FMO DATABASE

FMODB ID: Z25GN

Calculation Name: 5RFV-A-Xray111

Preferred Name:

Target Type:

Ligand Name: 1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethan-1-one

ligand 3-letter code: T8J

PDB ID: 5RFV

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-04-23

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	343
LigandResidueName	T8J
LigandFragmentNumber	305
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4483423.254414
FMO2-HF: Nuclear repulsion	4358317.004461
FMO2-HF: Total energy	-125106.249953
FMO2-MP2: Total energy	-125457.395594

3D Structure

Snapshot

Ligand structure

T8J

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.
-52.899	-34.342	28.880	-12.115	-35.315	0.040

Interactive mode: IFIE and PIEDA for fragment #305(A:404:T8J )

Summations of interaction energy for fragment #305(A:404:T8J )

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.
-52.899	-34.342	28.88	-12.115	-35.315	-0.04

Interaction energy analysis for fragmet #305(A:404:T8J )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.104 / 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	0.846	0.911	35.582	-0.092	-0.092	0.000	0.000	0.000	0.000
2	A	2	GLY	0	0.057	0.041	32.693	0.009	0.009	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.031	0.009	27.361	-0.005	-0.005	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.949	0.962	24.878	-0.204	-0.204	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.910	0.968	19.990	-0.094	-0.094	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.036	-0.005	21.983	0.032	0.032	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.020	0.022	17.955	-0.030	-0.030	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.006	-0.012	19.521	-0.005	-0.005	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.021	0.004	19.673	0.046	0.046	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.017	-0.025	16.799	-0.036	-0.036	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.036	0.036	18.294	0.018	0.018	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.906	0.941	20.362	-0.071	-0.071	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.039	0.022	14.447	-0.030	-0.030	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.839	-0.905	15.966	0.552	0.552	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.071	-0.025	17.005	0.049	0.049	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.043	-0.020	16.511	-0.080	-0.080	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.045	0.033	10.346	-0.129	-0.129	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.011	-0.006	12.836	-0.044	-0.044	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.026	-0.005	10.068	0.206	0.206	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.004	-0.008	9.542	-0.406	-0.406	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.013	-0.008	8.872	0.409	0.409	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.036	-0.003	6.753	0.077	0.077	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.011	-0.001	6.826	-0.711	-0.711	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.005	-0.011	5.552	0.427	0.427	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.037	0.009	2.643	0.282	1.876	0.688	-0.600	-1.681	0.001
26	A	26	THR	0	0.014	0.004	5.500	-0.206	-0.206	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.045	-0.009	3.326	1.452	2.400	0.017	-0.176	-0.788	0.000
28	A	28	ASN	0	-0.064	-0.039	5.643	-2.377	-2.377	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.041	0.017	7.951	-0.581	-0.581	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.012	-0.008	11.016	0.224	0.224	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.013	-0.012	13.880	-0.119	-0.119	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.015	-0.005	17.289	0.064	0.064	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.786	-0.876	20.195	-0.211	-0.211	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.912	-0.955	22.440	-0.221	-0.221	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.003	0.002	18.103	-0.058	-0.058	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.006	-0.009	13.809	0.085	0.085	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.022	-0.017	14.091	-0.188	-0.188	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.011	-0.004	9.046	0.344	0.344	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.045	0.028	5.760	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.835	0.901	7.475	2.062	2.062	0.000	0.000	0.000	0.000
41	A	41	HIS	0	0.000	-0.011	2.272	-3.374	-0.385	3.110	-1.517	-4.582	-0.011
42	A	42	VAL	0	-0.028	-0.017	2.693	-6.742	-4.960	0.453	-0.782	-1.452	-0.010
43	A	43	ILE	0	-0.034	-0.031	4.575	-0.284	-0.018	-0.001	-0.020	-0.245	0.000
44	A	44	CYS	0	-0.103	-0.033	2.381	0.722	1.800	0.928	-0.463	-1.542	0.003
45	A	45	THR	0	0.019	-0.009	2.368	-8.713	-7.340	3.865	-1.938	-3.299	-0.030
46	A	46	SER	0	-0.024	-0.053	2.914	-1.645	0.196	3.495	-1.977	-3.359	-0.003
47	A	47	GLU	-1	-0.865	-0.930	3.665	1.653	-0.118	0.083	2.282	-0.593	-0.001
48	A	48	ASP	-1	-0.791	-0.876	5.366	-2.457	-2.457	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.008	0.010	2.797	-6.158	-3.243	3.001	-1.438	-4.479	0.007
50	A	50	LEU	0	-0.002	0.022	6.140	-0.116	-0.116	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.074	-0.041	9.152	-0.164	-0.164	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.020	0.046	7.318	-0.030	-0.030	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.002	-0.005	9.608	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.031	-0.034	6.199	-0.338	-0.338	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.825	-0.909	10.850	-1.122	-1.122	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.880	-0.931	13.687	-0.838	-0.838	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.065	-0.045	7.167	0.044	0.044	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.015	-0.013	10.878	-0.088	-0.088	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.005	0.018	12.073	0.110	0.110	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.863	0.937	12.238	1.036	1.036	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.885	0.964	7.856	2.660	2.660	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.021	0.004	13.134	0.152	0.152	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.030	0.025	14.926	-0.131	-0.131	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.037	0.028	16.153	0.013	0.013	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.054	-0.026	12.067	0.039	0.039	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.013	0.007	9.482	-0.193	-0.193	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.017	-0.011	12.340	0.172	0.172	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.028	0.014	13.215	0.072	0.072	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.024	-0.007	14.725	-0.087	-0.087	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.066	0.030	15.120	0.153	0.153	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.015	0.007	16.840	-0.065	-0.065	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.021	-0.015	17.680	0.100	0.100	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.025	-0.002	20.182	-0.052	-0.052	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.002	0.005	16.603	0.097	0.097	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.005	-0.003	18.220	-0.013	-0.013	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.937	0.984	19.569	0.131	0.131	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.031	0.018	15.952	0.014	0.014	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.063	-0.056	19.302	-0.016	-0.016	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.017	-0.008	19.775	0.016	0.016	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.033	-0.020	14.400	-0.066	-0.066	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.006	0.011	16.180	0.050	0.050	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.010	0.029	12.634	-0.209	-0.209	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.017	0.030	14.957	0.162	0.162	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.047	-0.024	15.007	-0.073	-0.073	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.002	-0.011	9.916	0.045	0.045	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.007	0.012	10.088	-0.474	-0.474	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.024	-0.016	9.349	0.075	0.075	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.887	0.940	12.896	0.794	0.794	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.000	-0.016	12.261	-0.020	-0.020	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.945	0.993	16.507	0.399	0.399	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.017	-0.004	18.934	-0.023	-0.023	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.909	-0.961	21.495	-0.137	-0.137	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.040	-0.019	23.998	0.027	0.027	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.029	0.002	23.495	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.001	-0.015	19.863	0.045	0.045	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.025	-0.009	22.974	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.883	0.945	21.673	-0.281	-0.281	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.020	0.019	22.165	0.012	0.012	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.059	-0.014	20.953	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.892	0.918	24.027	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.056	-0.056	20.932	0.011	0.011	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.957	0.978	21.973	0.130	0.130	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.022	0.017	18.099	0.014	0.014	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.007	-0.006	19.340	0.013	0.013	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.844	0.900	16.597	0.724	0.724	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.061	-0.030	16.351	0.057	0.057	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.056	0.020	19.994	-0.051	-0.051	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.016	0.003	19.857	0.007	0.007	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.008	-0.006	20.451	0.032	0.032	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.038	-0.013	20.570	0.050	0.050	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.033	-0.042	18.717	-0.041	-0.041	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.010	-0.008	11.984	-0.016	-0.016	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.013	0.013	15.893	0.025	0.025	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.017	0.010	9.115	-0.084	-0.084	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.002	0.013	11.708	0.063	0.063	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.057	0.048	8.171	0.083	0.083	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.050	-0.008	7.657	-0.448	-0.448	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.071	0.039	5.573	1.286	1.286	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.015	-0.012	7.409	-0.641	-0.641	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.048	0.020	9.154	-0.590	-0.590	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.062	-0.022	11.014	-0.471	-0.471	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.015	-0.015	11.500	0.368	0.368	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.080	-0.033	10.536	0.019	0.019	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.021	0.000	12.394	-0.157	-0.157	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.021	-0.009	12.792	0.052	0.052	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.001	-0.002	8.516	-0.136	-0.136	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.001	0.011	14.814	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.019	0.006	12.765	0.032	0.032	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.016	0.004	15.417	0.014	0.014	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.014	0.032	13.791	-0.063	-0.063	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.725	0.813	15.642	0.244	0.244	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.027	0.008	17.935	-0.061	-0.061	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.025	0.028	16.679	-0.065	-0.065	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.005	-0.020	15.894	-0.072	-0.072	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.033	-0.022	12.320	-0.147	-0.147	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.011	-0.007	9.345	0.130	0.130	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.905	0.948	11.234	0.006	0.006	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.015	0.001	9.271	0.080	0.080	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.030	-0.025	9.093	0.022	0.022	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.023	-0.016	3.746	-0.143	0.016	0.001	-0.050	-0.110	0.000
141	A	141	LEU	0	0.072	0.053	5.322	-0.730	-0.616	-0.001	-0.017	-0.095	0.000
142	A	142	ASN	0	0.065	0.021	2.568	-2.664	0.899	1.422	-1.758	-3.227	-0.011
143	A	143	GLY	0	0.024	0.011	1.923	-8.200	-11.036	9.097	-2.861	-3.399	0.031
144	A	144	SER	0	-0.015	-0.022	2.721	-7.191	-4.943	1.417	-0.890	-2.775	-0.008
146	A	146	GLY	0	0.034	0.005	3.072	3.422	2.316	0.201	1.753	-0.848	0.002
147	A	147	SER	0	-0.052	-0.030	5.625	-0.140	-0.140	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.018	-0.019	7.459	-0.749	-0.749	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.022	-0.022	10.499	0.168	0.168	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.025	-0.035	12.906	-0.068	-0.068	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.007	-0.018	16.573	0.052	0.052	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.052	-0.016	20.169	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.931	-0.951	22.950	-0.050	-0.050	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.059	0.027	26.574	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.885	-0.934	26.986	0.008	0.008	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.052	-0.022	24.505	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.005	-0.001	18.689	0.004	0.004	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.021	-0.007	20.719	-0.037	-0.037	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.060	0.016	15.082	0.018	0.018	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.005	0.016	15.160	-0.015	-0.015	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.026	0.013	7.367	-0.037	-0.037	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.035	0.046	8.238	0.193	0.193	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.013	-0.007	2.482	-1.735	-0.989	0.910	-0.612	-1.044	-0.003
164	A	164	HIS	0	-0.016	-0.019	4.859	-1.097	-0.929	-0.001	-0.049	-0.118	0.000
165	A	165	MET	0	0.013	0.010	3.242	-5.525	-4.363	0.064	-0.534	-0.693	-0.003
166	A	166	GLU	-1	-0.877	-0.921	4.211	0.400	0.710	-0.001	-0.029	-0.279	0.000
167	A	167	LEU	0	-0.020	-0.006	5.707	0.450	0.450	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.012	-0.010	9.010	0.144	0.144	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.038	-0.022	10.876	0.059	0.059	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.013	0.020	9.772	0.063	0.063	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.026	0.004	10.390	0.061	0.061	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.042	-0.035	5.726	-0.263	-0.263	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.049	0.021	7.161	0.480	0.480	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.034	0.001	7.076	-1.128	-1.128	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.043	-0.007	9.244	0.237	0.237	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.728	-0.846	12.165	-0.759	-0.759	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.030	-0.031	13.408	-0.172	-0.172	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.933	-0.952	15.494	-0.534	-0.534	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.014	0.007	13.176	-0.033	-0.033	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.027	-0.023	13.438	-0.122	-0.122	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.068	0.025	7.457	0.018	0.018	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.053	-0.024	13.184	0.286	0.286	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.031	0.001	14.142	-0.111	-0.111	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.045	-0.021	15.946	-0.049	-0.049	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.034	-0.004	10.671	0.033	0.033	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.020	0.016	10.644	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.680	-0.787	6.478	-2.702	-2.702	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.877	0.924	7.338	0.158	0.158	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.004	0.004	4.964	1.155	1.452	-0.001	-0.006	-0.290	0.000
190	A	190	THR	0	-0.012	-0.017	7.185	0.048	0.048	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.022	-0.007	10.540	0.007	0.007	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.002	-0.004	8.905	-0.179	-0.179	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.009	0.013	12.634	0.003	0.003	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.023	0.015	14.541	-0.068	-0.068	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.003	0.003	16.200	0.070	0.070	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.006	-0.012	19.324	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.817	-0.887	18.311	-0.225	-0.225	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.026	-0.043	20.529	0.028	0.028	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.014	-0.008	22.595	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.017	-0.002	20.806	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.003	-0.037	25.332	0.020	0.020	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.007	-0.001	27.777	0.014	0.014	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.006	-0.009	23.294	0.011	0.011	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.014	0.016	27.283	0.018	0.018	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.008	-0.003	29.008	0.013	0.013	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.029	0.023	28.984	0.009	0.009	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.030	-0.026	27.942	0.004	0.004	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.007	0.004	30.054	0.011	0.011	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.013	-0.036	33.503	0.004	0.004	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.029	0.016	31.108	0.005	0.005	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.017	0.006	33.103	0.009	0.009	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.005	0.016	34.486	0.005	0.005	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.011	-0.003	35.240	0.004	0.004	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.084	-0.054	33.683	0.009	0.009	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.040	-0.014	36.694	0.007	0.007	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.821	-0.896	34.861	0.082	0.082	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.849	0.893	37.872	-0.049	-0.049	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.041	-0.023	35.914	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.020	0.010	36.377	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.010	0.006	39.865	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.010	0.010	42.034	0.001	0.001	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.911	0.945	44.674	-0.019	-0.019	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.053	-0.015	44.166	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.062	-0.002	44.215	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.040	-0.054	40.264	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.030	0.021	42.834	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.082	0.042	37.209	0.002	0.002	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.012	-0.003	38.809	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.807	-0.865	40.183	-0.025	-0.025	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.043	0.018	33.537	0.002	0.002	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.015	-0.001	35.106	0.001	0.001	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.024	0.007	35.626	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.016	-0.012	35.676	0.002	0.002	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.018	-0.001	32.042	0.003	0.003	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.017	0.008	31.686	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.883	0.956	31.926	0.006	0.006	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.021	-0.019	31.078	0.006	0.006	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.065	-0.018	26.504	0.007	0.007	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.044	0.025	26.786	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.862	-0.894	25.545	-0.187	-0.187	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.017	-0.001	28.408	0.017	0.017	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.021	-0.006	31.241	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.039	-0.002	32.611	0.003	0.003	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.003	-0.032	35.054	0.008	0.008	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.856	-0.920	33.455	-0.118	-0.118	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.000	0.003	28.973	0.015	0.015	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.027	-0.013	33.368	0.009	0.009	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.830	-0.910	36.772	-0.066	-0.066	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.066	-0.032	30.495	0.006	0.006	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.029	-0.015	32.129	0.008	0.008	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.033	0.032	35.152	0.009	0.009	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.012	-0.020	36.079	0.007	0.007	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.014	0.016	32.363	0.007	0.007	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.045	-0.025	37.075	0.006	0.006	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.028	-0.015	40.016	0.004	0.004	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.037	-0.013	37.456	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.064	-0.056	38.629	0.004	0.004	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.006	0.017	41.637	0.003	0.003	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.024	0.006	40.599	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.068	0.050	41.247	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.058	0.022	37.037	0.003	0.003	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.015	-0.015	39.117	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.760	-0.845	41.306	-0.008	-0.008	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.020	0.014	36.296	0.006	0.006	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.056	-0.033	36.932	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.024	0.027	38.006	0.001	0.001	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.015	-0.004	38.632	0.005	0.005	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.012	-0.002	32.012	0.005	0.005	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.867	0.930	35.721	0.018	0.018	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.853	-0.924	37.778	0.010	0.010	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.042	-0.020	34.500	0.006	0.006	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.058	-0.019	31.371	0.005	0.005	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.077	-0.035	34.828	0.005	0.005	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.041	-0.018	38.038	0.003	0.003	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.008	0.018	34.851	0.007	0.007	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.030	-0.019	31.723	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.021	-0.006	35.779	0.000	0.000	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.026	0.016	35.574	0.002	0.002	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.875	0.958	36.559	-0.051	-0.051	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.004	-0.011	32.274	0.003	0.003	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.005	0.012	32.150	-0.005	-0.005	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.002	0.010	30.202	0.004	0.004	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.015	0.001	29.437	0.008	0.008	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.029	-0.036	26.199	0.017	0.017	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.013	-0.003	28.434	-0.009	-0.009	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.038	-0.009	23.882	-0.007	-0.007	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.008	-0.017	28.260	0.003	0.003	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.774	-0.837	23.541	0.080	0.080	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.725	-0.818	22.257	-0.086	-0.086	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.800	-0.885	17.700	-0.120	-0.120	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.036	-0.012	21.759	0.022	0.022	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.031	0.015	23.343	0.000	0.000	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.045	-0.004	25.958	0.018	0.018	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.004	0.008	27.080	0.011	0.011	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.707	-0.785	23.406	-0.016	-0.016	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.011	-0.002	26.648	0.019	0.019	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.069	0.035	29.653	0.011	0.011	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.906	0.973	24.416	0.011	0.011	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.004	-0.016	26.079	0.019	0.019	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.089	-0.048	29.656	0.011	0.011	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.085	-0.056	32.926	0.001	0.001	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.030	-0.003	31.910	0.001	0.001	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.051	-0.031	29.889	0.001	0.001	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.927	-0.956	28.927	0.065	0.065	0.000	0.000	0.000	0.000
306	A	501	HOH	0	0.006	-0.015	21.874	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	528	HOH	0	-0.007	-0.029	10.407	-0.085	-0.085	0.000	0.000	0.000	0.000
308	A	542	HOH	0	-0.059	-0.045	15.482	0.011	0.011	0.000	0.000	0.000	0.000
309	A	545	HOH	0	0.000	-0.009	22.799	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	563	HOH	0	-0.022	-0.022	45.532	0.000	0.000	0.000	0.000	0.000	0.000
311	A	565	HOH	0	-0.047	-0.037	45.366	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	567	HOH	0	-0.008	-0.011	22.276	0.003	0.003	0.000	0.000	0.000	0.000
313	A	571	HOH	0	0.015	-0.010	19.731	-0.005	-0.005	0.000	0.000	0.000	0.000
314	A	572	HOH	0	-0.022	-0.019	14.405	0.004	0.004	0.000	0.000	0.000	0.000
315	A	584	HOH	0	-0.020	-0.030	21.791	0.011	0.011	0.000	0.000	0.000	0.000
316	A	587	HOH	0	-0.004	-0.012	27.650	0.006	0.006	0.000	0.000	0.000	0.000
317	A	588	HOH	0	-0.060	-0.050	41.746	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	595	HOH	0	-0.009	-0.012	17.038	0.037	0.037	0.000	0.000	0.000	0.000
319	A	596	HOH	0	0.014	0.010	19.234	0.020	0.020	0.000	0.000	0.000	0.000
320	A	597	HOH	0	0.015	0.010	17.078	0.020	0.020	0.000	0.000	0.000	0.000
321	A	601	HOH	0	-0.028	-0.034	15.386	-0.010	-0.010	0.000	0.000	0.000	0.000
322	A	606	HOH	0	0.000	0.003	21.414	-0.026	-0.026	0.000	0.000	0.000	0.000
323	A	607	HOH	0	-0.011	-0.019	11.910	-0.120	-0.120	0.000	0.000	0.000	0.000
324	A	608	HOH	0	-0.016	-0.025	17.266	-0.035	-0.035	0.000	0.000	0.000	0.000
325	A	612	HOH	0	-0.006	-0.010	16.533	-0.029	-0.029	0.000	0.000	0.000	0.000
326	A	624	HOH	0	-0.023	-0.017	12.941	0.018	0.018	0.000	0.000	0.000	0.000
327	A	634	HOH	0	-0.001	-0.005	27.122	-0.005	-0.005	0.000	0.000	0.000	0.000
328	A	637	HOH	0	-0.025	-0.023	6.858	-0.162	-0.162	0.000	0.000	0.000	0.000
329	A	638	HOH	0	0.002	0.006	47.190	0.001	0.001	0.000	0.000	0.000	0.000
330	A	645	HOH	0	-0.040	-0.031	37.722	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	652	HOH	0	-0.020	-0.039	25.976	0.000	0.000	0.000	0.000	0.000	0.000
332	A	658	HOH	0	0.010	0.000	3.118	-1.070	-0.353	0.133	-0.433	-0.417	-0.004
333	A	664	HOH	0	-0.010	-0.007	24.468	0.004	0.004	0.000	0.000	0.000	0.000
334	A	666	HOH	0	0.005	-0.012	12.811	-0.054	-0.054	0.000	0.000	0.000	0.000
335	A	679	HOH	0	-0.010	-0.011	45.739	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	680	HOH	0	-0.031	-0.032	11.098	0.092	0.092	0.000	0.000	0.000	0.000
337	A	687	HOH	0	-0.015	-0.014	21.014	0.007	0.007	0.000	0.000	0.000	0.000
338	A	697	HOH	0	0.002	-0.013	43.036	0.001	0.001	0.000	0.000	0.000	0.000
339	A	715	HOH	0	0.015	0.002	42.692	0.001	0.001	0.000	0.000	0.000	0.000
340	A	718	HOH	0	-0.010	-0.007	19.020	0.025	0.025	0.000	0.000	0.000	0.000
341	A	729	HOH	0	0.022	0.011	28.915	0.002	0.002	0.000	0.000	0.000	0.000
342	A	799	HOH	0	-0.027	-0.012	20.318	0.015	0.015	0.000	0.000	0.000	0.000
343	A	829	HOH	0	0.032	0.022	42.308	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #305(A:404:T8J )