FMO DATABASE

FMODB ID: Z2MGN

Calculation Name: 1N93-X-Xray315

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1N93

Chain ID: X

ChEMBL ID:

UniProt ID: P0C796

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	338
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4536174.89199
FMO2-HF: Nuclear repulsion	4405507.341496
FMO2-HF: Total energy	-130667.550494
FMO2-MP2: Total energy	-131046.9751

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:27:ACE )

Summations of interaction energy for fragment #1(X:27:ACE )

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.
1.285	2.069	-0.006	-0.367	-0.411	0

Interaction energy analysis for fragmet #1(X:27:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.044 / q_NPA : 0.013

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].
3	X	29	LEU	0	0.032	0.022	3.848	1.033	1.817	-0.006	-0.367	-0.411
4	X	30	PRO	0	-0.011	-0.016	7.080	-0.102	-0.102	0.000	0.000	0.000
5	X	31	GLY	0	0.031	0.022	9.128	0.040	0.040	0.000	0.000	0.000
6	X	32	LYS	1	0.925	0.967	12.074	0.182	0.182	0.000	0.000	0.000
7	X	33	PHE	0	0.036	0.010	14.398	-0.029	-0.029	0.000	0.000	0.000
8	X	34	LEU	0	0.006	0.012	17.108	0.020	0.020	0.000	0.000	0.000
9	X	35	GLN	0	-0.036	-0.020	20.065	0.001	0.001	0.000	0.000	0.000
10	X	36	TYR	0	0.021	0.012	23.082	0.004	0.004	0.000	0.000	0.000
11	X	37	THR	0	-0.004	0.006	26.693	0.001	0.001	0.000	0.000	0.000
12	X	38	VAL	0	0.003	-0.008	29.034	-0.002	-0.002	0.000	0.000	0.000
13	X	39	GLY	0	-0.009	0.001	32.608	0.004	0.004	0.000	0.000	0.000
14	X	40	GLY	0	0.031	0.016	34.288	-0.002	-0.002	0.000	0.000	0.000
15	X	41	SER	0	-0.086	-0.061	35.855	0.001	0.001	0.000	0.000	0.000
16	X	42	ASP	-1	-0.862	-0.905	35.373	-0.039	-0.039	0.000	0.000	0.000
17	X	43	PRO	0	-0.037	-0.043	38.192	0.001	0.001	0.000	0.000	0.000
18	X	44	HIS	0	-0.045	-0.007	40.726	-0.002	-0.002	0.000	0.000	0.000
19	X	45	PRO	0	0.011	0.010	43.485	0.002	0.002	0.000	0.000	0.000
20	X	46	GLY	0	0.026	0.007	46.618	0.000	0.000	0.000	0.000	0.000
21	X	47	ILE	0	-0.051	-0.037	49.977	0.000	0.000	0.000	0.000	0.000
22	X	48	GLY	0	-0.001	0.010	53.403	0.001	0.001	0.000	0.000	0.000
23	X	49	HIS	0	0.003	0.001	55.750	-0.001	-0.001	0.000	0.000	0.000
24	X	50	GLU	-1	-0.862	-0.938	59.005	-0.016	-0.016	0.000	0.000	0.000
25	X	51	LYS	1	0.936	0.965	61.262	0.012	0.012	0.000	0.000	0.000
26	X	52	ASP	-1	-0.895	-0.952	60.434	-0.013	-0.013	0.000	0.000	0.000
27	X	53	ILE	0	-0.007	0.017	59.240	0.000	0.000	0.000	0.000	0.000
28	X	54	ARG	1	0.950	0.967	60.696	0.013	0.013	0.000	0.000	0.000
29	X	55	GLN	0	0.034	0.011	62.832	0.000	0.000	0.000	0.000	0.000
30	X	56	ASN	0	0.040	-0.001	57.486	0.001	0.001	0.000	0.000	0.000
31	X	57	ALA	0	0.016	0.007	58.327	0.000	0.000	0.000	0.000	0.000
32	X	58	VAL	0	0.019	-0.001	59.364	0.000	0.000	0.000	0.000	0.000
33	X	59	ALA	0	-0.021	-0.009	58.893	0.000	0.000	0.000	0.000	0.000
34	X	60	LEU	0	-0.031	-0.014	53.457	0.000	0.000	0.000	0.000	0.000
35	X	61	LEU	0	0.013	0.010	55.790	-0.001	-0.001	0.000	0.000	0.000
36	X	62	ASP	-1	-0.827	-0.847	57.498	-0.013	-0.013	0.000	0.000	0.000
37	X	63	GLN	0	-0.034	-0.033	49.597	-0.001	-0.001	0.000	0.000	0.000
38	X	64	SER	0	-0.033	-0.061	52.527	0.000	0.000	0.000	0.000	0.000
39	X	65	ARG	1	0.915	0.940	53.277	0.013	0.013	0.000	0.000	0.000
40	X	66	ARG	1	0.807	0.884	50.843	0.018	0.018	0.000	0.000	0.000
41	X	67	ASP	-1	-0.811	-0.879	48.653	-0.018	-0.018	0.000	0.000	0.000
42	X	68	MET	0	-0.088	-0.018	48.263	0.000	0.000	0.000	0.000	0.000
43	X	69	PHE	0	-0.064	-0.020	48.338	0.001	0.001	0.000	0.000	0.000
44	X	70	HIS	0	0.103	0.054	41.433	0.000	0.000	0.000	0.000	0.000
45	X	71	THR	0	0.063	0.022	43.693	0.001	0.001	0.000	0.000	0.000
46	X	72	VAL	0	-0.042	-0.021	43.761	0.000	0.000	0.000	0.000	0.000
47	X	73	THR	0	0.038	0.004	46.707	0.000	0.000	0.000	0.000	0.000
48	X	74	PRO	0	0.005	0.010	49.614	0.000	0.000	0.000	0.000	0.000
49	X	75	SER	0	0.003	0.016	49.154	0.001	0.001	0.000	0.000	0.000
50	X	76	LEU	0	0.020	0.025	47.946	0.000	0.000	0.000	0.000	0.000
51	X	77	VAL	0	0.017	0.010	52.026	0.001	0.001	0.000	0.000	0.000
52	X	78	PHE	0	-0.039	-0.036	54.523	0.001	0.001	0.000	0.000	0.000
53	X	79	LEU	0	0.020	0.008	51.841	0.000	0.000	0.000	0.000	0.000
54	X	80	CYS	0	-0.059	-0.021	55.207	0.000	0.000	0.000	0.000	0.000
55	X	81	LEU	0	-0.041	-0.022	57.922	0.001	0.001	0.000	0.000	0.000
56	X	82	LEU	0	-0.069	-0.028	57.709	0.000	0.000	0.000	0.000	0.000
57	X	83	ILE	0	-0.012	-0.001	57.718	0.000	0.000	0.000	0.000	0.000
58	X	84	PRO	0	0.064	0.030	60.525	0.000	0.000	0.000	0.000	0.000
59	X	85	GLY	0	0.054	0.029	61.702	0.000	0.000	0.000	0.000	0.000
60	X	86	LEU	0	-0.020	-0.009	54.853	-0.001	-0.001	0.000	0.000	0.000
61	X	87	HIS	0	-0.020	-0.031	56.393	-0.001	-0.001	0.000	0.000	0.000
62	X	88	ALA	0	0.065	0.028	56.296	-0.001	-0.001	0.000	0.000	0.000
63	X	89	ALA	0	0.014	0.015	55.621	-0.001	-0.001	0.000	0.000	0.000
64	X	90	PHE	0	-0.001	-0.018	51.740	-0.001	-0.001	0.000	0.000	0.000
65	X	91	VAL	0	-0.032	-0.016	51.870	-0.001	-0.001	0.000	0.000	0.000
66	X	92	HIS	0	-0.028	-0.007	52.680	0.000	0.000	0.000	0.000	0.000
67	X	93	GLY	0	-0.024	-0.005	50.383	-0.001	-0.001	0.000	0.000	0.000
68	X	94	GLY	0	-0.006	0.000	48.176	-0.002	-0.002	0.000	0.000	0.000
69	X	95	VAL	0	-0.057	-0.026	47.924	-0.001	-0.001	0.000	0.000	0.000
70	X	96	PRO	0	0.015	0.014	46.597	0.002	0.002	0.000	0.000	0.000
71	X	97	ARG	1	0.978	0.981	49.762	0.018	0.018	0.000	0.000	0.000
72	X	98	GLU	-1	-0.928	-0.983	49.708	-0.018	-0.018	0.000	0.000	0.000
73	X	99	SER	0	-0.006	0.012	48.306	-0.002	-0.002	0.000	0.000	0.000
74	X	100	TYR	0	0.015	-0.004	41.938	0.001	0.001	0.000	0.000	0.000
75	X	101	LEU	0	-0.059	-0.029	46.354	0.000	0.000	0.000	0.000	0.000
76	X	102	SER	0	-0.034	-0.039	44.633	-0.001	-0.001	0.000	0.000	0.000
77	X	103	THR	0	-0.008	-0.019	44.130	0.000	0.000	0.000	0.000	0.000
78	X	104	PRO	0	-0.017	-0.004	43.600	0.000	0.000	0.000	0.000	0.000
79	X	105	VAL	0	-0.009	0.005	46.780	0.001	0.001	0.000	0.000	0.000
80	X	106	THR	0	0.017	0.011	48.741	-0.001	-0.001	0.000	0.000	0.000
81	X	107	ARG	1	0.927	0.959	50.976	0.009	0.009	0.000	0.000	0.000
82	X	108	GLY	0	0.033	0.010	54.546	-0.001	-0.001	0.000	0.000	0.000
83	X	109	GLU	-1	-0.927	-0.952	52.815	-0.003	-0.003	0.000	0.000	0.000
84	X	110	GLN	0	-0.016	0.001	50.805	-0.001	-0.001	0.000	0.000	0.000
85	X	111	THR	0	-0.013	-0.014	45.360	0.000	0.000	0.000	0.000	0.000
86	X	112	VAL	0	-0.028	-0.008	48.287	-0.001	-0.001	0.000	0.000	0.000
87	X	113	VAL	0	0.057	0.016	43.895	0.000	0.000	0.000	0.000	0.000
88	X	114	LYS	1	0.972	0.998	46.529	0.018	0.018	0.000	0.000	0.000
89	X	115	THR	0	-0.010	-0.008	48.806	0.001	0.001	0.000	0.000	0.000
90	X	116	ALA	0	0.030	0.032	52.173	-0.001	-0.001	0.000	0.000	0.000
91	X	117	LYS	1	0.924	0.975	54.548	0.012	0.012	0.000	0.000	0.000
92	X	118	PHE	0	0.019	0.001	52.425	0.000	0.000	0.000	0.000	0.000
93	X	119	TYR	0	0.007	0.027	56.210	0.000	0.000	0.000	0.000	0.000
94	X	120	GLY	0	-0.050	-0.032	59.486	0.000	0.000	0.000	0.000	0.000
95	X	121	GLU	-1	-0.906	-0.959	60.710	-0.007	-0.007	0.000	0.000	0.000
96	X	122	LYS	1	0.954	0.982	63.084	0.008	0.008	0.000	0.000	0.000
97	X	123	THR	0	0.009	0.013	64.733	-0.001	-0.001	0.000	0.000	0.000
98	X	124	THR	0	-0.052	-0.029	66.455	0.000	0.000	0.000	0.000	0.000
99	X	125	GLN	0	-0.038	-0.020	66.938	0.000	0.000	0.000	0.000	0.000
100	X	126	ARG	1	0.861	0.920	63.827	0.012	0.012	0.000	0.000	0.000
101	X	127	ASP	-1	-0.813	-0.903	67.793	-0.013	-0.013	0.000	0.000	0.000
102	X	128	LEU	0	-0.078	-0.042	63.089	0.000	0.000	0.000	0.000	0.000
103	X	129	THR	0	0.025	0.014	66.539	0.000	0.000	0.000	0.000	0.000
104	X	130	GLU	-1	-0.810	-0.909	67.015	-0.013	-0.013	0.000	0.000	0.000
105	X	131	LEU	0	0.005	0.008	64.560	-0.001	-0.001	0.000	0.000	0.000
106	X	132	GLU	-1	-0.760	-0.863	62.942	-0.014	-0.014	0.000	0.000	0.000
107	X	133	ILE	0	0.000	0.010	62.218	-0.001	-0.001	0.000	0.000	0.000
108	X	134	SER	0	0.024	-0.018	62.541	-0.001	-0.001	0.000	0.000	0.000
109	X	135	SER	0	-0.024	-0.020	59.499	-0.001	-0.001	0.000	0.000	0.000
110	X	136	ILE	0	0.003	0.002	58.090	-0.001	-0.001	0.000	0.000	0.000
111	X	137	PHE	0	0.014	0.005	57.799	-0.001	-0.001	0.000	0.000	0.000
112	X	138	SER	0	0.018	0.018	57.181	-0.001	-0.001	0.000	0.000	0.000
113	X	139	HIS	1	0.850	0.914	50.585	0.022	0.022	0.000	0.000	0.000
114	X	140	CYS	0	0.013	-0.006	53.247	-0.001	-0.001	0.000	0.000	0.000
115	X	141	CYS	0	-0.016	0.017	54.237	-0.001	-0.001	0.000	0.000	0.000
116	X	142	SER	0	0.016	-0.006	50.849	-0.001	-0.001	0.000	0.000	0.000
117	X	143	LEU	0	-0.035	-0.012	48.596	-0.002	-0.002	0.000	0.000	0.000
118	X	144	LEU	0	0.053	0.009	49.567	-0.002	-0.002	0.000	0.000	0.000
119	X	145	ILE	0	-0.001	0.011	49.925	-0.001	-0.001	0.000	0.000	0.000
120	X	146	GLY	0	0.046	0.008	47.122	-0.001	-0.001	0.000	0.000	0.000
121	X	147	VAL	0	-0.019	-0.012	46.201	-0.002	-0.002	0.000	0.000	0.000
122	X	148	VAL	0	-0.021	-0.009	47.387	-0.002	-0.002	0.000	0.000	0.000
123	X	149	ILE	0	-0.057	-0.024	45.721	-0.001	-0.001	0.000	0.000	0.000
124	X	150	GLY	0	-0.001	0.019	43.753	-0.002	-0.002	0.000	0.000	0.000
125	X	151	SER	0	-0.042	-0.031	40.919	-0.002	-0.002	0.000	0.000	0.000
126	X	152	SER	0	0.025	-0.019	40.861	0.002	0.002	0.000	0.000	0.000
127	X	153	SER	0	-0.033	-0.021	39.427	0.001	0.001	0.000	0.000	0.000
128	X	154	LYS	1	0.961	0.964	41.881	0.039	0.039	0.000	0.000	0.000
129	X	155	ILE	0	0.014	0.020	45.479	0.001	0.001	0.000	0.000	0.000
130	X	156	LYS	1	0.944	0.977	39.269	0.040	0.040	0.000	0.000	0.000
131	X	157	ALA	0	0.001	0.015	43.664	0.001	0.001	0.000	0.000	0.000
132	X	158	GLY	0	0.000	0.012	45.675	0.002	0.002	0.000	0.000	0.000
133	X	159	ALA	0	0.022	0.001	47.782	0.000	0.000	0.000	0.000	0.000
134	X	160	GLU	-1	-0.878	-0.947	50.817	-0.021	-0.021	0.000	0.000	0.000
135	X	161	GLN	0	0.000	-0.017	52.478	0.001	0.001	0.000	0.000	0.000
136	X	162	ILE	0	0.000	0.003	49.866	0.000	0.000	0.000	0.000	0.000
137	X	163	LYS	1	0.932	0.969	54.214	0.020	0.020	0.000	0.000	0.000
138	X	164	LYS	1	0.945	0.974	56.886	0.023	0.023	0.000	0.000	0.000
139	X	165	ARG	1	0.970	1.005	55.084	0.027	0.027	0.000	0.000	0.000
140	X	166	PHE	0	0.047	0.019	58.113	0.001	0.001	0.000	0.000	0.000
141	X	167	LYS	1	0.879	0.919	59.867	0.018	0.018	0.000	0.000	0.000
142	X	168	THR	0	-0.040	-0.015	62.110	0.001	0.001	0.000	0.000	0.000
143	X	169	MET	0	-0.026	0.007	59.522	0.001	0.001	0.000	0.000	0.000
144	X	170	MET	0	-0.022	-0.008	63.087	0.001	0.001	0.000	0.000	0.000
145	X	171	ALA	0	-0.019	-0.014	65.885	0.001	0.001	0.000	0.000	0.000
146	X	172	ALA	0	-0.004	0.008	67.153	0.001	0.001	0.000	0.000	0.000
147	X	173	LEU	0	-0.031	-0.004	65.924	0.000	0.000	0.000	0.000	0.000
148	X	174	ASN	0	-0.030	-0.010	69.679	0.000	0.000	0.000	0.000	0.000
149	X	175	ARG	1	0.886	0.935	68.624	0.014	0.014	0.000	0.000	0.000
150	X	176	PRO	0	0.058	0.023	67.939	0.000	0.000	0.000	0.000	0.000
151	X	177	SER	0	0.011	0.000	67.094	-0.001	-0.001	0.000	0.000	0.000
152	X	178	HIS	0	0.090	0.067	65.261	-0.001	-0.001	0.000	0.000	0.000
153	X	179	GLY	0	-0.010	0.000	62.891	-0.001	-0.001	0.000	0.000	0.000
154	X	180	GLU	-1	-0.846	-0.916	61.661	-0.018	-0.018	0.000	0.000	0.000
155	X	181	THR	0	-0.022	-0.025	62.229	0.000	0.000	0.000	0.000	0.000
156	X	182	ALA	0	-0.015	0.017	62.051	0.000	0.000	0.000	0.000	0.000
157	X	183	THR	0	-0.002	-0.007	58.740	-0.001	-0.001	0.000	0.000	0.000
158	X	184	LEU	0	0.022	0.008	58.276	0.000	0.000	0.000	0.000	0.000
159	X	185	LEU	0	-0.007	-0.004	55.012	0.000	0.000	0.000	0.000	0.000
160	X	186	GLN	0	-0.013	-0.008	53.983	-0.001	-0.001	0.000	0.000	0.000
161	X	187	MET	0	-0.023	-0.012	51.661	-0.001	-0.001	0.000	0.000	0.000
162	X	188	PHE	0	-0.016	0.010	48.369	-0.001	-0.001	0.000	0.000	0.000
163	X	189	ASN	0	0.022	-0.004	46.488	-0.001	-0.001	0.000	0.000	0.000
164	X	190	PRO	0	0.001	-0.012	47.433	0.000	0.000	0.000	0.000	0.000
165	X	191	HIS	0	0.021	0.000	40.916	-0.003	-0.003	0.000	0.000	0.000
166	X	192	GLU	-1	-0.840	-0.922	41.221	-0.033	-0.033	0.000	0.000	0.000
167	X	193	ALA	0	-0.022	-0.015	42.989	-0.001	-0.001	0.000	0.000	0.000
168	X	194	ILE	0	-0.058	-0.020	43.736	0.000	0.000	0.000	0.000	0.000
169	X	195	ASP	-1	-0.842	-0.884	39.528	-0.045	-0.045	0.000	0.000	0.000
170	X	196	TRP	0	0.013	-0.004	41.248	-0.001	-0.001	0.000	0.000	0.000
171	X	197	ILE	0	0.004	-0.008	42.480	0.000	0.000	0.000	0.000	0.000
172	X	198	ASN	0	-0.014	-0.021	42.030	0.001	0.001	0.000	0.000	0.000
173	X	199	GLY	0	-0.018	0.011	40.115	-0.002	-0.002	0.000	0.000	0.000
174	X	200	GLN	0	-0.065	-0.028	40.750	0.000	0.000	0.000	0.000	0.000
175	X	201	PRO	0	0.016	0.009	42.735	0.000	0.000	0.000	0.000	0.000
176	X	202	TRP	0	0.019	0.012	44.383	0.000	0.000	0.000	0.000	0.000
177	X	203	VAL	0	0.006	0.006	44.568	0.002	0.002	0.000	0.000	0.000
178	X	204	GLY	0	0.039	0.013	47.457	0.001	0.001	0.000	0.000	0.000
179	X	205	SER	0	0.014	-0.001	49.108	0.002	0.002	0.000	0.000	0.000
180	X	206	PHE	0	-0.006	0.002	50.302	0.001	0.001	0.000	0.000	0.000
181	X	207	VAL	0	0.031	0.010	49.926	0.001	0.001	0.000	0.000	0.000
182	X	208	LEU	0	0.029	0.008	52.863	0.001	0.001	0.000	0.000	0.000
183	X	209	SER	0	-0.041	-0.004	55.055	0.001	0.001	0.000	0.000	0.000
184	X	210	LEU	0	-0.012	0.004	54.267	0.001	0.001	0.000	0.000	0.000
185	X	211	LEU	0	-0.058	-0.037	54.400	0.001	0.001	0.000	0.000	0.000
186	X	212	THR	0	-0.057	-0.051	58.438	0.001	0.001	0.000	0.000	0.000
187	X	213	THR	0	-0.039	-0.012	60.714	0.001	0.001	0.000	0.000	0.000
188	X	214	ASP	-1	-0.978	-0.976	62.957	-0.018	-0.018	0.000	0.000	0.000
189	X	215	PHE	0	-0.050	-0.028	60.548	0.000	0.000	0.000	0.000	0.000
190	X	216	GLU	-1	-0.869	-0.926	66.220	-0.015	-0.015	0.000	0.000	0.000
191	X	217	SER	0	-0.039	-0.027	67.641	0.000	0.000	0.000	0.000	0.000
192	X	218	PRO	0	-0.030	-0.034	66.252	0.000	0.000	0.000	0.000	0.000
193	X	219	GLY	0	0.031	0.003	63.884	-0.001	-0.001	0.000	0.000	0.000
194	X	220	LYS	1	0.883	0.925	63.699	0.017	0.017	0.000	0.000	0.000
195	X	221	GLU	-1	-0.779	-0.892	64.725	-0.017	-0.017	0.000	0.000	0.000
196	X	222	PHE	0	-0.027	-0.042	56.978	-0.001	-0.001	0.000	0.000	0.000
197	X	223	MET	0	0.010	-0.006	57.942	-0.001	-0.001	0.000	0.000	0.000
198	X	224	ASP	-1	-0.832	-0.866	60.285	-0.020	-0.020	0.000	0.000	0.000
199	X	225	GLN	0	-0.047	-0.037	58.822	-0.001	-0.001	0.000	0.000	0.000
200	X	226	ILE	0	-0.027	-0.008	54.632	-0.001	-0.001	0.000	0.000	0.000
201	X	227	LYS	1	0.995	0.992	55.828	0.021	0.021	0.000	0.000	0.000
202	X	228	LEU	0	-0.043	-0.013	57.369	-0.001	-0.001	0.000	0.000	0.000
203	X	229	VAL	0	-0.099	-0.042	51.982	-0.001	-0.001	0.000	0.000	0.000
204	X	230	ALA	0	0.025	-0.005	52.436	-0.002	-0.002	0.000	0.000	0.000
205	X	231	SER	0	-0.015	0.014	52.983	-0.001	-0.001	0.000	0.000	0.000
206	X	232	TYR	0	0.013	-0.012	51.783	0.000	0.000	0.000	0.000	0.000
207	X	233	ALA	0	-0.008	0.016	49.099	-0.002	-0.002	0.000	0.000	0.000
208	X	234	GLN	0	-0.046	-0.043	43.522	0.001	0.001	0.000	0.000	0.000
209	X	235	MET	0	-0.019	0.016	45.840	-0.001	-0.001	0.000	0.000	0.000
210	X	236	THR	0	0.019	0.005	43.693	0.001	0.001	0.000	0.000	0.000
211	X	237	THR	0	0.027	0.007	42.597	0.000	0.000	0.000	0.000	0.000
212	X	238	TYR	0	0.056	0.029	45.548	0.001	0.001	0.000	0.000	0.000
213	X	239	THR	0	0.009	-0.012	48.997	0.001	0.001	0.000	0.000	0.000
214	X	240	THR	0	0.038	0.028	46.069	0.001	0.001	0.000	0.000	0.000
215	X	241	ILE	0	-0.019	-0.009	46.072	0.001	0.001	0.000	0.000	0.000
216	X	242	LYS	1	0.900	0.946	49.645	0.032	0.032	0.000	0.000	0.000
217	X	243	GLU	-1	-0.906	-0.939	51.192	-0.034	-0.034	0.000	0.000	0.000
218	X	244	TYR	0	0.020	-0.017	49.858	0.000	0.000	0.000	0.000	0.000
219	X	245	LEU	0	-0.059	-0.045	52.137	0.001	0.001	0.000	0.000	0.000
220	X	246	ALA	0	-0.041	-0.003	54.600	0.001	0.001	0.000	0.000	0.000
221	X	247	GLU	-1	-0.881	-0.942	55.178	-0.029	-0.029	0.000	0.000	0.000
222	X	248	CYS	0	-0.109	-0.001	52.333	0.000	0.000	0.000	0.000	0.000
223	X	249	MET	0	0.085	0.040	54.746	0.001	0.001	0.000	0.000	0.000
224	X	250	ASP	-1	-0.750	-0.873	51.702	-0.036	-0.036	0.000	0.000	0.000
225	X	251	ALA	0	0.041	0.008	53.327	0.000	0.000	0.000	0.000	0.000
226	X	252	THR	0	-0.124	-0.084	48.155	-0.001	-0.001	0.000	0.000	0.000
227	X	253	LEU	0	0.028	0.026	49.984	-0.001	-0.001	0.000	0.000	0.000
228	X	254	THR	0	-0.054	-0.041	52.381	0.000	0.000	0.000	0.000	0.000
229	X	255	ILE	0	-0.055	-0.017	46.522	0.000	0.000	0.000	0.000	0.000
230	X	256	PRO	0	0.038	0.018	49.249	-0.001	-0.001	0.000	0.000	0.000
231	X	257	VAL	0	0.000	-0.010	44.140	0.000	0.000	0.000	0.000	0.000
232	X	258	VAL	0	-0.004	0.009	46.246	-0.001	-0.001	0.000	0.000	0.000
233	X	259	ALA	0	0.043	0.021	48.201	0.001	0.001	0.000	0.000	0.000
234	X	260	TYR	0	-0.042	-0.036	49.354	0.001	0.001	0.000	0.000	0.000
235	X	261	GLU	-1	-0.720	-0.852	44.469	-0.051	-0.051	0.000	0.000	0.000
236	X	262	ILE	0	-0.010	0.006	49.262	0.000	0.000	0.000	0.000	0.000
237	X	263	ARG	1	0.955	0.980	52.061	0.034	0.034	0.000	0.000	0.000
238	X	264	ASP	-1	-0.850	-0.923	50.058	-0.038	-0.038	0.000	0.000	0.000
239	X	265	PHE	0	-0.046	-0.024	48.994	0.001	0.001	0.000	0.000	0.000
240	X	266	LEU	0	-0.053	-0.028	51.399	0.001	0.001	0.000	0.000	0.000
241	X	267	GLU	-1	-0.906	-0.942	54.824	-0.030	-0.030	0.000	0.000	0.000
242	X	268	VAL	0	-0.031	-0.020	49.785	0.001	0.001	0.000	0.000	0.000
243	X	269	SER	0	-0.029	-0.034	52.727	0.000	0.000	0.000	0.000	0.000
244	X	270	ALA	0	-0.036	-0.011	54.287	0.001	0.001	0.000	0.000	0.000
245	X	271	LYS	1	0.992	0.995	54.279	0.033	0.033	0.000	0.000	0.000
246	X	272	LEU	0	-0.021	-0.006	50.696	0.000	0.000	0.000	0.000	0.000
247	X	273	LYS	1	0.911	0.950	55.292	0.030	0.030	0.000	0.000	0.000
248	X	274	GLU	-1	-0.958	-0.966	58.198	-0.024	-0.024	0.000	0.000	0.000
249	X	275	ASP	-1	-0.953	-0.969	56.065	-0.029	-0.029	0.000	0.000	0.000
250	X	276	HIS	1	0.802	0.888	53.396	0.032	0.032	0.000	0.000	0.000
251	X	277	ALA	0	0.084	0.045	58.027	0.000	0.000	0.000	0.000	0.000
252	X	278	ASP	-1	-0.887	-0.945	59.722	-0.024	-0.024	0.000	0.000	0.000
253	X	279	LEU	0	-0.037	-0.032	56.356	0.000	0.000	0.000	0.000	0.000
254	X	280	PHE	0	-0.024	0.003	53.330	-0.002	-0.002	0.000	0.000	0.000
255	X	281	PRO	0	-0.013	-0.020	53.982	-0.002	-0.002	0.000	0.000	0.000
256	X	282	PHE	0	0.017	0.004	53.228	-0.001	-0.001	0.000	0.000	0.000
257	X	283	LEU	0	0.013	0.013	50.260	-0.001	-0.001	0.000	0.000	0.000
258	X	284	GLY	0	0.000	-0.008	47.365	-0.001	-0.001	0.000	0.000	0.000
259	X	285	ALA	0	0.031	0.023	47.421	-0.001	-0.001	0.000	0.000	0.000
260	X	286	ILE	0	-0.034	-0.007	49.375	0.000	0.000	0.000	0.000	0.000
261	X	287	ARG	1	0.788	0.893	44.277	0.040	0.040	0.000	0.000	0.000
262	X	288	HIS	0	0.076	0.051	46.855	-0.002	-0.002	0.000	0.000	0.000
263	X	289	PRO	0	0.037	0.004	45.527	-0.002	-0.002	0.000	0.000	0.000
264	X	290	ASP	-1	-0.800	-0.910	46.026	-0.039	-0.039	0.000	0.000	0.000
265	X	291	ALA	0	-0.016	0.002	46.043	0.000	0.000	0.000	0.000	0.000
266	X	292	ILE	0	-0.018	-0.010	39.968	-0.001	-0.001	0.000	0.000	0.000
267	X	293	LYS	1	0.913	0.952	43.860	0.037	0.037	0.000	0.000	0.000
268	X	294	LEU	0	-0.023	-0.003	46.349	0.001	0.001	0.000	0.000	0.000
269	X	295	ALA	0	0.001	0.009	41.161	0.000	0.000	0.000	0.000	0.000
270	X	296	PRO	0	0.013	-0.018	39.392	0.000	0.000	0.000	0.000	0.000
271	X	297	ARG	1	0.881	0.937	34.358	0.076	0.076	0.000	0.000	0.000
272	X	298	SER	0	-0.001	0.016	39.720	-0.001	-0.001	0.000	0.000	0.000
273	X	299	PHE	0	0.012	0.021	43.103	0.002	0.002	0.000	0.000	0.000
274	X	300	PRO	0	0.046	0.047	39.514	0.000	0.000	0.000	0.000	0.000
275	X	301	ASN	0	0.028	-0.005	41.331	-0.003	-0.003	0.000	0.000	0.000
276	X	302	LEU	0	0.037	0.017	43.274	0.001	0.001	0.000	0.000	0.000
277	X	303	ALA	0	0.013	0.005	42.186	0.001	0.001	0.000	0.000	0.000
278	X	304	SER	0	-0.049	-0.038	40.304	-0.002	-0.002	0.000	0.000	0.000
279	X	305	ALA	0	-0.020	-0.008	42.033	0.000	0.000	0.000	0.000	0.000
280	X	306	ALA	0	0.039	0.024	45.405	0.001	0.001	0.000	0.000	0.000
281	X	307	PHE	0	-0.024	-0.016	40.323	0.000	0.000	0.000	0.000	0.000
282	X	308	TYR	0	-0.090	-0.048	41.741	0.001	0.001	0.000	0.000	0.000
283	X	309	TRP	0	0.049	0.014	43.923	-0.001	-0.001	0.000	0.000	0.000
284	X	310	SER	0	0.048	0.033	45.688	0.001	0.001	0.000	0.000	0.000
285	X	311	LYS	1	0.905	0.949	39.076	0.057	0.057	0.000	0.000	0.000
286	X	312	LYS	1	0.808	0.907	42.736	0.046	0.046	0.000	0.000	0.000
287	X	313	GLU	-1	-0.821	-0.904	46.955	-0.032	-0.032	0.000	0.000	0.000
288	X	314	ASN	0	-0.043	0.003	47.258	0.002	0.002	0.000	0.000	0.000
289	X	315	NME	0	-0.018	-0.006	46.692	-0.002	-0.002	0.000	0.000	0.000
290	X	322	ACE	0	0.031	0.007	30.836	-0.002	-0.002	0.000	0.000	0.000
291	X	323	SER	0	-0.024	-0.020	31.660	0.004	0.004	0.000	0.000	0.000
292	X	324	THR	0	0.050	0.015	35.248	0.001	0.001	0.000	0.000	0.000
293	X	325	ILE	0	-0.016	0.013	35.931	0.003	0.003	0.000	0.000	0.000
294	X	326	GLN	0	-0.020	-0.011	35.646	-0.006	-0.006	0.000	0.000	0.000
295	X	327	PRO	0	-0.010	-0.030	32.781	0.000	0.000	0.000	0.000	0.000
296	X	328	GLY	0	0.029	0.014	34.756	0.003	0.003	0.000	0.000	0.000
297	X	329	ALA	0	-0.043	0.005	36.750	0.004	0.004	0.000	0.000	0.000
298	X	330	SER	0	-0.016	-0.020	37.582	-0.003	-0.003	0.000	0.000	0.000
299	X	331	VAL	0	-0.033	0.001	39.719	0.000	0.000	0.000	0.000	0.000
300	X	332	LYS	1	1.000	0.994	34.614	0.069	0.069	0.000	0.000	0.000
301	X	333	GLU	-1	-0.830	-0.942	35.918	-0.067	-0.067	0.000	0.000	0.000
302	X	334	THR	0	-0.033	-0.020	40.143	0.004	0.004	0.000	0.000	0.000
303	X	335	GLN	0	-0.019	-0.007	41.913	0.001	0.001	0.000	0.000	0.000
304	X	336	LEU	0	0.047	0.018	42.098	0.003	0.003	0.000	0.000	0.000
305	X	337	ALA	0	-0.021	-0.003	43.907	0.002	0.002	0.000	0.000	0.000
306	X	338	ARG	1	0.959	0.976	45.072	0.043	0.043	0.000	0.000	0.000
307	X	339	TYR	0	-0.047	-0.045	48.178	0.001	0.001	0.000	0.000	0.000
308	X	340	ARG	1	0.899	0.961	48.022	0.037	0.037	0.000	0.000	0.000
309	X	341	ARG	1	0.915	0.958	49.809	0.033	0.033	0.000	0.000	0.000
310	X	342	ARG	1	0.896	0.967	51.465	0.034	0.034	0.000	0.000	0.000
311	X	343	GLU	-1	-0.854	-0.916	55.081	-0.026	-0.026	0.000	0.000	0.000
312	X	344	ILE	0	-0.109	-0.043	56.615	0.000	0.000	0.000	0.000	0.000
313	X	345	SER	0	0.048	0.019	59.191	0.001	0.001	0.000	0.000	0.000
314	X	346	ARG	1	0.803	0.871	57.026	0.027	0.027	0.000	0.000	0.000
315	X	347	GLY	0	0.003	0.018	63.688	0.000	0.000	0.000	0.000	0.000
316	X	348	GLU	-1	-0.931	-0.977	67.367	-0.019	-0.019	0.000	0.000	0.000
317	X	349	ASP	-1	-0.943	-0.970	69.579	-0.019	-0.019	0.000	0.000	0.000
318	X	350	GLY	0	-0.053	-0.019	72.505	0.001	0.001	0.000	0.000	0.000
319	X	351	ALA	0	0.014	0.006	74.096	0.000	0.000	0.000	0.000	0.000
320	X	352	GLU	-1	-0.940	-0.961	75.686	-0.014	-0.014	0.000	0.000	0.000
321	X	353	LEU	0	-0.024	-0.006	74.700	0.000	0.000	0.000	0.000	0.000
322	X	354	SER	0	0.041	0.016	78.409	0.000	0.000	0.000	0.000	0.000
323	X	355	GLY	0	0.041	0.003	81.298	0.000	0.000	0.000	0.000	0.000
324	X	356	GLU	-1	-0.960	-0.977	81.786	-0.013	-0.013	0.000	0.000	0.000
325	X	357	ILE	0	0.048	0.011	76.217	0.000	0.000	0.000	0.000	0.000
326	X	358	SER	0	0.063	0.033	78.630	0.000	0.000	0.000	0.000	0.000
327	X	359	ALA	0	-0.103	-0.060	80.204	0.000	0.000	0.000	0.000	0.000
328	X	360	ILE	0	0.039	0.010	77.029	0.000	0.000	0.000	0.000	0.000
329	X	361	MET	0	-0.007	-0.003	74.032	0.000	0.000	0.000	0.000	0.000
330	X	362	LYS	1	0.968	0.992	77.072	0.012	0.012	0.000	0.000	0.000
331	X	363	MET	0	-0.083	-0.028	78.666	0.000	0.000	0.000	0.000	0.000
332	X	364	ILE	0	-0.044	-0.020	72.518	0.000	0.000	0.000	0.000	0.000
333	X	365	GLY	0	-0.028	-0.001	74.415	0.000	0.000	0.000	0.000	0.000
334	X	366	VAL	0	-0.025	-0.008	72.390	0.000	0.000	0.000	0.000	0.000
335	X	367	THR	0	-0.043	-0.043	75.127	0.000	0.000	0.000	0.000	0.000
336	X	368	GLY	0	0.006	0.005	75.330	0.000	0.000	0.000	0.000	0.000
337	X	369	LEU	0	-0.025	-0.005	71.509	0.000	0.000	0.000	0.000	0.000
338	X	370	ASN	-1	-0.952	-0.964	68.718	-0.017	-0.017	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(X:27:ACE )