FMO DATABASE

FMODB ID: JLZV9

Calculation Name: 3DEL-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DEL

Chain ID: B

ChEMBL ID:

UniProt ID: O84385

Base Structure: X-ray

Registration Date: 2023-09-20

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	OptH
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	232
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2792332.85424
FMO2-HF: Nuclear repulsion	2702115.265344
FMO2-HF: Total energy	-90217.588896
FMO2-MP2: Total energy	-90485.470421

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:34:GLU)

Summations of interaction energy for fragment #1(B:34:GLU)

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.
16.407	18.473	8	-4.254	-5.811	0.024

Interaction energy analysis for fragmet #1(B:34:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.911 / q_NPA : -0.986

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	36	PHE	0	0.013	0.017	3.643	5.715	8.611	0.034	-1.403	-1.526	0.000
4	B	37	ILE	0	-0.005	-0.007	4.917	-6.672	-6.525	-0.001	-0.005	-0.141	0.000
5	B	38	VAL	0	0.007	-0.005	8.043	-1.726	-1.726	0.000	0.000	0.000	0.000
6	B	39	GLY	0	-0.001	0.006	11.703	-0.578	-0.578	0.000	0.000	0.000	0.000
7	B	40	THR	0	0.006	-0.032	14.467	-1.264	-1.264	0.000	0.000	0.000	0.000
8	B	41	ASN	0	0.022	0.011	17.962	-0.583	-0.583	0.000	0.000	0.000	0.000
9	B	42	ALA	0	0.026	0.021	21.120	-0.437	-0.437	0.000	0.000	0.000	0.000
10	B	43	THR	0	-0.064	-0.057	22.776	-0.536	-0.536	0.000	0.000	0.000	0.000
11	B	44	TYR	0	-0.076	-0.043	25.604	-0.425	-0.425	0.000	0.000	0.000	0.000
12	B	45	PRO	0	0.028	0.029	26.652	0.369	0.369	0.000	0.000	0.000	0.000
13	B	46	PRO	0	0.027	0.015	28.034	-0.250	-0.250	0.000	0.000	0.000	0.000
14	B	47	PHE	0	-0.029	-0.009	23.640	0.381	0.381	0.000	0.000	0.000	0.000
15	B	48	GLH	0	-0.062	-0.061	21.261	0.459	0.459	0.000	0.000	0.000	0.000
16	B	49	PHE	0	-0.023	-0.012	23.311	-0.555	-0.555	0.000	0.000	0.000	0.000
17	B	50	VAL	0	0.053	0.037	23.265	0.462	0.462	0.000	0.000	0.000	0.000
18	B	51	ASP	-1	-0.771	-0.879	24.097	12.421	12.421	0.000	0.000	0.000	0.000
19	B	52	LYS	1	0.920	0.924	26.526	-10.007	-10.007	0.000	0.000	0.000	0.000
20	B	53	ARG	1	0.868	0.939	23.778	-12.724	-12.724	0.000	0.000	0.000	0.000
21	B	54	GLY	0	-0.039	-0.008	24.207	0.134	0.134	0.000	0.000	0.000	0.000
22	B	55	GLU	-1	-0.935	-0.962	18.478	17.289	17.289	0.000	0.000	0.000	0.000
23	B	56	VAL	0	-0.016	-0.005	18.660	-0.656	-0.656	0.000	0.000	0.000	0.000
24	B	57	VAL	0	-0.018	-0.010	19.793	0.632	0.632	0.000	0.000	0.000	0.000
25	B	58	GLY	0	0.048	0.003	21.918	-0.193	-0.193	0.000	0.000	0.000	0.000
26	B	59	PHE	0	0.026	0.008	21.393	0.731	0.731	0.000	0.000	0.000	0.000
27	B	60	ASP	-1	-0.692	-0.835	19.346	15.496	15.496	0.000	0.000	0.000	0.000
28	B	61	ILE	0	-0.066	-0.018	16.768	1.334	1.334	0.000	0.000	0.000	0.000
29	B	62	ASP	-1	-0.803	-0.905	16.407	15.690	15.690	0.000	0.000	0.000	0.000
30	B	63	LEU	0	-0.004	0.006	17.044	0.570	0.570	0.000	0.000	0.000	0.000
31	B	64	ALA	0	0.005	-0.011	13.661	0.903	0.903	0.000	0.000	0.000	0.000
32	B	65	ARG	1	0.943	0.979	12.310	-18.016	-18.016	0.000	0.000	0.000	0.000
33	B	66	GLU	-1	-0.862	-0.931	12.271	17.451	17.451	0.000	0.000	0.000	0.000
34	B	67	ILE	0	-0.004	-0.006	11.573	0.560	0.560	0.000	0.000	0.000	0.000
35	B	68	SER	0	-0.102	-0.058	8.260	1.381	1.381	0.000	0.000	0.000	0.000
36	B	69	ASN	0	0.029	0.008	8.364	2.942	2.942	0.000	0.000	0.000	0.000
37	B	70	LYS	1	0.767	0.871	10.314	-16.098	-16.098	0.000	0.000	0.000	0.000
38	B	71	LEU	0	-0.083	-0.034	7.963	0.554	0.554	0.000	0.000	0.000	0.000
39	B	72	GLY	0	-0.010	0.015	7.040	2.204	2.204	0.000	0.000	0.000	0.000
40	B	73	LYS	1	0.827	0.914	1.983	-71.020	-72.503	7.969	-2.728	-3.758	0.024
41	B	74	THR	0	0.005	0.005	3.801	-5.340	-4.883	-0.001	-0.118	-0.338	0.000
42	B	75	LEU	0	-0.008	-0.005	5.593	5.066	5.066	0.000	0.000	0.000	0.000
43	B	76	ASP	-1	-0.900	-0.953	7.343	35.363	35.363	0.000	0.000	0.000	0.000
44	B	77	VAL	0	0.021	0.015	9.347	0.631	0.631	0.000	0.000	0.000	0.000
45	B	78	ARG	1	0.886	0.938	7.201	-35.746	-35.746	0.000	0.000	0.000	0.000
46	B	79	GLU	-1	-0.897	-0.951	13.777	15.495	15.495	0.000	0.000	0.000	0.000
47	B	80	PHE	0	-0.045	-0.022	13.548	0.329	0.329	0.000	0.000	0.000	0.000
48	B	81	SER	0	0.047	0.018	19.149	-0.467	-0.467	0.000	0.000	0.000	0.000
49	B	82	PHE	0	0.023	-0.006	21.524	0.538	0.538	0.000	0.000	0.000	0.000
50	B	83	ASP	-1	-0.912	-0.961	22.288	13.422	13.422	0.000	0.000	0.000	0.000
51	B	84	ALA	0	0.016	0.016	20.245	0.091	0.091	0.000	0.000	0.000	0.000
52	B	85	LEU	0	-0.042	-0.003	17.066	1.106	1.106	0.000	0.000	0.000	0.000
53	B	86	ILE	0	0.033	0.009	16.872	1.122	1.122	0.000	0.000	0.000	0.000
54	B	87	LEU	0	0.008	0.004	17.623	0.637	0.637	0.000	0.000	0.000	0.000
55	B	88	ASN	0	-0.010	-0.029	14.240	1.679	1.679	0.000	0.000	0.000	0.000
56	B	89	LEU	0	-0.023	0.014	12.400	1.668	1.668	0.000	0.000	0.000	0.000
57	B	90	LYS	1	0.856	0.917	13.232	-13.884	-13.884	0.000	0.000	0.000	0.000
58	B	91	GLN	0	-0.038	-0.018	14.482	0.495	0.495	0.000	0.000	0.000	0.000
59	B	92	HIS	0	-0.081	-0.036	9.322	1.926	1.926	0.000	0.000	0.000	0.000
60	B	93	ARG	1	0.921	0.977	8.881	-17.693	-17.693	0.000	0.000	0.000	0.000
61	B	94	ILE	0	-0.055	-0.013	9.262	1.946	1.946	0.000	0.000	0.000	0.000
62	B	95	ASP	-1	-0.803	-0.892	5.557	52.782	52.831	-0.001	0.000	-0.048	0.000
63	B	96	ALA	0	-0.011	-0.014	8.792	-2.307	-2.307	0.000	0.000	0.000	0.000
64	B	97	VAL	0	-0.017	0.004	12.185	0.263	0.263	0.000	0.000	0.000	0.000
65	B	98	ILE	0	0.013	0.015	14.632	-0.585	-0.585	0.000	0.000	0.000	0.000
66	B	99	THR	0	-0.032	-0.021	17.566	0.164	0.164	0.000	0.000	0.000	0.000
67	B	100	GLY	0	0.116	0.071	20.711	-0.638	-0.638	0.000	0.000	0.000	0.000
68	B	101	MET	0	-0.077	-0.035	20.863	-0.503	-0.503	0.000	0.000	0.000	0.000
69	B	102	SER	0	0.019	0.025	23.697	-0.108	-0.108	0.000	0.000	0.000	0.000
70	B	103	ILE	0	0.050	0.021	23.770	0.363	0.363	0.000	0.000	0.000	0.000
71	B	104	THR	0	0.034	0.017	26.090	-0.357	-0.357	0.000	0.000	0.000	0.000
72	B	105	PRO	0	0.092	0.034	27.283	0.499	0.499	0.000	0.000	0.000	0.000
73	B	106	SER	0	-0.049	-0.024	28.535	0.259	0.259	0.000	0.000	0.000	0.000
74	B	107	ARG	1	0.907	0.931	23.570	-12.417	-12.417	0.000	0.000	0.000	0.000
75	B	108	LEU	0	0.016	0.008	23.327	0.569	0.569	0.000	0.000	0.000	0.000
76	B	109	LYS	1	0.923	0.976	24.367	-10.415	-10.415	0.000	0.000	0.000	0.000
77	B	110	GLU	-1	-0.909	-0.938	22.434	13.119	13.119	0.000	0.000	0.000	0.000
78	B	111	ILE	0	-0.112	-0.052	18.458	0.897	0.897	0.000	0.000	0.000	0.000
79	B	112	LEU	0	0.027	0.018	16.641	-0.720	-0.720	0.000	0.000	0.000	0.000
80	B	113	MET	0	-0.058	-0.025	18.562	0.503	0.503	0.000	0.000	0.000	0.000
81	B	114	ILE	0	-0.007	0.021	17.206	-0.506	-0.506	0.000	0.000	0.000	0.000
82	B	115	PRO	0	0.053	0.017	20.230	0.306	0.306	0.000	0.000	0.000	0.000
83	B	116	TYR	0	-0.101	-0.067	20.736	0.264	0.264	0.000	0.000	0.000	0.000
84	B	117	TYR	0	0.032	0.019	22.952	-0.220	-0.220	0.000	0.000	0.000	0.000
85	B	118	GLY	0	-0.004	0.009	26.335	0.123	0.123	0.000	0.000	0.000	0.000
86	B	119	GLU	-1	-0.901	-0.944	29.781	9.505	9.505	0.000	0.000	0.000	0.000
87	B	120	GLU	-1	-0.982	-0.994	30.424	10.515	10.515	0.000	0.000	0.000	0.000
88	B	121	ILE	0	-0.032	-0.016	32.883	-0.324	-0.324	0.000	0.000	0.000	0.000
89	B	122	LYS	1	0.936	0.958	33.842	-9.302	-9.302	0.000	0.000	0.000	0.000
90	B	123	HIS	0	0.012	0.001	37.333	-0.263	-0.263	0.000	0.000	0.000	0.000
91	B	124	LEU	0	-0.008	-0.003	39.563	0.151	0.151	0.000	0.000	0.000	0.000
92	B	125	VAL	0	0.015	0.013	42.757	-0.146	-0.146	0.000	0.000	0.000	0.000
93	B	126	LEU	0	-0.005	-0.001	45.974	0.011	0.011	0.000	0.000	0.000	0.000
94	B	127	VAL	0	0.004	-0.003	48.718	-0.088	-0.088	0.000	0.000	0.000	0.000
95	B	128	PHE	0	0.057	0.011	51.439	-0.026	-0.026	0.000	0.000	0.000	0.000
96	B	129	LYS	1	0.911	0.968	55.210	-5.422	-5.422	0.000	0.000	0.000	0.000
97	B	130	GLY	0	-0.015	0.002	58.661	-0.056	-0.056	0.000	0.000	0.000	0.000
98	B	131	GLU	-1	-0.921	-0.967	59.278	5.264	5.264	0.000	0.000	0.000	0.000
99	B	132	ASN	0	-0.036	-0.025	55.013	-0.051	-0.051	0.000	0.000	0.000	0.000
100	B	133	LYS	1	0.926	0.965	57.425	-5.056	-5.056	0.000	0.000	0.000	0.000
101	B	134	HIS	0	0.007	-0.001	56.636	0.070	0.070	0.000	0.000	0.000	0.000
102	B	135	PRO	0	0.086	0.053	52.069	0.016	0.016	0.000	0.000	0.000	0.000
103	B	136	LEU	0	0.000	0.033	48.443	0.088	0.088	0.000	0.000	0.000	0.000
104	B	137	PRO	0	0.029	0.003	51.241	-0.098	-0.098	0.000	0.000	0.000	0.000
105	B	138	LEU	0	0.046	-0.004	46.848	-0.111	-0.111	0.000	0.000	0.000	0.000
106	B	139	THR	0	0.020	0.012	50.820	-0.029	-0.029	0.000	0.000	0.000	0.000
107	B	140	GLN	0	-0.102	-0.038	52.797	-0.212	-0.212	0.000	0.000	0.000	0.000
108	B	141	TYR	0	-0.033	-0.013	52.645	-0.160	-0.160	0.000	0.000	0.000	0.000
109	B	142	ARG	1	0.923	0.960	55.233	-5.465	-5.465	0.000	0.000	0.000	0.000
110	B	143	SER	0	-0.036	-0.046	53.479	-0.033	-0.033	0.000	0.000	0.000	0.000
111	B	144	VAL	0	0.008	0.010	48.489	-0.062	-0.062	0.000	0.000	0.000	0.000
112	B	145	ALA	0	-0.004	0.001	49.602	0.092	0.092	0.000	0.000	0.000	0.000
113	B	146	VAL	0	0.001	-0.004	43.397	0.061	0.061	0.000	0.000	0.000	0.000
114	B	147	GLN	0	-0.002	-0.009	41.624	-0.077	-0.077	0.000	0.000	0.000	0.000
115	B	148	THR	0	0.046	0.012	41.048	0.126	0.126	0.000	0.000	0.000	0.000
116	B	149	GLY	0	0.036	0.028	37.980	0.082	0.082	0.000	0.000	0.000	0.000
117	B	150	THR	0	-0.052	-0.027	36.533	0.314	0.314	0.000	0.000	0.000	0.000
118	B	151	TYR	0	-0.033	-0.062	34.362	0.048	0.048	0.000	0.000	0.000	0.000
119	B	152	GLN	0	0.074	0.021	36.680	0.111	0.111	0.000	0.000	0.000	0.000
120	B	153	GLU	-1	-0.858	-0.927	40.283	7.688	7.688	0.000	0.000	0.000	0.000
121	B	154	ALA	0	0.028	0.020	37.014	-0.115	-0.115	0.000	0.000	0.000	0.000
122	B	155	TYR	0	0.012	-0.003	38.953	-0.104	-0.104	0.000	0.000	0.000	0.000
123	B	156	LEU	0	-0.015	-0.008	40.080	-0.164	-0.164	0.000	0.000	0.000	0.000
124	B	157	GLN	0	-0.010	-0.013	40.371	0.022	0.022	0.000	0.000	0.000	0.000
125	B	158	SER	0	-0.105	-0.047	39.723	-0.061	-0.061	0.000	0.000	0.000	0.000
126	B	159	LEU	0	-0.041	-0.011	41.709	-0.102	-0.102	0.000	0.000	0.000	0.000
127	B	160	SER	0	0.013	0.003	45.058	-0.069	-0.069	0.000	0.000	0.000	0.000
128	B	161	GLU	-1	-0.998	-1.008	47.912	6.023	6.023	0.000	0.000	0.000	0.000
129	B	162	VAL	0	0.034	0.020	47.904	-0.123	-0.123	0.000	0.000	0.000	0.000
130	B	163	HIS	0	-0.035	-0.005	49.323	0.134	0.134	0.000	0.000	0.000	0.000
131	B	164	ILE	0	0.044	0.018	45.209	-0.044	-0.044	0.000	0.000	0.000	0.000
132	B	165	ARG	1	0.765	0.862	49.364	-6.152	-6.152	0.000	0.000	0.000	0.000
133	B	166	SER	0	0.024	0.013	45.344	-0.036	-0.036	0.000	0.000	0.000	0.000
134	B	167	PHE	0	-0.050	-0.028	46.505	-0.176	-0.176	0.000	0.000	0.000	0.000
135	B	168	ASP	-1	-0.824	-0.892	44.360	7.377	7.377	0.000	0.000	0.000	0.000
136	B	169	SER	0	-0.050	-0.029	43.761	0.151	0.151	0.000	0.000	0.000	0.000
137	B	170	THR	0	0.060	0.011	44.220	-0.071	-0.071	0.000	0.000	0.000	0.000
138	B	171	LEU	0	0.002	0.005	46.320	-0.138	-0.138	0.000	0.000	0.000	0.000
139	B	172	GLU	-1	-0.857	-0.940	48.573	6.548	6.548	0.000	0.000	0.000	0.000
140	B	173	VAL	0	-0.011	0.009	46.269	-0.132	-0.132	0.000	0.000	0.000	0.000
141	B	174	LEU	0	0.011	0.003	48.754	-0.127	-0.127	0.000	0.000	0.000	0.000
142	B	175	MET	0	-0.017	-0.015	51.822	-0.160	-0.160	0.000	0.000	0.000	0.000
143	B	176	GLU	-1	-0.718	-0.817	52.998	5.806	5.806	0.000	0.000	0.000	0.000
144	B	177	VAL	0	-0.002	0.003	52.936	-0.130	-0.130	0.000	0.000	0.000	0.000
145	B	178	MET	0	-0.043	-0.017	55.722	-0.149	-0.149	0.000	0.000	0.000	0.000
146	B	179	HIS	0	-0.030	-0.025	57.986	-0.177	-0.177	0.000	0.000	0.000	0.000
147	B	180	GLY	0	-0.026	-0.002	59.208	-0.095	-0.095	0.000	0.000	0.000	0.000
148	B	181	LYS	1	0.842	0.930	57.378	-5.677	-5.677	0.000	0.000	0.000	0.000
149	B	182	SER	0	0.008	-0.001	54.247	0.027	0.027	0.000	0.000	0.000	0.000
150	B	183	PRO	0	-0.070	-0.022	55.727	-0.034	-0.034	0.000	0.000	0.000	0.000
151	B	184	VAL	0	0.000	0.010	51.732	-0.013	-0.013	0.000	0.000	0.000	0.000
152	B	185	ALA	0	0.003	0.003	49.057	0.012	0.012	0.000	0.000	0.000	0.000
153	B	186	VAL	0	0.007	0.010	43.880	-0.021	-0.021	0.000	0.000	0.000	0.000
154	B	187	LEU	0	-0.045	-0.020	43.832	0.070	0.070	0.000	0.000	0.000	0.000
155	B	188	GLU	-1	-0.748	-0.847	37.425	8.586	8.586	0.000	0.000	0.000	0.000
156	B	189	PRO	0	-0.018	-0.018	39.384	-0.146	-0.146	0.000	0.000	0.000	0.000
157	B	190	SER	0	-0.019	-0.034	37.808	-0.170	-0.170	0.000	0.000	0.000	0.000
158	B	191	ILE	0	0.027	0.015	38.990	-0.142	-0.142	0.000	0.000	0.000	0.000
159	B	192	ALA	0	-0.031	-0.024	41.814	-0.203	-0.203	0.000	0.000	0.000	0.000
160	B	193	GLN	0	-0.025	-0.023	42.646	-0.217	-0.217	0.000	0.000	0.000	0.000
161	B	194	VAL	0	-0.006	0.023	41.558	-0.127	-0.127	0.000	0.000	0.000	0.000
162	B	195	VAL	0	-0.002	-0.023	44.664	-0.181	-0.181	0.000	0.000	0.000	0.000
163	B	196	LEU	0	0.022	0.003	47.210	-0.168	-0.168	0.000	0.000	0.000	0.000
164	B	197	LYS	1	0.867	0.951	47.703	-6.766	-6.766	0.000	0.000	0.000	0.000
165	B	198	ASP	-1	-0.911	-0.945	50.389	6.256	6.256	0.000	0.000	0.000	0.000
166	B	199	PHE	0	-0.072	-0.049	50.861	-0.128	-0.128	0.000	0.000	0.000	0.000
167	B	200	PRO	0	0.038	0.018	54.653	0.001	0.001	0.000	0.000	0.000	0.000
168	B	201	ALA	0	-0.055	-0.027	57.099	-0.051	-0.051	0.000	0.000	0.000	0.000
169	B	202	LEU	0	-0.037	-0.017	52.799	-0.049	-0.049	0.000	0.000	0.000	0.000
170	B	203	SER	0	-0.010	0.000	54.821	-0.012	-0.012	0.000	0.000	0.000	0.000
171	B	204	THR	0	-0.018	-0.024	49.668	0.102	0.102	0.000	0.000	0.000	0.000
172	B	205	ALA	0	-0.001	0.003	50.558	-0.113	-0.113	0.000	0.000	0.000	0.000
173	B	206	THR	0	0.008	0.009	44.935	0.054	0.054	0.000	0.000	0.000	0.000
174	B	207	ILE	0	-0.038	-0.005	44.240	-0.140	-0.140	0.000	0.000	0.000	0.000
175	B	208	ASP	-1	-0.886	-0.952	42.923	7.531	7.531	0.000	0.000	0.000	0.000
176	B	209	LEU	0	-0.064	-0.024	37.775	-0.063	-0.063	0.000	0.000	0.000	0.000
177	B	210	PRO	0	0.038	0.025	39.484	0.057	0.057	0.000	0.000	0.000	0.000
178	B	211	GLU	-1	-0.872	-0.944	33.949	9.501	9.501	0.000	0.000	0.000	0.000
179	B	212	ASP	-1	-0.973	-0.994	34.214	8.974	8.974	0.000	0.000	0.000	0.000
180	B	213	GLN	0	-0.029	-0.012	34.640	0.137	0.137	0.000	0.000	0.000	0.000
181	B	214	TRP	0	-0.021	0.016	33.301	0.156	0.156	0.000	0.000	0.000	0.000
182	B	215	VAL	0	-0.045	-0.020	30.602	0.374	0.374	0.000	0.000	0.000	0.000
183	B	216	LEU	0	-0.047	-0.029	28.294	-0.291	-0.291	0.000	0.000	0.000	0.000
184	B	217	GLY	0	0.099	0.064	28.034	0.296	0.296	0.000	0.000	0.000	0.000
185	B	218	TYR	0	-0.031	-0.025	24.439	-0.075	-0.075	0.000	0.000	0.000	0.000
186	B	219	GLY	0	0.027	0.002	21.839	0.011	0.011	0.000	0.000	0.000	0.000
187	B	220	ILE	0	-0.046	-0.013	15.155	0.339	0.339	0.000	0.000	0.000	0.000
188	B	221	GLY	0	-0.001	-0.001	17.235	-0.327	-0.327	0.000	0.000	0.000	0.000
189	B	222	VAL	0	0.013	-0.018	12.707	1.850	1.850	0.000	0.000	0.000	0.000
190	B	223	ALA	0	0.037	0.022	13.251	-1.480	-1.480	0.000	0.000	0.000	0.000
191	B	224	SER	0	0.065	0.005	14.973	0.225	0.225	0.000	0.000	0.000	0.000
192	B	225	ASP	-1	-0.887	-0.923	14.547	20.815	20.815	0.000	0.000	0.000	0.000
193	B	226	ARG	1	0.821	0.905	6.538	-36.574	-36.574	0.000	0.000	0.000	0.000
194	B	227	PRO	0	0.072	0.027	13.512	0.694	0.694	0.000	0.000	0.000	0.000
195	B	228	ALA	0	0.010	0.000	13.106	-0.139	-0.139	0.000	0.000	0.000	0.000
196	B	229	LEU	0	-0.067	-0.036	8.753	0.805	0.805	0.000	0.000	0.000	0.000
197	B	230	ALA	0	0.073	0.033	11.927	-0.086	-0.086	0.000	0.000	0.000	0.000
198	B	231	LEU	0	0.007	0.015	15.202	-0.681	-0.681	0.000	0.000	0.000	0.000
199	B	232	LYS	1	0.944	0.969	8.378	-32.286	-32.286	0.000	0.000	0.000	0.000
200	B	233	ILE	0	0.014	0.007	11.527	-0.098	-0.098	0.000	0.000	0.000	0.000
201	B	234	GLU	-1	-0.828	-0.900	14.404	13.771	13.771	0.000	0.000	0.000	0.000
202	B	235	ALA	0	-0.033	-0.020	15.969	-0.762	-0.762	0.000	0.000	0.000	0.000
203	B	236	ALA	0	0.008	0.003	13.989	-0.632	-0.632	0.000	0.000	0.000	0.000
204	B	237	VAL	0	0.017	0.006	16.144	-0.748	-0.748	0.000	0.000	0.000	0.000
205	B	238	GLN	0	-0.093	-0.059	18.964	-1.018	-1.018	0.000	0.000	0.000	0.000
206	B	239	GLU	-1	-0.923	-0.937	17.750	15.306	15.306	0.000	0.000	0.000	0.000
207	B	240	ILE	0	0.048	0.018	15.906	-0.452	-0.452	0.000	0.000	0.000	0.000
208	B	241	ARG	1	0.938	0.972	20.172	-13.422	-13.422	0.000	0.000	0.000	0.000
209	B	242	LYS	1	0.905	0.948	21.799	-13.764	-13.764	0.000	0.000	0.000	0.000
210	B	243	GLU	-1	-0.891	-0.941	19.734	14.046	14.046	0.000	0.000	0.000	0.000
211	B	244	GLY	0	-0.007	0.009	23.828	-0.247	-0.247	0.000	0.000	0.000	0.000
212	B	245	VAL	0	0.067	0.043	19.707	-0.223	-0.223	0.000	0.000	0.000	0.000
213	B	246	LEU	0	-0.037	-0.027	21.716	0.047	0.047	0.000	0.000	0.000	0.000
214	B	247	ALA	0	0.051	0.021	23.796	-0.154	-0.154	0.000	0.000	0.000	0.000
215	B	248	GLU	-1	-0.946	-0.968	24.665	11.318	11.318	0.000	0.000	0.000	0.000
216	B	249	LEU	0	-0.049	-0.028	20.047	-0.189	-0.189	0.000	0.000	0.000	0.000
217	B	250	GLU	-1	-0.900	-0.966	24.745	11.107	11.107	0.000	0.000	0.000	0.000
218	B	251	GLN	0	0.002	0.013	27.666	-0.257	-0.257	0.000	0.000	0.000	0.000
219	B	252	LYS	1	0.820	0.912	22.103	-13.133	-13.133	0.000	0.000	0.000	0.000
220	B	253	TRP	0	-0.084	-0.044	22.753	-0.276	-0.276	0.000	0.000	0.000	0.000
221	B	254	GLY	0	0.015	0.013	27.987	-0.071	-0.071	0.000	0.000	0.000	0.000
222	B	255	LEU	0	-0.003	-0.005	26.432	-0.201	-0.201	0.000	0.000	0.000	0.000
223	B	256	ASN	0	-0.030	-0.020	30.806	0.059	0.059	0.000	0.000	0.000	0.000
224	B	257	ASN	0	-0.052	-0.026	34.046	-0.421	-0.421	0.000	0.000	0.000	0.000
225	B	258	LEU	0	-0.030	0.002	30.594	-0.040	-0.040	0.000	0.000	0.000	0.000
226	B	259	GLU	-1	-0.912	-0.959	33.833	8.421	8.421	0.000	0.000	0.000	0.000
227	B	260	HIS	0	-0.014	0.006	32.721	-0.140	-0.140	0.000	0.000	0.000	0.000
228	B	261	HIS	0	0.028	0.015	32.027	0.652	0.652	0.000	0.000	0.000	0.000
229	B	262	HIS	1	0.841	0.893	29.367	-10.774	-10.774	0.000	0.000	0.000	0.000
230	B	263	HIS	0	0.082	0.052	28.529	-0.312	-0.312	0.000	0.000	0.000	0.000
231	B	264	HIS	1	0.876	0.960	25.299	-12.495	-12.495	0.000	0.000	0.000	0.000
232	B	265	HIS	0	0.034	0.022	27.327	0.442	0.442	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:34:GLU)