FMO DATABASE

FMODB ID: MV6VZ

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	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	289
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4017127.661591
FMO2-HF: Nuclear repulsion	3899387.452
FMO2-HF: Total energy	-117740.209591
FMO2-MP2: Total energy	-118088.296993

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.
-7.853	-5.683	7.2	-3.793	-5.578	0.013

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 : -0.008 / q_NPA : -0.034

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	-0.934	-0.957	3.841	-2.519	-0.431	-0.024	-0.992	-1.072	-0.003
4	A	12	VAL	0	-0.018	-0.006	5.995	0.121	0.121	0.000	0.000	0.000	0.000
5	A	13	GLU	-1	-0.926	-0.963	9.497	-0.252	-0.252	0.000	0.000	0.000	0.000
6	A	14	ILE	0	-0.053	-0.028	12.602	0.018	0.018	0.000	0.000	0.000	0.000
7	A	15	LEU	0	-0.014	-0.003	15.544	0.006	0.006	0.000	0.000	0.000	0.000
8	A	16	LEU	0	-0.029	-0.012	18.680	0.009	0.009	0.000	0.000	0.000	0.000
9	A	17	ASN	0	0.010	-0.007	22.397	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	18	ASP	-1	-0.884	-0.948	25.068	-0.053	-0.053	0.000	0.000	0.000	0.000
11	A	19	ALA	0	-0.015	-0.003	22.656	0.000	0.000	0.000	0.000	0.000	0.000
12	A	20	GLU	-1	-0.973	-0.995	24.698	-0.072	-0.072	0.000	0.000	0.000	0.000
13	A	21	SER	0	0.012	0.015	26.708	0.006	0.006	0.000	0.000	0.000	0.000
14	A	22	ARG	1	0.844	0.948	27.003	0.066	0.066	0.000	0.000	0.000	0.000
15	A	23	LYS	1	0.815	0.908	29.311	0.044	0.044	0.000	0.000	0.000	0.000
16	A	24	ARG	1	0.951	0.971	22.694	0.088	0.088	0.000	0.000	0.000	0.000
17	A	25	ALA	0	-0.032	-0.024	28.962	0.005	0.005	0.000	0.000	0.000	0.000
18	A	26	GLU	-1	-0.932	-0.968	29.168	-0.060	-0.060	0.000	0.000	0.000	0.000
19	A	27	HIS	0	-0.034	-0.017	28.474	0.004	0.004	0.000	0.000	0.000	0.000
20	A	28	LYS	1	0.954	0.991	28.725	0.051	0.051	0.000	0.000	0.000	0.000
21	A	29	THR	0	0.006	-0.020	24.730	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	30	GLU	-1	-0.784	-0.886	26.052	-0.069	-0.069	0.000	0.000	0.000	0.000
23	A	31	ASP	-1	-0.828	-0.887	26.232	-0.069	-0.069	0.000	0.000	0.000	0.000
24	A	32	GLY	0	-0.048	-0.024	29.077	0.004	0.004	0.000	0.000	0.000	0.000
25	A	33	LYS	1	0.912	0.960	27.174	0.066	0.066	0.000	0.000	0.000	0.000
26	A	34	LYS	1	0.911	0.958	28.805	0.049	0.049	0.000	0.000	0.000	0.000
27	A	35	GLU	-1	-0.876	-0.929	22.733	-0.097	-0.097	0.000	0.000	0.000	0.000
28	A	36	LYS	1	0.904	0.952	25.802	0.065	0.065	0.000	0.000	0.000	0.000
29	A	37	TYR	0	0.032	0.019	22.653	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	38	PHE	0	0.003	-0.009	21.567	0.005	0.005	0.000	0.000	0.000	0.000
31	A	39	LEU	0	-0.010	0.009	26.468	0.000	0.000	0.000	0.000	0.000	0.000
32	A	40	PHE	0	-0.004	-0.024	26.125	0.000	0.000	0.000	0.000	0.000	0.000
33	A	41	TYR	0	-0.010	-0.013	31.243	0.001	0.001	0.000	0.000	0.000	0.000
34	A	42	ASP	-1	-0.764	-0.892	33.556	-0.039	-0.039	0.000	0.000	0.000	0.000
35	A	43	GLY	0	0.000	0.014	34.442	0.001	0.001	0.000	0.000	0.000	0.000
36	A	44	GLU	-1	-0.824	-0.909	32.047	-0.049	-0.049	0.000	0.000	0.000	0.000
37	A	45	THR	0	0.079	0.020	28.889	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	46	VAL	0	-0.045	-0.014	24.246	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	47	SER	0	0.026	0.011	24.469	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	48	GLY	0	0.042	0.017	21.800	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	49	LYS	1	0.875	0.948	18.135	0.090	0.090	0.000	0.000	0.000	0.000
42	A	50	VAL	0	-0.008	0.003	12.745	-0.018	-0.018	0.000	0.000	0.000	0.000
43	A	51	SER	0	0.025	-0.001	12.732	0.040	0.040	0.000	0.000	0.000	0.000
44	A	52	LEU	0	-0.012	-0.009	8.192	-0.075	-0.075	0.000	0.000	0.000	0.000
45	A	53	SER	0	0.035	0.020	7.532	0.193	0.193	0.000	0.000	0.000	0.000
46	A	54	LEU	0	-0.022	-0.012	5.373	-0.903	-0.903	0.000	0.000	0.000	0.000
47	A	55	LYS	1	0.912	0.965	1.972	2.726	0.696	6.510	-1.648	-2.832	0.009
48	A	56	ASN	0	-0.021	-0.035	4.302	-0.020	0.212	0.000	-0.056	-0.176	0.000
49	A	57	PRO	0	0.031	0.028	6.354	0.372	0.372	0.000	0.000	0.000	0.000
50	A	58	ASN	0	-0.006	0.012	9.135	0.010	0.010	0.000	0.000	0.000	0.000
51	A	59	LYS	1	0.907	0.937	2.231	-8.449	-7.064	0.712	-0.974	-1.123	0.007
52	A	60	ARG	1	0.909	0.997	7.513	-0.597	-0.597	0.000	0.000	0.000	0.000
53	A	61	LEU	0	-0.026	-0.021	3.878	0.551	0.845	0.003	-0.090	-0.208	0.000
54	A	62	GLU	-1	-0.901	-0.949	6.638	-0.065	-0.065	0.000	0.000	0.000	0.000
55	A	63	HIS	0	-0.024	-0.003	7.982	-0.177	-0.177	0.000	0.000	0.000	0.000
56	A	64	GLN	0	-0.019	-0.040	10.319	0.040	0.040	0.000	0.000	0.000	0.000
57	A	65	GLY	0	0.046	0.022	13.105	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	66	ILE	0	-0.026	-0.012	11.123	-0.033	-0.033	0.000	0.000	0.000	0.000
59	A	67	LYS	1	0.969	1.004	13.707	0.120	0.120	0.000	0.000	0.000	0.000
60	A	68	ILE	0	0.008	0.006	15.352	-0.024	-0.024	0.000	0.000	0.000	0.000
61	A	69	GLU	-1	-0.874	-0.952	17.873	-0.086	-0.086	0.000	0.000	0.000	0.000
62	A	70	PHE	0	-0.009	-0.012	20.438	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	71	ILE	0	0.052	0.030	20.883	0.005	0.005	0.000	0.000	0.000	0.000
64	A	72	GLY	0	0.006	0.004	24.421	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	73	GLN	0	-0.010	-0.018	23.525	0.003	0.003	0.000	0.000	0.000	0.000
66	A	74	ILE	0	-0.025	-0.028	28.119	0.000	0.000	0.000	0.000	0.000	0.000
67	A	75	GLU	-1	-0.784	-0.898	24.908	-0.078	-0.078	0.000	0.000	0.000	0.000
68	A	76	LEU	0	0.020	-0.002	29.253	0.002	0.002	0.000	0.000	0.000	0.000
69	A	77	TYR	0	0.016	-0.011	29.557	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	78	TYR	0	-0.030	-0.009	31.813	0.000	0.000	0.000	0.000	0.000	0.000
71	A	79	ASP	-1	-0.919	-0.962	31.866	-0.048	-0.048	0.000	0.000	0.000	0.000
72	A	80	ARG	1	0.769	0.893	25.485	0.068	0.068	0.000	0.000	0.000	0.000
73	A	81	GLY	0	-0.024	-0.024	25.251	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	82	ASN	0	-0.070	-0.025	25.423	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	83	HIS	0	0.005	0.003	22.483	0.007	0.007	0.000	0.000	0.000	0.000
76	A	84	HIS	0	0.026	0.014	27.317	0.003	0.003	0.000	0.000	0.000	0.000
77	A	85	GLU	-1	-0.890	-0.950	24.182	-0.071	-0.071	0.000	0.000	0.000	0.000
78	A	86	PHE	0	-0.086	-0.045	28.634	0.004	0.004	0.000	0.000	0.000	0.000
79	A	87	VAL	0	-0.018	0.013	28.094	0.003	0.003	0.000	0.000	0.000	0.000
80	A	88	SER	0	0.056	0.014	25.605	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	89	LEU	0	-0.069	-0.019	25.095	0.005	0.005	0.000	0.000	0.000	0.000
82	A	90	VAL	0	0.046	0.022	20.720	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	91	LYS	1	0.931	0.963	21.242	0.048	0.048	0.000	0.000	0.000	0.000
84	A	92	ASP	-1	-0.901	-0.957	18.858	-0.059	-0.059	0.000	0.000	0.000	0.000
85	A	93	LEU	0	-0.053	-0.036	15.921	0.006	0.006	0.000	0.000	0.000	0.000
86	A	94	ALA	0	-0.020	-0.008	14.807	0.016	0.016	0.000	0.000	0.000	0.000
87	A	95	ARG	1	0.956	0.978	16.653	-0.032	-0.032	0.000	0.000	0.000	0.000
88	A	96	PRO	0	0.008	0.000	14.852	0.012	0.012	0.000	0.000	0.000	0.000
89	A	97	GLY	0	0.002	0.006	13.618	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	98	GLU	-1	-0.885	-0.965	10.318	0.559	0.559	0.000	0.000	0.000	0.000
91	A	99	ILE	0	-0.048	0.005	8.654	-0.046	-0.046	0.000	0.000	0.000	0.000
92	A	100	THR	0	0.009	-0.016	9.113	0.281	0.281	0.000	0.000	0.000	0.000
93	A	101	GLN	0	0.013	-0.017	10.502	-0.021	-0.021	0.000	0.000	0.000	0.000
94	A	102	SER	0	0.011	0.022	10.009	-0.045	-0.045	0.000	0.000	0.000	0.000
95	A	103	GLN	0	0.005	0.005	11.287	0.087	0.087	0.000	0.000	0.000	0.000
96	A	104	ALA	0	0.027	0.017	13.113	-0.057	-0.057	0.000	0.000	0.000	0.000
97	A	105	PHE	0	-0.030	-0.012	12.696	0.032	0.032	0.000	0.000	0.000	0.000
98	A	106	ASP	-1	-0.803	-0.898	17.623	-0.073	-0.073	0.000	0.000	0.000	0.000
99	A	107	PHE	0	-0.064	-0.035	18.760	0.004	0.004	0.000	0.000	0.000	0.000
100	A	108	GLU	-1	-0.895	-0.970	22.229	-0.043	-0.043	0.000	0.000	0.000	0.000
101	A	109	PHE	0	-0.069	-0.021	21.917	0.004	0.004	0.000	0.000	0.000	0.000
102	A	110	THR	0	0.044	0.027	27.130	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	111	HIS	0	-0.036	-0.020	30.877	0.000	0.000	0.000	0.000	0.000	0.000
104	A	112	VAL	0	-0.008	0.006	28.060	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	113	GLU	-1	-0.913	-0.950	31.116	-0.037	-0.037	0.000	0.000	0.000	0.000
106	A	114	LYS	1	0.702	0.833	29.338	0.047	0.047	0.000	0.000	0.000	0.000
107	A	115	PRO	0	0.050	0.039	33.020	0.001	0.001	0.000	0.000	0.000	0.000
108	A	116	TYR	0	-0.018	-0.001	33.778	0.003	0.003	0.000	0.000	0.000	0.000
109	A	117	GLU	-1	-0.757	-0.824	33.764	-0.045	-0.045	0.000	0.000	0.000	0.000
110	A	118	SER	0	0.030	0.013	29.317	0.000	0.000	0.000	0.000	0.000	0.000
111	A	119	TYR	0	-0.070	-0.059	31.555	0.003	0.003	0.000	0.000	0.000	0.000
112	A	120	THR	0	-0.019	-0.006	29.614	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	121	GLY	0	-0.019	-0.014	31.978	0.002	0.002	0.000	0.000	0.000	0.000
114	A	122	GLN	0	-0.049	-0.013	33.643	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	123	ASN	0	-0.004	-0.017	34.713	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	124	VAL	0	-0.022	-0.005	32.687	0.000	0.000	0.000	0.000	0.000	0.000
117	A	125	LYS	1	0.867	0.931	25.188	0.074	0.074	0.000	0.000	0.000	0.000
118	A	126	LEU	0	-0.059	-0.013	30.226	0.000	0.000	0.000	0.000	0.000	0.000
119	A	127	ARG	1	0.792	0.872	20.202	0.095	0.095	0.000	0.000	0.000	0.000
120	A	128	TYR	0	0.004	-0.043	25.999	0.002	0.002	0.000	0.000	0.000	0.000
121	A	129	PHE	0	-0.032	-0.013	19.496	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	130	LEU	0	-0.015	0.006	19.149	0.004	0.004	0.000	0.000	0.000	0.000
123	A	131	ARG	1	0.890	0.942	15.443	0.103	0.103	0.000	0.000	0.000	0.000
124	A	132	ALA	0	-0.007	-0.004	13.059	0.009	0.009	0.000	0.000	0.000	0.000
125	A	133	THR	0	-0.012	-0.011	11.766	-0.023	-0.023	0.000	0.000	0.000	0.000
126	A	134	ILE	0	-0.038	-0.015	6.774	0.030	0.030	0.000	0.000	0.000	0.000
127	A	135	SER	0	0.048	0.019	9.447	-0.066	-0.066	0.000	0.000	0.000	0.000
128	A	136	ARG	1	0.900	0.945	3.479	0.675	0.813	0.000	-0.029	-0.109	0.000
129	A	137	ARG	1	0.889	0.962	8.101	0.041	0.041	0.000	0.000	0.000	0.000
130	A	138	LEU	0	-0.032	-0.007	8.906	0.027	0.027	0.000	0.000	0.000	0.000
131	A	139	ASN	0	0.069	0.014	8.078	0.141	0.141	0.000	0.000	0.000	0.000
132	A	140	ASP	-1	-0.852	-0.909	8.162	-0.423	-0.423	0.000	0.000	0.000	0.000
133	A	141	VAL	0	-0.051	-0.017	4.666	-0.124	-0.061	-0.001	-0.004	-0.058	0.000
134	A	142	VAL	0	0.026	0.013	7.689	0.044	0.044	0.000	0.000	0.000	0.000
135	A	143	LYS	1	0.936	0.976	10.806	0.248	0.248	0.000	0.000	0.000	0.000
136	A	144	GLU	-1	-0.813	-0.909	12.389	-0.115	-0.115	0.000	0.000	0.000	0.000
137	A	145	MET	0	-0.058	-0.024	16.156	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	146	ASP	-1	-0.787	-0.877	18.730	-0.089	-0.089	0.000	0.000	0.000	0.000
139	A	147	ILE	0	-0.073	-0.030	22.298	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	148	VAL	0	-0.015	-0.010	25.260	0.002	0.002	0.000	0.000	0.000	0.000
141	A	149	VAL	0	0.023	0.014	28.780	0.001	0.001	0.000	0.000	0.000	0.000
142	A	150	HIS	0	0.003	0.002	31.835	0.001	0.001	0.000	0.000	0.000	0.000
143	A	151	THR	0	0.034	0.004	35.460	0.001	0.001	0.000	0.000	0.000	0.000
144	A	152	LEU	0	-0.035	-0.012	38.522	0.001	0.001	0.000	0.000	0.000	0.000
145	A	153	SER	0	-0.044	-0.018	41.660	0.001	0.001	0.000	0.000	0.000	0.000
146	A	154	THR	0	-0.010	-0.013	45.196	0.000	0.000	0.000	0.000	0.000	0.000
147	A	155	TYR	0	0.032	-0.007	47.616	0.001	0.001	0.000	0.000	0.000	0.000
148	A	156	PRO	0	-0.002	0.008	52.014	0.000	0.000	0.000	0.000	0.000	0.000
149	A	157	GLU	-1	-0.885	-0.944	52.334	-0.023	-0.023	0.000	0.000	0.000	0.000
150	A	158	LEU	0	-0.010	0.008	55.692	0.001	0.001	0.000	0.000	0.000	0.000
151	A	159	ASN	0	-0.064	-0.046	58.810	0.000	0.000	0.000	0.000	0.000	0.000
152	A	160	SER	0	0.008	0.000	61.188	0.000	0.000	0.000	0.000	0.000	0.000
153	A	161	SER	0	-0.069	-0.021	61.826	0.000	0.000	0.000	0.000	0.000	0.000
154	A	162	ILE	0	-0.007	0.003	58.406	0.000	0.000	0.000	0.000	0.000	0.000
155	A	163	LYS	1	0.944	0.983	61.656	0.015	0.015	0.000	0.000	0.000	0.000
156	A	164	MET	0	-0.086	-0.020	58.029	0.000	0.000	0.000	0.000	0.000	0.000
157	A	165	GLU	-1	-0.824	-0.905	62.734	-0.015	-0.015	0.000	0.000	0.000	0.000
158	A	166	VAL	0	-0.091	-0.045	62.235	0.000	0.000	0.000	0.000	0.000	0.000
159	A	167	GLY	0	0.022	0.006	64.908	0.000	0.000	0.000	0.000	0.000	0.000
160	A	168	ILE	0	-0.041	-0.024	67.883	0.000	0.000	0.000	0.000	0.000	0.000
161	A	169	GLU	-1	-0.918	-0.955	71.385	-0.012	-0.012	0.000	0.000	0.000	0.000
162	A	170	ASP	-1	-0.905	-0.955	74.030	-0.012	-0.012	0.000	0.000	0.000	0.000
163	A	171	CYS	0	-0.029	-0.012	74.036	0.000	0.000	0.000	0.000	0.000	0.000
164	A	172	LEU	0	-0.049	-0.001	68.566	0.000	0.000	0.000	0.000	0.000	0.000
165	A	173	HIS	0	-0.052	-0.039	69.508	0.000	0.000	0.000	0.000	0.000	0.000
166	A	174	ILE	0	0.003	-0.005	65.108	0.000	0.000	0.000	0.000	0.000	0.000
167	A	175	GLU	-1	-0.831	-0.924	65.795	-0.015	-0.015	0.000	0.000	0.000	0.000
168	A	176	PHE	0	-0.042	-0.022	57.352	0.000	0.000	0.000	0.000	0.000	0.000
169	A	177	GLU	-1	-0.816	-0.912	62.726	-0.016	-0.016	0.000	0.000	0.000	0.000
170	A	178	TYR	0	-0.045	-0.032	56.514	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	179	ASN	0	0.087	0.039	56.525	0.000	0.000	0.000	0.000	0.000	0.000
172	A	180	LYS	1	0.858	0.940	52.899	0.023	0.023	0.000	0.000	0.000	0.000
173	A	181	SER	0	0.065	0.035	55.374	0.000	0.000	0.000	0.000	0.000	0.000
174	A	182	LYS	1	0.904	0.954	50.938	0.022	0.022	0.000	0.000	0.000	0.000
175	A	183	TYR	0	-0.007	0.002	49.744	0.001	0.001	0.000	0.000	0.000	0.000
176	A	184	HIS	0	0.038	0.033	46.192	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	185	LEU	0	0.039	-0.008	40.642	0.000	0.000	0.000	0.000	0.000	0.000
178	A	186	LYS	1	0.923	0.955	41.571	0.034	0.034	0.000	0.000	0.000	0.000
179	A	187	ASP	-1	-0.830	-0.900	46.227	-0.023	-0.023	0.000	0.000	0.000	0.000
180	A	188	VAL	0	-0.032	-0.023	49.777	0.000	0.000	0.000	0.000	0.000	0.000
181	A	189	ILE	0	-0.014	-0.011	51.306	0.001	0.001	0.000	0.000	0.000	0.000
182	A	190	VAL	0	-0.027	-0.015	54.457	0.000	0.000	0.000	0.000	0.000	0.000
183	A	191	GLY	0	0.031	-0.002	58.094	0.000	0.000	0.000	0.000	0.000	0.000
184	A	192	LYS	1	0.858	0.936	60.791	0.016	0.016	0.000	0.000	0.000	0.000
185	A	193	ILE	0	0.032	0.020	61.476	0.000	0.000	0.000	0.000	0.000	0.000
186	A	194	TYR	0	-0.016	-0.031	64.856	0.000	0.000	0.000	0.000	0.000	0.000
187	A	195	PHE	0	0.023	-0.002	67.046	0.000	0.000	0.000	0.000	0.000	0.000
188	A	196	LEU	0	0.013	0.014	69.969	0.000	0.000	0.000	0.000	0.000	0.000
189	A	197	SER	0	-0.032	-0.048	72.412	0.001	0.001	0.000	0.000	0.000	0.000
190	A	198	VAL	0	-0.041	-0.016	72.125	0.000	0.000	0.000	0.000	0.000	0.000
191	A	199	GLU	-1	-0.918	-0.934	74.050	-0.012	-0.012	0.000	0.000	0.000	0.000
192	A	200	ILE	0	-0.058	-0.019	72.215	0.000	0.000	0.000	0.000	0.000	0.000
193	A	201	LYS	1	0.984	0.986	71.898	0.013	0.013	0.000	0.000	0.000	0.000
194	A	202	ILE	0	0.019	-0.004	66.281	0.000	0.000	0.000	0.000	0.000	0.000
195	A	203	LYS	1	0.888	0.963	63.558	0.017	0.017	0.000	0.000	0.000	0.000
196	A	204	HIS	0	-0.046	-0.055	57.746	0.000	0.000	0.000	0.000	0.000	0.000
197	A	205	MET	0	0.030	0.020	61.728	0.000	0.000	0.000	0.000	0.000	0.000
198	A	206	GLU	-1	-0.788	-0.834	54.698	-0.023	-0.023	0.000	0.000	0.000	0.000
199	A	207	ILE	0	-0.006	0.012	55.269	0.000	0.000	0.000	0.000	0.000	0.000
200	A	208	ASH	0	-0.091	-0.091	51.561	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	209	ILE	0	-0.009	-0.003	47.681	0.000	0.000	0.000	0.000	0.000	0.000
202	A	210	ILE	0	-0.047	-0.033	47.754	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	211	LYS	1	0.978	1.000	38.372	0.040	0.040	0.000	0.000	0.000	0.000
204	A	212	ARG	1	0.828	0.894	44.748	0.026	0.026	0.000	0.000	0.000	0.000
205	A	213	GLU	-1	-0.747	-0.852	37.468	-0.043	-0.043	0.000	0.000	0.000	0.000
206	A	214	THR	0	-0.019	-0.007	41.766	0.001	0.001	0.000	0.000	0.000	0.000
207	A	215	THR	0	0.004	-0.001	36.314	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	216	GLY	0	0.012	0.015	39.234	0.001	0.001	0.000	0.000	0.000	0.000
209	A	217	THR	0	0.013	-0.017	35.252	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	218	GLY	0	0.025	0.020	37.859	0.001	0.001	0.000	0.000	0.000	0.000
211	A	219	PRO	0	-0.039	-0.024	39.247	0.001	0.001	0.000	0.000	0.000	0.000
212	A	220	ASN	0	-0.008	0.008	40.650	0.003	0.003	0.000	0.000	0.000	0.000
213	A	221	VAL	0	0.005	-0.005	41.436	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	222	TYR	0	-0.027	-0.003	39.165	0.000	0.000	0.000	0.000	0.000	0.000
215	A	223	HIS	0	-0.017	-0.032	41.869	0.000	0.000	0.000	0.000	0.000	0.000
216	A	224	GLU	-1	-0.884	-0.930	39.932	-0.036	-0.036	0.000	0.000	0.000	0.000
217	A	225	ASN	0	-0.045	-0.030	42.717	0.000	0.000	0.000	0.000	0.000	0.000
218	A	226	ASP	-1	-0.824	-0.905	41.256	-0.036	-0.036	0.000	0.000	0.000	0.000
219	A	227	THR	0	-0.072	-0.047	44.249	0.001	0.001	0.000	0.000	0.000	0.000
220	A	228	ILE	0	-0.001	0.008	42.707	0.000	0.000	0.000	0.000	0.000	0.000
221	A	229	ALA	0	0.006	-0.002	45.699	0.000	0.000	0.000	0.000	0.000	0.000
222	A	230	LYS	1	0.941	0.974	48.883	0.026	0.026	0.000	0.000	0.000	0.000
223	A	231	TYR	0	-0.016	0.005	52.239	0.000	0.000	0.000	0.000	0.000	0.000
224	A	232	GLU	-1	-0.925	-0.975	55.122	-0.021	-0.021	0.000	0.000	0.000	0.000
225	A	233	ILE	0	-0.042	-0.028	57.905	0.000	0.000	0.000	0.000	0.000	0.000
226	A	234	MET	0	-0.039	-0.026	60.068	0.000	0.000	0.000	0.000	0.000	0.000
227	A	235	ASP	-1	-0.868	-0.912	63.534	-0.015	-0.015	0.000	0.000	0.000	0.000
228	A	236	GLY	0	0.031	0.003	66.814	0.000	0.000	0.000	0.000	0.000	0.000
229	A	237	ALA	0	-0.097	-0.059	69.686	0.001	0.001	0.000	0.000	0.000	0.000
230	A	238	PRO	0	-0.015	0.010	68.830	0.000	0.000	0.000	0.000	0.000	0.000
231	A	239	VAL	0	-0.042	-0.032	71.604	0.000	0.000	0.000	0.000	0.000	0.000
232	A	240	ARG	1	0.986	0.979	74.137	0.012	0.012	0.000	0.000	0.000	0.000
233	A	241	GLY	0	-0.043	-0.004	74.376	0.000	0.000	0.000	0.000	0.000	0.000
234	A	242	GLU	-1	-0.852	-0.900	71.518	-0.014	-0.014	0.000	0.000	0.000	0.000
235	A	243	SER	0	-0.039	-0.028	68.342	0.000	0.000	0.000	0.000	0.000	0.000
236	A	244	ILE	0	0.020	0.007	63.456	0.000	0.000	0.000	0.000	0.000	0.000
237	A	245	PRO	0	-0.072	-0.024	62.706	0.000	0.000	0.000	0.000	0.000	0.000
238	A	246	ILE	0	0.027	0.020	57.293	0.000	0.000	0.000	0.000	0.000	0.000
239	A	247	ARG	1	0.943	0.957	56.221	0.019	0.019	0.000	0.000	0.000	0.000
240	A	248	LEU	0	0.025	0.017	51.997	0.000	0.000	0.000	0.000	0.000	0.000
241	A	249	PHE	0	0.013	-0.001	49.395	0.000	0.000	0.000	0.000	0.000	0.000
242	A	250	LEU	0	0.020	0.008	46.573	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	251	ALA	0	-0.018	-0.012	44.477	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	252	GLY	0	-0.035	-0.007	43.145	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	253	TYR	0	-0.013	0.002	42.817	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	254	GLU	-1	-0.903	-0.951	36.853	-0.044	-0.044	0.000	0.000	0.000	0.000
247	A	255	LEU	0	-0.044	-0.022	40.002	0.001	0.001	0.000	0.000	0.000	0.000
248	A	256	THR	0	-0.025	-0.009	37.390	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	257	PRO	0	-0.011	-0.006	38.844	0.002	0.002	0.000	0.000	0.000	0.000
250	A	258	THR	0	0.029	0.008	41.295	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	259	MET	0	-0.056	-0.010	36.670	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	260	ARG	1	0.970	0.984	41.440	0.027	0.027	0.000	0.000	0.000	0.000
253	A	261	ASP	-1	-0.903	-0.971	42.077	-0.029	-0.029	0.000	0.000	0.000	0.000
254	A	262	ILE	0	0.033	0.027	36.042	0.001	0.001	0.000	0.000	0.000	0.000
255	A	263	ASN	0	0.041	0.023	34.442	0.001	0.001	0.000	0.000	0.000	0.000
256	A	264	LYS	1	0.866	0.927	38.200	0.028	0.028	0.000	0.000	0.000	0.000
257	A	265	LYS	1	0.934	0.983	34.335	0.041	0.041	0.000	0.000	0.000	0.000
258	A	266	PHE	0	0.053	0.023	34.874	0.000	0.000	0.000	0.000	0.000	0.000
259	A	267	SER	0	-0.035	-0.003	39.214	0.001	0.001	0.000	0.000	0.000	0.000
260	A	268	VAL	0	-0.006	0.009	38.626	0.000	0.000	0.000	0.000	0.000	0.000
261	A	269	ARG	1	0.808	0.874	41.852	0.027	0.027	0.000	0.000	0.000	0.000
262	A	270	TYR	0	0.047	0.023	41.211	0.000	0.000	0.000	0.000	0.000	0.000
263	A	271	TYR	0	-0.025	-0.025	47.593	0.001	0.001	0.000	0.000	0.000	0.000
264	A	272	LEU	0	0.025	0.037	51.145	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	273	ASN	0	-0.004	-0.020	53.348	0.001	0.001	0.000	0.000	0.000	0.000
266	A	274	LEU	0	0.007	0.012	55.178	0.000	0.000	0.000	0.000	0.000	0.000
267	A	275	VAL	0	-0.004	-0.011	56.277	0.000	0.000	0.000	0.000	0.000	0.000
268	A	276	LEU	0	0.042	0.017	59.386	0.000	0.000	0.000	0.000	0.000	0.000
269	A	277	ILE	0	-0.042	-0.024	59.979	0.000	0.000	0.000	0.000	0.000	0.000
270	A	278	ASP	-1	-0.733	-0.868	64.198	-0.015	-0.015	0.000	0.000	0.000	0.000
271	A	279	GLU	-1	-0.914	-0.972	67.618	-0.013	-0.013	0.000	0.000	0.000	0.000
272	A	280	GLU	-1	-0.961	-0.966	69.967	-0.013	-0.013	0.000	0.000	0.000	0.000
273	A	281	GLU	-1	-0.900	-0.965	64.250	-0.017	-0.017	0.000	0.000	0.000	0.000
274	A	282	ARG	1	0.889	0.960	65.017	0.014	0.014	0.000	0.000	0.000	0.000
275	A	283	ARG	1	0.831	0.908	59.712	0.018	0.018	0.000	0.000	0.000	0.000
276	A	284	TYR	0	-0.039	-0.008	62.963	0.000	0.000	0.000	0.000	0.000	0.000
277	A	285	PHE	0	-0.001	-0.007	57.595	0.000	0.000	0.000	0.000	0.000	0.000
278	A	286	LYS	1	0.920	0.962	59.401	0.018	0.018	0.000	0.000	0.000	0.000
279	A	287	GLN	0	0.056	0.044	52.153	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	288	GLN	0	0.020	0.000	55.409	0.000	0.000	0.000	0.000	0.000	0.000
281	A	289	GLU	-1	-0.854	-0.890	48.917	-0.026	-0.026	0.000	0.000	0.000	0.000
282	A	290	VAL	0	-0.010	0.005	49.882	0.001	0.001	0.000	0.000	0.000	0.000
283	A	291	VAL	0	-0.059	-0.035	47.450	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	292	LEU	0	0.038	0.018	44.773	0.001	0.001	0.000	0.000	0.000	0.000
285	A	293	TRP	0	-0.011	-0.007	44.314	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	294	ARG	1	0.887	0.908	36.872	0.043	0.043	0.000	0.000	0.000	0.000
287	A	295	LYS	1	0.889	0.935	42.690	0.026	0.026	0.000	0.000	0.000	0.000
288	A	296	GLY	0	-0.006	-0.001	41.812	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	297	ASP	-1	-0.960	-0.967	39.922	-0.035	-0.035	0.000	0.000	0.000	0.000

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