FMO DATABASE

FMODB ID: 98QY2

Calculation Name: 3TFX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3TFX

Chain ID: A

ChEMBL ID:

UniProt ID: Q5FJB3

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	231
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2699743.255502
FMO2-HF: Nuclear repulsion	2611725.846931
FMO2-HF: Total energy	-88017.408571
FMO2-MP2: Total energy	-88274.057184

3D Structure

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:2:ASP)

Summations of interaction energy for fragment #1(A:2:ASP)

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.
26.276	28.984	1.192	-1.915	-1.985	-0.01

Interaction energy analysis for fragmet #1(A:2:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.937 / q_NPA : -0.966

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	4	PRO	0	0.000	0.001	3.860	-2.353	-0.592	-0.012	-0.851	-0.899	0.004
4	A	5	VAL	0	0.009	0.009	6.366	-2.614	-2.614	0.000	0.000	0.000	0.000
5	A	6	ILE	0	-0.050	-0.018	9.344	-0.284	-0.284	0.000	0.000	0.000	0.000
6	A	7	VAL	0	0.032	-0.003	12.444	-1.030	-1.030	0.000	0.000	0.000	0.000
7	A	8	ALA	0	-0.059	-0.034	15.656	-0.284	-0.284	0.000	0.000	0.000	0.000
8	A	9	LEU	0	-0.031	-0.025	18.817	-0.415	-0.415	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.963	-0.973	21.533	12.552	12.552	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.044	-0.030	24.140	-0.232	-0.232	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.833	-0.907	27.190	9.751	9.751	0.000	0.000	0.000	0.000
12	A	13	ASN	0	-0.014	-0.016	29.024	-0.138	-0.138	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.750	-0.891	27.178	11.101	11.101	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.881	-0.940	27.542	9.757	9.757	0.000	0.000	0.000	0.000
15	A	16	GLN	0	-0.063	-0.026	27.395	-0.055	-0.055	0.000	0.000	0.000	0.000
16	A	17	LEU	0	-0.017	-0.007	21.770	0.415	0.415	0.000	0.000	0.000	0.000
17	A	18	ASN	0	0.007	-0.015	23.426	0.966	0.966	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.947	0.989	24.515	-9.758	-9.758	0.000	0.000	0.000	0.000
19	A	20	ILE	0	-0.021	0.000	20.690	0.225	0.225	0.000	0.000	0.000	0.000
20	A	21	LEU	0	0.058	0.020	18.916	0.581	0.581	0.000	0.000	0.000	0.000
21	A	22	SER	0	-0.088	-0.039	19.830	0.483	0.483	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.913	0.953	21.101	-11.737	-11.737	0.000	0.000	0.000	0.000
23	A	24	LEU	0	0.004	-0.005	15.981	0.287	0.287	0.000	0.000	0.000	0.000
24	A	25	GLY	0	-0.030	-0.030	15.333	1.160	1.160	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.855	-0.915	14.528	17.251	17.251	0.000	0.000	0.000	0.000
26	A	27	PRO	0	0.055	0.014	14.184	1.290	1.290	0.000	0.000	0.000	0.000
27	A	28	HIS	0	-0.006	0.000	11.812	1.829	1.829	0.000	0.000	0.000	0.000
28	A	29	ASP	-1	-0.902	-0.932	9.698	29.889	29.889	0.000	0.000	0.000	0.000
29	A	30	VAL	0	-0.039	-0.019	10.616	0.366	0.366	0.000	0.000	0.000	0.000
30	A	31	PHE	0	0.000	-0.003	8.406	-0.160	-0.160	0.000	0.000	0.000	0.000
31	A	32	VAL	0	0.013	0.020	11.998	-0.412	-0.412	0.000	0.000	0.000	0.000
32	A	33	LYS	1	0.855	0.918	15.435	-14.242	-14.242	0.000	0.000	0.000	0.000
33	A	34	VAL	0	0.033	0.031	17.598	-0.526	-0.526	0.000	0.000	0.000	0.000
34	A	35	GLY	0	0.050	0.015	21.202	0.273	0.273	0.000	0.000	0.000	0.000
35	A	36	MET	0	-0.030	-0.021	23.881	-0.225	-0.225	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.902	-0.937	27.110	10.440	10.440	0.000	0.000	0.000	0.000
37	A	38	LEU	0	0.053	0.037	23.590	-0.201	-0.201	0.000	0.000	0.000	0.000
38	A	39	PHE	0	-0.006	-0.010	25.075	-0.265	-0.265	0.000	0.000	0.000	0.000
39	A	40	TYR	0	-0.012	-0.033	26.940	-0.081	-0.081	0.000	0.000	0.000	0.000
40	A	41	ASN	0	-0.021	0.002	30.057	-0.565	-0.565	0.000	0.000	0.000	0.000
41	A	42	ALA	0	-0.025	-0.010	27.590	-0.166	-0.166	0.000	0.000	0.000	0.000
42	A	43	GLY	0	0.015	0.020	28.830	-0.139	-0.139	0.000	0.000	0.000	0.000
43	A	44	ILE	0	-0.014	-0.037	26.431	0.457	0.457	0.000	0.000	0.000	0.000
44	A	45	ASP	-1	-0.891	-0.940	25.922	10.629	10.629	0.000	0.000	0.000	0.000
45	A	46	VAL	0	0.008	0.007	24.548	0.382	0.382	0.000	0.000	0.000	0.000
46	A	47	ILE	0	0.008	0.003	20.615	0.499	0.499	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.935	0.972	21.486	-12.051	-12.051	0.000	0.000	0.000	0.000
48	A	49	LYS	1	0.848	0.921	22.383	-10.425	-10.425	0.000	0.000	0.000	0.000
49	A	50	LEU	0	-0.029	-0.011	19.337	0.385	0.385	0.000	0.000	0.000	0.000
50	A	51	THR	0	-0.005	-0.018	17.253	0.494	0.494	0.000	0.000	0.000	0.000
51	A	52	GLN	0	-0.041	-0.019	17.724	0.471	0.471	0.000	0.000	0.000	0.000
52	A	53	GLN	0	-0.051	-0.029	19.411	0.168	0.168	0.000	0.000	0.000	0.000
53	A	54	GLY	0	0.016	0.010	15.463	0.372	0.372	0.000	0.000	0.000	0.000
54	A	55	TYR	0	-0.021	0.001	13.649	1.318	1.318	0.000	0.000	0.000	0.000
55	A	56	LYS	1	0.873	0.952	8.120	-27.740	-27.740	0.000	0.000	0.000	0.000
56	A	57	ILE	0	0.043	0.015	12.979	-0.502	-0.502	0.000	0.000	0.000	0.000
57	A	58	PHE	0	-0.009	-0.016	14.353	0.289	0.289	0.000	0.000	0.000	0.000
58	A	59	LEU	0	0.043	0.017	16.017	-0.597	-0.597	0.000	0.000	0.000	0.000
59	A	60	ASP	-1	-0.811	-0.877	19.662	13.577	13.577	0.000	0.000	0.000	0.000
60	A	61	LEU	0	0.004	-0.012	21.276	-0.444	-0.444	0.000	0.000	0.000	0.000
61	A	62	LYS	1	0.821	0.913	23.012	-13.152	-13.152	0.000	0.000	0.000	0.000
62	A	63	MET	0	0.010	0.016	23.928	-0.570	-0.570	0.000	0.000	0.000	0.000
63	A	64	HIS	0	0.022	-0.007	27.311	0.333	0.333	0.000	0.000	0.000	0.000
64	A	65	ASP	-1	-0.796	-0.875	30.121	8.644	8.644	0.000	0.000	0.000	0.000
65	A	66	ILE	0	0.014	-0.008	32.151	0.186	0.186	0.000	0.000	0.000	0.000
66	A	67	PRO	0	0.009	-0.011	31.138	0.169	0.169	0.000	0.000	0.000	0.000
67	A	68	ASN	0	0.026	0.010	31.243	0.406	0.406	0.000	0.000	0.000	0.000
68	A	69	THR	0	0.016	0.008	32.821	0.089	0.089	0.000	0.000	0.000	0.000
69	A	70	VAL	0	0.024	0.008	27.054	0.235	0.235	0.000	0.000	0.000	0.000
70	A	71	TYR	0	0.020	0.034	27.988	0.322	0.322	0.000	0.000	0.000	0.000
71	A	72	ASN	0	-0.043	-0.040	28.236	0.379	0.379	0.000	0.000	0.000	0.000
72	A	73	GLY	0	0.026	0.020	28.793	0.091	0.091	0.000	0.000	0.000	0.000
73	A	74	ALA	0	0.027	-0.002	24.066	0.297	0.297	0.000	0.000	0.000	0.000
74	A	75	LYS	1	0.903	0.962	24.195	-10.050	-10.050	0.000	0.000	0.000	0.000
75	A	76	ALA	0	-0.070	-0.045	25.641	0.207	0.207	0.000	0.000	0.000	0.000
76	A	77	LEU	0	0.026	0.006	22.433	0.160	0.160	0.000	0.000	0.000	0.000
77	A	78	ALA	0	0.009	0.014	20.801	0.508	0.508	0.000	0.000	0.000	0.000
78	A	79	LYS	1	0.952	0.990	21.386	-10.382	-10.382	0.000	0.000	0.000	0.000
79	A	80	LEU	0	-0.064	-0.035	22.019	-0.089	-0.089	0.000	0.000	0.000	0.000
80	A	81	GLY	0	0.009	0.031	18.757	0.174	0.174	0.000	0.000	0.000	0.000
81	A	82	ILE	0	-0.011	0.001	16.840	0.778	0.778	0.000	0.000	0.000	0.000
82	A	83	THR	0	-0.015	-0.007	10.585	0.547	0.547	0.000	0.000	0.000	0.000
83	A	84	PHE	0	-0.004	-0.002	9.589	0.589	0.589	0.000	0.000	0.000	0.000
84	A	85	THR	0	0.008	-0.007	15.169	-0.867	-0.867	0.000	0.000	0.000	0.000
85	A	86	THR	0	0.009	-0.007	18.789	0.228	0.228	0.000	0.000	0.000	0.000
86	A	87	VAL	0	-0.024	-0.002	21.036	-0.460	-0.460	0.000	0.000	0.000	0.000
87	A	88	HIS	0	0.037	0.018	23.638	0.421	0.421	0.000	0.000	0.000	0.000
88	A	89	ALA	0	0.021	0.008	24.555	-0.171	-0.171	0.000	0.000	0.000	0.000
89	A	90	LEU	0	0.004	0.005	26.354	-0.269	-0.269	0.000	0.000	0.000	0.000
90	A	91	GLY	0	0.004	0.001	29.087	-0.352	-0.352	0.000	0.000	0.000	0.000
91	A	92	GLY	0	-0.030	-0.010	29.560	-0.244	-0.244	0.000	0.000	0.000	0.000
92	A	93	SER	0	0.008	-0.028	27.997	0.167	0.167	0.000	0.000	0.000	0.000
93	A	94	GLN	0	0.040	0.007	27.999	0.486	0.486	0.000	0.000	0.000	0.000
94	A	95	MET	0	-0.010	0.033	26.921	0.085	0.085	0.000	0.000	0.000	0.000
95	A	96	ILE	0	-0.006	0.006	23.042	0.274	0.274	0.000	0.000	0.000	0.000
96	A	97	LYS	1	0.964	0.987	24.493	-10.267	-10.267	0.000	0.000	0.000	0.000
97	A	98	SER	0	-0.010	-0.009	25.805	0.073	0.073	0.000	0.000	0.000	0.000
98	A	99	ALA	0	-0.005	0.003	24.133	0.090	0.090	0.000	0.000	0.000	0.000
99	A	100	LYS	1	0.863	0.923	16.655	-16.732	-16.732	0.000	0.000	0.000	0.000
100	A	101	ASP	-1	-0.876	-0.940	22.613	12.118	12.118	0.000	0.000	0.000	0.000
101	A	102	GLY	0	-0.040	-0.029	25.330	-0.086	-0.086	0.000	0.000	0.000	0.000
102	A	103	LEU	0	-0.038	-0.033	18.991	0.021	0.021	0.000	0.000	0.000	0.000
103	A	104	ILE	0	-0.002	0.001	20.921	0.390	0.390	0.000	0.000	0.000	0.000
104	A	105	ALA	0	-0.048	-0.017	22.627	-0.044	-0.044	0.000	0.000	0.000	0.000
105	A	106	GLY	0	-0.049	-0.022	24.741	-0.323	-0.323	0.000	0.000	0.000	0.000
106	A	107	THR	0	-0.019	-0.021	18.755	0.420	0.420	0.000	0.000	0.000	0.000
107	A	108	PRO	0	-0.024	-0.002	20.686	-0.380	-0.380	0.000	0.000	0.000	0.000
108	A	109	ALA	0	0.071	0.029	20.772	0.703	0.703	0.000	0.000	0.000	0.000
109	A	110	GLY	0	-0.022	-0.001	18.957	-0.090	-0.090	0.000	0.000	0.000	0.000
110	A	111	HIS	0	-0.061	-0.037	16.685	1.150	1.150	0.000	0.000	0.000	0.000
111	A	112	SER	0	0.028	0.019	13.028	0.344	0.344	0.000	0.000	0.000	0.000
112	A	113	VAL	0	-0.018	-0.007	15.064	-0.370	-0.370	0.000	0.000	0.000	0.000
113	A	114	PRO	0	-0.019	-0.008	15.186	1.353	1.353	0.000	0.000	0.000	0.000
114	A	115	LYS	1	0.844	0.930	11.011	-23.168	-23.168	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.002	-0.011	14.876	-0.471	-0.471	0.000	0.000	0.000	0.000
116	A	117	LEU	0	-0.032	-0.009	13.718	0.256	0.256	0.000	0.000	0.000	0.000
117	A	118	ALA	0	0.014	-0.003	17.861	-0.746	-0.746	0.000	0.000	0.000	0.000
118	A	119	VAL	0	-0.007	-0.022	20.486	0.463	0.463	0.000	0.000	0.000	0.000
119	A	120	THR	0	0.019	0.004	22.788	-0.503	-0.503	0.000	0.000	0.000	0.000
120	A	121	GLU	-1	-0.738	-0.868	24.798	9.640	9.640	0.000	0.000	0.000	0.000
121	A	122	LEU	0	-0.025	-0.016	25.566	0.420	0.420	0.000	0.000	0.000	0.000
122	A	123	THR	0	0.016	-0.006	24.449	-0.221	-0.221	0.000	0.000	0.000	0.000
123	A	124	SER	0	-0.018	-0.009	27.416	-0.094	-0.094	0.000	0.000	0.000	0.000
124	A	125	ILE	0	-0.031	0.002	30.308	-0.336	-0.336	0.000	0.000	0.000	0.000
125	A	126	SER	0	0.047	0.024	31.244	0.191	0.191	0.000	0.000	0.000	0.000
126	A	127	ASP	-1	-0.858	-0.955	33.609	9.087	9.087	0.000	0.000	0.000	0.000
127	A	128	ASP	-1	-0.829	-0.912	35.186	7.355	7.355	0.000	0.000	0.000	0.000
128	A	129	VAL	0	0.012	0.027	35.297	-0.100	-0.100	0.000	0.000	0.000	0.000
129	A	130	LEU	0	-0.042	-0.032	32.113	-0.037	-0.037	0.000	0.000	0.000	0.000
130	A	131	ARG	1	0.810	0.914	35.457	-7.547	-7.547	0.000	0.000	0.000	0.000
131	A	132	ASN	0	-0.061	-0.060	38.782	-0.181	-0.181	0.000	0.000	0.000	0.000
132	A	133	GLU	-1	-0.918	-0.942	38.487	7.651	7.651	0.000	0.000	0.000	0.000
133	A	134	GLN	0	-0.070	-0.038	31.918	-0.074	-0.074	0.000	0.000	0.000	0.000
134	A	135	ASN	0	-0.033	-0.020	37.522	-0.180	-0.180	0.000	0.000	0.000	0.000
135	A	136	CYS	0	-0.077	0.006	34.350	0.010	0.010	0.000	0.000	0.000	0.000
136	A	137	ARG	1	0.992	0.987	36.583	-8.320	-8.320	0.000	0.000	0.000	0.000
137	A	138	LEU	0	-0.078	-0.054	32.391	-0.127	-0.127	0.000	0.000	0.000	0.000
138	A	139	PRO	0	0.076	0.043	33.659	0.035	0.035	0.000	0.000	0.000	0.000
139	A	140	MET	0	0.101	0.045	28.770	0.329	0.329	0.000	0.000	0.000	0.000
140	A	141	ALA	0	-0.060	-0.036	27.771	0.325	0.325	0.000	0.000	0.000	0.000
141	A	142	GLU	-1	-0.896	-0.959	27.630	9.329	9.329	0.000	0.000	0.000	0.000
142	A	143	GLN	0	-0.018	-0.016	29.298	0.059	0.059	0.000	0.000	0.000	0.000
143	A	144	VAL	0	-0.001	-0.003	23.884	0.251	0.251	0.000	0.000	0.000	0.000
144	A	145	LEU	0	-0.002	-0.001	23.600	0.446	0.446	0.000	0.000	0.000	0.000
145	A	146	SER	0	-0.027	-0.008	25.027	0.321	0.321	0.000	0.000	0.000	0.000
146	A	147	LEU	0	0.006	0.001	25.618	0.115	0.115	0.000	0.000	0.000	0.000
147	A	148	ALA	0	-0.010	0.003	20.972	0.310	0.310	0.000	0.000	0.000	0.000
148	A	149	LYS	1	0.881	0.927	21.935	-11.612	-11.612	0.000	0.000	0.000	0.000
149	A	150	MET	0	-0.011	0.014	23.660	0.005	0.005	0.000	0.000	0.000	0.000
150	A	151	ALA	0	0.006	0.002	21.600	-0.013	-0.013	0.000	0.000	0.000	0.000
151	A	152	LYS	1	0.847	0.920	16.473	-16.665	-16.665	0.000	0.000	0.000	0.000
152	A	153	HIS	0	-0.032	-0.024	20.736	0.350	0.350	0.000	0.000	0.000	0.000
153	A	154	SER	0	-0.089	-0.052	23.363	-0.656	-0.656	0.000	0.000	0.000	0.000
154	A	155	GLY	0	0.036	0.016	21.103	-0.238	-0.238	0.000	0.000	0.000	0.000
155	A	156	ALA	0	-0.019	-0.001	19.281	0.420	0.420	0.000	0.000	0.000	0.000
156	A	157	ASP	-1	-0.759	-0.867	13.818	18.692	18.692	0.000	0.000	0.000	0.000
157	A	158	GLY	0	0.049	0.015	14.047	1.408	1.408	0.000	0.000	0.000	0.000
158	A	159	VAL	0	-0.039	0.001	15.458	-1.157	-1.157	0.000	0.000	0.000	0.000
159	A	160	ILE	0	-0.036	-0.011	16.204	0.896	0.896	0.000	0.000	0.000	0.000
160	A	161	CYS	0	-0.030	-0.004	17.562	-0.534	-0.534	0.000	0.000	0.000	0.000
161	A	162	SER	0	-0.017	-0.040	18.387	0.618	0.618	0.000	0.000	0.000	0.000
162	A	163	PRO	0	0.025	-0.013	16.462	0.192	0.192	0.000	0.000	0.000	0.000
163	A	164	LEU	0	0.020	0.005	17.815	0.302	0.302	0.000	0.000	0.000	0.000
164	A	165	GLU	-1	-0.871	-0.910	20.644	12.373	12.373	0.000	0.000	0.000	0.000
165	A	166	VAL	0	0.009	0.013	14.436	-0.247	-0.247	0.000	0.000	0.000	0.000
166	A	167	LYS	1	0.939	0.994	16.146	-16.644	-16.644	0.000	0.000	0.000	0.000
167	A	168	LYS	1	1.002	1.005	19.435	-12.032	-12.032	0.000	0.000	0.000	0.000
168	A	169	LEU	0	0.005	-0.006	18.765	-0.249	-0.249	0.000	0.000	0.000	0.000
169	A	170	HIS	0	-0.068	-0.043	14.164	-0.978	-0.978	0.000	0.000	0.000	0.000
170	A	171	GLU	-1	-0.913	-0.961	17.695	13.022	13.022	0.000	0.000	0.000	0.000
171	A	172	ASN	0	-0.056	-0.014	20.821	-0.768	-0.768	0.000	0.000	0.000	0.000
172	A	173	ILE	0	-0.065	-0.037	17.378	-0.468	-0.468	0.000	0.000	0.000	0.000
173	A	174	GLY	0	0.025	0.032	16.861	0.122	0.122	0.000	0.000	0.000	0.000
174	A	175	ASP	-1	-0.829	-0.913	11.789	20.800	20.800	0.000	0.000	0.000	0.000
175	A	176	ASP	-1	-0.900	-0.918	11.533	20.957	20.957	0.000	0.000	0.000	0.000
176	A	177	PHE	0	-0.014	-0.012	12.161	-1.699	-1.699	0.000	0.000	0.000	0.000
177	A	178	LEU	0	-0.025	-0.007	8.535	1.451	1.451	0.000	0.000	0.000	0.000
178	A	179	TYR	0	0.025	-0.020	11.603	-2.257	-2.257	0.000	0.000	0.000	0.000
179	A	180	VAL	0	0.005	0.007	11.848	1.215	1.215	0.000	0.000	0.000	0.000
180	A	181	THR	0	0.010	0.002	13.720	-1.158	-1.158	0.000	0.000	0.000	0.000
181	A	182	PRO	0	0.035	0.014	14.920	0.630	0.630	0.000	0.000	0.000	0.000
182	A	183	GLY	0	-0.036	-0.014	17.422	-0.338	-0.338	0.000	0.000	0.000	0.000
183	A	184	ILE	0	-0.021	-0.006	13.706	-0.659	-0.659	0.000	0.000	0.000	0.000
184	A	185	ARG	1	0.917	0.944	16.980	-13.307	-13.307	0.000	0.000	0.000	0.000
185	A	186	PRO	0	0.030	0.039	16.442	-0.235	-0.235	0.000	0.000	0.000	0.000
186	A	198	ALA	0	0.029	0.013	17.896	-0.204	-0.204	0.000	0.000	0.000	0.000
187	A	199	THR	0	-0.009	-0.018	15.745	0.029	0.029	0.000	0.000	0.000	0.000
188	A	200	PRO	0	0.042	0.007	11.201	0.340	0.340	0.000	0.000	0.000	0.000
189	A	201	LYS	1	0.873	0.923	11.696	-15.606	-15.606	0.000	0.000	0.000	0.000
190	A	202	MET	0	-0.024	-0.007	13.223	0.244	0.244	0.000	0.000	0.000	0.000
191	A	203	ALA	0	0.006	0.010	12.256	0.054	0.054	0.000	0.000	0.000	0.000
192	A	204	LYS	1	0.876	0.955	8.220	-22.864	-22.864	0.000	0.000	0.000	0.000
193	A	205	GLU	-1	-0.826	-0.905	10.623	18.340	18.340	0.000	0.000	0.000	0.000
194	A	206	TRP	0	-0.089	-0.077	13.664	-0.688	-0.688	0.000	0.000	0.000	0.000
195	A	207	GLY	0	0.029	0.021	11.476	-0.820	-0.820	0.000	0.000	0.000	0.000
196	A	208	SER	0	-0.030	-0.012	11.404	0.814	0.814	0.000	0.000	0.000	0.000
197	A	209	SER	0	0.038	0.017	8.058	1.138	1.138	0.000	0.000	0.000	0.000
198	A	210	ALA	0	0.012	0.004	7.304	3.162	3.162	0.000	0.000	0.000	0.000
199	A	211	ILE	0	-0.030	0.015	9.576	-2.472	-2.472	0.000	0.000	0.000	0.000
200	A	212	VAL	0	-0.036	-0.015	11.810	0.578	0.578	0.000	0.000	0.000	0.000
201	A	213	VAL	0	0.020	0.009	13.588	-0.864	-0.864	0.000	0.000	0.000	0.000
202	A	214	GLY	0	0.072	0.049	16.058	0.036	0.036	0.000	0.000	0.000	0.000
203	A	215	ARG	1	0.977	0.977	19.456	-10.785	-10.785	0.000	0.000	0.000	0.000
204	A	216	PRO	0	-0.034	-0.014	18.109	-0.192	-0.192	0.000	0.000	0.000	0.000
205	A	217	ILE	0	0.032	0.027	14.113	0.057	0.057	0.000	0.000	0.000	0.000
206	A	218	THR	0	0.009	-0.009	18.588	-0.395	-0.395	0.000	0.000	0.000	0.000
207	A	219	LEU	0	-0.036	-0.020	21.285	-0.504	-0.504	0.000	0.000	0.000	0.000
208	A	220	ALA	0	-0.014	0.014	20.651	-0.415	-0.415	0.000	0.000	0.000	0.000
209	A	221	SER	0	-0.003	-0.024	22.643	-0.124	-0.124	0.000	0.000	0.000	0.000
210	A	222	ASP	-1	-0.875	-0.928	20.253	13.990	13.990	0.000	0.000	0.000	0.000
211	A	223	PRO	0	-0.036	-0.018	19.481	0.572	0.572	0.000	0.000	0.000	0.000
212	A	224	LYS	1	0.982	1.017	15.227	-17.200	-17.200	0.000	0.000	0.000	0.000
213	A	225	ALA	0	-0.001	-0.004	15.296	1.308	1.308	0.000	0.000	0.000	0.000
214	A	226	ALA	0	-0.022	-0.015	15.724	0.599	0.599	0.000	0.000	0.000	0.000
215	A	227	TYR	0	-0.022	-0.030	10.821	0.833	0.833	0.000	0.000	0.000	0.000
216	A	228	GLU	-1	-0.814	-0.895	10.590	26.405	26.405	0.000	0.000	0.000	0.000
217	A	229	ALA	0	-0.032	-0.013	10.734	1.526	1.526	0.000	0.000	0.000	0.000
218	A	230	ILE	0	0.001	-0.006	10.903	0.463	0.463	0.000	0.000	0.000	0.000
219	A	231	LYS	1	0.802	0.888	6.968	-26.248	-26.248	0.000	0.000	0.000	0.000
220	A	232	LYS	1	0.981	0.994	6.586	-18.108	-18.108	0.000	0.000	0.000	0.000
221	A	233	GLU	-1	-0.838	-0.918	8.274	18.965	18.965	0.000	0.000	0.000	0.000
222	A	234	PHE	0	-0.058	-0.042	6.565	-0.192	-0.192	0.000	0.000	0.000	0.000
223	A	235	ASN	0	-0.001	-0.013	2.451	3.237	4.110	1.205	-1.064	-1.014	-0.014
224	A	236	ALA	0	-0.008	0.013	5.307	1.562	1.636	-0.001	0.000	-0.072	0.000
225	A	237	GLU	-1	-0.816	-0.916	6.131	31.025	31.025	0.000	0.000	0.000	0.000
226	A	238	ASN	0	-0.048	-0.015	8.678	-3.346	-3.346	0.000	0.000	0.000	0.000
227	A	239	LEU	0	-0.054	-0.013	11.778	-0.762	-0.762	0.000	0.000	0.000	0.000
228	A	240	TYR	0	-0.001	-0.015	13.191	-0.858	-0.858	0.000	0.000	0.000	0.000
229	A	241	PHE	0	0.023	0.016	16.373	0.752	0.752	0.000	0.000	0.000	0.000
230	A	242	GLN	0	0.000	-0.013	18.253	-0.912	-0.912	0.000	0.000	0.000	0.000
231	A	243	SER	0	0.008	0.023	19.881	0.224	0.224	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ASP)