FMO DATABASE

FMODB ID: ZNY1N

Calculation Name: 3JUY-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3JUY

Chain ID: B

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	238
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3011032.246317
FMO2-HF: Nuclear repulsion	2917558.274404
FMO2-HF: Total energy	-93473.971913
FMO2-MP2: Total energy	-93747.017779

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(B:1:GLN)

Summations of interaction energy for fragment #1(B:1:GLN)

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.
-5.216	-1.181	0.587	-2.036	-2.586	-0.011

Interaction energy analysis for fragmet #1(B:1:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.032 / q_NPA : 0.014

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].
3	B	3	GLN	0	-0.019	-0.006	2.667	-3.227	0.559	0.589	-1.963	-2.413	-0.011
4	B	4	LEU	0	0.007	0.000	4.884	0.091	0.169	-0.001	-0.008	-0.068	0.000
5	B	5	VAL	0	-0.024	-0.016	8.493	0.407	0.407	0.000	0.000	0.000	0.000
6	B	6	GLN	0	0.013	-0.002	10.999	-0.115	-0.115	0.000	0.000	0.000	0.000
7	B	7	SER	0	0.042	0.033	14.475	0.065	0.065	0.000	0.000	0.000	0.000
8	B	8	GLY	0	0.013	-0.001	17.862	0.029	0.029	0.000	0.000	0.000	0.000
9	B	9	ALA	0	-0.030	-0.019	20.044	-0.035	-0.035	0.000	0.000	0.000	0.000
10	B	10	GLU	-1	-0.785	-0.889	22.172	-0.025	-0.025	0.000	0.000	0.000	0.000
11	B	11	VAL	0	0.011	0.015	25.796	-0.006	-0.006	0.000	0.000	0.000	0.000
12	B	12	LYS	1	0.759	0.876	27.443	0.037	0.037	0.000	0.000	0.000	0.000
13	B	13	LYS	1	0.993	1.006	31.341	0.015	0.015	0.000	0.000	0.000	0.000
14	B	14	PRO	0	0.035	0.013	34.420	-0.007	-0.007	0.000	0.000	0.000	0.000
15	B	15	GLY	0	-0.009	0.002	35.946	0.004	0.004	0.000	0.000	0.000	0.000
16	B	16	ALA	0	-0.042	-0.017	33.127	-0.005	-0.005	0.000	0.000	0.000	0.000
17	B	17	SER	0	-0.015	-0.009	30.173	-0.002	-0.002	0.000	0.000	0.000	0.000
18	B	18	VAL	0	-0.020	-0.018	24.523	0.014	0.014	0.000	0.000	0.000	0.000
19	B	19	LYS	1	0.908	0.951	23.283	0.145	0.145	0.000	0.000	0.000	0.000
20	B	20	VAL	0	-0.012	0.007	18.388	0.023	0.023	0.000	0.000	0.000	0.000
21	B	21	SER	0	0.019	0.004	18.337	-0.027	-0.027	0.000	0.000	0.000	0.000
22	B	22	CYS	0	-0.042	-0.013	13.279	-0.017	-0.017	0.000	0.000	0.000	0.000
23	B	23	GLN	0	0.011	0.015	11.487	0.000	0.000	0.000	0.000	0.000	0.000
24	B	24	ALA	0	-0.004	0.007	9.396	-0.062	-0.062	0.000	0.000	0.000	0.000
25	B	25	SER	0	-0.005	-0.010	6.046	0.099	0.099	0.000	0.000	0.000	0.000
26	B	26	GLY	0	0.051	0.024	3.792	-1.307	-1.260	0.000	-0.056	0.009	0.000
27	B	27	TYR	0	0.022	0.002	4.456	0.365	0.489	-0.001	-0.009	-0.114	0.000
28	B	28	ARG	1	0.932	0.974	7.835	0.786	0.786	0.000	0.000	0.000	0.000
29	B	29	PHE	0	0.074	0.026	11.410	0.029	0.029	0.000	0.000	0.000	0.000
30	B	30	SER	0	0.015	-0.003	12.653	-0.008	-0.008	0.000	0.000	0.000	0.000
31	B	31	HIS	0	-0.040	-0.019	14.066	0.119	0.119	0.000	0.000	0.000	0.000
32	B	32	PHE	0	0.021	0.002	11.469	-0.069	-0.069	0.000	0.000	0.000	0.000
33	B	33	THR	0	-0.026	-0.005	14.832	0.035	0.035	0.000	0.000	0.000	0.000
34	B	34	VAL	0	-0.018	-0.001	13.583	-0.124	-0.124	0.000	0.000	0.000	0.000
35	B	35	HIS	0	0.023	-0.009	15.543	0.154	0.154	0.000	0.000	0.000	0.000
36	B	36	TRP	0	-0.013	-0.013	16.473	-0.019	-0.019	0.000	0.000	0.000	0.000
37	B	37	VAL	0	-0.013	-0.015	17.623	0.017	0.017	0.000	0.000	0.000	0.000
38	B	38	ARG	1	0.818	0.909	19.343	0.176	0.176	0.000	0.000	0.000	0.000
39	B	39	GLN	0	-0.043	-0.025	20.659	-0.011	-0.011	0.000	0.000	0.000	0.000
40	B	40	ALA	0	0.025	0.020	22.911	0.026	0.026	0.000	0.000	0.000	0.000
41	B	41	PRO	0	0.013	-0.012	25.868	-0.006	-0.006	0.000	0.000	0.000	0.000
42	B	42	GLY	0	-0.005	0.009	26.526	0.000	0.000	0.000	0.000	0.000	0.000
43	B	43	GLN	0	-0.005	0.003	26.408	-0.011	-0.011	0.000	0.000	0.000	0.000
44	B	44	ARG	1	0.889	0.946	24.745	0.188	0.188	0.000	0.000	0.000	0.000
45	B	45	PHE	0	-0.009	0.000	17.453	0.003	0.003	0.000	0.000	0.000	0.000
46	B	46	GLU	-1	-0.758	-0.861	22.664	-0.179	-0.179	0.000	0.000	0.000	0.000
47	B	47	TRP	0	0.017	0.012	20.516	0.013	0.013	0.000	0.000	0.000	0.000
48	B	48	MET	0	-0.054	-0.025	22.190	0.031	0.031	0.000	0.000	0.000	0.000
49	B	49	GLY	0	0.064	0.011	22.248	0.029	0.029	0.000	0.000	0.000	0.000
50	B	50	TRP	0	-0.067	-0.017	19.625	-0.048	-0.048	0.000	0.000	0.000	0.000
51	B	51	ILE	0	0.007	0.002	19.131	0.050	0.050	0.000	0.000	0.000	0.000
52	B	52	ASN	0	0.040	0.011	19.073	-0.098	-0.098	0.000	0.000	0.000	0.000
53	B	53	PRO	0	-0.011	-0.013	16.719	0.059	0.059	0.000	0.000	0.000	0.000
54	B	54	TYR	0	-0.030	0.002	19.757	0.038	0.038	0.000	0.000	0.000	0.000
55	B	55	ASN	0	0.023	-0.005	21.059	0.026	0.026	0.000	0.000	0.000	0.000
56	B	56	GLY	0	0.000	0.017	23.405	0.031	0.031	0.000	0.000	0.000	0.000
57	B	57	ASN	0	-0.039	-0.014	24.652	0.011	0.011	0.000	0.000	0.000	0.000
58	B	58	LYS	1	0.886	0.930	23.715	0.251	0.251	0.000	0.000	0.000	0.000
59	B	59	GLU	-1	-0.861	-0.915	24.496	-0.277	-0.277	0.000	0.000	0.000	0.000
60	B	60	PHE	0	-0.031	-0.024	25.078	-0.016	-0.016	0.000	0.000	0.000	0.000
61	B	61	SER	0	0.029	0.029	26.694	0.014	0.014	0.000	0.000	0.000	0.000
62	B	62	ALA	0	0.055	0.010	28.306	0.011	0.011	0.000	0.000	0.000	0.000
63	B	63	LYS	1	0.810	0.899	29.623	0.172	0.172	0.000	0.000	0.000	0.000
64	B	64	PHE	0	-0.015	-0.032	27.001	0.012	0.012	0.000	0.000	0.000	0.000
65	B	65	GLN	0	-0.017	0.004	29.816	0.006	0.006	0.000	0.000	0.000	0.000
66	B	66	ASP	-1	-0.835	-0.899	31.048	-0.124	-0.124	0.000	0.000	0.000	0.000
67	B	67	ARG	1	0.715	0.823	31.006	0.128	0.128	0.000	0.000	0.000	0.000
68	B	68	VAL	0	0.008	0.014	25.289	0.006	0.006	0.000	0.000	0.000	0.000
69	B	69	THR	0	0.010	0.014	26.796	-0.010	-0.010	0.000	0.000	0.000	0.000
70	B	70	PHE	0	0.042	0.026	22.098	-0.005	-0.005	0.000	0.000	0.000	0.000
71	B	71	THR	0	-0.013	-0.015	22.508	0.012	0.012	0.000	0.000	0.000	0.000
72	B	72	ALA	0	0.003	-0.014	19.311	-0.033	-0.033	0.000	0.000	0.000	0.000
73	B	73	ASP	-1	-0.813	-0.891	19.510	-0.267	-0.267	0.000	0.000	0.000	0.000
74	B	74	THR	0	-0.002	-0.025	17.316	-0.021	-0.021	0.000	0.000	0.000	0.000
75	B	75	SER	0	-0.090	-0.029	16.740	-0.037	-0.037	0.000	0.000	0.000	0.000
76	B	76	ALA	0	0.059	0.033	16.433	0.005	0.005	0.000	0.000	0.000	0.000
77	B	77	ASN	0	-0.042	-0.009	10.542	0.041	0.041	0.000	0.000	0.000	0.000
78	B	78	THR	0	-0.001	-0.007	13.516	-0.084	-0.084	0.000	0.000	0.000	0.000
79	B	79	ALA	0	-0.005	0.007	15.911	0.034	0.034	0.000	0.000	0.000	0.000
80	B	80	TYR	0	-0.014	-0.032	17.583	0.040	0.040	0.000	0.000	0.000	0.000
81	B	81	MET	0	-0.019	0.011	20.377	-0.007	-0.007	0.000	0.000	0.000	0.000
82	B	82	GLU	-1	-0.833	-0.907	22.197	-0.105	-0.105	0.000	0.000	0.000	0.000
83	B	83	LEU	0	-0.015	-0.002	25.613	-0.008	-0.008	0.000	0.000	0.000	0.000
84	B	84	ARG	1	0.886	0.922	27.939	0.137	0.137	0.000	0.000	0.000	0.000
85	B	85	SER	0	-0.001	-0.006	31.576	-0.006	-0.006	0.000	0.000	0.000	0.000
86	B	86	LEU	0	-0.043	-0.013	28.622	-0.002	-0.002	0.000	0.000	0.000	0.000
87	B	87	ARG	1	1.015	1.015	32.697	0.109	0.109	0.000	0.000	0.000	0.000
88	B	88	SER	0	0.123	0.049	32.700	-0.006	-0.006	0.000	0.000	0.000	0.000
89	B	89	ALA	0	0.002	0.001	31.902	0.001	0.001	0.000	0.000	0.000	0.000
90	B	90	ASP	-1	-0.808	-0.872	28.982	-0.122	-0.122	0.000	0.000	0.000	0.000
91	B	91	THR	0	0.022	0.033	27.697	0.000	0.000	0.000	0.000	0.000	0.000
92	B	92	ALA	0	-0.006	-0.012	24.137	-0.006	-0.006	0.000	0.000	0.000	0.000
93	B	93	VAL	0	-0.019	0.015	18.367	0.015	0.015	0.000	0.000	0.000	0.000
94	B	94	TYR	0	-0.015	-0.036	19.846	-0.048	-0.048	0.000	0.000	0.000	0.000
95	B	95	TYR	0	0.014	0.002	14.556	0.034	0.034	0.000	0.000	0.000	0.000
96	B	97	ALA	0	0.020	-0.012	11.715	-0.016	-0.016	0.000	0.000	0.000	0.000
97	B	98	ARG	1	0.750	0.896	8.804	2.306	2.306	0.000	0.000	0.000	0.000
98	B	99	VAL	0	-0.013	-0.008	11.832	-0.054	-0.054	0.000	0.000	0.000	0.000
99	B	100	GLY	0	0.042	0.011	11.867	-0.222	-0.222	0.000	0.000	0.000	0.000
100	B	101	GLU	-1	-0.862	-0.934	9.781	-1.960	-1.960	0.000	0.000	0.000	0.000
101	B	102	TRP	0	-0.066	-0.022	13.511	0.046	0.046	0.000	0.000	0.000	0.000
102	B	103	GLY	0	0.023	0.011	17.150	-0.021	-0.021	0.000	0.000	0.000	0.000
103	B	104	TRP	0	-0.075	-0.045	18.480	0.040	0.040	0.000	0.000	0.000	0.000
104	B	105	ASP	-1	-0.899	-0.951	21.319	-0.371	-0.371	0.000	0.000	0.000	0.000
105	B	106	ASP	-1	-0.924	-0.938	19.406	-0.659	-0.659	0.000	0.000	0.000	0.000
106	B	107	SER	0	-0.022	-0.036	22.930	0.044	0.044	0.000	0.000	0.000	0.000
107	B	108	PRO	0	-0.008	-0.029	23.761	-0.040	-0.040	0.000	0.000	0.000	0.000
108	B	109	TYR	0	-0.014	-0.018	21.714	0.031	0.031	0.000	0.000	0.000	0.000
109	B	110	ASP	-1	-0.766	-0.828	21.308	-0.479	-0.479	0.000	0.000	0.000	0.000
110	B	111	ASN	0	0.049	0.008	16.222	0.054	0.054	0.000	0.000	0.000	0.000
111	B	112	TYR	0	-0.047	-0.023	16.418	-0.101	-0.101	0.000	0.000	0.000	0.000
112	B	113	TYR	0	0.013	0.026	12.327	0.039	0.039	0.000	0.000	0.000	0.000
113	B	114	MET	0	-0.029	-0.012	13.743	-0.035	-0.035	0.000	0.000	0.000	0.000
114	B	115	ASP	-1	-0.814	-0.899	9.194	-2.410	-2.410	0.000	0.000	0.000	0.000
115	B	116	VAL	0	-0.023	0.000	5.368	-0.268	-0.268	0.000	0.000	0.000	0.000
116	B	117	TRP	0	-0.021	-0.009	8.322	0.364	0.364	0.000	0.000	0.000	0.000
117	B	118	GLY	0	0.048	0.032	8.786	0.065	0.065	0.000	0.000	0.000	0.000
118	B	119	LYS	1	0.892	0.909	8.622	-1.275	-1.275	0.000	0.000	0.000	0.000
119	B	120	GLY	0	0.007	0.018	12.474	0.012	0.012	0.000	0.000	0.000	0.000
120	B	121	THR	0	-0.009	-0.007	15.846	0.063	0.063	0.000	0.000	0.000	0.000
121	B	122	THR	0	0.010	-0.003	18.746	-0.036	-0.036	0.000	0.000	0.000	0.000
122	B	123	VAL	0	0.012	0.018	21.990	0.014	0.014	0.000	0.000	0.000	0.000
123	B	124	ILE	0	0.021	0.004	25.244	-0.010	-0.010	0.000	0.000	0.000	0.000
124	B	125	VAL	0	-0.034	-0.015	28.518	0.004	0.004	0.000	0.000	0.000	0.000
125	B	126	SER	0	-0.022	-0.018	31.670	0.004	0.004	0.000	0.000	0.000	0.000
126	B	127	SER	0	0.025	-0.011	34.739	0.000	0.000	0.000	0.000	0.000	0.000
127	B	128	GLY	0	0.026	0.007	37.080	-0.006	-0.006	0.000	0.000	0.000	0.000
128	B	129	GLY	0	-0.033	-0.022	36.820	-0.005	-0.005	0.000	0.000	0.000	0.000
129	B	130	GLY	0	-0.020	0.007	37.708	0.003	0.003	0.000	0.000	0.000	0.000
130	B	131	GLY	0	0.004	0.007	37.119	-0.001	-0.001	0.000	0.000	0.000	0.000
131	B	142	SER	0	-0.016	-0.025	36.958	0.003	0.003	0.000	0.000	0.000	0.000
132	B	143	GLU	-1	-0.944	-0.960	32.777	-0.186	-0.186	0.000	0.000	0.000	0.000
133	B	144	ILE	0	-0.020	-0.013	29.162	0.005	0.005	0.000	0.000	0.000	0.000
134	B	145	VAL	0	0.024	-0.003	30.479	-0.007	-0.007	0.000	0.000	0.000	0.000
135	B	146	LEU	0	-0.020	-0.004	24.578	0.003	0.003	0.000	0.000	0.000	0.000
136	B	147	THR	0	0.010	0.006	28.510	0.017	0.017	0.000	0.000	0.000	0.000
137	B	148	GLN	0	-0.010	-0.018	22.550	-0.025	-0.025	0.000	0.000	0.000	0.000
138	B	149	ALA	0	-0.008	0.039	27.700	0.021	0.021	0.000	0.000	0.000	0.000
139	B	150	PRO	0	0.099	0.025	27.292	-0.015	-0.015	0.000	0.000	0.000	0.000
140	B	151	GLY	0	0.044	0.021	27.276	-0.010	-0.010	0.000	0.000	0.000	0.000
141	B	152	THR	0	-0.065	-0.043	26.565	0.004	0.004	0.000	0.000	0.000	0.000
142	B	153	LEU	0	0.009	0.016	24.248	0.001	0.001	0.000	0.000	0.000	0.000
143	B	154	SER	0	0.019	-0.002	25.502	0.006	0.006	0.000	0.000	0.000	0.000
144	B	155	LEU	0	-0.003	0.012	24.641	-0.007	-0.007	0.000	0.000	0.000	0.000
145	B	156	SER	0	-0.007	-0.013	26.045	0.020	0.020	0.000	0.000	0.000	0.000
146	B	157	PRO	0	-0.081	-0.053	22.286	-0.012	-0.012	0.000	0.000	0.000	0.000
147	B	158	GLY	0	0.062	0.037	23.533	0.014	0.014	0.000	0.000	0.000	0.000
148	B	159	GLU	-1	-0.868	-0.929	24.988	-0.065	-0.065	0.000	0.000	0.000	0.000
149	B	160	ARG	1	1.011	1.006	24.533	0.162	0.162	0.000	0.000	0.000	0.000
150	B	161	ALA	0	-0.007	0.004	22.086	0.011	0.011	0.000	0.000	0.000	0.000
151	B	162	THR	0	-0.022	-0.015	23.572	-0.022	-0.022	0.000	0.000	0.000	0.000
152	B	163	PHE	0	-0.018	-0.004	20.663	0.017	0.017	0.000	0.000	0.000	0.000
153	B	164	SER	0	0.032	0.010	24.762	-0.014	-0.014	0.000	0.000	0.000	0.000
154	B	165	CYS	0	-0.079	-0.027	19.100	-0.040	-0.040	0.000	0.000	0.000	0.000
155	B	166	ARG	1	0.844	0.890	27.122	0.167	0.167	0.000	0.000	0.000	0.000
156	B	167	SER	0	-0.009	-0.030	28.845	-0.002	-0.002	0.000	0.000	0.000	0.000
157	B	168	SER	0	0.010	0.000	30.560	0.007	0.007	0.000	0.000	0.000	0.000
158	B	169	HIS	0	0.043	0.043	32.446	0.002	0.002	0.000	0.000	0.000	0.000
159	B	170	SER	0	-0.030	-0.009	31.988	-0.007	-0.007	0.000	0.000	0.000	0.000
160	B	171	ILE	0	-0.021	0.003	26.095	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	172	ARG	1	0.949	0.952	28.607	0.196	0.196	0.000	0.000	0.000	0.000
162	B	173	SER	0	0.039	0.025	26.275	0.004	0.004	0.000	0.000	0.000	0.000
163	B	174	ARG	1	0.950	0.978	23.943	0.346	0.346	0.000	0.000	0.000	0.000
164	B	175	ARG	1	0.861	0.939	21.984	0.396	0.396	0.000	0.000	0.000	0.000
165	B	176	VAL	0	-0.008	-0.010	21.829	0.016	0.016	0.000	0.000	0.000	0.000
166	B	177	ALA	0	-0.007	0.001	16.504	-0.041	-0.041	0.000	0.000	0.000	0.000
167	B	178	TRP	0	-0.008	-0.010	16.659	0.085	0.085	0.000	0.000	0.000	0.000
168	B	179	TYR	0	0.002	-0.012	13.291	-0.126	-0.126	0.000	0.000	0.000	0.000
169	B	180	GLN	0	0.013	0.003	11.594	0.037	0.037	0.000	0.000	0.000	0.000
170	B	181	HIS	0	0.011	-0.007	12.808	-0.030	-0.030	0.000	0.000	0.000	0.000
171	B	182	LYS	1	0.917	0.963	12.125	0.012	0.012	0.000	0.000	0.000	0.000
172	B	183	PRO	0	0.028	0.011	14.734	0.043	0.043	0.000	0.000	0.000	0.000
173	B	184	GLY	0	0.007	0.009	16.153	0.044	0.044	0.000	0.000	0.000	0.000
174	B	185	GLN	0	-0.050	-0.027	10.631	0.038	0.038	0.000	0.000	0.000	0.000
175	B	186	ALA	0	0.022	0.007	8.728	-0.097	-0.097	0.000	0.000	0.000	0.000
176	B	187	PRO	0	-0.034	-0.003	10.602	-0.016	-0.016	0.000	0.000	0.000	0.000
177	B	188	ARG	1	0.937	0.968	6.969	1.179	1.179	0.000	0.000	0.000	0.000
178	B	189	LEU	0	0.002	0.015	9.501	0.205	0.205	0.000	0.000	0.000	0.000
179	B	190	VAL	0	-0.033	-0.020	10.261	-0.159	-0.159	0.000	0.000	0.000	0.000
180	B	191	ILE	0	-0.016	-0.009	12.839	-0.031	-0.031	0.000	0.000	0.000	0.000
181	B	192	HIS	0	0.052	0.032	13.438	0.104	0.104	0.000	0.000	0.000	0.000
182	B	193	GLY	0	0.094	0.050	16.582	0.016	0.016	0.000	0.000	0.000	0.000
183	B	194	VAL	0	-0.119	-0.047	19.998	0.046	0.046	0.000	0.000	0.000	0.000
184	B	195	SER	0	-0.018	-0.043	20.241	0.025	0.025	0.000	0.000	0.000	0.000
185	B	196	ASN	0	-0.016	0.008	16.547	0.064	0.064	0.000	0.000	0.000	0.000
186	B	197	ARG	1	0.850	0.933	12.900	0.560	0.560	0.000	0.000	0.000	0.000
187	B	198	ALA	0	0.020	0.021	9.653	-0.019	-0.019	0.000	0.000	0.000	0.000
188	B	199	SER	0	0.071	0.021	7.340	-0.046	-0.046	0.000	0.000	0.000	0.000
189	B	200	GLY	0	0.013	0.000	6.523	-0.484	-0.484	0.000	0.000	0.000	0.000
190	B	201	ILE	0	-0.095	-0.029	7.584	0.235	0.235	0.000	0.000	0.000	0.000
191	B	202	SER	0	0.009	0.007	10.538	0.141	0.141	0.000	0.000	0.000	0.000
192	B	203	ASP	-1	-0.865	-0.958	13.485	-0.377	-0.377	0.000	0.000	0.000	0.000
193	B	204	ARG	1	0.790	0.890	13.964	0.260	0.260	0.000	0.000	0.000	0.000
194	B	205	PHE	0	-0.016	0.001	14.142	0.020	0.020	0.000	0.000	0.000	0.000
195	B	206	SER	0	0.029	0.012	17.450	-0.037	-0.037	0.000	0.000	0.000	0.000
196	B	207	GLY	0	0.015	0.014	19.485	0.019	0.019	0.000	0.000	0.000	0.000
197	B	208	SER	0	-0.024	-0.004	21.139	0.009	0.009	0.000	0.000	0.000	0.000
198	B	209	GLY	0	0.082	0.028	24.416	0.003	0.003	0.000	0.000	0.000	0.000
199	B	210	SER	0	-0.032	-0.020	27.364	-0.009	-0.009	0.000	0.000	0.000	0.000
200	B	211	GLY	0	0.050	0.018	29.611	0.011	0.011	0.000	0.000	0.000	0.000
201	B	212	THR	0	0.024	-0.001	30.880	-0.010	-0.010	0.000	0.000	0.000	0.000
202	B	213	ASP	-1	-0.790	-0.835	30.031	-0.181	-0.181	0.000	0.000	0.000	0.000
203	B	214	PHE	0	-0.004	-0.003	24.692	-0.013	-0.013	0.000	0.000	0.000	0.000
204	B	215	THR	0	0.001	-0.013	25.048	0.013	0.013	0.000	0.000	0.000	0.000
205	B	216	LEU	0	-0.014	0.010	17.675	-0.034	-0.034	0.000	0.000	0.000	0.000
206	B	217	THR	0	-0.021	-0.028	21.001	0.052	0.052	0.000	0.000	0.000	0.000
207	B	218	ILE	0	0.006	0.013	17.907	-0.042	-0.042	0.000	0.000	0.000	0.000
208	B	219	THR	0	-0.043	-0.032	20.559	0.044	0.044	0.000	0.000	0.000	0.000
209	B	220	ARG	1	0.912	0.938	20.170	0.117	0.117	0.000	0.000	0.000	0.000
210	B	221	VAL	0	-0.070	-0.022	20.015	-0.018	-0.018	0.000	0.000	0.000	0.000
211	B	222	GLU	-1	-0.796	-0.872	16.720	-0.034	-0.034	0.000	0.000	0.000	0.000
212	B	223	PRO	0	-0.025	-0.034	18.103	-0.011	-0.011	0.000	0.000	0.000	0.000
213	B	224	GLU	-1	-0.816	-0.901	12.479	-0.028	-0.028	0.000	0.000	0.000	0.000
214	B	225	ASP	-1	-0.772	-0.881	14.112	-0.298	-0.298	0.000	0.000	0.000	0.000
215	B	226	PHE	0	-0.023	0.007	16.179	-0.031	-0.031	0.000	0.000	0.000	0.000
216	B	227	ALA	0	-0.015	-0.013	15.508	0.038	0.038	0.000	0.000	0.000	0.000
217	B	228	LEU	0	-0.033	-0.003	17.506	0.001	0.001	0.000	0.000	0.000	0.000
218	B	229	TYR	0	0.010	-0.016	15.797	-0.071	-0.071	0.000	0.000	0.000	0.000
219	B	230	TYR	0	0.015	0.024	17.992	0.048	0.048	0.000	0.000	0.000	0.000
220	B	232	GLN	0	0.022	-0.009	18.808	-0.027	-0.027	0.000	0.000	0.000	0.000
221	B	233	VAL	0	0.025	0.034	21.535	-0.025	-0.025	0.000	0.000	0.000	0.000
222	B	234	TYR	0	-0.023	-0.009	19.267	0.010	0.010	0.000	0.000	0.000	0.000
223	B	235	GLY	0	0.036	-0.003	22.504	0.015	0.015	0.000	0.000	0.000	0.000
224	B	236	ALA	0	-0.005	0.025	23.120	-0.033	-0.033	0.000	0.000	0.000	0.000
225	B	237	SER	0	0.044	0.013	24.840	-0.013	-0.013	0.000	0.000	0.000	0.000
226	B	238	SER	0	-0.016	-0.004	26.338	0.019	0.019	0.000	0.000	0.000	0.000
227	B	239	TYR	0	-0.050	-0.028	20.716	-0.022	-0.022	0.000	0.000	0.000	0.000
228	B	240	THR	0	-0.031	-0.011	24.142	0.026	0.026	0.000	0.000	0.000	0.000
229	B	241	PHE	0	0.063	0.015	18.294	-0.023	-0.023	0.000	0.000	0.000	0.000
230	B	242	GLY	0	0.018	0.016	23.477	0.030	0.030	0.000	0.000	0.000	0.000
231	B	243	GLN	0	-0.034	-0.034	24.095	-0.021	-0.021	0.000	0.000	0.000	0.000
232	B	244	GLY	0	0.016	0.005	22.702	0.013	0.013	0.000	0.000	0.000	0.000
233	B	245	THR	0	-0.075	-0.041	22.365	0.013	0.013	0.000	0.000	0.000	0.000
234	B	246	LYS	1	0.859	0.918	21.894	0.002	0.002	0.000	0.000	0.000	0.000
235	B	247	LEU	0	0.024	0.021	19.632	0.006	0.006	0.000	0.000	0.000	0.000
236	B	248	GLU	-1	-0.831	-0.896	21.342	0.001	0.001	0.000	0.000	0.000	0.000
237	B	249	ARG	1	0.991	0.995	22.145	-0.094	-0.094	0.000	0.000	0.000	0.000
238	B	250	LYS	1	0.862	0.934	24.717	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:1:GLN)