FMO DATABASE

FMODB ID: JMZQ9

Calculation Name: 4DIO-A-Xray309

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4DIO

Chain ID: A

ChEMBL ID:

UniProt ID: F7X914

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	355
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4841761.499687
FMO2-HF: Nuclear repulsion	4712818.526152
FMO2-HF: Total energy	-128942.973536
FMO2-MP2: Total energy	-129316.623194

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:31:ACE )

Summations of interaction energy for fragment #1(A:31: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.
0.849	1.692	-0.004	-0.302	-0.536	0

Interaction energy analysis for fragmet #1(A:31:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.036 / q_NPA : -0.028

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	A	33	ILE	0	-0.021	0.001	3.810	1.690	2.272	-0.006	-0.242	-0.333
4	A	34	VAL	0	-0.008	0.003	6.715	0.093	0.093	0.000	0.000	0.000
5	A	35	PHE	0	0.007	0.000	10.036	0.128	0.128	0.000	0.000	0.000
6	A	36	ILE	0	-0.030	-0.010	13.115	0.005	0.005	0.000	0.000	0.000
7	A	37	ALA	0	0.023	0.004	16.287	0.024	0.024	0.000	0.000	0.000
8	A	38	LYS	1	0.896	0.937	19.221	0.078	0.078	0.000	0.000	0.000
9	A	39	GLU	-1	-0.793	-0.881	22.545	-0.143	-0.143	0.000	0.000	0.000
10	A	40	SER	0	-0.002	-0.024	25.256	0.012	0.012	0.000	0.000	0.000
11	A	41	ASP	-1	-0.886	-0.927	27.772	-0.065	-0.065	0.000	0.000	0.000
12	A	42	PRO	0	0.023	0.013	30.737	0.002	0.002	0.000	0.000	0.000
13	A	43	ASN	0	-0.037	-0.024	33.340	0.008	0.008	0.000	0.000	0.000
14	A	44	GLU	-1	-0.768	-0.847	27.734	-0.080	-0.080	0.000	0.000	0.000
15	A	45	GLY	0	0.031	0.020	29.207	-0.001	-0.001	0.000	0.000	0.000
16	A	46	ARG	1	0.744	0.838	26.343	0.084	0.084	0.000	0.000	0.000
17	A	47	VAL	0	0.027	0.010	20.824	-0.006	-0.006	0.000	0.000	0.000
18	A	48	ALA	0	0.005	0.006	18.697	0.004	0.004	0.000	0.000	0.000
19	A	49	GLY	0	0.043	0.030	18.084	-0.014	-0.014	0.000	0.000	0.000
20	A	50	SER	0	0.040	0.033	18.750	0.017	0.017	0.000	0.000	0.000
21	A	51	VAL	0	0.100	0.035	18.453	-0.003	-0.003	0.000	0.000	0.000
22	A	52	GLU	-1	-0.939	-0.976	18.221	-0.019	-0.019	0.000	0.000	0.000
23	A	53	SER	0	-0.010	-0.007	16.591	0.005	0.005	0.000	0.000	0.000
24	A	54	VAL	0	0.055	0.030	13.798	-0.022	-0.022	0.000	0.000	0.000
25	A	55	LYS	1	0.970	0.986	13.266	-0.055	-0.055	0.000	0.000	0.000
26	A	56	LYS	1	0.851	0.935	13.541	0.091	0.091	0.000	0.000	0.000
27	A	57	LEU	0	0.047	0.022	10.530	0.008	0.008	0.000	0.000	0.000
28	A	58	LYS	1	0.898	0.964	8.410	-0.364	-0.364	0.000	0.000	0.000
29	A	59	SER	0	-0.107	-0.055	8.997	0.086	0.086	0.000	0.000	0.000
30	A	60	LEU	0	-0.055	-0.035	9.305	0.047	0.047	0.000	0.000	0.000
31	A	61	GLY	0	0.021	0.023	5.669	-0.086	-0.086	0.000	0.000	0.000
32	A	62	PHE	0	-0.029	0.003	3.930	0.047	0.308	0.002	-0.060	-0.203
33	A	63	ASP	-1	-0.896	-0.938	4.905	0.695	0.695	0.000	0.000	0.000
34	A	64	VAL	0	-0.005	-0.014	6.425	-0.303	-0.303	0.000	0.000	0.000
35	A	65	VAL	0	0.017	0.015	10.071	0.091	0.091	0.000	0.000	0.000
36	A	66	VAL	0	-0.024	-0.013	12.401	-0.034	-0.034	0.000	0.000	0.000
37	A	67	GLU	-1	-0.863	-0.913	16.139	-0.109	-0.109	0.000	0.000	0.000
38	A	68	ALA	0	0.023	0.002	18.664	0.012	0.012	0.000	0.000	0.000
39	A	69	GLY	0	-0.040	-0.036	21.503	-0.005	-0.005	0.000	0.000	0.000
40	A	70	ALA	0	0.016	0.011	20.775	0.002	0.002	0.000	0.000	0.000
41	A	71	GLY	0	0.054	0.027	22.835	-0.003	-0.003	0.000	0.000	0.000
42	A	72	LEU	0	-0.009	0.006	24.145	0.007	0.007	0.000	0.000	0.000
43	A	73	GLY	0	-0.013	0.003	27.388	0.005	0.005	0.000	0.000	0.000
44	A	74	SER	0	0.007	-0.034	26.103	0.003	0.003	0.000	0.000	0.000
45	A	75	ARG	1	0.832	0.913	27.852	0.028	0.028	0.000	0.000	0.000
46	A	76	ILE	0	-0.033	-0.003	22.078	0.006	0.006	0.000	0.000	0.000
47	A	77	PRO	0	-0.021	-0.009	24.424	-0.006	-0.006	0.000	0.000	0.000
48	A	78	ASP	-1	-0.737	-0.891	21.058	-0.034	-0.034	0.000	0.000	0.000
49	A	79	GLN	0	0.053	0.031	20.548	0.003	0.003	0.000	0.000	0.000
50	A	80	GLU	-1	-0.962	-0.988	21.712	0.035	0.035	0.000	0.000	0.000
51	A	81	TYR	0	-0.016	-0.051	17.698	0.003	0.003	0.000	0.000	0.000
52	A	82	GLU	-1	-0.877	-0.932	16.899	0.060	0.060	0.000	0.000	0.000
53	A	83	LYS	1	0.835	0.937	17.273	-0.019	-0.019	0.000	0.000	0.000
54	A	84	ALA	0	-0.106	-0.053	17.159	0.013	0.013	0.000	0.000	0.000
55	A	85	GLY	0	-0.012	-0.014	13.650	0.000	0.000	0.000	0.000	0.000
56	A	86	ALA	0	-0.038	-0.011	12.524	0.038	0.038	0.000	0.000	0.000
57	A	87	ARG	1	0.895	0.940	8.357	0.024	0.024	0.000	0.000	0.000
58	A	88	VAL	0	0.017	0.004	14.043	-0.043	-0.043	0.000	0.000	0.000
59	A	89	GLY	0	0.043	0.018	15.634	0.012	0.012	0.000	0.000	0.000
60	A	90	THR	0	-0.059	-0.039	16.570	0.004	0.004	0.000	0.000	0.000
61	A	91	ALA	0	0.078	0.023	17.438	-0.022	-0.022	0.000	0.000	0.000
62	A	92	ALA	0	-0.034	-0.011	18.231	-0.022	-0.022	0.000	0.000	0.000
63	A	93	ASP	-1	-0.821	-0.913	13.034	-0.138	-0.138	0.000	0.000	0.000
64	A	94	ALA	0	0.018	0.031	13.127	-0.077	-0.077	0.000	0.000	0.000
65	A	95	LYS	1	0.929	0.968	14.714	0.150	0.150	0.000	0.000	0.000
66	A	96	THR	0	-0.112	-0.077	10.588	-0.016	-0.016	0.000	0.000	0.000
67	A	97	ALA	0	-0.019	0.007	9.533	-0.149	-0.149	0.000	0.000	0.000
68	A	98	ASP	-1	-0.796	-0.891	6.271	-2.228	-2.228	0.000	0.000	0.000
69	A	99	VAL	0	-0.041	-0.026	9.494	0.138	0.138	0.000	0.000	0.000
70	A	100	ILE	0	-0.022	0.004	11.778	0.044	0.044	0.000	0.000	0.000
71	A	101	LEU	0	-0.020	-0.014	14.020	0.024	0.024	0.000	0.000	0.000
72	A	102	LYS	1	0.885	0.910	16.583	0.173	0.173	0.000	0.000	0.000
73	A	103	VAL	0	-0.036	0.006	20.268	0.002	0.002	0.000	0.000	0.000
74	A	104	ARG	1	0.854	0.898	23.731	0.084	0.084	0.000	0.000	0.000
75	A	105	ARG	1	0.918	0.968	24.432	0.104	0.104	0.000	0.000	0.000
76	A	106	PRO	0	-0.020	0.007	21.715	0.009	0.009	0.000	0.000	0.000
77	A	107	SER	0	0.009	-0.004	24.416	0.009	0.009	0.000	0.000	0.000
78	A	108	ALA	0	0.028	-0.012	26.522	-0.009	-0.009	0.000	0.000	0.000
79	A	109	GLN	0	-0.042	-0.019	27.679	-0.002	-0.002	0.000	0.000	0.000
80	A	110	GLU	-1	-0.796	-0.867	22.864	-0.134	-0.134	0.000	0.000	0.000
81	A	111	ILE	0	0.035	0.019	21.741	-0.017	-0.017	0.000	0.000	0.000
82	A	112	SER	0	-0.006	0.004	21.674	-0.013	-0.013	0.000	0.000	0.000
83	A	113	GLY	0	-0.077	-0.048	20.437	-0.001	-0.001	0.000	0.000	0.000
84	A	114	TYR	0	-0.001	0.004	16.882	-0.018	-0.018	0.000	0.000	0.000
85	A	115	ARG	1	0.838	0.912	9.630	0.888	0.888	0.000	0.000	0.000
86	A	116	SER	0	0.027	0.009	16.240	-0.024	-0.024	0.000	0.000	0.000
87	A	117	GLY	0	-0.004	-0.019	15.120	-0.048	-0.048	0.000	0.000	0.000
88	A	118	ALA	0	-0.033	0.001	13.186	-0.088	-0.088	0.000	0.000	0.000
89	A	119	VAL	0	0.012	0.009	13.074	0.085	0.085	0.000	0.000	0.000
90	A	120	VAL	0	-0.014	0.003	14.721	-0.011	-0.011	0.000	0.000	0.000
91	A	121	ILE	0	-0.002	-0.006	15.188	0.029	0.029	0.000	0.000	0.000
92	A	122	ALA	0	-0.003	-0.013	18.683	0.008	0.008	0.000	0.000	0.000
93	A	123	ILE	0	-0.035	-0.012	22.006	0.006	0.006	0.000	0.000	0.000
94	A	124	MET	0	-0.009	-0.005	21.478	0.010	0.010	0.000	0.000	0.000
95	A	125	ASP	-1	-0.891	-0.961	26.443	-0.083	-0.083	0.000	0.000	0.000
96	A	126	PRO	0	0.044	0.036	28.817	0.004	0.004	0.000	0.000	0.000
97	A	127	TYR	0	-0.026	-0.018	30.578	0.004	0.004	0.000	0.000	0.000
98	A	128	GLY	0	0.034	0.026	34.186	0.003	0.003	0.000	0.000	0.000
99	A	129	ASN	0	-0.129	-0.072	31.724	0.005	0.005	0.000	0.000	0.000
100	A	130	GLU	-1	-0.774	-0.917	31.469	-0.121	-0.121	0.000	0.000	0.000
101	A	131	GLU	-1	-0.891	-0.934	31.962	-0.091	-0.091	0.000	0.000	0.000
102	A	132	ALA	0	-0.032	-0.016	28.987	-0.006	-0.006	0.000	0.000	0.000
103	A	133	ILE	0	0.011	0.016	27.408	-0.014	-0.014	0.000	0.000	0.000
104	A	134	SER	0	0.032	0.016	27.166	-0.014	-0.014	0.000	0.000	0.000
105	A	135	ALA	0	-0.031	-0.014	27.725	-0.007	-0.007	0.000	0.000	0.000
106	A	136	MET	0	-0.048	-0.031	23.315	-0.013	-0.013	0.000	0.000	0.000
107	A	137	ALA	0	0.027	0.023	23.020	-0.021	-0.021	0.000	0.000	0.000
108	A	138	GLY	0	0.023	0.017	24.123	-0.011	-0.011	0.000	0.000	0.000
109	A	139	ALA	0	-0.076	-0.030	21.898	0.000	0.000	0.000	0.000	0.000
110	A	140	GLY	0	-0.017	-0.024	20.729	-0.024	-0.024	0.000	0.000	0.000
111	A	141	LEU	0	-0.041	-0.006	18.057	-0.044	-0.044	0.000	0.000	0.000
112	A	142	THR	0	-0.003	0.021	16.490	0.031	0.031	0.000	0.000	0.000
113	A	143	THR	0	-0.016	-0.009	17.827	-0.022	-0.022	0.000	0.000	0.000
114	A	144	PHE	0	0.031	0.012	16.507	0.010	0.010	0.000	0.000	0.000
115	A	145	ALA	0	0.003	0.004	21.176	0.002	0.002	0.000	0.000	0.000
116	A	146	MET	0	0.008	-0.002	20.563	0.009	0.009	0.000	0.000	0.000
117	A	147	GLU	-1	-0.838	-0.924	24.285	-0.117	-0.117	0.000	0.000	0.000
118	A	148	LEU	0	-0.049	-0.021	26.538	0.010	0.010	0.000	0.000	0.000
119	A	149	MET	0	-0.008	0.011	23.245	-0.005	-0.005	0.000	0.000	0.000
120	A	150	PRO	0	0.013	0.002	25.850	0.012	0.012	0.000	0.000	0.000
121	A	151	ARG	1	0.888	0.956	28.507	0.074	0.074	0.000	0.000	0.000
122	A	152	ILE	0	0.025	0.017	28.343	0.008	0.008	0.000	0.000	0.000
123	A	153	THR	0	0.026	-0.004	30.361	-0.003	-0.003	0.000	0.000	0.000
124	A	154	ARG	1	0.974	0.972	25.303	0.062	0.062	0.000	0.000	0.000
125	A	155	ALA	0	0.013	0.017	25.677	-0.002	-0.002	0.000	0.000	0.000
126	A	156	GLN	0	0.018	-0.002	26.282	-0.004	-0.004	0.000	0.000	0.000
127	A	157	SER	0	-0.025	-0.001	23.612	-0.002	-0.002	0.000	0.000	0.000
128	A	158	MET	0	0.000	0.018	21.092	-0.008	-0.008	0.000	0.000	0.000
129	A	159	ASP	-1	-0.798	-0.893	23.764	-0.086	-0.086	0.000	0.000	0.000
130	A	160	VAL	0	0.055	0.025	24.416	0.009	0.009	0.000	0.000	0.000
131	A	161	LEU	0	-0.011	0.005	27.162	0.009	0.009	0.000	0.000	0.000
132	A	162	SER	0	-0.048	-0.037	30.563	0.008	0.008	0.000	0.000	0.000
133	A	163	SER	0	-0.006	0.002	26.876	0.007	0.007	0.000	0.000	0.000
134	A	164	GLN	0	0.029	0.015	27.982	0.005	0.005	0.000	0.000	0.000
135	A	165	ALA	0	0.030	0.018	31.153	0.005	0.005	0.000	0.000	0.000
136	A	166	ASN	0	-0.021	-0.027	33.351	0.007	0.007	0.000	0.000	0.000
137	A	167	LEU	0	0.005	0.015	30.592	0.004	0.004	0.000	0.000	0.000
138	A	168	ALA	0	0.028	0.009	34.765	0.003	0.003	0.000	0.000	0.000
139	A	169	GLY	0	0.024	0.008	36.890	0.003	0.003	0.000	0.000	0.000
140	A	170	TYR	0	-0.010	-0.003	37.663	0.003	0.003	0.000	0.000	0.000
141	A	171	GLN	0	0.008	-0.006	37.586	0.003	0.003	0.000	0.000	0.000
142	A	172	ALA	0	0.038	0.019	39.616	0.001	0.001	0.000	0.000	0.000
143	A	173	VAL	0	-0.028	-0.002	42.436	0.002	0.002	0.000	0.000	0.000
144	A	174	ILE	0	-0.052	-0.021	41.013	0.002	0.002	0.000	0.000	0.000
145	A	175	ASP	-1	-0.739	-0.846	41.743	-0.031	-0.031	0.000	0.000	0.000
146	A	176	ALA	0	-0.034	-0.016	44.541	0.001	0.001	0.000	0.000	0.000
147	A	177	ALA	0	-0.040	-0.039	47.486	0.001	0.001	0.000	0.000	0.000
148	A	178	TYR	0	-0.074	-0.020	46.362	0.002	0.002	0.000	0.000	0.000
149	A	179	GLU	-1	-0.814	-0.913	47.885	-0.023	-0.023	0.000	0.000	0.000
150	A	180	TYR	0	-0.062	-0.011	50.400	0.001	0.001	0.000	0.000	0.000
151	A	181	ASP	-1	-0.865	-0.919	53.081	-0.016	-0.016	0.000	0.000	0.000
152	A	182	ARG	1	0.813	0.894	55.460	0.016	0.016	0.000	0.000	0.000
153	A	183	ALA	0	0.017	0.014	54.161	-0.001	-0.001	0.000	0.000	0.000
154	A	184	LEU	0	0.024	0.002	49.317	0.000	0.000	0.000	0.000	0.000
155	A	185	PRO	0	0.038	0.032	52.236	0.000	0.000	0.000	0.000	0.000
156	A	186	MET	0	-0.019	-0.002	54.705	0.000	0.000	0.000	0.000	0.000
157	A	187	MET	0	-0.055	-0.023	56.530	0.001	0.001	0.000	0.000	0.000
158	A	188	MET	0	-0.008	-0.010	59.582	0.000	0.000	0.000	0.000	0.000
159	A	189	THR	0	-0.031	-0.044	61.993	0.000	0.000	0.000	0.000	0.000
160	A	190	ALA	0	0.037	0.005	64.608	0.000	0.000	0.000	0.000	0.000
161	A	191	ALA	0	-0.036	-0.006	66.544	0.000	0.000	0.000	0.000	0.000
162	A	192	GLY	0	0.055	0.041	67.696	0.000	0.000	0.000	0.000	0.000
163	A	193	THR	0	-0.049	-0.023	63.907	0.000	0.000	0.000	0.000	0.000
164	A	194	VAL	0	0.005	0.027	59.505	0.000	0.000	0.000	0.000	0.000
165	A	195	PRO	0	0.015	-0.011	60.684	0.000	0.000	0.000	0.000	0.000
166	A	196	ALA	0	0.039	0.024	56.361	0.000	0.000	0.000	0.000	0.000
167	A	197	ALA	0	-0.032	-0.004	54.050	0.000	0.000	0.000	0.000	0.000
168	A	198	LYS	1	0.823	0.913	55.306	0.015	0.015	0.000	0.000	0.000
169	A	199	ILE	0	0.059	0.031	49.254	-0.001	-0.001	0.000	0.000	0.000
170	A	200	PHE	0	-0.016	-0.017	51.938	0.000	0.000	0.000	0.000	0.000
171	A	201	VAL	0	0.008	0.004	45.329	-0.001	-0.001	0.000	0.000	0.000
172	A	202	MET	0	-0.031	-0.013	47.796	0.000	0.000	0.000	0.000	0.000
173	A	203	GLY	0	0.011	0.013	44.778	-0.002	-0.002	0.000	0.000	0.000
174	A	204	ALA	0	0.003	-0.018	44.244	0.000	0.000	0.000	0.000	0.000
175	A	205	GLY	0	-0.009	-0.007	40.112	0.000	0.000	0.000	0.000	0.000
176	A	206	VAL	0	0.000	0.002	34.388	0.002	0.002	0.000	0.000	0.000
177	A	207	ALA	0	0.044	0.020	37.740	0.002	0.002	0.000	0.000	0.000
178	A	208	GLY	0	0.042	0.021	38.989	0.002	0.002	0.000	0.000	0.000
179	A	209	LEU	0	-0.006	-0.005	40.316	0.003	0.003	0.000	0.000	0.000
180	A	210	GLN	0	-0.017	0.001	37.638	0.005	0.005	0.000	0.000	0.000
181	A	211	ALA	0	0.030	0.024	40.595	0.002	0.002	0.000	0.000	0.000
182	A	212	ILE	0	0.022	0.005	43.209	0.002	0.002	0.000	0.000	0.000
183	A	213	ALA	0	-0.008	0.001	42.427	0.002	0.002	0.000	0.000	0.000
184	A	214	THR	0	-0.030	-0.038	41.575	0.002	0.002	0.000	0.000	0.000
185	A	215	ALA	0	0.012	0.003	44.111	0.002	0.002	0.000	0.000	0.000
186	A	216	ARG	1	0.939	0.979	47.468	0.017	0.017	0.000	0.000	0.000
187	A	217	ARG	1	0.899	0.959	41.060	0.018	0.018	0.000	0.000	0.000
188	A	218	LEU	0	-0.026	-0.011	46.222	0.001	0.001	0.000	0.000	0.000
189	A	219	GLY	0	0.015	0.007	49.314	0.001	0.001	0.000	0.000	0.000
190	A	220	ALA	0	-0.006	0.009	51.297	0.000	0.000	0.000	0.000	0.000
191	A	221	VAL	0	-0.032	-0.021	53.113	0.000	0.000	0.000	0.000	0.000
192	A	222	VAL	0	-0.001	0.002	49.200	-0.001	-0.001	0.000	0.000	0.000
193	A	223	SER	0	-0.032	-0.009	52.570	0.000	0.000	0.000	0.000	0.000
194	A	224	ALA	0	0.033	0.003	48.723	-0.001	-0.001	0.000	0.000	0.000
195	A	225	THR	0	0.015	0.020	49.776	0.001	0.001	0.000	0.000	0.000
196	A	226	ASP	-1	-0.762	-0.877	45.296	-0.037	-0.037	0.000	0.000	0.000
197	A	227	VAL	0	0.047	0.024	47.031	0.001	0.001	0.000	0.000	0.000
198	A	228	ARG	1	0.862	0.929	41.328	0.039	0.039	0.000	0.000	0.000
199	A	229	PRO	0	0.079	0.022	48.201	0.000	0.000	0.000	0.000	0.000
200	A	230	ALA	0	0.007	0.007	46.447	0.001	0.001	0.000	0.000	0.000
201	A	231	ALA	0	0.003	0.005	46.037	0.000	0.000	0.000	0.000	0.000
202	A	232	LYS	1	0.925	0.973	46.986	0.020	0.020	0.000	0.000	0.000
203	A	233	GLU	-1	-0.932	-0.962	47.889	-0.021	-0.021	0.000	0.000	0.000
204	A	234	GLN	0	-0.004	-0.019	41.358	0.000	0.000	0.000	0.000	0.000
205	A	235	VAL	0	0.001	-0.008	46.246	0.001	0.001	0.000	0.000	0.000
206	A	236	ALA	0	0.006	0.005	48.087	0.001	0.001	0.000	0.000	0.000
207	A	237	SER	0	-0.026	-0.007	46.938	0.001	0.001	0.000	0.000	0.000
208	A	238	LEU	0	-0.065	-0.014	43.620	0.001	0.001	0.000	0.000	0.000
209	A	239	GLY	0	-0.057	-0.026	47.714	0.001	0.001	0.000	0.000	0.000
210	A	240	ALA	0	-0.037	-0.002	49.847	0.001	0.001	0.000	0.000	0.000
211	A	241	LYS	1	0.953	0.966	51.714	0.016	0.016	0.000	0.000	0.000
212	A	242	PHE	0	0.019	0.006	49.331	-0.001	-0.001	0.000	0.000	0.000
213	A	243	ILE	0	-0.036	-0.016	53.416	0.001	0.001	0.000	0.000	0.000
214	A	244	ALA	0	-0.021	-0.047	54.760	-0.001	-0.001	0.000	0.000	0.000
215	A	245	VAL	0	-0.012	0.003	56.869	0.001	0.001	0.000	0.000	0.000
216	A	246	GLU	-1	-1.029	-1.021	58.092	-0.019	-0.019	0.000	0.000	0.000
217	A	247	ASP	-1	-0.855	-0.918	59.758	-0.019	-0.019	0.000	0.000	0.000
218	A	248	NME	0	-0.052	-0.018	59.578	0.000	0.000	0.000	0.000	0.000
219	A	264	ACE	0	0.009	-0.014	55.486	0.000	0.000	0.000	0.000	0.000
220	A	265	GLY	0	-0.001	-0.006	56.101	0.000	0.000	0.000	0.000	0.000
221	A	266	GLU	-1	-0.877	-0.940	59.156	-0.022	-0.022	0.000	0.000	0.000
222	A	267	TYR	0	0.093	0.037	52.852	0.000	0.000	0.000	0.000	0.000
223	A	268	GLN	0	-0.042	-0.018	53.826	0.001	0.001	0.000	0.000	0.000
224	A	269	VAL	0	0.025	0.025	57.731	0.000	0.000	0.000	0.000	0.000
225	A	270	LYS	1	0.993	0.980	60.908	0.019	0.019	0.000	0.000	0.000
226	A	271	GLN	0	0.038	0.035	55.018	0.001	0.001	0.000	0.000	0.000
227	A	272	ALA	0	-0.010	0.000	57.634	0.000	0.000	0.000	0.000	0.000
228	A	273	ALA	0	-0.015	-0.008	58.599	0.000	0.000	0.000	0.000	0.000
229	A	274	LEU	0	0.017	0.022	58.422	0.001	0.001	0.000	0.000	0.000
230	A	275	VAL	0	-0.019	-0.013	55.033	0.000	0.000	0.000	0.000	0.000
231	A	276	ALA	0	0.057	0.005	57.957	0.000	0.000	0.000	0.000	0.000
232	A	277	GLU	-1	-1.017	-0.985	59.931	-0.017	-0.017	0.000	0.000	0.000
233	A	278	HIS	0	0.005	-0.013	55.349	0.001	0.001	0.000	0.000	0.000
234	A	279	ILE	0	-0.012	-0.028	54.509	0.000	0.000	0.000	0.000	0.000
235	A	280	ALA	0	0.059	0.062	58.071	0.000	0.000	0.000	0.000	0.000
236	A	281	LYS	1	0.873	0.951	60.539	0.017	0.017	0.000	0.000	0.000
237	A	282	GLN	0	-0.123	-0.087	55.689	0.001	0.001	0.000	0.000	0.000
238	A	283	ASP	-1	-0.877	-0.924	55.964	-0.016	-0.016	0.000	0.000	0.000
239	A	284	ILE	0	0.022	0.006	49.876	-0.001	-0.001	0.000	0.000	0.000
240	A	285	VAL	0	-0.009	-0.004	50.190	0.000	0.000	0.000	0.000	0.000
241	A	286	ILE	0	0.006	0.011	44.459	-0.001	-0.001	0.000	0.000	0.000
242	A	287	THR	0	0.012	0.012	45.492	0.001	0.001	0.000	0.000	0.000
243	A	288	THR	0	-0.029	-0.030	41.444	-0.002	-0.002	0.000	0.000	0.000
244	A	289	ALA	0	0.007	0.014	41.255	-0.002	-0.002	0.000	0.000	0.000
245	A	290	LEU	0	0.000	0.020	36.634	0.000	0.000	0.000	0.000	0.000
246	A	291	ILE	0	-0.029	-0.025	38.867	-0.001	-0.001	0.000	0.000	0.000
247	A	292	PRO	0	0.026	0.024	34.340	0.000	0.000	0.000	0.000	0.000
248	A	293	GLY	0	0.026	0.004	36.155	0.000	0.000	0.000	0.000	0.000
249	A	294	ARG	1	0.861	0.922	36.950	0.056	0.056	0.000	0.000	0.000
250	A	295	PRO	0	0.042	0.020	40.596	-0.001	-0.001	0.000	0.000	0.000
251	A	296	ALA	0	-0.009	0.005	42.864	0.000	0.000	0.000	0.000	0.000
252	A	297	PRO	0	-0.026	-0.009	44.178	0.002	0.002	0.000	0.000	0.000
253	A	298	ARG	1	0.865	0.917	47.457	0.037	0.037	0.000	0.000	0.000
254	A	299	LEU	0	-0.089	-0.049	47.090	0.001	0.001	0.000	0.000	0.000
255	A	300	VAL	0	0.030	0.002	51.263	0.001	0.001	0.000	0.000	0.000
256	A	301	THR	0	0.066	0.030	53.323	-0.001	-0.001	0.000	0.000	0.000
257	A	302	ARG	1	0.952	0.973	54.926	0.027	0.027	0.000	0.000	0.000
258	A	303	GLU	-1	-0.901	-0.943	57.827	-0.021	-0.021	0.000	0.000	0.000
259	A	304	MET	0	-0.016	0.011	55.865	0.001	0.001	0.000	0.000	0.000
260	A	305	LEU	0	-0.032	-0.016	53.802	0.000	0.000	0.000	0.000	0.000
261	A	306	ASP	-1	-0.941	-0.967	57.849	-0.019	-0.019	0.000	0.000	0.000
262	A	307	SER	0	-0.061	-0.027	60.564	0.001	0.001	0.000	0.000	0.000
263	A	308	MET	0	-0.075	-0.032	55.169	0.000	0.000	0.000	0.000	0.000
264	A	309	LYS	1	0.947	0.977	60.618	0.015	0.015	0.000	0.000	0.000
265	A	310	PRO	0	0.064	0.046	60.223	-0.001	-0.001	0.000	0.000	0.000
266	A	311	GLY	0	-0.030	-0.026	58.275	0.001	0.001	0.000	0.000	0.000
267	A	312	SER	0	-0.058	-0.046	56.231	0.000	0.000	0.000	0.000	0.000
268	A	313	VAL	0	0.019	0.006	50.133	-0.001	-0.001	0.000	0.000	0.000
269	A	314	VAL	0	-0.031	-0.016	50.451	0.000	0.000	0.000	0.000	0.000
270	A	315	VAL	0	-0.005	-0.005	43.942	-0.001	-0.001	0.000	0.000	0.000
271	A	316	ASP	-1	-0.699	-0.855	45.182	-0.039	-0.039	0.000	0.000	0.000
272	A	317	LEU	0	-0.050	-0.031	39.548	-0.002	-0.002	0.000	0.000	0.000
273	A	318	ALA	0	-0.014	-0.016	40.059	-0.004	-0.004	0.000	0.000	0.000
274	A	319	VAL	0	0.026	0.015	41.385	-0.001	-0.001	0.000	0.000	0.000
275	A	320	GLU	-1	-0.885	-0.951	36.411	-0.062	-0.062	0.000	0.000	0.000
276	A	321	ARG	1	0.821	0.908	34.109	0.070	0.070	0.000	0.000	0.000
277	A	322	GLY	0	0.043	0.028	40.993	0.001	0.001	0.000	0.000	0.000
278	A	323	GLY	0	0.042	0.048	44.038	0.003	0.003	0.000	0.000	0.000
279	A	324	ASN	0	-0.077	-0.051	44.604	0.001	0.001	0.000	0.000	0.000
280	A	325	ILE	0	-0.008	-0.009	47.446	0.002	0.002	0.000	0.000	0.000
281	A	326	GLU	-1	-0.889	-0.960	49.654	-0.029	-0.029	0.000	0.000	0.000
282	A	327	GLY	0	-0.047	-0.031	51.905	0.000	0.000	0.000	0.000	0.000
283	A	328	ALA	0	-0.006	0.006	46.943	0.001	0.001	0.000	0.000	0.000
284	A	329	GLU	-1	-0.846	-0.920	47.163	-0.033	-0.033	0.000	0.000	0.000
285	A	330	ALA	0	0.016	-0.009	41.655	0.000	0.000	0.000	0.000	0.000
286	A	331	GLY	0	-0.051	-0.010	41.871	0.000	0.000	0.000	0.000	0.000
287	A	332	LYS	1	0.867	0.910	42.450	0.033	0.033	0.000	0.000	0.000
288	A	333	VAL	0	-0.031	0.000	46.071	-0.001	-0.001	0.000	0.000	0.000
289	A	334	THR	0	-0.057	-0.015	48.528	0.001	0.001	0.000	0.000	0.000
290	A	335	GLU	-1	-0.836	-0.928	51.816	-0.020	-0.020	0.000	0.000	0.000
291	A	336	VAL	0	-0.051	-0.038	55.106	0.000	0.000	0.000	0.000	0.000
292	A	337	GLY	0	0.049	0.029	57.826	0.000	0.000	0.000	0.000	0.000
293	A	338	GLY	0	0.002	0.006	59.635	0.001	0.001	0.000	0.000	0.000
294	A	339	VAL	0	0.001	0.027	54.691	0.000	0.000	0.000	0.000	0.000
295	A	340	ARG	1	0.839	0.916	51.183	0.021	0.021	0.000	0.000	0.000
296	A	341	ILE	0	-0.017	-0.010	49.258	-0.001	-0.001	0.000	0.000	0.000
297	A	342	VAL	0	0.006	0.003	44.665	-0.001	-0.001	0.000	0.000	0.000
298	A	343	GLY	0	0.037	0.017	44.197	-0.001	-0.001	0.000	0.000	0.000
299	A	344	HIS	0	-0.010	-0.006	40.139	-0.003	-0.003	0.000	0.000	0.000
300	A	345	LEU	0	0.037	0.019	37.143	-0.001	-0.001	0.000	0.000	0.000
301	A	346	ASN	0	-0.094	-0.045	31.210	0.000	0.000	0.000	0.000	0.000
302	A	347	VAL	0	0.071	0.033	34.975	0.001	0.001	0.000	0.000	0.000
303	A	348	ALA	0	0.010	0.003	32.133	0.003	0.003	0.000	0.000	0.000
304	A	349	GLY	0	0.006	0.005	31.512	0.001	0.001	0.000	0.000	0.000
305	A	350	ARG	1	0.792	0.857	32.482	0.037	0.037	0.000	0.000	0.000
306	A	351	ILE	0	-0.070	-0.030	33.485	0.005	0.005	0.000	0.000	0.000
307	A	352	ALA	0	0.054	0.030	29.411	-0.002	-0.002	0.000	0.000	0.000
308	A	353	ALA	0	0.058	0.040	28.313	-0.004	-0.004	0.000	0.000	0.000
309	A	354	SER	0	-0.004	-0.007	27.795	-0.001	-0.001	0.000	0.000	0.000
310	A	355	ALA	0	-0.006	-0.009	28.286	-0.003	-0.003	0.000	0.000	0.000
311	A	356	SER	0	0.044	0.035	24.219	-0.010	-0.010	0.000	0.000	0.000
312	A	357	LEU	0	-0.032	0.008	23.659	-0.007	-0.007	0.000	0.000	0.000
313	A	358	LEU	0	-0.028	-0.025	23.844	-0.003	-0.003	0.000	0.000	0.000
314	A	359	TYR	0	-0.030	-0.036	21.940	-0.004	-0.004	0.000	0.000	0.000
315	A	360	ALA	0	0.051	0.022	19.445	-0.013	-0.013	0.000	0.000	0.000
316	A	361	LYS	1	0.911	0.964	19.112	0.049	0.049	0.000	0.000	0.000
317	A	362	ASN	0	-0.012	-0.023	20.186	-0.004	-0.004	0.000	0.000	0.000
318	A	363	LEU	0	0.054	0.025	17.375	-0.009	-0.009	0.000	0.000	0.000
319	A	364	VAL	0	-0.010	0.003	13.778	-0.022	-0.022	0.000	0.000	0.000
320	A	365	THR	0	-0.072	-0.039	15.603	-0.003	-0.003	0.000	0.000	0.000
321	A	366	PHE	0	0.051	0.009	17.968	0.002	0.002	0.000	0.000	0.000
322	A	367	LEU	0	0.032	0.020	10.881	0.003	0.003	0.000	0.000	0.000
323	A	368	GLU	-1	-0.857	-0.925	13.030	-0.139	-0.139	0.000	0.000	0.000
324	A	369	THR	0	-0.111	-0.066	14.106	0.004	0.004	0.000	0.000	0.000
325	A	370	MET	0	0.023	0.024	13.204	0.012	0.012	0.000	0.000	0.000
326	A	371	VAL	0	0.015	0.021	8.713	-0.080	-0.080	0.000	0.000	0.000
327	A	372	SER	0	-0.046	-0.035	10.322	0.125	0.125	0.000	0.000	0.000
328	A	373	LYS	1	0.856	0.916	11.570	0.180	0.180	0.000	0.000	0.000
329	A	374	GLU	-1	-0.835	-0.905	13.598	0.125	0.125	0.000	0.000	0.000
330	A	375	THR	0	-0.030	-0.018	10.460	0.053	0.053	0.000	0.000	0.000
331	A	376	LYS	1	0.716	0.847	8.483	-0.133	-0.133	0.000	0.000	0.000
332	A	377	ALA	0	0.082	0.049	5.802	0.080	0.080	0.000	0.000	0.000
333	A	378	LEU	0	-0.010	0.009	6.850	0.277	0.277	0.000	0.000	0.000
334	A	379	ALA	0	-0.034	-0.016	8.884	0.012	0.012	0.000	0.000	0.000
335	A	380	LEU	0	-0.016	-0.007	12.271	0.067	0.067	0.000	0.000	0.000
336	A	381	ASN	0	0.037	0.018	14.540	0.025	0.025	0.000	0.000	0.000
337	A	382	MET	0	-0.004	-0.004	18.091	0.006	0.006	0.000	0.000	0.000
338	A	383	GLU	-1	-0.928	-0.963	20.997	-0.122	-0.122	0.000	0.000	0.000
339	A	384	ASP	-1	-0.904	-0.951	18.507	-0.191	-0.191	0.000	0.000	0.000
340	A	385	GLU	-1	-0.948	-0.986	21.996	-0.103	-0.103	0.000	0.000	0.000
341	A	386	LEU	0	-0.027	-0.025	20.740	0.004	0.004	0.000	0.000	0.000
342	A	387	VAL	0	0.025	0.020	18.338	-0.002	-0.002	0.000	0.000	0.000
343	A	388	LYS	1	0.927	0.968	21.269	0.137	0.137	0.000	0.000	0.000
344	A	389	ALA	0	-0.042	-0.009	24.626	0.008	0.008	0.000	0.000	0.000
345	A	390	THR	0	-0.026	-0.031	22.303	-0.002	-0.002	0.000	0.000	0.000
346	A	391	ALA	0	-0.014	-0.005	21.650	-0.007	-0.007	0.000	0.000	0.000
347	A	392	LEU	0	0.011	0.003	22.941	0.017	0.017	0.000	0.000	0.000
348	A	393	THR	0	-0.026	-0.020	22.224	0.013	0.013	0.000	0.000	0.000
349	A	394	HIS	0	-0.008	-0.053	17.282	-0.013	-0.013	0.000	0.000	0.000
350	A	395	GLY	0	0.019	0.031	20.032	0.020	0.020	0.000	0.000	0.000
351	A	396	GLY	0	-0.012	-0.001	21.360	0.016	0.016	0.000	0.000	0.000
352	A	397	ALA	0	-0.040	-0.012	23.910	0.019	0.019	0.000	0.000	0.000
353	A	398	VAL	0	0.051	0.017	25.070	-0.016	-0.016	0.000	0.000	0.000
354	A	399	VAL	0	-0.091	-0.036	24.095	0.007	0.007	0.000	0.000	0.000
355	A	400	NME	0	0.018	0.016	27.186	0.003	0.003	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:31:ACE )