FMO DATABASE

FMODB ID: 94QM2

Calculation Name: 1UAN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1UAN

Chain ID: A

ChEMBL ID:

UniProt ID: Q84BR2

Base Structure: X-ray

Registration Date: 2023-06-26

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	OptAll
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	220
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2610393.290526
FMO2-HF: Nuclear repulsion	2526882.155842
FMO2-HF: Total energy	-83511.134684
FMO2-MP2: Total energy	-83759.05377

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:1:MET)

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

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.
-22.059	-12.231	11.15	-8.331	-12.646	-0.06

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.077 / q_NPA : -0.027

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	3	ASP	-1	-0.769	-0.872	2.562	-11.273	-7.713	2.659	-2.277	-3.943	-0.021
4	A	4	LEU	0	-0.035	-0.022	3.945	0.844	0.974	0.008	0.012	-0.151	0.000
5	A	5	LEU	0	0.006	0.010	7.171	-0.076	-0.076	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.004	-0.001	9.354	0.201	0.201	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.002	-0.006	11.929	-0.004	-0.004	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.032	0.022	14.059	0.075	0.075	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.016	-0.001	17.376	0.013	0.013	0.000	0.000	0.000	0.000
10	A	10	HIS	0	0.029	0.002	20.459	0.036	0.036	0.000	0.000	0.000	0.000
11	A	11	PRO	0	-0.009	0.008	19.914	-0.027	-0.027	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.744	-0.853	20.827	-0.256	-0.256	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.801	-0.869	21.672	-0.374	-0.374	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.053	0.018	17.826	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.726	-0.827	18.290	-0.549	-0.549	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.010	-0.009	19.737	0.015	0.015	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.041	-0.008	20.647	0.030	0.030	0.000	0.000	0.000	0.000
18	A	18	CYS	0	-0.028	-0.006	15.578	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.057	0.023	16.212	-0.064	-0.064	0.000	0.000	0.000	0.000
20	A	20	GLY	0	-0.007	-0.008	17.002	-0.015	-0.015	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.035	-0.056	13.314	0.008	0.008	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.017	-0.005	11.263	-0.090	-0.090	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.011	0.010	12.499	-0.054	-0.054	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.750	0.851	13.925	0.506	0.506	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.006	0.001	9.087	0.008	0.008	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.825	0.910	9.354	0.782	0.782	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.043	-0.015	11.253	0.084	0.084	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.924	-0.958	11.294	-0.574	-0.574	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.027	-0.004	9.906	0.023	0.023	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.057	-0.018	5.696	-0.026	-0.026	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.044	-0.038	3.759	0.127	0.381	0.004	-0.036	-0.221	0.000
32	A	32	THR	0	-0.004	-0.020	5.280	-0.824	-0.824	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.044	0.006	8.020	0.118	0.118	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.039	-0.017	10.451	0.011	0.011	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.012	-0.013	10.440	-0.023	-0.023	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.780	-0.862	12.887	-0.523	-0.523	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.008	-0.019	15.706	0.029	0.029	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.003	0.001	17.991	0.039	0.039	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.831	0.887	19.956	0.227	0.227	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.014	0.020	22.813	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.831	-0.918	25.361	-0.206	-0.206	0.000	0.000	0.000	0.000
42	A	42	MET	0	-0.049	-0.007	28.231	0.020	0.020	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.009	0.008	29.032	0.009	0.009	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.078	-0.037	27.950	0.002	0.002	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.873	0.909	30.020	0.192	0.192	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.017	0.026	31.256	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.053	-0.061	31.529	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	PRO	0	0.027	-0.009	26.998	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.805	-0.876	26.349	-0.165	-0.165	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.823	-0.882	27.050	-0.156	-0.156	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.824	0.891	24.426	0.259	0.259	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.816	-0.900	21.707	-0.280	-0.280	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.811	0.890	22.328	0.134	0.134	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.819	-0.876	24.146	-0.247	-0.247	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.037	0.022	18.568	-0.022	-0.022	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.020	0.013	19.346	-0.053	-0.053	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.768	-0.845	20.076	-0.295	-0.295	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.014	0.006	20.895	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.014	-0.039	16.020	-0.066	-0.066	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.784	0.863	16.367	0.231	0.231	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.058	-0.020	18.083	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.041	-0.020	15.187	0.008	0.008	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.002	0.015	14.122	-0.067	-0.067	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.066	-0.029	11.593	-0.067	-0.067	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.773	-0.854	8.108	-0.845	-0.845	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.041	-0.027	7.731	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.747	0.818	9.874	0.613	0.613	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.003	0.005	12.482	0.052	0.052	0.000	0.000	0.000	0.000
69	A	69	ASN	0	-0.047	-0.048	13.382	0.031	0.031	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.032	-0.014	13.311	0.009	0.009	0.000	0.000	0.000	0.000
71	A	71	GLY	0	-0.024	0.005	17.031	0.044	0.044	0.000	0.000	0.000	0.000
72	A	72	PHE	0	-0.035	-0.027	17.489	0.031	0.031	0.000	0.000	0.000	0.000
73	A	73	PRO	0	0.017	0.011	22.168	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.864	-0.955	25.492	-0.228	-0.228	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.011	0.002	26.318	0.017	0.017	0.000	0.000	0.000	0.000
76	A	76	GLY	0	-0.031	-0.014	26.792	0.017	0.017	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.057	-0.008	20.929	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.006	-0.021	23.530	0.012	0.012	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.794	-0.867	21.424	-0.157	-0.157	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.002	0.001	23.171	0.022	0.022	0.000	0.000	0.000	0.000
81	A	81	PRO	0	-0.001	-0.022	22.390	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.847	-0.905	21.078	-0.104	-0.104	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.061	0.030	19.875	-0.022	-0.022	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.843	0.888	17.928	0.083	0.083	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.014	-0.005	16.515	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.890	0.934	15.477	0.143	0.143	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.023	0.024	12.395	-0.036	-0.036	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.012	0.000	11.843	-0.070	-0.070	0.000	0.000	0.000	0.000
89	A	89	GLN	0	0.006	-0.002	11.040	0.040	0.040	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.016	-0.004	9.836	0.068	0.068	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.008	0.009	7.354	-0.191	-0.191	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.832	0.915	6.257	-0.314	-0.314	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.850	0.933	6.084	0.899	0.899	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.014	-0.004	3.825	0.050	0.579	0.003	-0.168	-0.363	-0.001
95	A	95	ARG	1	0.904	0.967	2.152	-12.857	-10.016	4.706	-3.838	-3.709	-0.018
96	A	96	PRO	0	0.008	0.019	2.655	-2.798	-0.747	1.805	-1.577	-2.279	-0.019
97	A	97	ARG	1	0.858	0.899	2.696	3.406	3.869	1.965	-0.447	-1.980	-0.001
98	A	98	VAL	0	-0.019	-0.011	5.642	0.671	0.671	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.023	0.008	8.310	-0.262	-0.262	0.000	0.000	0.000	0.000
100	A	100	PHE	0	-0.003	0.000	10.943	0.143	0.143	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.050	0.023	14.113	-0.037	-0.037	0.000	0.000	0.000	0.000
102	A	102	PRO	0	0.026	0.019	16.814	0.027	0.027	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.005	0.012	20.633	0.011	0.011	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.792	-0.865	23.098	-0.179	-0.179	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.009	0.005	25.030	0.016	0.016	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.736	-0.871	26.849	-0.256	-0.256	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.853	0.915	29.010	0.185	0.185	0.000	0.000	0.000	0.000
108	A	108	HIS	0	0.015	0.011	27.239	0.017	0.017	0.000	0.000	0.000	0.000
109	A	109	PRO	0	0.056	0.030	27.549	-0.016	-0.016	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.731	-0.884	24.244	-0.217	-0.217	0.000	0.000	0.000	0.000
111	A	111	HIS	1	0.766	0.875	23.016	0.268	0.268	0.000	0.000	0.000	0.000
112	A	112	THR	0	0.003	-0.007	22.893	-0.017	-0.017	0.000	0.000	0.000	0.000
113	A	113	ALA	0	-0.027	-0.006	23.756	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.028	0.002	19.093	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.058	-0.027	18.624	-0.026	-0.026	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.828	0.873	19.332	0.160	0.160	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.012	0.007	17.931	0.008	0.008	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.021	0.012	15.006	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.003	0.001	14.943	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.001	-0.005	16.793	0.030	0.030	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.005	-0.001	13.717	0.050	0.050	0.000	0.000	0.000	0.000
122	A	122	VAL	0	0.024	0.003	11.290	0.049	0.049	0.000	0.000	0.000	0.000
123	A	123	HIS	0	-0.018	-0.001	13.161	0.078	0.078	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.022	-0.026	15.713	0.059	0.059	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.024	0.023	10.268	0.073	0.073	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.064	0.042	12.214	0.147	0.147	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.039	-0.020	13.491	0.032	0.032	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.958	0.960	16.562	-0.243	-0.243	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.938	0.961	17.481	-0.126	-0.126	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.026	0.035	16.770	-0.028	-0.028	0.000	0.000	0.000	0.000
131	A	131	PRO	0	-0.034	-0.013	18.227	0.038	0.038	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.029	-0.018	13.747	-0.042	-0.042	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.917	-0.949	13.998	0.284	0.284	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.009	0.001	11.229	0.029	0.029	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.914	-0.962	9.411	0.803	0.803	0.000	0.000	0.000	0.000
136	A	136	PRO	0	-0.050	-0.028	10.195	0.025	0.025	0.000	0.000	0.000	0.000
137	A	137	PHE	0	-0.034	-0.011	5.016	0.494	0.494	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.867	0.936	8.721	-0.395	-0.395	0.000	0.000	0.000	0.000
139	A	139	VAL	0	0.016	0.018	7.763	0.049	0.049	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.863	-0.899	8.180	-0.661	-0.661	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.811	0.883	10.029	0.763	0.763	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.006	0.014	11.239	-0.152	-0.152	0.000	0.000	0.000	0.000
143	A	143	PHE	0	-0.036	-0.017	13.540	0.078	0.078	0.000	0.000	0.000	0.000
144	A	144	PHE	0	-0.008	-0.013	16.147	-0.041	-0.041	0.000	0.000	0.000	0.000
145	A	145	TYR	0	0.018	-0.018	17.553	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	146	PRO	0	-0.002	0.013	20.229	0.021	0.021	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.049	0.030	24.055	-0.014	-0.014	0.000	0.000	0.000	0.000
148	A	148	ASN	0	-0.050	-0.048	25.817	0.020	0.020	0.000	0.000	0.000	0.000
149	A	149	HIS	0	-0.002	0.013	29.204	0.018	0.018	0.000	0.000	0.000	0.000
150	A	150	PRO	0	-0.003	-0.014	29.603	-0.014	-0.014	0.000	0.000	0.000	0.000
151	A	151	PHE	0	0.001	-0.007	26.393	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.030	0.012	28.036	0.010	0.010	0.000	0.000	0.000	0.000
153	A	153	PRO	0	-0.052	-0.006	24.355	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	154	SER	0	0.025	0.007	21.673	0.011	0.011	0.000	0.000	0.000	0.000
155	A	155	PHE	0	-0.035	-0.016	16.146	0.013	0.013	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.002	0.008	21.443	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.024	0.022	16.029	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.875	0.948	19.148	0.252	0.252	0.000	0.000	0.000	0.000
159	A	159	ILE	0	0.030	0.010	18.111	-0.029	-0.029	0.000	0.000	0.000	0.000
160	A	160	SER	0	-0.047	-0.071	20.573	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.019	0.001	20.758	0.014	0.014	0.000	0.000	0.000	0.000
162	A	162	PHE	0	0.052	0.032	17.555	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	163	ILE	0	-0.040	-0.006	20.806	-0.019	-0.019	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.798	-0.908	23.544	-0.235	-0.235	0.000	0.000	0.000	0.000
165	A	165	GLN	0	-0.023	-0.015	17.260	0.015	0.015	0.000	0.000	0.000	0.000
166	A	166	TRP	0	-0.069	-0.029	20.597	0.003	0.003	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.804	-0.901	21.618	-0.223	-0.223	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.001	-0.001	23.924	0.009	0.009	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.004	-0.002	20.324	0.007	0.007	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.014	-0.005	22.298	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.020	-0.032	24.638	0.015	0.015	0.000	0.000	0.000	0.000
172	A	172	ALA	0	0.005	0.020	24.341	0.020	0.020	0.000	0.000	0.000	0.000
173	A	173	TYR	0	-0.060	-0.047	20.538	0.023	0.023	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.981	0.989	27.430	0.197	0.197	0.000	0.000	0.000	0.000
175	A	175	SER	0	-0.030	-0.012	29.366	0.014	0.014	0.000	0.000	0.000	0.000
176	A	176	GLN	0	-0.065	-0.020	27.564	0.028	0.028	0.000	0.000	0.000	0.000
177	A	177	PHE	0	-0.032	-0.031	26.460	0.011	0.011	0.000	0.000	0.000	0.000
178	A	178	THR	0	-0.082	-0.046	32.022	0.013	0.013	0.000	0.000	0.000	0.000
179	A	186	VAL	0	0.010	0.003	29.150	0.000	0.000	0.000	0.000	0.000	0.000
180	A	187	GLY	0	0.067	0.026	32.206	0.004	0.004	0.000	0.000	0.000	0.000
181	A	188	PRO	0	0.055	0.029	32.671	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	189	LYS	1	0.837	0.879	33.446	0.139	0.139	0.000	0.000	0.000	0.000
183	A	190	GLY	0	-0.033	-0.007	32.091	0.001	0.001	0.000	0.000	0.000	0.000
184	A	191	VAL	0	0.022	0.016	27.962	-0.013	-0.013	0.000	0.000	0.000	0.000
185	A	192	GLU	-1	-0.749	-0.857	29.682	-0.164	-0.164	0.000	0.000	0.000	0.000
186	A	193	ALA	0	0.008	0.009	31.840	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	194	ARG	1	0.859	0.924	25.164	0.294	0.294	0.000	0.000	0.000	0.000
188	A	195	LYS	1	0.836	0.909	27.053	0.207	0.207	0.000	0.000	0.000	0.000
189	A	196	ALA	0	-0.008	-0.008	28.560	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	197	MET	0	-0.027	-0.006	26.793	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	198	ARG	1	0.814	0.892	21.150	0.377	0.377	0.000	0.000	0.000	0.000
192	A	199	ARG	1	0.852	0.927	26.509	0.182	0.182	0.000	0.000	0.000	0.000
193	A	200	TYR	0	-0.013	-0.001	29.429	0.006	0.006	0.000	0.000	0.000	0.000
194	A	201	TRP	0	0.039	-0.003	26.353	0.006	0.006	0.000	0.000	0.000	0.000
195	A	202	GLY	0	0.012	0.006	26.501	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	203	ASN	0	0.006	0.000	27.389	0.008	0.008	0.000	0.000	0.000	0.000
197	A	204	TYR	0	-0.025	-0.012	29.727	0.014	0.014	0.000	0.000	0.000	0.000
198	A	205	LEU	0	-0.024	-0.009	25.805	0.006	0.006	0.000	0.000	0.000	0.000
199	A	206	GLY	0	-0.012	0.013	28.392	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	207	VAL	0	-0.088	-0.038	24.770	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	208	ASP	-1	-0.759	-0.854	27.035	-0.210	-0.210	0.000	0.000	0.000	0.000
202	A	209	TYR	0	0.028	-0.001	24.770	0.008	0.008	0.000	0.000	0.000	0.000
203	A	210	ALA	0	-0.004	-0.010	22.401	-0.014	-0.014	0.000	0.000	0.000	0.000
204	A	211	GLU	-1	-0.721	-0.808	18.293	-0.498	-0.498	0.000	0.000	0.000	0.000
205	A	212	PRO	0	-0.033	-0.017	20.920	-0.010	-0.010	0.000	0.000	0.000	0.000
206	A	213	PHE	0	0.012	0.003	16.879	-0.025	-0.025	0.000	0.000	0.000	0.000
207	A	214	VAL	0	-0.011	-0.012	20.191	0.039	0.039	0.000	0.000	0.000	0.000
208	A	215	SER	0	0.010	-0.022	19.113	-0.057	-0.057	0.000	0.000	0.000	0.000
209	A	216	PRO	0	-0.011	0.005	19.461	0.026	0.026	0.000	0.000	0.000	0.000
210	A	217	LEU	0	-0.004	0.001	19.097	0.032	0.032	0.000	0.000	0.000	0.000
211	A	218	PRO	0	0.015	0.024	21.299	-0.029	-0.029	0.000	0.000	0.000	0.000
212	A	219	VAL	0	0.021	0.009	17.884	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	220	LEU	0	-0.006	-0.005	16.115	0.027	0.027	0.000	0.000	0.000	0.000
214	A	221	TYR	0	0.004	0.007	17.571	-0.037	-0.037	0.000	0.000	0.000	0.000
215	A	222	VAL	0	0.028	0.015	19.305	0.030	0.030	0.000	0.000	0.000	0.000
216	A	223	PRO	0	0.013	0.004	21.749	-0.011	-0.011	0.000	0.000	0.000	0.000
217	A	224	TRP	0	0.040	0.033	23.690	0.003	0.003	0.000	0.000	0.000	0.000
218	A	225	SER	0	-0.078	-0.040	19.276	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	226	ARG	1	0.988	0.984	20.069	0.190	0.190	0.000	0.000	0.000	0.000
220	A	227	ALA	0	0.037	0.032	18.645	-0.046	-0.046	0.000	0.000	0.000	0.000

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