FMO DATABASE

FMODB ID: 1JLKZ

Calculation Name: 5RER-A-Xray143

Preferred Name:
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Target Type:
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Ligand Name: 1-[(2r)-2-(4-fluorophenyl)morpholin-4-yl]ethan-1-one

ligand 3-letter code: T3J

PDB ID: 5RER

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	-4587735.379376
FMO2-HF: Nuclear repulsion	4461271.231549
FMO2-HF: Total energy	-126464.147826
FMO2-MP2: Total energy	-126819.845573

3D Structure

Snapshot

Ligand structure

T3J

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.
-52.8713	-36.2704	28.3543	-12.9088	-32.0464	-0.0341

Interactive mode: IFIE and PIEDA for fragment #305(A:404:T3J )

Summations of interaction energy for fragment #305(A:404:T3J )

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.
-62.266	-43.04	34.362	-15.976	-37.612	0.037

Interaction energy analysis for fragmet #305(A:404:T3J )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.033 / q_NPA : -0.085

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	0.808	0.888	35.718	-0.033	-0.033	0.000	0.000	0.000	0.000
2	A	2	GLY	0	0.068	0.043	32.919	0.008	0.008	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.017	0.000	27.523	0.003	0.003	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.957	0.973	25.130	-0.064	-0.064	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.908	0.972	20.208	0.088	0.088	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.031	-0.004	22.406	0.023	0.023	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.030	0.025	18.030	-0.028	-0.028	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.006	-0.009	19.595	0.002	0.002	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.023	0.006	19.829	0.036	0.036	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.019	-0.023	16.834	-0.029	-0.029	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.028	0.033	18.266	0.043	0.043	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.870	0.934	20.450	-0.147	-0.147	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.032	0.030	14.449	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.750	-0.859	16.002	0.581	0.581	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.052	-0.009	17.019	0.070	0.070	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.060	-0.022	16.467	-0.065	-0.065	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.043	0.031	10.402	-0.082	-0.082	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.003	-0.004	12.749	-0.059	-0.059	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.028	0.004	10.234	0.248	0.248	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.001	-0.013	9.112	-0.422	-0.422	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.045	0.019	8.448	0.526	0.526	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.045	-0.004	8.853	-0.234	-0.234	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.013	-0.004	9.096	-0.031	-0.031	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.006	-0.011	7.916	0.090	0.090	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.043	0.004	3.433	-0.509	-0.199	0.014	-0.053	-0.271	0.000
26	A	26	THR	0	0.012	-0.013	5.921	-0.086	-0.086	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.080	-0.036	3.075	1.039	1.923	0.033	-0.153	-0.764	0.000
28	A	28	ASN	0	-0.048	-0.032	5.667	-2.375	-2.375	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.033	0.013	7.981	-0.318	-0.318	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.002	0.000	11.024	0.083	0.083	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.019	-0.015	13.914	-0.064	-0.064	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.000	0.003	17.297	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.779	-0.873	20.141	0.147	0.147	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.875	-0.923	22.488	0.219	0.219	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.019	0.018	18.057	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.007	-0.012	13.462	0.029	0.029	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.042	-0.023	14.056	-0.060	-0.060	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.017	0.003	8.822	0.201	0.201	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.049	0.032	5.944	-0.098	-0.098	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.840	0.898	7.628	0.831	0.831	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.016	-0.021	2.133	-7.902	-5.118	5.918	-2.539	-6.163	0.014
42	A	42	VAL	0	-0.007	-0.003	5.191	0.549	0.549	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.034	-0.030	6.146	-0.067	-0.067	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.088	-0.031	6.319	-0.271	-0.271	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.032	0.013	6.064	0.025	0.025	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.008	-0.020	4.954	0.153	0.153	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.892	-0.963	6.150	-0.797	-0.797	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.753	-0.841	8.966	0.163	0.163	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.032	-0.004	2.620	-2.228	-1.197	4.098	-1.134	-3.995	0.009
50	A	50	LEU	0	-0.007	0.018	5.032	0.443	0.534	-0.001	-0.004	-0.086	0.000
51	A	51	ASN	0	-0.089	-0.062	7.156	0.070	0.070	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.041	0.063	6.436	-0.111	-0.111	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.007	-0.009	9.552	-0.044	-0.044	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.039	-0.033	5.511	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.825	-0.905	12.222	0.008	0.008	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.818	-0.881	15.935	0.032	0.032	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.052	-0.039	11.242	0.007	0.007	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.018	-0.011	13.886	0.032	0.032	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.011	0.024	15.839	0.013	0.013	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.828	0.915	16.381	-0.062	-0.062	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.850	0.952	11.357	-0.271	-0.271	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.025	0.011	16.752	-0.035	-0.035	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.032	0.020	17.406	0.033	0.033	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.063	0.050	17.781	0.043	0.043	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.018	-0.011	14.935	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.018	0.016	11.383	0.051	0.051	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.024	-0.016	13.215	-0.063	-0.063	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.020	0.008	12.986	0.170	0.170	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.044	-0.017	14.626	-0.130	-0.130	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.073	0.036	15.050	0.154	0.154	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.018	0.011	17.162	-0.097	-0.097	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.027	-0.016	17.635	0.145	0.145	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.013	-0.004	19.994	-0.066	-0.066	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.020	0.003	16.130	0.076	0.076	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.002	-0.003	18.240	-0.059	-0.059	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.886	0.943	19.469	-0.239	-0.239	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.024	0.022	16.603	-0.016	-0.016	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.064	-0.042	20.057	-0.023	-0.023	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.013	-0.014	20.909	-0.033	-0.033	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.015	0.004	16.401	0.030	0.030	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.010	0.013	17.597	-0.032	-0.032	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.003	0.024	12.988	0.012	0.012	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.022	-0.007	14.846	0.045	0.045	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.060	-0.027	13.199	-0.048	-0.048	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.034	-0.019	7.950	0.118	0.118	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.011	0.009	9.141	-0.221	-0.221	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.027	-0.020	10.701	0.058	0.058	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.902	0.959	13.355	0.051	0.051	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.001	-0.018	12.711	-0.016	-0.016	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.867	0.942	16.867	-0.163	-0.163	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.010	-0.009	18.636	0.017	0.017	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.877	-0.942	21.381	0.260	0.260	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.050	-0.019	23.771	-0.024	-0.024	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.050	0.007	23.400	0.022	0.022	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.000	-0.013	19.917	0.003	0.003	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.015	0.006	22.956	-0.027	-0.027	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.872	0.931	21.367	-0.484	-0.484	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.039	0.029	22.149	0.017	0.017	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.065	-0.011	20.969	-0.022	-0.022	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.906	0.920	23.932	-0.103	-0.103	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.093	-0.075	20.935	0.003	0.003	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.942	0.972	22.025	-0.019	-0.019	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.010	0.011	18.034	0.003	0.003	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.002	-0.009	19.259	0.005	0.005	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.824	0.889	14.603	0.449	0.449	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.035	-0.014	16.303	0.041	0.041	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.051	0.014	19.528	-0.057	-0.057	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.019	0.005	19.737	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.007	-0.006	20.325	0.037	0.037	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.059	-0.027	20.300	0.036	0.036	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.005	-0.031	18.764	-0.045	-0.045	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.001	0.007	12.039	0.012	0.012	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.028	0.020	15.944	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.009	0.009	9.177	-0.038	-0.038	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.001	0.016	11.864	0.030	0.030	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.062	0.047	8.267	0.090	0.090	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.050	-0.008	7.720	-0.431	-0.431	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.056	0.032	5.673	1.205	1.205	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.002	-0.008	7.501	-0.695	-0.695	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.050	0.021	9.075	-0.555	-0.555	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.047	-0.014	11.050	-0.472	-0.472	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.000	-0.024	11.440	0.311	0.311	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.073	-0.033	10.681	-0.051	-0.051	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.030	0.004	12.610	-0.166	-0.166	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.027	-0.012	12.819	0.080	0.080	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.006	-0.007	8.661	-0.139	-0.139	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.020	-0.003	14.958	0.020	0.020	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.027	0.002	13.095	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.041	0.016	15.753	0.047	0.047	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.016	0.036	13.639	-0.103	-0.103	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.716	0.819	15.612	0.431	0.431	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.039	0.008	17.890	-0.027	-0.027	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.040	0.017	16.382	-0.033	-0.033	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.002	-0.025	14.424	-0.054	-0.054	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.006	-0.005	11.836	-0.133	-0.133	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.011	-0.002	9.290	0.154	0.154	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.895	0.941	11.314	0.225	0.225	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.007	0.004	9.298	0.139	0.139	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.047	-0.034	9.257	0.027	0.027	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.003	-0.007	3.992	0.005	0.146	-0.001	-0.041	-0.099	0.000
141	A	141	LEU	0	0.060	0.048	5.616	-0.823	-0.823	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.047	0.013	3.071	-3.112	0.140	0.396	-1.307	-2.341	-0.002
143	A	143	GLY	0	0.032	0.017	1.863	-7.194	-11.877	11.870	-3.512	-3.674	0.034
144	A	144	SER	0	0.023	0.008	2.724	-7.200	-5.568	1.359	-0.167	-2.824	-0.007
146	A	146	GLY	0	0.036	0.010	3.106	3.681	2.720	0.172	1.680	-0.892	0.001
147	A	147	SER	0	-0.044	-0.026	5.749	-0.240	-0.240	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.028	-0.016	7.578	-0.708	-0.708	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.013	-0.023	10.539	0.088	0.088	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.028	-0.041	12.930	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.023	0.004	16.597	0.010	0.010	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.040	-0.014	20.201	0.016	0.016	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.911	-0.951	22.982	0.011	0.011	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.071	0.033	26.559	0.006	0.006	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.862	-0.919	27.062	0.114	0.114	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.045	-0.008	25.279	0.014	0.014	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.020	0.011	18.540	-0.014	-0.014	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.007	0.004	20.693	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.085	0.036	15.071	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.013	0.020	15.241	0.002	0.002	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.032	0.016	7.233	-0.012	-0.012	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.031	0.043	8.207	0.313	0.313	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.011	-0.010	2.533	-1.897	-0.954	0.794	-0.669	-1.069	-0.003
164	A	164	HIS	0	-0.024	-0.019	4.220	-0.651	-0.308	-0.001	-0.071	-0.271	0.000
165	A	165	MET	0	-0.046	0.004	2.539	-12.791	-7.602	1.788	-2.565	-4.412	-0.010
166	A	166	GLU	-1	-0.802	-0.855	4.158	-1.435	-0.931	0.005	-0.072	-0.437	0.000
167	A	167	LEU	0	-0.001	0.008	5.813	0.463	0.463	0.000	0.000	0.000	0.000
168	A	168	PRO	0	-0.015	-0.017	7.213	-0.078	-0.078	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.015	-0.015	9.497	0.021	0.021	0.000	0.000	0.000	0.000
170	A	170	GLY	0	-0.004	0.007	9.451	0.139	0.139	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.005	0.021	10.340	0.161	0.161	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.057	-0.038	5.708	-0.137	-0.137	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.052	0.019	6.999	0.567	0.567	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.022	-0.006	6.898	-1.359	-1.359	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.042	-0.009	8.605	0.272	0.272	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.712	-0.844	11.063	-0.388	-0.388	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.026	-0.022	13.350	-0.089	-0.089	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.907	-0.931	15.411	-0.058	-0.058	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.024	0.023	11.976	0.033	0.033	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.020	-0.027	11.474	-0.068	-0.068	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.054	0.020	4.907	0.016	0.016	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.056	-0.011	11.055	0.252	0.252	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.053	0.016	11.805	-0.140	-0.140	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.062	-0.030	12.857	0.002	0.002	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.039	-0.013	7.651	0.054	0.054	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.025	0.009	6.659	-0.033	-0.033	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.689	-0.785	3.417	-0.784	-0.477	0.008	-0.065	-0.250	0.000
188	A	188	ARG	1	0.893	0.956	3.608	-0.367	0.172	0.027	-0.211	-0.355	0.001
189	A	189	GLN	0	0.008	0.026	2.378	-5.545	-1.687	1.824	-1.926	-3.756	-0.004
190	A	190	THR	0	-0.006	-0.012	3.573	-1.531	-1.124	0.055	-0.099	-0.363	0.001
191	A	191	ALA	0	0.027	0.005	6.225	0.087	0.087	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.031	0.029	5.056	-0.317	-0.289	-0.001	-0.001	-0.026	0.000
193	A	193	ALA	0	-0.009	-0.001	9.326	-0.151	-0.151	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.049	0.036	12.526	0.020	0.020	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.006	0.008	14.192	0.052	0.052	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.006	-0.015	17.787	-0.035	-0.035	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.800	-0.880	18.676	-0.419	-0.419	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.045	-0.037	20.562	0.014	0.014	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.002	-0.005	22.650	-0.015	-0.015	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.034	-0.006	20.765	0.010	0.010	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.029	-0.025	25.301	0.016	0.016	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.002	-0.002	27.612	0.014	0.014	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.001	-0.017	23.227	0.027	0.027	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.006	0.020	27.191	0.015	0.015	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.005	0.002	29.017	0.013	0.013	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.023	0.023	28.983	0.011	0.011	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.003	0.001	28.017	0.009	0.009	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.008	0.011	30.131	0.008	0.008	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.003	-0.035	33.585	0.006	0.006	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.019	0.007	31.194	0.008	0.008	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.013	0.007	33.194	0.009	0.009	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.008	0.016	34.582	0.007	0.007	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.013	-0.002	35.231	0.006	0.006	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.064	-0.037	33.840	0.013	0.013	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.015	-0.003	36.905	0.003	0.003	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.838	-0.915	35.194	-0.024	-0.024	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.861	0.906	37.991	0.010	0.010	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.032	-0.012	36.095	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.004	-0.002	36.459	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.024	-0.006	39.832	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.012	0.012	41.962	0.005	0.005	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.924	0.953	44.333	0.036	0.036	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.050	-0.022	44.406	0.002	0.002	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.080	0.010	44.196	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.034	-0.036	40.398	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.034	0.029	42.869	0.002	0.002	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.095	0.042	37.107	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.009	0.009	38.600	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.818	-0.869	39.629	-0.085	-0.085	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.025	0.005	33.697	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.024	0.000	34.837	-0.010	-0.010	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.033	0.002	35.183	-0.009	-0.009	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.008	-0.003	36.133	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.012	-0.002	32.259	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.022	0.006	31.366	-0.012	-0.012	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.876	0.958	31.309	0.114	0.114	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.015	-0.020	31.333	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.036	-0.011	26.375	-0.010	-0.010	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.034	0.012	26.822	-0.011	-0.011	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.839	-0.872	25.172	-0.240	-0.240	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.026	0.000	28.221	0.015	0.015	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.005	-0.001	30.710	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.003	-0.038	31.865	0.005	0.005	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.008	-0.031	34.584	0.001	0.001	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.807	-0.876	32.773	-0.099	-0.099	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.017	0.008	28.828	0.010	0.010	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.004	0.001	32.975	0.006	0.006	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.859	-0.904	36.162	-0.058	-0.058	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.014	-0.003	30.251	0.008	0.008	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.010	0.000	32.068	0.006	0.006	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.034	0.027	35.000	0.006	0.006	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.047	-0.037	35.923	0.004	0.004	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.021	0.020	32.355	0.005	0.005	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.030	-0.013	37.071	0.003	0.003	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.035	-0.016	40.004	0.002	0.002	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.035	-0.010	37.581	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.048	-0.053	38.679	0.002	0.002	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.005	0.015	41.741	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.018	0.005	40.603	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.062	0.046	41.173	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.035	0.003	36.949	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.005	-0.005	38.908	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.757	-0.835	41.181	-0.050	-0.050	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.021	0.017	36.319	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.058	-0.033	36.962	-0.006	-0.006	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.008	0.002	38.023	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.002	-0.003	38.985	0.001	0.001	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.010	0.004	32.222	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.871	0.917	36.102	0.072	0.072	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.887	-0.952	37.874	-0.075	-0.075	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.011	0.006	34.725	0.000	0.000	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.066	-0.024	31.783	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.087	-0.046	35.080	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.075	-0.041	38.409	0.002	0.002	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.018	0.018	35.192	0.002	0.002	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.015	-0.010	31.709	0.007	0.007	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.052	-0.019	36.133	0.010	0.010	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.014	0.010	36.042	0.005	0.005	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.851	0.935	36.621	0.059	0.059	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.011	-0.005	32.384	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.034	-0.001	32.333	0.005	0.005	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.011	-0.001	30.348	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.035	-0.011	29.638	0.002	0.002	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.016	-0.023	26.348	0.000	0.000	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.012	-0.005	28.767	0.003	0.003	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.050	-0.018	24.386	-0.008	-0.008	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.004	-0.011	28.481	0.011	0.011	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.766	-0.830	23.608	-0.119	-0.119	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.718	-0.808	22.295	-0.227	-0.227	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.796	-0.883	17.683	-0.309	-0.309	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.042	-0.010	21.806	0.023	0.023	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.051	0.029	23.345	0.000	0.000	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.041	-0.004	25.956	0.015	0.015	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.024	0.015	27.048	0.012	0.012	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.737	-0.801	23.453	-0.054	-0.054	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.003	0.007	26.650	0.015	0.015	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.042	0.022	29.647	0.010	0.010	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.896	0.937	24.053	0.015	0.015	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.004	-0.026	26.335	0.014	0.014	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.091	-0.052	29.733	0.006	0.006	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.032	-0.011	32.960	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.045	-0.004	31.817	0.004	0.004	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.063	-0.036	29.907	0.005	0.005	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.919	-0.951	28.801	0.093	0.093	0.000	0.000	0.000	0.000
306	A	502	HOH	0	-0.016	-0.037	22.026	0.003	0.003	0.000	0.000	0.000	0.000
307	A	509	HOH	0	-0.021	-0.026	45.696	0.000	0.000	0.000	0.000	0.000	0.000
308	A	511	HOH	0	-0.010	-0.028	22.029	0.005	0.005	0.000	0.000	0.000	0.000
309	A	513	HOH	0	-0.049	-0.040	45.390	0.000	0.000	0.000	0.000	0.000	0.000
310	A	514	HOH	0	-0.017	-0.024	17.799	0.028	0.028	0.000	0.000	0.000	0.000
311	A	515	HOH	0	-0.050	-0.046	12.410	0.012	0.012	0.000	0.000	0.000	0.000
312	A	517	HOH	0	-0.033	-0.023	20.963	-0.005	-0.005	0.000	0.000	0.000	0.000
313	A	519	HOH	0	-0.027	-0.026	11.164	0.023	0.023	0.000	0.000	0.000	0.000
314	A	522	HOH	0	-0.012	-0.032	10.564	-0.056	-0.056	0.000	0.000	0.000	0.000
315	A	528	HOH	0	-0.025	-0.022	21.195	0.010	0.010	0.000	0.000	0.000	0.000
316	A	532	HOH	0	-0.034	-0.026	18.827	-0.010	-0.010	0.000	0.000	0.000	0.000
317	A	535	HOH	0	-0.059	-0.055	21.073	0.006	0.006	0.000	0.000	0.000	0.000
318	A	536	HOH	0	-0.038	-0.027	5.338	-1.128	-1.128	0.000	0.000	0.000	0.000
319	A	550	HOH	0	-0.011	-0.005	21.468	-0.008	-0.008	0.000	0.000	0.000	0.000
320	A	556	HOH	0	-0.005	-0.002	12.733	0.025	0.025	0.000	0.000	0.000	0.000
321	A	559	HOH	0	-0.015	-0.012	13.422	-0.009	-0.009	0.000	0.000	0.000	0.000
322	A	563	HOH	0	0.005	0.003	38.602	0.001	0.001	0.000	0.000	0.000	0.000
323	A	564	HOH	0	-0.001	-0.005	4.558	-0.453	-0.280	0.003	-0.025	-0.152	0.000
324	A	567	HOH	0	-0.044	-0.050	15.400	-0.029	-0.029	0.000	0.000	0.000	0.000
325	A	569	HOH	0	0.002	-0.008	22.361	0.002	0.002	0.000	0.000	0.000	0.000
326	A	571	HOH	0	-0.028	-0.053	25.960	0.000	0.000	0.000	0.000	0.000	0.000
327	A	572	HOH	0	-0.060	-0.049	18.140	0.006	0.006	0.000	0.000	0.000	0.000
328	A	573	HOH	0	-0.006	-0.003	18.637	-0.005	-0.005	0.000	0.000	0.000	0.000
329	A	574	HOH	0	-0.021	-0.034	21.990	0.011	0.011	0.000	0.000	0.000	0.000
330	A	576	HOH	0	-0.026	-0.039	17.204	-0.014	-0.014	0.000	0.000	0.000	0.000
331	A	579	HOH	0	0.014	0.005	10.754	-0.032	-0.032	0.000	0.000	0.000	0.000
332	A	583	HOH	0	-0.025	-0.022	20.418	0.004	0.004	0.000	0.000	0.000	0.000
333	A	585	HOH	0	0.007	-0.004	17.708	-0.005	-0.005	0.000	0.000	0.000	0.000
334	A	586	HOH	0	-0.036	-0.028	3.453	-0.705	-0.193	0.014	-0.228	-0.297	-0.001
335	A	588	HOH	0	0.005	-0.013	17.821	0.020	0.020	0.000	0.000	0.000	0.000
336	A	589	HOH	0	-0.071	-0.046	20.479	-0.019	-0.019	0.000	0.000	0.000	0.000
337	A	593	HOH	0	-0.007	-0.017	14.656	0.018	0.018	0.000	0.000	0.000	0.000
338	A	605	HOH	0	0.008	0.000	25.075	0.007	0.007	0.000	0.000	0.000	0.000
339	A	607	HOH	0	-0.031	-0.025	26.413	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	613	HOH	0	-0.013	-0.012	24.517	0.007	0.007	0.000	0.000	0.000	0.000
341	A	621	HOH	0	-0.022	-0.031	10.704	-0.130	-0.130	0.000	0.000	0.000	0.000
342	A	625	HOH	0	-0.010	-0.012	45.626	0.000	0.000	0.000	0.000	0.000	0.000
343	A	632	HOH	0	0.005	-0.003	44.220	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	633	HOH	0	-0.039	-0.029	38.648	0.001	0.001	0.000	0.000	0.000	0.000
345	A	635	HOH	0	0.036	0.015	10.919	0.010	0.010	0.000	0.000	0.000	0.000
346	A	637	HOH	0	-0.026	-0.025	5.734	0.339	0.339	0.000	0.000	0.000	0.000
347	A	655	HOH	0	-0.006	-0.014	19.038	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	658	HOH	0	-0.002	-0.004	27.636	0.004	0.004	0.000	0.000	0.000	0.000
349	A	664	HOH	0	-0.011	-0.016	13.612	-0.018	-0.018	0.000	0.000	0.000	0.000
350	A	668	HOH	0	-0.002	-0.019	42.434	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	673	HOH	0	0.008	-0.001	42.066	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	691	HOH	0	-0.016	-0.018	2.434	-5.650	-4.920	5.792	-2.209	-4.313	0.005
353	A	696	HOH	0	-0.017	-0.038	3.060	-1.177	-0.589	0.061	-0.303	-0.346	0.001
354	A	699	HOH	0	-0.007	-0.029	7.999	0.078	0.078	0.000	0.000	0.000	0.000
355	A	706	HOH	0	0.001	-0.011	3.114	-0.303	0.251	0.135	-0.293	-0.396	-0.002
356	A	721	HOH	0	-0.007	-0.014	42.454	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	740	HOH	0	0.007	0.004	41.308	0.000	0.000	0.000	0.000	0.000	0.000
358	A	755	HOH	0	0.006	0.004	25.274	0.002	0.002	0.000	0.000	0.000	0.000
359	A	756	HOH	0	-0.008	-0.022	10.754	-0.017	-0.017	0.000	0.000	0.000	0.000
360	A	776	HOH	0	-0.023	-0.025	4.321	-0.254	-0.184	0.000	-0.009	-0.060	0.000
361	A	778	HOH	0	-0.034	-0.036	20.045	0.004	0.004	0.000	0.000	0.000	0.000
362	A	791	HOH	0	-0.024	-0.026	25.754	0.009	0.009	0.000	0.000	0.000	0.000
363	A	821	HOH	0	0.029	0.027	28.087	0.008	0.008	0.000	0.000	0.000	0.000
364	A	831	HOH	0	0.020	0.014	41.070	0.000	0.000	0.000	0.000	0.000	0.000
365	A	837	HOH	0	-0.010	-0.010	43.310	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #305(A:404:T3J )