FMO DATABASE

FMODB ID: KG8N3

Calculation Name: 2AFR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2AFR

Chain ID: A

ChEMBL ID:

UniProt ID: Q8EXP7

Base Structure: X-ray

Registration Date: 2023-09-23

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	216
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2535459.531617
FMO2-HF: Nuclear repulsion	2452314.13834
FMO2-HF: Total energy	-83145.393277
FMO2-MP2: Total energy	-83389.809419

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:6:GLN)

Summations of interaction energy for fragment #1(A:6: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.
-1.408	0.289	-0.027	-0.944	-0.726	0.001

Interaction energy analysis for fragmet #1(A:6:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : -0.019

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	8	THR	0	0.036	0.031	3.817	0.751	2.448	-0.027	-0.944	-0.726	0.001
4	A	9	ASN	0	0.033	0.000	6.886	0.215	0.215	0.000	0.000	0.000	0.000
5	A	10	LEU	0	0.026	0.023	9.232	0.060	0.060	0.000	0.000	0.000	0.000
6	A	11	GLY	0	0.048	0.015	8.404	0.020	0.020	0.000	0.000	0.000	0.000
7	A	12	ARG	1	0.990	0.984	6.025	-1.017	-1.017	0.000	0.000	0.000	0.000
8	A	13	ASN	0	0.014	0.015	8.867	0.099	0.099	0.000	0.000	0.000	0.000
9	A	14	ILE	0	0.001	0.012	12.143	0.011	0.011	0.000	0.000	0.000	0.000
10	A	15	GLU	-1	-0.925	-0.956	8.540	1.599	1.599	0.000	0.000	0.000	0.000
11	A	16	ASN	0	-0.021	-0.027	10.828	-0.067	-0.067	0.000	0.000	0.000	0.000
12	A	17	LYS	1	0.959	0.998	13.636	-0.264	-0.264	0.000	0.000	0.000	0.000
13	A	18	SER	0	0.019	-0.005	14.817	-0.051	-0.051	0.000	0.000	0.000	0.000
14	A	19	PHE	0	-0.024	-0.026	11.442	0.028	0.028	0.000	0.000	0.000	0.000
15	A	20	SER	0	-0.017	-0.013	16.470	-0.022	-0.022	0.000	0.000	0.000	0.000
16	A	21	ILE	0	-0.022	-0.007	19.238	-0.033	-0.033	0.000	0.000	0.000	0.000
17	A	22	ILE	0	-0.029	-0.002	17.263	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	23	ASP	-1	-0.831	-0.924	19.539	0.523	0.523	0.000	0.000	0.000	0.000
19	A	24	GLU	-1	-1.027	-1.017	22.105	0.192	0.192	0.000	0.000	0.000	0.000
20	A	25	GLU	-1	-0.874	-0.927	24.254	0.184	0.184	0.000	0.000	0.000	0.000
21	A	26	ALA	0	-0.085	-0.045	23.776	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	27	GLY	0	0.002	0.006	25.761	-0.020	-0.020	0.000	0.000	0.000	0.000
23	A	28	PRO	0	-0.057	-0.025	27.414	0.021	0.021	0.000	0.000	0.000	0.000
24	A	29	HIS	0	0.040	0.010	23.869	-0.019	-0.019	0.000	0.000	0.000	0.000
25	A	30	SER	0	0.001	0.000	28.554	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	31	PHE	0	-0.054	-0.011	23.462	0.006	0.006	0.000	0.000	0.000	0.000
27	A	32	ALA	0	0.070	0.033	23.552	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	33	GLN	0	0.008	-0.012	18.655	0.069	0.069	0.000	0.000	0.000	0.000
29	A	34	GLU	-1	-0.801	-0.914	17.289	0.763	0.763	0.000	0.000	0.000	0.000
30	A	35	GLU	-1	-0.843	-0.945	18.122	0.544	0.544	0.000	0.000	0.000	0.000
31	A	36	TRP	0	-0.049	-0.034	19.691	0.010	0.010	0.000	0.000	0.000	0.000
32	A	37	GLU	-1	-0.907	-0.935	13.407	1.252	1.252	0.000	0.000	0.000	0.000
33	A	38	VAL	0	-0.014	-0.009	15.662	0.086	0.086	0.000	0.000	0.000	0.000
34	A	39	VAL	0	-0.010	-0.006	17.316	-0.018	-0.018	0.000	0.000	0.000	0.000
35	A	40	ARG	1	0.886	0.949	14.739	-0.811	-0.811	0.000	0.000	0.000	0.000
36	A	41	ARG	1	0.918	0.966	9.789	-1.533	-1.533	0.000	0.000	0.000	0.000
37	A	42	ILE	0	-0.012	-0.008	15.417	-0.055	-0.055	0.000	0.000	0.000	0.000
38	A	43	ILE	0	-0.028	-0.005	18.235	-0.051	-0.051	0.000	0.000	0.000	0.000
39	A	44	HIS	0	0.027	0.011	11.906	-0.037	-0.037	0.000	0.000	0.000	0.000
40	A	45	ALA	0	-0.056	-0.021	15.252	-0.046	-0.046	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.062	-0.039	16.561	-0.062	-0.062	0.000	0.000	0.000	0.000
42	A	47	ALA	0	-0.002	0.016	19.856	-0.031	-0.031	0.000	0.000	0.000	0.000
43	A	48	ASP	-1	-0.793	-0.886	21.542	0.170	0.170	0.000	0.000	0.000	0.000
44	A	49	PHE	0	0.074	0.009	23.344	0.029	0.029	0.000	0.000	0.000	0.000
45	A	50	ASP	-1	-0.862	-0.919	25.276	0.196	0.196	0.000	0.000	0.000	0.000
46	A	51	TYR	0	-0.006	-0.016	23.130	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	52	LYS	1	0.893	0.969	24.885	-0.219	-0.219	0.000	0.000	0.000	0.000
48	A	53	ASN	0	0.003	-0.006	25.675	0.012	0.012	0.000	0.000	0.000	0.000
49	A	54	ILE	0	-0.060	-0.016	26.881	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	55	THR	0	-0.043	-0.039	22.529	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	56	LYS	1	0.876	0.935	25.875	-0.220	-0.220	0.000	0.000	0.000	0.000
52	A	57	ILE	0	0.008	-0.004	21.253	0.008	0.008	0.000	0.000	0.000	0.000
53	A	58	HIS	0	0.048	0.056	25.285	0.011	0.011	0.000	0.000	0.000	0.000
54	A	59	PRO	0	0.074	0.036	25.299	0.034	0.034	0.000	0.000	0.000	0.000
55	A	60	GLN	0	0.033	0.006	25.197	0.006	0.006	0.000	0.000	0.000	0.000
56	A	61	ALA	0	-0.036	-0.014	22.766	0.019	0.019	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.054	0.019	17.590	0.037	0.037	0.000	0.000	0.000	0.000
58	A	63	ASP	-1	-0.837	-0.908	19.216	0.517	0.517	0.000	0.000	0.000	0.000
59	A	64	SER	0	-0.018	-0.024	20.960	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	65	GLY	0	0.019	0.016	19.077	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	66	ILE	0	-0.027	-0.014	15.035	0.049	0.049	0.000	0.000	0.000	0.000
62	A	67	GLN	0	-0.012	-0.011	17.356	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	68	ALA	0	0.053	0.017	20.143	-0.026	-0.026	0.000	0.000	0.000	0.000
64	A	69	LEU	0	0.009	-0.014	13.672	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	70	LYS	1	0.863	0.941	13.571	-0.873	-0.873	0.000	0.000	0.000	0.000
66	A	71	LYS	1	0.897	0.956	17.228	-0.313	-0.313	0.000	0.000	0.000	0.000
67	A	72	GLY	0	0.044	0.023	18.032	-0.045	-0.045	0.000	0.000	0.000	0.000
68	A	73	CYS	0	-0.082	-0.019	19.031	-0.027	-0.027	0.000	0.000	0.000	0.000
69	A	74	PRO	0	-0.019	-0.004	19.922	0.023	0.023	0.000	0.000	0.000	0.000
70	A	75	ILE	0	0.016	-0.016	16.401	0.030	0.030	0.000	0.000	0.000	0.000
71	A	76	VAL	0	0.022	0.011	20.458	-0.034	-0.034	0.000	0.000	0.000	0.000
72	A	77	CYS	0	-0.023	-0.002	20.020	0.036	0.036	0.000	0.000	0.000	0.000
73	A	78	ASP	-1	-0.714	-0.861	22.770	0.140	0.140	0.000	0.000	0.000	0.000
74	A	79	VAL	0	-0.035	-0.027	22.386	-0.028	-0.028	0.000	0.000	0.000	0.000
75	A	80	GLN	0	0.109	0.036	18.994	0.033	0.033	0.000	0.000	0.000	0.000
76	A	81	MET	0	-0.015	-0.022	18.299	0.003	0.003	0.000	0.000	0.000	0.000
77	A	82	ILE	0	0.027	0.024	16.982	0.002	0.002	0.000	0.000	0.000	0.000
78	A	83	LEU	0	0.062	0.027	15.825	0.046	0.046	0.000	0.000	0.000	0.000
79	A	84	SER	0	-0.086	-0.032	14.485	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	85	GLY	0	0.009	0.018	12.392	-0.085	-0.085	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.084	-0.057	10.987	0.143	0.143	0.000	0.000	0.000	0.000
82	A	87	ASN	0	0.016	0.009	6.776	-0.031	-0.031	0.000	0.000	0.000	0.000
83	A	88	PRO	0	0.070	0.014	9.223	0.268	0.268	0.000	0.000	0.000	0.000
84	A	89	GLU	-1	-0.889	-0.939	6.418	-0.447	-0.447	0.000	0.000	0.000	0.000
85	A	90	ARG	1	0.836	0.903	6.120	-2.253	-2.253	0.000	0.000	0.000	0.000
86	A	91	LEU	0	0.015	0.007	8.113	0.010	0.010	0.000	0.000	0.000	0.000
87	A	92	LYS	1	0.981	0.997	11.353	0.095	0.095	0.000	0.000	0.000	0.000
88	A	93	VAL	0	-0.064	-0.029	8.840	-0.064	-0.064	0.000	0.000	0.000	0.000
89	A	94	TYR	0	-0.034	-0.047	12.064	0.089	0.089	0.000	0.000	0.000	0.000
90	A	95	GLY	0	0.004	0.013	14.850	-0.066	-0.066	0.000	0.000	0.000	0.000
91	A	96	CYS	0	-0.059	0.000	15.709	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	97	LYS	1	0.928	0.982	16.867	-0.120	-0.120	0.000	0.000	0.000	0.000
93	A	98	THR	0	0.007	0.012	16.258	0.014	0.014	0.000	0.000	0.000	0.000
94	A	99	TYR	0	0.023	0.003	19.380	-0.035	-0.035	0.000	0.000	0.000	0.000
95	A	100	CYS	0	-0.033	-0.012	22.450	0.018	0.018	0.000	0.000	0.000	0.000
96	A	101	PHE	0	0.053	0.030	24.349	-0.014	-0.014	0.000	0.000	0.000	0.000
97	A	102	ILE	0	-0.052	-0.012	25.953	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	103	SER	0	-0.052	-0.046	27.044	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	104	ASP	-1	-0.780	-0.859	28.847	0.016	0.016	0.000	0.000	0.000	0.000
100	A	105	GLU	-1	-0.872	-0.951	30.996	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	106	ASP	-1	-0.794	-0.881	33.812	0.029	0.029	0.000	0.000	0.000	0.000
102	A	107	VAL	0	-0.016	0.002	31.603	0.004	0.004	0.000	0.000	0.000	0.000
103	A	108	ILE	0	-0.013	-0.008	32.204	0.005	0.005	0.000	0.000	0.000	0.000
104	A	109	GLU	-1	-0.840	-0.921	35.589	0.007	0.007	0.000	0.000	0.000	0.000
105	A	110	ASN	0	-0.027	-0.019	37.397	0.000	0.000	0.000	0.000	0.000	0.000
106	A	111	ALA	0	0.005	0.008	36.359	0.002	0.002	0.000	0.000	0.000	0.000
107	A	112	LYS	1	0.782	0.881	38.483	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	113	ARG	1	0.898	0.943	40.990	-0.021	-0.021	0.000	0.000	0.000	0.000
109	A	114	LYS	1	0.854	0.931	39.953	-0.053	-0.053	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.043	0.006	42.886	0.001	0.001	0.000	0.000	0.000	0.000
111	A	116	SER	0	-0.016	-0.018	38.831	0.003	0.003	0.000	0.000	0.000	0.000
112	A	117	THR	0	0.008	-0.009	34.683	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	118	ARG	1	1.027	0.998	31.968	-0.016	-0.016	0.000	0.000	0.000	0.000
114	A	119	ALA	0	0.007	-0.004	30.535	0.003	0.003	0.000	0.000	0.000	0.000
115	A	120	ILE	0	0.008	0.007	31.504	0.009	0.009	0.000	0.000	0.000	0.000
116	A	121	GLU	-1	-0.768	-0.876	34.432	0.062	0.062	0.000	0.000	0.000	0.000
117	A	122	SER	0	-0.047	-0.012	28.349	0.000	0.000	0.000	0.000	0.000	0.000
118	A	123	ILE	0	-0.021	-0.009	28.722	0.005	0.005	0.000	0.000	0.000	0.000
119	A	124	GLN	0	0.029	0.004	31.325	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	125	LYS	1	0.798	0.891	30.981	-0.035	-0.035	0.000	0.000	0.000	0.000
121	A	126	ALA	0	0.025	0.025	28.341	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	127	ASN	0	0.011	0.000	30.092	0.011	0.011	0.000	0.000	0.000	0.000
123	A	128	SER	0	-0.078	-0.034	32.843	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	129	PHE	0	-0.006	-0.013	30.087	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	130	ASN	0	-0.059	-0.033	30.961	0.006	0.006	0.000	0.000	0.000	0.000
126	A	131	LEU	0	-0.044	-0.022	25.743	0.012	0.012	0.000	0.000	0.000	0.000
127	A	132	LEU	0	0.006	-0.002	26.806	0.019	0.019	0.000	0.000	0.000	0.000
128	A	133	ASN	0	0.016	0.001	28.213	0.028	0.028	0.000	0.000	0.000	0.000
129	A	134	GLU	-1	-0.888	-0.961	26.023	0.242	0.242	0.000	0.000	0.000	0.000
130	A	135	SER	0	-0.093	-0.021	23.580	0.026	0.026	0.000	0.000	0.000	0.000
131	A	136	ILE	0	0.010	0.005	18.229	0.017	0.017	0.000	0.000	0.000	0.000
132	A	137	ILE	0	0.006	-0.007	22.229	-0.012	-0.012	0.000	0.000	0.000	0.000
133	A	138	VAL	0	-0.001	-0.003	19.379	0.022	0.022	0.000	0.000	0.000	0.000
134	A	139	ILE	0	-0.008	-0.003	22.571	-0.032	-0.032	0.000	0.000	0.000	0.000
135	A	140	GLY	0	0.036	0.002	22.510	0.014	0.014	0.000	0.000	0.000	0.000
136	A	141	ASN	0	-0.128	-0.065	23.495	-0.018	-0.018	0.000	0.000	0.000	0.000
137	A	142	ALA	0	0.101	0.034	26.317	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	143	PRO	0	0.017	0.000	29.630	0.007	0.007	0.000	0.000	0.000	0.000
139	A	144	THR	0	0.020	0.011	32.029	0.003	0.003	0.000	0.000	0.000	0.000
140	A	145	ALA	0	0.030	0.024	29.607	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	146	LEU	0	0.004	-0.002	29.081	0.007	0.007	0.000	0.000	0.000	0.000
142	A	147	LEU	0	-0.001	-0.010	31.345	0.002	0.002	0.000	0.000	0.000	0.000
143	A	148	GLU	-1	-0.883	-0.928	33.739	0.092	0.092	0.000	0.000	0.000	0.000
144	A	149	ILE	0	0.009	0.005	29.506	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	150	GLU	-1	-0.875	-0.943	32.833	0.122	0.122	0.000	0.000	0.000	0.000
146	A	151	LYS	1	0.914	0.926	35.071	-0.090	-0.090	0.000	0.000	0.000	0.000
147	A	152	LEU	0	-0.004	0.000	33.674	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	153	ILE	0	-0.038	-0.012	31.648	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	154	ARG	1	0.862	0.941	35.730	-0.109	-0.109	0.000	0.000	0.000	0.000
150	A	155	GLN	0	-0.079	-0.035	39.236	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	156	GLU	-1	-0.869	-0.945	37.503	0.086	0.086	0.000	0.000	0.000	0.000
152	A	157	GLY	0	-0.042	0.011	37.495	0.000	0.000	0.000	0.000	0.000	0.000
153	A	158	ILE	0	-0.079	-0.027	31.344	0.007	0.007	0.000	0.000	0.000	0.000
154	A	159	LYS	1	0.946	0.963	30.152	-0.197	-0.197	0.000	0.000	0.000	0.000
155	A	160	PRO	0	-0.022	0.023	26.681	0.005	0.005	0.000	0.000	0.000	0.000
156	A	161	ALA	0	0.025	0.006	23.417	0.002	0.002	0.000	0.000	0.000	0.000
157	A	162	LEU	0	-0.057	-0.037	20.290	0.020	0.020	0.000	0.000	0.000	0.000
158	A	163	ILE	0	-0.006	0.010	24.167	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	164	VAL	0	-0.003	-0.003	19.920	0.015	0.015	0.000	0.000	0.000	0.000
160	A	165	GLY	0	0.042	0.007	23.299	-0.023	-0.023	0.000	0.000	0.000	0.000
161	A	166	VAL	0	-0.025	-0.015	21.822	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	167	PRO	0	-0.011	0.010	25.061	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	168	VAL	0	-0.003	-0.004	26.538	0.003	0.003	0.000	0.000	0.000	0.000
164	A	169	GLY	0	-0.019	-0.020	28.574	-0.013	-0.013	0.000	0.000	0.000	0.000
165	A	170	PHE	0	-0.030	-0.046	32.144	0.007	0.007	0.000	0.000	0.000	0.000
166	A	171	VAL	0	-0.007	0.011	35.653	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	172	SER	0	0.072	0.033	35.961	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	173	ALA	0	-0.031	0.008	31.356	0.006	0.006	0.000	0.000	0.000	0.000
169	A	174	LYS	1	0.883	0.931	32.920	-0.111	-0.111	0.000	0.000	0.000	0.000
170	A	175	GLU	-1	-0.822	-0.921	34.515	0.118	0.118	0.000	0.000	0.000	0.000
171	A	176	SER	0	-0.036	-0.041	32.458	0.007	0.007	0.000	0.000	0.000	0.000
172	A	177	LYS	1	0.890	0.964	28.268	-0.186	-0.186	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.845	-0.908	32.423	0.137	0.137	0.000	0.000	0.000	0.000
174	A	179	SER	0	-0.070	-0.043	35.061	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	180	ILE	0	0.040	0.018	30.252	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	181	LEU	0	0.017	0.001	31.682	0.002	0.002	0.000	0.000	0.000	0.000
177	A	182	LYS	1	0.938	0.974	34.700	-0.119	-0.119	0.000	0.000	0.000	0.000
178	A	183	LEU	0	0.021	0.019	34.349	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	184	GLU	-1	-0.842	-0.912	32.682	0.214	0.214	0.000	0.000	0.000	0.000
180	A	185	TYR	0	-0.067	-0.027	36.033	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	186	TYR	0	-0.068	-0.045	38.962	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	187	ASN	0	-0.064	-0.025	38.291	0.000	0.000	0.000	0.000	0.000	0.000
183	A	188	VAL	0	-0.007	0.006	38.741	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	189	THR	0	-0.007	-0.019	34.192	0.002	0.002	0.000	0.000	0.000	0.000
185	A	190	SER	0	-0.010	0.005	32.504	0.000	0.000	0.000	0.000	0.000	0.000
186	A	191	ILE	0	-0.027	-0.007	28.361	0.013	0.013	0.000	0.000	0.000	0.000
187	A	192	PRO	0	-0.002	0.021	25.285	0.002	0.002	0.000	0.000	0.000	0.000
188	A	193	TYR	0	-0.011	-0.037	25.677	0.005	0.005	0.000	0.000	0.000	0.000
189	A	194	ILE	0	0.022	0.007	20.248	0.020	0.020	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.032	-0.008	24.283	-0.014	-0.014	0.000	0.000	0.000	0.000
191	A	196	THR	0	0.031	0.030	23.668	0.017	0.017	0.000	0.000	0.000	0.000
192	A	197	MET	0	-0.035	-0.013	26.755	-0.018	-0.018	0.000	0.000	0.000	0.000
193	A	198	GLY	0	0.051	0.030	30.472	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	199	ARG	1	0.954	0.952	31.769	-0.103	-0.103	0.000	0.000	0.000	0.000
195	A	200	LYS	1	0.852	0.920	26.998	-0.174	-0.174	0.000	0.000	0.000	0.000
196	A	201	GLY	0	0.053	0.024	24.680	0.014	0.014	0.000	0.000	0.000	0.000
197	A	202	GLY	0	0.034	0.007	22.960	-0.018	-0.018	0.000	0.000	0.000	0.000
198	A	203	SER	0	0.003	-0.009	19.814	0.036	0.036	0.000	0.000	0.000	0.000
199	A	204	THR	0	0.072	0.026	16.499	0.031	0.031	0.000	0.000	0.000	0.000
200	A	205	ILE	0	0.011	0.033	16.890	0.064	0.064	0.000	0.000	0.000	0.000
201	A	206	ALA	0	0.016	-0.002	18.103	0.066	0.066	0.000	0.000	0.000	0.000
202	A	207	VAL	0	-0.009	0.002	12.887	0.065	0.065	0.000	0.000	0.000	0.000
203	A	208	ALA	0	0.002	0.008	13.449	0.161	0.161	0.000	0.000	0.000	0.000
204	A	209	ILE	0	0.001	-0.002	14.154	0.157	0.157	0.000	0.000	0.000	0.000
205	A	210	LEU	0	0.010	0.006	14.233	0.097	0.097	0.000	0.000	0.000	0.000
206	A	211	HIS	0	0.006	-0.002	9.794	0.392	0.392	0.000	0.000	0.000	0.000
207	A	212	ALA	0	-0.015	0.010	10.302	0.421	0.421	0.000	0.000	0.000	0.000
208	A	213	LEU	0	0.016	0.015	12.489	0.110	0.110	0.000	0.000	0.000	0.000
209	A	214	LEU	0	0.002	-0.005	9.180	0.062	0.062	0.000	0.000	0.000	0.000
210	A	215	LEU	0	-0.018	-0.002	7.291	0.330	0.330	0.000	0.000	0.000	0.000
211	A	216	LEU	0	0.030	0.012	9.179	-0.049	-0.049	0.000	0.000	0.000	0.000
212	A	217	SER	0	0.005	0.032	11.631	-0.134	-0.134	0.000	0.000	0.000	0.000
213	A	218	SER	0	-0.026	-0.027	7.231	-0.339	-0.339	0.000	0.000	0.000	0.000
214	A	219	LYS	1	0.909	0.954	9.950	-1.229	-1.229	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.689	0.852	11.448	-0.847	-0.847	0.000	0.000	0.000	0.000
216	A	221	GLY	0	-0.029	-0.004	12.193	-0.159	-0.159	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:GLN)