FMO DATABASE

FMODB ID: GQ2G1

Calculation Name: 5REP-A-Xray143

Preferred Name:

Target Type:

Ligand Name: 1-{4-[(2,6-difluorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one

ligand 3-letter code: T3G

PDB ID: 5REP

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	349
LigandCharge	None
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4530953.628976
FMO2-HF: Nuclear repulsion	4405079.093553
FMO2-HF: Total energy	-125874.535424
FMO2-MP2: Total energy	-126227.730734

3D Structure

Snapshot

Ligand structure

T3G

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.
-43.5567	-27.0648	21.1992	-11.5177	-26.1734	-0.0002

Interactive mode: IFIE and PIEDA for fragment #305(A:404:T3G )

Summations of interaction energy for fragment #305(A:404:T3G )

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.
-43.788	-27.293	21.199	-11.516	-26.172	0

Interaction energy analysis for fragmet #305(A:404:T3G )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.073 / q_NPA : -0.110

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	0.910	37.892	0.016	0.016	0.000	0.000	0.000	0.000
2	A	2	GLY	0	0.058	0.044	35.058	0.008	0.008	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.029	0.006	30.048	0.005	0.005	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.951	0.965	27.236	0.020	0.020	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.887	0.956	22.644	0.149	0.149	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.024	0.003	24.338	0.018	0.018	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.021	0.023	19.974	-0.020	-0.020	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.009	-0.010	21.497	-0.001	-0.001	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.016	0.001	21.562	0.030	0.030	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.012	-0.029	17.995	-0.021	-0.021	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.030	0.035	19.381	0.030	0.030	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.924	0.963	21.016	-0.108	-0.108	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.044	0.029	15.374	0.000	0.000	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.824	-0.901	16.353	0.470	0.470	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.044	-0.007	17.114	0.061	0.061	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.052	-0.016	16.817	-0.042	-0.042	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.042	0.027	10.654	-0.069	-0.069	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.010	-0.004	12.052	-0.030	-0.030	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.014	0.012	8.290	0.286	0.286	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.002	-0.016	7.784	-0.215	-0.215	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.037	0.014	6.543	0.213	0.213	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.062	-0.018	7.109	-0.537	-0.537	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.002	0.004	7.487	0.687	0.687	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.008	-0.009	5.049	-1.440	-1.471	-0.001	-0.007	0.040	0.000
25	A	25	THR	0	-0.022	0.014	2.640	1.227	4.411	1.598	-1.117	-3.665	0.007
26	A	26	THR	0	-0.012	-0.020	3.442	-3.643	-2.956	0.009	-0.114	-0.583	0.000
27	A	27	LEU	0	-0.052	-0.028	2.568	-6.432	-2.826	1.879	-1.779	-3.706	-0.017
28	A	28	ASN	0	-0.050	-0.029	4.107	-1.542	-1.277	0.004	-0.042	-0.226	0.000
29	A	29	GLY	0	0.015	0.005	7.483	-0.438	-0.438	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.013	0.003	10.716	0.121	0.121	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.023	-0.015	13.905	-0.052	-0.052	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.006	0.005	16.994	0.004	0.004	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.775	-0.873	20.247	0.110	0.110	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.881	-0.923	21.685	0.214	0.214	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.024	0.018	17.580	0.005	0.005	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.003	-0.010	12.604	0.025	0.025	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.028	-0.027	13.699	-0.069	-0.069	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.023	0.006	8.368	0.261	0.261	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.047	0.033	5.218	0.087	0.087	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.830	0.893	7.503	1.288	1.288	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.025	-0.019	2.440	-6.041	-4.411	4.503	-2.483	-3.650	-0.020
42	A	42	VAL	0	-0.002	0.000	4.402	-0.071	0.197	-0.001	-0.019	-0.247	0.000
43	A	43	ILE	0	-0.045	-0.034	5.379	1.254	1.303	-0.001	-0.001	-0.047	0.000
44	A	44	CYS	0	-0.085	-0.033	5.780	0.142	0.142	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.044	0.013	5.356	1.259	1.494	-0.001	-0.004	-0.229	0.000
46	A	46	SER	0	-0.037	-0.038	3.341	-2.743	-1.606	0.038	-0.296	-0.879	0.002
47	A	47	GLU	-1	-0.852	-0.933	5.006	1.662	1.718	-0.001	-0.004	-0.051	0.000
48	A	48	ASP	-1	-0.795	-0.884	8.379	0.777	0.777	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.029	-0.005	4.475	-0.779	-0.549	-0.001	-0.011	-0.218	0.000
50	A	50	LEU	0	0.004	0.027	7.897	-0.536	-0.536	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.083	-0.055	11.116	-0.211	-0.211	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.014	0.047	9.645	0.169	0.169	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.013	0.003	12.321	-0.149	-0.149	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.033	-0.027	8.399	0.145	0.145	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.818	-0.903	13.573	-0.021	-0.021	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.829	-0.921	17.015	0.164	0.164	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.040	-0.029	10.689	0.066	0.066	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.034	-0.019	13.098	0.158	0.158	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.016	0.009	14.978	0.068	0.068	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.802	0.904	15.649	-0.299	-0.299	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.860	0.958	10.465	-1.277	-1.277	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.004	-0.008	15.833	-0.133	-0.133	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.011	-0.003	16.524	0.048	0.048	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.068	0.053	16.601	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.011	0.001	13.839	-0.022	-0.022	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.021	0.013	10.706	0.192	0.192	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.021	-0.013	11.487	-0.147	-0.147	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.024	0.013	11.124	0.105	0.105	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.027	-0.011	12.841	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.065	0.034	13.603	0.071	0.071	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.020	0.012	15.921	-0.064	-0.064	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.018	-0.013	16.070	0.128	0.128	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.021	-0.001	18.369	-0.030	-0.030	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.019	-0.004	14.225	0.052	0.052	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.000	0.000	16.793	-0.072	-0.072	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.894	0.942	17.854	-0.340	-0.340	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.022	0.020	15.301	-0.047	-0.047	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.057	-0.039	18.767	0.008	0.008	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.012	-0.007	19.963	-0.034	-0.034	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.876	0.943	15.760	-0.262	-0.262	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.011	0.008	17.018	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.018	0.030	14.280	-0.066	-0.066	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.001	0.014	15.493	0.089	0.089	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.051	-0.030	15.046	-0.070	-0.070	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.041	-0.022	10.120	0.102	0.102	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.015	0.015	10.004	-0.333	-0.333	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.036	-0.025	10.106	0.129	0.129	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.911	0.959	13.129	0.119	0.119	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.013	-0.026	11.743	0.029	0.029	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.857	0.941	16.179	-0.182	-0.182	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.011	-0.005	17.382	0.044	0.044	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.872	-0.939	20.248	0.336	0.336	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.042	-0.016	22.349	-0.023	-0.023	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.045	0.007	22.185	0.013	0.013	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.011	-0.004	19.736	0.021	0.021	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.018	0.006	22.382	-0.028	-0.028	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.878	0.936	20.800	-0.437	-0.437	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.022	0.017	22.406	0.006	0.006	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.048	-0.002	21.693	-0.017	-0.017	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.897	0.913	24.568	-0.077	-0.077	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.058	-0.052	21.768	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.919	0.960	23.321	0.010	0.010	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.009	0.011	18.686	0.007	0.007	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.004	-0.009	20.276	0.003	0.003	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.823	0.889	16.690	0.509	0.509	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.049	-0.020	18.030	0.033	0.033	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.054	0.018	21.087	-0.055	-0.055	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.022	0.007	21.405	0.002	0.002	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.005	-0.013	22.091	0.031	0.031	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.032	-0.011	22.298	0.030	0.030	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.005	-0.027	20.997	-0.032	-0.032	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.005	0.002	14.243	0.008	0.008	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.031	0.023	18.175	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.014	0.013	11.507	-0.022	-0.022	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.007	0.010	13.480	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.065	0.052	9.740	0.132	0.132	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.049	-0.009	8.635	-0.448	-0.448	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.075	0.040	5.845	1.033	1.033	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.012	-0.012	6.389	-0.573	-0.573	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.042	0.013	8.096	-0.352	-0.352	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.055	-0.012	10.360	-0.328	-0.328	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.013	-0.017	11.504	0.230	0.230	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.084	-0.035	11.346	-0.042	-0.042	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.027	0.003	13.499	-0.155	-0.155	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.024	-0.012	14.250	0.088	0.088	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.007	-0.008	10.833	-0.132	-0.132	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.005	0.001	17.222	0.041	0.041	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.029	0.002	15.468	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.036	0.017	18.096	0.034	0.034	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.019	0.031	15.078	-0.078	-0.078	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.723	0.819	17.434	0.443	0.443	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.028	0.008	19.673	-0.027	-0.027	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.033	0.021	18.204	-0.018	-0.018	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.007	-0.020	17.001	-0.073	-0.073	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.022	-0.015	13.884	-0.104	-0.104	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.014	-0.008	11.508	0.130	0.130	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.880	0.935	13.081	0.316	0.316	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.015	0.004	11.534	0.106	0.106	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.053	-0.034	11.567	-0.080	-0.080	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.002	-0.007	6.190	0.200	0.200	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.061	0.047	6.634	-0.763	-0.763	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.025	0.001	2.785	-5.406	0.229	2.920	-2.586	-5.969	-0.004
143	A	143	GLY	0	0.043	0.018	1.924	-8.663	-10.612	9.720	-3.626	-4.145	0.032
144	A	144	SER	0	-0.025	-0.019	3.021	-1.594	-2.569	0.475	1.804	-1.303	0.002
146	A	146	GLY	0	0.069	0.009	3.727	-0.645	1.073	0.022	-0.889	-0.851	0.000
147	A	147	SER	0	-0.037	-0.020	6.714	-0.244	-0.244	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.033	-0.026	8.722	-0.505	-0.505	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.018	-0.023	12.119	0.084	0.084	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.038	-0.045	14.986	-0.035	-0.035	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.035	0.009	18.493	0.005	0.005	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.045	-0.018	22.195	0.016	0.016	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.916	-0.958	24.710	-0.019	-0.019	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.076	0.039	28.344	0.007	0.007	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.889	-0.938	28.272	0.084	0.084	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.024	0.000	25.832	0.014	0.014	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.007	0.001	19.868	-0.012	-0.012	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.020	0.001	22.311	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.061	0.024	16.420	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.009	0.010	17.016	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.042	0.005	9.087	-0.106	-0.106	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.029	0.052	8.481	0.156	0.156	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.040	0.023	4.978	-0.772	-0.772	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.031	-0.022	4.484	-0.747	-0.683	-0.001	-0.015	-0.047	0.000
165	A	165	MET	0	-0.007	0.003	3.487	-4.168	-3.482	0.038	-0.327	-0.396	-0.002
166	A	166	GLU	-1	-0.857	-0.911	5.495	-1.161	-1.161	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.034	-0.013	7.006	-0.216	-0.216	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.002	-0.010	10.400	0.025	0.025	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.025	-0.015	12.321	0.008	0.008	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.013	0.014	10.746	0.150	0.150	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.031	0.001	11.751	0.182	0.182	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.039	-0.033	7.488	-0.110	-0.110	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.050	0.019	8.584	0.275	0.275	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.022	-0.005	8.161	-0.640	-0.640	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.039	-0.007	9.820	0.089	0.089	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.738	-0.846	12.274	-0.408	-0.408	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.036	-0.032	13.713	-0.096	-0.096	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.904	-0.934	15.573	-0.165	-0.165	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.005	0.007	12.924	0.003	0.003	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.022	-0.020	13.485	-0.083	-0.083	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.026	0.005	8.087	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.051	-0.012	13.710	0.189	0.189	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.044	0.010	14.767	-0.124	-0.124	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.053	-0.025	16.875	0.003	0.003	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.021	0.003	11.720	-0.019	-0.019	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.025	0.013	12.024	0.117	0.117	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.682	-0.799	7.323	-1.921	-1.921	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.887	0.937	8.666	0.958	0.958	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.001	0.001	6.137	-0.521	-0.521	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.020	-0.021	9.716	0.369	0.369	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.002	-0.003	12.825	-0.181	-0.181	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.009	0.007	10.812	0.220	0.220	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.022	0.020	14.361	-0.095	-0.095	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.035	0.024	15.912	0.016	0.016	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.014	0.012	17.569	0.042	0.042	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.000	-0.017	20.710	-0.035	-0.035	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.813	-0.882	20.205	-0.477	-0.477	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.026	-0.036	22.131	0.010	0.010	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.020	-0.015	24.355	-0.011	-0.011	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.028	-0.003	22.606	0.011	0.011	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.011	-0.031	27.113	0.016	0.016	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.022	0.008	29.656	0.013	0.013	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.004	-0.015	25.368	0.026	0.026	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.017	0.029	29.221	0.015	0.015	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.002	-0.003	30.994	0.013	0.013	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.027	0.023	31.235	0.012	0.012	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.035	-0.023	30.320	0.008	0.008	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.001	-0.003	32.435	0.008	0.008	0.000	0.000	0.000	0.000
209	A	209	TYR	0	0.001	-0.029	35.784	0.006	0.006	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.019	0.011	33.702	0.009	0.009	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.015	0.008	35.643	0.009	0.009	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.010	0.017	37.020	0.008	0.008	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.010	-0.003	37.917	0.007	0.007	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.089	-0.057	36.236	0.014	0.014	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.034	-0.011	39.289	0.002	0.002	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.834	-0.910	37.496	-0.086	-0.086	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.858	0.903	40.228	0.054	0.054	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.026	-0.011	38.017	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.003	-0.001	38.641	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.016	0.001	41.970	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.013	0.015	44.084	0.006	0.006	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.914	0.947	46.483	0.077	0.077	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.039	-0.011	46.098	0.004	0.004	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.056	-0.006	46.067	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.043	-0.045	42.114	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.032	0.020	44.589	0.003	0.003	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.093	0.049	38.856	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.015	0.005	40.480	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.810	-0.873	41.640	-0.137	-0.137	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.046	0.016	35.339	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.017	-0.011	36.716	-0.014	-0.014	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.034	0.001	37.092	-0.012	-0.012	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.010	-0.007	37.704	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.017	0.004	33.912	-0.009	-0.009	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.030	0.011	33.376	-0.020	-0.020	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.853	0.949	33.364	0.184	0.184	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.057	-0.059	32.981	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.040	-0.009	28.013	-0.014	-0.014	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.026	0.008	28.413	-0.010	-0.010	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.862	-0.892	27.117	-0.310	-0.310	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.006	0.007	29.990	0.019	0.019	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.020	-0.004	32.609	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.043	0.004	34.176	0.007	0.007	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.035	-0.010	36.587	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.849	-0.913	34.836	-0.137	-0.137	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.002	0.005	30.659	0.010	0.010	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.020	-0.009	35.015	0.005	0.005	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.835	-0.910	38.366	-0.095	-0.095	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.063	-0.030	32.266	0.008	0.008	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.026	-0.011	34.252	0.006	0.006	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.028	0.027	37.278	0.005	0.005	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.017	-0.021	38.208	0.005	0.005	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.022	0.019	34.821	0.005	0.005	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.055	-0.031	39.525	0.003	0.003	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.024	-0.017	42.285	0.003	0.003	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.036	-0.009	39.951	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.049	-0.052	41.120	0.002	0.002	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.000	0.016	44.148	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.010	0.009	42.960	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.073	0.063	43.426	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.061	0.023	38.959	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.011	-0.012	41.020	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.786	-0.870	43.065	-0.092	-0.092	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.016	0.015	38.461	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.064	-0.036	38.815	-0.009	-0.009	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.022	0.024	39.884	-0.008	-0.008	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.012	-0.006	40.772	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.018	-0.005	33.945	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.858	0.929	37.675	0.123	0.123	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.837	-0.904	39.655	-0.132	-0.132	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.012	0.006	36.494	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.043	-0.002	33.250	-0.007	-0.007	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.035	-0.011	36.676	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.061	-0.033	39.954	0.000	0.000	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.019	0.017	36.848	0.000	0.000	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.030	-0.017	33.639	0.010	0.010	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.042	-0.017	37.696	0.014	0.014	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.031	0.017	37.583	0.007	0.007	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.870	0.959	38.502	0.123	0.123	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.011	-0.004	34.239	-0.009	-0.009	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.023	0.001	34.395	0.009	0.009	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.006	0.006	32.763	-0.005	-0.005	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.017	0.002	31.959	0.000	0.000	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.013	-0.012	28.310	-0.009	-0.009	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.026	0.005	30.654	0.008	0.008	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.049	-0.015	25.862	-0.010	-0.010	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.003	-0.015	30.312	0.014	0.014	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.757	-0.822	25.750	-0.195	-0.195	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.718	-0.810	24.222	-0.277	-0.277	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.778	-0.870	19.835	-0.316	-0.316	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.055	-0.018	23.994	0.026	0.026	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.030	0.017	25.568	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.050	0.003	28.251	0.015	0.015	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.011	0.009	29.324	0.011	0.011	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.724	-0.776	25.958	-0.085	-0.085	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.003	0.006	29.150	0.014	0.014	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.068	0.033	32.240	0.009	0.009	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.902	0.965	26.694	0.046	0.046	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.006	-0.016	28.503	0.010	0.010	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.087	-0.046	32.036	0.004	0.004	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.092	-0.062	35.314	0.004	0.004	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.032	-0.006	33.850	0.005	0.005	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.062	-0.036	31.997	0.006	0.006	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.922	-0.954	30.416	0.056	0.056	0.000	0.000	0.000	0.000
306	A	502	HOH	0	-0.011	-0.034	24.122	0.006	0.006	0.000	0.000	0.000	0.000
307	A	514	HOH	0	0.022	-0.006	20.877	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	516	HOH	0	-0.059	-0.049	18.256	0.019	0.019	0.000	0.000	0.000	0.000
309	A	520	HOH	0	-0.008	-0.018	26.321	0.004	0.004	0.000	0.000	0.000	0.000
310	A	523	HOH	0	-0.008	-0.030	11.591	-0.041	-0.041	0.000	0.000	0.000	0.000
311	A	534	HOH	0	-0.056	-0.051	21.670	0.004	0.004	0.000	0.000	0.000	0.000
312	A	543	HOH	0	-0.048	-0.036	47.098	0.001	0.001	0.000	0.000	0.000	0.000
313	A	544	HOH	0	-0.030	-0.022	23.308	-0.008	-0.008	0.000	0.000	0.000	0.000
314	A	553	HOH	0	-0.017	-0.022	16.009	0.048	0.048	0.000	0.000	0.000	0.000
315	A	557	HOH	0	-0.027	-0.023	23.385	0.010	0.010	0.000	0.000	0.000	0.000
316	A	559	HOH	0	-0.068	-0.065	43.593	0.001	0.001	0.000	0.000	0.000	0.000
317	A	561	HOH	0	-0.042	-0.050	17.352	-0.021	-0.021	0.000	0.000	0.000	0.000
318	A	564	HOH	0	-0.007	-0.017	18.181	0.019	0.019	0.000	0.000	0.000	0.000
319	A	570	HOH	0	-0.014	-0.004	37.721	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	578	HOH	0	-0.019	-0.033	24.476	0.011	0.011	0.000	0.000	0.000	0.000
321	A	587	HOH	0	-0.010	-0.010	10.589	0.044	0.044	0.000	0.000	0.000	0.000
322	A	592	HOH	0	0.023	0.003	18.261	0.000	0.000	0.000	0.000	0.000	0.000
323	A	594	HOH	0	0.000	-0.012	20.805	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	598	HOH	0	-0.010	-0.005	21.311	-0.012	-0.012	0.000	0.000	0.000	0.000
325	A	602	HOH	0	-0.022	-0.015	27.617	0.008	0.008	0.000	0.000	0.000	0.000
326	A	604	HOH	0	-0.016	-0.026	12.950	-0.072	-0.072	0.000	0.000	0.000	0.000
327	A	609	HOH	0	0.004	-0.004	16.082	-0.029	-0.029	0.000	0.000	0.000	0.000
328	A	611	HOH	0	-0.002	-0.002	16.927	-0.038	-0.038	0.000	0.000	0.000	0.000
329	A	615	HOH	0	-0.026	-0.048	28.240	0.000	0.000	0.000	0.000	0.000	0.000
330	A	623	HOH	0	-0.002	-0.008	24.719	0.000	0.000	0.000	0.000	0.000	0.000
331	A	626	HOH	0	-0.032	-0.042	7.097	-0.241	-0.241	0.000	0.000	0.000	0.000
332	A	629	HOH	0	-0.023	-0.021	19.867	0.007	0.007	0.000	0.000	0.000	0.000
333	A	633	HOH	0	-0.008	-0.016	27.767	0.001	0.001	0.000	0.000	0.000	0.000
334	A	636	HOH	0	-0.025	-0.025	42.786	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	638	HOH	0	-0.013	-0.010	22.624	-0.006	-0.006	0.000	0.000	0.000	0.000
336	A	640	HOH	0	-0.017	-0.016	47.392	0.000	0.000	0.000	0.000	0.000	0.000
337	A	646	HOH	0	-0.015	-0.017	17.930	0.004	0.004	0.000	0.000	0.000	0.000
338	A	653	HOH	0	-0.030	-0.026	25.549	-0.004	-0.004	0.000	0.000	0.000	0.000
339	A	654	HOH	0	-0.003	-0.008	29.608	0.002	0.002	0.000	0.000	0.000	0.000
340	A	661	HOH	0	0.004	-0.002	13.931	0.010	0.010	0.000	0.000	0.000	0.000
341	A	673	HOH	0	0.014	-0.007	13.992	0.044	0.044	0.000	0.000	0.000	0.000
342	A	675	HOH	0	-0.003	-0.018	44.589	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	676	HOH	0	-0.017	-0.013	26.904	0.006	0.006	0.000	0.000	0.000	0.000
344	A	682	HOH	0	-0.031	-0.030	39.876	0.002	0.002	0.000	0.000	0.000	0.000
345	A	704	HOH	0	0.033	0.020	44.357	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	705	HOH	0	-0.008	-0.010	20.366	0.017	0.017	0.000	0.000	0.000	0.000
347	A	711	HOH	0	-0.002	-0.012	31.354	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	806	HOH	0	0.008	0.008	21.145	-0.019	-0.019	0.000	0.000	0.000	0.000
349	A	814	HOH	0	0.025	0.018	25.176	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #305(A:404:T3G )