FMO DATABASE

FMODB ID: GQ2J1

Calculation Name: 5REL-A-Xray128

Preferred Name:

Target Type:

Ligand Name: 1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}ethan-1-one

ligand 3-letter code: T2G

PDB ID: 5REL

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-06-09

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	346
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4494091.305974
FMO2-HF: Nuclear repulsion	4369110.964149
FMO2-HF: Total energy	-124980.341825
FMO2-MP2: Total energy	-125332.214516

3D Structure

Snapshot

Ligand structure

T2G

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.
-143.5391	-121.9187	31.7465	-13.0153	-40.3516	0.0751

Interactive mode: IFIE and PIEDA for fragment #305(A:404:T2G )

Summations of interaction energy for fragment #305(A:404:T2G )

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.
-143.676	-122.058	31.748	-13.017	-40.351	-0.075

Interaction energy analysis for fragmet #305(A:404:T2G )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.831 / q_NPA : 0.848

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	0.915	35.416	7.907	7.907	0.000	0.000	0.000	0.000
2	A	2	GLY	0	0.060	0.042	32.640	-0.030	-0.030	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.035	0.013	27.375	0.047	0.047	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.954	0.964	25.032	10.167	10.167	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.882	0.955	20.068	12.742	12.742	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.030	0.000	21.843	-0.090	-0.090	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.022	0.023	17.810	-0.175	-0.175	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.009	-0.013	19.432	0.596	0.596	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.022	0.007	19.589	-0.349	-0.349	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.022	-0.022	16.608	-0.065	-0.065	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.030	0.029	18.107	-0.370	-0.370	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.878	0.937	20.216	10.677	10.677	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.046	0.034	14.284	-0.053	-0.053	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.788	-0.876	15.785	-13.531	-13.531	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.048	-0.011	16.822	-0.227	-0.227	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.042	-0.018	16.332	0.524	0.524	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.059	0.014	10.137	-0.532	-0.532	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.009	-0.001	13.048	0.943	0.943	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.030	-0.002	10.445	-1.451	-1.451	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.004	-0.013	9.996	1.335	1.335	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.044	0.016	9.622	-2.438	-2.438	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.062	-0.014	9.846	2.150	2.150	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.007	-0.006	10.151	-1.678	-1.678	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.014	-0.005	8.996	1.522	1.522	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.047	0.000	4.568	-1.255	-1.123	-0.001	-0.004	-0.125	0.000
26	A	26	THR	0	0.004	-0.018	6.535	2.226	2.226	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.071	-0.031	3.859	-3.136	-2.590	0.000	-0.070	-0.477	0.000
28	A	28	ASN	0	-0.055	-0.034	5.644	4.315	4.315	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.024	0.007	8.267	-2.267	-2.267	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.002	-0.002	11.356	0.896	0.896	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.016	-0.014	13.807	0.000	0.000	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.005	0.003	17.389	0.497	0.497	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.768	-0.868	20.090	-12.082	-12.082	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.854	-0.904	22.656	-12.109	-12.109	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.022	0.012	18.473	-0.179	-0.179	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.016	-0.013	14.111	-0.030	-0.030	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.019	-0.015	14.059	-0.518	-0.518	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.011	-0.002	9.448	0.466	0.466	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.036	0.026	5.829	1.626	1.626	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.831	0.893	6.998	28.419	28.419	0.000	0.000	0.000	0.000
41	A	41	HIS	0	0.004	-0.007	2.652	-8.897	-3.590	4.430	-2.697	-7.040	-0.035
42	A	42	VAL	0	-0.012	-0.010	4.607	-3.885	-3.665	-0.001	-0.014	-0.205	0.000
43	A	43	ILE	0	-0.047	-0.035	6.650	2.404	2.404	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.081	-0.028	4.891	4.307	4.307	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.025	0.013	6.397	-1.785	-1.785	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.002	-0.041	4.369	-3.294	-3.133	-0.001	-0.020	-0.141	0.000
47	A	47	GLU	-1	-0.883	-0.942	5.371	-29.629	-29.576	-0.001	-0.002	-0.050	0.000
48	A	48	ASP	-1	-0.799	-0.879	7.186	-26.616	-26.616	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.045	-0.010	2.534	-5.518	-4.530	7.415	-1.558	-6.845	0.003
50	A	50	LEU	0	0.012	0.030	5.524	-0.466	-0.306	-0.001	-0.004	-0.154	0.000
51	A	51	ASN	0	-0.061	-0.038	7.506	1.100	1.100	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.023	0.048	6.085	2.228	2.228	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.011	0.003	9.382	0.125	0.125	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.029	-0.032	4.574	0.022	0.169	-0.001	-0.003	-0.143	0.000
55	A	55	GLU	-1	-0.827	-0.910	11.061	-17.097	-17.097	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.815	-0.913	14.755	-15.519	-15.519	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.040	-0.031	9.651	0.691	0.691	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.028	-0.016	12.997	0.258	0.258	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.016	0.002	14.511	0.779	0.779	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.803	0.910	16.029	16.430	16.430	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.867	0.962	11.325	23.138	23.138	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.000	-0.005	16.671	0.855	0.855	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.053	0.021	18.110	-1.344	-1.344	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.026	0.031	18.796	-0.415	-0.415	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.032	-0.015	15.801	0.322	0.322	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.015	0.013	11.895	-1.139	-1.139	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.002	0.012	14.360	1.305	1.305	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.034	0.015	14.187	-1.222	-1.222	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.053	-0.020	15.023	0.934	0.934	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.069	0.035	15.418	-0.802	-0.802	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.033	0.017	17.216	0.734	0.734	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.019	-0.016	17.875	-0.558	-0.558	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.013	0.005	20.400	0.408	0.408	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.012	-0.002	17.476	-0.371	-0.371	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.002	-0.004	18.631	0.563	0.563	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.905	0.957	20.700	10.579	10.579	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.006	0.010	17.600	0.129	0.129	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.026	-0.027	21.003	0.311	0.311	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.004	0.003	21.686	0.524	0.524	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.882	0.940	16.414	15.683	15.683	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.019	0.004	17.145	0.650	0.650	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.010	0.021	11.939	-1.958	-1.958	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.010	0.019	14.082	1.285	1.285	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.041	-0.020	12.666	-0.748	-0.748	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.001	0.007	7.544	-0.321	-0.321	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.028	0.021	8.524	-3.366	-3.366	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.045	-0.032	10.582	1.582	1.582	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.909	0.954	12.779	15.480	15.480	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.024	-0.033	13.539	0.595	0.595	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.846	0.926	17.585	12.195	12.195	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.017	0.001	19.612	-0.084	-0.084	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.879	-0.939	22.341	-11.073	-11.073	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.033	-0.018	24.378	0.619	0.619	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.033	0.001	23.812	-0.547	-0.547	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.020	-0.023	19.791	0.758	0.758	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.001	0.005	23.192	0.192	0.192	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.864	0.933	21.336	12.338	12.338	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.031	0.022	22.012	-0.539	-0.539	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.048	-0.005	20.824	0.487	0.487	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.898	0.917	23.915	9.283	9.283	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.058	-0.054	20.817	-0.424	-0.424	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.873	0.926	21.928	11.303	11.303	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.008	0.006	18.014	-0.547	-0.547	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.000	-0.007	19.227	0.570	0.570	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.842	0.901	14.337	17.033	17.033	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.049	-0.023	16.306	0.856	0.856	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.058	0.020	19.625	-0.616	-0.616	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.015	0.006	19.612	-0.268	-0.268	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.018	-0.002	20.214	0.714	0.714	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.034	-0.016	20.573	0.679	0.679	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.033	-0.041	18.808	-0.754	-0.754	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.013	-0.004	12.010	0.151	0.151	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.010	0.010	15.823	0.082	0.082	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.017	0.014	9.085	-0.481	-0.481	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.004	0.013	11.558	0.918	0.918	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.054	0.043	8.032	-1.307	-1.307	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.043	0.001	7.489	2.132	2.132	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.066	0.037	5.524	-2.573	-2.573	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.008	-0.009	7.680	0.758	0.758	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.048	0.018	9.489	1.059	1.059	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.050	-0.014	11.306	1.268	1.268	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.010	-0.019	11.491	-0.847	-0.847	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.078	-0.036	10.382	0.264	0.264	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.027	0.001	12.227	0.795	0.795	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.021	-0.009	12.614	-0.856	-0.856	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.002	-0.004	8.497	0.472	0.472	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.010	0.012	14.791	-0.748	-0.748	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.028	0.002	12.871	-0.623	-0.623	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.040	0.018	15.538	0.846	0.846	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.024	0.023	13.487	-1.264	-1.264	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.718	0.815	15.415	16.122	16.122	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.041	0.008	17.721	-0.440	-0.440	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.049	0.012	15.922	-0.479	-0.479	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.008	-0.027	14.312	-0.981	-0.981	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.031	-0.019	11.407	-1.612	-1.612	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.019	-0.016	9.350	1.640	1.640	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.889	0.935	10.925	14.239	14.239	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.019	0.008	9.371	1.315	1.315	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.049	-0.031	9.121	0.163	0.163	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.001	-0.012	3.834	0.335	0.521	0.002	-0.060	-0.128	0.000
141	A	141	LEU	0	0.070	0.053	5.508	-1.662	-1.662	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.038	0.008	2.444	-15.209	-12.084	1.817	-1.835	-3.106	-0.010
143	A	143	GLY	0	0.050	0.024	1.987	-1.359	-3.086	6.574	-2.106	-2.741	0.024
144	A	144	SER	0	-0.010	-0.020	2.588	-5.876	-2.998	1.261	-1.517	-2.623	-0.014
146	A	146	GLY	0	0.036	0.008	2.944	7.252	5.294	0.300	2.448	-0.790	0.000
147	A	147	SER	0	-0.042	-0.023	5.477	3.918	3.918	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.014	-0.018	7.308	-1.875	-1.875	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.028	-0.026	10.380	0.592	0.592	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.026	-0.038	12.862	0.249	0.249	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.001	-0.013	16.529	0.473	0.473	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.037	-0.013	20.141	-0.188	-0.188	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.852	-0.919	22.861	-10.429	-10.429	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.069	0.037	26.519	0.119	0.119	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.863	-0.921	26.867	-9.784	-9.784	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.020	0.004	24.348	-0.158	-0.158	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.000	0.007	18.451	-0.027	-0.027	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.003	0.008	20.651	0.076	0.076	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.071	0.026	14.964	-0.303	-0.303	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.008	0.024	15.161	0.441	0.441	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.031	0.012	7.141	0.028	0.028	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.036	0.048	8.154	0.351	0.351	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.016	0.012	2.668	-2.048	-0.899	0.779	-0.723	-1.206	-0.005
164	A	164	HIS	0	-0.003	-0.012	4.394	-6.775	-6.381	-0.001	-0.062	-0.331	0.000
165	A	165	MET	0	-0.033	-0.021	2.430	-26.421	-22.087	4.601	-2.698	-6.238	-0.016
166	A	166	GLU	-1	-0.887	-0.923	3.877	-31.018	-30.311	0.002	-0.087	-0.621	0.000
167	A	167	LEU	0	-0.019	-0.004	3.995	-3.258	-2.969	0.000	-0.055	-0.235	0.000
168	A	168	PRO	0	0.009	-0.009	5.682	0.873	0.873	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.027	-0.015	7.514	0.802	0.802	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.018	0.019	8.847	1.787	1.787	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.030	0.001	9.919	1.139	1.139	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.047	-0.034	5.585	-1.903	-1.903	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.049	0.020	7.028	3.491	3.491	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.026	-0.005	6.936	-5.647	-5.647	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.033	-0.002	8.538	1.312	1.312	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.734	-0.848	11.080	-18.432	-18.432	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.023	-0.026	13.344	-1.479	-1.479	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.898	-0.930	15.442	-14.346	-14.346	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.001	0.001	11.863	0.024	0.024	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.023	-0.017	11.198	-0.646	-0.646	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.022	0.001	4.669	-0.648	-0.565	-0.001	-0.002	-0.080	0.000
182	A	182	TYR	0	-0.045	-0.016	10.690	2.743	2.743	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.051	0.016	11.601	-1.487	-1.487	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.033	-0.017	12.068	-0.126	-0.126	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.017	0.003	7.233	-0.360	-0.360	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.041	0.016	6.253	1.357	1.357	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.697	-0.796	2.540	-38.520	-37.840	0.368	-0.299	-0.749	-0.002
188	A	188	ARG	1	0.881	0.931	3.242	25.401	26.247	0.199	-0.065	-0.981	-0.002
189	A	189	GLN	0	0.004	-0.005	2.228	-14.185	-10.681	3.957	-2.595	-4.865	-0.018
190	A	190	THR	0	-0.003	-0.013	3.107	5.849	5.155	0.052	1.015	-0.374	0.000
191	A	191	ALA	0	-0.004	0.000	5.629	-1.757	-1.757	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.004	0.001	4.362	3.302	3.410	-0.001	-0.004	-0.103	0.000
193	A	193	ALA	0	0.006	0.008	8.701	-1.076	-1.076	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.025	0.011	11.640	0.123	0.123	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.021	0.009	13.299	0.780	0.780	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.019	-0.003	16.890	-0.587	-0.587	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.827	-0.890	18.147	-15.848	-15.848	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.027	-0.037	19.885	0.194	0.194	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.009	-0.005	22.394	-0.470	-0.470	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.022	-0.003	20.579	0.355	0.355	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.003	-0.033	25.115	0.129	0.129	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.027	0.011	27.592	0.267	0.267	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.004	-0.010	23.196	0.596	0.596	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.006	0.025	27.152	0.184	0.184	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.001	-0.002	28.847	0.258	0.258	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.029	0.025	29.065	0.276	0.276	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.033	-0.021	28.019	0.259	0.259	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.002	0.000	30.134	0.205	0.205	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.005	-0.030	33.523	0.181	0.181	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.029	0.014	31.124	0.229	0.229	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.011	0.002	33.096	0.168	0.168	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.005	0.015	34.523	0.225	0.225	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.009	-0.002	35.205	0.249	0.249	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.092	-0.062	33.629	0.228	0.228	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.034	-0.011	36.710	0.035	0.035	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.839	-0.905	34.975	-8.091	-8.091	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.862	0.899	37.898	7.051	7.051	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.030	-0.017	35.764	0.174	0.174	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.015	0.007	36.374	0.100	0.100	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.016	0.003	39.729	-0.032	-0.032	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.019	0.016	41.922	0.216	0.216	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.934	0.957	44.472	6.059	6.059	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.037	-0.004	44.057	0.182	0.182	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.069	0.004	44.095	-0.112	-0.112	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.054	-0.051	40.135	-0.047	-0.047	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.036	0.022	42.681	0.045	0.045	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.076	0.038	37.127	-0.100	-0.100	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.005	0.006	38.470	-0.078	-0.078	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.806	-0.870	39.243	-7.491	-7.491	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.041	0.016	33.424	-0.119	-0.119	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.012	-0.007	34.774	-0.361	-0.361	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.028	0.007	34.590	-0.235	-0.235	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.019	-0.013	35.555	-0.131	-0.131	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.015	0.000	31.817	-0.195	-0.195	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.021	0.011	30.720	-0.441	-0.441	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.872	0.957	30.466	8.406	8.406	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.010	-0.015	30.650	0.049	0.049	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.058	-0.019	25.422	-0.421	-0.421	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.037	0.009	26.406	-0.369	-0.369	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.854	-0.894	24.832	-11.968	-11.968	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.024	-0.005	27.951	0.370	0.370	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.015	-0.002	30.882	-0.202	-0.202	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.041	-0.001	32.131	0.294	0.294	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.004	-0.030	34.789	0.046	0.046	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.850	-0.916	33.271	-8.909	-8.909	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.013	0.001	28.880	0.182	0.182	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.007	-0.004	33.159	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.841	-0.902	36.652	-7.803	-7.803	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.052	-0.024	30.534	0.073	0.073	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.037	-0.017	32.152	-0.040	-0.040	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.050	0.043	35.203	0.158	0.158	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.027	-0.028	36.071	0.181	0.181	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.021	0.020	32.379	0.101	0.101	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.038	-0.017	37.097	0.191	0.191	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.030	-0.019	40.046	0.177	0.177	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.038	-0.015	37.447	0.026	0.026	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.064	-0.057	38.672	0.123	0.123	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.015	0.023	41.710	0.128	0.128	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.031	0.002	40.647	0.106	0.106	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.071	0.050	41.291	-0.204	-0.204	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.049	0.018	36.913	-0.074	-0.074	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.008	-0.007	39.006	-0.155	-0.155	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.750	-0.844	41.152	-6.840	-6.840	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.034	0.009	36.279	-0.030	-0.030	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.060	-0.039	36.822	-0.215	-0.215	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.013	0.020	37.896	-0.128	-0.128	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.011	-0.002	38.500	0.060	0.060	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.018	-0.007	31.872	-0.068	-0.068	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.866	0.934	35.645	7.273	7.273	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.887	-0.956	37.657	-7.405	-7.405	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.017	-0.003	34.310	-0.017	-0.017	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.059	-0.021	31.275	-0.136	-0.136	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.070	-0.032	34.701	0.046	0.046	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.072	-0.039	37.990	0.170	0.170	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.016	0.018	34.721	0.030	0.030	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.032	-0.020	31.406	0.262	0.262	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.023	-0.002	35.662	0.244	0.244	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.028	0.017	35.586	0.172	0.172	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.869	0.955	36.466	7.637	7.637	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.010	-0.006	32.182	-0.204	-0.204	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.034	-0.008	32.121	0.299	0.299	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.003	0.008	30.195	-0.319	-0.319	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.025	-0.003	29.431	-0.305	-0.305	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.019	-0.022	26.092	-0.219	-0.219	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.023	0.003	28.434	0.361	0.361	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.046	-0.015	23.773	0.089	0.089	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.017	-0.004	28.166	0.109	0.109	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.767	-0.842	23.495	-12.344	-12.344	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.727	-0.818	22.026	-12.830	-12.830	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.785	-0.880	17.601	-15.997	-15.997	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.057	-0.025	21.791	-0.176	-0.176	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.038	0.024	23.395	0.387	0.387	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.043	0.002	26.021	0.198	0.198	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.017	0.008	27.093	0.214	0.214	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.737	-0.813	23.534	-11.764	-11.764	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.010	-0.004	26.696	0.135	0.135	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.046	0.028	29.714	0.232	0.232	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.913	0.954	24.259	11.179	11.179	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.010	-0.022	25.981	0.388	0.388	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.083	-0.043	29.629	0.199	0.199	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.039	-0.021	32.923	0.196	0.196	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.046	-0.009	31.747	0.188	0.188	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.084	-0.045	29.784	0.077	0.077	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.915	-0.949	28.830	-9.634	-9.634	0.000	0.000	0.000	0.000
306	A	503	HOH	0	-0.009	-0.026	21.830	-0.023	-0.023	0.000	0.000	0.000	0.000
307	A	520	HOH	0	0.011	-0.009	18.510	0.381	0.381	0.000	0.000	0.000	0.000
308	A	521	HOH	0	0.003	-0.012	22.886	-0.214	-0.214	0.000	0.000	0.000	0.000
309	A	528	HOH	0	-0.057	-0.050	20.926	0.117	0.117	0.000	0.000	0.000	0.000
310	A	535	HOH	0	-0.026	-0.022	48.462	0.007	0.007	0.000	0.000	0.000	0.000
311	A	541	HOH	0	-0.003	-0.021	10.208	-0.386	-0.386	0.000	0.000	0.000	0.000
312	A	543	HOH	0	-0.018	-0.018	45.654	-0.043	-0.043	0.000	0.000	0.000	0.000
313	A	557	HOH	0	0.020	0.009	19.012	-0.264	-0.264	0.000	0.000	0.000	0.000
314	A	558	HOH	0	-0.013	-0.009	10.883	0.325	0.325	0.000	0.000	0.000	0.000
315	A	574	HOH	0	-0.054	-0.041	16.741	0.117	0.117	0.000	0.000	0.000	0.000
316	A	586	HOH	0	-0.012	-0.022	21.868	-0.021	-0.021	0.000	0.000	0.000	0.000
317	A	589	HOH	0	-0.044	-0.034	45.271	0.033	0.033	0.000	0.000	0.000	0.000
318	A	597	HOH	0	-0.016	-0.012	12.763	-0.139	-0.139	0.000	0.000	0.000	0.000
319	A	598	HOH	0	-0.018	-0.013	25.653	0.190	0.190	0.000	0.000	0.000	0.000
320	A	603	HOH	0	-0.036	-0.038	15.219	-0.459	-0.459	0.000	0.000	0.000	0.000
321	A	610	HOH	0	-0.006	-0.001	21.371	-0.229	-0.229	0.000	0.000	0.000	0.000
322	A	612	HOH	0	-0.022	-0.029	17.204	-0.310	-0.310	0.000	0.000	0.000	0.000
323	A	615	HOH	0	0.002	0.001	21.176	0.209	0.209	0.000	0.000	0.000	0.000
324	A	617	HOH	0	-0.025	-0.018	19.983	0.313	0.313	0.000	0.000	0.000	0.000
325	A	619	HOH	0	-0.006	-0.009	22.186	0.202	0.202	0.000	0.000	0.000	0.000
326	A	621	HOH	0	-0.026	-0.027	38.970	0.072	0.072	0.000	0.000	0.000	0.000
327	A	631	HOH	0	-0.011	-0.020	10.697	-0.983	-0.983	0.000	0.000	0.000	0.000
328	A	633	HOH	0	0.003	-0.008	18.950	0.066	0.066	0.000	0.000	0.000	0.000
329	A	638	HOH	0	-0.019	-0.039	25.973	-0.148	-0.148	0.000	0.000	0.000	0.000
330	A	639	HOH	0	-0.015	-0.010	20.371	0.127	0.127	0.000	0.000	0.000	0.000
331	A	642	HOH	0	-0.011	-0.011	45.523	-0.004	-0.004	0.000	0.000	0.000	0.000
332	A	643	HOH	0	-0.002	0.006	13.405	-0.482	-0.482	0.000	0.000	0.000	0.000
333	A	647	HOH	0	-0.062	-0.037	20.220	0.195	0.195	0.000	0.000	0.000	0.000
334	A	649	HOH	0	-0.018	-0.017	8.704	0.707	0.707	0.000	0.000	0.000	0.000
335	A	650	HOH	0	-0.028	-0.024	5.276	-0.441	-0.441	0.000	0.000	0.000	0.000
336	A	653	HOH	0	0.002	-0.004	27.181	-0.027	-0.027	0.000	0.000	0.000	0.000
337	A	673	HOH	0	0.033	0.018	42.343	-0.046	-0.046	0.000	0.000	0.000	0.000
338	A	676	HOH	0	0.009	-0.002	10.711	0.198	0.198	0.000	0.000	0.000	0.000
339	A	693	HOH	0	0.000	0.005	24.349	-0.149	-0.149	0.000	0.000	0.000	0.000
340	A	695	HOH	0	-0.009	0.000	25.238	0.089	0.089	0.000	0.000	0.000	0.000
341	A	697	HOH	0	-0.012	-0.008	24.349	0.109	0.109	0.000	0.000	0.000	0.000
342	A	698	HOH	0	-0.029	-0.026	37.828	0.053	0.053	0.000	0.000	0.000	0.000
343	A	705	HOH	0	0.011	-0.004	29.340	-0.062	-0.062	0.000	0.000	0.000	0.000
344	A	715	HOH	0	-0.002	-0.037	6.920	0.579	0.579	0.000	0.000	0.000	0.000
345	A	718	HOH	0	0.000	-0.014	42.361	-0.045	-0.045	0.000	0.000	0.000	0.000
346	A	791	HOH	0	-0.018	-0.019	23.245	0.242	0.242	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #305(A:404:T2G )