FMO DATABASE

FMODB ID: 2K3VR

Calculation Name: 5RFH-A-Xray143

Preferred Name:

Target Type:

Ligand Name: 1-{4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl}ethan-1-one | dimethyl sulfoxide

Ligand 3-letter code: T6Y | DMS

Ligand of Interest (LOI): T6Y

Structure Source: PDB

PDB ID: 5RFH

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-06-22

Reference: K. Kato Y. Handa, Y. Kawashima, K. Fukuzawa, C. Watanabe, T. Honma, , To be published

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHLSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Selected crystal waters in PDB
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Manual
Number of fragment	350
LigandResidueName	T6Y
LigandFragmentNumber	305
LigandCharge	None
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4514866.622877
FMO2-HF: Nuclear repulsion	4388842.223745
FMO2-HF: Total energy	-126024.399132
FMO2-MP2: Total energy	-126376.956817

3D Structure Molmil

Snapshot

Ligand structure

T6Y

Ligand Interaction

Ligand binding energy (frag 1-144,146-304 : frag 305)

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.
-49.4600	-29.7435	26.8861	-12.2891	-34.3135	0.0321

Interactive mode: IFIE and PIEDA for fragment #305(A:404:T6Y )

Summations of interaction energy for fragment #305(A:404:T6Y )

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.
-50.789	-30.081	27.058	-12.843	-34.928	-0.034

Interaction energy analysis for fragmet #305(A:404:T6Y )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.085 / q_NPA : -0.094

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
1	A	1	SER	1	0.851	0.913	35.604	-0.041	-0.041	0.000	0.000	0.000	0.000
2	A	2	GLY	0	0.053	0.040	32.673	0.014	0.014	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.029	0.008	27.319	0.000	0.000	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.957	0.967	24.809	-0.118	-0.118	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.902	0.967	20.008	0.120	0.120	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.030	-0.001	21.989	0.039	0.039	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.024	0.023	17.806	-0.043	-0.043	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.002	-0.016	19.344	0.004	0.004	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.022	0.003	19.589	0.051	0.051	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.019	-0.020	16.731	-0.042	-0.042	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.031	0.031	18.267	0.034	0.034	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.852	0.916	20.288	-0.085	-0.085	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.030	0.020	14.400	-0.016	-0.016	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.823	-0.895	15.904	0.684	0.684	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.052	-0.017	16.946	0.083	0.083	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.056	-0.026	16.480	-0.070	-0.070	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.034	0.031	10.328	-0.134	-0.134	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.014	-0.009	12.819	-0.055	-0.055	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.011	-0.003	10.187	0.464	0.464	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.011	-0.002	9.544	-0.516	-0.516	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.022	0.007	8.062	0.546	0.546	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.053	-0.023	7.065	-0.121	-0.121	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.014	0.001	7.241	-0.464	-0.464	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.042	-0.036	3.088	-0.065	0.910	0.556	-0.363	-1.168	0.001
25	A	25	THR	0	0.004	0.005	4.185	-0.364	0.234	0.021	-0.117	-0.502	0.000
26	A	26	THR	0	-0.002	0.014	6.040	-1.131	-1.131	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.023	0.012	3.330	1.690	2.652	0.017	-0.185	-0.794	0.000
28	A	28	ASN	0	-0.060	-0.037	5.591	-2.665	-2.665	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.039	0.013	7.970	-0.551	-0.551	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.003	-0.005	11.043	0.202	0.202	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.016	-0.012	13.892	-0.112	-0.112	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.002	0.003	17.330	0.038	0.038	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.772	-0.871	20.214	-0.090	-0.090	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.867	-0.908	22.511	-0.018	-0.018	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.018	0.011	18.060	-0.037	-0.037	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.005	-0.007	13.813	0.073	0.073	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.028	-0.015	14.155	-0.179	-0.179	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.016	-0.003	8.719	0.393	0.393	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.048	0.032	5.763	-0.103	-0.103	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.830	0.890	6.896	2.738	2.738	0.000	0.000	0.000	0.000
41	A	41	HIS	0	0.011	-0.008	2.171	-4.478	-1.720	5.666	-2.028	-6.397	-0.007
42	A	42	VAL	0	-0.020	-0.015	2.395	-6.615	-5.007	2.087	-1.331	-2.364	-0.023
43	A	43	ILE	0	-0.062	-0.032	4.299	0.098	0.424	-0.001	-0.038	-0.288	0.000
44	A	44	CYS	0	-0.065	-0.008	2.516	0.191	1.394	1.527	-0.628	-2.102	0.003
45	A	45	THR	0	0.007	-0.006	2.546	-4.596	-2.578	1.310	-1.199	-2.129	-0.015
46	A	46	SER	0	-0.021	-0.030	3.698	-0.210	0.724	0.617	-0.267	-1.284	-0.002
47	A	47	GLU	-1	-0.908	-0.955	4.335	0.285	0.336	0.021	0.067	-0.139	0.000
48	A	48	ASP	-1	-0.815	-0.877	5.562	-1.313	-1.313	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.047	0.011	2.379	-4.136	-1.841	2.895	-0.956	-4.234	0.005
50	A	50	LEU	0	0.029	0.035	5.708	-0.659	-0.659	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.079	-0.060	8.890	-0.149	-0.149	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.029	0.051	7.340	0.273	0.273	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.015	0.005	9.694	-0.092	-0.092	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.028	-0.028	5.774	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.814	-0.900	10.758	-0.912	-0.912	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.855	-0.931	13.888	-0.563	-0.563	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.030	-0.020	7.375	0.090	0.090	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.031	-0.020	10.931	0.094	0.094	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.017	0.008	12.098	0.142	0.142	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.815	0.910	12.079	0.614	0.614	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.841	0.942	6.880	1.301	1.301	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.006	-0.011	12.965	0.010	0.010	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.001	-0.002	14.764	-0.070	-0.070	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.068	0.044	15.981	0.004	0.004	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.038	-0.015	11.732	0.028	0.028	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.047	0.026	9.602	-0.031	-0.031	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.011	-0.008	11.975	0.035	0.035	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.006	-0.003	12.927	0.147	0.147	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.042	-0.017	14.778	-0.094	-0.094	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.077	0.042	15.141	0.168	0.168	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.025	0.009	16.897	-0.094	-0.094	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.029	-0.018	17.884	0.126	0.126	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.025	0.001	20.417	-0.053	-0.053	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.015	0.010	16.221	0.118	0.118	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.004	-0.005	18.187	-0.064	-0.064	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.916	0.961	19.278	-0.157	-0.157	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.033	0.021	15.790	-0.023	-0.023	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.052	-0.033	19.148	-0.013	-0.013	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.001	0.003	19.828	-0.017	-0.017	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.879	0.941	14.206	0.531	0.531	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.008	0.009	15.980	0.012	0.012	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.010	0.026	12.066	-0.194	-0.194	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.002	0.017	14.390	0.173	0.173	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.042	-0.019	14.688	-0.095	-0.095	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.005	-0.002	9.702	0.063	0.063	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.028	0.028	9.769	-0.481	-0.481	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.034	-0.020	9.286	0.090	0.090	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.905	0.955	12.254	0.701	0.701	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.019	-0.032	12.258	-0.015	-0.015	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.846	0.927	16.322	0.172	0.172	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.004	-0.006	18.897	0.015	0.015	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.862	-0.930	21.503	0.133	0.133	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.041	-0.017	24.027	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.026	-0.002	23.510	0.006	0.006	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.010	-0.001	19.909	0.048	0.048	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.017	-0.005	23.040	-0.030	-0.030	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.848	0.917	21.345	-0.503	-0.503	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.018	0.018	22.171	0.012	0.012	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.055	-0.011	20.995	-0.017	-0.017	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.891	0.912	24.090	-0.027	-0.027	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.056	-0.056	20.895	0.005	0.005	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.859	0.916	21.927	0.133	0.133	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.006	0.011	18.065	0.008	0.008	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.004	-0.001	19.387	0.011	0.011	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.829	0.897	16.500	1.035	1.035	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.053	-0.024	16.312	0.071	0.071	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.057	0.020	20.012	-0.094	-0.094	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.013	0.004	19.834	0.006	0.006	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.014	-0.005	20.394	0.058	0.058	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.023	-0.010	20.691	0.069	0.069	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.027	-0.040	18.733	-0.065	-0.065	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.012	-0.006	11.980	0.005	0.005	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.009	0.015	15.789	0.009	0.009	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.023	0.014	9.016	-0.074	-0.074	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.003	0.011	11.664	0.065	0.065	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.057	0.047	8.149	0.116	0.116	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.043	-0.001	7.684	-0.474	-0.474	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.069	0.042	5.665	1.298	1.298	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.002	-0.012	7.284	-0.528	-0.528	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.021	0.008	9.113	-0.686	-0.686	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.057	-0.016	11.047	-0.578	-0.578	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.010	-0.021	11.535	0.365	0.365	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.076	-0.033	10.456	0.005	0.005	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.024	0.000	12.281	-0.186	-0.186	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.026	-0.014	12.700	0.069	0.069	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.002	-0.001	8.438	-0.165	-0.165	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.002	0.007	14.724	0.007	0.007	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.020	0.007	12.801	0.009	0.009	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.025	0.008	15.458	0.055	0.055	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.017	0.028	13.629	-0.129	-0.129	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.729	0.818	15.608	0.658	0.658	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.036	0.013	17.904	-0.072	-0.072	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.033	0.020	16.695	-0.072	-0.072	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.007	-0.018	15.933	-0.140	-0.140	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.029	-0.018	12.291	-0.210	-0.210	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.010	-0.009	9.309	0.235	0.235	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.878	0.935	11.187	0.327	0.327	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.021	0.008	9.221	0.166	0.166	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.053	-0.032	8.897	0.089	0.089	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.009	-0.002	3.612	-0.057	0.133	0.004	-0.062	-0.132	0.000
141	A	141	LEU	0	0.075	0.063	5.190	-1.007	-0.862	-0.001	-0.021	-0.124	0.000
142	A	142	ASN	0	0.048	0.017	2.728	-2.300	1.587	1.015	-1.728	-3.174	-0.008
143	A	143	GLY	0	0.052	0.023	1.948	-7.896	-10.277	8.325	-2.607	-3.337	0.029
144	A	144	SER	0	-0.018	-0.025	2.683	-7.930	-5.383	1.500	-1.237	-2.810	-0.008
146	A	146	GLY	0	0.025	0.003	3.089	3.505	2.557	0.180	1.612	-0.845	0.002
147	A	147	SER	0	-0.050	-0.026	5.634	-0.240	-0.240	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.019	-0.020	7.460	-0.828	-0.828	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.026	-0.021	10.482	0.163	0.163	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.021	-0.033	12.877	-0.051	-0.051	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.015	-0.021	16.559	0.039	0.039	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.032	-0.008	20.124	0.009	0.009	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.832	-0.909	22.947	-0.120	-0.120	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.055	0.025	26.575	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.853	-0.912	27.016	0.037	0.037	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.002	0.016	24.435	0.013	0.013	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.007	-0.001	18.659	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.008	-0.003	20.700	-0.028	-0.028	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.036	0.004	15.034	0.011	0.011	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.017	0.009	15.236	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.025	0.013	7.325	-0.079	-0.079	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.034	0.043	8.314	0.304	0.304	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.008	0.002	2.475	-1.821	-1.092	1.080	-0.623	-1.185	-0.003
164	A	164	HIS	0	-0.018	-0.021	4.700	-0.902	-0.718	-0.001	-0.048	-0.135	0.000
165	A	165	MET	0	-0.017	-0.006	3.264	-5.601	-4.340	0.068	-0.499	-0.831	-0.003
166	A	166	GLU	-1	-0.810	-0.882	4.321	-1.165	-0.792	-0.001	-0.032	-0.341	0.000
167	A	167	LEU	0	-0.020	-0.002	5.638	-0.075	-0.075	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.017	-0.007	9.059	0.245	0.245	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.024	-0.014	10.960	0.178	0.178	0.000	0.000	0.000	0.000
170	A	170	GLY	0	-0.003	0.011	9.637	0.221	0.221	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.043	-0.006	10.402	0.239	0.239	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.032	-0.030	5.631	-0.344	-0.344	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.035	0.007	7.159	0.584	0.584	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.043	0.004	7.102	-1.228	-1.228	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.035	-0.004	9.235	0.222	0.222	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.752	-0.855	12.153	-0.930	-0.930	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.026	-0.026	13.456	-0.168	-0.168	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.911	-0.942	15.549	-0.559	-0.559	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.003	-0.002	13.027	-0.022	-0.022	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.013	-0.013	13.323	-0.140	-0.140	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.025	0.003	7.400	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.048	-0.016	13.221	0.358	0.358	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.044	0.009	14.260	-0.205	-0.205	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.030	-0.007	15.762	-0.035	-0.035	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.032	0.001	10.519	-0.046	-0.046	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.030	0.011	10.571	0.170	0.170	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.709	-0.781	5.883	-3.824	-3.824	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.884	0.943	6.938	1.640	1.640	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.007	-0.005	5.212	-0.217	-0.217	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.015	-0.019	7.096	0.703	0.703	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.007	0.002	10.829	-0.144	-0.144	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.010	0.002	8.739	0.283	0.283	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.012	0.014	12.653	-0.100	-0.100	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.041	0.027	14.541	-0.018	-0.018	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.002	0.008	16.152	0.099	0.099	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.010	-0.012	19.354	-0.032	-0.032	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.817	-0.881	18.682	-0.662	-0.662	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.032	-0.042	20.512	0.039	0.039	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.014	-0.008	22.512	-0.018	-0.018	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.017	0.001	20.784	0.006	0.006	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.002	-0.034	25.297	0.031	0.031	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.018	0.009	27.773	0.026	0.026	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.009	-0.007	23.276	0.036	0.036	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.005	0.020	27.263	0.027	0.027	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.002	-0.002	28.990	0.024	0.024	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.029	0.023	28.971	0.020	0.020	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.034	-0.025	27.923	0.013	0.013	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.005	0.004	30.033	0.018	0.018	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.018	-0.034	33.478	0.010	0.010	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.038	0.019	31.081	0.013	0.013	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.006	0.000	33.057	0.017	0.017	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.008	0.017	34.423	0.012	0.012	0.000	0.000	0.000	0.000
213	A	213	ILE	0	0.002	0.005	35.185	0.010	0.010	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.091	-0.058	33.696	0.021	0.021	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.034	-0.011	36.659	0.008	0.008	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.829	-0.900	34.764	-0.016	-0.016	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.857	0.893	37.699	0.019	0.019	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.028	-0.014	35.776	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.014	0.007	36.251	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.006	0.006	39.851	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.021	0.013	42.015	0.006	0.006	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.928	0.961	44.722	0.056	0.056	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.020	0.002	44.115	0.002	0.002	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.069	0.003	44.211	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.036	-0.041	40.214	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.037	0.023	42.804	0.001	0.001	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.084	0.041	37.271	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.002	0.007	38.848	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.804	-0.871	40.192	-0.158	-0.158	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.046	0.020	33.504	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.018	-0.001	35.234	-0.012	-0.012	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.045	-0.005	35.695	-0.015	-0.015	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.003	-0.005	35.614	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.011	-0.006	32.061	-0.007	-0.007	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.006	0.000	31.662	-0.025	-0.025	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.879	0.959	31.945	0.179	0.179	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.049	-0.042	30.906	0.002	0.002	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.061	-0.019	26.440	-0.012	-0.012	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.055	0.030	26.710	-0.018	-0.018	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.866	-0.898	25.632	-0.470	-0.470	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.022	-0.002	28.430	0.031	0.031	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.004	0.002	31.427	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.039	0.002	32.663	0.011	0.011	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.002	-0.032	35.070	0.007	0.007	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.854	-0.916	33.481	-0.242	-0.242	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.009	-0.002	29.198	0.022	0.022	0.000	0.000	0.000	0.000
247	A	247	VAL	0	0.001	0.001	33.392	0.011	0.011	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.845	-0.902	36.870	-0.156	-0.156	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.043	-0.020	30.553	0.012	0.012	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.038	-0.020	32.142	0.011	0.011	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.047	0.037	35.156	0.013	0.013	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.034	-0.028	36.012	0.011	0.011	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.016	0.015	32.341	0.010	0.010	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.034	-0.012	37.053	0.009	0.009	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.026	-0.015	39.990	0.008	0.008	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.045	-0.014	37.612	0.001	0.001	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.064	-0.060	38.594	0.006	0.006	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.020	0.024	41.610	0.005	0.005	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.034	-0.002	40.634	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.066	0.046	41.229	-0.007	-0.007	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.053	0.021	37.016	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.002	-0.005	39.123	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.759	-0.833	41.309	-0.101	-0.101	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.015	0.015	36.289	0.003	0.003	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.062	-0.037	36.919	-0.009	-0.009	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.021	0.019	37.996	-0.007	-0.007	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.013	-0.013	38.485	0.005	0.005	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.014	-0.004	31.875	0.002	0.002	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.863	0.938	35.545	0.140	0.140	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.849	-0.940	37.674	-0.118	-0.118	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.035	-0.014	34.380	0.004	0.004	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.034	-0.002	31.165	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.061	-0.013	34.668	-0.010	-0.010	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.041	-0.030	37.894	0.002	0.002	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.016	0.018	34.656	0.008	0.008	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.024	-0.015	31.489	0.004	0.004	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.040	-0.014	35.641	0.013	0.013	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.039	0.022	35.572	0.008	0.008	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.864	0.956	36.444	0.070	0.070	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.002	-0.010	31.957	-0.007	-0.007	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.005	0.010	31.980	0.003	0.003	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.007	0.007	30.058	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.028	-0.003	29.242	0.004	0.004	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.027	-0.028	26.017	0.010	0.010	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.026	0.001	28.277	0.001	0.001	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.040	-0.010	23.716	-0.012	-0.012	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.003	-0.016	28.146	0.016	0.016	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.768	-0.817	23.398	-0.150	-0.150	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.721	-0.816	22.163	-0.366	-0.366	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.786	-0.875	17.619	-0.466	-0.466	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.044	-0.015	21.737	0.034	0.034	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.012	0.010	23.352	0.002	0.002	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.051	0.003	25.962	0.028	0.028	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.009	0.011	27.083	0.020	0.020	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.704	-0.776	23.381	-0.140	-0.140	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.000	0.004	26.631	0.028	0.028	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.058	0.032	29.642	0.019	0.019	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.902	0.968	24.335	0.099	0.099	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.014	-0.025	25.952	0.027	0.027	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.080	-0.047	29.656	0.015	0.015	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.078	-0.055	32.947	0.006	0.006	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.025	0.005	32.120	0.005	0.005	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.056	-0.032	30.106	0.005	0.005	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.944	-0.963	28.838	0.053	0.053	0.000	0.000	0.000	0.000
306	A	502	HOH	0	-0.013	-0.035	21.906	0.002	0.002	0.000	0.000	0.000	0.000
307	A	511	HOH	0	-0.061	-0.050	15.617	0.027	0.027	0.000	0.000	0.000	0.000
308	A	531	HOH	0	-0.044	-0.027	37.612	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	535	HOH	0	-0.039	-0.032	3.981	0.013	0.119	0.000	-0.016	-0.090	0.000
310	A	536	HOH	0	-0.007	-0.016	22.733	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	540	HOH	0	-0.046	-0.036	45.382	0.002	0.002	0.000	0.000	0.000	0.000
312	A	548	HOH	0	-0.048	-0.038	45.360	0.000	0.000	0.000	0.000	0.000	0.000
313	A	551	HOH	0	-0.006	-0.027	10.353	-0.080	-0.080	0.000	0.000	0.000	0.000
314	A	552	HOH	0	-0.052	-0.040	14.336	0.060	0.060	0.000	0.000	0.000	0.000
315	A	563	HOH	0	-0.028	-0.033	45.553	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	565	HOH	0	0.012	0.007	35.478	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	566	HOH	0	-0.006	-0.013	22.177	0.006	0.006	0.000	0.000	0.000	0.000
318	A	568	HOH	0	-0.004	-0.011	27.350	0.009	0.009	0.000	0.000	0.000	0.000
319	A	571	HOH	0	0.005	0.007	17.797	-0.013	-0.013	0.000	0.000	0.000	0.000
320	A	576	HOH	0	-0.023	-0.019	14.045	-0.020	-0.020	0.000	0.000	0.000	0.000
321	A	578	HOH	0	-0.005	-0.016	16.951	0.045	0.045	0.000	0.000	0.000	0.000
322	A	581	HOH	0	-0.027	-0.038	21.840	0.018	0.018	0.000	0.000	0.000	0.000
323	A	584	HOH	0	-0.025	-0.018	25.511	0.012	0.012	0.000	0.000	0.000	0.000
324	A	587	HOH	0	-0.024	-0.048	25.914	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	589	HOH	0	0.014	0.007	21.076	-0.015	-0.015	0.000	0.000	0.000	0.000
326	A	601	HOH	0	-0.016	-0.023	11.949	-0.150	-0.150	0.000	0.000	0.000	0.000
327	A	613	HOH	0	-0.002	-0.009	27.037	-0.004	-0.004	0.000	0.000	0.000	0.000
328	A	614	HOH	0	-0.027	-0.017	39.588	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	617	HOH	0	0.021	-0.004	19.161	-0.005	-0.005	0.000	0.000	0.000	0.000
330	A	618	HOH	0	0.016	0.003	16.533	0.031	0.031	0.000	0.000	0.000	0.000
331	A	620	HOH	0	0.025	0.001	17.668	-0.013	-0.013	0.000	0.000	0.000	0.000
332	A	622	HOH	0	-0.036	-0.045	15.296	-0.030	-0.030	0.000	0.000	0.000	0.000
333	A	632	HOH	0	-0.018	-0.018	16.527	-0.004	-0.004	0.000	0.000	0.000	0.000
334	A	635	HOH	0	-0.030	-0.031	38.973	0.004	0.004	0.000	0.000	0.000	0.000
335	A	649	HOH	0	-0.029	-0.027	6.616	-0.073	-0.073	0.000	0.000	0.000	0.000
336	A	650	HOH	0	-0.007	-0.002	21.486	-0.026	-0.026	0.000	0.000	0.000	0.000
337	A	653	HOH	0	-0.005	-0.006	12.467	0.091	0.091	0.000	0.000	0.000	0.000
338	A	661	HOH	0	-0.030	-0.044	3.044	-1.407	-0.520	0.173	-0.537	-0.523	-0.005
339	A	668	HOH	0	-0.012	-0.013	45.642	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	673	HOH	0	-0.016	-0.011	24.348	0.009	0.009	0.000	0.000	0.000	0.000
341	A	686	HOH	0	0.032	0.019	42.572	0.000	0.000	0.000	0.000	0.000	0.000
342	A	687	HOH	0	-0.020	-0.018	20.361	0.013	0.013	0.000	0.000	0.000	0.000
343	A	691	HOH	0	0.018	-0.007	13.768	0.078	0.078	0.000	0.000	0.000	0.000
344	A	701	HOH	0	0.019	0.005	29.189	0.002	0.002	0.000	0.000	0.000	0.000
345	A	705	HOH	0	0.014	-0.015	10.431	0.056	0.056	0.000	0.000	0.000	0.000
346	A	710	HOH	0	-0.003	-0.015	42.913	0.000	0.000	0.000	0.000	0.000	0.000
347	A	713	HOH	0	-0.036	-0.032	37.801	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	718	HOH	0	-0.010	-0.014	25.442	0.004	0.004	0.000	0.000	0.000	0.000
349	A	721	HOH	0	-0.005	-0.006	18.991	0.020	0.020	0.000	0.000	0.000	0.000
350	A	797	HOH	0	-0.066	-0.049	20.392	0.018	0.018	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #305(A:404:T6Y )