FMO DATABASE

FMODB ID: 8238Y

Calculation Name: 3GA2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3GA2

Chain ID: A

ChEMBL ID:

UniProt ID: P96724

Base Structure: X-ray

Registration Date: 2023-06-20

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	237
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3107606.979466
FMO2-HF: Nuclear repulsion	3013181.179243
FMO2-HF: Total energy	-94425.800223
FMO2-MP2: Total energy	-94701.431508

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.
-37.989	-38.788	48.418	-21.44	-26.176	-0.122

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 : -0.010 / q_NPA : -0.001

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	VAL	0	0.026	0.016	2.544	-5.745	-1.669	0.983	-2.305	-2.753	0.002
4	A	4	PHE	0	-0.035	-0.027	4.651	0.440	0.617	-0.001	-0.021	-0.155	0.000
5	A	5	ASP	-1	-0.947	-0.967	7.593	-0.175	-0.175	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.059	-0.022	9.290	0.081	0.081	0.000	0.000	0.000	0.000
7	A	7	HIS	1	0.799	0.887	11.874	0.178	0.178	0.000	0.000	0.000	0.000
8	A	8	LYS	1	1.023	1.030	13.643	0.055	0.055	0.000	0.000	0.000	0.000
9	A	9	PHE	0	0.023	-0.012	11.816	0.011	0.011	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.840	-0.918	17.520	-0.066	-0.066	0.000	0.000	0.000	0.000
11	A	11	MET	0	-0.145	-0.061	19.221	0.004	0.004	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.904	0.955	22.437	0.040	0.040	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.951	0.976	26.005	0.030	0.030	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.854	-0.954	26.072	-0.019	-0.019	0.000	0.000	0.000	0.000
15	A	15	GLN	0	0.036	0.021	25.834	0.001	0.001	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.846	-0.916	23.518	-0.039	-0.039	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.027	0.002	20.284	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.025	0.003	21.251	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.014	0.025	23.028	0.003	0.003	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.025	-0.014	16.865	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	21	GLN	0	0.019	-0.006	18.408	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	PHE	0	0.040	0.003	19.465	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	ASN	0	-0.007	0.004	19.382	0.009	0.009	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.030	-0.024	13.718	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.920	0.963	16.735	0.009	0.009	0.000	0.000	0.000	0.000
26	A	26	ASN	0	-0.067	-0.022	18.882	0.012	0.012	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.883	0.943	13.038	0.125	0.125	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.025	0.005	15.146	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	29	ASN	0	0.038	0.022	14.541	0.004	0.004	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.033	-0.023	14.838	0.010	0.010	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.012	-0.018	17.095	0.008	0.008	0.000	0.000	0.000	0.000
32	A	32	PRO	0	-0.057	-0.018	13.646	0.001	0.001	0.000	0.000	0.000	0.000
33	A	33	THR	0	0.031	0.025	16.135	0.004	0.004	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.060	-0.035	12.879	0.004	0.004	0.000	0.000	0.000	0.000
35	A	35	HIS	0	0.072	0.027	16.045	0.011	0.011	0.000	0.000	0.000	0.000
36	A	36	PRO	0	-0.002	-0.028	16.824	0.026	0.026	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.895	-0.948	17.229	0.155	0.155	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.082	-0.020	16.170	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.060	-0.027	11.950	0.030	0.030	0.000	0.000	0.000	0.000
40	A	40	ASN	0	0.063	0.029	11.665	-0.099	-0.099	0.000	0.000	0.000	0.000
41	A	41	THR	0	0.001	0.006	8.849	0.055	0.055	0.000	0.000	0.000	0.000
42	A	42	THR	0	-0.044	-0.015	9.837	0.095	0.095	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.026	0.007	7.207	-0.122	-0.122	0.000	0.000	0.000	0.000
44	A	44	GLY	0	-0.027	-0.003	9.145	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.040	-0.024	8.584	-0.055	-0.055	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.767	-0.892	11.508	0.038	0.038	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.086	-0.068	13.751	-0.047	-0.047	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.016	0.040	16.154	0.012	0.012	0.000	0.000	0.000	0.000
49	A	49	TYR	0	-0.018	-0.056	17.681	-0.020	-0.020	0.000	0.000	0.000	0.000
50	A	50	TRP	0	-0.068	-0.036	19.995	0.005	0.005	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.946	-0.960	25.292	-0.029	-0.029	0.000	0.000	0.000	0.000
52	A	52	GLN	0	-0.028	-0.043	25.746	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.939	-0.969	28.028	-0.036	-0.036	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.059	0.063	30.502	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.943	-0.982	26.187	-0.038	-0.038	0.000	0.000	0.000	0.000
56	A	56	PRO	0	-0.066	-0.023	24.468	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	57	TYR	0	0.044	0.012	20.857	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.014	-0.001	18.553	0.010	0.010	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.025	-0.017	15.298	-0.015	-0.015	0.000	0.000	0.000	0.000
60	A	60	CYS	0	-0.037	0.004	10.800	0.014	0.014	0.000	0.000	0.000	0.000
61	A	61	CYS	0	-0.041	0.005	11.614	-0.093	-0.093	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.030	0.011	5.723	0.125	0.125	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.055	-0.015	9.319	-0.192	-0.192	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.042	0.020	7.014	0.262	0.262	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.031	-0.019	10.114	-0.139	-0.139	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.816	-0.907	12.144	0.219	0.219	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.036	-0.030	13.811	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.885	-0.937	15.277	0.128	0.128	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.053	-0.050	18.551	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.823	0.915	17.113	-0.148	-0.148	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.947	-0.961	17.805	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.050	-0.034	13.767	0.019	0.019	0.000	0.000	0.000	0.000
73	A	73	ILE	0	0.009	0.006	9.814	-0.021	-0.021	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.733	-0.842	6.217	-2.490	-2.490	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.848	0.931	10.453	0.325	0.325	0.000	0.000	0.000	0.000
76	A	76	VAL	0	0.024	0.037	6.207	0.029	0.029	0.000	0.000	0.000	0.000
77	A	77	HIS	0	0.023	-0.007	9.385	0.149	0.149	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.014	0.010	9.883	-0.022	-0.022	0.000	0.000	0.000	0.000
79	A	79	MET	0	-0.013	-0.010	11.687	0.042	0.042	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.043	0.020	15.422	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.934	0.978	17.705	0.057	0.057	0.000	0.000	0.000	0.000
82	A	82	ILE	0	-0.033	-0.004	17.670	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.040	-0.029	20.267	0.005	0.005	0.000	0.000	0.000	0.000
84	A	84	VAL	0	0.040	0.008	22.188	0.002	0.002	0.000	0.000	0.000	0.000
85	A	85	PRO	0	-0.054	-0.028	24.341	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	TYR	0	0.034	0.024	25.367	0.003	0.003	0.000	0.000	0.000	0.000
87	A	87	VAL	0	0.001	0.013	24.398	0.003	0.003	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.002	-0.024	26.316	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.014	0.010	24.699	0.001	0.001	0.000	0.000	0.000	0.000
90	A	90	PHE	0	-0.012	-0.015	20.468	0.001	0.001	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.017	-0.004	18.458	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.087	0.044	14.827	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	93	PHE	0	-0.022	-0.017	14.749	-0.016	-0.016	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.915	0.974	16.088	0.019	0.019	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.805	-0.893	14.354	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.012	-0.009	10.347	-0.018	-0.018	0.000	0.000	0.000	0.000
97	A	97	PRO	0	-0.016	0.013	10.402	-0.054	-0.054	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.036	0.017	11.282	-0.042	-0.042	0.000	0.000	0.000	0.000
99	A	99	ILE	0	0.025	0.005	7.290	-0.070	-0.070	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.052	-0.028	6.362	-0.104	-0.104	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.922	-0.979	6.205	-0.480	-0.480	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.001	0.008	6.471	-0.016	-0.016	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.045	0.009	3.097	-1.431	-0.257	0.092	-0.442	-0.823	0.000
104	A	104	LYS	1	0.884	0.956	1.789	-10.182	-16.332	16.368	-5.865	-4.353	-0.045
105	A	105	LYS	1	0.838	0.914	3.251	3.491	4.123	0.453	-0.042	-1.043	-0.001
106	A	106	LEU	0	-0.095	-0.021	2.211	-0.421	1.070	3.968	-1.679	-3.781	-0.001
107	A	107	GLU	-1	-0.912	-0.953	1.700	-10.844	-17.836	18.578	-7.624	-3.962	-0.064
108	A	108	THR	0	-0.082	-0.055	4.391	0.981	1.171	-0.001	-0.032	-0.156	0.000
109	A	109	GLU	-1	-0.858	-0.924	2.772	-4.458	-1.714	0.565	-1.202	-2.107	-0.011
110	A	110	PRO	0	-0.039	-0.019	3.090	-0.480	-0.044	0.929	-0.232	-1.133	0.000
111	A	111	ASP	-1	-0.807	-0.898	5.231	1.302	1.302	0.000	0.000	0.000	0.000
112	A	112	VAL	0	-0.041	-0.023	7.703	-0.247	-0.247	0.000	0.000	0.000	0.000
113	A	113	PHE	0	-0.006	0.002	2.746	-1.421	-2.171	3.854	-0.922	-2.183	0.009
114	A	114	LEU	0	-0.014	-0.017	8.292	-0.227	-0.227	0.000	0.000	0.000	0.000
115	A	115	PHE	0	0.000	-0.026	7.693	0.001	0.001	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.833	-0.894	13.157	0.045	0.045	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.000	-0.016	16.577	-0.027	-0.027	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.048	-0.033	16.815	0.022	0.022	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.013	0.007	15.553	0.006	0.006	0.000	0.000	0.000	0.000
120	A	120	TYR	0	0.041	0.015	16.214	-0.023	-0.023	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.018	0.012	18.541	-0.013	-0.013	0.000	0.000	0.000	0.000
122	A	122	HIS	0	0.046	0.013	20.233	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	TYR	0	0.004	0.005	22.135	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	124	ASN	0	-0.035	-0.016	22.058	0.000	0.000	0.000	0.000	0.000	0.000
125	A	125	HIS	1	0.843	0.939	19.669	-0.030	-0.030	0.000	0.000	0.000	0.000
126	A	126	MET	0	-0.011	-0.005	14.843	0.002	0.002	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.010	0.023	17.231	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	128	VAL	0	0.040	0.000	12.284	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.052	0.044	11.660	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	130	THR	0	0.001	-0.016	10.840	0.027	0.027	0.000	0.000	0.000	0.000
131	A	131	HIS	0	-0.051	-0.030	11.510	-0.046	-0.046	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.045	0.009	7.897	-0.064	-0.064	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.028	0.024	6.978	-0.067	-0.067	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.031	-0.019	6.796	-0.143	-0.143	0.000	0.000	0.000	0.000
135	A	135	PHE	0	-0.007	-0.016	6.229	-0.051	-0.051	0.000	0.000	0.000	0.000
136	A	136	LEU	0	0.011	0.008	2.621	-1.737	-0.696	0.799	-0.406	-1.433	0.002
137	A	137	GLY	0	-0.009	0.008	2.552	-2.146	-1.841	1.510	-0.459	-1.356	-0.012
138	A	138	LYS	1	0.836	0.903	2.661	-2.085	-1.271	0.322	-0.206	-0.930	-0.001
139	A	139	PRO	0	0.025	0.017	5.152	-0.007	0.006	-0.001	-0.003	-0.008	0.000
140	A	140	THR	0	-0.025	-0.016	7.239	0.165	0.165	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.001	-0.002	9.594	-0.089	-0.089	0.000	0.000	0.000	0.000
142	A	142	GLY	0	-0.010	-0.007	13.107	0.024	0.024	0.000	0.000	0.000	0.000
143	A	143	ILE	0	-0.022	-0.006	15.585	-0.018	-0.018	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.049	0.034	18.062	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.885	0.943	20.793	-0.044	-0.044	0.000	0.000	0.000	0.000
146	A	146	THR	0	-0.085	-0.063	23.816	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	147	TYR	0	0.029	-0.001	24.736	0.004	0.004	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.023	0.003	23.324	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.964	0.990	26.595	-0.013	-0.013	0.000	0.000	0.000	0.000
150	A	150	ILE	0	0.004	0.007	24.822	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.964	0.972	29.430	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	152	GLY	0	-0.013	0.001	32.446	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	CYS	0	-0.021	0.002	31.349	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.908	-0.951	31.923	0.023	0.023	0.000	0.000	0.000	0.000
155	A	155	PHE	0	-0.035	-0.007	29.843	0.001	0.001	0.000	0.000	0.000	0.000
156	A	156	VAL	0	0.073	0.041	31.882	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	157	THR	0	-0.019	-0.011	32.315	0.004	0.004	0.000	0.000	0.000	0.000
158	A	158	PRO	0	-0.002	0.021	29.804	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.790	-0.890	32.548	0.028	0.028	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.024	0.010	33.203	0.003	0.003	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.922	-0.977	32.835	0.041	0.041	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.026	-0.021	28.196	0.002	0.002	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.042	0.021	26.963	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.018	0.042	28.039	0.002	0.002	0.000	0.000	0.000	0.000
165	A	165	TYR	0	-0.004	-0.034	26.887	0.004	0.004	0.000	0.000	0.000	0.000
166	A	166	THR	0	-0.036	-0.024	28.566	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	167	ASP	-1	-0.813	-0.905	27.099	0.059	0.059	0.000	0.000	0.000	0.000
168	A	168	ILE	0	-0.051	-0.029	25.230	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	169	ILE	0	-0.026	-0.020	27.245	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	ILE	0	-0.016	-0.028	27.407	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.910	-0.955	29.727	0.014	0.014	0.000	0.000	0.000	0.000
172	A	172	GLY	0	-0.018	-0.007	31.817	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.916	-0.958	26.031	0.023	0.023	0.000	0.000	0.000	0.000
174	A	174	VAL	0	0.015	0.001	24.129	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	TYR	0	-0.038	-0.026	23.294	0.002	0.002	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.018	-0.008	21.782	0.008	0.008	0.000	0.000	0.000	0.000
177	A	177	ARG	1	0.879	0.948	22.977	-0.081	-0.081	0.000	0.000	0.000	0.000
178	A	178	ALA	0	-0.015	0.018	24.326	0.004	0.004	0.000	0.000	0.000	0.000
179	A	179	LEU	0	0.007	-0.014	22.626	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.798	0.889	26.211	-0.038	-0.038	0.000	0.000	0.000	0.000
181	A	181	THR	0	-0.004	-0.012	22.993	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	182	ARG	1	0.979	0.996	26.269	-0.032	-0.032	0.000	0.000	0.000	0.000
183	A	183	ARG	1	1.007	0.996	29.041	-0.031	-0.031	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.938	-0.989	32.530	0.022	0.022	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.045	-0.007	29.441	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.888	0.947	28.620	-0.027	-0.027	0.000	0.000	0.000	0.000
187	A	187	PRO	0	0.021	0.014	27.910	0.003	0.003	0.000	0.000	0.000	0.000
188	A	188	ILE	0	-0.031	-0.019	21.100	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	189	PHE	0	-0.028	-0.026	23.014	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	190	LEU	0	0.024	0.040	18.045	0.006	0.006	0.000	0.000	0.000	0.000
191	A	191	SER	0	-0.017	-0.001	18.049	-0.019	-0.019	0.000	0.000	0.000	0.000
192	A	192	CYS	0	0.001	0.029	15.649	0.019	0.019	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.037	0.029	12.313	-0.019	-0.019	0.000	0.000	0.000	0.000
194	A	194	ASN	0	0.018	0.001	10.711	-0.033	-0.033	0.000	0.000	0.000	0.000
195	A	195	TYR	0	-0.022	-0.018	8.208	0.007	0.007	0.000	0.000	0.000	0.000
196	A	196	ILE	0	0.029	0.020	12.099	0.030	0.030	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.708	-0.796	14.282	0.105	0.105	0.000	0.000	0.000	0.000
198	A	198	LEU	0	0.010	-0.035	17.647	0.017	0.017	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.911	-0.953	19.980	0.099	0.099	0.000	0.000	0.000	0.000
200	A	200	SER	0	0.056	0.005	16.601	0.005	0.005	0.000	0.000	0.000	0.000
201	A	201	SER	0	-0.032	-0.023	16.078	0.027	0.027	0.000	0.000	0.000	0.000
202	A	202	TYR	0	-0.086	-0.065	17.053	0.010	0.010	0.000	0.000	0.000	0.000
203	A	203	GLN	0	0.024	0.006	19.839	-0.009	-0.009	0.000	0.000	0.000	0.000
204	A	204	ILE	0	0.021	0.011	13.647	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	205	THR	0	-0.023	-0.026	17.489	0.005	0.005	0.000	0.000	0.000	0.000
206	A	206	MET	0	-0.013	-0.008	18.657	-0.012	-0.012	0.000	0.000	0.000	0.000
207	A	207	SER	0	-0.021	0.002	19.346	-0.016	-0.016	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.026	-0.003	15.028	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	209	ILE	0	-0.039	0.000	19.573	-0.012	-0.012	0.000	0.000	0.000	0.000
210	A	210	ASN	0	0.089	0.030	22.810	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	211	GLN	0	-0.006	-0.009	25.441	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.915	-0.937	25.880	0.020	0.020	0.000	0.000	0.000	0.000
213	A	213	SER	0	-0.124	-0.089	23.864	-0.007	-0.007	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.888	0.964	24.746	-0.040	-0.040	0.000	0.000	0.000	0.000
215	A	215	LEU	0	0.014	0.016	19.913	0.004	0.004	0.000	0.000	0.000	0.000
216	A	216	PRO	0	0.047	0.027	17.273	-0.011	-0.011	0.000	0.000	0.000	0.000
217	A	217	ILE	0	0.040	0.007	17.428	0.002	0.002	0.000	0.000	0.000	0.000
218	A	218	PRO	0	0.045	0.024	12.875	-0.032	-0.032	0.000	0.000	0.000	0.000
219	A	219	VAL	0	0.036	0.011	14.617	-0.021	-0.021	0.000	0.000	0.000	0.000
220	A	220	ARG	1	0.884	0.958	16.015	-0.067	-0.067	0.000	0.000	0.000	0.000
221	A	221	LEU	0	0.006	0.000	16.085	-0.024	-0.024	0.000	0.000	0.000	0.000
222	A	222	ALA	0	0.035	0.013	13.403	-0.034	-0.034	0.000	0.000	0.000	0.000
223	A	223	ASP	-1	-0.845	-0.930	15.142	-0.013	-0.013	0.000	0.000	0.000	0.000
224	A	224	LEU	0	-0.074	-0.030	18.322	-0.018	-0.018	0.000	0.000	0.000	0.000
225	A	225	GLU	-1	-0.854	-0.935	14.884	-0.148	-0.148	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.016	-0.037	15.389	-0.017	-0.017	0.000	0.000	0.000	0.000
227	A	227	HIS	0	-0.036	-0.019	17.749	-0.012	-0.012	0.000	0.000	0.000	0.000
228	A	228	VAL	0	-0.005	0.020	19.870	0.001	0.001	0.000	0.000	0.000	0.000
229	A	229	LEU	0	0.029	0.011	15.488	0.000	0.000	0.000	0.000	0.000	0.000
230	A	230	ARG	1	0.884	0.957	19.906	0.035	0.035	0.000	0.000	0.000	0.000
231	A	231	THR	0	-0.039	-0.037	21.857	0.006	0.006	0.000	0.000	0.000	0.000
232	A	232	PHE	0	-0.027	-0.014	21.644	0.004	0.004	0.000	0.000	0.000	0.000
233	A	233	TYR	0	0.041	-0.002	16.550	0.004	0.004	0.000	0.000	0.000	0.000
234	A	234	GLN	0	-0.024	-0.009	23.507	0.005	0.005	0.000	0.000	0.000	0.000
235	A	235	LYS	1	0.883	0.936	26.658	0.040	0.040	0.000	0.000	0.000	0.000
236	A	236	ASN	0	-0.018	0.026	25.089	0.009	0.009	0.000	0.000	0.000	0.000
237	A	237	HIS	1	0.919	0.973	26.821	0.039	0.039	0.000	0.000	0.000	0.000

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