FMO DATABASE

FMODB ID: Z254N

Calculation Name: 5RFF-A-Xray143

Preferred Name:
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Target Type:
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Ligand Name: 1-{4-[(4-chlorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one

ligand 3-letter code: T6M

PDB ID: 5RFF

Chain ID: A

ChEMBL ID:
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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	365
LigandCharge	None
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4581168.975608
FMO2-HF: Nuclear repulsion	4453817.294537
FMO2-HF: Total energy	-127351.681071
FMO2-MP2: Total energy	-127707.67927

3D Structure

Snapshot

Ligand structure

T6M

Ligand Interaction

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-49.2347	-31.3399	22.7234	-12.5278	-28.0904	-0.0001

Interactive mode: IFIE and PIEDA for fragment #305(A:404:T6M )

Summations of interaction energy for fragment #305(A:404:T6M )

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.
-50.625	-32.202	22.765	-12.717	-28.465	-0.00099999999999999

Interaction energy analysis for fragmet #305(A:404:T6M )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.078 / 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	0.849	0.912	38.100	0.004	0.004	0.000	0.000	0.000	0.000
2	A	2	GLY	0	0.052	0.039	35.063	0.008	0.008	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.030	0.010	30.088	0.001	0.001	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.957	0.967	27.624	-0.023	-0.023	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.866	0.940	22.619	0.107	0.107	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.034	-0.002	24.336	0.021	0.021	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.027	0.025	20.027	-0.023	-0.023	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.005	-0.011	21.535	0.000	0.000	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.022	0.006	21.570	0.028	0.028	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.023	-0.023	17.994	-0.022	-0.022	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.026	0.027	19.273	0.018	0.018	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.851	0.917	20.936	-0.029	-0.029	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.037	0.025	15.382	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.785	-0.864	16.405	0.332	0.332	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.062	-0.024	17.035	0.039	0.039	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.046	-0.017	16.891	-0.036	-0.036	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.043	0.025	10.645	-0.073	-0.073	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.019	-0.011	11.986	-0.019	-0.019	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.028	0.003	8.208	0.165	0.165	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.001	-0.013	7.666	-0.113	-0.113	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.037	0.015	6.549	-0.058	-0.058	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.070	-0.022	7.114	-0.359	-0.359	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.005	0.001	7.122	0.635	0.635	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.012	-0.007	4.444	-1.687	-1.655	-0.001	-0.015	-0.015	0.000
25	A	25	THR	0	-0.032	0.006	2.500	-0.414	2.622	3.335	-1.726	-4.645	0.010
26	A	26	THR	0	0.007	-0.006	3.202	-3.711	-3.218	0.034	0.269	-0.795	0.001
27	A	27	LEU	0	-0.076	-0.043	2.439	-7.369	-3.739	2.388	-1.899	-4.120	-0.018
28	A	28	ASN	0	-0.034	-0.019	4.038	-1.409	-1.131	0.006	-0.052	-0.232	0.000
29	A	29	GLY	0	0.022	0.006	7.415	-0.453	-0.453	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.004	-0.005	10.609	0.147	0.147	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.007	-0.007	13.876	-0.056	-0.056	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.017	-0.009	16.948	0.024	0.024	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.781	-0.881	20.200	-0.046	-0.046	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.890	-0.929	21.657	0.029	0.029	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.024	0.013	17.509	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.013	-0.016	12.516	0.025	0.025	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.004	0.009	13.569	-0.074	-0.074	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.033	0.014	8.162	0.253	0.253	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.042	0.027	5.145	0.140	0.140	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.829	0.892	7.449	1.538	1.538	0.000	0.000	0.000	0.000
41	A	41	HIS	0	0.003	-0.007	2.485	-5.419	-3.474	3.669	-2.237	-3.376	-0.018
42	A	42	VAL	0	-0.006	0.000	4.418	-0.135	0.143	-0.001	-0.021	-0.255	0.000
43	A	43	ILE	0	-0.031	-0.024	5.386	1.298	1.365	-0.001	-0.001	-0.065	0.000
44	A	44	CYS	0	-0.090	-0.037	5.686	0.187	0.187	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.003	-0.010	5.130	1.439	1.716	-0.001	-0.007	-0.268	0.000
46	A	46	SER	0	-0.026	-0.040	3.380	-2.882	-1.965	0.036	-0.268	-0.685	0.001
47	A	47	GLU	-1	-0.840	-0.914	4.921	0.641	0.697	-0.001	-0.008	-0.046	0.000
48	A	48	ASP	-1	-0.777	-0.874	8.243	0.266	0.266	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.040	-0.019	4.663	-0.372	-0.186	-0.001	-0.014	-0.171	0.000
50	A	50	LEU	0	-0.005	0.029	8.040	-0.406	-0.406	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.077	-0.047	11.237	-0.107	-0.107	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.018	0.045	9.650	0.206	0.206	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.010	0.004	12.391	-0.127	-0.127	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.046	-0.024	8.494	0.115	0.115	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.826	-0.903	13.555	-0.283	-0.283	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.829	-0.923	16.984	-0.053	-0.053	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.026	-0.019	10.658	0.070	0.070	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.008	-0.007	13.150	0.145	0.145	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.019	0.036	14.892	0.083	0.083	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.791	0.903	15.480	-0.048	-0.048	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.869	0.961	10.292	-0.797	-0.797	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.002	-0.004	15.956	-0.093	-0.093	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.020	0.004	16.421	0.025	0.025	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.047	0.033	16.527	-0.016	-0.016	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.034	-0.022	13.528	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.028	0.016	10.761	0.155	0.155	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.022	-0.015	11.600	-0.096	-0.096	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.014	0.009	11.212	0.031	0.031	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.040	-0.013	12.803	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.072	0.041	13.596	0.041	0.041	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.018	0.007	15.634	-0.036	-0.036	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.027	-0.019	16.119	0.052	0.052	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.022	0.003	18.624	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.004	-0.001	14.408	0.028	0.028	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.012	-0.009	16.613	-0.039	-0.039	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.871	0.937	17.784	-0.179	-0.179	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.021	0.014	15.257	-0.034	-0.034	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.046	-0.031	18.717	0.018	0.018	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.016	-0.004	19.904	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.014	-0.010	15.886	0.002	0.002	0.000	0.000	0.000	0.000
81	A	81	SER	0	0.015	0.028	17.083	0.005	0.005	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.001	0.020	14.144	-0.112	-0.112	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.061	0.051	15.474	0.099	0.099	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.050	-0.025	15.012	-0.073	-0.073	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.004	0.012	10.176	0.029	0.029	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.013	0.015	9.947	-0.377	-0.377	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.021	-0.019	10.196	0.127	0.127	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.853	0.922	13.078	0.314	0.314	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.006	-0.020	11.656	0.039	0.039	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.872	0.949	16.080	0.008	0.008	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.026	0.006	17.359	0.035	0.035	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.801	-0.875	20.187	0.148	0.148	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.035	-0.015	22.465	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.035	0.002	22.171	0.001	0.001	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.005	-0.005	19.675	0.032	0.032	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.014	0.000	22.383	-0.018	-0.018	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.864	0.924	20.646	-0.251	-0.251	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.002	0.003	22.410	0.000	0.000	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.057	-0.009	21.786	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.891	0.912	24.634	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.065	-0.057	21.674	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.914	0.955	23.092	0.096	0.096	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.003	0.008	18.460	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.000	-0.006	20.286	0.011	0.011	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.806	0.880	16.573	0.641	0.641	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.051	-0.022	17.910	0.045	0.045	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.047	0.015	20.896	-0.060	-0.060	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.027	0.010	21.462	0.006	0.006	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.008	-0.004	22.266	0.034	0.034	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.021	-0.009	22.536	0.043	0.043	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.025	-0.043	21.084	-0.039	-0.039	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.009	-0.004	14.279	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.011	0.019	18.183	0.008	0.008	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.025	0.022	11.555	-0.050	-0.050	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.001	0.011	13.490	0.022	0.022	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.066	0.055	9.791	0.097	0.097	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.051	-0.008	8.709	-0.379	-0.379	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.058	0.031	5.988	1.119	1.119	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.006	-0.005	6.553	-0.479	-0.479	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.044	0.019	8.255	-0.262	-0.262	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.065	-0.023	10.364	-0.246	-0.246	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.000	-0.026	11.605	0.200	0.200	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.070	-0.027	11.447	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.022	0.001	13.564	-0.110	-0.110	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.027	-0.016	14.325	0.056	0.056	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.000	-0.003	10.964	-0.109	-0.109	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.015	0.014	17.253	0.011	0.011	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.016	0.017	15.509	0.014	0.014	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.034	0.015	18.109	0.027	0.027	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.014	0.032	15.000	-0.072	-0.072	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.726	0.819	17.530	0.428	0.428	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.028	0.004	19.733	-0.042	-0.042	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.051	0.003	18.272	-0.034	-0.034	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.007	-0.023	16.968	-0.080	-0.080	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.022	-0.009	13.903	-0.120	-0.120	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.009	-0.007	11.579	0.136	0.136	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.890	0.939	13.142	0.250	0.250	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.013	0.002	11.721	0.093	0.093	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.054	-0.033	11.673	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.011	-0.004	6.258	0.105	0.105	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.058	0.048	6.600	-0.657	-0.657	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.031	0.002	2.567	-8.047	-1.947	4.078	-3.067	-7.111	-0.009
143	A	143	GLY	0	0.013	0.014	1.927	-9.187	-10.732	8.782	-3.372	-3.866	0.033
144	A	144	SER	0	0.016	0.001	3.141	-2.353	-2.578	0.344	1.068	-1.187	0.002
146	A	146	GLY	0	0.063	0.010	3.738	-0.546	1.086	0.019	-0.830	-0.820	0.000
147	A	147	SER	0	-0.043	-0.025	6.698	-0.162	-0.162	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.020	-0.017	8.706	-0.494	-0.494	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.025	-0.030	12.129	0.115	0.115	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.030	-0.040	15.010	-0.039	-0.039	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.013	-0.020	18.516	0.024	0.024	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.035	-0.011	22.185	0.002	0.002	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.891	-0.955	24.715	-0.075	-0.075	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.076	0.041	28.331	0.002	0.002	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.869	-0.921	28.431	0.005	0.005	0.000	0.000	0.000	0.000
156	A	156	CYS	0	0.000	0.013	25.797	0.007	0.007	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.001	0.008	19.956	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.031	-0.013	22.304	-0.015	-0.015	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.050	0.010	16.437	0.004	0.004	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.022	0.013	17.076	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.038	0.009	9.047	-0.097	-0.097	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.027	0.043	8.351	0.149	0.149	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.038	0.020	4.981	-0.725	-0.725	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.055	-0.032	4.427	-0.955	-0.900	-0.001	-0.015	-0.039	0.000
165	A	165	MET	0	-0.007	-0.002	3.486	-4.361	-3.678	0.041	-0.331	-0.393	-0.002
166	A	166	GLU	-1	-0.855	-0.916	5.464	-0.443	-0.443	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.024	-0.003	7.005	-0.311	-0.311	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.010	-0.006	10.412	0.164	0.164	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.020	-0.015	12.397	0.107	0.107	0.000	0.000	0.000	0.000
170	A	170	GLY	0	-0.001	0.009	11.106	0.151	0.151	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.046	-0.006	12.078	0.182	0.182	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.031	-0.032	7.590	-0.188	-0.188	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.046	0.020	8.641	0.300	0.300	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.027	-0.001	8.198	-0.663	-0.663	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.040	-0.006	9.772	0.103	0.103	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.715	-0.833	12.096	-0.579	-0.579	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.012	-0.017	13.594	-0.130	-0.130	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.914	-0.924	15.452	-0.340	-0.340	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.017	0.016	12.841	0.004	0.004	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.022	-0.015	13.434	-0.090	-0.090	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.042	0.007	7.993	-0.014	-0.014	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.047	-0.014	13.606	0.220	0.220	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.039	0.006	14.772	-0.128	-0.128	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.053	-0.025	16.920	-0.011	-0.011	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.017	0.004	11.764	-0.019	-0.019	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.033	0.018	11.994	0.097	0.097	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.735	-0.811	7.302	-2.362	-2.362	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.888	0.927	8.645	1.233	1.233	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.011	-0.013	6.868	-0.785	-0.785	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.017	-0.016	9.871	0.447	0.447	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.010	0.001	13.215	-0.126	-0.126	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.002	-0.006	10.856	0.240	0.240	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.012	0.016	14.429	-0.079	-0.079	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.048	0.030	15.883	0.002	0.002	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.025	0.018	17.482	0.051	0.051	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.012	-0.009	20.707	-0.023	-0.023	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.815	-0.881	20.319	-0.440	-0.440	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.032	-0.042	22.215	0.020	0.020	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.021	-0.013	24.458	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.020	0.002	22.774	0.005	0.005	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.001	-0.034	27.294	0.019	0.019	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.024	0.010	29.764	0.016	0.016	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.001	-0.017	25.480	0.024	0.024	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.006	0.019	29.371	0.017	0.017	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.003	-0.003	31.159	0.015	0.015	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.029	0.023	31.428	0.012	0.012	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.034	-0.020	30.468	0.008	0.008	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.004	0.002	32.587	0.011	0.011	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.010	-0.035	35.937	0.006	0.006	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.028	0.012	33.865	0.008	0.008	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.010	0.004	35.752	0.010	0.010	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.009	0.017	37.144	0.007	0.007	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.009	-0.001	38.029	0.007	0.007	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.086	-0.056	36.352	0.013	0.013	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.025	-0.004	39.387	0.005	0.005	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.804	-0.881	37.630	-0.045	-0.045	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.869	0.907	40.380	0.036	0.036	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.019	-0.010	38.124	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.025	0.015	38.744	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.006	0.022	42.060	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.008	0.009	44.138	0.005	0.005	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.929	0.958	46.887	0.056	0.056	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.024	0.006	46.258	0.003	0.003	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.071	0.005	46.272	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.037	-0.035	42.296	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.030	0.023	44.851	0.001	0.001	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.086	0.033	39.182	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.033	-0.005	40.676	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.811	-0.862	41.938	-0.122	-0.122	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.053	0.023	35.531	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.014	-0.007	36.917	-0.010	-0.010	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.024	0.006	37.359	-0.011	-0.011	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.023	-0.012	37.676	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.017	0.001	33.869	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.009	0.002	33.487	-0.017	-0.017	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.890	0.956	33.582	0.148	0.148	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.016	-0.012	32.889	0.000	0.000	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.053	-0.015	28.160	-0.009	-0.009	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.044	0.026	28.503	-0.013	-0.013	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.856	-0.892	27.373	-0.318	-0.318	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.024	-0.002	30.175	0.020	0.020	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.022	-0.006	32.887	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.034	-0.004	34.312	0.008	0.008	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.001	-0.037	36.761	0.003	0.003	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.854	-0.917	35.042	-0.161	-0.161	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.013	0.000	30.476	0.014	0.014	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.020	-0.013	35.186	0.006	0.006	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.820	-0.899	38.631	-0.110	-0.110	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.061	-0.030	32.345	0.008	0.008	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.049	-0.022	34.423	0.007	0.007	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.036	0.030	37.404	0.007	0.007	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.026	-0.026	38.236	0.006	0.006	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.026	0.021	34.867	0.006	0.006	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.035	-0.016	39.568	0.005	0.005	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.029	-0.019	42.405	0.005	0.005	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.040	-0.009	40.309	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.053	-0.053	41.266	0.003	0.003	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.010	0.021	44.308	0.003	0.003	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.026	-0.001	43.147	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.079	0.059	43.581	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.053	0.021	39.144	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.006	-0.007	41.196	-0.005	-0.005	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.790	-0.873	43.316	-0.082	-0.082	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.029	0.013	38.638	0.000	0.000	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.062	-0.035	38.978	-0.006	-0.006	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.017	0.017	40.051	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.018	-0.010	40.778	0.002	0.002	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.009	-0.012	34.024	0.000	0.000	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.845	0.905	37.742	0.105	0.105	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.883	-0.949	39.745	-0.103	-0.103	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.016	0.000	36.606	0.001	0.001	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.061	-0.020	33.332	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.067	-0.034	36.722	0.000	0.000	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.073	-0.037	39.937	0.003	0.003	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.011	0.014	36.798	0.004	0.004	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.023	-0.015	33.594	0.006	0.006	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.035	-0.012	37.819	0.010	0.010	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.027	0.017	37.653	0.006	0.006	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.867	0.963	38.650	0.077	0.077	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.010	-0.005	34.556	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.036	-0.009	34.475	0.004	0.004	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.018	0.002	32.897	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.014	0.004	32.070	0.001	0.001	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.025	-0.026	28.497	0.002	0.002	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.019	-0.003	30.711	0.002	0.002	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.031	-0.004	25.885	-0.008	-0.008	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.011	-0.020	30.344	0.012	0.012	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.777	-0.818	25.873	-0.135	-0.135	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.723	-0.818	24.324	-0.255	-0.255	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.744	-0.831	20.040	-0.295	-0.295	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.029	-0.009	24.151	0.022	0.022	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.040	0.025	25.714	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.039	-0.001	28.375	0.016	0.016	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.022	0.013	29.326	0.011	0.011	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.739	-0.807	25.990	-0.106	-0.106	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.004	0.000	29.179	0.016	0.016	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.062	0.033	32.316	0.011	0.011	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.900	0.966	26.727	0.080	0.080	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.003	-0.021	28.528	0.014	0.014	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.089	-0.049	32.122	0.008	0.008	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.075	-0.049	35.404	0.004	0.004	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.009	0.014	34.129	0.003	0.003	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.047	-0.019	32.338	0.005	0.005	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.926	-0.953	30.616	0.008	0.008	0.000	0.000	0.000	0.000
306	A	501	HOH	0	-0.001	-0.029	24.203	0.003	0.003	0.000	0.000	0.000	0.000
307	A	506	HOH	0	-0.016	-0.014	20.693	0.011	0.011	0.000	0.000	0.000	0.000
308	A	520	HOH	0	0.003	-0.013	17.631	0.033	0.033	0.000	0.000	0.000	0.000
309	A	521	HOH	0	-0.029	-0.027	41.851	0.001	0.001	0.000	0.000	0.000	0.000
310	A	522	HOH	0	-0.072	-0.054	19.382	0.005	0.005	0.000	0.000	0.000	0.000
311	A	526	HOH	0	-0.059	-0.049	18.145	0.019	0.019	0.000	0.000	0.000	0.000
312	A	527	HOH	0	-0.031	-0.029	51.225	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	528	HOH	0	0.018	0.008	30.000	0.006	0.006	0.000	0.000	0.000	0.000
314	A	539	HOH	0	-0.007	-0.030	11.553	-0.050	-0.050	0.000	0.000	0.000	0.000
315	A	557	HOH	0	-0.064	-0.042	20.076	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	558	HOH	0	-0.040	-0.037	24.883	0.005	0.005	0.000	0.000	0.000	0.000
317	A	559	HOH	0	-0.030	-0.024	4.071	-0.442	-0.369	0.000	-0.008	-0.064	0.000
318	A	561	HOH	0	-0.053	-0.057	20.075	0.010	0.010	0.000	0.000	0.000	0.000
319	A	563	HOH	0	0.009	-0.001	20.893	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	573	HOH	0	-0.018	-0.016	18.451	-0.009	-0.009	0.000	0.000	0.000	0.000
321	A	576	HOH	0	-0.019	-0.016	15.647	-0.016	-0.016	0.000	0.000	0.000	0.000
322	A	580	HOH	0	-0.049	-0.039	47.326	0.000	0.000	0.000	0.000	0.000	0.000
323	A	581	HOH	0	0.026	0.009	15.808	0.030	0.030	0.000	0.000	0.000	0.000
324	A	582	HOH	0	-0.013	-0.004	27.080	-0.005	-0.005	0.000	0.000	0.000	0.000
325	A	589	HOH	0	-0.012	-0.016	27.807	0.002	0.002	0.000	0.000	0.000	0.000
326	A	590	HOH	0	-0.023	-0.035	24.553	0.011	0.011	0.000	0.000	0.000	0.000
327	A	602	HOH	0	-0.020	-0.018	17.749	-0.005	-0.005	0.000	0.000	0.000	0.000
328	A	603	HOH	0	-0.033	-0.029	36.978	0.000	0.000	0.000	0.000	0.000	0.000
329	A	608	HOH	0	-0.040	-0.048	17.426	-0.014	-0.014	0.000	0.000	0.000	0.000
330	A	624	HOH	0	-0.008	-0.010	13.528	0.065	0.065	0.000	0.000	0.000	0.000
331	A	629	HOH	0	-0.026	-0.048	28.341	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	630	HOH	0	0.006	-0.002	45.224	0.000	0.000	0.000	0.000	0.000	0.000
333	A	632	HOH	0	-0.030	-0.028	17.638	0.036	0.036	0.000	0.000	0.000	0.000
334	A	637	HOH	0	-0.012	-0.007	20.479	0.007	0.007	0.000	0.000	0.000	0.000
335	A	638	HOH	0	-0.019	-0.027	12.936	-0.086	-0.086	0.000	0.000	0.000	0.000
336	A	640	HOH	0	0.025	0.004	18.145	-0.009	-0.009	0.000	0.000	0.000	0.000
337	A	643	HOH	0	0.004	-0.004	46.147	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	648	HOH	0	-0.010	-0.010	10.563	0.026	0.026	0.000	0.000	0.000	0.000
339	A	650	HOH	0	-0.003	0.005	16.972	-0.030	-0.030	0.000	0.000	0.000	0.000
340	A	653	HOH	0	-0.007	-0.003	22.630	-0.008	-0.008	0.000	0.000	0.000	0.000
341	A	655	HOH	0	-0.003	-0.007	24.758	0.003	0.003	0.000	0.000	0.000	0.000
342	A	657	HOH	0	0.010	-0.005	14.681	0.014	0.014	0.000	0.000	0.000	0.000
343	A	661	HOH	0	-0.003	-0.009	29.715	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	672	HOH	0	-0.013	-0.014	47.643	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	673	HOH	0	-0.014	-0.012	26.949	0.005	0.005	0.000	0.000	0.000	0.000
346	A	676	HOH	0	0.053	0.030	21.118	0.012	0.012	0.000	0.000	0.000	0.000
347	A	679	HOH	0	-0.010	-0.013	40.186	0.000	0.000	0.000	0.000	0.000	0.000
348	A	685	HOH	0	0.033	0.019	44.699	0.000	0.000	0.000	0.000	0.000	0.000
349	A	689	HOH	0	-0.057	-0.045	20.827	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	690	HOH	0	-0.066	-0.039	36.883	0.001	0.001	0.000	0.000	0.000	0.000
351	A	695	HOH	0	0.026	0.002	44.917	0.000	0.000	0.000	0.000	0.000	0.000
352	A	697	HOH	0	-0.010	-0.050	11.721	0.055	0.055	0.000	0.000	0.000	0.000
353	A	705	HOH	0	0.005	-0.003	20.696	0.007	0.007	0.000	0.000	0.000	0.000
354	A	712	HOH	0	0.028	0.010	31.090	0.001	0.001	0.000	0.000	0.000	0.000
355	A	715	HOH	0	-0.006	-0.003	22.429	0.000	0.000	0.000	0.000	0.000	0.000
356	A	716	HOH	0	0.023	0.017	3.293	-1.068	-0.613	0.040	-0.183	-0.312	-0.001
357	A	731	HOH	0	-0.026	-0.021	27.090	0.004	0.004	0.000	0.000	0.000	0.000
358	A	739	HOH	0	0.039	0.025	21.221	-0.019	-0.019	0.000	0.000	0.000	0.000
359	A	752	HOH	0	-0.026	-0.018	21.550	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	772	HOH	0	0.012	-0.002	19.724	0.005	0.005	0.000	0.000	0.000	0.000
361	A	785	HOH	0	0.024	0.013	21.653	-0.006	-0.006	0.000	0.000	0.000	0.000
362	A	794	HOH	0	-0.014	-0.017	31.788	0.003	0.003	0.000	0.000	0.000	0.000
363	A	810	HOH	0	-0.026	-0.023	42.446	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	811	HOH	0	-0.039	-0.033	25.710	0.000	0.000	0.000	0.000	0.000	0.000
365	A	814	HOH	0	0.007	0.002	34.276	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:T6M )