0.829	0.880	25.504	0.086	0.086	0.000	0.000	0.000	0.000
29	A	37	TYR	0	0.017	0.019	21.986	-0.017	-0.017	0.000	0.000	0.000	0.000
30	A	38	PHE	0	0.014	-0.003	21.041	0.016	0.016	0.000	0.000	0.000	0.000
31	A	39	LEU	0	-0.008	0.011	26.119	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	40	PHE	0	-0.004	-0.008	25.629	0.008	0.008	0.000	0.000	0.000	0.000
33	A	41	TYR	0	0.029	0.008	30.772	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	42	ASP	-1	-0.758	-0.880	33.391	-0.097	-0.097	0.000	0.000	0.000	0.000
35	A	43	GLY	0	0.008	0.016	34.587	0.007	0.007	0.000	0.000	0.000	0.000
36	A	44	GLU	-1	-0.845	-0.908	31.819	-0.076	-0.076	0.000	0.000	0.000	0.000
37	A	45	THR	0	0.073	0.022	29.049	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	46	VAL	0	-0.038	-0.010	24.300	0.000	0.000	0.000	0.000	0.000	0.000
39	A	47	SER	0	-0.003	-0.006	24.590	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	48	GLY	0	0.043	0.018	21.619	0.000	0.000	0.000	0.000	0.000	0.000
41	A	49	LYS	1	0.816	0.901	18.115	0.008	0.008	0.000	0.000	0.000	0.000
42	A	50	VAL	0	0.002	0.007	12.942	-0.034	-0.034	0.000	0.000	0.000	0.000
43	A	51	SER	0	0.000	-0.007	13.245	0.069	0.069	0.000	0.000	0.000	0.000
44	A	52	LEU	0	0.003	0.000	8.717	-0.135	-0.135	0.000	0.000	0.000	0.000
45	A	53	SER	0	0.012	0.006	7.809	0.224	0.224	0.000	0.000	0.000	0.000
46	A	54	LEU	0	-0.030	-0.017	5.377	-0.250	-0.250	0.000	0.000	0.000	0.000
47	A	55	LYS	1	0.810	0.890	2.278	-3.475	-3.277	3.064	-1.052	-2.209	0.004
48	A	56	ASN	0	0.014	-0.004	4.395	-1.358	-1.192	-0.001	-0.021	-0.144	0.000
49	A	57	PRO	0	0.034	0.015	6.324	0.220	0.220	0.000	0.000	0.000	0.000
50	A	58	ASN	0	-0.044	-0.006	9.088	-0.300	-0.300	0.000	0.000	0.000	0.000
51	A	59	LYS	1	0.868	0.927	2.008	-20.842	-20.783	5.394	-2.459	-2.994	0.034
52	A	60	ARG	1	0.838	0.934	7.229	-0.347	-0.347	0.000	0.000	0.000	0.000
53	A	61	LEU	0	-0.037	-0.025	3.486	0.342	0.765	0.014	-0.155	-0.282	0.001
54	A	62	GLU	-1	-0.813	-0.871	6.119	-0.376	-0.376	0.000	0.000	0.000	0.000
55	A	63	HIS	0	0.024	0.022	7.620	-0.500	-0.500	0.000	0.000	0.000	0.000
56	A	64	GLN	0	-0.022	-0.042	9.923	0.089	0.089	0.000	0.000	0.000	0.000
57	A	65	GLY	0	0.051	0.029	12.746	0.021	0.021	0.000	0.000	0.000	0.000
58	A	66	ILE	0	-0.026	-0.014	11.093	-0.108	-0.108	0.000	0.000	0.000	0.000
59	A	67	LYS	1	0.895	0.954	13.888	0.468	0.468	0.000	0.000	0.000	0.000
60	A	68	ILE	0	0.013	0.003	15.529	-0.070	-0.070	0.000	0.000	0.000	0.000
61	A	69	GLU	-1	-0.783	-0.878	18.053	-0.349	-0.349	0.000	0.000	0.000	0.000
62	A	70	PHE	0	-0.011	-0.010	20.597	-0.016	-0.016	0.000	0.000	0.000	0.000
63	A	71	ILE	0	0.030	0.016	21.176	0.011	0.011	0.000	0.000	0.000	0.000
64	A	72	GLY	0	0.024	0.017	24.551	0.000	0.000	0.000	0.000	0.000	0.000
65	A	73	GLN	0	-0.001	-0.005	23.770	0.000	0.000	0.000	0.000	0.000	0.000
66	A	74	ILE	0	-0.028	-0.031	28.211	0.005	0.005	0.000	0.000	0.000	0.000
67	A	75	GLU	-1	-0.749	-0.865	25.011	-0.300	-0.300	0.000	0.000	0.000	0.000
68	A	76	LEU	0	0.021	-0.001	29.300	0.011	0.011	0.000	0.000	0.000	0.000
69	A	77	TYR	0	-0.011	-0.022	29.226	-0.016	-0.016	0.000	0.000	0.000	0.000
70	A	78	TYR	0	-0.031	-0.011	31.687	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	79	ASP	-1	-0.907	-0.948	31.807	-0.198	-0.198	0.000	0.000	0.000	0.000
72	A	80	ARG	1	0.751	0.860	25.318	0.258	0.258	0.000	0.000	0.000	0.000
73	A	81	GLY	0	-0.027	-0.022	25.257	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	82	ASN	0	-0.082	-0.039	25.441	-0.024	-0.024	0.000	0.000	0.000	0.000
75	A	83	HIS	0	0.005	0.001	22.415	0.037	0.037	0.000	0.000	0.000	0.000
76	A	84	HIS	0	0.018	0.012	27.368	0.015	0.015	0.000	0.000	0.000	0.000
77	A	85	GLU	-1	-0.859	-0.918	24.025	-0.272	-0.272	0.000	0.000	0.000	0.000
78	A	86	PHE	0	-0.068	-0.042	28.730	0.011	0.011	0.000	0.000	0.000	0.000
79	A	87	VAL	0	-0.026	0.004	28.448	0.012	0.012	0.000	0.000	0.000	0.000
80	A	88	SER	0	0.037	-0.010	25.475	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	89	LEU	0	-0.065	-0.017	25.254	0.015	0.015	0.000	0.000	0.000	0.000
82	A	90	VAL	0	0.028	0.011	20.841	-0.022	-0.022	0.000	0.000	0.000	0.000
83	A	91	LYS	1	0.882	0.939	21.418	0.130	0.130	0.000	0.000	0.000	0.000
84	A	92	ASP	-1	-0.888	-0.952	19.037	-0.249	-0.249	0.000	0.000	0.000	0.000
85	A	93	LEU	0	-0.054	-0.037	16.268	0.031	0.031	0.000	0.000	0.000	0.000
86	A	94	ALA	0	-0.024	-0.009	14.882	0.053	0.053	0.000	0.000	0.000	0.000
87	A	95	ARG	1	0.964	0.981	16.645	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	96	PRO	0	0.003	-0.004	14.418	0.018	0.018	0.000	0.000	0.000	0.000
89	A	97	GLY	0	0.010	0.011	13.154	0.036	0.036	0.000	0.000	0.000	0.000
90	A	98	GLU	-1	-0.897	-0.957	9.978	0.559	0.559	0.000	0.000	0.000	0.000
91	A	99	ILE	0	-0.045	-0.005	8.310	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	100	THR	0	0.029	-0.005	8.743	0.377	0.377	0.000	0.000	0.000	0.000
93	A	101	GLN	0	0.018	-0.010	10.186	-0.051	-0.051	0.000	0.000	0.000	0.000
94	A	102	SER	0	0.009	0.011	10.085	0.048	0.048	0.000	0.000	0.000	0.000
95	A	103	GLN	0	0.002	0.014	11.282	0.017	0.017	0.000	0.000	0.000	0.000
96	A	104	ALA	0	0.026	0.016	13.113	-0.050	-0.050	0.000	0.000	0.000	0.000
97	A	105	PHE	0	-0.027	-0.008	12.930	0.029	0.029	0.000	0.000	0.000	0.000
98	A	106	ASP	-1	-0.775	-0.874	17.844	-0.017	-0.017	0.000	0.000	0.000	0.000
99	A	107	PHE	0	-0.045	-0.019	18.850	-0.017	-0.017	0.000	0.000	0.000	0.000
100	A	108	GLU	-1	-0.838	-0.938	22.439	-0.046	-0.046	0.000	0.000	0.000	0.000
101	A	109	PHE	0	-0.050	-0.013	22.031	0.001	0.001	0.000	0.000	0.000	0.000
102	A	110	THR	0	0.049	0.023	27.323	0.002	0.002	0.000	0.000	0.000	0.000
103	A	111	HIS	0	-0.022	-0.007	31.071	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	112	VAL	0	-0.006	0.009	28.237	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	113	GLU	-1	-0.921	-0.953	31.287	-0.103	-0.103	0.000	0.000	0.000	0.000
106	A	114	LYS	1	0.712	0.826	29.614	0.098	0.098	0.000	0.000	0.000	0.000
107	A	115	PRO	0	0.044	0.031	33.151	0.005	0.005	0.000	0.000	0.000	0.000
108	A	116	TYR	0	-0.023	-0.008	34.024	0.008	0.008	0.000	0.000	0.000	0.000
109	A	117	GLU	-1	-0.754	-0.834	33.578	-0.101	-0.101	0.000	0.000	0.000	0.000
110	A	118	SER	0	0.032	0.011	28.667	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	119	TYR	0	-0.073	-0.059	31.058	0.014	0.014	0.000	0.000	0.000	0.000
112	A	120	THR	0	-0.027	-0.016	28.951	-0.016	-0.016	0.000	0.000	0.000	0.000
113	A	121	GLY	0	-0.006	-0.008	31.234	0.010	0.010	0.000	0.000	0.000	0.000
114	A	122	GLN	0	-0.078	-0.047	32.889	-0.015	-0.015	0.000	0.000	0.000	0.000
115	A	123	ASN	0	-0.060	-0.049	34.112	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	124	VAL	0	-0.013	0.000	32.471	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	125	LYS	1	0.826	0.917	24.199	0.281	0.281	0.000	0.000	0.000	0.000
118	A	126	LEU	0	-0.067	-0.016	30.114	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	127	ARG	1	0.762	0.836	19.711	0.362	0.362	0.000	0.000	0.000	0.000
120	A	128	TYR	0	0.005	-0.030	25.945	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	129	PHE	0	-0.036	-0.016	19.668	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	130	LEU	0	-0.016	0.005	19.262	0.013	0.013	0.000	0.000	0.000	0.000
123	A	131	ARG	1	0.856	0.915	15.527	0.406	0.406	0.000	0.000	0.000	0.000
124	A	132	ALA	0	-0.017	-0.007	13.252	0.046	0.046	0.000	0.000	0.000	0.000
125	A	133	THR	0	-0.016	-0.011	11.910	-0.142	-0.142	0.000	0.000	0.000	0.000
126	A	134	ILE	0	-0.036	-0.017	6.842	0.139	0.139	0.000	0.000	0.000	0.000
127	A	135	SER	0	0.033	0.003	9.560	-0.215	-0.215	0.000	0.000	0.000	0.000
128	A	136	ARG	1	0.791	0.880	3.922	2.258	2.379	-0.001	-0.033	-0.088	0.000
129	A	137	ARG	1	0.868	0.936	8.683	0.486	0.486	0.000	0.000	0.000	0.000
130	A	138	LEU	0	-0.014	0.006	9.489	0.073	0.073	0.000	0.000	0.000	0.000
131	A	139	ASN	0	0.019	-0.001	7.544	0.327	0.327	0.000	0.000	0.000	0.000
132	A	140	ASP	-1	-0.771	-0.876	8.158	-1.309	-1.309	0.000	0.000	0.000	0.000
133	A	141	VAL	0	-0.056	-0.023	4.746	-0.372	-0.312	-0.001	-0.004	-0.055	0.000
134	A	142	VAL	0	0.015	0.009	7.779	0.323	0.323	0.000	0.000	0.000	0.000
135	A	143	LYS	1	0.831	0.906	10.542	0.482	0.482	0.000	0.000	0.000	0.000
136	A	144	GLU	-1	-0.762	-0.873	12.331	-0.381	-0.381	0.000	0.000	0.000	0.000
137	A	145	MET	0	-0.036	-0.015	15.713	0.002	0.002	0.000	0.000	0.000	0.000
138	A	146	ASP	-1	-0.791	-0.859	18.100	-0.293	-0.293	0.000	0.000	0.000	0.000
139	A	147	ILE	0	-0.062	-0.025	21.656	0.019	0.019	0.000	0.000	0.000	0.000
140	A	148	VAL	0	-0.015	-0.010	24.680	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	149	VAL	0	0.025	0.014	28.190	0.009	0.009	0.000	0.000	0.000	0.000
142	A	150	HIS	0	0.006	0.002	31.330	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	151	THR	0	0.025	-0.004	34.874	0.001	0.001	0.000	0.000	0.000	0.000
144	A	152	LEU	0	-0.025	-0.008	38.079	0.002	0.002	0.000	0.000	0.000	0.000
145	A	153	SER	0	-0.044	-0.022	41.117	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	154	THR	0	0.010	-0.002	44.708	0.002	0.002	0.000	0.000	0.000	0.000
147	A	155	TYR	0	0.002	-0.018	47.460	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	156	PRO	0	0.011	0.006	51.458	0.001	0.001	0.000	0.000	0.000	0.000
149	A	157	GLU	-1	-0.886	-0.932	52.174	-0.039	-0.039	0.000	0.000	0.000	0.000
150	A	158	LEU	0	-0.006	0.006	55.300	0.002	0.002	0.000	0.000	0.000	0.000
151	A	159	ASN	0	-0.078	-0.045	58.314	0.000	0.000	0.000	0.000	0.000	0.000
152	A	160	SER	0	0.004	-0.007	60.561	0.000	0.000	0.000	0.000	0.000	0.000
153	A	161	SER	0	-0.053	-0.030	61.167	0.000	0.000	0.000	0.000	0.000	0.000
154	A	162	ILE	0	-0.014	0.002	57.640	0.000	0.000	0.000	0.000	0.000	0.000
155	A	163	LYS	1	0.905	0.956	60.964	0.034	0.034	0.000	0.000	0.000	0.000
156	A	164	MET	0	-0.083	-0.014	57.065	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	165	GLU	-1	-0.821	-0.896	61.974	-0.037	-0.037	0.000	0.000	0.000	0.000
158	A	166	VAL	0	-0.068	-0.028	61.665	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	167	GLY	0	0.033	0.019	64.117	0.001	0.001	0.000	0.000	0.000	0.000
160	A	168	ILE	0	-0.044	-0.025	67.075	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	169	GLU	-1	-0.897	-0.949	70.609	-0.032	-0.032	0.000	0.000	0.000	0.000
162	A	170	ASP	-1	-0.907	-0.956	73.257	-0.028	-0.028	0.000	0.000	0.000	0.000
163	A	171	CYS	0	-0.077	-0.032	73.231	0.001	0.001	0.000	0.000	0.000	0.000
164	A	172	LEU	0	-0.028	-0.008	67.724	0.000	0.000	0.000	0.000	0.000	0.000
165	A	173	HIS	0	-0.043	-0.034	68.644	0.000	0.000	0.000	0.000	0.000	0.000
166	A	174	ILE	0	-0.005	-0.018	64.683	0.001	0.001	0.000	0.000	0.000	0.000
167	A	175	GLU	-1	-0.823	-0.925	65.077	-0.036	-0.036	0.000	0.000	0.000	0.000
168	A	176	PHE	0	-0.025	-0.015	56.643	0.000	0.000	0.000	0.000	0.000	0.000
169	A	177	GLU	-1	-0.775	-0.845	62.030	-0.034	-0.034	0.000	0.000	0.000	0.000
170	A	178	TYR	0	-0.046	-0.052	55.633	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	179	ASN	0	0.082	0.045	56.142	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	180	LYS	1	0.834	0.934	52.363	0.044	0.044	0.000	0.000	0.000	0.000
173	A	181	SER	0	0.068	0.033	54.698	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	182	LYS	1	0.894	0.948	50.054	0.051	0.051	0.000	0.000	0.000	0.000
175	A	183	TYR	0	0.000	-0.008	49.207	0.003	0.003	0.000	0.000	0.000	0.000
176	A	184	HIS	0	0.021	0.025	45.725	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	185	LEU	0	0.036	-0.004	40.046	0.002	0.002	0.000	0.000	0.000	0.000
178	A	186	LYS	1	0.924	0.953	40.759	0.057	0.057	0.000	0.000	0.000	0.000
179	A	187	ASP	-1	-0.820	-0.893	45.787	-0.042	-0.042	0.000	0.000	0.000	0.000
180	A	188	VAL	0	-0.018	-0.016	49.305	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	189	ILE	0	-0.009	-0.001	50.586	0.001	0.001	0.000	0.000	0.000	0.000
182	A	190	VAL	0	-0.029	-0.019	53.911	0.001	0.001	0.000	0.000	0.000	0.000
183	A	191	GLY	0	0.035	0.000	57.569	0.000	0.000	0.000	0.000	0.000	0.000
184	A	192	LYS	1	0.849	0.939	60.222	0.031	0.031	0.000	0.000	0.000	0.000
185	A	193	ILE	0	0.031	0.020	60.929	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	194	TYR	0	-0.020	-0.044	64.237	0.002	0.002	0.000	0.000	0.000	0.000
187	A	195	PHE	0	0.029	-0.003	66.077	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	196	LEU	0	0.005	0.006	69.488	0.001	0.001	0.000	0.000	0.000	0.000
189	A	197	SER	0	0.002	-0.027	71.716	0.001	0.001	0.000	0.000	0.000	0.000
190	A	198	VAL	0	-0.049	-0.009	71.158	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	199	GLU	-1	-0.813	-0.883	73.353	-0.028	-0.028	0.000	0.000	0.000	0.000
192	A	200	ILE	0	-0.063	-0.021	71.575	0.000	0.000	0.000	0.000	0.000	0.000
193	A	201	LYS	1	0.883	0.942	71.556	0.029	0.029	0.000	0.000	0.000	0.000
194	A	202	ILE	0	0.019	-0.001	65.579	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	203	LYS	1	0.866	0.932	62.691	0.041	0.041	0.000	0.000	0.000	0.000
196	A	204	HIS	0	-0.041	-0.040	57.150	0.001	0.001	0.000	0.000	0.000	0.000
197	A	205	MET	0	0.036	0.024	61.033	0.000	0.000	0.000	0.000	0.000	0.000
198	A	206	GLU	-1	-0.762	-0.808	53.986	-0.054	-0.054	0.000	0.000	0.000	0.000
199	A	207	ILE	0	0.001	0.015	54.595	0.000	0.000	0.000	0.000	0.000	0.000
200	A	208	ASH	0	-0.074	-0.087	50.836	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	209	ILE	0	-0.010	0.003	47.037	0.001	0.001	0.000	0.000	0.000	0.000
202	A	210	ILE	0	-0.042	-0.030	47.004	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	211	LYS	1	0.953	0.988	37.921	0.111	0.111	0.000	0.000	0.000	0.000
204	A	212	ARG	1	0.827	0.886	43.958	0.072	0.072	0.000	0.000	0.000	0.000
205	A	213	GLU	-1	-0.727	-0.831	36.995	-0.134	-0.134	0.000	0.000	0.000	0.000
206	A	214	THR	0	-0.022	-0.007	41.276	0.001	0.001	0.000	0.000	0.000	0.000
207	A	215	THR	0	-0.010	-0.010	36.247	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	216	GLY	0	0.017	0.018	39.282	0.003	0.003	0.000	0.000	0.000	0.000
209	A	217	THR	0	0.007	-0.022	35.226	-0.009	-0.009	0.000	0.000	0.000	0.000
210	A	218	GLY	0	0.048	0.031	37.864	0.002	0.002	0.000	0.000	0.000	0.000
211	A	219	PRO	0	-0.058	-0.025	39.267	0.004	0.004	0.000	0.000	0.000	0.000
212	A	220	ASN	0	-0.004	0.005	40.537	0.011	0.011	0.000	0.000	0.000	0.000
213	A	221	VAL	0	-0.006	-0.012	41.458	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	222	TYR	0	-0.007	0.005	39.101	0.001	0.001	0.000	0.000	0.000	0.000
215	A	223	HIS	0	0.006	-0.022	41.714	0.002	0.002	0.000	0.000	0.000	0.000
216	A	224	GLU	-1	-0.798	-0.884	39.305	-0.112	-0.112	0.000	0.000	0.000	0.000
217	A	225	ASN	0	-0.085	-0.035	42.106	0.005	0.005	0.000	0.000	0.000	0.000
218	A	226	ASP	-1	-0.843	-0.915	40.444	-0.097	-0.097	0.000	0.000	0.000	0.000
219	A	227	THR	0	-0.036	-0.029	43.464	0.004	0.004	0.000	0.000	0.000	0.000
220	A	228	ILE	0	-0.010	0.003	41.917	0.000	0.000	0.000	0.000	0.000	0.000
221	A	229	ALA	0	0.009	-0.001	45.039	0.002	0.002	0.000	0.000	0.000	0.000
222	A	230	LYS	1	0.801	0.881	48.270	0.055	0.055	0.000	0.000	0.000	0.000
223	A	231	TYR	0	-0.011	0.000	51.619	0.001	0.001	0.000	0.000	0.000	0.000
224	A	232	GLU	-1	-0.845	-0.933	54.602	-0.049	-0.049	0.000	0.000	0.000	0.000
225	A	233	ILE	0	-0.048	-0.028	57.322	0.001	0.001	0.000	0.000	0.000	0.000
226	A	234	MET	0	-0.031	-0.021	60.118	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	235	ASP	-1	-0.886	-0.941	63.001	-0.030	-0.030	0.000	0.000	0.000	0.000
228	A	236	GLY	0	0.022	0.009	66.272	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	237	ALA	0	-0.054	-0.029	69.106	0.001	0.001	0.000	0.000	0.000	0.000
230	A	238	PRO	0	-0.031	0.005	68.160	0.001	0.001	0.000	0.000	0.000	0.000
231	A	239	VAL	0	-0.018	-0.013	71.007	0.000	0.000	0.000	0.000	0.000	0.000
232	A	240	ARG	1	0.931	0.950	73.528	0.027	0.027	0.000	0.000	0.000	0.000
233	A	241	GLY	0	-0.035	0.003	73.765	0.001	0.001	0.000	0.000	0.000	0.000
234	A	242	GLU	-1	-0.872	-0.918	71.008	-0.027	-0.027	0.000	0.000	0.000	0.000
235	A	243	SER	0	-0.044	-0.044	67.608	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	244	ILE	0	0.011	0.007	62.717	0.001	0.001	0.000	0.000	0.000	0.000
237	A	245	PRO	0	-0.055	-0.014	62.187	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	246	ILE	0	0.004	0.006	56.728	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	247	ARG	1	0.940	0.961	55.851	0.033	0.033	0.000	0.000	0.000	0.000
240	A	248	LEU	0	0.035	0.021	51.535	0.000	0.000	0.000	0.000	0.000	0.000
241	A	249	PHE	0	0.010	0.000	49.065	0.000	0.000	0.000	0.000	0.000	0.000
242	A	250	LEU	0	0.031	0.013	46.061	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	251	ALA	0	-0.019	-0.011	44.044	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	252	GLY	0	-0.029	-0.008	42.728	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	253	TYR	0	-0.019	-0.001	42.381	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	254	GLU	-1	-0.833	-0.898	36.032	-0.093	-0.093	0.000	0.000	0.000	0.000
247	A	255	LEU	0	-0.018	-0.006	39.448	0.000	0.000	0.000	0.000	0.000	0.000
248	A	256	THR	0	-0.016	0.003	36.411	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	257	PRO	0	-0.015	-0.008	38.269	0.004	0.004	0.000	0.000	0.000	0.000
250	A	258	THR	0	0.016	-0.005	40.664	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	259	MET	0	-0.054	-0.009	35.702	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	260	ARG	1	0.937	0.967	41.115	0.078	0.078	0.000	0.000	0.000	0.000
253	A	261	ASP	-1	-0.854	-0.924	42.140	-0.089	-0.089	0.000	0.000	0.000	0.000
254	A	262	ILE	0	0.062	0.034	36.064	0.002	0.002	0.000	0.000	0.000	0.000
255	A	263	ASN	0	0.027	0.018	34.428	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	264	LYS	1	0.838	0.900	38.281	0.087	0.087	0.000	0.000	0.000	0.000
257	A	265	LYS	1	0.922	0.975	34.374	0.145	0.145	0.000	0.000	0.000	0.000
258	A	266	PHE	0	0.044	0.023	34.591	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	267	SER	0	-0.030	-0.006	39.190	0.005	0.005	0.000	0.000	0.000	0.000
260	A	268	VAL	0	-0.026	-0.001	38.047	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	269	ARG	1	0.815	0.866	41.390	0.081	0.081	0.000	0.000	0.000	0.000
262	A	270	TYR	0	0.045	0.020	40.321	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	271	TYR	0	-0.052	-0.051	46.861	0.002	0.002	0.000	0.000	0.000	0.000
264	A	272	LEU	0	0.027	0.039	50.376	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	273	ASN	0	-0.022	-0.033	52.657	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	274	LEU	0	0.007	0.011	54.415	0.000	0.000	0.000	0.000	0.000	0.000
267	A	275	VAL	0	-0.002	-0.010	55.489	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	276	LEU	0	0.037	0.015	58.635	0.001	0.001	0.000	0.000	0.000	0.000
269	A	277	ILE	0	-0.043	-0.021	59.091	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	278	ASP	-1	-0.693	-0.828	63.447	-0.037	-0.037	0.000	0.000	0.000	0.000
271	A	279	GLU	-1	-0.873	-0.942	66.870	-0.033	-0.033	0.000	0.000	0.000	0.000
272	A	280	GLU	-1	-0.884	-0.919	69.225	-0.034	-0.034	0.000	0.000	0.000	0.000
273	A	281	GLU	-1	-0.848	-0.904	63.273	-0.045	-0.045	0.000	0.000	0.000	0.000
274	A	282	ARG	1	0.789	0.888	64.208	0.035	0.035	0.000	0.000	0.000	0.000
275	A	283	ARG	1	0.794	0.870	59.238	0.048	0.048	0.000	0.000	0.000	0.000
276	A	284	TYR	0	-0.033	-0.023	62.159	0.000	0.000	0.000	0.000	0.000	0.000
277	A	285	PHE	0	0.007	-0.006	57.216	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	286	LYS	1	0.873	0.929	58.623	0.047	0.047	0.000	0.000	0.000	0.000
279	A	287	GLN	0	0.052	0.035	51.641	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	288	GLN	0	0.028	0.017	54.663	0.001	0.001	0.000	0.000	0.000	0.000
281	A	289	GLU	-1	-0.822	-0.850	48.703	-0.073	-0.073	0.000	0.000	0.000	0.000
282	A	290	VAL	0	-0.008	0.005	49.263	0.003	0.003	0.000	0.000	0.000	0.000
283	A	291	VAL	0	-0.067	-0.041	47.066	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	292	LEU	0	0.045	0.024	44.083	0.004	0.004	0.000	0.000	0.000	0.000
285	A	293	TRP	0	-0.013	-0.010	43.685	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	294	ARG	1	0.904	0.924	36.600	0.090	0.090	0.000	0.000	0.000	0.000
287	A	295	LYS	1	0.883	0.927	42.136	0.043	0.043	0.000	0.000	0.000	0.000
288	A	296	GLY	0	0.001	0.001	41.404	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	297	ASP	-1	-0.961	-0.965	39.607	-0.044	-0.044	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:SER)