FMO DATABASE

FMODB ID: MNZMZ

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	OptAll
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	-2707074.003347
FMO2-HF: Nuclear repulsion	2619056.03421
FMO2-HF: Total energy	-88017.969137
FMO2-MP2: Total energy	-88274.614192

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.
22.854	24.25	2.996	-2.086	-2.305	-0.013

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 : -0.934 / q_NPA : -0.968

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	-0.021	-0.016	3.886	-2.827	-1.331	-0.008	-0.690	-0.798	0.003
4	A	5	VAL	0	0.028	0.017	6.339	-2.602	-2.602	0.000	0.000	0.000	0.000
5	A	6	ILE	0	-0.059	-0.015	9.332	-0.370	-0.370	0.000	0.000	0.000	0.000
6	A	7	VAL	0	0.040	0.009	12.428	-1.114	-1.114	0.000	0.000	0.000	0.000
7	A	8	ALA	0	-0.056	-0.032	15.662	-0.372	-0.372	0.000	0.000	0.000	0.000
8	A	9	LEU	0	-0.022	-0.025	18.724	-0.349	-0.349	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.847	-0.906	21.588	12.069	12.069	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.054	-0.027	23.916	-0.166	-0.166	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.814	-0.898	27.095	9.795	9.795	0.000	0.000	0.000	0.000
12	A	13	ASN	0	-0.018	-0.013	29.134	-0.058	-0.058	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.723	-0.865	27.083	11.177	11.177	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.891	-0.943	27.606	9.803	9.803	0.000	0.000	0.000	0.000
15	A	16	GLN	0	-0.055	-0.026	27.173	-0.032	-0.032	0.000	0.000	0.000	0.000
16	A	17	LEU	0	0.011	0.012	21.816	0.428	0.428	0.000	0.000	0.000	0.000
17	A	18	ASN	0	-0.016	-0.028	23.317	0.942	0.942	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.936	0.984	24.190	-9.717	-9.717	0.000	0.000	0.000	0.000
19	A	20	ILE	0	-0.013	0.004	20.659	0.205	0.205	0.000	0.000	0.000	0.000
20	A	21	LEU	0	0.034	0.003	18.705	0.601	0.601	0.000	0.000	0.000	0.000
21	A	22	SER	0	-0.080	-0.044	19.770	0.484	0.484	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.931	0.961	21.300	-11.817	-11.817	0.000	0.000	0.000	0.000
23	A	24	LEU	0	-0.025	-0.009	16.064	0.371	0.371	0.000	0.000	0.000	0.000
24	A	25	GLY	0	0.012	0.005	15.859	1.091	1.091	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.840	-0.919	14.877	17.580	17.580	0.000	0.000	0.000	0.000
26	A	27	PRO	0	0.028	0.009	14.571	1.370	1.370	0.000	0.000	0.000	0.000
27	A	28	HIS	0	0.002	0.000	12.200	1.797	1.797	0.000	0.000	0.000	0.000
28	A	29	ASP	-1	-0.855	-0.901	10.157	28.655	28.655	0.000	0.000	0.000	0.000
29	A	30	VAL	0	0.005	0.001	10.740	0.635	0.635	0.000	0.000	0.000	0.000
30	A	31	PHE	0	-0.015	-0.015	8.366	-0.166	-0.166	0.000	0.000	0.000	0.000
31	A	32	VAL	0	0.023	0.020	11.899	-0.344	-0.344	0.000	0.000	0.000	0.000
32	A	33	LYS	1	0.845	0.909	15.280	-14.286	-14.286	0.000	0.000	0.000	0.000
33	A	34	VAL	0	0.040	0.025	17.450	-0.544	-0.544	0.000	0.000	0.000	0.000
34	A	35	GLY	0	0.036	-0.001	21.029	0.330	0.330	0.000	0.000	0.000	0.000
35	A	36	MET	0	-0.026	-0.009	23.909	-0.266	-0.266	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.897	-0.930	27.135	10.503	10.503	0.000	0.000	0.000	0.000
37	A	38	LEU	0	0.058	0.047	23.698	-0.218	-0.218	0.000	0.000	0.000	0.000
38	A	39	PHE	0	-0.010	-0.021	25.507	-0.257	-0.257	0.000	0.000	0.000	0.000
39	A	40	TYR	0	-0.021	-0.042	27.355	-0.077	-0.077	0.000	0.000	0.000	0.000
40	A	41	ASN	0	-0.013	0.002	30.385	-0.560	-0.560	0.000	0.000	0.000	0.000
41	A	42	ALA	0	-0.018	0.000	27.909	-0.163	-0.163	0.000	0.000	0.000	0.000
42	A	43	GLY	0	0.009	0.013	29.420	-0.024	-0.024	0.000	0.000	0.000	0.000
43	A	44	ILE	0	-0.029	-0.034	26.479	0.457	0.457	0.000	0.000	0.000	0.000
44	A	45	ASP	-1	-0.873	-0.941	25.826	10.654	10.654	0.000	0.000	0.000	0.000
45	A	46	VAL	0	0.010	0.010	25.041	0.365	0.365	0.000	0.000	0.000	0.000
46	A	47	ILE	0	0.000	-0.003	20.561	0.492	0.492	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.870	0.939	21.567	-11.952	-11.952	0.000	0.000	0.000	0.000
48	A	49	LYS	1	0.825	0.896	23.025	-10.494	-10.494	0.000	0.000	0.000	0.000
49	A	50	LEU	0	-0.016	0.012	19.365	0.297	0.297	0.000	0.000	0.000	0.000
50	A	51	THR	0	0.004	-0.023	17.343	0.457	0.457	0.000	0.000	0.000	0.000
51	A	52	GLN	0	-0.020	-0.014	17.721	0.489	0.489	0.000	0.000	0.000	0.000
52	A	53	GLN	0	-0.042	-0.025	19.502	-0.082	-0.082	0.000	0.000	0.000	0.000
53	A	54	GLY	0	0.026	0.011	15.358	0.309	0.309	0.000	0.000	0.000	0.000
54	A	55	TYR	0	-0.008	0.012	13.640	1.456	1.456	0.000	0.000	0.000	0.000
55	A	56	LYS	1	0.825	0.917	8.876	-26.068	-26.068	0.000	0.000	0.000	0.000
56	A	57	ILE	0	0.045	0.021	13.140	-0.415	-0.415	0.000	0.000	0.000	0.000
57	A	58	PHE	0	0.005	-0.008	14.376	0.307	0.307	0.000	0.000	0.000	0.000
58	A	59	LEU	0	0.054	0.027	16.109	-0.598	-0.598	0.000	0.000	0.000	0.000
59	A	60	ASP	-1	-0.798	-0.876	19.461	13.559	13.559	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.011	-0.021	20.971	-0.488	-0.488	0.000	0.000	0.000	0.000
61	A	62	LYS	1	0.801	0.909	22.947	-13.122	-13.122	0.000	0.000	0.000	0.000
62	A	63	MET	0	0.017	0.019	24.074	-0.552	-0.552	0.000	0.000	0.000	0.000
63	A	64	HIS	0	0.024	-0.009	27.143	0.346	0.346	0.000	0.000	0.000	0.000
64	A	65	ASP	-1	-0.791	-0.866	30.011	8.636	8.636	0.000	0.000	0.000	0.000
65	A	66	ILE	0	0.028	0.002	32.175	0.168	0.168	0.000	0.000	0.000	0.000
66	A	67	PRO	0	0.000	-0.017	30.972	0.155	0.155	0.000	0.000	0.000	0.000
67	A	68	ASN	0	0.030	0.013	30.920	0.439	0.439	0.000	0.000	0.000	0.000
68	A	69	THR	0	-0.005	-0.004	32.571	0.090	0.090	0.000	0.000	0.000	0.000
69	A	70	VAL	0	0.023	0.003	26.696	0.240	0.240	0.000	0.000	0.000	0.000
70	A	71	TYR	0	0.014	0.037	27.636	0.337	0.337	0.000	0.000	0.000	0.000
71	A	72	ASN	0	-0.043	-0.046	28.063	0.360	0.360	0.000	0.000	0.000	0.000
72	A	73	GLY	0	0.030	0.026	28.662	0.067	0.067	0.000	0.000	0.000	0.000
73	A	74	ALA	0	0.014	-0.002	23.701	0.292	0.292	0.000	0.000	0.000	0.000
74	A	75	LYS	1	0.875	0.949	24.313	-9.947	-9.947	0.000	0.000	0.000	0.000
75	A	76	ALA	0	-0.050	-0.031	26.615	0.023	0.023	0.000	0.000	0.000	0.000
76	A	77	LEU	0	0.024	-0.001	22.734	0.191	0.191	0.000	0.000	0.000	0.000
77	A	78	ALA	0	0.027	0.017	21.021	0.429	0.429	0.000	0.000	0.000	0.000
78	A	79	LYS	1	0.940	0.987	21.474	-10.286	-10.286	0.000	0.000	0.000	0.000
79	A	80	LEU	0	-0.040	-0.018	22.207	-0.146	-0.146	0.000	0.000	0.000	0.000
80	A	81	GLY	0	0.014	0.029	18.990	0.232	0.232	0.000	0.000	0.000	0.000
81	A	82	ILE	0	-0.047	-0.014	17.018	0.813	0.813	0.000	0.000	0.000	0.000
82	A	83	THR	0	0.001	0.000	10.706	0.383	0.383	0.000	0.000	0.000	0.000
83	A	84	PHE	0	0.010	-0.008	9.608	0.710	0.710	0.000	0.000	0.000	0.000
84	A	85	THR	0	-0.019	-0.017	15.159	-0.938	-0.938	0.000	0.000	0.000	0.000
85	A	86	THR	0	0.013	-0.002	18.596	0.266	0.266	0.000	0.000	0.000	0.000
86	A	87	VAL	0	-0.028	-0.005	20.937	-0.474	-0.474	0.000	0.000	0.000	0.000
87	A	88	HIS	0	0.025	0.016	23.552	0.376	0.376	0.000	0.000	0.000	0.000
88	A	89	ALA	0	0.005	0.001	24.412	-0.146	-0.146	0.000	0.000	0.000	0.000
89	A	90	LEU	0	0.006	0.001	26.202	-0.258	-0.258	0.000	0.000	0.000	0.000
90	A	91	GLY	0	0.010	0.003	28.885	-0.355	-0.355	0.000	0.000	0.000	0.000
91	A	92	GLY	0	-0.024	-0.009	29.440	-0.227	-0.227	0.000	0.000	0.000	0.000
92	A	93	SER	0	0.007	-0.029	27.562	0.088	0.088	0.000	0.000	0.000	0.000
93	A	94	GLN	0	0.031	0.006	27.736	0.338	0.338	0.000	0.000	0.000	0.000
94	A	95	MET	0	-0.009	0.044	26.842	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	96	ILE	0	-0.012	0.002	22.872	0.252	0.252	0.000	0.000	0.000	0.000
96	A	97	LYS	1	0.957	0.983	24.356	-10.320	-10.320	0.000	0.000	0.000	0.000
97	A	98	SER	0	0.007	-0.006	25.624	0.132	0.132	0.000	0.000	0.000	0.000
98	A	99	ALA	0	-0.001	0.000	24.369	0.027	0.027	0.000	0.000	0.000	0.000
99	A	100	LYS	1	0.852	0.921	16.718	-16.364	-16.364	0.000	0.000	0.000	0.000
100	A	101	ASP	-1	-0.880	-0.947	22.732	11.892	11.892	0.000	0.000	0.000	0.000
101	A	102	GLY	0	-0.039	-0.028	25.401	-0.082	-0.082	0.000	0.000	0.000	0.000
102	A	103	LEU	0	-0.033	-0.022	18.636	0.015	0.015	0.000	0.000	0.000	0.000
103	A	104	ILE	0	0.006	0.004	20.742	0.429	0.429	0.000	0.000	0.000	0.000
104	A	105	ALA	0	-0.034	-0.011	22.502	-0.014	-0.014	0.000	0.000	0.000	0.000
105	A	106	GLY	0	-0.016	-0.004	24.558	-0.522	-0.522	0.000	0.000	0.000	0.000
106	A	107	THR	0	-0.035	-0.028	19.348	0.444	0.444	0.000	0.000	0.000	0.000
107	A	108	PRO	0	-0.022	-0.004	20.862	-0.408	-0.408	0.000	0.000	0.000	0.000
108	A	109	ALA	0	0.052	0.016	21.330	0.644	0.644	0.000	0.000	0.000	0.000
109	A	110	GLY	0	-0.007	0.001	19.498	0.030	0.030	0.000	0.000	0.000	0.000
110	A	111	HIS	0	-0.060	-0.020	17.088	0.969	0.969	0.000	0.000	0.000	0.000
111	A	112	SER	0	-0.011	-0.011	13.191	0.433	0.433	0.000	0.000	0.000	0.000
112	A	113	VAL	0	0.012	0.011	15.298	-0.497	-0.497	0.000	0.000	0.000	0.000
113	A	114	PRO	0	-0.005	0.004	15.175	1.489	1.489	0.000	0.000	0.000	0.000
114	A	115	LYS	1	0.805	0.917	11.091	-22.302	-22.302	0.000	0.000	0.000	0.000
115	A	116	LEU	0	0.018	0.003	14.885	-0.439	-0.439	0.000	0.000	0.000	0.000
116	A	117	LEU	0	-0.040	-0.016	13.682	0.318	0.318	0.000	0.000	0.000	0.000
117	A	118	ALA	0	0.039	0.003	17.835	-0.749	-0.749	0.000	0.000	0.000	0.000
118	A	119	VAL	0	0.000	-0.018	20.526	0.430	0.430	0.000	0.000	0.000	0.000
119	A	120	THR	0	-0.033	-0.010	22.424	-0.603	-0.603	0.000	0.000	0.000	0.000
120	A	121	GLU	-1	-0.704	-0.868	24.353	9.597	9.597	0.000	0.000	0.000	0.000
121	A	122	LEU	0	-0.036	-0.010	25.421	0.469	0.469	0.000	0.000	0.000	0.000
122	A	123	THR	0	0.011	-0.012	24.240	-0.257	-0.257	0.000	0.000	0.000	0.000
123	A	124	SER	0	-0.006	0.003	27.262	-0.054	-0.054	0.000	0.000	0.000	0.000
124	A	125	ILE	0	-0.036	-0.005	30.227	-0.339	-0.339	0.000	0.000	0.000	0.000
125	A	126	SER	0	0.063	0.030	31.111	0.197	0.197	0.000	0.000	0.000	0.000
126	A	127	ASP	-1	-0.858	-0.961	33.148	9.190	9.190	0.000	0.000	0.000	0.000
127	A	128	ASP	-1	-0.831	-0.908	35.048	7.335	7.335	0.000	0.000	0.000	0.000
128	A	129	VAL	0	0.022	0.021	35.041	-0.090	-0.090	0.000	0.000	0.000	0.000
129	A	130	LEU	0	-0.039	-0.028	31.907	-0.020	-0.020	0.000	0.000	0.000	0.000
130	A	131	ARG	1	0.792	0.908	35.278	-7.612	-7.612	0.000	0.000	0.000	0.000
131	A	132	ASN	0	-0.026	-0.029	38.751	-0.208	-0.208	0.000	0.000	0.000	0.000
132	A	133	GLU	-1	-0.913	-0.945	38.644	7.635	7.635	0.000	0.000	0.000	0.000
133	A	134	GLN	0	-0.076	-0.036	31.721	-0.078	-0.078	0.000	0.000	0.000	0.000
134	A	135	ASN	0	-0.064	-0.031	37.409	-0.184	-0.184	0.000	0.000	0.000	0.000
135	A	136	CYS	0	-0.045	-0.003	33.323	-0.049	-0.049	0.000	0.000	0.000	0.000
136	A	137	ARG	1	0.935	0.965	36.239	-8.340	-8.340	0.000	0.000	0.000	0.000
137	A	138	LEU	0	-0.031	-0.027	32.199	-0.075	-0.075	0.000	0.000	0.000	0.000
138	A	139	PRO	0	0.058	0.045	33.150	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	140	MET	0	0.077	0.034	28.315	0.344	0.344	0.000	0.000	0.000	0.000
140	A	141	ALA	0	-0.066	-0.039	27.789	0.363	0.363	0.000	0.000	0.000	0.000
141	A	142	GLU	-1	-0.903	-0.956	27.579	9.356	9.356	0.000	0.000	0.000	0.000
142	A	143	GLN	0	-0.003	-0.012	28.781	0.134	0.134	0.000	0.000	0.000	0.000
143	A	144	VAL	0	0.007	-0.002	23.529	0.255	0.255	0.000	0.000	0.000	0.000
144	A	145	LEU	0	0.003	0.004	23.391	0.502	0.502	0.000	0.000	0.000	0.000
145	A	146	SER	0	-0.016	-0.005	24.793	0.310	0.310	0.000	0.000	0.000	0.000
146	A	147	LEU	0	0.014	0.001	25.704	0.158	0.158	0.000	0.000	0.000	0.000
147	A	148	ALA	0	-0.004	0.007	20.747	0.312	0.312	0.000	0.000	0.000	0.000
148	A	149	LYS	1	0.845	0.898	21.616	-11.673	-11.673	0.000	0.000	0.000	0.000
149	A	150	MET	0	-0.021	0.005	23.516	-0.076	-0.076	0.000	0.000	0.000	0.000
150	A	151	ALA	0	0.004	0.009	21.192	-0.016	-0.016	0.000	0.000	0.000	0.000
151	A	152	LYS	1	0.857	0.922	16.099	-16.900	-16.900	0.000	0.000	0.000	0.000
152	A	153	HIS	0	-0.027	-0.014	20.628	0.311	0.311	0.000	0.000	0.000	0.000
153	A	154	SER	0	-0.081	-0.059	23.027	-0.797	-0.797	0.000	0.000	0.000	0.000
154	A	155	GLY	0	0.029	0.022	20.654	-0.158	-0.158	0.000	0.000	0.000	0.000
155	A	156	ALA	0	-0.009	-0.002	18.911	0.414	0.414	0.000	0.000	0.000	0.000
156	A	157	ASP	-1	-0.777	-0.880	13.509	18.556	18.556	0.000	0.000	0.000	0.000
157	A	158	GLY	0	0.039	0.015	13.781	1.402	1.402	0.000	0.000	0.000	0.000
158	A	159	VAL	0	-0.037	-0.002	15.390	-1.198	-1.198	0.000	0.000	0.000	0.000
159	A	160	ILE	0	-0.029	-0.003	16.123	0.904	0.904	0.000	0.000	0.000	0.000
160	A	161	CYS	0	-0.017	-0.005	17.785	-0.545	-0.545	0.000	0.000	0.000	0.000
161	A	162	SER	0	-0.021	-0.034	18.550	0.607	0.607	0.000	0.000	0.000	0.000
162	A	163	PRO	0	0.024	-0.012	16.145	0.210	0.210	0.000	0.000	0.000	0.000
163	A	164	LEU	0	0.021	0.008	17.616	0.388	0.388	0.000	0.000	0.000	0.000
164	A	165	GLU	-1	-0.800	-0.872	20.330	12.375	12.375	0.000	0.000	0.000	0.000
165	A	166	VAL	0	0.013	0.011	14.055	-0.307	-0.307	0.000	0.000	0.000	0.000
166	A	167	LYS	1	0.897	0.957	15.330	-17.354	-17.354	0.000	0.000	0.000	0.000
167	A	168	LYS	1	0.893	0.944	19.009	-12.223	-12.223	0.000	0.000	0.000	0.000
168	A	169	LEU	0	-0.005	-0.003	18.307	-0.410	-0.410	0.000	0.000	0.000	0.000
169	A	170	HIS	0	-0.047	-0.030	13.862	-0.972	-0.972	0.000	0.000	0.000	0.000
170	A	171	GLU	-1	-0.885	-0.948	17.455	13.432	13.432	0.000	0.000	0.000	0.000
171	A	172	ASN	0	-0.062	-0.025	20.432	-0.977	-0.977	0.000	0.000	0.000	0.000
172	A	173	ILE	0	-0.067	-0.023	17.232	-0.647	-0.647	0.000	0.000	0.000	0.000
173	A	174	GLY	0	0.040	0.042	16.563	0.184	0.184	0.000	0.000	0.000	0.000
174	A	175	ASP	-1	-0.844	-0.918	11.226	21.229	21.229	0.000	0.000	0.000	0.000
175	A	176	ASP	-1	-0.869	-0.895	11.283	20.603	20.603	0.000	0.000	0.000	0.000
176	A	177	PHE	0	-0.025	-0.019	12.231	-1.631	-1.631	0.000	0.000	0.000	0.000
177	A	178	LEU	0	-0.012	-0.010	8.493	1.298	1.298	0.000	0.000	0.000	0.000
178	A	179	TYR	0	0.030	-0.017	11.719	-2.250	-2.250	0.000	0.000	0.000	0.000
179	A	180	VAL	0	0.002	0.004	11.843	1.270	1.270	0.000	0.000	0.000	0.000
180	A	181	THR	0	0.002	0.004	13.625	-1.079	-1.079	0.000	0.000	0.000	0.000
181	A	182	PRO	0	0.027	0.007	14.935	0.642	0.642	0.000	0.000	0.000	0.000
182	A	183	GLY	0	-0.009	-0.007	17.463	-0.502	-0.502	0.000	0.000	0.000	0.000
183	A	184	ILE	0	-0.045	-0.015	13.387	-0.586	-0.586	0.000	0.000	0.000	0.000
184	A	185	ARG	1	0.918	0.947	16.758	-13.744	-13.744	0.000	0.000	0.000	0.000
185	A	186	PRO	0	0.012	0.030	15.938	-0.472	-0.472	0.000	0.000	0.000	0.000
186	A	198	ALA	0	0.029	0.015	17.575	-0.242	-0.242	0.000	0.000	0.000	0.000
187	A	199	THR	0	-0.013	-0.039	15.513	0.122	0.122	0.000	0.000	0.000	0.000
188	A	200	PRO	0	0.029	-0.006	10.916	0.238	0.238	0.000	0.000	0.000	0.000
189	A	201	LYS	1	0.857	0.918	11.415	-16.387	-16.387	0.000	0.000	0.000	0.000
190	A	202	MET	0	-0.014	0.002	12.642	0.146	0.146	0.000	0.000	0.000	0.000
191	A	203	ALA	0	0.020	0.017	11.958	0.036	0.036	0.000	0.000	0.000	0.000
192	A	204	LYS	1	0.838	0.925	7.685	-24.205	-24.205	0.000	0.000	0.000	0.000
193	A	205	GLU	-1	-0.792	-0.875	10.209	19.526	19.526	0.000	0.000	0.000	0.000
194	A	206	TRP	0	-0.037	-0.046	13.200	-0.899	-0.899	0.000	0.000	0.000	0.000
195	A	207	GLY	0	0.027	0.016	11.489	-0.884	-0.884	0.000	0.000	0.000	0.000
196	A	208	SER	0	-0.046	-0.023	11.117	0.944	0.944	0.000	0.000	0.000	0.000
197	A	209	SER	0	0.049	0.031	7.936	1.184	1.184	0.000	0.000	0.000	0.000
198	A	210	ALA	0	0.004	0.000	7.139	3.242	3.242	0.000	0.000	0.000	0.000
199	A	211	ILE	0	-0.024	0.015	9.358	-2.688	-2.688	0.000	0.000	0.000	0.000
200	A	212	VAL	0	-0.019	-0.011	11.617	0.472	0.472	0.000	0.000	0.000	0.000
201	A	213	VAL	0	0.011	0.002	13.773	-0.750	-0.750	0.000	0.000	0.000	0.000
202	A	214	GLY	0	0.058	0.045	16.267	0.173	0.173	0.000	0.000	0.000	0.000
203	A	215	ARG	1	0.894	0.931	19.526	-10.957	-10.957	0.000	0.000	0.000	0.000
204	A	216	PRO	0	-0.049	-0.028	18.266	-0.218	-0.218	0.000	0.000	0.000	0.000
205	A	217	ILE	0	0.006	0.021	14.344	0.250	0.250	0.000	0.000	0.000	0.000
206	A	218	THR	0	0.005	-0.023	18.771	-0.406	-0.406	0.000	0.000	0.000	0.000
207	A	219	LEU	0	-0.027	-0.009	21.522	-0.501	-0.501	0.000	0.000	0.000	0.000
208	A	220	ALA	0	-0.011	0.012	20.853	-0.398	-0.398	0.000	0.000	0.000	0.000
209	A	221	SER	0	-0.015	-0.025	22.843	-0.101	-0.101	0.000	0.000	0.000	0.000
210	A	222	ASP	-1	-0.874	-0.931	20.133	14.301	14.301	0.000	0.000	0.000	0.000
211	A	223	PRO	0	-0.038	-0.019	19.255	0.558	0.558	0.000	0.000	0.000	0.000
212	A	224	LYS	1	0.900	0.961	13.938	-19.305	-19.305	0.000	0.000	0.000	0.000
213	A	225	ALA	0	-0.006	-0.003	15.311	1.222	1.222	0.000	0.000	0.000	0.000
214	A	226	ALA	0	-0.023	-0.015	15.658	0.688	0.688	0.000	0.000	0.000	0.000
215	A	227	TYR	0	-0.018	-0.024	10.516	1.047	1.047	0.000	0.000	0.000	0.000
216	A	228	GLU	-1	-0.789	-0.890	10.886	26.489	26.489	0.000	0.000	0.000	0.000
217	A	229	ALA	0	-0.037	-0.006	10.635	1.648	1.648	0.000	0.000	0.000	0.000
218	A	230	ILE	0	0.007	-0.006	10.733	0.756	0.756	0.000	0.000	0.000	0.000
219	A	231	LYS	1	0.796	0.890	6.977	-26.250	-26.250	0.000	0.000	0.000	0.000
220	A	232	LYS	1	0.979	0.990	6.413	-18.349	-18.349	0.000	0.000	0.000	0.000
221	A	233	GLU	-1	-0.820	-0.897	8.255	19.369	19.369	0.000	0.000	0.000	0.000
222	A	234	PHE	0	-0.053	-0.036	6.539	-0.342	-0.342	0.000	0.000	0.000	0.000
223	A	235	ASN	0	0.024	0.009	2.233	4.407	4.213	3.005	-1.394	-1.416	-0.016
224	A	236	ALA	0	-0.003	0.020	4.999	1.301	1.395	-0.001	-0.002	-0.091	0.000
225	A	237	GLU	-1	-0.834	-0.921	6.133	30.989	30.989	0.000	0.000	0.000	0.000
226	A	238	ASN	0	-0.030	-0.013	8.370	-3.468	-3.468	0.000	0.000	0.000	0.000
227	A	239	LEU	0	-0.062	-0.017	11.344	-0.968	-0.968	0.000	0.000	0.000	0.000
228	A	240	TYR	0	0.002	-0.011	12.967	-1.069	-1.069	0.000	0.000	0.000	0.000
229	A	241	PHE	0	0.035	0.026	16.161	0.738	0.738	0.000	0.000	0.000	0.000
230	A	242	GLN	0	-0.018	-0.020	18.278	-0.908	-0.908	0.000	0.000	0.000	0.000
231	A	243	SER	0	0.009	0.023	19.895	0.175	0.175	0.000	0.000	0.000	0.000

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