FMO DATABASE

FMODB ID: QY9QY

Calculation Name: 1J5X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1J5X

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WZS0

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	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	329
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5366253.08127
FMO2-HF: Nuclear repulsion	5236620.551014
FMO2-HF: Total energy	-129632.530256
FMO2-MP2: Total energy	-130014.680757

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:2:SER)

Summations of interaction energy for fragment #1(A:2: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.
-43.061	-52.069	42.898	-20.069	-13.825	-0.06

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.040 / q_NPA : -0.060

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	4	THR	0	0.050	-0.020	2.551	-1.525	1.038	2.318	-1.875	-3.006	0.014
4	A	5	LEU	0	0.014	0.019	2.007	-9.243	-8.778	5.393	-2.253	-3.605	0.022
5	A	6	LYS	1	0.810	0.898	3.972	-2.943	-2.416	0.006	-0.205	-0.329	0.001
6	A	7	GLU	-1	-0.784	-0.895	5.882	0.399	0.399	0.000	0.000	0.000	0.000
7	A	8	ILE	0	0.017	0.010	6.346	-0.359	-0.359	0.000	0.000	0.000	0.000
8	A	9	THR	0	-0.008	-0.013	7.182	-0.400	-0.400	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.723	-0.836	9.663	0.493	0.493	0.000	0.000	0.000	0.000
10	A	11	GLN	0	-0.074	-0.052	11.386	-0.167	-0.167	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.836	0.927	12.719	-0.211	-0.211	0.000	0.000	0.000	0.000
12	A	13	ASN	0	-0.022	-0.034	11.064	-0.065	-0.065	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.968	-0.987	13.169	0.414	0.414	0.000	0.000	0.000	0.000
14	A	15	LEU	0	0.010	0.018	16.344	-0.020	-0.020	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.960	0.983	18.465	-0.143	-0.143	0.000	0.000	0.000	0.000
16	A	17	LYS	1	0.994	1.006	18.619	-0.252	-0.252	0.000	0.000	0.000	0.000
17	A	18	PHE	0	0.041	0.021	19.181	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	19	PHE	0	0.036	-0.004	21.224	-0.014	-0.014	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.891	-0.967	23.721	0.116	0.116	0.000	0.000	0.000	0.000
20	A	21	ASN	0	-0.087	-0.054	24.048	-0.014	-0.014	0.000	0.000	0.000	0.000
21	A	22	PHE	0	0.005	0.014	23.793	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	23	VAL	0	0.031	0.014	23.848	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	24	LEU	0	-0.040	-0.011	26.625	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	25	ASN	0	-0.071	-0.035	29.136	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.028	-0.013	27.455	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.902	-0.948	30.881	0.061	0.061	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.972	0.994	34.239	-0.081	-0.081	0.000	0.000	0.000	0.000
28	A	29	THR	0	-0.068	-0.058	32.904	0.002	0.002	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.801	-0.878	35.971	0.048	0.048	0.000	0.000	0.000	0.000
30	A	31	ILE	0	0.005	-0.003	32.768	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	32	PHE	0	0.024	0.009	29.185	0.001	0.001	0.000	0.000	0.000	0.000
32	A	33	SER	0	0.006	0.008	33.419	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.831	-0.923	36.426	0.038	0.038	0.000	0.000	0.000	0.000
34	A	35	ILE	0	-0.014	-0.008	31.262	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	36	GLN	0	-0.038	-0.017	35.761	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	37	LYS	1	0.803	0.896	38.262	-0.048	-0.048	0.000	0.000	0.000	0.000
37	A	38	ASN	0	-0.093	-0.060	38.137	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	39	LEU	0	-0.008	0.009	36.485	0.000	0.000	0.000	0.000	0.000	0.000
39	A	40	THR	0	-0.008	-0.004	38.924	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.825	-0.882	40.206	0.022	0.022	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.881	-0.957	37.963	0.016	0.016	0.000	0.000	0.000	0.000
42	A	43	VAL	0	-0.032	-0.011	33.282	0.001	0.001	0.000	0.000	0.000	0.000
43	A	44	LEU	0	-0.017	-0.010	33.086	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	45	PHE	0	0.001	0.007	27.960	0.005	0.005	0.000	0.000	0.000	0.000
45	A	46	VAL	0	0.016	0.009	28.160	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.056	0.018	24.044	0.008	0.008	0.000	0.000	0.000	0.000
47	A	48	CYS	0	0.003	0.009	21.631	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	49	GLY	0	0.080	0.039	18.900	0.008	0.008	0.000	0.000	0.000	0.000
49	A	50	SER	0	0.075	0.024	15.444	0.005	0.005	0.000	0.000	0.000	0.000
50	A	51	SER	0	-0.022	-0.021	17.781	0.019	0.019	0.000	0.000	0.000	0.000
51	A	52	TYR	0	-0.041	0.006	20.342	0.003	0.003	0.000	0.000	0.000	0.000
52	A	53	ASN	0	0.054	0.011	18.615	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	54	LEU	0	-0.039	0.004	19.500	0.003	0.003	0.000	0.000	0.000	0.000
54	A	55	ALA	0	-0.003	-0.001	21.901	0.000	0.000	0.000	0.000	0.000	0.000
55	A	56	LEU	0	0.022	0.006	25.052	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	57	THR	0	-0.034	-0.023	23.115	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	58	ILE	0	-0.044	-0.016	25.533	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	59	SER	0	-0.005	-0.004	27.139	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	60	TYR	0	0.029	0.015	28.299	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	61	TYR	0	-0.052	-0.072	28.794	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	62	PHE	0	0.024	-0.006	29.582	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.954	-0.943	32.901	0.020	0.020	0.000	0.000	0.000	0.000
63	A	64	ARG	1	0.776	0.865	32.200	-0.036	-0.036	0.000	0.000	0.000	0.000
64	A	65	VAL	0	-0.055	-0.050	33.318	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	66	LEU	0	-0.031	-0.012	34.973	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	67	LYS	1	0.823	0.941	37.858	-0.030	-0.030	0.000	0.000	0.000	0.000
67	A	68	ILE	0	0.033	0.027	35.837	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	69	ARG	1	0.866	0.901	38.025	-0.016	-0.016	0.000	0.000	0.000	0.000
69	A	70	THR	0	-0.008	-0.003	33.349	0.001	0.001	0.000	0.000	0.000	0.000
70	A	71	LYS	1	0.977	0.988	33.824	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	72	ALA	0	0.035	0.030	28.162	0.004	0.004	0.000	0.000	0.000	0.000
72	A	73	ILE	0	-0.052	-0.033	29.413	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	74	PRO	0	0.044	0.020	26.598	0.005	0.005	0.000	0.000	0.000	0.000
74	A	75	ALA	0	0.025	-0.003	26.397	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	76	GLY	0	0.078	0.040	27.525	0.000	0.000	0.000	0.000	0.000	0.000
76	A	77	GLU	-1	-0.911	-0.963	29.235	-0.013	-0.013	0.000	0.000	0.000	0.000
77	A	78	VAL	0	-0.010	-0.001	31.481	0.001	0.001	0.000	0.000	0.000	0.000
78	A	79	ALA	0	-0.025	-0.010	30.646	0.000	0.000	0.000	0.000	0.000	0.000
79	A	80	PHE	0	-0.052	-0.031	30.561	0.000	0.000	0.000	0.000	0.000	0.000
80	A	81	GLN	0	-0.008	0.012	34.965	0.000	0.000	0.000	0.000	0.000	0.000
81	A	82	LYS	1	0.905	0.951	35.175	0.014	0.014	0.000	0.000	0.000	0.000
82	A	83	ILE	0	-0.037	0.000	34.509	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	84	PRO	0	-0.010	-0.010	37.070	0.000	0.000	0.000	0.000	0.000	0.000
84	A	85	ASP	-1	-0.931	-0.964	39.685	0.002	0.002	0.000	0.000	0.000	0.000
85	A	86	LEU	0	-0.084	-0.041	36.907	0.000	0.000	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.790	-0.859	41.020	0.012	0.012	0.000	0.000	0.000	0.000
87	A	88	GLU	-1	-0.811	-0.905	43.002	0.015	0.015	0.000	0.000	0.000	0.000
88	A	89	ARG	1	0.724	0.813	42.620	-0.018	-0.018	0.000	0.000	0.000	0.000
89	A	90	GLY	0	0.013	0.014	39.555	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	91	LEU	0	-0.013	0.016	34.617	0.001	0.001	0.000	0.000	0.000	0.000
91	A	92	ALA	0	-0.020	-0.018	32.675	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	93	PHE	0	0.019	0.020	28.216	0.003	0.003	0.000	0.000	0.000	0.000
93	A	94	LEU	0	-0.016	-0.016	27.697	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	95	PHE	0	0.021	0.007	22.226	0.008	0.008	0.000	0.000	0.000	0.000
95	A	96	SER	0	0.001	0.018	21.028	-0.014	-0.014	0.000	0.000	0.000	0.000
96	A	97	ARG	1	0.859	0.907	11.055	-0.135	-0.135	0.000	0.000	0.000	0.000
97	A	98	THR	0	0.037	-0.008	16.491	0.013	0.013	0.000	0.000	0.000	0.000
98	A	99	GLY	0	0.045	0.012	18.922	0.001	0.001	0.000	0.000	0.000	0.000
99	A	100	ASN	0	0.046	-0.001	21.665	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.028	-0.018	21.205	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	102	THR	0	0.063	0.032	23.069	0.004	0.004	0.000	0.000	0.000	0.000
102	A	103	GLU	-1	-0.875	-0.950	24.962	-0.027	-0.027	0.000	0.000	0.000	0.000
103	A	104	VAL	0	0.010	0.005	23.892	0.002	0.002	0.000	0.000	0.000	0.000
104	A	105	LEU	0	0.003	0.008	26.544	0.004	0.004	0.000	0.000	0.000	0.000
105	A	106	LEU	0	-0.034	-0.015	29.079	0.001	0.001	0.000	0.000	0.000	0.000
106	A	107	ALA	0	-0.001	-0.002	29.823	0.001	0.001	0.000	0.000	0.000	0.000
107	A	108	ASN	0	0.013	0.003	30.451	0.003	0.003	0.000	0.000	0.000	0.000
108	A	109	ASP	-1	-0.886	-0.946	32.335	0.013	0.013	0.000	0.000	0.000	0.000
109	A	110	VAL	0	-0.034	-0.010	34.959	0.000	0.000	0.000	0.000	0.000	0.000
110	A	111	LEU	0	-0.020	-0.029	32.734	0.000	0.000	0.000	0.000	0.000	0.000
111	A	112	LYS	1	0.895	0.948	34.927	-0.028	-0.028	0.000	0.000	0.000	0.000
112	A	113	LYS	1	0.867	0.939	38.112	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.843	0.913	39.766	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	115	ASN	0	-0.029	-0.017	41.564	0.001	0.001	0.000	0.000	0.000	0.000
115	A	116	HIS	1	0.836	0.941	37.123	-0.018	-0.018	0.000	0.000	0.000	0.000
116	A	117	ARG	1	0.945	0.995	36.563	-0.035	-0.035	0.000	0.000	0.000	0.000
117	A	118	THR	0	-0.047	-0.045	32.197	0.002	0.002	0.000	0.000	0.000	0.000
118	A	119	ILE	0	0.032	0.012	29.062	0.002	0.002	0.000	0.000	0.000	0.000
119	A	120	GLY	0	-0.006	-0.014	27.977	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	121	ILE	0	-0.035	-0.003	22.540	0.008	0.008	0.000	0.000	0.000	0.000
121	A	122	THR	0	0.002	-0.009	21.399	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	123	ILE	0	-0.063	-0.034	15.457	0.008	0.008	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.940	-0.970	17.882	0.155	0.155	0.000	0.000	0.000	0.000
124	A	125	GLU	-1	-0.919	-0.960	21.440	0.105	0.105	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.950	-0.967	24.252	0.083	0.083	0.000	0.000	0.000	0.000
126	A	127	SER	0	-0.085	-0.040	23.001	-0.013	-0.013	0.000	0.000	0.000	0.000
127	A	128	ARG	1	0.872	0.887	25.064	-0.018	-0.018	0.000	0.000	0.000	0.000
128	A	129	LEU	0	-0.024	0.003	24.752	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	130	ALA	0	-0.024	-0.002	26.035	0.000	0.000	0.000	0.000	0.000	0.000
130	A	131	LYS	1	0.903	0.947	27.863	-0.059	-0.059	0.000	0.000	0.000	0.000
131	A	132	GLU	-1	-0.787	-0.861	30.407	0.022	0.022	0.000	0.000	0.000	0.000
132	A	133	SER	0	-0.074	-0.006	30.021	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	134	ASP	-1	-0.805	-0.907	32.146	0.033	0.033	0.000	0.000	0.000	0.000
134	A	135	LEU	0	-0.054	-0.023	33.279	0.001	0.001	0.000	0.000	0.000	0.000
135	A	136	PRO	0	-0.010	0.018	29.003	0.003	0.003	0.000	0.000	0.000	0.000
136	A	137	LEU	0	0.005	0.000	26.076	0.002	0.002	0.000	0.000	0.000	0.000
137	A	138	VAL	0	0.010	-0.003	23.126	0.003	0.003	0.000	0.000	0.000	0.000
138	A	139	PHE	0	-0.025	-0.024	20.567	0.005	0.005	0.000	0.000	0.000	0.000
139	A	140	PRO	0	-0.003	0.017	20.638	0.011	0.011	0.000	0.000	0.000	0.000
140	A	141	VAL	0	0.002	-0.012	15.056	0.023	0.023	0.000	0.000	0.000	0.000
141	A	142	ARG	1	0.971	0.981	13.709	-0.295	-0.295	0.000	0.000	0.000	0.000
142	A	143	GLU	-1	-0.708	-0.824	10.445	0.441	0.441	0.000	0.000	0.000	0.000
143	A	144	GLU	-1	-0.950	-0.989	8.967	0.222	0.222	0.000	0.000	0.000	0.000
144	A	145	ALA	0	-0.026	0.004	5.941	-0.185	-0.185	0.000	0.000	0.000	0.000
145	A	146	ILE	0	0.020	0.010	7.652	0.085	0.085	0.000	0.000	0.000	0.000
146	A	147	VAL	0	0.035	0.028	7.762	0.089	0.089	0.000	0.000	0.000	0.000
147	A	148	MET	0	-0.069	-0.013	9.106	0.149	0.149	0.000	0.000	0.000	0.000
148	A	149	THR	0	0.045	0.014	7.626	0.053	0.053	0.000	0.000	0.000	0.000
149	A	150	LYS	1	0.841	0.920	10.910	-0.637	-0.637	0.000	0.000	0.000	0.000
150	A	151	SER	0	-0.040	-0.059	12.928	-0.076	-0.076	0.000	0.000	0.000	0.000
151	A	152	PHE	0	0.037	0.026	14.775	-0.041	-0.041	0.000	0.000	0.000	0.000
152	A	153	SER	0	0.012	-0.003	15.295	-0.043	-0.043	0.000	0.000	0.000	0.000
153	A	154	MET	0	-0.020	-0.011	15.282	-0.021	-0.021	0.000	0.000	0.000	0.000
154	A	155	ILE	0	0.018	0.033	18.749	-0.021	-0.021	0.000	0.000	0.000	0.000
155	A	156	LEU	0	0.018	0.003	20.341	-0.017	-0.017	0.000	0.000	0.000	0.000
156	A	157	LEU	0	-0.022	-0.011	21.416	-0.014	-0.014	0.000	0.000	0.000	0.000
157	A	158	SER	0	-0.031	-0.032	22.560	-0.011	-0.011	0.000	0.000	0.000	0.000
158	A	159	LEU	0	0.000	0.002	24.905	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	160	MET	0	-0.036	-0.012	25.512	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	161	PHE	0	0.017	0.008	27.320	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	162	LEU	0	0.013	0.001	28.950	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	163	ALA	0	0.023	0.015	30.694	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	164	ASP	-1	-0.748	-0.859	31.900	0.055	0.055	0.000	0.000	0.000	0.000
164	A	165	LYS	1	0.861	0.943	32.940	-0.070	-0.070	0.000	0.000	0.000	0.000
165	A	166	ILE	0	-0.030	-0.011	34.672	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	167	ALA	0	-0.033	-0.014	36.693	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	168	GLY	0	0.008	0.026	38.176	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	169	ASN	0	-0.085	-0.038	35.846	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	170	SER	0	0.004	-0.002	36.495	0.004	0.004	0.000	0.000	0.000	0.000
170	A	171	THR	0	0.039	0.002	31.473	0.000	0.000	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.954	-0.977	31.367	0.061	0.061	0.000	0.000	0.000	0.000
172	A	173	ARG	1	0.909	0.935	30.416	-0.053	-0.053	0.000	0.000	0.000	0.000
173	A	174	PHE	0	-0.021	0.001	26.193	0.005	0.005	0.000	0.000	0.000	0.000
174	A	175	SER	0	0.027	0.011	26.264	0.011	0.011	0.000	0.000	0.000	0.000
175	A	176	GLU	-1	-0.867	-0.919	26.817	0.072	0.072	0.000	0.000	0.000	0.000
176	A	177	LEU	0	-0.033	-0.026	24.314	0.004	0.004	0.000	0.000	0.000	0.000
177	A	178	VAL	0	0.019	0.005	21.798	0.011	0.011	0.000	0.000	0.000	0.000
178	A	179	GLY	0	-0.044	-0.023	21.866	0.013	0.013	0.000	0.000	0.000	0.000
179	A	180	TYR	0	-0.024	-0.020	23.124	0.002	0.002	0.000	0.000	0.000	0.000
180	A	181	SER	0	-0.008	-0.003	18.122	0.007	0.007	0.000	0.000	0.000	0.000
181	A	182	PRO	0	-0.006	-0.020	16.979	0.010	0.010	0.000	0.000	0.000	0.000
182	A	183	GLU	-1	-0.857	-0.916	17.430	0.064	0.064	0.000	0.000	0.000	0.000
183	A	184	PHE	0	0.003	0.003	18.109	-0.008	-0.008	0.000	0.000	0.000	0.000
184	A	185	PHE	0	-0.003	-0.007	9.577	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	186	ASP	-1	-0.824	-0.899	14.943	0.105	0.105	0.000	0.000	0.000	0.000
186	A	187	ILE	0	-0.004	-0.006	16.192	-0.028	-0.028	0.000	0.000	0.000	0.000
187	A	188	SER	0	0.019	-0.021	15.401	-0.022	-0.022	0.000	0.000	0.000	0.000
188	A	189	TRP	0	-0.042	-0.021	7.071	0.014	0.014	0.000	0.000	0.000	0.000
189	A	190	LYS	1	0.946	0.981	13.879	-0.031	-0.031	0.000	0.000	0.000	0.000
190	A	191	VAL	0	-0.098	-0.043	16.697	-0.021	-0.021	0.000	0.000	0.000	0.000
191	A	192	ILE	0	-0.020	-0.025	14.090	-0.012	-0.012	0.000	0.000	0.000	0.000
192	A	193	GLU	-1	-0.907	-0.945	13.289	-0.183	-0.183	0.000	0.000	0.000	0.000
193	A	194	LYS	1	0.841	0.921	15.530	0.040	0.040	0.000	0.000	0.000	0.000
194	A	195	ILE	0	-0.004	0.018	17.678	0.004	0.004	0.000	0.000	0.000	0.000
195	A	196	ASP	-1	-0.851	-0.923	18.074	-0.183	-0.183	0.000	0.000	0.000	0.000
196	A	197	LEU	0	0.005	-0.022	13.772	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	198	LYS	1	0.855	0.942	14.526	0.338	0.338	0.000	0.000	0.000	0.000
198	A	199	GLU	-1	-0.895	-0.922	18.661	-0.140	-0.140	0.000	0.000	0.000	0.000
199	A	200	HIS	0	-0.047	0.027	19.858	0.036	0.036	0.000	0.000	0.000	0.000
200	A	201	ASP	-1	-0.858	-0.910	19.200	-0.250	-0.250	0.000	0.000	0.000	0.000
201	A	202	HIS	0	-0.048	-0.015	20.538	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	203	PHE	0	0.016	-0.001	14.929	0.005	0.005	0.000	0.000	0.000	0.000
203	A	204	VAL	0	0.035	0.018	20.598	0.001	0.001	0.000	0.000	0.000	0.000
204	A	205	PHE	0	-0.019	-0.020	16.976	0.010	0.010	0.000	0.000	0.000	0.000
205	A	206	LEU	0	-0.009	-0.003	22.573	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	207	GLY	0	0.081	0.031	25.501	0.007	0.007	0.000	0.000	0.000	0.000
207	A	208	MET	0	-0.011	-0.008	27.022	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	209	SER	0	0.010	0.010	29.104	0.005	0.005	0.000	0.000	0.000	0.000
209	A	210	GLU	-1	-0.667	-0.822	26.490	0.041	0.041	0.000	0.000	0.000	0.000
210	A	211	PHE	0	-0.048	-0.041	24.748	0.007	0.007	0.000	0.000	0.000	0.000
211	A	212	PHE	0	-0.015	0.029	24.474	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	213	GLY	0	0.061	0.033	24.162	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	214	VAL	0	-0.035	-0.014	19.821	0.004	0.004	0.000	0.000	0.000	0.000
214	A	215	SER	0	-0.022	-0.018	19.752	0.008	0.008	0.000	0.000	0.000	0.000
215	A	216	LEU	0	0.010	-0.001	20.476	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	217	GLU	-1	-0.774	-0.876	15.283	0.103	0.103	0.000	0.000	0.000	0.000
217	A	218	SER	0	-0.059	-0.054	16.111	0.013	0.013	0.000	0.000	0.000	0.000
218	A	219	ALA	0	-0.001	-0.001	15.818	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	220	LEU	0	-0.003	0.010	14.887	-0.025	-0.025	0.000	0.000	0.000	0.000
220	A	221	LYS	1	0.755	0.865	11.533	-0.170	-0.170	0.000	0.000	0.000	0.000
221	A	222	CYS	0	0.005	0.012	11.438	-0.040	-0.040	0.000	0.000	0.000	0.000
222	A	223	ILE	0	-0.029	0.016	13.405	-0.070	-0.070	0.000	0.000	0.000	0.000
223	A	224	GLU	-1	-0.891	-0.972	11.133	-0.145	-0.145	0.000	0.000	0.000	0.000
224	A	225	MET	0	-0.076	-0.029	7.375	-0.074	-0.074	0.000	0.000	0.000	0.000
225	A	226	SER	0	-0.050	-0.024	8.645	-0.221	-0.221	0.000	0.000	0.000	0.000
226	A	227	LEU	0	0.017	0.036	11.218	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	228	THR	0	-0.017	0.000	14.312	0.004	0.004	0.000	0.000	0.000	0.000
228	A	229	PHE	0	0.002	0.016	16.667	0.015	0.015	0.000	0.000	0.000	0.000
229	A	230	SER	0	-0.001	-0.016	17.484	0.011	0.011	0.000	0.000	0.000	0.000
230	A	231	GLU	-1	-0.806	-0.889	19.934	-0.063	-0.063	0.000	0.000	0.000	0.000
231	A	232	ALA	0	0.008	-0.002	22.324	0.007	0.007	0.000	0.000	0.000	0.000
232	A	233	TYR	0	-0.008	-0.009	24.133	0.000	0.000	0.000	0.000	0.000	0.000
233	A	234	SER	0	0.055	0.025	27.502	0.006	0.006	0.000	0.000	0.000	0.000
234	A	235	THR	0	0.029	-0.004	29.478	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	236	LEU	0	0.009	-0.012	30.551	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	237	GLU	-1	-0.902	-0.959	31.880	-0.015	-0.015	0.000	0.000	0.000	0.000
237	A	238	TYR	0	0.019	0.020	28.167	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	239	ARG	1	0.850	0.902	31.924	0.013	0.013	0.000	0.000	0.000	0.000
239	A	240	HIS	0	-0.043	-0.012	35.244	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	241	GLY	0	0.035	0.014	35.592	0.000	0.000	0.000	0.000	0.000	0.000
241	A	242	PRO	0	0.004	0.007	29.971	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	243	LYS	1	0.860	0.935	30.952	0.026	0.026	0.000	0.000	0.000	0.000
243	A	244	ALA	0	-0.027	-0.001	32.307	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	245	LEU	0	-0.038	-0.027	27.734	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	246	VAL	0	-0.079	-0.021	29.132	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	247	LYS	1	0.978	0.998	27.449	0.104	0.104	0.000	0.000	0.000	0.000
247	A	248	LYS	1	1.006	1.011	27.508	0.083	0.083	0.000	0.000	0.000	0.000
248	A	249	GLY	0	0.014	0.003	24.415	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	250	THR	0	-0.032	-0.031	23.333	-0.008	-0.008	0.000	0.000	0.000	0.000
250	A	251	LEU	0	-0.048	-0.011	18.611	0.004	0.004	0.000	0.000	0.000	0.000
251	A	252	VAL	0	0.008	-0.006	22.357	0.002	0.002	0.000	0.000	0.000	0.000
252	A	253	PHE	0	0.010	0.006	16.996	0.005	0.005	0.000	0.000	0.000	0.000
253	A	254	MET	0	-0.035	-0.023	22.306	0.002	0.002	0.000	0.000	0.000	0.000
254	A	255	GLN	0	0.003	0.005	20.452	0.008	0.008	0.000	0.000	0.000	0.000
255	A	256	LYS	1	0.728	0.851	25.348	-0.015	-0.015	0.000	0.000	0.000	0.000
256	A	257	VAL	0	0.006	0.003	28.427	0.007	0.007	0.000	0.000	0.000	0.000
257	A	258	SER	0	-0.047	-0.049	30.942	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	259	GLY	0	0.003	-0.004	33.975	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	260	MET	0	-0.006	0.017	33.926	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	261	ASP	-1	-0.795	-0.890	33.661	0.004	0.004	0.000	0.000	0.000	0.000
261	A	262	GLU	-1	-0.919	-0.958	35.022	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	263	GLN	0	0.003	-0.018	36.185	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	264	GLU	-1	-0.766	-0.886	31.078	0.011	0.011	0.000	0.000	0.000	0.000
264	A	265	LYS	1	0.886	0.942	30.864	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	266	ARG	1	0.865	0.934	34.347	0.002	0.002	0.000	0.000	0.000	0.000
266	A	267	LEU	0	0.008	-0.007	31.377	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	268	ARG	1	0.828	0.901	27.152	0.014	0.014	0.000	0.000	0.000	0.000
268	A	269	LYS	1	0.951	0.992	31.797	0.013	0.013	0.000	0.000	0.000	0.000
269	A	270	GLU	-1	-0.849	-0.915	34.676	-0.027	-0.027	0.000	0.000	0.000	0.000
270	A	271	LEU	0	0.027	0.009	29.249	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	272	GLU	-1	-0.830	-0.903	29.957	-0.035	-0.035	0.000	0.000	0.000	0.000
272	A	273	SER	0	-0.132	-0.065	31.976	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	274	LEU	0	-0.032	-0.022	32.978	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	275	GLY	0	-0.035	-0.024	31.375	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	276	ALA	0	-0.055	-0.015	27.288	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	277	THR	0	0.001	-0.053	23.185	0.005	0.005	0.000	0.000	0.000	0.000
277	A	278	VAL	0	-0.046	-0.035	25.022	0.001	0.001	0.000	0.000	0.000	0.000
278	A	279	LEU	0	-0.003	0.016	19.921	0.000	0.000	0.000	0.000	0.000	0.000
279	A	280	GLU	-1	-0.820	-0.897	23.952	0.005	0.005	0.000	0.000	0.000	0.000
280	A	281	VAL	0	-0.004	-0.002	20.648	0.003	0.003	0.000	0.000	0.000	0.000
281	A	282	GLY	0	0.058	0.002	23.640	0.000	0.000	0.000	0.000	0.000	0.000
282	A	283	GLU	-1	-0.992	-0.987	26.294	0.037	0.037	0.000	0.000	0.000	0.000
283	A	284	GLY	0	0.020	0.002	29.034	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	285	GLY	0	-0.020	-0.021	27.191	-0.006	-0.006	0.000	0.000	0.000	0.000
285	A	286	ASP	-1	-0.822	-0.886	23.465	-0.008	-0.008	0.000	0.000	0.000	0.000
286	A	287	ILE	0	-0.022	0.004	18.419	0.000	0.000	0.000	0.000	0.000	0.000
287	A	288	PRO	0	-0.006	0.012	22.573	0.005	0.005	0.000	0.000	0.000	0.000
288	A	289	VAL	0	0.083	0.042	22.838	0.010	0.010	0.000	0.000	0.000	0.000
289	A	290	SER	0	0.054	0.041	25.133	-0.010	-0.010	0.000	0.000	0.000	0.000
290	A	291	ASN	0	0.039	0.018	27.105	0.007	0.007	0.000	0.000	0.000	0.000
291	A	292	ASP	-1	-0.845	-0.932	29.418	0.048	0.048	0.000	0.000	0.000	0.000
292	A	293	TRP	0	0.050	0.015	28.309	0.006	0.006	0.000	0.000	0.000	0.000
293	A	294	LYS	1	0.978	0.998	27.205	-0.053	-0.053	0.000	0.000	0.000	0.000
294	A	295	SER	0	-0.038	-0.008	24.285	0.010	0.010	0.000	0.000	0.000	0.000
295	A	296	ALA	0	0.023	0.002	22.768	0.010	0.010	0.000	0.000	0.000	0.000
296	A	297	PHE	0	-0.028	-0.021	20.195	0.008	0.008	0.000	0.000	0.000	0.000
297	A	298	LEU	0	0.002	0.000	18.445	0.029	0.029	0.000	0.000	0.000	0.000
298	A	299	ARG	1	0.812	0.879	18.073	-0.046	-0.046	0.000	0.000	0.000	0.000
299	A	300	THR	0	0.042	0.039	15.736	0.000	0.000	0.000	0.000	0.000	0.000
300	A	301	VAL	0	-0.026	0.000	13.271	0.025	0.025	0.000	0.000	0.000	0.000
301	A	302	PRO	0	0.016	0.002	13.336	0.036	0.036	0.000	0.000	0.000	0.000
302	A	303	ALA	0	0.057	0.039	14.296	-0.011	-0.011	0.000	0.000	0.000	0.000
303	A	304	GLN	0	0.008	0.005	9.814	0.111	0.111	0.000	0.000	0.000	0.000
304	A	305	ILE	0	-0.007	0.006	9.464	0.120	0.120	0.000	0.000	0.000	0.000
305	A	306	LEU	0	0.003	0.015	10.618	-0.067	-0.067	0.000	0.000	0.000	0.000
306	A	307	GLY	0	0.026	0.008	10.666	-0.081	-0.081	0.000	0.000	0.000	0.000
307	A	308	TYR	0	0.029	-0.015	2.669	-3.393	-1.398	0.706	-0.969	-1.733	0.004
308	A	309	GLN	0	-0.006	-0.010	7.730	-0.380	-0.380	0.000	0.000	0.000	0.000
309	A	310	LYS	1	0.854	0.927	9.853	0.136	0.136	0.000	0.000	0.000	0.000
310	A	311	ALA	0	0.035	0.002	7.686	-0.054	-0.054	0.000	0.000	0.000	0.000
311	A	312	ILE	0	-0.039	-0.005	4.998	-0.157	-0.157	0.000	0.000	0.000	0.000
312	A	313	SER	0	-0.069	-0.040	8.775	0.050	0.050	0.000	0.000	0.000	0.000
313	A	314	ARG	1	0.770	0.842	11.961	0.396	0.396	0.000	0.000	0.000	0.000
314	A	315	GLY	0	-0.008	0.022	10.536	0.046	0.046	0.000	0.000	0.000	0.000
315	A	316	ILE	0	-0.030	-0.019	8.904	0.001	0.001	0.000	0.000	0.000	0.000
316	A	317	SER	0	-0.029	-0.019	4.541	-0.210	-0.151	-0.001	-0.003	-0.056	0.000
317	A	318	PRO	0	0.062	0.023	3.174	-0.328	0.160	0.020	-0.179	-0.330	0.001
318	A	319	ASP	-1	-0.789	-0.823	1.501	-26.453	-41.662	34.457	-14.541	-4.707	-0.102
319	A	320	LYS	1	0.851	0.927	4.422	1.951	2.055	-0.001	-0.044	-0.059	0.000
320	A	321	PRO	0	0.043	0.036	7.830	0.108	0.108	0.000	0.000	0.000	0.000
321	A	322	PRO	0	0.028	0.004	10.324	0.052	0.052	0.000	0.000	0.000	0.000
322	A	323	HIS	0	-0.011	-0.029	13.807	0.028	0.028	0.000	0.000	0.000	0.000
323	A	324	LEU	0	-0.025	0.015	11.882	0.046	0.046	0.000	0.000	0.000	0.000
324	A	325	GLU	-1	-0.915	-0.951	13.876	-0.164	-0.164	0.000	0.000	0.000	0.000
325	A	326	LYS	1	0.820	0.899	11.908	-0.114	-0.114	0.000	0.000	0.000	0.000
326	A	327	THR	0	-0.021	0.001	14.645	0.035	0.035	0.000	0.000	0.000	0.000
327	A	328	VAL	0	0.055	0.045	18.339	-0.012	-0.012	0.000	0.000	0.000	0.000
328	A	329	VAL	0	0.005	-0.020	20.506	0.017	0.017	0.000	0.000	0.000	0.000
329	A	330	LEU	0	-0.012	0.003	23.864	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)