FMO DATABASE

FMODB ID: 4NV1N

Calculation Name: 5REV-A-Xray143

Preferred Name:

Target Type:

Ligand Name: n-[3-(thiomorpholine-4-carbonyl)phenyl]acetamide

ligand 3-letter code: T4J

PDB ID: 5REV

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	342
LigandResidueName	T4J
LigandFragmentNumber	305
LigandCharge	None
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4485780.162133
FMO2-HF: Nuclear repulsion	4360672.270449
FMO2-HF: Total energy	-125107.891684
FMO2-MP2: Total energy	-125459.205026

3D Structure

Snapshot

Ligand structure

T4J

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.
-46.9037	-46.1073	41.4890	-14.3666	-27.9188	-0.0210

Interactive mode: IFIE and PIEDA for fragment #305(A:404:T4J )

Summations of interaction energy for fragment #305(A:404:T4J )

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.
-46.664	-45.87	41.489	-14.366	-27.919	0.021

Interaction energy analysis for fragmet #305(A:404:T4J )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.074 / q_NPA : -0.121

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	0.850	0.913	38.062	-0.022	-0.022	0.000	0.000	0.000	0.000
2	A	2	GLY	0	0.057	0.040	35.384	0.008	0.008	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.027	0.006	30.313	-0.002	-0.002	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.954	0.967	27.868	-0.071	-0.071	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.899	0.955	23.029	0.044	0.044	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.020	0.007	24.523	0.022	0.022	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.030	0.026	19.928	-0.025	-0.025	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.010	-0.019	21.109	0.010	0.010	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.021	0.006	21.221	0.023	0.023	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.028	-0.019	17.634	-0.026	-0.026	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.028	0.029	18.719	0.001	0.001	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.863	0.923	20.278	0.006	0.006	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.044	0.028	14.552	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.795	-0.876	15.715	0.266	0.266	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.043	-0.011	16.326	0.042	0.042	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.047	-0.015	15.723	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.042	0.022	9.719	-0.072	-0.072	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.011	-0.005	11.330	0.064	0.064	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.027	0.003	7.116	0.094	0.094	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.001	-0.013	7.956	-0.200	-0.200	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.036	0.015	5.959	0.814	0.814	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.067	-0.020	6.768	-1.085	-1.085	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.011	-0.002	7.130	0.592	0.592	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.007	-0.011	5.798	-0.704	-0.704	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.051	0.000	2.564	0.349	2.998	1.221	-1.297	-2.574	0.012
26	A	26	THR	0	-0.007	-0.024	1.904	-11.336	-12.605	7.526	-2.355	-3.902	0.027
27	A	27	LEU	0	-0.059	-0.025	2.307	-4.637	-1.539	3.453	-3.083	-3.468	-0.016
28	A	28	ASN	0	-0.061	-0.036	4.182	0.274	0.444	0.000	-0.051	-0.120	0.000
29	A	29	GLY	0	0.031	0.013	6.370	-0.538	-0.538	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.005	0.000	9.272	0.149	0.149	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.026	-0.015	12.360	-0.018	-0.018	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.014	-0.006	15.619	0.026	0.026	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.775	-0.877	18.694	-0.105	-0.105	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.871	-0.906	20.722	-0.017	-0.017	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.008	-0.001	16.478	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.001	-0.008	11.881	0.014	0.014	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.005	0.005	12.410	-0.055	-0.055	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.015	0.000	7.401	0.235	0.235	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.052	0.033	4.274	0.269	0.326	-0.001	-0.021	-0.035	0.000
40	A	40	ARG	1	0.827	0.890	6.662	1.849	1.849	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.040	-0.022	2.360	-6.974	-7.048	5.587	-2.803	-2.710	-0.022
42	A	42	VAL	0	0.006	0.001	5.349	-0.278	-0.278	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.053	-0.041	6.141	1.370	1.370	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.083	-0.029	6.392	0.370	0.370	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.021	0.013	6.711	0.659	0.659	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.024	-0.044	3.814	-0.830	-0.651	0.001	-0.050	-0.131	0.000
47	A	47	GLU	-1	-0.823	-0.904	5.506	-0.898	-0.898	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.791	-0.888	9.301	-0.624	-0.624	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.026	-0.008	5.100	0.005	0.005	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.002	0.025	8.450	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.094	-0.061	11.319	0.098	0.098	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.022	0.048	10.047	0.198	0.198	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.014	0.008	12.834	-0.020	-0.020	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.041	-0.030	8.824	0.019	0.019	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.814	-0.902	14.071	-0.440	-0.440	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.838	-0.927	17.569	-0.293	-0.293	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.022	-0.017	11.433	0.090	0.090	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.031	-0.019	13.613	0.141	0.141	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.010	0.009	15.885	0.100	0.100	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.794	0.902	16.460	0.253	0.253	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.865	0.957	11.306	-0.165	-0.165	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.015	-0.013	16.521	-0.080	-0.080	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.029	0.012	16.667	0.014	0.014	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.070	0.055	16.760	0.019	0.019	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.022	-0.004	13.469	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.024	0.015	11.154	0.178	0.178	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.016	-0.008	10.133	-0.175	-0.175	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.027	0.012	10.865	0.161	0.161	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.041	-0.018	11.609	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.064	0.032	12.928	0.030	0.030	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.030	0.017	14.740	-0.039	-0.039	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.025	-0.018	13.989	0.059	0.059	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.018	0.004	15.934	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.020	-0.007	12.657	0.035	0.035	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.004	0.002	16.368	-0.059	-0.059	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.897	0.953	17.490	-0.158	-0.158	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.022	0.018	15.900	-0.048	-0.048	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.047	-0.038	19.335	0.007	0.007	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.013	-0.008	20.124	-0.021	-0.021	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.883	0.940	15.735	0.129	0.129	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.025	0.002	16.490	0.002	0.002	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.003	0.024	13.649	-0.120	-0.120	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.001	0.013	14.783	0.114	0.114	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.042	-0.019	14.660	-0.077	-0.077	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.026	-0.019	10.303	0.097	0.097	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.018	0.020	9.697	-0.439	-0.439	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.034	-0.024	10.003	0.194	0.194	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.904	0.952	12.239	0.407	0.407	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.010	-0.022	11.863	0.052	0.052	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.844	0.923	15.799	0.057	0.057	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.019	-0.001	17.397	0.044	0.044	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.883	-0.943	20.253	0.143	0.143	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.042	-0.019	22.171	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.036	0.002	21.664	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.007	-0.011	18.420	0.058	0.058	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.004	-0.001	21.401	-0.021	-0.021	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.849	0.919	20.225	-0.243	-0.243	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.006	0.009	21.085	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.061	-0.014	20.610	0.004	0.004	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.909	0.924	23.389	0.019	0.019	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.064	-0.062	20.377	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.853	0.914	21.894	0.145	0.145	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.007	0.012	17.374	-0.016	-0.016	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.008	-0.007	19.725	0.025	0.025	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.829	0.894	17.095	0.650	0.650	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.047	-0.021	18.336	0.050	0.050	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.056	0.018	21.530	-0.044	-0.044	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.013	0.002	22.186	0.003	0.003	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.014	-0.004	22.974	0.029	0.029	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.026	-0.012	22.712	0.043	0.043	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.020	-0.032	21.253	-0.033	-0.033	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.010	-0.003	14.176	-0.011	-0.011	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.004	0.009	17.926	0.028	0.028	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.019	0.008	11.470	-0.076	-0.076	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.003	0.011	13.059	0.085	0.085	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.063	0.053	9.843	-0.075	-0.075	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.049	-0.005	8.373	-0.058	-0.058	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.065	0.036	4.992	0.352	0.352	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.004	-0.007	3.461	-0.276	0.077	0.002	-0.044	-0.311	0.000
120	A	120	GLY	0	0.050	0.020	6.656	-0.155	-0.155	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.059	-0.014	9.798	-0.216	-0.216	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.011	-0.017	11.127	0.141	0.141	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.076	-0.033	11.286	0.069	0.069	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.030	0.004	13.352	-0.050	-0.050	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.025	-0.012	14.442	-0.016	-0.016	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.002	-0.003	11.521	-0.056	-0.056	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.012	0.018	17.257	-0.027	-0.027	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.021	0.006	15.851	0.022	0.022	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.029	0.008	18.402	0.014	0.014	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.014	0.032	15.712	-0.047	-0.047	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.724	0.818	18.847	0.325	0.325	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.027	0.006	20.943	-0.045	-0.045	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.043	0.010	19.956	-0.037	-0.037	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.009	-0.026	18.069	-0.066	-0.066	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.030	-0.017	15.404	-0.110	-0.110	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.016	-0.010	12.147	0.082	0.082	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.886	0.939	14.670	0.186	0.186	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.010	0.000	12.714	0.039	0.039	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.053	-0.033	12.122	0.088	0.088	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.006	-0.006	6.882	-0.131	-0.131	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.058	0.052	6.799	-0.170	-0.170	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.058	0.018	2.463	-7.892	-5.551	9.781	-3.446	-8.676	-0.011
143	A	143	GLY	0	0.059	0.020	1.749	-10.268	-15.487	13.906	-4.390	-4.296	0.034
144	A	144	SER	0	-0.023	-0.014	3.389	-4.697	-4.733	0.083	1.099	-1.146	0.002
146	A	146	GLY	0	0.045	0.000	2.995	3.230	1.892	-0.069	2.100	-0.693	-0.005
147	A	147	SER	0	-0.026	-0.015	5.737	0.676	0.676	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.033	-0.026	7.839	-0.418	-0.418	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.019	-0.021	11.178	0.146	0.146	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.035	-0.039	14.328	-0.029	-0.029	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.003	-0.013	17.717	0.049	0.049	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.035	-0.011	21.332	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.828	-0.909	23.925	-0.113	-0.113	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.054	0.028	27.510	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.872	-0.926	27.284	-0.016	-0.016	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.018	0.009	24.666	0.002	0.002	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.006	0.005	18.849	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.006	0.012	21.290	-0.018	-0.018	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.044	0.013	15.309	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.002	0.007	16.534	0.008	0.008	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.026	0.013	9.785	-0.057	-0.057	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.030	0.046	7.960	0.078	0.078	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.030	0.012	5.437	-0.642	-0.642	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.036	-0.015	5.048	-1.679	-1.679	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.021	-0.005	4.807	-2.374	-2.491	-0.001	-0.025	0.143	0.000
166	A	166	GLU	-1	-0.810	-0.872	7.122	0.883	0.883	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.016	-0.007	9.331	-0.218	-0.218	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.016	-0.005	12.197	0.159	0.159	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.024	-0.013	13.218	0.067	0.067	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.003	0.010	12.643	0.083	0.083	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.038	-0.004	13.672	0.113	0.113	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.043	-0.031	9.433	-0.222	-0.222	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.056	0.024	10.216	0.186	0.186	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.028	0.000	9.302	-0.592	-0.592	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.036	-0.005	10.560	0.123	0.123	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.749	-0.854	12.476	-0.706	-0.706	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.024	-0.022	12.771	-0.153	-0.153	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.902	-0.934	14.962	-0.406	-0.406	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.004	0.003	12.678	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.024	-0.019	13.597	-0.077	-0.077	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.036	0.004	9.059	-0.021	-0.021	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.049	-0.019	14.327	0.227	0.227	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.037	0.007	15.888	-0.085	-0.085	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.047	-0.022	17.876	-0.032	-0.032	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.017	0.002	13.187	-0.009	-0.009	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.032	0.021	13.181	0.039	0.039	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.670	-0.765	8.174	-2.331	-2.331	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.871	0.933	9.641	1.098	1.098	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.002	0.001	6.518	-0.360	-0.360	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.013	-0.020	9.563	0.299	0.299	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.004	-0.002	13.167	-0.057	-0.057	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.028	0.010	12.150	0.121	0.121	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.015	0.019	15.866	-0.013	-0.013	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.039	0.024	18.036	-0.028	-0.028	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.018	0.011	19.716	0.041	0.041	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.018	-0.003	22.833	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.818	-0.885	22.225	-0.317	-0.317	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.032	-0.041	24.076	0.021	0.021	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.011	-0.008	25.981	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.026	0.000	23.763	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.005	-0.034	28.391	0.017	0.017	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.026	0.012	30.468	0.014	0.014	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.004	-0.012	26.105	0.016	0.016	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.010	0.026	30.275	0.016	0.016	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.001	-0.003	32.165	0.013	0.013	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.028	0.025	31.869	0.011	0.011	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.034	-0.019	31.051	0.007	0.007	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.010	0.004	33.139	0.011	0.011	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.002	-0.028	36.694	0.006	0.006	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.032	0.015	34.058	0.007	0.007	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.005	-0.003	36.074	0.010	0.010	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.005	0.017	37.593	0.007	0.007	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.012	-0.003	37.907	0.006	0.006	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.096	-0.064	36.374	0.012	0.012	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.034	-0.012	39.638	0.006	0.006	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.826	-0.900	38.148	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.852	0.897	41.113	0.011	0.011	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.029	-0.016	39.143	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.004	0.000	39.704	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.006	0.008	43.095	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.010	0.014	45.343	0.004	0.004	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.924	0.951	47.973	0.033	0.033	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.047	-0.016	47.720	0.001	0.001	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.078	0.006	47.343	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.038	-0.039	43.562	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.033	0.024	46.033	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.095	0.047	40.067	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.015	-0.002	41.882	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.812	-0.858	43.368	-0.093	-0.093	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.051	0.021	36.772	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.008	-0.008	38.191	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.023	0.007	38.904	-0.008	-0.008	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.014	-0.010	39.370	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.012	-0.004	35.416	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.025	0.013	35.143	-0.012	-0.012	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.876	0.954	35.366	0.104	0.104	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.017	-0.016	34.766	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.058	-0.016	30.030	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.037	0.011	30.282	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.863	-0.894	28.475	-0.265	-0.265	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.006	0.002	31.496	0.018	0.018	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.027	-0.009	33.989	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.047	0.005	35.088	0.006	0.006	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.004	-0.034	37.565	0.005	0.005	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.854	-0.917	35.590	-0.152	-0.152	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.011	0.004	31.459	0.013	0.013	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.026	-0.015	35.764	0.007	0.007	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.840	-0.910	38.912	-0.101	-0.101	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.063	-0.030	32.664	0.006	0.006	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.028	-0.012	34.890	0.006	0.006	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.034	0.030	37.709	0.008	0.008	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.013	-0.020	38.231	0.007	0.007	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.019	0.017	35.002	0.006	0.006	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.046	-0.023	39.695	0.006	0.006	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.029	-0.017	42.681	0.005	0.005	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.031	-0.010	39.975	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.065	-0.060	41.484	0.004	0.004	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.016	0.022	44.403	0.003	0.003	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.026	0.003	43.618	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.080	0.065	44.124	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.063	0.023	39.890	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.020	-0.013	42.099	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.792	-0.876	44.279	-0.061	-0.061	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.018	0.015	39.366	0.003	0.003	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.058	-0.035	40.095	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.004	0.020	41.158	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.000	-0.013	42.105	0.003	0.003	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.016	-0.002	35.504	0.002	0.002	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.842	0.902	39.359	0.080	0.080	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.892	-0.960	41.260	-0.068	-0.068	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.016	0.004	37.953	0.003	0.003	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.059	-0.020	35.044	0.000	0.000	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.073	-0.035	38.522	0.002	0.002	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.077	-0.041	41.778	0.003	0.003	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.027	0.022	38.355	0.004	0.004	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.034	-0.019	34.847	0.001	0.001	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.044	-0.017	39.023	0.007	0.007	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.011	0.010	38.599	0.004	0.004	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.867	0.942	39.510	0.036	0.036	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.001	-0.013	35.106	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.012	0.007	35.305	0.001	0.001	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.003	0.010	33.363	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.030	-0.005	32.566	0.003	0.003	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.020	-0.016	29.341	0.008	0.008	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.024	0.006	31.562	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.033	-0.006	27.078	-0.008	-0.008	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.002	-0.019	31.655	0.008	0.008	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.801	-0.872	26.807	-0.057	-0.057	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.710	-0.809	25.559	-0.187	-0.187	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.787	-0.877	20.837	-0.226	-0.226	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.046	-0.017	24.719	0.014	0.014	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.007	0.005	25.855	0.004	0.004	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.048	0.003	28.574	0.016	0.016	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.019	0.012	29.172	0.012	0.012	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.697	-0.775	25.963	-0.108	-0.108	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.010	0.001	29.060	0.016	0.016	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.064	0.035	32.298	0.011	0.011	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.889	0.970	26.491	0.092	0.092	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.009	-0.025	28.592	0.019	0.019	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.074	-0.039	31.978	0.010	0.010	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.096	-0.066	35.168	0.004	0.004	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.030	-0.003	33.824	0.004	0.004	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.065	-0.038	31.596	0.003	0.003	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.913	-0.951	29.900	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	522	HOH	0	-0.009	-0.015	24.856	0.000	0.000	0.000	0.000	0.000	0.000
307	A	541	HOH	0	-0.060	-0.049	18.873	0.023	0.023	0.000	0.000	0.000	0.000
308	A	544	HOH	0	-0.007	-0.027	10.849	-0.080	-0.080	0.000	0.000	0.000	0.000
309	A	550	HOH	0	-0.018	-0.022	15.388	0.051	0.051	0.000	0.000	0.000	0.000
310	A	551	HOH	0	-0.047	-0.037	48.406	0.000	0.000	0.000	0.000	0.000	0.000
311	A	568	HOH	0	0.020	-0.004	20.652	0.000	0.000	0.000	0.000	0.000	0.000
312	A	589	HOH	0	-0.038	-0.047	18.572	-0.008	-0.008	0.000	0.000	0.000	0.000
313	A	590	HOH	0	-0.023	-0.037	24.624	0.008	0.008	0.000	0.000	0.000	0.000
314	A	598	HOH	0	-0.005	-0.004	16.167	-0.032	-0.032	0.000	0.000	0.000	0.000
315	A	601	HOH	0	-0.024	-0.019	27.976	0.007	0.007	0.000	0.000	0.000	0.000
316	A	607	HOH	0	0.024	0.001	17.869	-0.018	-0.018	0.000	0.000	0.000	0.000
317	A	613	HOH	0	-0.010	-0.013	24.747	0.005	0.005	0.000	0.000	0.000	0.000
318	A	619	HOH	0	0.001	-0.006	16.032	-0.022	-0.022	0.000	0.000	0.000	0.000
319	A	621	HOH	0	-0.025	-0.037	7.196	-0.292	-0.292	0.000	0.000	0.000	0.000
320	A	622	HOH	0	-0.015	-0.026	14.058	-0.077	-0.077	0.000	0.000	0.000	0.000
321	A	630	HOH	0	-0.014	-0.014	48.639	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	639	HOH	0	-0.019	-0.016	15.477	-0.015	-0.015	0.000	0.000	0.000	0.000
323	A	640	HOH	0	-0.020	-0.041	29.092	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	641	HOH	0	-0.026	-0.024	19.257	0.028	0.028	0.000	0.000	0.000	0.000
325	A	644	HOH	0	-0.001	-0.008	30.368	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	645	HOH	0	-0.013	-0.012	8.243	0.076	0.076	0.000	0.000	0.000	0.000
327	A	647	HOH	0	-0.071	-0.045	20.926	-0.004	-0.004	0.000	0.000	0.000	0.000
328	A	648	HOH	0	-0.002	-0.012	20.094	0.006	0.006	0.000	0.000	0.000	0.000
329	A	657	HOH	0	-0.013	-0.013	26.844	0.004	0.004	0.000	0.000	0.000	0.000
330	A	658	HOH	0	0.005	-0.003	47.532	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	662	HOH	0	-0.023	-0.021	19.077	0.017	0.017	0.000	0.000	0.000	0.000
332	A	667	HOH	0	0.002	0.002	22.707	-0.010	-0.010	0.000	0.000	0.000	0.000
333	A	672	HOH	0	0.016	-0.004	14.454	0.050	0.050	0.000	0.000	0.000	0.000
334	A	678	HOH	0	0.023	0.003	14.618	-0.021	-0.021	0.000	0.000	0.000	0.000
335	A	701	HOH	0	0.013	-0.003	45.295	0.000	0.000	0.000	0.000	0.000	0.000
336	A	711	HOH	0	-0.003	-0.018	45.814	0.000	0.000	0.000	0.000	0.000	0.000
337	A	714	HOH	0	0.028	0.021	22.491	0.003	0.003	0.000	0.000	0.000	0.000
338	A	717	HOH	0	0.006	-0.007	32.433	0.001	0.001	0.000	0.000	0.000	0.000
339	A	720	HOH	0	-0.021	-0.030	12.644	0.064	0.064	0.000	0.000	0.000	0.000
340	A	759	HOH	0	-0.079	-0.063	6.609	0.485	0.485	0.000	0.000	0.000	0.000
341	A	805	HOH	0	-0.007	-0.005	21.676	-0.004	-0.004	0.000	0.000	0.000	0.000
342	A	827	HOH	0	0.036	0.028	44.543	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #305(A:404:T4J )