FMO DATABASE

FMODB ID: P893Y

Calculation Name: 3FTD-A-Xray25

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3FTD

Chain ID: A

ChEMBL ID:

UniProt ID: O67680

Base Structure: X-ray

Registration Date: 2018-07-25

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	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	406
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3762591.82485
FMO2-HF: Nuclear repulsion	3655280.327352
FMO2-HF: Total energy	-107311.497498
FMO2-MP2: Total energy	-107624.656519

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:6:ACE)

Summations of interaction energy for fragment #1(A:6: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.
0.654	1.603	-0.007	-0.482	-0.46	0

Interaction energy analysis for fragmet #1(A:6:ACE)

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 : 0.012

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	8	PHE	0	0.055	0.038	3.819	0.769	1.608	-0.012	-0.405	-0.421
4	A	9	GLY	0	-0.002	-0.011	7.044	0.092	0.092	0.000	0.000	0.000
5	A	10	GLN	0	0.011	0.025	3.942	-0.279	-0.169	0.005	-0.077	-0.039
6	A	11	HIS	0	-0.024	-0.007	7.677	0.133	0.133	0.000	0.000	0.000
7	A	12	LEU	0	-0.020	-0.006	11.258	0.030	0.030	0.000	0.000	0.000
8	A	13	LEU	0	0.009	0.029	11.376	-0.069	-0.069	0.000	0.000	0.000
9	A	14	VAL	0	-0.018	-0.017	14.570	0.038	0.038	0.000	0.000	0.000
10	A	15	SER	0	0.011	0.003	17.443	-0.029	-0.029	0.000	0.000	0.000
11	A	16	GLU	-1	-0.704	-0.884	16.029	-0.293	-0.293	0.000	0.000	0.000
12	A	17	GLY	0	-0.006	0.018	19.663	0.001	0.001	0.000	0.000	0.000
13	A	18	VAL	0	0.003	-0.005	22.077	0.008	0.008	0.000	0.000	0.000
14	A	19	LEU	0	0.008	0.005	16.721	0.008	0.008	0.000	0.000	0.000
15	A	20	LYS	1	0.949	0.979	20.018	0.209	0.209	0.000	0.000	0.000
16	A	21	LYS	1	0.933	0.990	23.483	0.088	0.088	0.000	0.000	0.000
17	A	22	ILE	0	-0.013	-0.019	22.411	0.008	0.008	0.000	0.000	0.000
18	A	23	ALA	0	0.031	0.015	22.925	0.006	0.006	0.000	0.000	0.000
19	A	24	GLU	-1	-0.942	-0.944	24.950	-0.091	-0.091	0.000	0.000	0.000
20	A	25	GLU	-1	-0.915	-0.961	28.314	-0.069	-0.069	0.000	0.000	0.000
21	A	26	LEU	0	-0.043	-0.024	25.003	0.008	0.008	0.000	0.000	0.000
22	A	27	ASN	0	-0.013	0.005	29.266	0.002	0.002	0.000	0.000	0.000
23	A	28	ILE	0	-0.022	-0.016	25.243	0.003	0.003	0.000	0.000	0.000
24	A	29	GLU	-1	-0.797	-0.874	29.493	-0.078	-0.078	0.000	0.000	0.000
25	A	30	GLU	-1	-0.763	-0.859	30.922	-0.111	-0.111	0.000	0.000	0.000
26	A	31	GLY	0	-0.022	0.002	31.045	0.007	0.007	0.000	0.000	0.000
27	A	32	ASN	0	0.027	0.019	29.433	0.001	0.001	0.000	0.000	0.000
28	A	33	THR	0	0.017	0.009	26.964	-0.009	-0.009	0.000	0.000	0.000
29	A	34	VAL	0	-0.009	-0.004	23.513	0.008	0.008	0.000	0.000	0.000
30	A	35	VAL	0	0.009	0.002	23.612	-0.007	-0.007	0.000	0.000	0.000
31	A	36	GLU	-1	-0.778	-0.892	17.098	-0.257	-0.257	0.000	0.000	0.000
32	A	37	VAL	0	-0.037	-0.024	20.435	0.002	0.002	0.000	0.000	0.000
33	A	38	GLY	0	-0.038	-0.030	19.761	-0.006	-0.006	0.000	0.000	0.000
34	A	39	GLY	0	0.014	0.000	16.086	-0.008	-0.008	0.000	0.000	0.000
35	A	40	GLY	0	0.005	0.001	13.090	0.000	0.000	0.000	0.000	0.000
36	A	41	THR	0	0.001	-0.001	13.625	-0.053	-0.053	0.000	0.000	0.000
37	A	42	GLY	0	0.073	0.044	10.459	-0.024	-0.024	0.000	0.000	0.000
38	A	43	ASN	0	-0.052	-0.037	11.298	-0.077	-0.077	0.000	0.000	0.000
39	A	44	LEU	0	-0.017	0.004	13.358	0.033	0.033	0.000	0.000	0.000
40	A	45	THR	0	0.034	-0.001	14.272	0.016	0.016	0.000	0.000	0.000
41	A	46	LYS	1	0.940	0.972	10.680	0.741	0.741	0.000	0.000	0.000
42	A	47	VAL	0	0.009	0.017	15.667	0.035	0.035	0.000	0.000	0.000
43	A	48	LEU	0	-0.011	-0.014	18.834	0.029	0.029	0.000	0.000	0.000
44	A	49	LEU	0	-0.001	0.014	16.531	0.022	0.022	0.000	0.000	0.000
45	A	50	GLN	0	-0.089	-0.030	19.050	-0.018	-0.018	0.000	0.000	0.000
46	A	51	HIS	0	-0.054	-0.013	21.971	0.029	0.029	0.000	0.000	0.000
47	A	52	PRO	0	0.053	0.028	24.806	-0.010	-0.010	0.000	0.000	0.000
48	A	53	LEU	0	-0.026	-0.001	22.502	0.011	0.011	0.000	0.000	0.000
49	A	54	LYS	1	0.995	1.006	26.368	0.087	0.087	0.000	0.000	0.000
50	A	55	LYS	1	0.853	0.915	23.659	0.135	0.135	0.000	0.000	0.000
51	A	56	LEU	0	-0.005	0.002	18.838	0.008	0.008	0.000	0.000	0.000
52	A	57	TYR	0	-0.023	-0.035	21.060	-0.010	-0.010	0.000	0.000	0.000
53	A	58	VAL	0	0.031	0.017	15.763	0.006	0.006	0.000	0.000	0.000
54	A	59	ILE	0	-0.034	-0.006	18.724	0.005	0.005	0.000	0.000	0.000
55	A	60	GLU	-1	-0.771	-0.875	13.670	-0.169	-0.169	0.000	0.000	0.000
56	A	61	LEU	0	0.000	0.006	17.087	0.007	0.007	0.000	0.000	0.000
57	A	62	ASP	-1	-0.797	-0.886	11.337	-0.024	-0.024	0.000	0.000	0.000
58	A	63	ARG	1	0.952	0.944	12.748	-0.029	-0.029	0.000	0.000	0.000
59	A	64	GLU	-1	-0.806	-0.865	6.214	0.449	0.449	0.000	0.000	0.000
60	A	65	MET	0	-0.057	-0.002	8.290	-0.209	-0.209	0.000	0.000	0.000
61	A	66	VAL	0	-0.050	-0.026	9.678	-0.101	-0.101	0.000	0.000	0.000
62	A	67	GLU	-1	-0.856	-0.920	8.289	-0.254	-0.254	0.000	0.000	0.000
63	A	68	ASN	0	0.009	-0.008	4.817	-0.198	-0.198	0.000	0.000	0.000
64	A	69	LEU	0	-0.036	-0.008	7.788	-0.117	-0.117	0.000	0.000	0.000
65	A	70	LYS	1	0.918	0.968	11.155	0.229	0.229	0.000	0.000	0.000
66	A	71	SER	0	-0.037	-0.009	8.517	-0.008	-0.008	0.000	0.000	0.000
67	A	72	ILE	0	-0.059	-0.032	10.475	-0.005	-0.005	0.000	0.000	0.000
68	A	73	GLY	0	0.012	0.009	12.787	0.064	0.064	0.000	0.000	0.000
69	A	74	ASP	-1	-0.785	-0.868	15.731	-0.200	-0.200	0.000	0.000	0.000
70	A	75	GLU	-1	-0.883	-0.943	18.531	-0.147	-0.147	0.000	0.000	0.000
71	A	76	ARG	1	0.714	0.843	21.282	0.214	0.214	0.000	0.000	0.000
72	A	77	LEU	0	-0.039	0.005	14.960	0.013	0.013	0.000	0.000	0.000
73	A	78	GLU	-1	-0.746	-0.823	19.446	-0.119	-0.119	0.000	0.000	0.000
74	A	79	VAL	0	-0.017	-0.007	14.724	0.005	0.005	0.000	0.000	0.000
75	A	80	ILE	0	-0.021	-0.011	18.028	0.019	0.019	0.000	0.000	0.000
76	A	81	ASN	0	-0.070	-0.049	17.032	0.010	0.010	0.000	0.000	0.000
77	A	82	GLU	-1	-0.785	-0.858	19.089	-0.032	-0.032	0.000	0.000	0.000
78	A	83	ASP	-1	-0.751	-0.875	21.024	-0.052	-0.052	0.000	0.000	0.000
79	A	84	ALA	0	0.045	0.004	22.521	0.003	0.003	0.000	0.000	0.000
80	A	85	SER	0	-0.119	-0.065	24.221	0.005	0.005	0.000	0.000	0.000
81	A	86	LYS	1	0.880	0.934	26.713	0.027	0.027	0.000	0.000	0.000
82	A	87	PHE	0	0.057	0.037	25.715	0.003	0.003	0.000	0.000	0.000
83	A	88	PRO	0	0.038	0.035	27.849	-0.001	-0.001	0.000	0.000	0.000
84	A	89	PHE	0	0.055	0.021	25.633	-0.003	-0.003	0.000	0.000	0.000
85	A	120	CYS	0	-0.079	-0.021	29.611	-0.004	-0.004	0.000	0.000	0.000
86	A	91	SER	0	-0.084	-0.036	29.914	0.001	0.001	0.000	0.000	0.000
87	A	92	LEU	0	0.031	0.026	25.675	-0.001	-0.001	0.000	0.000	0.000
88	A	93	GLY	0	0.030	0.019	29.427	-0.005	-0.005	0.000	0.000	0.000
89	A	94	LYS	1	0.946	0.980	32.168	0.052	0.052	0.000	0.000	0.000
90	A	95	GLU	-1	-0.772	-0.855	33.645	-0.063	-0.063	0.000	0.000	0.000
91	A	96	LEU	0	-0.016	0.016	28.684	-0.007	-0.007	0.000	0.000	0.000
92	A	97	LYS	1	0.852	0.928	28.478	0.098	0.098	0.000	0.000	0.000
93	A	98	VAL	0	0.008	0.009	25.859	-0.009	-0.009	0.000	0.000	0.000
94	A	99	VAL	0	0.028	0.009	22.239	0.005	0.005	0.000	0.000	0.000
95	A	100	GLY	0	0.046	0.030	21.366	-0.009	-0.009	0.000	0.000	0.000
96	A	101	ASN	0	0.004	0.009	18.621	0.034	0.034	0.000	0.000	0.000
97	A	102	LEU	0	0.004	0.007	20.389	-0.003	-0.003	0.000	0.000	0.000
98	A	103	PRO	0	0.089	0.060	19.378	0.009	0.009	0.000	0.000	0.000
99	A	104	TYR	0	0.082	0.027	21.988	0.003	0.003	0.000	0.000	0.000
100	A	105	ASN	0	0.002	0.015	23.322	-0.006	-0.006	0.000	0.000	0.000
101	A	106	VAL	0	0.065	0.038	22.673	0.004	0.004	0.000	0.000	0.000
102	A	107	ALA	0	0.013	0.024	25.832	-0.004	-0.004	0.000	0.000	0.000
103	A	108	SER	0	0.027	-0.008	26.963	-0.002	-0.002	0.000	0.000	0.000
104	A	109	LEU	0	-0.015	0.008	28.192	0.000	0.000	0.000	0.000	0.000
105	A	110	ILE	0	0.057	0.030	23.410	0.000	0.000	0.000	0.000	0.000
106	A	111	ILE	0	-0.010	0.008	27.817	-0.002	-0.002	0.000	0.000	0.000
107	A	112	GLU	-1	-0.714	-0.813	30.554	-0.027	-0.027	0.000	0.000	0.000
108	A	113	ASN	0	-0.017	-0.021	28.226	0.006	0.006	0.000	0.000	0.000
109	A	114	THR	0	0.023	0.002	29.393	-0.003	-0.003	0.000	0.000	0.000
110	A	115	VAL	0	-0.021	0.002	31.523	0.000	0.000	0.000	0.000	0.000
111	A	116	TYR	0	-0.063	-0.048	34.017	0.003	0.003	0.000	0.000	0.000
112	A	117	ASN	0	-0.025	-0.013	32.057	0.001	0.001	0.000	0.000	0.000
113	A	118	LYS	1	0.928	0.954	34.495	0.034	0.034	0.000	0.000	0.000
114	A	119	ASP	-1	-0.877	-0.948	36.486	-0.042	-0.042	0.000	0.000	0.000
115	A	121	VAL	0	0.014	0.020	31.263	-0.006	-0.006	0.000	0.000	0.000
116	A	122	PRO	0	0.027	0.033	33.439	0.004	0.004	0.000	0.000	0.000
117	A	123	LEU	0	0.006	0.000	31.490	0.003	0.003	0.000	0.000	0.000
118	A	124	ALA	0	0.016	0.014	29.296	-0.005	-0.005	0.000	0.000	0.000
119	A	125	VAL	0	-0.015	0.006	26.769	0.007	0.007	0.000	0.000	0.000
120	A	126	PHE	0	0.028	0.009	25.467	-0.006	-0.006	0.000	0.000	0.000
121	A	127	MET	0	-0.059	-0.001	21.687	0.007	0.007	0.000	0.000	0.000
122	A	128	VAL	0	0.010	0.011	24.768	0.000	0.000	0.000	0.000	0.000
123	A	129	GLN	0	0.015	0.018	26.955	0.004	0.004	0.000	0.000	0.000
124	A	130	LYS	1	0.956	0.973	28.562	0.027	0.027	0.000	0.000	0.000
125	A	131	GLU	-1	-0.872	-0.943	31.586	-0.022	-0.022	0.000	0.000	0.000
126	A	132	VAL	0	-0.024	-0.006	30.271	0.001	0.001	0.000	0.000	0.000
127	A	133	ALA	0	0.023	0.007	31.426	0.000	0.000	0.000	0.000	0.000
128	A	134	GLU	-1	-0.865	-0.920	33.227	-0.028	-0.028	0.000	0.000	0.000
129	A	135	LYS	1	0.961	1.002	35.945	0.022	0.022	0.000	0.000	0.000
130	A	136	LEU	0	-0.034	0.001	32.535	0.001	0.001	0.000	0.000	0.000
131	A	137	GLN	0	-0.054	-0.045	36.782	-0.001	-0.001	0.000	0.000	0.000
132	A	138	GLY	0	0.030	0.018	38.678	0.001	0.001	0.000	0.000	0.000
133	A	139	LYS	1	0.935	0.978	41.458	0.034	0.034	0.000	0.000	0.000
134	A	140	LYS	1	0.910	0.956	39.697	0.027	0.027	0.000	0.000	0.000
135	A	141	ASP	-1	-0.738	-0.856	39.639	-0.017	-0.017	0.000	0.000	0.000
136	A	142	THR	0	-0.062	-0.042	40.707	-0.002	-0.002	0.000	0.000	0.000
137	A	143	GLY	0	0.005	-0.001	39.762	0.001	0.001	0.000	0.000	0.000
138	A	144	TRP	0	0.030	0.011	36.118	-0.001	-0.001	0.000	0.000	0.000
139	A	145	LEU	0	0.012	0.014	33.102	-0.001	-0.001	0.000	0.000	0.000
140	A	146	SER	0	-0.010	-0.010	37.714	-0.002	-0.002	0.000	0.000	0.000
141	A	147	VAL	0	0.032	0.024	38.926	-0.001	-0.001	0.000	0.000	0.000
142	A	148	PHE	0	-0.028	-0.006	36.723	-0.001	-0.001	0.000	0.000	0.000
143	A	149	VAL	0	0.025	0.004	35.173	-0.001	-0.001	0.000	0.000	0.000
144	A	150	ARG	1	0.901	0.944	38.130	0.029	0.029	0.000	0.000	0.000
145	A	151	THR	0	-0.045	-0.006	40.909	0.001	0.001	0.000	0.000	0.000
146	A	152	PHE	0	-0.018	-0.029	39.376	0.001	0.001	0.000	0.000	0.000
147	A	153	TYR	0	-0.004	0.007	35.041	-0.001	-0.001	0.000	0.000	0.000
148	A	154	ASP	-1	-0.846	-0.904	39.124	-0.037	-0.037	0.000	0.000	0.000
149	A	155	VAL	0	-0.036	-0.029	35.327	-0.004	-0.004	0.000	0.000	0.000
150	A	156	ASN	0	-0.042	-0.013	35.522	0.005	0.005	0.000	0.000	0.000
151	A	157	TYR	0	-0.006	-0.033	33.473	-0.003	-0.003	0.000	0.000	0.000
152	A	158	VAL	0	0.022	0.014	30.838	0.002	0.002	0.000	0.000	0.000
153	A	159	MET	0	0.005	0.003	27.834	0.000	0.000	0.000	0.000	0.000
154	A	160	THR	0	0.015	0.024	30.758	-0.001	-0.001	0.000	0.000	0.000
155	A	161	VAL	0	0.010	0.008	24.428	-0.002	-0.002	0.000	0.000	0.000
156	A	162	PRO	0	-0.029	-0.017	27.256	0.004	0.004	0.000	0.000	0.000
157	A	163	PRO	0	0.041	0.003	25.003	-0.006	-0.006	0.000	0.000	0.000
158	A	164	ARG	1	0.982	0.983	23.343	0.023	0.023	0.000	0.000	0.000
159	A	165	PHE	0	-0.039	0.004	22.502	-0.003	-0.003	0.000	0.000	0.000
160	A	166	PHE	0	-0.008	-0.004	19.233	-0.017	-0.017	0.000	0.000	0.000
161	A	167	VAL	0	-0.009	0.038	16.228	0.019	0.019	0.000	0.000	0.000
162	A	168	PRO	0	0.109	0.028	15.582	-0.016	-0.016	0.000	0.000	0.000
163	A	169	PRO	0	0.001	0.002	18.610	-0.011	-0.011	0.000	0.000	0.000
164	A	170	PRO	0	-0.011	0.034	22.061	0.011	0.011	0.000	0.000	0.000
165	A	171	LYS	1	0.959	0.954	23.981	-0.013	-0.013	0.000	0.000	0.000
166	A	172	VAL	0	-0.042	-0.004	27.319	0.001	0.001	0.000	0.000	0.000
167	A	173	GLN	0	-0.008	-0.025	27.452	-0.003	-0.003	0.000	0.000	0.000
168	A	174	SER	0	-0.001	-0.004	25.507	0.001	0.001	0.000	0.000	0.000
169	A	175	ALA	0	-0.013	-0.011	27.744	0.002	0.002	0.000	0.000	0.000
170	A	176	VAL	0	0.042	0.030	26.274	-0.003	-0.003	0.000	0.000	0.000
171	A	177	ILE	0	-0.028	-0.015	28.829	0.007	0.007	0.000	0.000	0.000
172	A	178	LYS	1	0.959	0.984	30.171	0.068	0.068	0.000	0.000	0.000
173	A	179	LEU	0	-0.039	-0.018	32.025	0.006	0.006	0.000	0.000	0.000
174	A	180	VAL	0	0.021	0.007	34.098	-0.005	-0.005	0.000	0.000	0.000
175	A	181	LYS	1	0.853	0.948	36.830	0.051	0.051	0.000	0.000	0.000
176	A	182	ASN	0	-0.049	-0.035	38.644	0.001	0.001	0.000	0.000	0.000
177	A	183	GLU	-1	-0.867	-0.916	42.006	-0.036	-0.036	0.000	0.000	0.000
178	A	184	LYS	1	0.823	0.929	42.593	0.037	0.037	0.000	0.000	0.000
179	A	185	PHE	0	0.024	0.006	46.475	0.002	0.002	0.000	0.000	0.000
180	A	186	PRO	0	0.044	0.042	46.810	-0.001	-0.001	0.000	0.000	0.000
181	A	187	VAL	0	-0.021	-0.013	44.903	0.002	0.002	0.000	0.000	0.000
182	A	188	LYS	1	1.002	1.012	45.527	0.018	0.018	0.000	0.000	0.000
183	A	189	ASP	-1	-0.846	-0.934	44.809	-0.022	-0.022	0.000	0.000	0.000
184	A	190	LEU	0	0.054	0.016	39.266	0.001	0.001	0.000	0.000	0.000
185	A	191	LYS	1	0.972	0.988	37.282	0.026	0.026	0.000	0.000	0.000
186	A	192	ASN	0	0.013	0.014	41.996	0.002	0.002	0.000	0.000	0.000
187	A	193	TYR	0	-0.002	-0.012	43.097	0.002	0.002	0.000	0.000	0.000
188	A	194	LYS	1	0.843	0.917	36.427	0.023	0.023	0.000	0.000	0.000
189	A	195	LYS	1	0.887	0.960	42.209	0.015	0.015	0.000	0.000	0.000
190	A	196	PHE	0	0.026	0.029	44.471	0.001	0.001	0.000	0.000	0.000
191	A	197	LEU	0	0.004	0.001	42.441	0.001	0.001	0.000	0.000	0.000
192	A	198	THR	0	-0.012	-0.024	40.203	0.001	0.001	0.000	0.000	0.000
193	A	199	LYS	1	0.961	0.988	43.011	0.010	0.010	0.000	0.000	0.000
194	A	200	ILE	0	0.004	0.016	46.460	0.001	0.001	0.000	0.000	0.000
195	A	201	PHE	0	0.039	0.016	43.306	0.001	0.001	0.000	0.000	0.000
196	A	202	GLN	0	-0.043	0.025	41.959	0.002	0.002	0.000	0.000	0.000
197	A	203	ASN	0	-0.031	-0.033	45.684	0.001	0.001	0.000	0.000	0.000
198	A	204	ARG	1	1.001	1.002	43.519	0.011	0.011	0.000	0.000	0.000
199	A	205	ARG	1	0.988	1.004	47.139	0.005	0.005	0.000	0.000	0.000
200	A	206	LYS	1	0.901	0.977	49.894	0.006	0.006	0.000	0.000	0.000
201	A	207	VAL	0	0.004	0.026	52.508	-0.001	-0.001	0.000	0.000	0.000
202	A	208	LEU	0	0.108	0.034	51.499	0.001	0.001	0.000	0.000	0.000
203	A	209	ARG	1	0.979	0.999	54.951	0.006	0.006	0.000	0.000	0.000
204	A	210	LYS	1	0.818	0.916	55.535	0.005	0.005	0.000	0.000	0.000
205	A	211	LYS	1	0.690	0.850	48.762	0.011	0.011	0.000	0.000	0.000
206	A	212	ILE	0	0.017	0.017	52.330	0.000	0.000	0.000	0.000	0.000
207	A	213	PRO	0	0.069	0.036	56.008	0.000	0.000	0.000	0.000	0.000
208	A	214	GLU	-1	-0.844	-0.960	59.722	-0.008	-0.008	0.000	0.000	0.000
209	A	215	GLU	-1	-0.929	-0.957	61.733	-0.009	-0.009	0.000	0.000	0.000
210	A	216	LEU	0	0.078	0.034	57.751	0.000	0.000	0.000	0.000	0.000
211	A	217	LEU	0	-0.063	-0.023	55.755	-0.001	-0.001	0.000	0.000	0.000
212	A	218	LYS	1	0.897	0.963	59.299	0.008	0.008	0.000	0.000	0.000
213	A	219	GLU	-1	-0.826	-0.878	61.566	-0.012	-0.012	0.000	0.000	0.000
214	A	220	ALA	0	-0.032	-0.013	57.118	-0.001	-0.001	0.000	0.000	0.000
215	A	221	GLY	0	-0.015	-0.010	58.671	-0.001	-0.001	0.000	0.000	0.000
216	A	222	ILE	0	-0.027	-0.014	54.737	0.000	0.000	0.000	0.000	0.000
217	A	223	ASN	0	0.070	0.039	58.618	0.001	0.001	0.000	0.000	0.000
218	A	224	PRO	0	0.057	0.032	58.201	0.000	0.000	0.000	0.000	0.000
219	A	225	ASP	-1	-0.882	-0.919	58.492	-0.007	-0.007	0.000	0.000	0.000
220	A	226	ALA	0	0.027	0.021	54.829	0.000	0.000	0.000	0.000	0.000
221	A	227	ARG	1	0.801	0.864	50.852	0.009	0.009	0.000	0.000	0.000
222	A	228	VAL	0	0.038	0.009	46.850	-0.001	-0.001	0.000	0.000	0.000
223	A	229	GLU	-1	-0.787	-0.863	44.340	-0.015	-0.015	0.000	0.000	0.000
224	A	230	GLN	0	0.034	0.064	47.554	0.000	0.000	0.000	0.000	0.000
225	A	231	LEU	0	0.001	0.037	49.542	0.000	0.000	0.000	0.000	0.000
226	A	232	SER	0	0.084	0.048	48.876	-0.001	-0.001	0.000	0.000	0.000
227	A	233	LEU	0	0.018	-0.015	44.205	0.001	0.001	0.000	0.000	0.000
228	A	234	GLU	-1	-0.873	-0.926	48.278	-0.019	-0.019	0.000	0.000	0.000
229	A	235	ASP	-1	-0.761	-0.877	51.724	-0.016	-0.016	0.000	0.000	0.000
230	A	236	PHE	0	-0.039	-0.026	47.133	0.001	0.001	0.000	0.000	0.000
231	A	237	PHE	0	0.012	0.006	49.316	0.000	0.000	0.000	0.000	0.000
232	A	238	LYS	1	0.974	1.008	50.804	0.017	0.017	0.000	0.000	0.000
233	A	239	LEU	0	0.016	0.001	52.427	0.001	0.001	0.000	0.000	0.000
234	A	240	TYR	0	-0.063	-0.028	48.157	0.001	0.001	0.000	0.000	0.000
235	A	241	ARG	1	0.916	0.957	51.274	0.020	0.020	0.000	0.000	0.000
236	A	242	LEU	0	0.045	0.050	54.474	0.000	0.000	0.000	0.000	0.000
237	A	243	ILE	0	-0.051	-0.031	52.949	0.001	0.001	0.000	0.000	0.000
238	A	244	GLU	-1	-0.927	-0.962	51.460	-0.015	-0.015	0.000	0.000	0.000
239	A	245	ASP	-1	-0.935	-0.956	54.755	-0.015	-0.015	0.000	0.000	0.000
240	A	246	SER	0	-0.079	-0.041	57.978	0.001	0.001	0.000	0.000	0.000
241	A	247	NME	0	-0.054	-0.010	58.070	0.001	0.001	0.000	0.000	0.000
242	A	251	HOH	0	-0.043	-0.029	53.610	0.000	0.000	0.000	0.000	0.000
243	A	254	HOH	0	-0.038	-0.037	63.035	0.000	0.000	0.000	0.000	0.000
244	A	258	HOH	0	-0.034	-0.023	36.158	-0.001	-0.001	0.000	0.000	0.000
245	A	259	HOH	0	-0.002	-0.012	62.581	0.000	0.000	0.000	0.000	0.000
246	A	263	HOH	0	-0.029	-0.024	36.471	0.000	0.000	0.000	0.000	0.000
247	A	264	HOH	0	-0.056	-0.049	38.003	0.001	0.001	0.000	0.000	0.000
248	A	270	HOH	0	-0.070	-0.054	36.816	0.001	0.001	0.000	0.000	0.000
249	A	274	HOH	0	0.002	0.005	37.768	0.001	0.001	0.000	0.000	0.000
250	A	275	HOH	0	0.000	-0.018	49.918	0.000	0.000	0.000	0.000	0.000
251	A	279	HOH	0	0.018	0.012	37.481	0.000	0.000	0.000	0.000	0.000
252	A	280	HOH	0	-0.017	-0.025	53.012	0.000	0.000	0.000	0.000	0.000
253	A	282	HOH	0	0.019	0.011	39.612	0.000	0.000	0.000	0.000	0.000
254	A	283	HOH	0	-0.015	-0.015	48.442	0.000	0.000	0.000	0.000	0.000
255	A	284	HOH	0	-0.038	-0.028	43.274	0.000	0.000	0.000	0.000	0.000
256	A	288	HOH	0	0.002	-0.003	17.961	0.006	0.006	0.000	0.000	0.000
257	A	289	HOH	0	-0.004	-0.009	27.838	0.003	0.003	0.000	0.000	0.000
258	A	291	HOH	0	-0.016	-0.023	29.314	0.001	0.001	0.000	0.000	0.000
259	A	292	HOH	0	-0.017	-0.010	47.005	-0.001	-0.001	0.000	0.000	0.000
260	A	293	HOH	0	0.047	0.024	43.201	-0.001	-0.001	0.000	0.000	0.000
261	A	294	HOH	0	-0.028	-0.028	17.781	0.006	0.006	0.000	0.000	0.000
262	A	295	HOH	0	0.021	0.020	55.205	0.000	0.000	0.000	0.000	0.000
263	A	296	HOH	0	-0.004	-0.011	45.098	-0.001	-0.001	0.000	0.000	0.000
264	A	297	HOH	0	0.010	-0.006	41.155	-0.001	-0.001	0.000	0.000	0.000
265	A	298	HOH	0	-0.074	-0.054	7.716	0.054	0.054	0.000	0.000	0.000
266	A	299	HOH	0	0.005	-0.015	46.985	0.000	0.000	0.000	0.000	0.000
267	A	300	HOH	0	-0.021	-0.020	49.170	0.000	0.000	0.000	0.000	0.000
268	A	301	HOH	0	-0.034	-0.024	51.702	0.000	0.000	0.000	0.000	0.000
269	A	302	HOH	0	0.058	0.033	55.287	0.000	0.000	0.000	0.000	0.000
270	A	303	HOH	0	-0.022	-0.023	26.605	-0.001	-0.001	0.000	0.000	0.000
271	A	305	HOH	0	-0.042	-0.041	27.038	0.003	0.003	0.000	0.000	0.000
272	A	306	HOH	0	-0.004	-0.005	18.387	-0.005	-0.005	0.000	0.000	0.000
273	A	307	HOH	0	-0.012	-0.015	21.292	0.008	0.008	0.000	0.000	0.000
274	A	308	HOH	0	-0.017	-0.012	46.968	0.000	0.000	0.000	0.000	0.000
275	A	309	HOH	0	0.039	0.029	20.908	-0.005	-0.005	0.000	0.000	0.000
276	A	310	HOH	0	-0.012	-0.012	36.722	-0.001	-0.001	0.000	0.000	0.000
277	A	314	HOH	0	-0.035	-0.026	34.955	0.002	0.002	0.000	0.000	0.000
278	A	315	HOH	0	0.047	0.026	48.169	-0.001	-0.001	0.000	0.000	0.000
279	A	318	HOH	0	-0.006	-0.011	31.706	0.000	0.000	0.000	0.000	0.000
280	A	319	HOH	0	0.027	0.010	27.756	-0.002	-0.002	0.000	0.000	0.000
281	A	321	HOH	0	-0.054	-0.036	14.902	-0.024	-0.024	0.000	0.000	0.000
282	A	322	HOH	0	-0.031	-0.032	25.043	0.002	0.002	0.000	0.000	0.000
283	A	325	HOH	0	0.034	0.017	30.683	-0.001	-0.001	0.000	0.000	0.000
284	A	326	HOH	0	-0.022	-0.028	21.141	0.005	0.005	0.000	0.000	0.000
285	A	327	HOH	0	-0.009	-0.020	29.099	-0.004	-0.004	0.000	0.000	0.000
286	A	328	HOH	0	0.028	0.022	16.997	-0.004	-0.004	0.000	0.000	0.000
287	A	330	HOH	0	0.012	-0.005	51.038	0.000	0.000	0.000	0.000	0.000
288	A	331	HOH	0	-0.070	-0.054	41.939	0.000	0.000	0.000	0.000	0.000
289	A	332	HOH	0	-0.033	-0.020	17.121	-0.017	-0.017	0.000	0.000	0.000
290	A	334	HOH	0	-0.029	-0.019	41.413	0.000	0.000	0.000	0.000	0.000
291	A	335	HOH	0	-0.037	-0.009	40.940	0.000	0.000	0.000	0.000	0.000
292	A	336	HOH	0	0.007	-0.006	24.394	0.004	0.004	0.000	0.000	0.000
293	A	337	HOH	0	-0.037	-0.024	17.799	-0.019	-0.019	0.000	0.000	0.000
294	A	338	HOH	0	-0.038	-0.036	48.074	0.000	0.000	0.000	0.000	0.000
295	A	339	HOH	0	0.001	-0.002	14.694	0.018	0.018	0.000	0.000	0.000
296	A	341	HOH	0	-0.064	-0.058	23.982	-0.004	-0.004	0.000	0.000	0.000
297	A	343	HOH	0	-0.001	-0.001	31.781	-0.003	-0.003	0.000	0.000	0.000
298	A	344	HOH	0	0.056	0.039	21.059	-0.006	-0.006	0.000	0.000	0.000
299	A	346	HOH	0	0.030	0.049	28.317	-0.001	-0.001	0.000	0.000	0.000
300	A	347	HOH	0	-0.015	-0.009	8.119	-0.060	-0.060	0.000	0.000	0.000
301	A	348	HOH	0	0.032	0.014	12.862	-0.013	-0.013	0.000	0.000	0.000
302	A	349	HOH	0	-0.008	-0.016	36.594	-0.001	-0.001	0.000	0.000	0.000
303	A	350	HOH	0	0.032	0.017	38.913	0.000	0.000	0.000	0.000	0.000
304	A	351	HOH	0	-0.040	-0.028	33.396	0.002	0.002	0.000	0.000	0.000
305	A	352	HOH	0	0.002	0.009	46.758	0.000	0.000	0.000	0.000	0.000
306	A	356	HOH	0	-0.054	-0.050	16.233	0.008	0.008	0.000	0.000	0.000
307	A	357	HOH	0	-0.002	0.005	20.363	0.007	0.007	0.000	0.000	0.000
308	A	359	HOH	0	-0.056	-0.055	32.952	0.001	0.001	0.000	0.000	0.000
309	A	360	HOH	0	-0.016	-0.014	13.674	-0.007	-0.007	0.000	0.000	0.000
310	A	361	HOH	0	-0.031	-0.032	24.654	-0.001	-0.001	0.000	0.000	0.000
311	A	362	HOH	0	0.001	-0.004	25.879	-0.003	-0.003	0.000	0.000	0.000
312	A	363	HOH	0	0.043	0.052	29.112	-0.004	-0.004	0.000	0.000	0.000
313	A	369	HOH	0	-0.038	-0.026	56.541	0.000	0.000	0.000	0.000	0.000
314	A	371	HOH	0	0.034	0.022	22.051	-0.005	-0.005	0.000	0.000	0.000
315	A	373	HOH	0	-0.024	-0.019	28.147	-0.002	-0.002	0.000	0.000	0.000
316	A	374	HOH	0	-0.048	-0.044	25.155	0.000	0.000	0.000	0.000	0.000
317	A	375	HOH	0	-0.030	-0.027	22.184	0.002	0.002	0.000	0.000	0.000
318	A	376	HOH	0	-0.061	-0.038	12.718	0.014	0.014	0.000	0.000	0.000
319	A	377	HOH	0	-0.024	-0.018	45.166	0.000	0.000	0.000	0.000	0.000
320	A	378	HOH	0	-0.035	-0.039	44.933	0.000	0.000	0.000	0.000	0.000
321	A	379	HOH	0	0.001	0.001	42.229	0.000	0.000	0.000	0.000	0.000
322	A	382	HOH	0	-0.004	-0.005	32.247	0.002	0.002	0.000	0.000	0.000
323	A	383	HOH	0	-0.064	-0.042	37.416	0.001	0.001	0.000	0.000	0.000
324	A	385	HOH	0	0.005	0.004	53.185	0.000	0.000	0.000	0.000	0.000
325	A	387	HOH	0	0.020	0.015	34.010	-0.003	-0.003	0.000	0.000	0.000
326	A	389	HOH	0	-0.059	-0.039	21.187	0.005	0.005	0.000	0.000	0.000
327	A	391	HOH	0	-0.013	-0.011	39.935	0.001	0.001	0.000	0.000	0.000
328	A	392	HOH	0	-0.029	-0.028	41.554	0.000	0.000	0.000	0.000	0.000
329	A	393	HOH	0	-0.025	-0.017	26.984	0.001	0.001	0.000	0.000	0.000
330	A	394	HOH	0	0.001	-0.005	28.029	-0.002	-0.002	0.000	0.000	0.000
331	A	395	HOH	0	-0.018	-0.014	41.747	0.000	0.000	0.000	0.000	0.000
332	A	397	HOH	0	0.008	-0.003	19.073	0.007	0.007	0.000	0.000	0.000
333	A	399	HOH	0	-0.046	-0.055	12.560	-0.025	-0.025	0.000	0.000	0.000
334	A	400	HOH	0	0.027	0.017	44.088	0.000	0.000	0.000	0.000	0.000
335	A	401	HOH	0	-0.026	-0.027	26.235	0.002	0.002	0.000	0.000	0.000
336	A	403	HOH	0	-0.029	-0.015	23.322	0.003	0.003	0.000	0.000	0.000
337	A	404	HOH	0	-0.018	-0.013	33.195	0.001	0.001	0.000	0.000	0.000
338	A	405	HOH	0	0.012	0.001	50.149	0.000	0.000	0.000	0.000	0.000
339	A	406	HOH	0	-0.026	-0.016	34.193	0.000	0.000	0.000	0.000	0.000
340	A	407	HOH	0	-0.037	-0.041	61.815	0.000	0.000	0.000	0.000	0.000
341	A	408	HOH	0	-0.031	-0.030	16.817	0.014	0.014	0.000	0.000	0.000
342	A	409	HOH	0	-0.031	-0.021	15.014	-0.007	-0.007	0.000	0.000	0.000
343	A	410	HOH	0	-0.011	-0.001	15.185	-0.009	-0.009	0.000	0.000	0.000
344	A	411	HOH	0	-0.023	-0.020	21.354	0.000	0.000	0.000	0.000	0.000
345	A	412	HOH	0	-0.042	-0.029	43.530	0.000	0.000	0.000	0.000	0.000
346	A	413	HOH	0	0.019	0.016	43.745	0.000	0.000	0.000	0.000	0.000
347	A	414	HOH	0	0.007	-0.012	29.848	-0.001	-0.001	0.000	0.000	0.000
348	A	418	HOH	0	-0.034	-0.016	59.912	0.000	0.000	0.000	0.000	0.000
349	A	421	HOH	0	-0.056	-0.050	29.239	0.001	0.001	0.000	0.000	0.000
350	A	423	HOH	0	-0.003	0.008	31.882	-0.001	-0.001	0.000	0.000	0.000
351	A	431	HOH	0	-0.027	-0.025	21.423	-0.005	-0.005	0.000	0.000	0.000
352	A	432	HOH	0	0.033	0.012	24.817	0.001	0.001	0.000	0.000	0.000
353	A	433	HOH	0	-0.027	-0.016	54.870	0.000	0.000	0.000	0.000	0.000
354	A	434	HOH	0	-0.016	-0.006	37.482	0.001	0.001	0.000	0.000	0.000
355	A	436	HOH	0	-0.024	-0.012	21.960	0.001	0.001	0.000	0.000	0.000
356	A	437	HOH	0	-0.016	-0.020	22.853	0.004	0.004	0.000	0.000	0.000
357	A	439	HOH	0	0.019	-0.002	7.003	-0.130	-0.130	0.000	0.000	0.000
358	A	440	HOH	0	-0.014	-0.023	58.033	0.000	0.000	0.000	0.000	0.000
359	A	441	HOH	0	-0.021	-0.014	50.653	0.001	0.001	0.000	0.000	0.000
360	A	442	HOH	0	-0.013	-0.017	25.016	-0.006	-0.006	0.000	0.000	0.000
361	A	443	HOH	0	0.034	0.020	17.294	0.007	0.007	0.000	0.000	0.000
362	A	444	HOH	0	-0.053	-0.041	55.733	0.000	0.000	0.000	0.000	0.000
363	A	445	HOH	0	-0.036	-0.022	34.996	0.001	0.001	0.000	0.000	0.000
364	A	448	HOH	0	-0.050	-0.034	43.548	0.001	0.001	0.000	0.000	0.000
365	A	449	HOH	0	-0.030	-0.015	19.269	0.002	0.002	0.000	0.000	0.000
366	A	450	HOH	0	0.036	0.021	32.732	0.000	0.000	0.000	0.000	0.000
367	A	452	HOH	0	-0.038	-0.025	29.430	-0.003	-0.003	0.000	0.000	0.000
368	A	453	HOH	0	0.037	0.032	26.750	-0.004	-0.004	0.000	0.000	0.000
369	A	454	HOH	0	-0.033	-0.022	28.401	0.000	0.000	0.000	0.000	0.000
370	A	455	HOH	0	-0.041	-0.023	52.492	0.000	0.000	0.000	0.000	0.000
371	A	458	HOH	0	-0.020	-0.013	26.326	0.004	0.004	0.000	0.000	0.000
372	A	459	HOH	0	-0.029	-0.016	35.132	0.002	0.002	0.000	0.000	0.000
373	A	460	HOH	0	-0.041	-0.024	31.359	0.002	0.002	0.000	0.000	0.000
374	A	461	HOH	0	0.013	0.019	25.459	0.001	0.001	0.000	0.000	0.000
375	A	462	HOH	0	-0.042	-0.053	29.081	-0.002	-0.002	0.000	0.000	0.000
376	A	463	HOH	0	0.011	0.005	48.948	0.000	0.000	0.000	0.000	0.000
377	A	465	HOH	0	0.020	0.013	26.130	0.000	0.000	0.000	0.000	0.000
378	A	466	HOH	0	0.062	0.042	14.685	-0.002	-0.002	0.000	0.000	0.000
379	A	467	HOH	0	-0.047	-0.042	21.889	0.007	0.007	0.000	0.000	0.000
380	A	468	HOH	0	-0.005	-0.008	57.001	0.000	0.000	0.000	0.000	0.000
381	A	469	HOH	0	-0.038	-0.029	13.122	0.002	0.002	0.000	0.000	0.000
382	A	472	HOH	0	-0.021	-0.024	31.150	0.000	0.000	0.000	0.000	0.000
383	A	473	HOH	0	0.011	0.004	12.856	-0.007	-0.007	0.000	0.000	0.000
384	A	474	HOH	0	-0.066	-0.041	34.587	0.000	0.000	0.000	0.000	0.000
385	A	477	HOH	0	-0.041	-0.025	33.202	0.000	0.000	0.000	0.000	0.000
386	A	480	HOH	0	0.013	0.002	23.092	0.002	0.002	0.000	0.000	0.000
387	A	482	HOH	0	-0.016	-0.026	47.738	0.000	0.000	0.000	0.000	0.000
388	A	485	HOH	0	-0.046	-0.033	36.522	-0.001	-0.001	0.000	0.000	0.000
389	A	486	HOH	0	-0.002	0.005	5.356	0.077	0.077	0.000	0.000	0.000
390	A	488	HOH	0	-0.007	-0.019	27.939	0.002	0.002	0.000	0.000	0.000
391	A	491	HOH	0	-0.048	-0.034	62.385	0.000	0.000	0.000	0.000	0.000
392	A	492	HOH	0	0.000	-0.008	53.871	0.000	0.000	0.000	0.000	0.000
393	A	493	HOH	0	0.000	0.010	63.765	0.000	0.000	0.000	0.000	0.000
394	A	502	HOH	0	-0.023	-0.031	42.586	0.000	0.000	0.000	0.000	0.000
395	A	504	HOH	0	0.000	-0.006	34.744	0.001	0.001	0.000	0.000	0.000
396	A	507	HOH	0	-0.018	-0.013	53.496	0.000	0.000	0.000	0.000	0.000
397	A	508	HOH	0	0.024	0.009	32.602	-0.001	-0.001	0.000	0.000	0.000
398	A	509	HOH	0	-0.001	-0.002	43.723	-0.001	-0.001	0.000	0.000	0.000
399	A	511	HOH	0	-0.069	-0.048	10.066	0.001	0.001	0.000	0.000	0.000
400	A	515	HOH	0	-0.013	-0.010	37.298	0.001	0.001	0.000	0.000	0.000
401	A	517	HOH	0	-0.045	-0.032	7.350	-0.036	-0.036	0.000	0.000	0.000
402	A	518	HOH	0	-0.026	-0.032	44.587	0.001	0.001	0.000	0.000	0.000
403	A	519	HOH	0	-0.021	-0.016	17.494	0.015	0.015	0.000	0.000	0.000
404	A	523	HOH	0	0.017	0.017	14.287	0.026	0.026	0.000	0.000	0.000
405	A	524	HOH	0	-0.048	-0.034	39.550	0.001	0.001	0.000	0.000	0.000
406	A	525	HOH	0	-0.029	-0.016	38.056	0.001	0.001	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ACE)