FMO DATABASE

FMODB ID: 1JLMZ

Calculation Name: 5REM-A-Xray128

Preferred Name:

Target Type:

Ligand Name: 1 1-(4-(2-nitrophenyl)piperazin-1-yl)ethan-1-one

ligand 3-letter code: T2J

PDB ID: 5REM

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:

Apendix: None

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	370
LigandResidueName	T2J
LigandFragmentNumber	305
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4602785.876189
FMO2-HF: Nuclear repulsion	4475856.543484
FMO2-HF: Total energy	-126929.332705
FMO2-MP2: Total energy	-127286.258088

3D Structure

Snapshot

Ligand structure

T2J

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.
-43.8687	-28.6184	25.6170	-8.5558	-32.3115	0.0014

Interactive mode: IFIE and PIEDA for fragment #305(A:404:T2J )

Summations of interaction energy for fragment #305(A:404:T2J )

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.
-43.824	-28.575	25.619	-8.556	-32.313	8.673617379884E-19

Interaction energy analysis for fragmet #305(A:404:T2J )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.085 / q_NPA : -0.118

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	0	-0.001	-0.001	36.368	-0.005	-0.005	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.058	-0.022	33.329	0.018	0.018	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.006	-0.009	28.014	-0.006	-0.006	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.944	0.957	25.806	-0.337	-0.337	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.861	0.926	20.574	-0.211	-0.211	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.029	0.004	22.338	0.049	0.049	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.015	0.017	18.485	-0.038	-0.038	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.019	-0.009	20.057	-0.016	-0.016	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.022	0.004	20.354	0.070	0.070	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.020	-0.020	17.215	-0.042	-0.042	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.025	0.024	18.702	0.040	0.040	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.868	0.921	20.569	-0.222	-0.222	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.046	0.035	14.880	-0.039	-0.039	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.773	-0.868	16.056	0.963	0.963	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.048	-0.010	16.833	0.085	0.085	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.046	-0.016	16.645	-0.121	-0.121	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.042	0.028	10.427	-0.154	-0.154	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.004	0.006	12.078	-0.060	-0.060	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.044	-0.012	8.722	0.457	0.457	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.004	-0.009	8.206	-0.535	-0.535	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.049	0.027	7.413	0.641	0.641	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.047	-0.002	8.104	-0.292	-0.292	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.011	-0.005	7.457	-0.420	-0.420	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.011	-0.007	4.814	0.276	0.276	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.038	0.004	2.828	-1.501	1.894	1.202	-1.132	-3.465	0.002
26	A	26	THR	0	-0.012	-0.023	3.955	-1.252	-0.884	0.000	-0.050	-0.319	0.000
27	A	27	LEU	0	-0.064	-0.028	2.356	-0.967	1.242	1.025	-0.765	-2.469	-0.004
28	A	28	ASN	0	-0.038	-0.029	4.293	-2.771	-2.536	0.000	-0.035	-0.199	0.000
29	A	29	GLY	0	0.015	0.004	7.486	-0.715	-0.715	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.009	0.001	10.459	0.262	0.262	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.023	-0.011	13.753	-0.157	-0.157	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.004	0.007	16.888	0.071	0.071	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.758	-0.853	20.081	-0.074	-0.074	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.843	-0.891	21.824	-0.063	-0.063	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.018	0.017	17.607	-0.061	-0.061	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.010	-0.014	12.790	0.110	0.110	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.046	-0.035	13.686	-0.229	-0.229	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.010	0.002	8.349	0.394	0.394	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.061	0.035	5.738	-0.140	-0.140	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.816	0.882	7.336	3.047	3.047	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.019	-0.021	2.219	-4.021	-0.925	3.300	-1.675	-4.720	0.000
42	A	42	VAL	0	-0.002	-0.007	3.392	-3.248	-2.292	0.044	-0.260	-0.740	-0.002
43	A	43	ILE	0	-0.055	-0.031	5.730	0.414	0.414	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.090	-0.032	2.432	0.841	1.766	0.460	-0.355	-1.030	-0.001
45	A	45	THR	0	0.035	0.013	2.430	-4.251	-3.380	2.966	-1.210	-2.627	-0.019
46	A	46	SER	0	0.002	-0.033	2.663	-3.109	-1.611	2.559	-0.952	-3.106	0.002
47	A	47	GLU	-1	-0.892	-0.946	3.311	-2.392	-2.756	0.150	0.660	-0.446	0.002
48	A	48	ASP	-1	-0.775	-0.870	4.962	-4.521	-4.521	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.027	-0.002	2.691	-2.372	-1.132	1.723	-0.676	-2.286	0.003
50	A	50	LEU	0	-0.004	0.020	5.344	0.563	0.599	-0.001	-0.002	-0.032	0.000
51	A	51	ASN	0	-0.065	-0.041	9.105	0.406	0.406	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.030	0.051	6.769	0.393	0.393	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.013	0.007	9.031	0.238	0.238	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.043	-0.021	6.243	-0.265	-0.265	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.837	-0.920	10.870	-1.322	-1.322	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.818	-0.889	13.804	-1.323	-1.323	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.003	-0.011	7.415	0.162	0.162	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.018	-0.012	11.416	0.095	0.095	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.011	0.018	12.850	0.225	0.225	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.806	0.901	12.693	1.468	1.468	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.894	0.976	7.863	3.007	3.007	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.001	-0.005	14.188	0.091	0.091	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.022	0.011	16.114	-0.110	-0.110	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.068	0.050	17.432	0.034	0.034	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.021	-0.003	12.884	0.057	0.057	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.022	0.013	10.692	-0.109	-0.109	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.008	0.004	12.670	0.074	0.074	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.035	0.019	12.083	0.182	0.182	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.034	-0.007	13.198	-0.106	-0.106	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.064	0.032	13.888	0.207	0.207	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.020	0.012	16.430	-0.119	-0.119	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.022	-0.019	16.698	0.191	0.191	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.033	-0.001	19.148	-0.067	-0.067	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.039	-0.023	15.207	0.143	0.143	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.016	-0.012	17.061	-0.069	-0.069	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.887	0.947	18.558	-0.087	-0.087	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.006	0.012	16.031	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.030	-0.029	19.464	-0.042	-0.042	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.016	-0.005	20.356	-0.019	-0.019	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.827	0.908	15.454	0.910	0.910	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.014	0.005	17.022	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.016	0.031	12.856	-0.216	-0.216	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.033	0.037	15.438	0.177	0.177	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.035	-0.018	15.487	-0.079	-0.079	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.033	-0.015	10.421	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.022	0.017	10.283	-0.481	-0.481	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.051	-0.033	10.389	0.022	0.022	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.898	0.956	12.989	0.817	0.817	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.013	-0.026	12.109	-0.065	-0.065	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.840	0.921	16.309	0.278	0.278	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.016	-0.005	17.881	-0.015	-0.015	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.829	-0.909	20.749	0.084	0.084	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.032	-0.014	22.839	0.010	0.010	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.035	0.004	22.455	0.001	0.001	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.012	-0.007	19.662	0.052	0.052	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.005	0.006	22.455	-0.026	-0.026	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.866	0.932	21.038	-0.635	-0.635	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.024	0.017	22.186	0.026	0.026	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.053	-0.004	21.501	-0.020	-0.020	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.911	0.922	24.405	-0.116	-0.116	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.073	-0.060	21.279	0.017	0.017	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.861	0.924	22.484	0.015	0.015	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.013	-0.006	18.506	0.035	0.035	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.000	-0.009	19.787	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.832	0.897	17.078	0.907	0.907	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.036	-0.013	16.845	0.040	0.040	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.043	0.014	20.519	-0.091	-0.091	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.015	-0.002	20.357	0.026	0.026	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.015	0.000	20.918	0.032	0.032	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.018	-0.007	21.239	0.065	0.065	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.017	-0.041	19.402	-0.040	-0.040	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.026	-0.009	12.630	-0.023	-0.023	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.019	0.015	16.473	0.031	0.031	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.020	0.016	9.719	-0.094	-0.094	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.001	0.015	12.411	0.050	0.050	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.071	0.048	8.667	0.098	0.098	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.065	-0.023	7.936	-0.567	-0.567	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.075	0.045	5.690	1.507	1.507	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.015	-0.016	6.956	-0.596	-0.596	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.051	0.023	8.591	-0.755	-0.755	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.059	-0.022	10.583	-0.676	-0.676	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.014	-0.015	11.141	0.448	0.448	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.064	-0.020	10.864	0.019	0.019	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.019	0.000	12.811	-0.219	-0.219	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.024	-0.009	13.188	0.098	0.098	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.008	-0.008	9.122	-0.170	-0.170	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.008	-0.001	15.420	0.029	0.029	0.000	0.000	0.000	0.000
128	A	128	CYS	0	0.001	0.008	13.546	0.056	0.056	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.007	0.009	16.214	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	130	MET	0	0.000	0.037	14.155	-0.075	-0.075	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.694	0.802	16.392	0.273	0.273	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.039	0.011	18.746	-0.070	-0.070	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.083	-0.010	17.511	-0.058	-0.058	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.009	-0.029	16.400	-0.124	-0.124	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.009	-0.006	13.177	-0.153	-0.153	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.004	-0.002	9.800	0.137	0.137	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.902	0.945	11.901	0.057	0.057	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.022	0.009	9.762	0.095	0.095	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.051	-0.030	9.803	0.096	0.096	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.008	-0.012	4.287	0.003	0.073	-0.001	-0.014	-0.055	0.000
141	A	141	LEU	0	0.070	0.052	5.724	-0.564	-0.564	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.051	0.016	2.849	-2.983	0.226	0.363	-1.291	-2.281	-0.006
143	A	143	GLY	0	0.035	0.016	1.947	-6.091	-9.277	9.587	-2.585	-3.816	0.028
144	A	144	SER	0	-0.014	-0.020	2.894	-4.381	-4.813	2.074	1.352	-2.995	-0.004
146	A	146	GLY	0	0.027	0.003	3.357	2.823	2.696	0.077	0.972	-0.923	0.001
147	A	147	SER	0	-0.033	-0.024	6.140	-0.215	-0.215	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.032	-0.023	8.001	-0.780	-0.780	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.024	-0.030	11.069	0.179	0.179	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.040	-0.047	13.439	-0.086	-0.086	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.023	0.001	17.082	0.044	0.044	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.035	-0.006	20.727	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.812	-0.906	23.490	0.004	0.004	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.067	0.034	27.117	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.871	-0.928	27.542	0.145	0.145	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.018	0.014	25.015	0.009	0.009	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.003	-0.002	19.195	0.006	0.006	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.011	0.017	21.264	-0.048	-0.048	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.053	0.018	15.563	0.024	0.024	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.000	0.025	15.714	-0.037	-0.037	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.031	0.012	7.781	-0.155	-0.155	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.033	0.055	8.548	0.240	0.240	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.019	0.011	3.102	-1.679	-1.128	0.064	-0.150	-0.465	0.000
164	A	164	HIS	0	-0.031	-0.024	5.009	-1.178	-1.080	-0.001	-0.030	-0.067	0.000
165	A	165	MET	0	-0.009	-0.012	3.713	-5.199	-4.598	0.028	-0.358	-0.272	-0.002
166	A	166	GLU	-1	-0.865	-0.915	5.036	1.364	1.364	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.026	-0.009	6.430	-0.403	-0.403	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.014	-0.004	9.950	0.303	0.303	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.024	-0.015	11.986	0.155	0.155	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.008	0.014	10.326	0.157	0.157	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.046	-0.007	11.300	0.211	0.211	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.042	-0.030	6.607	-0.372	-0.372	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.045	0.019	7.887	0.327	0.327	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.008	-0.008	7.664	-0.878	-0.878	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.036	-0.006	9.741	0.140	0.140	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.683	-0.824	12.477	-0.766	-0.766	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.022	-0.022	13.830	-0.174	-0.174	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.888	-0.929	15.765	-0.594	-0.594	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.013	0.015	13.541	-0.069	-0.069	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.026	-0.026	14.004	-0.178	-0.178	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.013	0.001	8.519	0.062	0.062	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.046	-0.011	13.688	0.268	0.268	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.057	0.021	14.558	-0.159	-0.159	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.045	-0.022	16.642	-0.060	-0.060	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.013	0.009	11.568	-0.059	-0.059	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.052	0.024	12.119	0.118	0.118	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.667	-0.782	7.226	-3.893	-3.893	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.864	0.923	7.732	1.847	1.847	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.006	0.004	6.020	-0.202	-0.202	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.018	-0.016	8.610	0.577	0.577	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.005	-0.004	12.176	-0.030	-0.030	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.003	-0.003	10.396	0.210	0.210	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.006	0.012	14.082	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.035	0.017	15.349	-0.067	-0.067	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.011	0.002	17.019	0.063	0.063	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.016	-0.006	20.072	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.796	-0.864	18.933	-0.344	-0.344	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.020	-0.032	21.465	0.035	0.035	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.017	-0.013	23.515	0.006	0.006	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.032	-0.006	21.404	-0.017	-0.017	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.008	-0.038	25.998	0.034	0.034	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.035	0.011	28.417	0.022	0.022	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.003	-0.014	23.892	0.016	0.016	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.004	0.019	27.877	0.027	0.027	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.002	0.004	29.552	0.019	0.019	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.030	0.026	29.692	0.013	0.013	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.041	-0.028	28.568	0.005	0.005	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.000	-0.002	30.665	0.015	0.015	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.016	-0.040	34.119	0.005	0.005	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.026	0.012	31.780	0.007	0.007	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.008	0.006	33.764	0.013	0.013	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.003	0.006	35.118	0.008	0.008	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.008	0.009	35.925	0.005	0.005	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.045	-0.036	34.344	0.014	0.014	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.011	0.004	37.468	0.009	0.009	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.847	-0.912	35.490	0.126	0.126	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.866	0.903	38.430	-0.086	-0.086	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.035	-0.017	36.388	-0.016	-0.016	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.005	0.001	36.915	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.000	0.007	40.420	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.012	0.010	42.642	0.002	0.002	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.920	0.955	45.213	-0.015	-0.015	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.013	0.005	45.026	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.054	-0.006	44.943	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.049	-0.051	41.207	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.041	0.027	43.775	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.075	0.035	38.164	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.042	-0.023	39.833	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.807	-0.872	41.140	-0.076	-0.076	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.038	0.012	34.390	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.025	0.000	36.041	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.022	0.011	36.585	-0.013	-0.013	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.024	-0.013	36.746	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.014	-0.002	33.121	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.015	0.007	32.725	-0.015	-0.015	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.877	0.957	32.792	0.078	0.078	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.002	-0.011	32.023	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.056	-0.018	27.347	0.009	0.009	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.043	0.027	27.716	0.000	0.000	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.855	-0.885	26.490	-0.311	-0.311	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.022	0.006	29.335	0.027	0.027	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.011	0.002	31.937	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.054	0.008	33.485	0.005	0.005	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.019	-0.024	35.760	0.011	0.011	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.866	-0.925	33.922	-0.161	-0.161	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.001	0.007	29.871	0.024	0.024	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.011	-0.013	33.893	0.015	0.015	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.835	-0.907	37.199	-0.082	-0.082	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.058	-0.026	31.069	0.013	0.013	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.039	-0.015	32.759	0.015	0.015	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.044	0.033	35.761	0.012	0.012	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.016	-0.021	36.816	0.009	0.009	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.049	0.044	32.967	0.009	0.009	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.055	-0.026	37.690	0.006	0.006	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.042	-0.026	40.567	0.005	0.005	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.035	-0.019	38.216	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.067	-0.063	39.230	0.004	0.004	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.005	0.009	42.200	0.003	0.003	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.019	0.007	41.278	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.077	0.055	41.905	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.042	0.014	37.634	0.001	0.001	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.022	-0.005	39.704	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.734	-0.838	41.972	-0.022	-0.022	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.021	0.021	36.990	0.005	0.005	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.053	-0.038	37.551	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.015	0.018	38.622	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.001	-0.001	39.267	0.005	0.005	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.026	-0.012	32.746	0.004	0.004	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.858	0.924	36.533	0.058	0.058	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.875	-0.945	38.552	-0.024	-0.024	0.000	0.000	0.000	0.000
271	A	271	LEU	0	0.004	0.010	35.034	0.005	0.005	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.052	-0.010	32.286	0.004	0.004	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.084	-0.045	35.662	0.001	0.001	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.075	-0.041	38.967	0.002	0.002	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.005	0.018	35.536	0.008	0.008	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.015	-0.013	32.160	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.042	-0.020	36.536	0.007	0.007	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.012	0.009	36.361	0.003	0.003	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.849	0.941	37.056	-0.049	-0.049	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.007	-0.012	32.784	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.004	0.006	32.640	-0.007	-0.007	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.012	0.016	30.768	0.008	0.008	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.022	-0.006	30.007	0.016	0.016	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.034	-0.013	27.810	0.029	0.029	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.033	0.001	29.036	-0.016	-0.016	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.034	-0.002	24.539	-0.018	-0.018	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.008	0.000	28.919	0.016	0.016	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.769	-0.853	23.631	0.142	0.142	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.732	-0.821	22.812	-0.108	-0.108	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.777	-0.875	18.204	-0.066	-0.066	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.043	-0.014	22.381	0.042	0.042	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.002	-0.001	24.037	-0.012	-0.012	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.053	0.002	26.649	0.026	0.026	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.008	0.011	27.677	0.015	0.015	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.684	-0.776	24.059	0.078	0.078	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.007	-0.003	27.294	0.027	0.027	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.034	0.016	30.424	0.013	0.013	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.895	0.943	24.831	-0.093	-0.093	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.017	-0.020	26.536	0.020	0.020	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.064	-0.035	30.349	0.013	0.013	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.029	-0.008	33.604	-0.006	-0.006	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.031	0.001	32.501	0.001	0.001	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.086	-0.047	30.656	0.001	0.001	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.929	-0.955	29.696	0.191	0.191	0.000	0.000	0.000	0.000
306	A	501	HOH	0	-0.013	-0.018	20.978	0.019	0.019	0.000	0.000	0.000	0.000
307	A	513	HOH	0	-0.015	-0.024	18.264	0.036	0.036	0.000	0.000	0.000	0.000
308	A	515	HOH	0	-0.063	-0.037	20.085	0.021	0.021	0.000	0.000	0.000	0.000
309	A	517	HOH	0	-0.015	-0.017	46.319	0.000	0.000	0.000	0.000	0.000	0.000
310	A	518	HOH	0	-0.037	-0.028	15.944	-0.036	-0.036	0.000	0.000	0.000	0.000
311	A	522	HOH	0	-0.038	-0.028	15.400	0.026	0.026	0.000	0.000	0.000	0.000
312	A	527	HOH	0	0.015	-0.002	20.667	0.015	0.015	0.000	0.000	0.000	0.000
313	A	531	HOH	0	-0.032	-0.034	24.986	0.004	0.004	0.000	0.000	0.000	0.000
314	A	538	HOH	0	-0.047	-0.036	46.198	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	539	HOH	0	-0.027	-0.020	21.748	0.022	0.022	0.000	0.000	0.000	0.000
316	A	543	HOH	0	0.008	0.001	16.109	0.052	0.052	0.000	0.000	0.000	0.000
317	A	544	HOH	0	0.021	0.007	28.266	0.005	0.005	0.000	0.000	0.000	0.000
318	A	551	HOH	0	-0.007	-0.025	10.941	-0.084	-0.084	0.000	0.000	0.000	0.000
319	A	563	HOH	0	-0.011	-0.013	16.986	0.043	0.043	0.000	0.000	0.000	0.000
320	A	565	HOH	0	0.002	-0.003	18.034	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	569	HOH	0	-0.039	-0.040	16.032	-0.010	-0.010	0.000	0.000	0.000	0.000
322	A	571	HOH	0	-0.016	-0.014	23.438	-0.008	-0.008	0.000	0.000	0.000	0.000
323	A	572	HOH	0	-0.016	-0.034	26.517	0.004	0.004	0.000	0.000	0.000	0.000
324	A	574	HOH	0	-0.016	-0.011	14.875	-0.037	-0.037	0.000	0.000	0.000	0.000
325	A	576	HOH	0	-0.010	-0.013	10.613	0.026	0.026	0.000	0.000	0.000	0.000
326	A	581	HOH	0	-0.026	-0.020	25.750	0.007	0.007	0.000	0.000	0.000	0.000
327	A	585	HOH	0	-0.036	-0.027	28.792	0.002	0.002	0.000	0.000	0.000	0.000
328	A	586	HOH	0	-0.041	-0.030	46.356	0.000	0.000	0.000	0.000	0.000	0.000
329	A	588	HOH	0	-0.008	0.000	21.184	-0.031	-0.031	0.000	0.000	0.000	0.000
330	A	590	HOH	0	-0.017	-0.021	16.239	-0.014	-0.014	0.000	0.000	0.000	0.000
331	A	593	HOH	0	0.017	0.001	19.710	0.005	0.005	0.000	0.000	0.000	0.000
332	A	594	HOH	0	-0.010	-0.010	46.438	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	595	HOH	0	-0.055	-0.050	21.192	0.016	0.016	0.000	0.000	0.000	0.000
334	A	598	HOH	0	-0.013	-0.022	12.469	-0.104	-0.104	0.000	0.000	0.000	0.000
335	A	599	HOH	0	0.015	0.003	43.152	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	600	HOH	0	-0.020	-0.014	26.245	0.007	0.007	0.000	0.000	0.000	0.000
337	A	603	HOH	0	-0.022	-0.029	17.658	-0.038	-0.038	0.000	0.000	0.000	0.000
338	A	604	HOH	0	-0.064	-0.036	20.818	-0.022	-0.022	0.000	0.000	0.000	0.000
339	A	606	HOH	0	0.009	-0.003	17.016	0.015	0.015	0.000	0.000	0.000	0.000
340	A	607	HOH	0	-0.017	-0.027	22.475	0.019	0.019	0.000	0.000	0.000	0.000
341	A	612	HOH	0	-0.021	-0.018	7.143	-0.050	-0.050	0.000	0.000	0.000	0.000
342	A	616	HOH	0	0.000	0.005	23.416	0.022	0.022	0.000	0.000	0.000	0.000
343	A	618	HOH	0	0.010	-0.002	26.149	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	620	HOH	0	-0.022	-0.016	21.572	0.029	0.029	0.000	0.000	0.000	0.000
345	A	621	HOH	0	0.009	0.002	13.075	-0.100	-0.100	0.000	0.000	0.000	0.000
346	A	624	HOH	0	-0.018	-0.012	20.012	0.017	0.017	0.000	0.000	0.000	0.000
347	A	628	HOH	0	-0.036	-0.025	25.600	-0.003	-0.003	0.000	0.000	0.000	0.000
348	A	638	HOH	0	0.007	0.002	14.124	-0.022	-0.022	0.000	0.000	0.000	0.000
349	A	644	HOH	0	-0.017	-0.010	25.113	0.006	0.006	0.000	0.000	0.000	0.000
350	A	645	HOH	0	0.007	0.003	19.762	0.004	0.004	0.000	0.000	0.000	0.000
351	A	646	HOH	0	-0.006	-0.008	19.063	-0.020	-0.020	0.000	0.000	0.000	0.000
352	A	651	HOH	0	-0.015	-0.016	14.727	-0.061	-0.061	0.000	0.000	0.000	0.000
353	A	654	HOH	0	-0.001	-0.003	27.507	-0.007	-0.007	0.000	0.000	0.000	0.000
354	A	656	HOH	0	-0.021	-0.022	19.694	0.025	0.025	0.000	0.000	0.000	0.000
355	A	661	HOH	0	0.015	-0.004	14.334	0.097	0.097	0.000	0.000	0.000	0.000
356	A	663	HOH	0	-0.003	0.000	23.323	-0.018	-0.018	0.000	0.000	0.000	0.000
357	A	675	HOH	0	0.008	-0.003	23.622	0.011	0.011	0.000	0.000	0.000	0.000
358	A	678	HOH	0	-0.006	-0.010	22.891	0.000	0.000	0.000	0.000	0.000	0.000
359	A	690	HOH	0	0.018	-0.003	17.940	0.044	0.044	0.000	0.000	0.000	0.000
360	A	692	HOH	0	-0.005	-0.022	11.796	0.065	0.065	0.000	0.000	0.000	0.000
361	A	703	HOH	0	0.010	0.005	42.201	0.000	0.000	0.000	0.000	0.000	0.000
362	A	713	HOH	0	-0.008	-0.016	11.588	-0.011	-0.011	0.000	0.000	0.000	0.000
363	A	714	HOH	0	0.005	-0.002	30.025	0.006	0.006	0.000	0.000	0.000	0.000
364	A	730	HOH	0	-0.010	-0.007	19.843	0.024	0.024	0.000	0.000	0.000	0.000
365	A	779	HOH	0	-0.024	-0.017	21.422	-0.014	-0.014	0.000	0.000	0.000	0.000
366	A	799	HOH	0	-0.057	-0.043	15.872	0.025	0.025	0.000	0.000	0.000	0.000
367	A	801	HOH	0	0.028	0.023	22.642	-0.006	-0.006	0.000	0.000	0.000	0.000
368	A	802	HOH	0	0.025	0.016	22.118	0.014	0.014	0.000	0.000	0.000	0.000
369	A	813	HOH	0	-0.037	-0.031	32.817	0.007	0.007	0.000	0.000	0.000	0.000
370	A	826	HOH	0	0.009	0.002	30.765	0.006	0.006	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #305(A:404:T2J )