FMO DATABASE

FMODB ID: XV2R1

Calculation Name: 2BOE-X-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2BOE

Chain ID: X

ChEMBL ID:

UniProt ID: P26222

Base Structure: X-ray

Registration Date: 2018-02-14

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	No
Procedure	Auto-FMO protocol ver. 1.20181228

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	284
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3806366.759945
FMO2-HF: Nuclear repulsion	3698687.369188
FMO2-HF: Total energy	-107679.390757
FMO2-MP2: Total energy	-107989.805033

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:1:ACE)

Summations of interaction energy for fragment #1(X:1: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.
0.451	1.261	-0.008	-0.333	-0.468	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.042 / q_NPA : -0.035

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	3	SER	0	0.014	0.005	3.844	1.220	1.946	-0.009	-0.304	-0.413
4	X	4	PRO	0	-0.038	-0.013	5.864	0.311	0.311	0.000	0.000	0.000
5	X	5	PHE	0	0.022	0.008	8.246	0.133	0.133	0.000	0.000	0.000
6	X	6	TYR	0	0.007	-0.005	8.317	-0.027	-0.027	0.000	0.000	0.000
7	X	7	VAL	0	0.025	0.014	7.836	-0.062	-0.062	0.000	0.000	0.000
8	X	8	ASN	0	0.035	0.010	10.456	0.097	0.097	0.000	0.000	0.000
9	X	9	PRO	0	0.007	-0.004	12.509	-0.032	-0.032	0.000	0.000	0.000
10	X	10	ASN	0	0.016	-0.004	14.593	-0.003	-0.003	0.000	0.000	0.000
11	X	11	MET	0	-0.038	0.024	13.189	-0.004	-0.004	0.000	0.000	0.000
12	X	12	SER	0	0.099	0.037	18.279	0.006	0.006	0.000	0.000	0.000
13	X	13	SER	0	0.030	0.018	16.942	0.005	0.005	0.000	0.000	0.000
14	X	14	ALA	0	0.014	0.001	14.815	-0.003	-0.003	0.000	0.000	0.000
15	X	15	GLU	-1	-0.961	-0.980	16.526	0.014	0.014	0.000	0.000	0.000
16	X	16	TRP	0	-0.004	-0.006	19.849	0.003	0.003	0.000	0.000	0.000
17	X	17	VAL	0	0.010	-0.009	15.776	0.003	0.003	0.000	0.000	0.000
18	X	18	ARG	1	0.815	0.906	16.092	-0.023	-0.023	0.000	0.000	0.000
19	X	19	ASN	0	0.006	0.008	19.546	0.014	0.014	0.000	0.000	0.000
20	X	20	ASN	0	-0.094	-0.030	22.026	0.004	0.004	0.000	0.000	0.000
21	X	21	PRO	0	0.019	0.016	20.640	-0.013	-0.013	0.000	0.000	0.000
22	X	22	ASN	0	-0.010	-0.019	21.649	-0.007	-0.007	0.000	0.000	0.000
23	X	23	ASP	-1	-0.779	-0.853	23.508	-0.074	-0.074	0.000	0.000	0.000
24	X	24	PRO	0	0.020	0.000	23.209	-0.007	-0.007	0.000	0.000	0.000
25	X	25	ARG	1	0.814	0.879	22.753	0.067	0.067	0.000	0.000	0.000
26	X	26	THR	0	-0.025	-0.018	18.411	-0.022	-0.022	0.000	0.000	0.000
27	X	27	PRO	0	-0.031	-0.016	17.009	-0.017	-0.017	0.000	0.000	0.000
28	X	28	VAL	0	0.069	0.043	16.002	-0.031	-0.031	0.000	0.000	0.000
29	X	29	ILE	0	0.025	0.013	16.483	-0.035	-0.035	0.000	0.000	0.000
30	X	30	ARG	1	0.907	0.957	12.722	0.124	0.124	0.000	0.000	0.000
31	X	31	ASP	-1	-0.929	-0.968	11.822	-0.344	-0.344	0.000	0.000	0.000
32	X	32	ARG	1	0.813	0.891	11.819	0.259	0.259	0.000	0.000	0.000
33	X	33	ILE	0	0.033	0.010	14.263	-0.011	-0.011	0.000	0.000	0.000
34	X	34	ALA	0	-0.037	-0.023	13.620	-0.012	-0.012	0.000	0.000	0.000
35	X	35	SER	0	-0.044	-0.013	8.478	0.050	0.050	0.000	0.000	0.000
36	X	36	VAL	0	0.017	0.025	8.426	-0.158	-0.158	0.000	0.000	0.000
37	X	37	PRO	0	-0.042	-0.022	8.411	0.122	0.122	0.000	0.000	0.000
38	X	38	GLN	0	0.044	0.016	11.134	0.001	0.001	0.000	0.000	0.000
39	X	39	GLY	0	-0.004	0.006	14.925	0.032	0.032	0.000	0.000	0.000
40	X	40	THR	0	-0.039	-0.009	17.240	0.011	0.011	0.000	0.000	0.000
41	X	41	TRP	0	-0.012	-0.028	19.535	0.011	0.011	0.000	0.000	0.000
42	X	42	PHE	0	-0.026	-0.013	21.512	0.007	0.007	0.000	0.000	0.000
43	X	43	ALA	0	0.022	-0.004	26.149	-0.002	-0.002	0.000	0.000	0.000
44	X	44	HIS	0	0.013	0.017	28.959	0.000	0.000	0.000	0.000	0.000
45	X	45	HIS	0	0.041	0.020	31.506	0.002	0.002	0.000	0.000	0.000
46	X	46	ASN	0	-0.001	-0.001	29.054	-0.002	-0.002	0.000	0.000	0.000
47	X	47	PRO	0	0.042	0.023	32.623	0.003	0.003	0.000	0.000	0.000
48	X	48	GLY	0	-0.009	0.005	34.336	0.000	0.000	0.000	0.000	0.000
49	X	49	GLN	0	-0.054	-0.047	30.442	0.001	0.001	0.000	0.000	0.000
50	X	50	ILE	0	-0.036	0.009	26.999	0.005	0.005	0.000	0.000	0.000
51	X	51	THR	0	0.019	-0.010	27.234	0.003	0.003	0.000	0.000	0.000
52	X	52	GLY	0	0.010	0.002	26.573	0.006	0.006	0.000	0.000	0.000
53	X	53	GLN	0	0.000	-0.007	24.624	0.004	0.004	0.000	0.000	0.000
54	X	54	VAL	0	0.032	0.025	22.715	0.006	0.006	0.000	0.000	0.000
55	X	55	ASP	-1	-0.861	-0.939	21.681	0.102	0.102	0.000	0.000	0.000
56	X	56	ALA	0	-0.018	0.001	21.322	0.016	0.016	0.000	0.000	0.000
57	X	57	LEU	0	-0.019	-0.007	16.430	0.019	0.019	0.000	0.000	0.000
58	X	58	MET	0	-0.012	-0.008	16.898	0.017	0.017	0.000	0.000	0.000
59	X	59	SER	0	-0.011	-0.001	17.216	0.026	0.026	0.000	0.000	0.000
60	X	60	ALA	0	-0.019	0.001	15.083	0.035	0.035	0.000	0.000	0.000
61	X	61	ALA	0	-0.011	-0.005	12.573	0.057	0.057	0.000	0.000	0.000
62	X	62	GLN	0	0.052	0.014	12.346	0.052	0.052	0.000	0.000	0.000
63	X	63	ALA	0	-0.061	-0.026	13.797	0.042	0.042	0.000	0.000	0.000
64	X	64	ALA	0	-0.049	-0.023	9.001	0.068	0.068	0.000	0.000	0.000
65	X	65	GLY	0	-0.014	0.009	8.665	0.195	0.195	0.000	0.000	0.000
66	X	66	LYS	1	0.825	0.920	3.595	-1.071	-0.987	0.001	-0.029	-0.055
67	X	67	ILE	0	0.027	0.013	10.096	-0.024	-0.024	0.000	0.000	0.000
68	X	68	PRO	0	-0.017	-0.009	12.688	-0.054	-0.054	0.000	0.000	0.000
69	X	69	ILE	0	0.033	0.028	13.790	-0.003	-0.003	0.000	0.000	0.000
70	X	70	LEU	0	-0.037	-0.023	16.772	0.008	0.008	0.000	0.000	0.000
71	X	71	VAL	0	0.012	0.015	20.231	-0.007	-0.007	0.000	0.000	0.000
72	X	72	VAL	0	-0.022	0.006	23.272	0.007	0.007	0.000	0.000	0.000
73	X	73	SER	0	-0.009	-0.023	26.840	-0.007	-0.007	0.000	0.000	0.000
74	X	74	ASN	0	0.007	-0.004	29.495	-0.001	-0.001	0.000	0.000	0.000
75	X	75	ALA	0	-0.010	0.010	32.622	0.003	0.003	0.000	0.000	0.000
76	X	76	PRO	0	0.000	0.001	35.110	-0.003	-0.003	0.000	0.000	0.000
77	X	77	GLY	0	0.047	0.000	38.346	0.000	0.000	0.000	0.000	0.000
78	X	78	ARG	1	0.830	0.918	31.229	0.037	0.037	0.000	0.000	0.000
79	X	79	ASP	-1	-0.782	-0.860	38.298	-0.026	-0.026	0.000	0.000	0.000
80	X	125	CYS	0	-0.138	-0.048	41.540	0.002	0.002	0.000	0.000	0.000
81	X	81	GLY	0	0.005	0.000	42.830	0.002	0.002	0.000	0.000	0.000
82	X	82	ASN	0	-0.017	0.009	40.674	-0.001	-0.001	0.000	0.000	0.000
83	X	83	HIS	0	-0.075	-0.047	42.502	0.001	0.001	0.000	0.000	0.000
84	X	84	SER	0	-0.028	-0.015	43.643	0.001	0.001	0.000	0.000	0.000
85	X	85	SER	0	-0.095	-0.079	39.298	-0.001	-0.001	0.000	0.000	0.000
86	X	86	GLY	0	0.012	0.036	37.338	0.002	0.002	0.000	0.000	0.000
87	X	87	GLY	0	-0.004	-0.004	35.156	-0.002	-0.002	0.000	0.000	0.000
88	X	88	ALA	0	-0.008	-0.020	36.222	0.003	0.003	0.000	0.000	0.000
89	X	89	PRO	0	0.037	0.015	37.692	-0.002	-0.002	0.000	0.000	0.000
90	X	90	SER	0	-0.008	0.003	40.563	0.000	0.000	0.000	0.000	0.000
91	X	91	HIS	0	0.118	0.059	38.887	0.001	0.001	0.000	0.000	0.000
92	X	92	SER	0	-0.006	-0.001	39.206	0.001	0.001	0.000	0.000	0.000
93	X	93	ALA	0	0.005	0.004	39.543	0.002	0.002	0.000	0.000	0.000
94	X	94	TYR	0	-0.044	-0.039	31.008	0.003	0.003	0.000	0.000	0.000
95	X	95	ARG	1	0.881	0.933	34.907	0.009	0.009	0.000	0.000	0.000
96	X	96	SER	0	0.056	0.032	35.563	0.002	0.002	0.000	0.000	0.000
97	X	97	TRP	0	-0.023	-0.019	28.706	0.001	0.001	0.000	0.000	0.000
98	X	98	ILE	0	0.014	0.004	28.842	0.002	0.002	0.000	0.000	0.000
99	X	99	ASP	-1	-0.792	-0.863	30.631	0.012	0.012	0.000	0.000	0.000
100	X	100	GLU	-1	-0.910	-0.958	31.577	0.023	0.023	0.000	0.000	0.000
101	X	101	PHE	0	-0.008	0.000	23.639	0.006	0.006	0.000	0.000	0.000
102	X	102	ALA	0	0.001	-0.006	26.949	0.006	0.006	0.000	0.000	0.000
103	X	103	ALA	0	-0.008	0.005	27.452	0.006	0.006	0.000	0.000	0.000
104	X	104	GLY	0	-0.016	-0.004	25.850	0.007	0.007	0.000	0.000	0.000
105	X	105	LEU	0	-0.008	-0.016	22.152	0.010	0.010	0.000	0.000	0.000
106	X	106	LYS	1	0.907	0.961	22.634	-0.067	-0.067	0.000	0.000	0.000
107	X	107	ASN	0	-0.014	-0.011	23.667	0.005	0.005	0.000	0.000	0.000
108	X	108	ARG	1	0.799	0.918	18.661	-0.101	-0.101	0.000	0.000	0.000
109	X	109	PRO	0	0.016	0.025	15.836	-0.020	-0.020	0.000	0.000	0.000
110	X	110	ALA	0	0.041	-0.002	17.193	0.010	0.010	0.000	0.000	0.000
111	X	111	TYR	0	-0.017	0.004	16.915	-0.011	-0.011	0.000	0.000	0.000
112	X	112	ILE	0	0.004	0.001	18.958	-0.004	-0.004	0.000	0.000	0.000
113	X	113	ILE	0	0.014	0.005	20.645	-0.002	-0.002	0.000	0.000	0.000
114	X	114	VAL	0	0.008	-0.015	23.864	0.006	0.006	0.000	0.000	0.000
115	X	115	GLU	-1	-0.662	-0.842	27.530	-0.029	-0.029	0.000	0.000	0.000
116	X	116	PRO	0	0.018	0.004	26.254	-0.001	-0.001	0.000	0.000	0.000
117	X	117	ASP	-1	-0.854	-0.944	28.920	-0.063	-0.063	0.000	0.000	0.000
118	X	118	LEU	0	-0.039	-0.007	32.109	0.003	0.003	0.000	0.000	0.000
119	X	119	ILE	0	0.046	0.004	33.455	0.002	0.002	0.000	0.000	0.000
120	X	120	SER	0	0.011	-0.011	33.493	0.002	0.002	0.000	0.000	0.000
121	X	121	LEU	0	0.013	0.017	35.151	0.001	0.001	0.000	0.000	0.000
122	X	122	MET	0	-0.002	0.019	38.059	0.003	0.003	0.000	0.000	0.000
123	X	123	SER	0	-0.017	-0.016	39.671	0.002	0.002	0.000	0.000	0.000
124	X	124	SER	0	-0.031	-0.008	41.683	0.001	0.001	0.000	0.000	0.000
125	X	126	MET	0	0.027	0.005	45.557	0.000	0.000	0.000	0.000	0.000
126	X	127	GLN	0	0.050	0.019	46.631	-0.001	-0.001	0.000	0.000	0.000
127	X	128	HIS	0	0.003	0.001	46.636	-0.001	-0.001	0.000	0.000	0.000
128	X	129	VAL	0	0.031	0.025	42.731	0.000	0.000	0.000	0.000	0.000
129	X	130	GLN	0	-0.022	-0.038	42.212	-0.001	-0.001	0.000	0.000	0.000
130	X	131	GLN	0	-0.003	-0.012	41.856	-0.001	-0.001	0.000	0.000	0.000
131	X	132	GLU	-1	-0.856	-0.928	42.396	-0.010	-0.010	0.000	0.000	0.000
132	X	133	VAL	0	-0.034	-0.009	37.100	0.001	0.001	0.000	0.000	0.000
133	X	134	LEU	0	-0.010	-0.011	37.437	-0.001	-0.001	0.000	0.000	0.000
134	X	135	GLU	-1	-0.914	-0.960	37.918	-0.011	-0.011	0.000	0.000	0.000
135	X	136	THR	0	-0.051	-0.029	35.367	0.003	0.003	0.000	0.000	0.000
136	X	137	MET	0	-0.035	0.003	30.897	0.002	0.002	0.000	0.000	0.000
137	X	138	ALA	0	0.027	0.016	33.398	0.001	0.001	0.000	0.000	0.000
138	X	139	TYR	0	-0.119	-0.097	34.659	0.001	0.001	0.000	0.000	0.000
139	X	140	ALA	0	0.032	0.012	31.019	0.003	0.003	0.000	0.000	0.000
140	X	141	GLY	0	0.027	0.009	29.681	0.002	0.002	0.000	0.000	0.000
141	X	142	LYS	1	0.787	0.871	30.059	0.011	0.011	0.000	0.000	0.000
142	X	143	ALA	0	0.022	0.024	31.928	0.004	0.004	0.000	0.000	0.000
143	X	144	LEU	0	-0.005	-0.012	26.103	0.005	0.005	0.000	0.000	0.000
144	X	145	LYS	1	0.860	0.934	27.180	0.009	0.009	0.000	0.000	0.000
145	X	146	ALA	0	-0.026	-0.003	28.348	0.005	0.005	0.000	0.000	0.000
146	X	147	GLY	0	0.002	0.020	27.812	0.005	0.005	0.000	0.000	0.000
147	X	148	SER	0	-0.053	-0.064	22.182	0.010	0.010	0.000	0.000	0.000
148	X	149	SER	0	0.018	0.017	25.345	-0.005	-0.005	0.000	0.000	0.000
149	X	150	GLN	0	-0.024	-0.015	19.104	0.001	0.001	0.000	0.000	0.000
150	X	151	ALA	0	-0.039	-0.004	20.672	-0.004	-0.004	0.000	0.000	0.000
151	X	152	ARG	1	0.929	0.957	19.680	0.016	0.016	0.000	0.000	0.000
152	X	153	ILE	0	0.009	0.010	22.081	-0.006	-0.006	0.000	0.000	0.000
153	X	154	TYR	0	-0.055	-0.058	20.416	-0.001	-0.001	0.000	0.000	0.000
154	X	155	PHE	0	0.017	-0.007	25.386	0.001	0.001	0.000	0.000	0.000
155	X	156	ASP	-1	-0.833	-0.892	27.243	-0.079	-0.079	0.000	0.000	0.000
156	X	157	ALA	0	0.033	0.006	28.644	0.006	0.006	0.000	0.000	0.000
157	X	158	GLY	0	0.005	0.037	30.309	0.000	0.000	0.000	0.000	0.000
158	X	159	HIS	1	0.861	0.908	29.271	0.070	0.070	0.000	0.000	0.000
159	X	160	SER	0	-0.033	-0.026	30.590	0.007	0.007	0.000	0.000	0.000
160	X	161	ALA	0	-0.043	-0.022	32.713	0.000	0.000	0.000	0.000	0.000
161	X	162	TRP	0	-0.045	-0.021	32.735	0.001	0.001	0.000	0.000	0.000
162	X	163	HIS	0	0.057	0.031	36.239	0.001	0.001	0.000	0.000	0.000
163	X	164	SER	0	-0.023	-0.005	37.481	-0.003	-0.003	0.000	0.000	0.000
164	X	165	PRO	0	0.084	0.016	35.592	0.002	0.002	0.000	0.000	0.000
165	X	166	ALA	0	0.017	0.018	36.925	0.001	0.001	0.000	0.000	0.000
166	X	167	GLN	0	-0.023	-0.005	39.900	0.003	0.003	0.000	0.000	0.000
167	X	168	MET	0	0.021	0.024	33.725	0.004	0.004	0.000	0.000	0.000
168	X	169	ALA	0	0.015	0.000	36.041	0.002	0.002	0.000	0.000	0.000
169	X	170	SER	0	-0.026	-0.011	37.021	0.003	0.003	0.000	0.000	0.000
170	X	171	TRP	0	0.034	0.010	37.476	0.002	0.002	0.000	0.000	0.000
171	X	172	LEU	0	0.026	0.006	32.333	0.002	0.002	0.000	0.000	0.000
172	X	173	GLN	0	-0.012	-0.011	35.923	0.004	0.004	0.000	0.000	0.000
173	X	174	GLN	0	-0.040	-0.011	38.265	0.004	0.004	0.000	0.000	0.000
174	X	175	ALA	0	-0.035	0.006	35.562	0.002	0.002	0.000	0.000	0.000
175	X	176	ASP	-1	-0.772	-0.884	35.812	-0.011	-0.011	0.000	0.000	0.000
176	X	177	ILE	0	0.018	0.014	30.266	0.002	0.002	0.000	0.000	0.000
177	X	178	SER	0	0.004	0.001	32.273	-0.001	-0.001	0.000	0.000	0.000
178	X	179	ASN	0	-0.064	-0.025	33.171	0.003	0.003	0.000	0.000	0.000
179	X	180	SER	0	-0.088	-0.052	32.359	0.006	0.006	0.000	0.000	0.000
180	X	181	ALA	0	-0.009	0.006	28.296	0.001	0.001	0.000	0.000	0.000
181	X	182	HIS	0	-0.041	-0.009	24.685	-0.001	-0.001	0.000	0.000	0.000
182	X	183	GLY	0	0.041	0.015	26.233	-0.005	-0.005	0.000	0.000	0.000
183	X	184	ILE	0	-0.037	0.003	26.434	0.006	0.006	0.000	0.000	0.000
184	X	185	ALA	0	0.032	0.016	24.075	-0.009	-0.009	0.000	0.000	0.000
185	X	186	THR	0	-0.044	-0.041	24.742	0.006	0.006	0.000	0.000	0.000
186	X	187	ASN	0	0.006	-0.022	24.222	0.001	0.001	0.000	0.000	0.000
187	X	188	THR	0	0.007	0.001	23.929	-0.011	-0.011	0.000	0.000	0.000
188	X	189	SER	0	-0.010	-0.008	24.121	0.007	0.007	0.000	0.000	0.000
189	X	190	ASN	0	-0.056	-0.009	25.678	0.004	0.004	0.000	0.000	0.000
190	X	191	TYR	0	0.000	-0.018	25.596	-0.012	-0.012	0.000	0.000	0.000
191	X	192	ARG	1	0.872	0.954	27.341	0.084	0.084	0.000	0.000	0.000
192	X	193	TRP	0	0.111	0.050	25.948	-0.014	-0.014	0.000	0.000	0.000
193	X	194	THR	0	0.059	0.021	21.741	0.012	0.012	0.000	0.000	0.000
194	X	195	ALA	0	-0.004	0.006	24.810	0.005	0.005	0.000	0.000	0.000
195	X	196	ASP	-1	-0.869	-0.937	27.379	-0.094	-0.094	0.000	0.000	0.000
196	X	197	GLU	-1	-0.743	-0.848	25.858	-0.093	-0.093	0.000	0.000	0.000
197	X	198	VAL	0	0.023	0.012	24.179	0.006	0.006	0.000	0.000	0.000
198	X	199	ALA	0	-0.026	-0.009	26.863	0.008	0.008	0.000	0.000	0.000
199	X	200	TYR	0	-0.037	-0.041	29.893	0.008	0.008	0.000	0.000	0.000
200	X	201	ALA	0	0.049	0.020	27.218	0.007	0.007	0.000	0.000	0.000
201	X	202	LYS	1	0.848	0.902	27.262	0.111	0.111	0.000	0.000	0.000
202	X	203	ALA	0	-0.031	-0.004	30.172	0.007	0.007	0.000	0.000	0.000
203	X	204	VAL	0	-0.020	-0.009	31.671	0.006	0.006	0.000	0.000	0.000
204	X	205	LEU	0	0.002	-0.007	27.199	0.006	0.006	0.000	0.000	0.000
205	X	206	SER	0	-0.058	-0.024	31.920	0.006	0.006	0.000	0.000	0.000
206	X	207	ALA	0	-0.017	-0.010	34.567	0.004	0.004	0.000	0.000	0.000
207	X	208	ILE	0	-0.055	-0.017	32.732	0.004	0.004	0.000	0.000	0.000
208	X	209	GLY	0	0.012	0.016	35.262	0.004	0.004	0.000	0.000	0.000
209	X	210	ASN	0	-0.008	-0.010	32.280	0.002	0.002	0.000	0.000	0.000
210	X	211	PRO	0	0.013	-0.003	31.415	-0.004	-0.004	0.000	0.000	0.000
211	X	212	SER	0	-0.073	-0.038	28.294	-0.004	-0.004	0.000	0.000	0.000
212	X	213	LEU	0	-0.006	0.012	26.939	-0.002	-0.002	0.000	0.000	0.000
213	X	214	ARG	1	0.871	0.946	22.991	0.064	0.064	0.000	0.000	0.000
214	X	215	ALA	0	0.006	0.000	24.118	0.007	0.007	0.000	0.000	0.000
215	X	216	VAL	0	-0.021	0.003	19.481	-0.012	-0.012	0.000	0.000	0.000
216	X	217	ILE	0	-0.006	-0.005	20.614	0.013	0.013	0.000	0.000	0.000
217	X	218	ASP	-1	-0.688	-0.837	20.064	-0.183	-0.183	0.000	0.000	0.000
218	X	219	THR	0	-0.046	-0.039	17.283	0.018	0.018	0.000	0.000	0.000
219	X	220	SER	0	0.009	-0.007	18.488	-0.015	-0.015	0.000	0.000	0.000
220	X	221	ARG	1	0.813	0.894	19.519	0.106	0.106	0.000	0.000	0.000
221	X	222	ASN	0	-0.016	-0.019	22.152	-0.003	-0.003	0.000	0.000	0.000
222	X	223	GLY	0	0.035	0.026	22.592	0.003	0.003	0.000	0.000	0.000
223	X	224	ASN	0	-0.053	-0.023	23.234	-0.004	-0.004	0.000	0.000	0.000
224	X	225	GLY	0	-0.009	0.002	26.456	0.012	0.012	0.000	0.000	0.000
225	X	226	PRO	0	-0.033	-0.010	28.375	0.000	0.000	0.000	0.000	0.000
226	X	227	ALA	0	0.025	0.017	30.931	0.001	0.001	0.000	0.000	0.000
227	X	228	GLY	0	0.026	0.013	33.859	0.005	0.005	0.000	0.000	0.000
228	X	229	ASN	0	-0.047	-0.049	34.999	-0.008	-0.008	0.000	0.000	0.000
229	X	230	GLU	-1	-0.939	-0.960	34.444	-0.057	-0.057	0.000	0.000	0.000
230	X	231	TRP	0	-0.006	-0.013	31.579	-0.007	-0.007	0.000	0.000	0.000
231	X	267	CYS	0	-0.080	-0.034	30.887	0.002	0.002	0.000	0.000	0.000
232	X	233	ASP	-1	-0.736	-0.871	29.338	-0.070	-0.070	0.000	0.000	0.000
233	X	234	PRO	0	-0.015	0.015	29.942	0.002	0.002	0.000	0.000	0.000
234	X	235	SER	0	0.044	0.015	29.989	-0.007	-0.007	0.000	0.000	0.000
235	X	236	GLY	0	0.002	-0.012	29.961	0.000	0.000	0.000	0.000	0.000
236	X	237	ARG	1	0.814	0.910	26.158	0.105	0.105	0.000	0.000	0.000
237	X	238	ALA	0	0.069	0.032	22.916	0.001	0.001	0.000	0.000	0.000
238	X	239	ILE	0	-0.034	-0.012	16.559	0.004	0.004	0.000	0.000	0.000
239	X	240	GLY	0	0.054	0.023	19.507	0.002	0.002	0.000	0.000	0.000
240	X	241	THR	0	-0.044	-0.033	14.911	-0.022	-0.022	0.000	0.000	0.000
241	X	242	PRO	0	0.027	0.023	11.682	0.033	0.033	0.000	0.000	0.000
242	X	243	SER	0	-0.003	-0.015	11.401	-0.005	-0.005	0.000	0.000	0.000
243	X	244	THR	0	0.003	0.017	10.836	-0.117	-0.117	0.000	0.000	0.000
244	X	245	THR	0	0.069	0.024	11.877	0.059	0.059	0.000	0.000	0.000
245	X	246	ASN	0	-0.063	-0.022	11.263	0.140	0.140	0.000	0.000	0.000
246	X	247	THR	0	-0.011	-0.010	14.947	-0.010	-0.010	0.000	0.000	0.000
247	X	248	GLY	0	-0.015	0.000	18.450	0.013	0.013	0.000	0.000	0.000
248	X	249	ASP	-1	-0.812	-0.908	20.506	-0.095	-0.095	0.000	0.000	0.000
249	X	250	PRO	0	-0.001	0.001	21.922	-0.004	-0.004	0.000	0.000	0.000
250	X	251	MET	0	-0.043	-0.016	23.393	0.009	0.009	0.000	0.000	0.000
251	X	252	ILE	0	-0.051	-0.022	20.575	0.008	0.008	0.000	0.000	0.000
252	X	253	ASP	-1	-0.782	-0.864	18.821	-0.105	-0.105	0.000	0.000	0.000
253	X	254	ALA	0	-0.034	-0.038	15.723	-0.022	-0.022	0.000	0.000	0.000
254	X	255	PHE	0	-0.022	0.001	16.384	0.034	0.034	0.000	0.000	0.000
255	X	256	LEU	0	0.003	-0.007	14.903	-0.045	-0.045	0.000	0.000	0.000
256	X	257	TRP	0	-0.003	0.022	15.205	0.017	0.017	0.000	0.000	0.000
257	X	258	ILE	0	-0.011	-0.004	16.989	0.014	0.014	0.000	0.000	0.000
258	X	259	LYS	1	0.881	0.954	19.584	0.105	0.105	0.000	0.000	0.000
259	X	260	LEU	0	-0.002	0.006	17.791	-0.022	-0.022	0.000	0.000	0.000
260	X	261	PRO	0	-0.014	-0.014	17.679	0.020	0.020	0.000	0.000	0.000
261	X	262	GLY	0	0.020	-0.003	20.090	-0.001	-0.001	0.000	0.000	0.000
262	X	263	GLU	-1	-0.932	-0.963	21.568	-0.059	-0.059	0.000	0.000	0.000
263	X	264	ALA	0	-0.028	-0.002	24.255	-0.005	-0.005	0.000	0.000	0.000
264	X	265	ASP	-1	-0.794	-0.914	27.773	-0.086	-0.086	0.000	0.000	0.000
265	X	266	GLY	0	-0.048	-0.025	29.642	0.005	0.005	0.000	0.000	0.000
266	X	268	ILE	0	-0.033	-0.009	28.805	0.003	0.003	0.000	0.000	0.000
267	X	269	ALA	0	-0.030	-0.019	30.410	0.003	0.003	0.000	0.000	0.000
268	X	270	GLY	0	0.022	0.016	32.492	-0.001	-0.001	0.000	0.000	0.000
269	X	271	ALA	0	0.026	-0.005	29.693	-0.003	-0.003	0.000	0.000	0.000
270	X	272	GLY	0	-0.008	0.002	25.727	0.006	0.006	0.000	0.000	0.000
271	X	273	GLN	0	-0.030	-0.006	25.340	0.001	0.001	0.000	0.000	0.000
272	X	274	PHE	0	0.010	0.006	20.405	-0.007	-0.007	0.000	0.000	0.000
273	X	275	VAL	0	0.001	0.009	24.764	0.008	0.008	0.000	0.000	0.000
274	X	276	PRO	0	-0.001	0.001	23.672	-0.010	-0.010	0.000	0.000	0.000
275	X	277	GLN	0	-0.004	-0.016	24.350	-0.008	-0.008	0.000	0.000	0.000
276	X	278	ALA	0	0.055	0.033	26.334	-0.007	-0.007	0.000	0.000	0.000
277	X	279	ALA	0	0.017	0.001	20.881	-0.010	-0.010	0.000	0.000	0.000
278	X	280	TYR	0	-0.035	-0.024	21.738	-0.016	-0.016	0.000	0.000	0.000
279	X	281	GLU	-1	-0.877	-0.944	22.877	-0.107	-0.107	0.000	0.000	0.000
280	X	282	MET	0	-0.026	0.000	21.799	-0.005	-0.005	0.000	0.000	0.000
281	X	283	ALA	0	-0.007	-0.010	18.676	-0.019	-0.019	0.000	0.000	0.000
282	X	284	ILE	0	-0.073	-0.040	20.131	-0.021	-0.021	0.000	0.000	0.000
283	X	285	ALA	0	-0.056	-0.016	22.355	0.004	0.004	0.000	0.000	0.000
284	X	286	ALA	-1	-0.887	-0.906	19.391	-0.279	-0.279	0.000	0.000	0.000

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