FMO DATABASE

FMODB ID: LZML9

Calculation Name: 3GYW-A-Xray372

Preferred Name:
Warning: Undefined array key "pref_name" in /home/FMODBwui_src/fmodbwui/detail.php on line 446

Target Type:
Warning: Undefined array key "target_type" in /home/FMODBwui_src/fmodbwui/detail.php on line 447

Ligand Name:
Warning: Undefined variable $Ligand in /home/FMODBwui_src/fmodbwui/detail.php on line 448

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 448

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 448

ligand 3-letter code:
Warning: Undefined variable $Ligand in /home/FMODBwui_src/fmodbwui/detail.php on line 449

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 449

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 449

PDB ID: 3GYW

Chain ID: A

ChEMBL ID:
Warning: Undefined array key "chembl_id" in /home/FMODBwui_src/fmodbwui/detail.php on line 452

Warning: Undefined array key "chembl_id" in /home/FMODBwui_src/fmodbwui/detail.php on line 452

UniProt ID: Q8I608

Base Structure: X-ray

Registration Date: 2023-06-21

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	OptAll
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	183
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2014319.191076
FMO2-HF: Nuclear repulsion	1937954.852652
FMO2-HF: Total energy	-76364.338424
FMO2-MP2: Total energy	-76591.362968

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(A:35:LEU)

Summations of interaction energy for fragment #1(A:35:LEU)

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.
-9.009	-2.452	6.498	-4.46	-8.594	-0.019

Interaction energy analysis for fragmet #1(A:35:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.029 / q_NPA : 0.002

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	A	37	GLU	-1	-0.798	-0.902	3.280	-0.831	0.993	0.062	-0.958	-0.928	0.000
4	A	38	GLU	-1	-0.908	-0.939	5.957	-0.445	-0.445	0.000	0.000	0.000	0.000
5	A	39	GLN	0	0.042	0.030	2.327	-3.092	-1.251	4.165	-2.161	-3.845	-0.016
6	A	40	LYS	1	0.803	0.883	2.437	-3.045	-1.081	1.914	-1.131	-2.747	-0.003
7	A	41	GLU	-1	-0.785	-0.890	4.117	0.000	0.183	0.005	-0.029	-0.159	0.000
8	A	42	THR	0	-0.051	-0.030	5.566	0.079	0.079	0.000	0.000	0.000	0.000
9	A	43	LEU	0	0.001	-0.002	2.847	-0.719	-0.004	0.353	-0.181	-0.887	0.000
10	A	44	LYS	1	0.823	0.892	5.311	-0.235	-0.205	-0.001	0.000	-0.028	0.000
11	A	45	LYS	1	0.922	0.973	8.380	0.041	0.041	0.000	0.000	0.000	0.000
12	A	46	LEU	0	0.042	0.016	7.402	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	47	LYS	1	0.926	0.965	6.688	-0.841	-0.841	0.000	0.000	0.000	0.000
14	A	48	LEU	0	-0.009	0.012	10.874	-0.016	-0.016	0.000	0.000	0.000	0.000
15	A	49	TYR	0	0.041	0.005	12.827	-0.018	-0.018	0.000	0.000	0.000	0.000
16	A	50	GLN	0	0.012	0.018	12.851	-0.023	-0.023	0.000	0.000	0.000	0.000
17	A	51	LYS	1	0.801	0.892	14.846	-0.130	-0.130	0.000	0.000	0.000	0.000
18	A	52	GLU	-1	-0.870	-0.926	16.938	0.045	0.045	0.000	0.000	0.000	0.000
19	A	53	TYR	0	-0.062	-0.051	17.752	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	54	TYR	0	0.027	0.012	15.858	0.004	0.004	0.000	0.000	0.000	0.000
21	A	55	ASP	-1	-0.867	-0.904	20.761	0.096	0.096	0.000	0.000	0.000	0.000
22	A	56	TYR	0	-0.091	-0.062	21.713	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	57	GLU	-1	-0.827	-0.895	21.893	0.059	0.059	0.000	0.000	0.000	0.000
24	A	58	SER	0	-0.012	-0.029	24.052	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	59	LYS	1	0.834	0.926	26.242	-0.062	-0.062	0.000	0.000	0.000	0.000
26	A	60	PHE	0	0.044	0.027	27.719	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	61	GLU	-1	-0.844	-0.940	27.868	0.036	0.036	0.000	0.000	0.000	0.000
28	A	62	TYR	0	-0.045	-0.009	30.292	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	63	GLU	-1	-0.925	-0.982	32.229	0.029	0.029	0.000	0.000	0.000	0.000
30	A	64	LEU	0	-0.031	0.000	31.998	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	65	PHE	0	-0.007	-0.008	34.310	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	66	LEU	0	-0.003	-0.003	36.100	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	67	LEU	0	-0.044	-0.020	37.452	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	68	ARG	1	0.956	0.965	33.905	-0.028	-0.028	0.000	0.000	0.000	0.000
35	A	69	GLN	0	0.015	0.013	40.013	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	70	LYS	1	0.928	0.975	42.194	-0.018	-0.018	0.000	0.000	0.000	0.000
37	A	71	TYR	0	-0.024	-0.026	42.591	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	72	HIS	0	-0.030	0.002	44.005	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	73	ASP	-1	-0.869	-0.947	45.848	0.023	0.023	0.000	0.000	0.000	0.000
40	A	74	LEU	0	-0.102	-0.051	47.294	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	75	TYR	0	-0.013	-0.013	44.982	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	76	GLY	0	0.060	0.046	50.257	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	77	PRO	0	0.023	-0.002	52.065	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	78	ILE	0	-0.072	-0.035	52.033	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	79	TYR	0	0.036	0.017	48.417	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	80	ASP	-1	-0.757	-0.859	55.252	0.015	0.015	0.000	0.000	0.000	0.000
47	A	81	LYS	1	0.899	0.958	57.331	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	82	ARG	1	0.829	0.927	53.128	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	83	ARG	1	0.923	0.958	58.397	-0.015	-0.015	0.000	0.000	0.000	0.000
50	A	84	GLU	-1	-0.864	-0.928	60.809	0.011	0.011	0.000	0.000	0.000	0.000
51	A	85	ALA	0	-0.013	-0.014	63.006	0.000	0.000	0.000	0.000	0.000	0.000
52	A	86	LEU	0	-0.030	-0.006	60.120	0.000	0.000	0.000	0.000	0.000	0.000
53	A	87	VAL	0	-0.054	-0.028	63.076	0.000	0.000	0.000	0.000	0.000	0.000
54	A	88	GLY	0	0.023	0.024	65.434	0.000	0.000	0.000	0.000	0.000	0.000
55	A	89	ASN	0	-0.081	-0.064	67.171	0.000	0.000	0.000	0.000	0.000	0.000
56	A	90	GLY	0	-0.082	-0.040	69.296	0.000	0.000	0.000	0.000	0.000	0.000
57	A	91	GLU	-1	-0.881	-0.920	65.660	0.013	0.013	0.000	0.000	0.000	0.000
58	A	92	ALA	0	0.006	-0.002	69.431	0.000	0.000	0.000	0.000	0.000	0.000
59	A	93	LYS	1	0.906	0.949	69.518	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	94	ILE	0	-0.008	-0.013	68.160	0.000	0.000	0.000	0.000	0.000	0.000
61	A	95	GLY	0	0.047	0.035	64.722	0.000	0.000	0.000	0.000	0.000	0.000
62	A	96	THR	0	-0.079	-0.046	62.104	0.000	0.000	0.000	0.000	0.000	0.000
63	A	97	PRO	0	-0.015	0.001	65.293	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	98	ASN	0	-0.050	-0.024	67.493	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	99	LEU	0	-0.086	-0.040	63.722	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	100	PRO	0	0.050	0.023	65.677	0.000	0.000	0.000	0.000	0.000	0.000
67	A	101	GLU	-1	-0.823	-0.899	64.627	0.006	0.006	0.000	0.000	0.000	0.000
68	A	102	PHE	0	-0.015	0.002	58.135	0.000	0.000	0.000	0.000	0.000	0.000
69	A	103	TRP	0	0.011	-0.022	54.707	0.000	0.000	0.000	0.000	0.000	0.000
70	A	104	LEU	0	0.021	0.028	58.152	0.000	0.000	0.000	0.000	0.000	0.000
71	A	105	ARG	1	0.877	0.919	59.309	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	106	ALA	0	-0.031	-0.014	56.057	0.000	0.000	0.000	0.000	0.000	0.000
73	A	107	LEU	0	-0.023	-0.022	53.413	0.000	0.000	0.000	0.000	0.000	0.000
74	A	108	ARG	1	0.809	0.880	55.026	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	109	ASN	0	-0.060	-0.025	56.811	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	110	ASN	0	-0.030	-0.014	49.271	0.000	0.000	0.000	0.000	0.000	0.000
77	A	111	ASN	0	-0.002	-0.006	49.708	0.001	0.001	0.000	0.000	0.000	0.000
78	A	112	THR	0	0.015	0.003	46.126	0.000	0.000	0.000	0.000	0.000	0.000
79	A	113	VAL	0	-0.006	-0.015	49.081	0.001	0.001	0.000	0.000	0.000	0.000
80	A	114	SER	0	-0.076	-0.040	51.545	0.000	0.000	0.000	0.000	0.000	0.000
81	A	115	HIS	0	-0.018	-0.015	49.177	0.000	0.000	0.000	0.000	0.000	0.000
82	A	116	VAL	0	-0.032	-0.002	50.327	0.000	0.000	0.000	0.000	0.000	0.000
83	A	117	ILE	0	-0.015	-0.006	53.627	0.001	0.001	0.000	0.000	0.000	0.000
84	A	118	GLU	-1	-0.868	-0.928	57.140	0.008	0.008	0.000	0.000	0.000	0.000
85	A	119	ASP	-1	-0.889	-0.952	60.324	0.007	0.007	0.000	0.000	0.000	0.000
86	A	120	HIS	0	-0.055	-0.054	60.482	0.000	0.000	0.000	0.000	0.000	0.000
87	A	121	ASP	-1	-0.722	-0.829	58.681	0.012	0.012	0.000	0.000	0.000	0.000
88	A	122	GLU	-1	-0.812	-0.896	61.522	0.008	0.008	0.000	0.000	0.000	0.000
89	A	123	GLU	-1	-0.932	-0.975	63.269	0.009	0.009	0.000	0.000	0.000	0.000
90	A	124	ILE	0	-0.013	-0.012	62.086	0.000	0.000	0.000	0.000	0.000	0.000
91	A	125	LEU	0	0.008	-0.003	57.731	0.000	0.000	0.000	0.000	0.000	0.000
92	A	126	VAL	0	-0.025	-0.002	61.716	0.000	0.000	0.000	0.000	0.000	0.000
93	A	127	TYR	0	-0.025	-0.023	64.243	0.000	0.000	0.000	0.000	0.000	0.000
94	A	128	LEU	0	-0.036	0.002	56.730	0.001	0.001	0.000	0.000	0.000	0.000
95	A	129	ASN	0	-0.012	-0.025	60.438	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	130	ASP	-1	-0.820	-0.915	56.632	0.014	0.014	0.000	0.000	0.000	0.000
97	A	131	ILE	0	0.005	0.015	52.092	0.000	0.000	0.000	0.000	0.000	0.000
98	A	132	ARG	1	0.737	0.848	51.527	-0.016	-0.016	0.000	0.000	0.000	0.000
99	A	133	CYS	0	0.022	0.001	45.307	0.000	0.000	0.000	0.000	0.000	0.000
100	A	134	ASP	-1	-0.902	-0.919	46.176	0.022	0.022	0.000	0.000	0.000	0.000
101	A	135	TYR	0	0.021	0.010	40.335	0.000	0.000	0.000	0.000	0.000	0.000
102	A	145	GLY	0	0.039	0.015	37.475	0.001	0.001	0.000	0.000	0.000	0.000
103	A	146	PHE	0	-0.085	-0.058	38.856	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	147	ILE	0	0.008	0.007	42.335	0.001	0.001	0.000	0.000	0.000	0.000
105	A	148	LEU	0	-0.007	0.004	45.974	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	149	SER	0	0.006	-0.010	48.545	0.001	0.001	0.000	0.000	0.000	0.000
107	A	150	PHE	0	0.016	0.010	50.725	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	151	TYR	0	-0.002	-0.004	54.409	0.000	0.000	0.000	0.000	0.000	0.000
109	A	152	PHE	0	0.033	-0.007	57.466	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	153	ALA	0	0.037	0.032	61.855	0.000	0.000	0.000	0.000	0.000	0.000
111	A	154	THR	0	-0.033	-0.038	65.554	0.000	0.000	0.000	0.000	0.000	0.000
112	A	155	ASN	0	0.048	0.036	64.169	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	156	PRO	0	-0.049	-0.014	68.108	0.000	0.000	0.000	0.000	0.000	0.000
114	A	157	PHE	0	0.028	0.013	64.868	0.000	0.000	0.000	0.000	0.000	0.000
115	A	158	PHE	0	0.043	0.020	60.578	0.000	0.000	0.000	0.000	0.000	0.000
116	A	159	SER	0	-0.045	-0.012	64.451	0.000	0.000	0.000	0.000	0.000	0.000
117	A	160	ASN	0	-0.031	-0.023	59.519	0.000	0.000	0.000	0.000	0.000	0.000
118	A	161	SER	0	0.036	0.018	61.679	0.000	0.000	0.000	0.000	0.000	0.000
119	A	162	VAL	0	-0.031	-0.022	55.569	0.000	0.000	0.000	0.000	0.000	0.000
120	A	163	LEU	0	-0.007	0.024	55.242	0.000	0.000	0.000	0.000	0.000	0.000
121	A	164	THR	0	-0.024	-0.037	50.798	0.000	0.000	0.000	0.000	0.000	0.000
122	A	165	LYS	1	0.822	0.885	46.154	-0.022	-0.022	0.000	0.000	0.000	0.000
123	A	166	THR	0	-0.017	0.000	43.238	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	167	TYR	0	-0.015	-0.042	40.535	0.000	0.000	0.000	0.000	0.000	0.000
125	A	168	HIS	0	-0.042	-0.015	38.574	0.002	0.002	0.000	0.000	0.000	0.000
126	A	169	MET	0	-0.024	0.015	32.544	0.000	0.000	0.000	0.000	0.000	0.000
127	A	182	HIS	0	-0.040	-0.023	38.431	0.002	0.002	0.000	0.000	0.000	0.000
128	A	183	THR	0	-0.013	-0.018	39.963	0.000	0.000	0.000	0.000	0.000	0.000
129	A	184	GLU	-1	-0.847	-0.913	43.295	0.034	0.034	0.000	0.000	0.000	0.000
130	A	185	ALA	0	0.030	0.019	46.720	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	186	THR	0	-0.080	-0.014	50.194	0.000	0.000	0.000	0.000	0.000	0.000
132	A	187	VAL	0	0.025	0.015	53.706	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	188	ILE	0	0.019	0.011	55.771	0.000	0.000	0.000	0.000	0.000	0.000
134	A	189	ASP	-1	-0.880	-0.915	58.773	0.018	0.018	0.000	0.000	0.000	0.000
135	A	190	TRP	0	-0.010	-0.028	59.243	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	191	TYR	0	-0.049	-0.018	64.075	0.000	0.000	0.000	0.000	0.000	0.000
137	A	192	ASP	-1	-0.821	-0.922	67.580	0.012	0.012	0.000	0.000	0.000	0.000
138	A	193	ASN	0	-0.134	-0.084	69.773	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	194	LYS	1	0.795	0.908	67.820	-0.011	-0.011	0.000	0.000	0.000	0.000
140	A	195	ASN	0	0.048	0.025	61.351	0.000	0.000	0.000	0.000	0.000	0.000
141	A	196	ILE	0	-0.024	0.009	60.745	0.000	0.000	0.000	0.000	0.000	0.000
142	A	197	LEU	0	-0.005	0.022	57.332	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	222	ARG	1	0.860	0.929	59.615	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	223	ASP	-1	-0.897	-0.944	55.243	0.012	0.012	0.000	0.000	0.000	0.000
145	A	224	SER	0	-0.028	-0.052	56.143	0.000	0.000	0.000	0.000	0.000	0.000
146	A	225	PHE	0	0.053	0.023	52.643	0.001	0.001	0.000	0.000	0.000	0.000
147	A	226	PHE	0	-0.032	-0.035	53.999	0.001	0.001	0.000	0.000	0.000	0.000
148	A	227	HIS	0	-0.019	-0.012	52.788	0.002	0.002	0.000	0.000	0.000	0.000
149	A	228	PHE	0	0.005	0.023	47.159	0.001	0.001	0.000	0.000	0.000	0.000
150	A	229	PHE	0	-0.041	-0.014	50.040	0.001	0.001	0.000	0.000	0.000	0.000
151	A	230	THR	0	-0.027	-0.021	49.099	0.000	0.000	0.000	0.000	0.000	0.000
152	A	231	SER	0	-0.012	-0.014	47.097	0.000	0.000	0.000	0.000	0.000	0.000
153	A	232	HIS	0	-0.002	0.010	42.500	0.001	0.001	0.000	0.000	0.000	0.000
154	A	252	GLU	-1	-0.950	-0.978	35.985	0.025	0.025	0.000	0.000	0.000	0.000
155	A	253	MET	0	0.048	0.017	39.643	0.000	0.000	0.000	0.000	0.000	0.000
156	A	254	ILE	0	0.026	0.005	42.095	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	255	ILE	0	-0.005	-0.004	39.485	0.000	0.000	0.000	0.000	0.000	0.000
158	A	256	GLU	-1	-0.930	-0.962	36.957	0.019	0.019	0.000	0.000	0.000	0.000
159	A	257	GLY	0	0.021	0.012	40.752	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	258	ASP	-1	-0.818	-0.873	44.248	0.021	0.021	0.000	0.000	0.000	0.000
161	A	259	TYR	0	0.022	-0.026	37.323	0.000	0.000	0.000	0.000	0.000	0.000
162	A	260	GLU	-1	-0.887	-0.917	42.231	0.011	0.011	0.000	0.000	0.000	0.000
163	A	261	VAL	0	0.037	0.025	43.116	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	262	ALA	0	-0.004	0.005	43.764	0.000	0.000	0.000	0.000	0.000	0.000
165	A	263	LEU	0	-0.004	-0.004	39.242	0.000	0.000	0.000	0.000	0.000	0.000
166	A	264	THR	0	-0.015	-0.017	43.111	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	265	ILE	0	0.011	-0.010	45.976	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	266	LYS	1	0.825	0.905	40.778	-0.023	-0.023	0.000	0.000	0.000	0.000
169	A	267	GLU	-1	-0.905	-0.948	40.571	0.019	0.019	0.000	0.000	0.000	0.000
170	A	268	ARG	1	0.878	0.940	44.957	-0.009	-0.009	0.000	0.000	0.000	0.000
171	A	269	ILE	0	0.009	0.008	47.914	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	270	ILE	0	0.006	0.015	48.643	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	271	PRO	0	0.003	0.007	46.848	0.000	0.000	0.000	0.000	0.000	0.000
174	A	272	TYR	0	-0.018	-0.008	45.875	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	273	ALA	0	0.022	0.027	52.332	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	274	VAL	0	0.017	-0.002	55.102	0.000	0.000	0.000	0.000	0.000	0.000
177	A	275	ASP	-1	-0.868	-0.941	54.235	0.006	0.006	0.000	0.000	0.000	0.000
178	A	276	TYR	0	0.008	-0.001	49.769	0.000	0.000	0.000	0.000	0.000	0.000
179	A	277	TYR	0	-0.022	0.004	55.938	0.000	0.000	0.000	0.000	0.000	0.000
180	A	278	LEU	0	-0.067	-0.044	59.421	0.000	0.000	0.000	0.000	0.000	0.000
181	A	279	GLY	0	0.011	0.017	58.074	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	280	ILE	0	-0.090	-0.034	56.057	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	281	ILE	0	-0.045	-0.008	50.552	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:35:LEU)