FMO DATABASE

FMODB ID: 3QL2L

Calculation Name: 3M7M-X-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3M7M

Chain ID: X

ChEMBL ID:

UniProt ID: P0A6Y5

Base Structure: X-ray

Registration Date: 2023-06-19

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	231
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2867306.429548
FMO2-HF: Nuclear repulsion	2776724.465695
FMO2-HF: Total energy	-90581.963853
FMO2-MP2: Total energy	-90846.624011

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(X:2:ILE)

Summations of interaction energy for fragment #1(X:2:ILE)

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.
-4.576	-0.839	-0.045	-1.998	-1.695	-0.007

Interaction energy analysis for fragmet #1(X:2:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.064 / q_NPA : -0.046

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	X	4	PRO	0	0.008	0.012	3.821	-1.932	1.805	-0.045	-1.998	-1.695	-0.007
4	X	5	GLN	0	0.010	-0.019	6.694	-0.008	-0.008	0.000	0.000	0.000	0.000
5	X	6	HIS	0	0.023	0.034	9.547	-0.020	-0.020	0.000	0.000	0.000	0.000
6	X	7	ASP	-1	-0.756	-0.825	12.574	-0.261	-0.261	0.000	0.000	0.000	0.000
7	X	8	GLN	0	-0.015	-0.025	8.658	-0.105	-0.105	0.000	0.000	0.000	0.000
8	X	9	LEU	0	-0.034	-0.009	14.467	0.020	0.020	0.000	0.000	0.000	0.000
9	X	10	HIS	0	0.003	-0.015	10.798	0.050	0.050	0.000	0.000	0.000	0.000
10	X	11	ARG	1	0.845	0.928	15.517	0.368	0.368	0.000	0.000	0.000	0.000
11	X	12	TYR	0	0.035	0.014	16.430	-0.053	-0.053	0.000	0.000	0.000	0.000
12	X	13	LEU	0	-0.020	-0.010	18.313	0.039	0.039	0.000	0.000	0.000	0.000
13	X	14	PHE	0	0.020	-0.006	20.607	-0.024	-0.024	0.000	0.000	0.000	0.000
14	X	15	GLU	-1	-0.747	-0.846	21.368	-0.241	-0.241	0.000	0.000	0.000	0.000
15	X	16	ASN	0	-0.107	-0.057	23.989	0.012	0.012	0.000	0.000	0.000	0.000
16	X	17	PHE	0	-0.048	-0.036	25.847	0.009	0.009	0.000	0.000	0.000	0.000
17	X	18	ALA	0	-0.060	-0.007	27.299	0.010	0.010	0.000	0.000	0.000	0.000
18	X	19	VAL	0	0.059	0.022	25.665	0.011	0.011	0.000	0.000	0.000	0.000
19	X	20	ARG	1	0.827	0.917	22.935	0.213	0.213	0.000	0.000	0.000	0.000
20	X	21	GLY	0	0.032	-0.004	21.807	0.024	0.024	0.000	0.000	0.000	0.000
21	X	22	GLU	-1	-0.855	-0.943	19.145	-0.285	-0.285	0.000	0.000	0.000	0.000
22	X	23	LEU	0	0.032	0.032	15.332	0.031	0.031	0.000	0.000	0.000	0.000
23	X	24	VAL	0	-0.021	-0.018	17.302	-0.040	-0.040	0.000	0.000	0.000	0.000
24	X	25	THR	0	-0.021	0.013	15.771	0.021	0.021	0.000	0.000	0.000	0.000
25	X	26	VAL	0	0.010	-0.017	17.641	-0.010	-0.010	0.000	0.000	0.000	0.000
26	X	27	SER	0	0.046	0.026	18.659	0.028	0.028	0.000	0.000	0.000	0.000
27	X	28	GLU	-1	-0.925	-0.969	15.369	0.022	0.022	0.000	0.000	0.000	0.000
28	X	29	THR	0	-0.043	-0.052	19.251	0.028	0.028	0.000	0.000	0.000	0.000
29	X	30	LEU	0	-0.017	-0.028	21.246	0.015	0.015	0.000	0.000	0.000	0.000
30	X	31	GLN	0	-0.022	0.012	19.282	0.019	0.019	0.000	0.000	0.000	0.000
31	X	32	GLN	0	-0.030	-0.031	19.777	0.013	0.013	0.000	0.000	0.000	0.000
32	X	33	ILE	0	-0.056	-0.019	24.823	0.005	0.005	0.000	0.000	0.000	0.000
33	X	34	LEU	0	-0.033	-0.027	27.181	0.003	0.003	0.000	0.000	0.000	0.000
34	X	35	GLU	-1	-0.921	-0.946	25.693	0.040	0.040	0.000	0.000	0.000	0.000
35	X	36	ASN	0	-0.088	-0.043	29.302	0.002	0.002	0.000	0.000	0.000	0.000
36	X	37	HIS	0	-0.087	-0.037	31.875	-0.001	-0.001	0.000	0.000	0.000	0.000
37	X	38	ASP	-1	-0.920	-0.942	34.055	0.008	0.008	0.000	0.000	0.000	0.000
38	X	39	TYR	0	-0.007	-0.016	32.470	-0.004	-0.004	0.000	0.000	0.000	0.000
39	X	40	PRO	0	0.071	0.025	35.319	0.002	0.002	0.000	0.000	0.000	0.000
40	X	41	GLN	0	0.021	0.006	31.224	-0.003	-0.003	0.000	0.000	0.000	0.000
41	X	42	PRO	0	0.130	0.064	34.407	-0.003	-0.003	0.000	0.000	0.000	0.000
42	X	43	VAL	0	0.001	-0.012	34.905	-0.005	-0.005	0.000	0.000	0.000	0.000
43	X	44	LYS	1	0.854	0.931	30.655	0.010	0.010	0.000	0.000	0.000	0.000
44	X	45	ASN	0	0.002	0.002	30.547	-0.001	-0.001	0.000	0.000	0.000	0.000
45	X	46	VAL	0	0.084	0.048	31.116	-0.008	-0.008	0.000	0.000	0.000	0.000
46	X	47	LEU	0	-0.019	0.006	30.221	-0.007	-0.007	0.000	0.000	0.000	0.000
47	X	48	ALA	0	0.028	0.020	26.955	-0.009	-0.009	0.000	0.000	0.000	0.000
48	X	49	GLU	-1	-0.885	-0.967	27.361	-0.101	-0.101	0.000	0.000	0.000	0.000
49	X	50	LEU	0	-0.019	-0.009	28.917	-0.009	-0.009	0.000	0.000	0.000	0.000
50	X	51	LEU	0	-0.037	-0.002	23.745	-0.008	-0.008	0.000	0.000	0.000	0.000
51	X	52	VAL	0	-0.001	0.006	23.314	-0.012	-0.012	0.000	0.000	0.000	0.000
52	X	53	ALA	0	0.071	0.024	25.155	-0.014	-0.014	0.000	0.000	0.000	0.000
53	X	54	THR	0	-0.052	-0.039	27.449	-0.003	-0.003	0.000	0.000	0.000	0.000
54	X	55	SER	0	0.015	0.006	21.935	-0.011	-0.011	0.000	0.000	0.000	0.000
55	X	56	LEU	0	0.010	0.015	22.243	-0.016	-0.016	0.000	0.000	0.000	0.000
56	X	57	LEU	0	0.062	0.021	24.619	-0.002	-0.002	0.000	0.000	0.000	0.000
57	X	58	THR	0	-0.080	-0.034	24.823	0.006	0.006	0.000	0.000	0.000	0.000
58	X	59	ALA	0	-0.083	-0.013	21.625	0.000	0.000	0.000	0.000	0.000	0.000
59	X	60	THR	0	-0.059	-0.043	23.451	-0.012	-0.012	0.000	0.000	0.000	0.000
60	X	61	LEU	0	0.010	0.012	26.035	0.010	0.010	0.000	0.000	0.000	0.000
61	X	62	LYS	1	0.925	0.965	26.724	0.162	0.162	0.000	0.000	0.000	0.000
62	X	63	PHE	0	-0.051	-0.046	27.799	0.012	0.012	0.000	0.000	0.000	0.000
63	X	64	ASP	-1	-0.865	-0.923	26.711	-0.138	-0.138	0.000	0.000	0.000	0.000
64	X	65	GLY	0	-0.043	-0.005	28.444	0.012	0.012	0.000	0.000	0.000	0.000
65	X	66	ASP	-1	-0.930	-0.967	28.929	-0.086	-0.086	0.000	0.000	0.000	0.000
66	X	67	ILE	0	0.007	0.002	28.837	0.002	0.002	0.000	0.000	0.000	0.000
67	X	68	THR	0	-0.078	-0.032	31.129	0.001	0.001	0.000	0.000	0.000	0.000
68	X	69	VAL	0	0.068	0.046	31.160	0.000	0.000	0.000	0.000	0.000	0.000
69	X	70	GLN	0	-0.010	-0.024	33.715	0.001	0.001	0.000	0.000	0.000	0.000
70	X	71	LEU	0	0.034	0.038	35.786	-0.002	-0.002	0.000	0.000	0.000	0.000
71	X	72	GLN	0	-0.018	-0.023	38.479	0.003	0.003	0.000	0.000	0.000	0.000
72	X	73	GLY	0	0.066	0.007	42.110	-0.001	-0.001	0.000	0.000	0.000	0.000
73	X	74	ASP	-1	-0.904	-0.874	45.291	-0.033	-0.033	0.000	0.000	0.000	0.000
74	X	75	GLY	0	0.058	0.065	44.936	0.002	0.002	0.000	0.000	0.000	0.000
75	X	76	PRO	0	-0.033	-0.017	43.705	0.001	0.001	0.000	0.000	0.000	0.000
76	X	77	MET	0	-0.016	0.011	38.111	0.003	0.003	0.000	0.000	0.000	0.000
77	X	78	ASN	0	0.009	0.017	42.360	-0.002	-0.002	0.000	0.000	0.000	0.000
78	X	79	LEU	0	-0.067	-0.052	38.864	-0.002	-0.002	0.000	0.000	0.000	0.000
79	X	80	ALA	0	0.030	0.017	35.411	0.003	0.003	0.000	0.000	0.000	0.000
80	X	81	VAL	0	-0.022	-0.002	34.330	-0.003	-0.003	0.000	0.000	0.000	0.000
81	X	82	ILE	0	0.038	0.034	27.769	0.006	0.006	0.000	0.000	0.000	0.000
82	X	83	ASN	0	-0.061	-0.043	30.145	0.006	0.006	0.000	0.000	0.000	0.000
83	X	84	GLY	0	0.102	0.032	27.002	0.002	0.002	0.000	0.000	0.000	0.000
84	X	85	ASN	0	0.002	0.005	24.755	-0.006	-0.006	0.000	0.000	0.000	0.000
85	X	86	ASN	0	0.010	0.002	24.940	-0.001	-0.001	0.000	0.000	0.000	0.000
86	X	87	ASN	0	-0.102	-0.060	21.588	-0.032	-0.032	0.000	0.000	0.000	0.000
87	X	88	GLN	0	0.049	0.013	19.814	0.004	0.004	0.000	0.000	0.000	0.000
88	X	89	GLN	0	-0.028	-0.010	21.310	0.010	0.010	0.000	0.000	0.000	0.000
89	X	90	MET	0	-0.024	-0.008	23.162	0.014	0.014	0.000	0.000	0.000	0.000
90	X	91	ARG	1	0.854	0.922	25.056	0.055	0.055	0.000	0.000	0.000	0.000
91	X	92	GLY	0	0.055	0.024	27.869	-0.007	-0.007	0.000	0.000	0.000	0.000
92	X	93	VAL	0	-0.065	-0.016	30.980	0.007	0.007	0.000	0.000	0.000	0.000
93	X	94	ALA	0	0.078	0.041	33.954	-0.005	-0.005	0.000	0.000	0.000	0.000
94	X	95	ARG	1	0.828	0.915	36.482	0.028	0.028	0.000	0.000	0.000	0.000
95	X	96	VAL	0	0.031	0.021	39.434	-0.002	-0.002	0.000	0.000	0.000	0.000
96	X	97	GLN	0	-0.082	-0.046	42.064	0.004	0.004	0.000	0.000	0.000	0.000
97	X	98	GLY	0	-0.020	-0.023	45.216	0.001	0.001	0.000	0.000	0.000	0.000
98	X	99	GLU	-1	-0.944	-0.967	45.634	-0.011	-0.011	0.000	0.000	0.000	0.000
99	X	100	ILE	0	-0.024	-0.026	40.608	-0.003	-0.003	0.000	0.000	0.000	0.000
100	X	101	PRO	0	-0.018	-0.012	43.193	0.001	0.001	0.000	0.000	0.000	0.000
101	X	102	GLU	-1	-0.871	-0.937	41.582	-0.017	-0.017	0.000	0.000	0.000	0.000
102	X	103	ASN	0	-0.114	-0.050	39.214	-0.003	-0.003	0.000	0.000	0.000	0.000
103	X	104	ALA	0	-0.019	-0.005	40.469	-0.002	-0.002	0.000	0.000	0.000	0.000
104	X	105	ASP	-1	-0.739	-0.853	39.231	-0.049	-0.049	0.000	0.000	0.000	0.000
105	X	106	LEU	0	0.058	0.032	36.870	0.003	0.003	0.000	0.000	0.000	0.000
106	X	107	LYS	1	0.877	0.921	39.934	0.057	0.057	0.000	0.000	0.000	0.000
107	X	108	THR	0	-0.094	-0.056	43.314	0.004	0.004	0.000	0.000	0.000	0.000
108	X	109	LEU	0	-0.104	-0.064	37.790	0.003	0.003	0.000	0.000	0.000	0.000
109	X	110	VAL	0	-0.049	-0.026	39.703	0.002	0.002	0.000	0.000	0.000	0.000
110	X	111	GLY	0	-0.060	-0.055	42.912	0.001	0.001	0.000	0.000	0.000	0.000
111	X	112	ASN	0	-0.034	-0.069	45.489	-0.002	-0.002	0.000	0.000	0.000	0.000
112	X	113	GLY	0	-0.051	-0.038	44.446	-0.001	-0.001	0.000	0.000	0.000	0.000
113	X	114	TYR	0	0.000	0.011	42.360	0.001	0.001	0.000	0.000	0.000	0.000
114	X	115	VAL	0	0.034	0.019	35.538	0.001	0.001	0.000	0.000	0.000	0.000
115	X	116	VAL	0	-0.109	-0.047	38.315	0.000	0.000	0.000	0.000	0.000	0.000
116	X	117	ILE	0	0.030	0.013	33.315	-0.002	-0.002	0.000	0.000	0.000	0.000
117	X	118	THR	0	-0.041	-0.011	35.587	0.002	0.002	0.000	0.000	0.000	0.000
118	X	119	ILE	0	0.051	0.022	32.103	-0.002	-0.002	0.000	0.000	0.000	0.000
119	X	120	THR	0	-0.069	-0.054	34.043	0.007	0.007	0.000	0.000	0.000	0.000
120	X	121	PRO	0	0.025	0.008	32.743	0.001	0.001	0.000	0.000	0.000	0.000
121	X	122	SER	0	0.033	-0.024	31.809	0.005	0.005	0.000	0.000	0.000	0.000
122	X	123	GLU	-1	-1.030	-0.982	34.013	-0.059	-0.059	0.000	0.000	0.000	0.000
123	X	124	GLY	0	0.059	0.026	36.806	-0.002	-0.002	0.000	0.000	0.000	0.000
124	X	125	GLU	-1	-0.956	-0.938	38.762	-0.069	-0.069	0.000	0.000	0.000	0.000
125	X	126	ARG	1	0.864	0.926	37.962	0.058	0.058	0.000	0.000	0.000	0.000
126	X	127	TYR	0	-0.025	-0.043	35.541	-0.001	-0.001	0.000	0.000	0.000	0.000
127	X	128	GLN	0	-0.001	-0.001	37.580	-0.003	-0.003	0.000	0.000	0.000	0.000
128	X	129	GLY	0	0.070	0.044	38.005	0.000	0.000	0.000	0.000	0.000	0.000
129	X	130	VAL	0	-0.089	-0.045	39.000	0.001	0.001	0.000	0.000	0.000	0.000
130	X	131	VAL	0	0.067	0.036	37.211	0.001	0.001	0.000	0.000	0.000	0.000
131	X	132	GLY	0	0.018	0.007	40.694	0.002	0.002	0.000	0.000	0.000	0.000
132	X	133	LEU	0	0.024	0.013	39.493	-0.004	-0.004	0.000	0.000	0.000	0.000
133	X	134	GLU	-1	-0.917	-0.965	42.237	-0.052	-0.052	0.000	0.000	0.000	0.000
134	X	135	GLY	0	0.003	0.017	40.170	0.002	0.002	0.000	0.000	0.000	0.000
135	X	136	ASP	-1	-0.937	-0.974	38.665	-0.069	-0.069	0.000	0.000	0.000	0.000
136	X	137	THR	0	-0.029	-0.015	33.578	0.000	0.000	0.000	0.000	0.000	0.000
137	X	138	LEU	0	0.054	0.060	32.104	-0.002	-0.002	0.000	0.000	0.000	0.000
138	X	139	ALA	0	0.002	-0.015	31.030	-0.003	-0.003	0.000	0.000	0.000	0.000
139	X	140	ALA	0	0.034	0.018	32.572	-0.004	-0.004	0.000	0.000	0.000	0.000
140	X	141	ASP	-1	-0.860	-0.944	35.652	-0.074	-0.074	0.000	0.000	0.000	0.000
141	X	142	LEU	0	-0.009	-0.004	31.510	0.000	0.000	0.000	0.000	0.000	0.000
142	X	143	GLU	-1	-0.770	-0.848	31.941	-0.125	-0.125	0.000	0.000	0.000	0.000
143	X	144	ASP	-1	-0.831	-0.903	34.442	-0.076	-0.076	0.000	0.000	0.000	0.000
144	X	145	TYR	0	-0.092	-0.082	36.114	0.005	0.005	0.000	0.000	0.000	0.000
145	X	146	PHE	0	-0.010	-0.044	32.412	0.001	0.001	0.000	0.000	0.000	0.000
146	X	147	MET	0	-0.018	0.007	36.183	-0.001	-0.001	0.000	0.000	0.000	0.000
147	X	148	ARG	1	0.743	0.852	38.298	0.075	0.075	0.000	0.000	0.000	0.000
148	X	149	SER	0	-0.024	-0.016	40.133	0.002	0.002	0.000	0.000	0.000	0.000
149	X	150	GLU	-1	-0.919	-0.934	35.881	-0.097	-0.097	0.000	0.000	0.000	0.000
150	X	151	GLU	-1	-1.003	-0.975	38.080	-0.082	-0.082	0.000	0.000	0.000	0.000
151	X	152	LEU	0	-0.058	-0.021	31.090	-0.003	-0.003	0.000	0.000	0.000	0.000
152	X	153	PRO	0	-0.001	-0.007	33.430	-0.001	-0.001	0.000	0.000	0.000	0.000
153	X	154	THR	0	0.023	-0.005	29.223	-0.014	-0.014	0.000	0.000	0.000	0.000
154	X	155	ARG	1	0.772	0.855	29.017	0.135	0.135	0.000	0.000	0.000	0.000
155	X	156	LEU	0	-0.028	-0.015	27.555	-0.016	-0.016	0.000	0.000	0.000	0.000
156	X	157	PHE	0	0.002	-0.015	25.130	0.012	0.012	0.000	0.000	0.000	0.000
157	X	158	ILE	0	0.011	0.013	25.117	-0.018	-0.018	0.000	0.000	0.000	0.000
158	X	159	ARG	1	0.820	0.929	23.581	0.163	0.163	0.000	0.000	0.000	0.000
159	X	160	THR	0	0.019	-0.006	24.645	-0.006	-0.006	0.000	0.000	0.000	0.000
160	X	161	GLY	0	-0.020	-0.011	25.481	0.005	0.005	0.000	0.000	0.000	0.000
161	X	162	ASP	-1	-0.908	-0.957	24.845	-0.028	-0.028	0.000	0.000	0.000	0.000
162	X	163	VAL	0	0.030	0.021	18.433	-0.001	-0.001	0.000	0.000	0.000	0.000
163	X	164	ASP	-1	-0.908	-0.952	18.642	0.098	0.098	0.000	0.000	0.000	0.000
164	X	165	GLY	0	-0.077	-0.032	22.210	0.014	0.014	0.000	0.000	0.000	0.000
165	X	166	LYS	1	0.850	0.925	19.720	-0.086	-0.086	0.000	0.000	0.000	0.000
166	X	167	PRO	0	0.061	0.030	23.814	-0.008	-0.008	0.000	0.000	0.000	0.000
167	X	168	ALA	0	-0.052	-0.026	21.017	0.001	0.001	0.000	0.000	0.000	0.000
168	X	169	ALA	0	0.022	-0.016	21.751	0.005	0.005	0.000	0.000	0.000	0.000
169	X	170	GLY	0	0.063	0.026	20.586	-0.019	-0.019	0.000	0.000	0.000	0.000
170	X	171	GLY	0	-0.032	-0.040	20.849	0.028	0.028	0.000	0.000	0.000	0.000
171	X	172	MET	0	-0.020	0.001	19.999	-0.041	-0.041	0.000	0.000	0.000	0.000
172	X	173	LEU	0	-0.028	0.019	22.542	0.027	0.027	0.000	0.000	0.000	0.000
173	X	174	LEU	0	0.016	0.024	23.557	-0.021	-0.021	0.000	0.000	0.000	0.000
174	X	175	GLN	0	0.019	-0.008	26.099	0.006	0.006	0.000	0.000	0.000	0.000
175	X	176	VAL	0	0.015	0.026	28.157	-0.010	-0.010	0.000	0.000	0.000	0.000
176	X	177	MET	0	-0.021	0.000	26.717	-0.004	-0.004	0.000	0.000	0.000	0.000
177	X	178	PRO	0	0.054	0.020	29.615	0.009	0.009	0.000	0.000	0.000	0.000
178	X	179	ALA	0	-0.065	-0.050	32.858	-0.001	-0.001	0.000	0.000	0.000	0.000
179	X	180	GLN	0	0.004	0.003	28.718	-0.001	-0.001	0.000	0.000	0.000	0.000
180	X	181	ASN	0	-0.083	-0.042	33.723	0.001	0.001	0.000	0.000	0.000	0.000
181	X	182	ALA	0	0.064	0.051	31.515	0.004	0.004	0.000	0.000	0.000	0.000
182	X	183	GLN	0	-0.058	-0.035	33.374	0.010	0.010	0.000	0.000	0.000	0.000
183	X	184	GLN	0	-0.031	-0.017	33.735	-0.005	-0.005	0.000	0.000	0.000	0.000
184	X	185	ASP	-1	-0.914	-0.966	33.990	-0.110	-0.110	0.000	0.000	0.000	0.000
185	X	186	ASP	-1	-0.855	-0.941	29.995	-0.145	-0.145	0.000	0.000	0.000	0.000
186	X	187	PHE	0	-0.015	0.002	29.371	-0.010	-0.010	0.000	0.000	0.000	0.000
187	X	188	ASP	-1	-0.804	-0.872	30.152	-0.122	-0.122	0.000	0.000	0.000	0.000
188	X	189	HIS	0	-0.037	0.001	30.264	-0.003	-0.003	0.000	0.000	0.000	0.000
189	X	190	LEU	0	0.054	0.020	24.344	-0.007	-0.007	0.000	0.000	0.000	0.000
190	X	191	ALA	0	-0.013	-0.015	26.767	-0.010	-0.010	0.000	0.000	0.000	0.000
191	X	192	THR	0	-0.058	-0.052	28.724	0.003	0.003	0.000	0.000	0.000	0.000
192	X	193	LEU	0	-0.041	-0.009	23.789	0.003	0.003	0.000	0.000	0.000	0.000
193	X	194	THR	0	0.013	-0.004	23.760	-0.013	-0.013	0.000	0.000	0.000	0.000
194	X	195	GLU	-1	-0.883	-0.908	25.211	-0.129	-0.129	0.000	0.000	0.000	0.000
195	X	196	THR	0	-0.154	-0.095	25.425	0.005	0.005	0.000	0.000	0.000	0.000
196	X	197	ILE	0	-0.046	-0.002	19.745	0.003	0.003	0.000	0.000	0.000	0.000
197	X	198	LYS	1	0.888	0.922	22.526	0.194	0.194	0.000	0.000	0.000	0.000
198	X	199	THR	0	0.009	-0.005	21.880	-0.013	-0.013	0.000	0.000	0.000	0.000
199	X	200	GLU	-1	-0.866	-0.925	19.862	-0.118	-0.118	0.000	0.000	0.000	0.000
200	X	201	GLU	-1	-0.777	-0.898	18.378	-0.219	-0.219	0.000	0.000	0.000	0.000
201	X	202	LEU	0	-0.007	-0.005	17.177	-0.029	-0.029	0.000	0.000	0.000	0.000
202	X	203	LEU	0	-0.060	-0.013	17.408	-0.028	-0.028	0.000	0.000	0.000	0.000
203	X	204	THR	0	-0.054	-0.029	15.970	-0.005	-0.005	0.000	0.000	0.000	0.000
204	X	205	LEU	0	-0.044	-0.009	13.480	-0.003	-0.003	0.000	0.000	0.000	0.000
205	X	206	PRO	0	0.017	0.015	8.874	-0.041	-0.041	0.000	0.000	0.000	0.000
206	X	207	ALA	0	0.087	0.054	10.827	-0.006	-0.006	0.000	0.000	0.000	0.000
207	X	208	ASN	0	0.050	0.009	7.954	-0.012	-0.012	0.000	0.000	0.000	0.000
208	X	209	GLU	-1	-0.847	-0.909	10.934	-0.349	-0.349	0.000	0.000	0.000	0.000
209	X	210	VAL	0	-0.002	0.005	12.411	0.095	0.095	0.000	0.000	0.000	0.000
210	X	211	LEU	0	0.005	-0.007	13.592	0.052	0.052	0.000	0.000	0.000	0.000
211	X	212	TRP	0	-0.005	0.011	13.533	0.065	0.065	0.000	0.000	0.000	0.000
212	X	213	ARG	1	0.732	0.823	15.546	0.342	0.342	0.000	0.000	0.000	0.000
213	X	214	LEU	0	-0.050	0.000	17.980	0.041	0.041	0.000	0.000	0.000	0.000
214	X	215	TYR	0	0.047	-0.013	18.246	0.029	0.029	0.000	0.000	0.000	0.000
215	X	216	HIS	1	0.777	0.892	17.740	0.266	0.266	0.000	0.000	0.000	0.000
216	X	217	GLU	-1	-0.958	-0.958	18.683	-0.206	-0.206	0.000	0.000	0.000	0.000
217	X	218	GLU	-1	-0.900	-0.959	20.591	-0.200	-0.200	0.000	0.000	0.000	0.000
218	X	219	GLU	-1	-0.996	-0.980	19.892	-0.316	-0.316	0.000	0.000	0.000	0.000
219	X	220	VAL	0	-0.022	-0.028	16.447	0.007	0.007	0.000	0.000	0.000	0.000
220	X	221	THR	0	-0.050	-0.040	16.907	-0.037	-0.037	0.000	0.000	0.000	0.000
221	X	222	VAL	0	-0.052	-0.038	11.882	0.016	0.016	0.000	0.000	0.000	0.000
222	X	223	TYR	0	-0.033	-0.013	13.653	-0.017	-0.017	0.000	0.000	0.000	0.000
223	X	224	ASP	-1	-0.939	-0.974	11.975	-0.717	-0.717	0.000	0.000	0.000	0.000
224	X	225	PRO	0	-0.056	-0.017	9.628	0.072	0.072	0.000	0.000	0.000	0.000
225	X	226	GLN	0	0.054	0.030	12.998	0.052	0.052	0.000	0.000	0.000	0.000
226	X	227	ASP	-1	-0.899	-0.938	12.891	-0.446	-0.446	0.000	0.000	0.000	0.000
227	X	228	VAL	0	-0.019	-0.008	15.403	0.030	0.030	0.000	0.000	0.000	0.000
228	X	229	GLU	-1	-0.856	-0.913	17.491	-0.097	-0.097	0.000	0.000	0.000	0.000
229	X	230	PHE	0	0.040	0.030	19.773	0.001	0.001	0.000	0.000	0.000	0.000
230	X	231	LYS	1	0.933	0.981	22.796	0.066	0.066	0.000	0.000	0.000	0.000
231	X	232	CYS	0	-0.032	-0.019	25.478	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(X:2:ILE)