FMO DATABASE

FMODB ID: RY598

Calculation Name: 2Q7F-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2Q7F

Chain ID: A

ChEMBL ID:

UniProt ID: O34452

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:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	194
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1966736.418446
FMO2-HF: Nuclear repulsion	1889706.488907
FMO2-HF: Total energy	-77029.929539
FMO2-MP2: Total energy	-77251.789645

3D Structure Molmil

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:43:ALA)

Summations of interaction energy for fragment #1(A:43:ALA)

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.
-1.263	1.76	0.062	-1.392	-1.694	0.001

Interaction energy analysis for fragmet #1(A:43:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.025 / q_NPA : -0.021

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	45	GLU	-1	-0.921	-0.955	3.802	-1.364	0.772	-0.029	-1.076	-1.032	0.000
4	A	46	ALA	0	-0.004	0.026	5.557	0.085	0.085	0.000	0.000	0.000	0.000
5	A	47	PHE	0	-0.011	-0.029	4.814	0.165	0.165	0.000	0.000	0.000	0.000
6	A	48	THR	0	0.025	0.012	8.848	0.037	0.037	0.000	0.000	0.000	0.000
7	A	49	LYS	1	0.952	0.970	10.882	0.196	0.196	0.000	0.000	0.000	0.000
8	A	50	ALA	0	-0.011	0.001	11.923	0.026	0.026	0.000	0.000	0.000	0.000
9	A	51	ILE	0	0.021	0.014	13.160	0.022	0.022	0.000	0.000	0.000	0.000
10	A	52	GLU	-1	-1.008	-1.003	15.387	-0.086	-0.086	0.000	0.000	0.000	0.000
11	A	53	GLU	-1	-0.992	-1.001	17.545	-0.024	-0.024	0.000	0.000	0.000	0.000
12	A	54	ASN	0	0.009	0.014	17.834	0.001	0.001	0.000	0.000	0.000	0.000
13	A	55	LYN	0	-0.070	-0.022	19.770	0.009	0.009	0.000	0.000	0.000	0.000
14	A	56	GLU	-1	-0.847	-0.939	20.952	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	57	ASP	-1	-0.919	-0.954	18.923	0.080	0.080	0.000	0.000	0.000	0.000
16	A	58	ALA	0	0.075	0.027	19.002	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	59	ILE	0	-0.005	-0.006	15.221	0.018	0.018	0.000	0.000	0.000	0.000
18	A	60	PRO	0	-0.029	-0.009	13.357	0.048	0.048	0.000	0.000	0.000	0.000
19	A	61	TYR	0	0.001	-0.011	12.761	0.005	0.005	0.000	0.000	0.000	0.000
20	A	62	ILE	0	-0.009	0.004	14.096	0.016	0.016	0.000	0.000	0.000	0.000
21	A	63	ASN	0	-0.038	-0.016	10.113	0.095	0.095	0.000	0.000	0.000	0.000
22	A	64	PHE	0	-0.011	-0.006	7.577	0.171	0.171	0.000	0.000	0.000	0.000
23	A	65	ALA	0	0.042	0.025	9.747	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	66	ASN	0	0.018	0.007	10.599	-0.062	-0.062	0.000	0.000	0.000	0.000
25	A	67	LEU	0	-0.039	0.000	3.329	-0.746	0.034	0.091	-0.298	-0.573	0.001
26	A	68	LEU	0	-0.007	-0.013	6.896	-0.083	-0.083	0.000	0.000	0.000	0.000
27	A	69	SER	0	-0.004	-0.002	8.827	-0.092	-0.092	0.000	0.000	0.000	0.000
28	A	70	SER	0	-0.126	-0.050	6.431	0.128	0.128	0.000	0.000	0.000	0.000
29	A	71	VAL	0	-0.001	-0.010	4.031	-0.133	-0.026	0.000	-0.018	-0.089	0.000
30	A	72	ASN	0	-0.045	-0.014	7.204	-0.097	-0.097	0.000	0.000	0.000	0.000
31	A	73	GLU	-1	-0.908	-0.955	8.996	-0.486	-0.486	0.000	0.000	0.000	0.000
32	A	74	LEU	0	0.055	0.016	11.747	0.023	0.023	0.000	0.000	0.000	0.000
33	A	75	GLU	-1	-0.866	-0.939	14.515	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	76	ARG	1	0.924	0.965	10.665	0.317	0.317	0.000	0.000	0.000	0.000
35	A	77	ALA	0	0.032	0.018	12.563	0.003	0.003	0.000	0.000	0.000	0.000
36	A	78	LEU	0	-0.011	-0.011	14.006	0.015	0.015	0.000	0.000	0.000	0.000
37	A	79	ALA	0	-0.009	0.007	17.323	0.001	0.001	0.000	0.000	0.000	0.000
38	A	80	PHE	0	-0.046	-0.022	13.703	-0.017	-0.017	0.000	0.000	0.000	0.000
39	A	81	TYR	0	0.007	-0.019	14.151	0.003	0.003	0.000	0.000	0.000	0.000
40	A	82	ASP	-1	-0.954	-0.968	18.386	0.016	0.016	0.000	0.000	0.000	0.000
41	A	83	LYS	1	0.924	0.971	19.075	0.005	0.005	0.000	0.000	0.000	0.000
42	A	84	ALA	0	0.003	-0.010	18.367	0.000	0.000	0.000	0.000	0.000	0.000
43	A	85	LEU	0	-0.037	-0.016	20.402	0.000	0.000	0.000	0.000	0.000	0.000
44	A	86	GLU	-1	-0.976	-0.986	23.670	0.002	0.002	0.000	0.000	0.000	0.000
45	A	87	LEU	0	-0.070	-0.011	20.829	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	88	ASP	-1	-0.847	-0.938	23.442	0.065	0.065	0.000	0.000	0.000	0.000
47	A	89	SER	0	-0.042	-0.009	24.522	0.009	0.009	0.000	0.000	0.000	0.000
48	A	90	SER	0	-0.011	-0.024	26.641	0.001	0.001	0.000	0.000	0.000	0.000
49	A	91	ALA	0	0.025	0.025	21.204	0.008	0.008	0.000	0.000	0.000	0.000
50	A	92	ALA	0	0.021	0.005	22.495	0.007	0.007	0.000	0.000	0.000	0.000
51	A	93	THR	0	-0.004	-0.016	17.707	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	94	ALA	0	0.036	0.029	18.528	0.021	0.021	0.000	0.000	0.000	0.000
53	A	95	TYR	0	-0.037	-0.019	19.605	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	96	TYR	0	0.023	-0.003	18.190	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	97	GLY	0	-0.017	-0.009	16.871	0.007	0.007	0.000	0.000	0.000	0.000
56	A	98	ALA	0	0.045	0.006	17.337	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	99	GLY	0	0.011	0.005	19.265	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	100	ASN	0	0.042	0.005	17.251	-0.025	-0.025	0.000	0.000	0.000	0.000
59	A	101	VAL	0	-0.033	0.006	15.413	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	102	TYR	0	-0.010	-0.021	17.968	-0.019	-0.019	0.000	0.000	0.000	0.000
61	A	103	VAL	0	-0.006	0.004	20.863	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	104	VAL	0	-0.026	0.003	16.454	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	105	LYS	1	0.831	0.919	19.148	-0.031	-0.031	0.000	0.000	0.000	0.000
64	A	106	GLU	-1	-0.968	-0.982	21.676	0.036	0.036	0.000	0.000	0.000	0.000
65	A	107	MET	0	-0.079	-0.018	24.411	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	108	TYR	0	0.092	0.012	25.568	0.007	0.007	0.000	0.000	0.000	0.000
67	A	109	LYS	1	0.960	0.989	27.910	-0.025	-0.025	0.000	0.000	0.000	0.000
68	A	110	GLU	-1	-0.855	-0.947	26.152	0.038	0.038	0.000	0.000	0.000	0.000
69	A	111	ALA	0	0.037	0.019	24.470	0.005	0.005	0.000	0.000	0.000	0.000
70	A	112	LYS	1	0.917	0.975	25.603	-0.039	-0.039	0.000	0.000	0.000	0.000
71	A	113	ASP	-1	-0.968	-0.974	28.393	0.047	0.047	0.000	0.000	0.000	0.000
72	A	114	MET	0	-0.012	-0.007	23.121	0.002	0.002	0.000	0.000	0.000	0.000
73	A	115	PHE	0	0.044	0.013	21.758	0.005	0.005	0.000	0.000	0.000	0.000
74	A	116	GLU	-1	-0.899	-0.956	26.233	0.054	0.054	0.000	0.000	0.000	0.000
75	A	117	LYS	1	0.821	0.921	27.225	-0.050	-0.050	0.000	0.000	0.000	0.000
76	A	118	ALA	0	0.027	0.017	24.269	0.000	0.000	0.000	0.000	0.000	0.000
77	A	119	LEU	0	-0.002	0.001	25.952	0.000	0.000	0.000	0.000	0.000	0.000
78	A	120	ARG	1	0.875	0.926	28.799	-0.053	-0.053	0.000	0.000	0.000	0.000
79	A	121	ALA	0	-0.048	-0.014	26.618	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	122	GLY	0	0.012	0.014	28.266	0.001	0.001	0.000	0.000	0.000	0.000
81	A	123	MET	0	-0.090	-0.022	21.296	0.004	0.004	0.000	0.000	0.000	0.000
82	A	124	GLU	-1	-0.910	-0.966	26.045	0.067	0.067	0.000	0.000	0.000	0.000
83	A	125	ASN	0	-0.040	-0.033	22.703	0.003	0.003	0.000	0.000	0.000	0.000
84	A	126	GLY	0	0.052	0.019	26.474	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	127	ASP	-1	-0.841	-0.916	20.841	0.171	0.171	0.000	0.000	0.000	0.000
86	A	128	LEU	0	-0.048	-0.016	23.988	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	129	PHE	0	-0.029	-0.027	25.187	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	130	TYR	0	-0.003	-0.028	24.579	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	131	MET	0	-0.026	0.002	21.556	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	132	LEU	0	-0.029	-0.008	25.596	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	133	GLY	0	0.026	0.003	28.474	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	134	THR	0	0.030	-0.013	27.543	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	135	VAL	0	-0.045	-0.022	26.026	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	136	LEU	0	-0.077	-0.053	29.079	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	137	VAL	0	0.008	0.022	32.223	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	138	LYS	1	0.899	0.953	28.182	-0.063	-0.063	0.000	0.000	0.000	0.000
97	A	139	LEU	0	-0.079	-0.025	30.961	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	140	GLU	-1	-0.908	-0.954	34.150	0.028	0.028	0.000	0.000	0.000	0.000
99	A	141	GLN	0	-0.073	-0.047	36.192	0.004	0.004	0.000	0.000	0.000	0.000
100	A	142	PRO	0	0.205	0.116	37.495	0.002	0.002	0.000	0.000	0.000	0.000
101	A	143	LYS	1	0.892	0.948	38.446	-0.029	-0.029	0.000	0.000	0.000	0.000
102	A	144	LEU	0	-0.116	-0.061	36.718	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	145	ALA	0	0.037	0.020	34.187	0.002	0.002	0.000	0.000	0.000	0.000
104	A	146	LEU	0	0.004	0.002	34.986	0.004	0.004	0.000	0.000	0.000	0.000
105	A	147	PRO	0	0.005	0.004	36.943	0.002	0.002	0.000	0.000	0.000	0.000
106	A	148	TYR	0	0.001	-0.004	31.815	0.002	0.002	0.000	0.000	0.000	0.000
107	A	149	LEU	0	0.043	0.009	31.287	0.005	0.005	0.000	0.000	0.000	0.000
108	A	150	GLN	0	-0.037	-0.005	33.628	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	151	ARG	1	0.860	0.926	32.531	-0.065	-0.065	0.000	0.000	0.000	0.000
110	A	152	ALA	0	0.011	-0.007	29.464	0.002	0.002	0.000	0.000	0.000	0.000
111	A	153	VAL	0	-0.001	0.017	30.729	0.003	0.003	0.000	0.000	0.000	0.000
112	A	154	GLU	-1	-0.858	-0.913	33.221	0.056	0.056	0.000	0.000	0.000	0.000
113	A	155	LEU	0	-0.124	-0.071	29.282	0.001	0.001	0.000	0.000	0.000	0.000
114	A	156	ASN	0	-0.029	-0.021	26.357	0.001	0.001	0.000	0.000	0.000	0.000
115	A	157	GLU	-1	-0.798	-0.894	30.255	0.058	0.058	0.000	0.000	0.000	0.000
116	A	158	ASN	0	-0.020	-0.009	29.367	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	159	ASP	-1	-0.880	-0.917	27.083	0.102	0.102	0.000	0.000	0.000	0.000
118	A	160	THR	0	0.018	-0.007	29.193	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	161	GLU	-1	-0.852	-0.889	26.761	0.072	0.072	0.000	0.000	0.000	0.000
120	A	162	ALA	0	0.025	0.008	29.154	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	163	ARG	1	0.767	0.867	30.634	-0.064	-0.064	0.000	0.000	0.000	0.000
122	A	164	PHE	0	-0.008	-0.009	32.639	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	165	GLN	0	0.016	0.002	30.391	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	166	PHE	0	0.006	-0.002	33.779	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	167	GLY	0	0.031	0.018	36.155	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	168	MET	0	-0.032	-0.017	36.440	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	169	CYS	0	-0.050	-0.004	36.763	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	170	LEU	0	-0.016	-0.014	38.929	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	171	ALA	0	-0.005	-0.008	41.816	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	172	ASN	0	-0.103	-0.045	41.177	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	173	GLU	-1	-0.854	-0.936	42.817	0.031	0.031	0.000	0.000	0.000	0.000
132	A	174	GLY	0	-0.040	-0.010	44.648	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	175	MET	0	-0.061	-0.020	44.423	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	176	LEU	0	0.065	0.019	45.377	0.002	0.002	0.000	0.000	0.000	0.000
135	A	177	ASP	-1	-0.850	-0.921	46.768	0.027	0.027	0.000	0.000	0.000	0.000
136	A	178	GLU	-1	-0.868	-0.945	43.917	0.033	0.033	0.000	0.000	0.000	0.000
137	A	179	ALA	0	0.021	0.019	42.182	0.002	0.002	0.000	0.000	0.000	0.000
138	A	180	LEU	0	-0.033	-0.014	42.156	0.002	0.002	0.000	0.000	0.000	0.000
139	A	181	SER	0	-0.071	-0.030	43.565	0.000	0.000	0.000	0.000	0.000	0.000
140	A	182	GLN	0	0.038	0.027	38.292	0.003	0.003	0.000	0.000	0.000	0.000
141	A	183	PHE	0	-0.002	-0.020	38.464	0.002	0.002	0.000	0.000	0.000	0.000
142	A	184	ALA	0	-0.015	0.000	39.929	0.001	0.001	0.000	0.000	0.000	0.000
143	A	185	ALA	0	0.031	0.014	38.018	0.000	0.000	0.000	0.000	0.000	0.000
144	A	186	VAL	0	-0.023	-0.010	34.754	0.002	0.002	0.000	0.000	0.000	0.000
145	A	187	THR	0	-0.040	-0.011	36.244	0.001	0.001	0.000	0.000	0.000	0.000
146	A	188	GLU	-1	-1.014	-1.005	38.780	0.043	0.043	0.000	0.000	0.000	0.000
147	A	189	GLN	0	-0.056	-0.024	32.997	0.004	0.004	0.000	0.000	0.000	0.000
148	A	190	ASP	-1	-0.868	-0.945	32.336	0.059	0.059	0.000	0.000	0.000	0.000
149	A	191	PRO	0	-0.011	-0.002	34.570	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	192	GLY	0	-0.044	-0.019	35.360	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	193	HIS	0	0.050	0.027	32.276	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	194	ALA	0	0.019	-0.004	35.845	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	195	ASP	-1	-0.856	-0.933	34.271	0.042	0.042	0.000	0.000	0.000	0.000
154	A	196	ALA	0	0.024	0.038	37.138	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	197	PHE	0	0.030	0.009	38.593	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	198	TYR	0	0.004	0.003	39.925	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	199	ASN	0	-0.018	-0.037	38.012	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	200	ALA	0	0.011	0.018	41.727	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	201	GLY	0	-0.021	-0.020	44.107	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	202	VAL	0	-0.039	-0.030	43.900	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	203	THR	0	0.021	0.013	44.295	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	204	TYR	0	0.002	-0.029	46.880	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	205	ALA	0	-0.018	-0.006	49.621	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	206	TYR	0	-0.009	0.001	47.895	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	207	LYS	1	0.805	0.911	50.266	-0.025	-0.025	0.000	0.000	0.000	0.000
166	A	208	GLU	-1	-0.985	-0.975	53.097	0.017	0.017	0.000	0.000	0.000	0.000
167	A	209	ASN	0	0.008	-0.015	53.512	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	210	ARG	1	0.911	0.964	53.964	-0.015	-0.015	0.000	0.000	0.000	0.000
169	A	211	GLU	-1	-0.928	-0.973	55.586	0.018	0.018	0.000	0.000	0.000	0.000
170	A	212	LYS	1	0.976	0.983	51.130	-0.023	-0.023	0.000	0.000	0.000	0.000
171	A	213	ALA	0	0.009	0.025	49.748	0.001	0.001	0.000	0.000	0.000	0.000
172	A	214	LEU	0	-0.010	-0.016	49.304	0.001	0.001	0.000	0.000	0.000	0.000
173	A	215	GLU	-1	-0.906	-0.934	49.673	0.025	0.025	0.000	0.000	0.000	0.000
174	A	216	MET	0	-0.043	-0.034	45.650	0.001	0.001	0.000	0.000	0.000	0.000
175	A	217	LEU	0	0.007	0.002	45.282	0.001	0.001	0.000	0.000	0.000	0.000
176	A	218	ASP	-1	-0.912	-0.963	45.868	0.022	0.022	0.000	0.000	0.000	0.000
177	A	219	LYS	1	0.935	0.973	43.443	-0.029	-0.029	0.000	0.000	0.000	0.000
178	A	220	ALA	0	0.040	0.023	41.634	0.001	0.001	0.000	0.000	0.000	0.000
179	A	221	ILE	0	-0.067	-0.035	41.542	0.000	0.000	0.000	0.000	0.000	0.000
180	A	222	ASP	-1	-1.045	-1.016	43.380	0.026	0.026	0.000	0.000	0.000	0.000
181	A	223	ILE	0	-0.009	0.017	37.909	0.000	0.000	0.000	0.000	0.000	0.000
182	A	224	GLN	0	-0.032	-0.019	35.301	0.002	0.002	0.000	0.000	0.000	0.000
183	A	225	PRO	0	-0.006	-0.014	39.638	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	226	ASP	-1	-0.957	-0.976	38.085	0.026	0.026	0.000	0.000	0.000	0.000
185	A	227	HIS	0	0.072	0.044	37.868	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	228	MET	0	0.001	-0.029	40.663	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	229	LEU	0	0.009	0.017	39.121	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	230	ALA	0	0.055	0.036	42.392	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	231	LEU	0	-0.046	-0.023	44.013	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	232	HIS	0	-0.051	-0.044	44.630	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	233	ALA	0	-0.006	0.004	46.143	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	234	LYS	1	0.937	0.980	48.004	-0.021	-0.021	0.000	0.000	0.000	0.000
193	A	235	LYS	1	0.837	0.932	50.283	-0.016	-0.016	0.000	0.000	0.000	0.000
194	A	236	LEU	0	-0.016	0.004	50.327	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:43:ALA)