FMO DATABASE

FMODB ID: GQ231

Calculation Name: 5RFR-A-Xray143

Preferred Name:

Target Type:

Ligand Name: 1-{4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl}ethan-1-one

ligand 3-letter code: T81

PDB ID: 5RFR

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:

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Manual
Number of fragment	361
LigandResidueName	T81
LigandFragmentNumber	305
LigandCharge	None
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4567101.214243
FMO2-HF: Nuclear repulsion	4438127.904775
FMO2-HF: Total energy	-128973.309468
FMO2-MP2: Total energy	-129328.232366

3D Structure

Snapshot

Ligand structure

T81

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.
-50.7485	-31.2067	32.8207	-13.3162	-39.0463	0.0495

Interactive mode: IFIE and PIEDA for fragment #305(A:404:T81 )

Summations of interaction energy for fragment #305(A:404:T81 )

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.
-51.67	-31.409	32.894	-13.712	-39.435	-0.054

Interaction energy analysis for fragmet #305(A:404:T81 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.111 / q_NPA : -0.103

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	0.850	0.913	35.614	-0.051	-0.051	0.000	0.000	0.000	0.000
2	A	2	GLY	0	0.054	0.041	32.609	0.013	0.013	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.040	0.017	27.316	-0.001	-0.001	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.959	0.967	25.231	-0.136	-0.136	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.899	0.960	19.978	0.085	0.085	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.031	0.000	21.893	0.041	0.041	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.023	0.022	17.815	-0.044	-0.044	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.009	-0.011	19.440	0.007	0.007	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.028	0.012	19.670	0.051	0.051	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.031	-0.005	16.760	-0.050	-0.050	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.033	0.037	18.256	0.031	0.031	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.866	0.922	20.295	-0.067	-0.067	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.040	0.029	14.406	-0.024	-0.024	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.833	-0.901	15.961	0.654	0.654	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.042	-0.009	16.992	0.078	0.078	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.054	-0.022	16.406	-0.074	-0.074	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.044	0.019	10.321	-0.135	-0.135	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.012	-0.006	12.938	-0.051	-0.051	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.050	-0.021	10.379	0.269	0.269	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.010	-0.021	9.719	-0.488	-0.488	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.048	0.024	8.474	0.591	0.591	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.036	0.000	6.728	-0.186	-0.186	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.015	-0.005	6.470	-0.242	-0.242	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.014	-0.007	4.988	-0.050	0.034	-0.001	-0.012	-0.071	0.000
25	A	25	THR	0	-0.026	0.009	2.325	0.648	2.524	3.343	-1.583	-3.637	-0.010
26	A	26	THR	0	-0.005	-0.020	4.899	-0.904	-0.768	0.001	-0.015	-0.122	0.000
27	A	27	LEU	0	-0.063	-0.028	3.405	1.527	2.349	0.012	-0.140	-0.693	0.000
28	A	28	ASN	0	-0.049	-0.030	5.667	-2.272	-2.272	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.023	0.006	8.113	-0.602	-0.602	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.005	-0.008	11.216	0.211	0.211	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.017	-0.010	13.940	-0.117	-0.117	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.004	0.001	17.519	0.048	0.048	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.772	-0.869	20.229	-0.139	-0.139	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.857	-0.896	22.772	-0.078	-0.078	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.015	0.009	18.170	-0.038	-0.038	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.005	-0.010	13.949	0.077	0.077	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.028	-0.021	14.171	-0.176	-0.176	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.019	0.005	8.899	0.377	0.377	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.044	0.027	5.784	-0.079	-0.079	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.840	0.901	6.998	2.840	2.840	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.015	-0.013	2.192	-4.199	-1.201	4.751	-1.852	-5.897	-0.007
42	A	42	VAL	0	-0.008	-0.010	2.503	-6.511	-4.518	1.345	-1.248	-2.089	-0.020
43	A	43	ILE	0	-0.048	-0.036	4.575	0.364	0.619	-0.001	-0.018	-0.235	0.000
44	A	44	CYS	0	-0.093	-0.036	2.879	0.386	1.661	0.294	-0.287	-1.281	0.001
45	A	45	THR	0	0.034	0.002	2.337	-6.327	-4.330	2.824	-1.857	-2.964	-0.025
46	A	46	SER	0	-0.006	-0.033	2.997	-2.009	-1.703	4.647	-0.928	-4.025	-0.001
47	A	47	GLU	-1	-0.870	-0.935	4.019	1.175	0.525	0.089	1.141	-0.580	0.000
48	A	48	ASP	-1	-0.798	-0.884	5.813	-1.477	-1.477	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.016	-0.001	2.473	-4.323	-1.878	2.313	-0.827	-3.931	0.005
50	A	50	LEU	0	0.011	0.027	5.857	-0.682	-0.682	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.083	-0.051	8.929	-0.179	-0.179	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.032	0.051	7.100	0.259	0.259	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.015	0.007	9.679	-0.107	-0.107	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.045	-0.027	5.799	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.825	-0.902	10.776	-0.972	-0.972	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.835	-0.922	14.375	-0.613	-0.613	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.025	-0.017	7.737	0.111	0.111	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.005	-0.005	11.284	0.087	0.087	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.015	0.023	12.401	0.149	0.149	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.815	0.911	12.541	0.682	0.682	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.886	0.972	7.407	1.353	1.353	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.014	0.008	13.384	0.027	0.027	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.032	0.023	14.959	-0.079	-0.079	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.061	0.060	16.186	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.034	-0.017	11.990	0.028	0.028	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.017	0.010	9.628	-0.027	-0.027	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.009	0.022	12.072	0.036	0.036	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.038	0.027	12.978	0.151	0.151	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.033	-0.010	14.991	-0.101	-0.101	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.071	0.038	15.282	0.162	0.162	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.025	0.010	16.818	-0.086	-0.086	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.033	-0.022	17.787	0.129	0.129	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.014	0.008	20.442	-0.046	-0.046	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.009	0.016	16.123	0.119	0.119	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.007	-0.004	18.414	-0.055	-0.055	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.907	0.961	19.335	-0.104	-0.104	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.003	0.002	15.932	-0.022	-0.022	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.051	-0.040	19.304	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.007	-0.001	19.956	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.846	0.907	14.854	0.580	0.580	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.015	0.007	16.058	0.022	0.022	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.002	0.026	12.072	-0.208	-0.208	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.004	0.021	14.447	0.186	0.186	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.043	-0.019	14.601	-0.105	-0.105	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.035	-0.024	9.586	0.093	0.093	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.025	0.023	9.784	-0.507	-0.507	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.042	-0.029	9.285	0.114	0.114	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.904	0.951	12.299	0.765	0.765	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.008	-0.020	12.392	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.840	0.918	16.437	0.222	0.222	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.016	0.001	19.000	0.010	0.010	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.882	-0.943	21.552	0.079	0.079	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.036	-0.018	24.318	0.006	0.006	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.028	-0.003	23.762	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.001	-0.007	19.912	0.054	0.054	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.015	0.000	23.236	-0.026	-0.026	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.873	0.937	21.436	-0.455	-0.455	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.027	0.021	22.195	0.010	0.010	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.043	-0.004	20.872	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.899	0.922	24.012	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.048	-0.053	20.836	0.005	0.005	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.856	0.916	21.917	0.153	0.153	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.006	0.010	18.038	0.008	0.008	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.002	-0.004	19.300	0.014	0.014	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.801	0.876	16.316	1.072	1.072	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.044	-0.019	16.166	0.072	0.072	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.031	0.009	19.866	-0.078	-0.078	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.021	0.005	19.660	0.014	0.014	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.018	0.005	20.359	0.053	0.053	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.028	-0.015	20.658	0.070	0.070	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.022	-0.038	18.704	-0.064	-0.064	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.013	-0.001	11.911	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.007	0.014	15.847	0.019	0.019	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.017	0.008	9.053	-0.096	-0.096	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.006	0.015	11.636	0.074	0.074	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.060	0.050	8.159	0.092	0.092	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.052	-0.003	7.665	-0.468	-0.468	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.065	0.038	5.658	1.307	1.307	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.004	-0.005	7.410	-0.648	-0.648	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.044	0.021	9.151	-0.655	-0.655	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.055	-0.016	11.091	-0.562	-0.562	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.008	-0.020	11.544	0.379	0.379	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.073	-0.034	10.496	0.015	0.015	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.023	-0.002	12.274	-0.193	-0.193	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.028	-0.013	12.665	0.066	0.066	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.001	0.001	8.471	-0.169	-0.169	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.010	0.014	14.661	0.003	0.003	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.021	0.004	12.782	0.024	0.024	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.023	0.004	15.430	0.041	0.041	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.011	0.036	13.496	-0.117	-0.117	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.726	0.816	15.518	0.617	0.617	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.037	0.008	17.823	-0.077	-0.077	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.053	0.004	16.560	-0.075	-0.075	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.011	-0.024	15.742	-0.129	-0.129	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.023	-0.011	12.092	-0.215	-0.215	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.018	-0.012	9.249	0.224	0.224	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.884	0.935	11.052	0.293	0.293	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.016	0.002	9.213	0.146	0.146	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.051	-0.032	8.920	0.105	0.105	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.006	-0.002	3.651	-0.115	0.075	0.003	-0.062	-0.130	0.000
141	A	141	LEU	0	0.074	0.067	5.280	-1.022	-0.878	-0.001	-0.019	-0.124	0.000
142	A	142	ASN	0	0.062	0.023	2.828	-1.855	1.986	0.883	-1.722	-3.002	-0.005
143	A	143	GLY	0	0.038	0.016	1.929	-8.247	-11.072	8.957	-2.748	-3.384	0.031
144	A	144	SER	0	-0.013	-0.021	2.622	-8.304	-5.747	1.606	-1.286	-2.877	-0.010
146	A	146	GLY	0	0.026	-0.002	3.040	3.706	2.488	0.224	1.852	-0.856	0.001
147	A	147	SER	0	-0.044	-0.024	5.562	-0.082	-0.082	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.018	-0.019	7.407	-0.839	-0.839	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.025	-0.027	10.442	0.181	0.181	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.027	-0.039	12.801	-0.054	-0.054	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.016	-0.025	16.496	0.048	0.048	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.039	-0.013	20.089	0.004	0.004	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.820	-0.904	22.905	-0.129	-0.129	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.050	0.024	26.501	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.874	-0.926	27.265	0.009	0.009	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.021	0.010	24.331	0.012	0.012	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.005	0.000	18.623	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.001	0.005	20.667	-0.031	-0.031	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.036	0.002	14.985	0.009	0.009	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.013	0.009	15.138	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.036	0.010	7.189	-0.094	-0.094	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.032	0.052	8.255	0.291	0.291	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.000	0.003	2.463	-2.265	-1.423	1.243	-0.801	-1.284	-0.004
164	A	164	HIS	0	-0.014	-0.010	4.666	-1.086	-0.870	-0.001	-0.052	-0.162	0.000
165	A	165	MET	0	-0.027	-0.021	2.960	-6.666	-4.797	0.291	-0.822	-1.338	-0.007
166	A	166	GLU	-1	-0.826	-0.885	3.941	0.324	0.718	0.000	-0.030	-0.363	0.000
167	A	167	LEU	0	-0.011	-0.002	5.542	-0.284	-0.284	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.009	-0.012	8.864	0.261	0.261	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.024	-0.013	10.832	0.183	0.183	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.002	0.013	9.882	0.208	0.208	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.042	-0.005	10.243	0.214	0.214	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.034	-0.027	5.533	-0.416	-0.416	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.047	0.018	7.009	0.605	0.605	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.028	-0.001	6.931	-1.256	-1.256	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.038	-0.007	9.085	0.244	0.244	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.757	-0.858	12.083	-0.990	-0.990	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.011	-0.019	13.402	-0.181	-0.181	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.912	-0.940	15.484	-0.612	-0.612	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.009	0.005	12.982	-0.027	-0.027	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.023	-0.021	13.283	-0.155	-0.155	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.021	0.002	7.286	0.031	0.031	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.053	-0.018	13.054	0.373	0.373	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.048	0.012	14.030	-0.208	-0.208	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.034	-0.012	15.485	-0.036	-0.036	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.015	0.006	10.323	-0.017	-0.017	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.062	0.026	10.504	0.151	0.151	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.675	-0.776	5.806	-3.961	-3.961	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.880	0.932	6.764	1.532	1.532	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.016	0.001	5.177	-0.305	-0.305	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.017	-0.020	7.002	0.717	0.717	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.008	0.002	10.771	-0.102	-0.102	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.005	-0.001	8.681	0.279	0.279	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.005	0.007	12.487	-0.089	-0.089	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.032	0.016	14.328	-0.024	-0.024	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.019	0.011	15.970	0.100	0.100	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.010	-0.010	19.205	-0.028	-0.028	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.813	-0.880	18.615	-0.613	-0.613	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.030	-0.038	20.437	0.040	0.040	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.014	-0.009	22.461	-0.013	-0.013	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.018	-0.003	20.720	0.001	0.001	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.002	-0.037	25.232	0.032	0.032	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.030	0.015	27.760	0.025	0.025	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.006	-0.011	23.302	0.033	0.033	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.005	0.027	27.189	0.027	0.027	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.010	-0.003	28.963	0.024	0.024	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.029	0.019	28.942	0.019	0.019	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.042	-0.030	27.927	0.012	0.012	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.014	0.006	30.039	0.019	0.019	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.025	-0.041	33.482	0.010	0.010	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.040	0.022	31.150	0.012	0.012	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.007	0.003	33.097	0.016	0.016	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.007	0.016	34.405	0.012	0.012	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.013	-0.005	35.278	0.010	0.010	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.093	-0.062	33.711	0.019	0.019	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.035	-0.011	36.760	0.009	0.009	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.834	-0.902	34.805	0.002	0.002	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.866	0.900	37.793	0.010	0.010	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.027	-0.012	35.802	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.028	0.015	36.228	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.007	0.016	39.806	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.015	0.014	42.030	0.006	0.006	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.945	0.970	44.731	0.047	0.047	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.021	0.008	44.114	0.002	0.002	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.081	0.014	44.215	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.033	-0.031	40.260	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.039	0.025	42.845	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.092	0.044	37.322	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.004	0.005	38.822	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.792	-0.856	40.129	-0.147	-0.147	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.044	0.019	33.528	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.018	-0.008	35.151	-0.010	-0.010	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.040	-0.001	35.590	-0.015	-0.015	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.024	-0.016	35.600	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.020	0.003	31.939	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.015	0.008	31.498	-0.025	-0.025	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.890	0.960	31.874	0.165	0.165	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.018	-0.015	30.889	0.002	0.002	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.055	-0.015	26.457	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.034	0.018	26.668	-0.017	-0.017	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.854	-0.894	25.579	-0.457	-0.457	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.022	-0.002	28.364	0.032	0.032	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.012	0.001	31.196	-0.011	-0.011	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.039	0.002	32.629	0.010	0.010	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.012	-0.030	35.045	0.008	0.008	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.860	-0.918	33.386	-0.240	-0.240	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.014	-0.002	29.090	0.023	0.023	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.001	-0.002	33.344	0.011	0.011	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.832	-0.890	36.839	-0.153	-0.153	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.052	-0.028	30.531	0.012	0.012	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.033	-0.015	32.144	0.011	0.011	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.051	0.038	35.198	0.013	0.013	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.034	-0.027	36.015	0.011	0.011	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.020	0.018	32.301	0.010	0.010	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.041	-0.018	37.015	0.009	0.009	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.026	-0.016	39.983	0.008	0.008	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.036	-0.012	37.627	0.001	0.001	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.064	-0.055	38.597	0.006	0.006	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.005	0.014	41.622	0.005	0.005	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.031	0.004	40.749	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.062	0.044	41.226	-0.007	-0.007	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.056	0.019	37.050	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.008	-0.008	39.149	-0.005	-0.005	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.758	-0.833	41.293	-0.093	-0.093	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.004	0.022	36.343	0.003	0.003	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.055	-0.036	36.870	-0.007	-0.007	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.016	0.020	37.947	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.018	-0.012	38.413	0.003	0.003	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.032	-0.010	31.895	0.002	0.002	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.839	0.905	35.604	0.123	0.123	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.846	-0.904	37.696	-0.103	-0.103	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.017	-0.005	34.346	0.004	0.004	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.042	-0.011	31.207	0.001	0.001	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.053	-0.019	34.661	0.004	0.004	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.062	-0.030	37.903	0.006	0.006	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.020	0.019	34.582	0.009	0.009	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.028	-0.017	31.446	0.003	0.003	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.030	-0.009	35.893	0.012	0.012	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.017	0.010	35.659	0.007	0.007	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.853	0.942	36.632	0.052	0.052	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.005	-0.015	32.245	-0.006	-0.006	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.017	0.001	32.034	0.002	0.002	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.008	0.008	30.126	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.030	-0.005	29.319	0.004	0.004	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.013	-0.016	26.124	0.012	0.012	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.019	-0.010	28.429	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.062	-0.013	23.723	-0.011	-0.011	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.003	-0.020	28.150	0.014	0.014	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.774	-0.819	23.431	-0.110	-0.110	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.727	-0.818	22.119	-0.337	-0.337	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.795	-0.876	17.654	-0.418	-0.418	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.030	-0.011	21.729	0.034	0.034	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.027	0.020	23.316	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.049	0.006	25.961	0.028	0.028	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.010	0.006	27.007	0.019	0.019	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.733	-0.809	23.409	-0.132	-0.132	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.001	0.001	26.595	0.028	0.028	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.035	0.020	29.628	0.018	0.018	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.896	0.942	24.181	0.093	0.093	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.019	-0.026	25.941	0.027	0.027	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.069	-0.040	29.643	0.015	0.015	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.040	-0.017	32.957	0.002	0.002	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.040	-0.003	32.025	0.003	0.003	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.063	-0.033	30.145	0.006	0.006	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.934	-0.958	29.038	0.043	0.043	0.000	0.000	0.000	0.000
306	A	502	HOH	0	-0.005	-0.029	21.807	0.001	0.001	0.000	0.000	0.000	0.000
307	A	518	HOH	0	-0.015	-0.016	20.835	0.023	0.023	0.000	0.000	0.000	0.000
308	A	520	HOH	0	-0.061	-0.050	15.734	0.021	0.021	0.000	0.000	0.000	0.000
309	A	527	HOH	0	0.011	0.004	26.242	0.010	0.010	0.000	0.000	0.000	0.000
310	A	528	HOH	0	-0.052	-0.039	16.763	0.034	0.034	0.000	0.000	0.000	0.000
311	A	541	HOH	0	-0.023	-0.015	44.590	0.000	0.000	0.000	0.000	0.000	0.000
312	A	546	HOH	0	-0.026	-0.031	45.621	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	552	HOH	0	-0.027	-0.025	48.910	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	554	HOH	0	-0.026	-0.014	39.517	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	558	HOH	0	-0.022	-0.015	25.613	0.012	0.012	0.000	0.000	0.000	0.000
316	A	561	HOH	0	-0.019	-0.015	14.053	-0.026	-0.026	0.000	0.000	0.000	0.000
317	A	574	HOH	0	-0.037	-0.028	14.197	0.043	0.043	0.000	0.000	0.000	0.000
318	A	576	HOH	0	-0.017	-0.011	13.015	0.117	0.117	0.000	0.000	0.000	0.000
319	A	586	HOH	0	-0.045	-0.049	41.747	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	590	HOH	0	0.005	-0.013	16.157	0.024	0.024	0.000	0.000	0.000	0.000
321	A	592	HOH	0	-0.006	-0.026	10.294	-0.087	-0.087	0.000	0.000	0.000	0.000
322	A	593	HOH	0	-0.021	-0.018	18.671	0.015	0.015	0.000	0.000	0.000	0.000
323	A	594	HOH	0	-0.046	-0.035	45.349	0.000	0.000	0.000	0.000	0.000	0.000
324	A	597	HOH	0	-0.006	-0.011	22.183	0.006	0.006	0.000	0.000	0.000	0.000
325	A	599	HOH	0	-0.057	-0.054	21.086	0.013	0.013	0.000	0.000	0.000	0.000
326	A	600	HOH	0	0.022	-0.003	19.559	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	601	HOH	0	-0.003	-0.015	41.863	0.003	0.003	0.000	0.000	0.000	0.000
328	A	612	HOH	0	0.022	0.006	17.303	0.031	0.031	0.000	0.000	0.000	0.000
329	A	613	HOH	0	0.009	0.000	15.282	0.025	0.025	0.000	0.000	0.000	0.000
330	A	616	HOH	0	-0.039	-0.049	15.259	-0.025	-0.025	0.000	0.000	0.000	0.000
331	A	618	HOH	0	-0.008	-0.004	21.480	-0.028	-0.028	0.000	0.000	0.000	0.000
332	A	628	HOH	0	-0.003	-0.009	27.101	-0.004	-0.004	0.000	0.000	0.000	0.000
333	A	629	HOH	0	-0.023	-0.047	25.921	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	636	HOH	0	-0.027	-0.027	6.552	-0.037	-0.037	0.000	0.000	0.000	0.000
335	A	637	HOH	0	-0.036	-0.048	3.245	-1.155	-0.441	0.072	-0.396	-0.390	-0.003
336	A	644	HOH	0	0.024	0.002	17.573	-0.015	-0.015	0.000	0.000	0.000	0.000
337	A	645	HOH	0	-0.014	-0.024	11.758	-0.151	-0.151	0.000	0.000	0.000	0.000
338	A	646	HOH	0	-0.042	-0.035	17.090	0.014	0.014	0.000	0.000	0.000	0.000
339	A	647	HOH	0	-0.014	-0.017	43.511	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	650	HOH	0	-0.022	-0.032	21.770	0.017	0.017	0.000	0.000	0.000	0.000
341	A	652	HOH	0	-0.017	-0.012	24.359	0.009	0.009	0.000	0.000	0.000	0.000
342	A	653	HOH	0	-0.028	-0.030	39.002	0.005	0.005	0.000	0.000	0.000	0.000
343	A	659	HOH	0	-0.001	-0.014	15.694	-0.008	-0.008	0.000	0.000	0.000	0.000
344	A	661	HOH	0	0.005	0.000	12.880	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	663	HOH	0	-0.039	-0.028	32.575	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	668	HOH	0	0.009	-0.003	27.559	0.011	0.011	0.000	0.000	0.000	0.000
347	A	675	HOH	0	0.053	0.041	22.589	-0.008	-0.008	0.000	0.000	0.000	0.000
348	A	679	HOH	0	-0.013	-0.022	21.245	0.007	0.007	0.000	0.000	0.000	0.000
349	A	682	HOH	0	-0.011	-0.016	25.570	0.004	0.004	0.000	0.000	0.000	0.000
350	A	685	HOH	0	0.012	-0.007	13.466	0.087	0.087	0.000	0.000	0.000	0.000
351	A	686	HOH	0	-0.015	-0.014	45.652	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	692	HOH	0	-0.009	-0.027	10.410	0.087	0.087	0.000	0.000	0.000	0.000
353	A	694	HOH	0	0.031	0.018	42.578	0.000	0.000	0.000	0.000	0.000	0.000
354	A	696	HOH	0	-0.004	-0.016	43.020	0.000	0.000	0.000	0.000	0.000	0.000
355	A	706	HOH	0	-0.024	-0.022	20.442	0.015	0.015	0.000	0.000	0.000	0.000
356	A	707	HOH	0	0.014	0.009	19.028	-0.011	-0.011	0.000	0.000	0.000	0.000
357	A	709	HOH	0	-0.005	-0.003	22.661	0.011	0.011	0.000	0.000	0.000	0.000
358	A	714	HOH	0	-0.011	-0.011	19.230	0.021	0.021	0.000	0.000	0.000	0.000
359	A	717	HOH	0	0.016	0.000	29.326	0.002	0.002	0.000	0.000	0.000	0.000
360	A	760	HOH	0	0.040	0.026	20.689	-0.031	-0.031	0.000	0.000	0.000	0.000
361	A	796	HOH	0	-0.023	-0.020	20.665	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:T81 )