FMO DATABASE

FMODB ID: 52K3Z

Calculation Name: 2QM4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QM4

Chain ID: A

ChEMBL ID:

UniProt ID: Q9H9Q4

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	OptAll
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	232
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2586499.761001
FMO2-HF: Nuclear repulsion	2492630.631423
FMO2-HF: Total energy	-93869.129578
FMO2-MP2: Total energy	-94135.607969

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:-1:SER)

Summations of interaction energy for fragment #1(A:-1: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.
-50.13	-51.459	29.19	-16.329	-11.53	-0.099

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.015 / q_NPA : -0.026

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	1	MET	0	-0.028	-0.007	2.879	-6.645	-1.809	0.157	-2.657	-2.336	0.017
4	A	2	GLU	-1	-0.825	-0.888	1.633	-41.585	-50.223	28.777	-12.511	-7.627	-0.107
5	A	3	GLU	-1	-0.940	-0.982	3.095	-3.274	-0.907	0.257	-1.154	-1.470	-0.009
6	A	4	LEU	0	-0.081	-0.032	5.322	0.785	0.891	-0.001	-0.007	-0.097	0.000
7	A	5	GLU	-1	-0.761	-0.874	7.796	-0.542	-0.542	0.000	0.000	0.000	0.000
8	A	6	GLN	0	0.007	0.004	6.636	0.629	0.629	0.000	0.000	0.000	0.000
9	A	7	GLY	0	0.013	0.002	9.262	0.300	0.300	0.000	0.000	0.000	0.000
10	A	8	LEU	0	-0.070	-0.036	11.310	0.190	0.190	0.000	0.000	0.000	0.000
11	A	9	LEU	0	-0.041	-0.023	12.559	0.140	0.140	0.000	0.000	0.000	0.000
12	A	10	MET	0	-0.004	-0.007	11.652	0.133	0.133	0.000	0.000	0.000	0.000
13	A	11	GLN	0	-0.033	0.010	15.591	0.141	0.141	0.000	0.000	0.000	0.000
14	A	12	PRO	0	0.016	-0.001	17.595	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	13	TRP	0	-0.054	-0.030	20.945	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	14	ALA	0	0.030	0.016	23.224	0.017	0.017	0.000	0.000	0.000	0.000
17	A	15	TRP	0	-0.030	-0.044	25.319	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	16	LEU	0	-0.014	-0.005	25.428	0.006	0.006	0.000	0.000	0.000	0.000
19	A	17	GLN	0	0.004	0.000	28.963	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	18	LEU	0	-0.039	-0.029	28.062	0.005	0.005	0.000	0.000	0.000	0.000
21	A	19	ALA	0	-0.048	-0.036	32.184	0.000	0.000	0.000	0.000	0.000	0.000
22	A	20	GLU	-1	-0.944	-0.949	34.592	-0.038	-0.038	0.000	0.000	0.000	0.000
23	A	21	ASN	0	-0.024	-0.019	32.295	0.001	0.001	0.000	0.000	0.000	0.000
24	A	22	SER	0	-0.017	0.001	31.848	0.003	0.003	0.000	0.000	0.000	0.000
25	A	23	LEU	0	0.003	-0.002	25.891	0.001	0.001	0.000	0.000	0.000	0.000
26	A	24	LEU	0	0.006	0.021	25.573	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	25	ALA	0	-0.007	-0.015	22.394	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	26	LYS	1	0.834	0.935	17.104	0.518	0.518	0.000	0.000	0.000	0.000
29	A	27	VAL	0	0.031	0.004	16.861	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	28	PHE	0	0.010	0.026	9.956	0.002	0.002	0.000	0.000	0.000	0.000
31	A	29	ILE	0	0.028	0.011	13.458	0.035	0.035	0.000	0.000	0.000	0.000
32	A	30	THR	0	0.037	0.025	9.234	0.065	0.065	0.000	0.000	0.000	0.000
33	A	31	LYS	1	0.903	0.927	9.266	-0.354	-0.354	0.000	0.000	0.000	0.000
34	A	32	GLN	0	0.031	0.021	6.161	-0.071	-0.071	0.000	0.000	0.000	0.000
35	A	33	GLY	0	0.022	0.005	9.300	0.260	0.260	0.000	0.000	0.000	0.000
36	A	34	TYR	0	-0.043	-0.054	11.341	-0.112	-0.112	0.000	0.000	0.000	0.000
37	A	35	ALA	0	0.030	0.021	10.533	0.089	0.089	0.000	0.000	0.000	0.000
38	A	36	LEU	0	-0.023	-0.008	12.576	-0.018	-0.018	0.000	0.000	0.000	0.000
39	A	37	LEU	0	0.004	0.000	16.076	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	38	VAL	0	0.014	0.000	18.225	0.015	0.015	0.000	0.000	0.000	0.000
41	A	39	SER	0	-0.004	-0.027	21.998	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	40	ASP	-1	-0.755	-0.870	25.076	-0.122	-0.122	0.000	0.000	0.000	0.000
43	A	41	LEU	0	-0.036	-0.014	27.953	0.007	0.007	0.000	0.000	0.000	0.000
44	A	42	GLN	0	-0.090	-0.043	29.428	0.004	0.004	0.000	0.000	0.000	0.000
45	A	43	GLN	0	-0.035	-0.020	25.840	0.002	0.002	0.000	0.000	0.000	0.000
46	A	44	VAL	0	0.001	0.008	20.467	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	45	TRP	0	0.010	0.014	20.495	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	46	HIS	0	-0.051	-0.043	11.590	0.051	0.051	0.000	0.000	0.000	0.000
49	A	47	GLU	-1	-0.680	-0.810	14.850	0.127	0.127	0.000	0.000	0.000	0.000
50	A	48	GLN	0	-0.038	-0.032	7.651	0.269	0.269	0.000	0.000	0.000	0.000
51	A	49	VAL	0	-0.027	-0.007	11.156	0.108	0.108	0.000	0.000	0.000	0.000
52	A	50	ASP	-1	-0.680	-0.830	8.699	0.981	0.981	0.000	0.000	0.000	0.000
53	A	51	THR	0	0.009	0.000	10.356	-0.156	-0.156	0.000	0.000	0.000	0.000
54	A	52	SER	0	-0.073	-0.048	11.382	-0.146	-0.146	0.000	0.000	0.000	0.000
55	A	53	VAL	0	0.020	0.003	13.290	-0.107	-0.107	0.000	0.000	0.000	0.000
56	A	54	VAL	0	-0.028	0.000	14.449	-0.082	-0.082	0.000	0.000	0.000	0.000
57	A	55	SER	0	-0.030	-0.041	16.043	-0.062	-0.062	0.000	0.000	0.000	0.000
58	A	56	GLN	0	-0.090	-0.047	17.778	-0.027	-0.027	0.000	0.000	0.000	0.000
59	A	57	ARG	1	0.854	0.905	17.396	-0.165	-0.165	0.000	0.000	0.000	0.000
60	A	58	ALA	0	0.007	0.009	20.297	-0.033	-0.033	0.000	0.000	0.000	0.000
61	A	59	LYS	1	0.872	0.928	22.169	-0.179	-0.179	0.000	0.000	0.000	0.000
62	A	60	GLU	-1	-0.895	-0.929	22.836	0.148	0.148	0.000	0.000	0.000	0.000
63	A	61	LEU	0	-0.035	-0.001	23.429	-0.018	-0.018	0.000	0.000	0.000	0.000
64	A	62	ASN	0	-0.023	-0.003	24.617	-0.025	-0.025	0.000	0.000	0.000	0.000
65	A	63	LYS	1	0.878	0.924	27.528	-0.096	-0.096	0.000	0.000	0.000	0.000
66	A	64	ARG	1	0.944	0.969	30.221	-0.050	-0.050	0.000	0.000	0.000	0.000
67	A	65	LEU	0	0.059	0.044	27.251	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	66	THR	0	-0.021	-0.028	24.538	0.012	0.012	0.000	0.000	0.000	0.000
69	A	67	ALA	0	0.032	0.026	22.800	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	68	PRO	0	0.032	0.012	18.728	0.019	0.019	0.000	0.000	0.000	0.000
71	A	69	PRO	0	0.049	0.031	15.036	-0.034	-0.034	0.000	0.000	0.000	0.000
72	A	70	ALA	0	0.041	0.009	15.080	-0.031	-0.031	0.000	0.000	0.000	0.000
73	A	71	ALA	0	-0.016	0.002	16.373	-0.044	-0.044	0.000	0.000	0.000	0.000
74	A	72	PHE	0	0.012	0.000	19.165	-0.028	-0.028	0.000	0.000	0.000	0.000
75	A	73	LEU	0	-0.007	0.014	13.444	-0.020	-0.020	0.000	0.000	0.000	0.000
76	A	74	CYS	0	-0.009	0.000	17.620	-0.042	-0.042	0.000	0.000	0.000	0.000
77	A	75	HIS	0	0.010	0.004	19.657	-0.024	-0.024	0.000	0.000	0.000	0.000
78	A	76	LEU	0	0.009	-0.010	18.498	-0.015	-0.015	0.000	0.000	0.000	0.000
79	A	77	ASP	-1	-0.855	-0.903	18.622	-0.183	-0.183	0.000	0.000	0.000	0.000
80	A	78	ASN	0	-0.039	-0.035	20.533	-0.019	-0.019	0.000	0.000	0.000	0.000
81	A	79	LEU	0	-0.038	-0.016	23.968	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	80	LEU	0	-0.037	-0.016	20.694	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	81	ARG	1	0.822	0.886	18.601	0.235	0.235	0.000	0.000	0.000	0.000
84	A	82	PRO	0	-0.016	-0.016	23.333	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	83	LEU	0	-0.012	-0.006	27.101	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	84	LEU	0	-0.021	-0.009	21.824	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	85	LYS	1	0.787	0.899	25.891	0.099	0.099	0.000	0.000	0.000	0.000
88	A	86	ASP	-1	-0.790	-0.888	28.121	-0.091	-0.091	0.000	0.000	0.000	0.000
89	A	87	ALA	0	0.006	0.005	31.295	0.004	0.004	0.000	0.000	0.000	0.000
90	A	88	ALA	0	-0.018	-0.008	33.366	0.007	0.007	0.000	0.000	0.000	0.000
91	A	89	HIS	0	-0.041	-0.021	32.040	0.004	0.004	0.000	0.000	0.000	0.000
92	A	90	PRO	0	-0.020	-0.006	34.580	0.000	0.000	0.000	0.000	0.000	0.000
93	A	91	SER	0	0.025	0.007	31.892	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	92	GLU	-1	-0.917	-0.957	32.549	-0.015	-0.015	0.000	0.000	0.000	0.000
95	A	93	ALA	0	-0.083	-0.040	29.032	0.008	0.008	0.000	0.000	0.000	0.000
96	A	94	THR	0	-0.029	-0.013	30.846	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	95	PHE	0	0.051	0.013	25.626	0.006	0.006	0.000	0.000	0.000	0.000
98	A	96	SER	0	-0.005	-0.005	29.107	0.001	0.001	0.000	0.000	0.000	0.000
99	A	97	CYS	0	0.033	0.005	27.454	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	98	ASP	-1	-0.834	-0.856	28.406	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	99	CYS	0	0.022	0.005	27.723	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	100	VAL	0	-0.023	-0.010	27.453	0.007	0.007	0.000	0.000	0.000	0.000
103	A	101	ALA	0	-0.005	-0.005	27.142	0.001	0.001	0.000	0.000	0.000	0.000
104	A	102	ASP	-1	-0.885	-0.937	23.829	-0.090	-0.090	0.000	0.000	0.000	0.000
105	A	103	ALA	0	-0.005	-0.017	23.112	-0.013	-0.013	0.000	0.000	0.000	0.000
106	A	104	LEU	0	-0.006	-0.003	23.144	0.000	0.000	0.000	0.000	0.000	0.000
107	A	105	ILE	0	-0.025	-0.023	22.932	0.005	0.005	0.000	0.000	0.000	0.000
108	A	106	LEU	0	0.030	0.027	22.434	0.001	0.001	0.000	0.000	0.000	0.000
109	A	107	ARG	1	0.773	0.847	24.076	0.007	0.007	0.000	0.000	0.000	0.000
110	A	108	VAL	0	0.015	0.003	24.357	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	109	ARG	1	0.843	0.929	27.414	0.004	0.004	0.000	0.000	0.000	0.000
112	A	110	SER	0	0.019	0.004	27.847	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	111	GLU	-1	-0.865	-0.937	30.084	0.020	0.020	0.000	0.000	0.000	0.000
114	A	112	LEU	0	0.005	0.011	24.541	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	113	SER	0	-0.022	-0.024	29.199	0.004	0.004	0.000	0.000	0.000	0.000
116	A	114	GLY	0	0.039	0.035	31.302	0.002	0.002	0.000	0.000	0.000	0.000
117	A	115	LEU	0	-0.057	-0.025	31.672	0.000	0.000	0.000	0.000	0.000	0.000
118	A	116	PRO	0	-0.023	-0.004	31.611	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	117	PHE	0	-0.020	-0.021	22.563	0.011	0.011	0.000	0.000	0.000	0.000
120	A	118	TYR	0	0.012	-0.005	27.299	-0.013	-0.013	0.000	0.000	0.000	0.000
121	A	119	TRP	0	-0.004	-0.004	17.742	0.033	0.033	0.000	0.000	0.000	0.000
122	A	120	ASN	0	0.031	0.012	22.465	-0.026	-0.026	0.000	0.000	0.000	0.000
123	A	121	PHE	0	0.027	0.022	18.152	0.026	0.026	0.000	0.000	0.000	0.000
124	A	122	HIS	0	-0.038	-0.029	19.189	-0.021	-0.021	0.000	0.000	0.000	0.000
125	A	123	CYS	0	-0.036	0.000	18.618	0.004	0.004	0.000	0.000	0.000	0.000
126	A	124	MET	0	0.008	0.019	18.318	0.024	0.024	0.000	0.000	0.000	0.000
127	A	125	LEU	0	0.000	0.005	19.397	-0.033	-0.033	0.000	0.000	0.000	0.000
128	A	126	ALA	0	-0.022	-0.004	17.618	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	127	SER	0	0.032	0.011	14.669	0.011	0.011	0.000	0.000	0.000	0.000
130	A	128	PRO	0	0.057	0.005	17.750	-0.026	-0.026	0.000	0.000	0.000	0.000
131	A	129	SER	0	-0.014	-0.008	15.226	0.035	0.035	0.000	0.000	0.000	0.000
132	A	130	LEU	0	0.031	0.035	12.702	-0.033	-0.033	0.000	0.000	0.000	0.000
133	A	131	VAL	0	0.049	0.023	16.439	0.006	0.006	0.000	0.000	0.000	0.000
134	A	132	SER	0	-0.025	-0.022	19.428	0.016	0.016	0.000	0.000	0.000	0.000
135	A	133	GLN	0	-0.037	-0.029	13.567	-0.072	-0.072	0.000	0.000	0.000	0.000
136	A	134	HIS	0	0.094	0.051	13.718	0.073	0.073	0.000	0.000	0.000	0.000
137	A	135	LEU	0	0.006	0.028	18.930	0.040	0.040	0.000	0.000	0.000	0.000
138	A	136	ILE	0	0.002	0.008	22.725	0.013	0.013	0.000	0.000	0.000	0.000
139	A	137	ARG	1	0.863	0.914	19.692	0.488	0.488	0.000	0.000	0.000	0.000
140	A	138	PRO	0	0.033	0.016	20.317	0.026	0.026	0.000	0.000	0.000	0.000
141	A	139	LEU	0	0.055	0.026	23.019	0.024	0.024	0.000	0.000	0.000	0.000
142	A	140	MET	0	-0.026	0.008	26.266	0.021	0.021	0.000	0.000	0.000	0.000
143	A	141	GLY	0	0.025	0.008	25.425	0.017	0.017	0.000	0.000	0.000	0.000
144	A	142	MET	0	-0.024	0.001	25.661	0.010	0.010	0.000	0.000	0.000	0.000
145	A	143	SER	0	-0.006	-0.013	28.071	0.022	0.022	0.000	0.000	0.000	0.000
146	A	144	LEU	0	-0.035	-0.015	28.578	0.016	0.016	0.000	0.000	0.000	0.000
147	A	145	ALA	0	0.042	0.023	28.762	0.013	0.013	0.000	0.000	0.000	0.000
148	A	146	LEU	0	0.005	0.010	30.881	0.012	0.012	0.000	0.000	0.000	0.000
149	A	147	GLN	0	-0.004	-0.006	33.660	0.017	0.017	0.000	0.000	0.000	0.000
150	A	148	CYS	0	-0.045	-0.030	33.232	0.008	0.008	0.000	0.000	0.000	0.000
151	A	149	GLN	0	0.045	0.014	32.139	0.014	0.014	0.000	0.000	0.000	0.000
152	A	150	VAL	0	0.002	0.010	36.635	0.009	0.009	0.000	0.000	0.000	0.000
153	A	151	ARG	1	0.834	0.913	38.964	0.117	0.117	0.000	0.000	0.000	0.000
154	A	152	GLU	-1	-0.922	-0.949	36.060	-0.134	-0.134	0.000	0.000	0.000	0.000
155	A	153	LEU	0	-0.003	-0.008	39.700	0.007	0.007	0.000	0.000	0.000	0.000
156	A	154	ALA	0	0.006	0.005	42.387	0.006	0.006	0.000	0.000	0.000	0.000
157	A	155	THR	0	-0.037	-0.025	43.240	0.006	0.006	0.000	0.000	0.000	0.000
158	A	156	LEU	0	-0.019	-0.021	41.594	0.005	0.005	0.000	0.000	0.000	0.000
159	A	157	LEU	0	-0.025	-0.006	45.752	0.005	0.005	0.000	0.000	0.000	0.000
160	A	158	HIS	1	0.777	0.866	48.221	0.084	0.084	0.000	0.000	0.000	0.000
161	A	159	MET	0	-0.021	-0.003	47.877	0.003	0.003	0.000	0.000	0.000	0.000
162	A	160	LYS	1	0.822	0.890	49.075	0.073	0.073	0.000	0.000	0.000	0.000
163	A	161	ASP	-1	-0.770	-0.872	52.000	-0.068	-0.068	0.000	0.000	0.000	0.000
164	A	162	LEU	0	0.003	0.008	53.653	0.003	0.003	0.000	0.000	0.000	0.000
165	A	163	GLU	-1	-0.823	-0.890	53.147	-0.062	-0.062	0.000	0.000	0.000	0.000
166	A	164	ILE	0	-0.016	-0.022	55.058	0.003	0.003	0.000	0.000	0.000	0.000
167	A	165	GLN	0	-0.092	-0.039	57.896	0.001	0.001	0.000	0.000	0.000	0.000
168	A	166	ASP	-1	-0.850	-0.923	58.194	-0.052	-0.052	0.000	0.000	0.000	0.000
169	A	167	TYR	0	-0.054	-0.011	57.677	0.003	0.003	0.000	0.000	0.000	0.000
170	A	168	GLN	0	-0.101	-0.055	61.218	0.003	0.003	0.000	0.000	0.000	0.000
171	A	169	GLU	-1	-0.860	-0.919	62.954	-0.046	-0.046	0.000	0.000	0.000	0.000
172	A	170	SER	0	-0.123	-0.079	63.999	0.002	0.002	0.000	0.000	0.000	0.000
173	A	171	GLY	0	-0.007	-0.003	66.570	0.001	0.001	0.000	0.000	0.000	0.000
174	A	172	ALA	0	-0.048	-0.020	64.898	0.001	0.001	0.000	0.000	0.000	0.000
175	A	173	THR	0	-0.056	-0.041	65.918	0.001	0.001	0.000	0.000	0.000	0.000
176	A	174	LEU	0	0.033	0.017	68.408	0.000	0.000	0.000	0.000	0.000	0.000
177	A	175	ILE	0	-0.027	-0.008	70.254	0.000	0.000	0.000	0.000	0.000	0.000
178	A	176	ARG	1	0.838	0.888	62.163	0.048	0.048	0.000	0.000	0.000	0.000
179	A	177	ASP	-1	-0.785	-0.867	66.657	-0.042	-0.042	0.000	0.000	0.000	0.000
180	A	178	ARG	1	0.828	0.903	63.434	0.043	0.043	0.000	0.000	0.000	0.000
181	A	179	LEU	0	-0.008	0.000	60.725	0.000	0.000	0.000	0.000	0.000	0.000
182	A	180	LYS	1	0.882	0.919	59.974	0.046	0.046	0.000	0.000	0.000	0.000
183	A	181	THR	0	0.013	0.009	54.204	0.000	0.000	0.000	0.000	0.000	0.000
184	A	182	GLU	-1	-0.805	-0.869	56.979	-0.051	-0.051	0.000	0.000	0.000	0.000
185	A	183	PRO	0	-0.008	-0.009	55.330	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	184	PHE	0	0.003	0.003	46.533	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	185	GLU	-1	-0.750	-0.850	51.394	-0.076	-0.076	0.000	0.000	0.000	0.000
188	A	186	GLU	-1	-0.788	-0.864	46.358	-0.091	-0.091	0.000	0.000	0.000	0.000
189	A	187	ASN	0	-0.095	-0.065	47.871	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	188	SER	0	0.000	-0.025	49.763	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	189	PHE	0	0.008	0.009	44.098	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	190	LEU	0	-0.011	-0.008	43.183	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	191	GLU	-1	-0.885	-0.929	46.940	-0.071	-0.071	0.000	0.000	0.000	0.000
194	A	192	GLN	0	-0.017	-0.031	49.607	0.001	0.001	0.000	0.000	0.000	0.000
195	A	193	PHE	0	-0.010	-0.002	41.545	0.000	0.000	0.000	0.000	0.000	0.000
196	A	194	MET	0	-0.035	-0.032	42.562	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	195	ILE	0	-0.032	-0.004	46.798	0.001	0.001	0.000	0.000	0.000	0.000
198	A	196	GLU	-1	-0.911	-0.960	49.518	-0.068	-0.068	0.000	0.000	0.000	0.000
199	A	197	LYS	1	0.817	0.911	45.067	0.076	0.076	0.000	0.000	0.000	0.000
200	A	198	LEU	0	0.009	0.010	41.033	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	199	PRO	0	-0.002	-0.004	42.528	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	200	GLU	-1	-0.946	-0.962	43.262	-0.080	-0.080	0.000	0.000	0.000	0.000
203	A	201	ALA	0	-0.016	-0.015	40.546	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	202	CYS	0	-0.097	-0.042	37.927	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	203	SER	0	-0.010	-0.005	37.580	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	204	ILE	0	0.014	0.002	32.637	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	205	GLY	0	0.009	0.009	34.759	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	206	ASP	-1	-0.794	-0.898	34.292	-0.110	-0.110	0.000	0.000	0.000	0.000
209	A	207	GLY	0	0.029	0.016	30.965	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	208	LYS	1	0.871	0.933	31.066	0.096	0.096	0.000	0.000	0.000	0.000
211	A	209	PRO	0	0.027	0.008	32.450	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	210	PHE	0	0.016	0.013	25.052	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	211	VAL	0	-0.026	-0.010	27.096	-0.012	-0.012	0.000	0.000	0.000	0.000
214	A	212	MET	0	-0.051	-0.019	29.005	0.002	0.002	0.000	0.000	0.000	0.000
215	A	213	ASN	0	0.007	0.011	31.855	0.005	0.005	0.000	0.000	0.000	0.000
216	A	214	LEU	0	0.004	-0.002	29.174	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	215	GLN	0	0.023	-0.001	24.315	-0.043	-0.043	0.000	0.000	0.000	0.000
218	A	216	ASP	-1	-0.890	-0.936	24.431	-0.234	-0.234	0.000	0.000	0.000	0.000
219	A	217	LEU	0	-0.013	-0.009	24.759	-0.021	-0.021	0.000	0.000	0.000	0.000
220	A	218	TYR	0	-0.027	-0.043	19.951	-0.031	-0.031	0.000	0.000	0.000	0.000
221	A	219	MET	0	0.015	0.013	20.258	-0.037	-0.037	0.000	0.000	0.000	0.000
222	A	220	ALA	0	-0.013	0.017	20.012	-0.044	-0.044	0.000	0.000	0.000	0.000
223	A	221	VAL	0	-0.027	-0.010	21.326	-0.023	-0.023	0.000	0.000	0.000	0.000
224	A	222	THR	0	0.014	0.001	17.051	-0.022	-0.022	0.000	0.000	0.000	0.000
225	A	223	THR	0	-0.010	-0.016	16.311	-0.095	-0.095	0.000	0.000	0.000	0.000
226	A	224	GLN	0	0.004	0.006	16.905	-0.050	-0.050	0.000	0.000	0.000	0.000
227	A	225	GLU	-1	-0.823	-0.891	16.382	-0.597	-0.597	0.000	0.000	0.000	0.000
228	A	226	VAL	0	-0.008	-0.007	11.630	-0.042	-0.042	0.000	0.000	0.000	0.000
229	A	227	GLN	0	-0.072	-0.033	13.603	-0.037	-0.037	0.000	0.000	0.000	0.000
230	A	228	VAL	0	-0.050	-0.031	16.026	0.017	0.017	0.000	0.000	0.000	0.000
231	A	229	GLY	0	-0.029	-0.006	15.209	0.039	0.039	0.000	0.000	0.000	0.000
232	A	230	DGN	0	-0.068	-0.020	9.132	-0.067	-0.067	0.000	0.000	0.000	0.000

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