FMO DATABASE

FMODB ID: LZR79

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	OptHSide
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	-2603479.698945
FMO2-HF: Nuclear repulsion	2519969.083958
FMO2-HF: Total energy	-83510.614987
FMO2-MP2: Total energy	-83758.611471

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.
-21.767	-12.788	12.964	-8.681	-13.259	-0.057

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 : -0.064 / q_NPA : -0.023

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	-0.767	-0.894	2.529	-11.283	-7.795	3.993	-2.754	-4.726	-0.022
4	A	4	LEU	0	-0.032	-0.015	3.565	1.173	1.241	0.026	0.120	-0.214	0.000
5	A	5	LEU	0	-0.010	0.001	6.894	-0.160	-0.160	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.005	0.002	8.971	0.280	0.280	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.003	-0.002	11.799	-0.030	-0.030	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.051	0.013	14.011	0.073	0.073	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.020	-0.003	17.500	0.008	0.008	0.000	0.000	0.000	0.000
10	A	10	HIS	0	0.041	0.025	20.567	0.039	0.039	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.030	0.014	19.980	-0.031	-0.031	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.829	-0.908	20.728	-0.312	-0.312	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.785	-0.853	21.006	-0.444	-0.444	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.052	0.014	17.418	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.734	-0.835	18.049	-0.646	-0.646	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.025	-0.012	19.474	0.021	0.021	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.022	-0.011	20.383	0.030	0.030	0.000	0.000	0.000	0.000
18	A	18	CYS	0	-0.046	-0.014	15.415	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.061	0.031	16.280	-0.066	-0.066	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.005	-0.001	17.029	-0.024	-0.024	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.034	-0.057	13.403	0.001	0.001	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.023	-0.008	11.146	-0.105	-0.105	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.001	0.010	12.398	-0.084	-0.084	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.778	0.870	14.293	0.583	0.583	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.007	-0.003	9.034	0.012	0.012	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.864	0.945	9.513	0.986	0.986	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.038	-0.011	10.920	0.083	0.083	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.926	-0.948	11.020	-0.598	-0.598	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.029	-0.009	9.184	0.032	0.032	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.074	-0.030	5.414	-0.134	-0.134	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.032	-0.029	3.756	0.103	0.376	0.006	-0.040	-0.238	0.000
32	A	32	THR	0	-0.009	-0.028	5.241	-0.982	-0.982	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.040	0.009	7.835	0.100	0.100	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.014	0.002	9.852	0.037	0.037	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.022	-0.016	10.726	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.807	-0.883	12.807	-0.618	-0.618	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.013	-0.025	15.814	0.019	0.019	0.000	0.000	0.000	0.000
38	A	38	THR	0	0.013	0.016	18.118	0.049	0.049	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.891	0.928	19.481	0.276	0.276	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.010	0.014	22.486	0.002	0.002	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.816	-0.919	25.210	-0.241	-0.241	0.000	0.000	0.000	0.000
42	A	42	MET	0	-0.073	-0.026	27.960	0.023	0.023	0.000	0.000	0.000	0.000
43	A	43	GLY	0	-0.002	-0.004	29.192	0.011	0.011	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.067	-0.016	27.658	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.885	0.923	29.658	0.225	0.225	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.007	0.008	30.869	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.054	-0.062	31.223	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	48	PRO	0	0.023	-0.011	26.968	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.789	-0.889	26.127	-0.195	-0.195	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.850	-0.888	26.711	-0.190	-0.190	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.872	0.934	24.418	0.317	0.317	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.877	-0.932	21.812	-0.330	-0.330	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.814	0.894	22.288	0.161	0.161	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.813	-0.869	23.830	-0.298	-0.298	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.025	0.018	18.301	-0.030	-0.030	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.009	0.017	19.089	-0.063	-0.063	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.768	-0.848	19.933	-0.356	-0.356	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.004	-0.002	20.463	-0.017	-0.017	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.012	-0.040	15.738	-0.080	-0.080	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.783	0.861	16.351	0.283	0.283	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.060	-0.017	17.943	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.038	-0.025	15.335	0.009	0.009	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.005	0.014	14.085	-0.070	-0.070	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.076	-0.034	11.478	-0.110	-0.110	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.796	-0.862	7.827	-1.111	-1.111	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.035	-0.024	7.310	0.071	0.071	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.768	0.835	9.441	0.764	0.764	0.000	0.000	0.000	0.000
68	A	68	GLY	0	-0.012	0.002	12.137	0.083	0.083	0.000	0.000	0.000	0.000
69	A	69	ASN	0	-0.029	-0.045	12.967	0.032	0.032	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.053	-0.022	13.257	0.025	0.025	0.000	0.000	0.000	0.000
71	A	71	GLY	0	-0.030	0.001	16.749	0.052	0.052	0.000	0.000	0.000	0.000
72	A	72	PHE	0	-0.053	-0.038	17.892	0.035	0.035	0.000	0.000	0.000	0.000
73	A	73	PRO	0	0.029	0.011	22.062	-0.014	-0.014	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.846	-0.931	25.609	-0.276	-0.276	0.000	0.000	0.000	0.000
75	A	75	GLY	0	-0.008	-0.007	26.455	0.021	0.021	0.000	0.000	0.000	0.000
76	A	76	GLY	0	-0.044	-0.021	26.967	0.018	0.018	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.039	-0.001	21.243	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.001	-0.023	23.764	0.015	0.015	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.812	-0.878	22.065	-0.190	-0.190	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.002	0.001	23.729	0.024	0.024	0.000	0.000	0.000	0.000
81	A	81	PRO	0	0.009	-0.017	22.785	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.833	-0.895	21.606	-0.135	-0.135	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.061	0.027	20.173	-0.028	-0.028	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.866	0.909	18.340	0.109	0.109	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.031	-0.018	16.920	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.887	0.932	16.074	0.166	0.166	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.022	0.022	12.692	-0.042	-0.042	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.007	-0.004	12.313	-0.076	-0.076	0.000	0.000	0.000	0.000
89	A	89	GLN	0	-0.017	-0.018	11.305	0.026	0.026	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.024	-0.020	9.984	0.073	0.073	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.021	0.008	7.833	-0.238	-0.238	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.844	0.927	6.553	-0.416	-0.416	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.912	0.974	6.714	1.000	1.000	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.028	-0.025	3.854	0.874	1.204	0.000	-0.069	-0.260	0.000
95	A	95	ARG	1	0.909	0.971	2.226	-12.634	-9.621	4.466	-3.862	-3.617	-0.021
96	A	96	PRO	0	0.007	0.022	2.621	-2.935	-0.947	1.265	-1.442	-1.811	-0.015
97	A	97	ARG	1	0.859	0.909	2.537	3.106	2.925	3.208	-0.634	-2.393	0.001
98	A	98	VAL	0	-0.008	-0.006	5.778	0.624	0.624	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.030	0.009	8.289	-0.364	-0.364	0.000	0.000	0.000	0.000
100	A	100	PHE	0	-0.016	-0.012	10.797	0.175	0.175	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.027	0.013	14.053	-0.050	-0.050	0.000	0.000	0.000	0.000
102	A	102	PRO	0	0.041	0.028	16.478	0.030	0.030	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.017	0.010	20.204	0.019	0.019	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.783	-0.871	22.808	-0.208	-0.208	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.029	-0.004	24.984	0.016	0.016	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.738	-0.873	26.824	-0.300	-0.300	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.878	0.942	29.008	0.211	0.211	0.000	0.000	0.000	0.000
108	A	108	HIS	0	0.005	0.000	27.570	0.018	0.018	0.000	0.000	0.000	0.000
109	A	109	PRO	0	0.075	0.030	27.623	-0.016	-0.016	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.737	-0.875	24.318	-0.265	-0.265	0.000	0.000	0.000	0.000
111	A	111	HIS	1	0.736	0.858	22.959	0.325	0.325	0.000	0.000	0.000	0.000
112	A	112	THR	0	0.012	0.006	22.748	-0.021	-0.021	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.007	0.007	23.743	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.009	0.000	19.108	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.058	-0.029	18.736	-0.025	-0.025	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.846	0.876	19.433	0.190	0.190	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.026	-0.004	18.166	0.011	0.011	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.004	0.008	14.951	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	VAL	0	0.007	0.007	15.341	0.004	0.004	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.005	-0.005	17.169	0.033	0.033	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.002	-0.005	14.050	0.049	0.049	0.000	0.000	0.000	0.000
122	A	122	VAL	0	0.040	0.015	11.648	0.042	0.042	0.000	0.000	0.000	0.000
123	A	123	HIS	0	-0.041	-0.013	13.483	0.080	0.080	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.009	-0.025	16.120	0.061	0.061	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.024	0.023	10.651	0.077	0.077	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.053	0.037	12.390	0.146	0.146	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.075	-0.035	13.650	0.057	0.057	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.966	0.964	16.740	-0.237	-0.237	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.937	0.953	17.738	-0.124	-0.124	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.024	0.042	16.917	-0.025	-0.025	0.000	0.000	0.000	0.000
131	A	131	PRO	0	-0.034	-0.006	18.585	0.038	0.038	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.037	-0.029	14.044	-0.041	-0.041	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.889	-0.935	14.376	0.270	0.270	0.000	0.000	0.000	0.000
134	A	134	GLY	0	-0.019	-0.010	11.607	0.019	0.019	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.932	-0.972	9.740	0.783	0.783	0.000	0.000	0.000	0.000
136	A	136	PRO	0	-0.036	-0.021	10.463	0.007	0.007	0.000	0.000	0.000	0.000
137	A	137	PHE	0	-0.035	-0.015	5.089	0.439	0.439	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.916	0.955	9.258	-0.403	-0.403	0.000	0.000	0.000	0.000
139	A	139	VAL	0	0.017	0.020	8.071	0.031	0.031	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.849	-0.889	8.690	-0.440	-0.440	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.802	0.880	10.341	0.681	0.681	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.005	0.011	11.533	-0.175	-0.175	0.000	0.000	0.000	0.000
143	A	143	PHE	0	-0.037	-0.017	13.584	0.089	0.089	0.000	0.000	0.000	0.000
144	A	144	PHE	0	-0.007	-0.019	16.345	-0.052	-0.052	0.000	0.000	0.000	0.000
145	A	145	TYR	0	-0.002	-0.020	17.301	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	PRO	0	0.006	0.016	20.170	0.019	0.019	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.028	0.010	23.632	-0.024	-0.024	0.000	0.000	0.000	0.000
148	A	148	ASN	0	-0.092	-0.078	25.747	0.028	0.028	0.000	0.000	0.000	0.000
149	A	149	HIS	0	-0.005	0.016	29.004	0.020	0.020	0.000	0.000	0.000	0.000
150	A	150	PRO	0	0.009	-0.007	29.219	-0.017	-0.017	0.000	0.000	0.000	0.000
151	A	151	PHE	0	0.013	-0.001	26.418	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.022	0.010	28.355	0.008	0.008	0.000	0.000	0.000	0.000
153	A	153	PRO	0	-0.060	-0.013	24.564	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	154	SER	0	0.015	0.003	21.833	0.014	0.014	0.000	0.000	0.000	0.000
155	A	155	PHE	0	-0.031	-0.011	16.363	0.020	0.020	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.006	-0.001	21.567	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.012	0.015	16.058	0.005	0.005	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.937	0.978	19.204	0.291	0.291	0.000	0.000	0.000	0.000
159	A	159	ILE	0	0.032	0.004	18.106	-0.036	-0.036	0.000	0.000	0.000	0.000
160	A	160	SER	0	-0.066	-0.079	20.553	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.001	0.006	20.879	0.014	0.014	0.000	0.000	0.000	0.000
162	A	162	PHE	0	0.036	0.018	17.384	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	163	ILE	0	-0.047	-0.011	20.642	-0.022	-0.022	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.836	-0.927	23.601	-0.279	-0.279	0.000	0.000	0.000	0.000
165	A	165	GLN	0	-0.032	-0.024	17.058	0.014	0.014	0.000	0.000	0.000	0.000
166	A	166	TRP	0	-0.076	-0.023	20.573	0.009	0.009	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.815	-0.916	21.603	-0.261	-0.261	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.010	-0.002	23.701	0.013	0.013	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.008	-0.005	20.388	0.008	0.008	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.004	-0.007	22.393	0.003	0.003	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.012	-0.017	24.484	0.018	0.018	0.000	0.000	0.000	0.000
172	A	172	ALA	0	-0.009	0.010	24.124	0.024	0.024	0.000	0.000	0.000	0.000
173	A	173	TYR	0	-0.050	-0.042	20.401	0.022	0.022	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.980	0.985	27.218	0.236	0.236	0.000	0.000	0.000	0.000
175	A	175	SER	0	-0.048	-0.039	29.268	0.015	0.015	0.000	0.000	0.000	0.000
176	A	176	GLN	0	-0.045	-0.012	27.751	0.029	0.029	0.000	0.000	0.000	0.000
177	A	177	PHE	0	-0.038	-0.029	26.252	0.014	0.014	0.000	0.000	0.000	0.000
178	A	178	THR	0	-0.052	-0.008	31.471	0.009	0.009	0.000	0.000	0.000	0.000
179	A	186	VAL	0	0.006	0.007	28.677	0.001	0.001	0.000	0.000	0.000	0.000
180	A	187	GLY	0	0.061	0.017	31.967	0.002	0.002	0.000	0.000	0.000	0.000
181	A	188	PRO	0	0.058	0.024	32.132	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	189	LYS	1	0.845	0.894	33.556	0.166	0.166	0.000	0.000	0.000	0.000
183	A	190	GLY	0	-0.004	0.003	31.704	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	191	VAL	0	0.054	0.021	27.956	-0.011	-0.011	0.000	0.000	0.000	0.000
185	A	192	GLU	-1	-0.784	-0.867	29.580	-0.191	-0.191	0.000	0.000	0.000	0.000
186	A	193	ALA	0	0.008	0.004	31.929	0.000	0.000	0.000	0.000	0.000	0.000
187	A	194	ARG	1	0.896	0.959	24.917	0.332	0.332	0.000	0.000	0.000	0.000
188	A	195	LYS	1	0.890	0.936	27.285	0.242	0.242	0.000	0.000	0.000	0.000
189	A	196	ALA	0	0.014	-0.001	28.630	0.001	0.001	0.000	0.000	0.000	0.000
190	A	197	MET	0	-0.026	-0.001	26.321	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	198	ARG	1	0.834	0.905	21.121	0.438	0.438	0.000	0.000	0.000	0.000
192	A	199	ARG	1	0.859	0.937	26.766	0.211	0.211	0.000	0.000	0.000	0.000
193	A	200	TYR	0	-0.017	-0.009	29.609	0.007	0.007	0.000	0.000	0.000	0.000
194	A	201	TRP	0	0.035	-0.009	26.726	0.007	0.007	0.000	0.000	0.000	0.000
195	A	202	GLY	0	0.019	0.008	26.663	0.001	0.001	0.000	0.000	0.000	0.000
196	A	203	ASN	0	0.006	0.007	27.483	0.009	0.009	0.000	0.000	0.000	0.000
197	A	204	TYR	0	-0.038	-0.014	30.032	0.015	0.015	0.000	0.000	0.000	0.000
198	A	205	LEU	0	-0.037	-0.019	26.162	0.008	0.008	0.000	0.000	0.000	0.000
199	A	206	GLY	0	-0.012	0.015	28.267	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	207	VAL	0	-0.095	-0.045	24.617	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	208	ASP	-1	-0.819	-0.885	27.336	-0.232	-0.232	0.000	0.000	0.000	0.000
202	A	209	TYR	0	0.028	0.001	24.648	0.006	0.006	0.000	0.000	0.000	0.000
203	A	210	ALA	0	-0.003	-0.005	22.491	-0.015	-0.015	0.000	0.000	0.000	0.000
204	A	211	GLU	-1	-0.733	-0.820	18.471	-0.567	-0.567	0.000	0.000	0.000	0.000
205	A	212	PRO	0	-0.007	-0.001	20.867	-0.015	-0.015	0.000	0.000	0.000	0.000
206	A	213	PHE	0	0.028	0.007	16.748	-0.032	-0.032	0.000	0.000	0.000	0.000
207	A	214	VAL	0	0.007	0.004	20.480	0.042	0.042	0.000	0.000	0.000	0.000
208	A	215	SER	0	-0.001	-0.026	19.171	-0.060	-0.060	0.000	0.000	0.000	0.000
209	A	216	PRO	0	-0.017	-0.004	19.859	0.027	0.027	0.000	0.000	0.000	0.000
210	A	217	LEU	0	-0.009	0.007	18.860	0.034	0.034	0.000	0.000	0.000	0.000
211	A	218	PRO	0	0.039	0.034	21.652	-0.030	-0.030	0.000	0.000	0.000	0.000
212	A	219	VAL	0	0.017	0.000	18.151	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	220	LEU	0	-0.017	-0.006	16.509	0.032	0.032	0.000	0.000	0.000	0.000
214	A	221	TYR	0	0.017	0.015	18.034	-0.030	-0.030	0.000	0.000	0.000	0.000
215	A	222	VAL	0	0.031	0.014	19.126	0.031	0.031	0.000	0.000	0.000	0.000
216	A	223	PRO	0	0.012	0.006	21.567	-0.014	-0.014	0.000	0.000	0.000	0.000
217	A	224	TRP	0	0.038	0.022	23.576	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	225	SER	0	-0.087	-0.043	19.590	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	226	ARG	1	0.961	0.969	20.008	0.207	0.207	0.000	0.000	0.000	0.000
220	A	227	ALA	0	0.044	0.038	19.347	-0.041	-0.041	0.000	0.000	0.000	0.000

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