FMO DATABASE

FMODB ID: N1KZQ

Calculation Name: 3FD9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3FD9

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H2

Base Structure: X-ray

Registration Date: 2023-06-19

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	240
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2788454.329635
FMO2-HF: Nuclear repulsion	2692115.550231
FMO2-HF: Total energy	-96338.779404
FMO2-MP2: Total energy	-96618.342815

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:37:ALA)

Summations of interaction energy for fragment #1(A:37:ALA)

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.
-4.785	-1.533	4.727	-3.87	-4.111	-0.007

Interaction energy analysis for fragmet #1(A:37:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / q_NPA : 0.005

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	39	SER	0	0.016	-0.006	3.813	-1.449	0.269	-0.029	-0.927	-0.763	0.005
4	A	40	SER	0	-0.012	-0.014	6.524	-0.078	-0.078	0.000	0.000	0.000	0.000
5	A	41	LEU	0	0.074	0.047	1.969	0.127	-0.671	4.241	-2.026	-1.417	-0.007
6	A	42	TYR	0	0.005	-0.007	3.758	0.085	0.362	0.001	-0.033	-0.245	0.000
7	A	43	ARG	1	0.823	0.901	8.005	0.016	0.016	0.000	0.000	0.000	0.000
8	A	44	GLU	-1	-0.922	-0.966	9.371	0.813	0.813	0.000	0.000	0.000	0.000
9	A	45	SER	0	-0.004	0.010	9.055	-0.026	-0.026	0.000	0.000	0.000	0.000
10	A	46	GLY	0	-0.055	-0.020	11.289	-0.047	-0.047	0.000	0.000	0.000	0.000
11	A	47	ILE	0	0.009	0.026	9.867	-0.028	-0.028	0.000	0.000	0.000	0.000
12	A	48	ILE	0	0.039	0.024	9.535	-0.018	-0.018	0.000	0.000	0.000	0.000
13	A	49	SER	0	-0.015	-0.012	12.907	0.071	0.071	0.000	0.000	0.000	0.000
14	A	50	ALA	0	0.041	0.001	15.339	-0.021	-0.021	0.000	0.000	0.000	0.000
15	A	51	ARG	1	0.974	0.981	16.644	0.088	0.088	0.000	0.000	0.000	0.000
16	A	52	GLN	0	-0.046	-0.024	15.642	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	53	LEU	0	0.067	0.038	10.698	-0.023	-0.023	0.000	0.000	0.000	0.000
18	A	54	ALA	0	0.024	0.018	14.348	-0.014	-0.014	0.000	0.000	0.000	0.000
19	A	55	LEU	0	-0.050	-0.016	17.444	0.004	0.004	0.000	0.000	0.000	0.000
20	A	56	LEU	0	0.050	0.006	12.355	0.004	0.004	0.000	0.000	0.000	0.000
21	A	57	GLN	0	-0.021	-0.017	12.210	0.014	0.014	0.000	0.000	0.000	0.000
22	A	58	ARG	1	0.878	0.959	15.440	0.090	0.090	0.000	0.000	0.000	0.000
23	A	59	MET	0	-0.020	-0.019	18.227	0.016	0.016	0.000	0.000	0.000	0.000
24	A	60	LEU	0	0.026	0.032	12.973	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	61	PRO	0	0.034	0.022	15.792	0.014	0.014	0.000	0.000	0.000	0.000
26	A	62	ARG	1	0.985	0.979	11.981	0.128	0.128	0.000	0.000	0.000	0.000
27	A	63	LEU	0	-0.007	0.002	11.320	-0.068	-0.068	0.000	0.000	0.000	0.000
28	A	64	ARG	1	0.931	0.972	11.023	0.262	0.262	0.000	0.000	0.000	0.000
29	A	65	LEU	0	0.024	0.003	9.942	-0.069	-0.069	0.000	0.000	0.000	0.000
30	A	66	GLU	-1	-0.963	-0.975	6.723	-0.862	-0.862	0.000	0.000	0.000	0.000
31	A	67	GLN	0	0.025	0.017	6.140	-0.315	-0.315	0.000	0.000	0.000	0.000
32	A	68	LEU	0	0.038	0.019	8.058	-0.069	-0.069	0.000	0.000	0.000	0.000
33	A	69	PHE	0	-0.049	-0.036	3.774	0.031	0.195	0.001	-0.028	-0.137	0.000
34	A	70	ARG	1	0.978	0.998	2.519	-0.416	0.570	0.471	-0.480	-0.976	-0.002
35	A	71	CYS	0	-0.084	0.003	4.648	0.234	0.301	-0.001	-0.007	-0.060	0.000
36	A	72	GLU	-1	-0.815	-0.931	7.465	-0.767	-0.767	0.000	0.000	0.000	0.000
37	A	73	TRP	0	0.020	0.020	9.726	-0.023	-0.023	0.000	0.000	0.000	0.000
38	A	74	LEU	0	-0.006	-0.029	7.056	0.081	0.081	0.000	0.000	0.000	0.000
39	A	75	GLN	0	0.014	0.000	3.373	-1.826	-0.988	0.043	-0.369	-0.513	-0.003
40	A	76	GLN	0	0.020	0.030	7.320	0.134	0.134	0.000	0.000	0.000	0.000
41	A	77	ARG	1	0.815	0.884	10.915	0.388	0.388	0.000	0.000	0.000	0.000
42	A	78	LEU	0	-0.038	-0.019	5.669	0.066	0.066	0.000	0.000	0.000	0.000
43	A	79	ALA	0	-0.012	-0.002	9.430	0.120	0.120	0.000	0.000	0.000	0.000
44	A	80	ARG	1	0.862	0.929	11.072	0.322	0.322	0.000	0.000	0.000	0.000
45	A	81	GLY	0	0.018	0.025	12.826	0.040	0.040	0.000	0.000	0.000	0.000
46	A	82	LEU	0	-0.019	-0.013	13.737	0.022	0.022	0.000	0.000	0.000	0.000
47	A	83	ALA	0	-0.013	0.001	14.284	-0.049	-0.049	0.000	0.000	0.000	0.000
48	A	84	LEU	0	-0.002	0.010	11.841	0.007	0.007	0.000	0.000	0.000	0.000
49	A	85	GLY	0	0.055	0.033	15.737	0.038	0.038	0.000	0.000	0.000	0.000
50	A	86	ARG	1	0.876	0.910	18.783	0.095	0.095	0.000	0.000	0.000	0.000
51	A	87	GLU	-1	-0.772	-0.877	20.702	-0.175	-0.175	0.000	0.000	0.000	0.000
52	A	88	GLU	-1	-0.807	-0.893	15.622	-0.228	-0.228	0.000	0.000	0.000	0.000
53	A	89	VAL	0	-0.042	-0.022	16.029	-0.025	-0.025	0.000	0.000	0.000	0.000
54	A	90	ARG	1	0.847	0.907	17.286	0.153	0.153	0.000	0.000	0.000	0.000
55	A	91	GLN	0	0.031	0.008	18.220	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	92	ILE	0	0.035	0.032	12.457	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	93	LEU	0	-0.068	-0.047	15.859	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	94	LEU	0	-0.063	-0.021	18.285	0.016	0.016	0.000	0.000	0.000	0.000
59	A	95	CYS	0	0.044	0.021	16.903	0.011	0.011	0.000	0.000	0.000	0.000
60	A	96	ALA	0	-0.034	-0.017	15.552	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	97	ALA	0	-0.053	-0.026	17.272	0.009	0.009	0.000	0.000	0.000	0.000
62	A	98	GLN	0	-0.031	-0.013	20.431	0.012	0.012	0.000	0.000	0.000	0.000
63	A	99	ASP	-1	-0.961	-0.978	19.242	-0.199	-0.199	0.000	0.000	0.000	0.000
64	A	100	ASP	-1	-0.872	-0.931	18.832	-0.276	-0.276	0.000	0.000	0.000	0.000
65	A	101	ASP	-1	-0.921	-0.983	15.534	-0.324	-0.324	0.000	0.000	0.000	0.000
66	A	102	GLY	0	-0.056	-0.024	14.462	-0.061	-0.061	0.000	0.000	0.000	0.000
67	A	103	TRP	0	0.024	0.002	12.109	-0.023	-0.023	0.000	0.000	0.000	0.000
68	A	104	CYS	0	-0.075	-0.041	11.374	-0.031	-0.031	0.000	0.000	0.000	0.000
69	A	105	ALA	0	-0.025	-0.003	13.608	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	106	GLU	-1	-0.924	-0.970	15.965	-0.213	-0.213	0.000	0.000	0.000	0.000
71	A	107	LEU	0	-0.102	-0.041	12.534	0.013	0.013	0.000	0.000	0.000	0.000
72	A	108	GLY	0	0.035	0.012	16.264	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	109	ASP	-1	-0.882	-0.943	16.863	-0.287	-0.287	0.000	0.000	0.000	0.000
74	A	110	ARG	1	0.933	0.960	19.702	0.160	0.160	0.000	0.000	0.000	0.000
75	A	111	VAL	0	-0.006	-0.004	21.095	0.006	0.006	0.000	0.000	0.000	0.000
76	A	112	ASN	0	0.019	-0.002	24.035	0.007	0.007	0.000	0.000	0.000	0.000
77	A	113	LEU	0	-0.002	-0.014	25.190	0.002	0.002	0.000	0.000	0.000	0.000
78	A	114	ALA	0	0.015	0.023	28.077	0.006	0.006	0.000	0.000	0.000	0.000
79	A	115	VAL	0	-0.031	-0.023	26.990	0.005	0.005	0.000	0.000	0.000	0.000
80	A	116	PRO	0	0.095	0.043	27.685	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	117	GLN	0	-0.028	-0.018	22.884	0.007	0.007	0.000	0.000	0.000	0.000
82	A	118	SER	0	-0.012	-0.007	23.245	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	119	MET	0	0.025	0.017	23.591	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	120	ILE	0	-0.021	-0.017	23.031	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	121	ASP	-1	-0.845	-0.929	19.242	-0.117	-0.117	0.000	0.000	0.000	0.000
86	A	122	TRP	0	-0.053	-0.033	17.911	-0.013	-0.013	0.000	0.000	0.000	0.000
87	A	123	VAL	0	0.018	0.018	20.736	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	124	LEU	0	-0.039	-0.009	22.979	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	125	LEU	0	0.012	0.006	20.357	0.006	0.006	0.000	0.000	0.000	0.000
90	A	126	PRO	0	-0.033	-0.012	18.299	0.001	0.001	0.000	0.000	0.000	0.000
91	A	127	VAL	0	0.036	0.014	19.821	0.002	0.002	0.000	0.000	0.000	0.000
92	A	128	TYR	0	-0.022	-0.002	23.056	0.008	0.008	0.000	0.000	0.000	0.000
93	A	129	GLY	0	0.032	0.022	19.744	0.009	0.009	0.000	0.000	0.000	0.000
94	A	130	TRP	0	0.039	0.007	20.363	0.009	0.009	0.000	0.000	0.000	0.000
95	A	131	TRP	0	-0.010	-0.023	21.477	0.008	0.008	0.000	0.000	0.000	0.000
96	A	132	GLU	-1	-0.842	-0.904	21.672	-0.042	-0.042	0.000	0.000	0.000	0.000
97	A	133	SER	0	-0.040	-0.025	20.355	0.005	0.005	0.000	0.000	0.000	0.000
98	A	134	LEU	0	-0.045	-0.016	22.723	0.004	0.004	0.000	0.000	0.000	0.000
99	A	135	LEU	0	-0.085	-0.035	25.938	0.006	0.006	0.000	0.000	0.000	0.000
100	A	136	ASP	-1	-0.868	-0.937	24.990	-0.017	-0.017	0.000	0.000	0.000	0.000
101	A	137	GLN	0	0.045	0.031	19.278	0.004	0.004	0.000	0.000	0.000	0.000
102	A	138	ALA	0	-0.062	-0.038	20.470	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	139	ILE	0	0.016	0.013	20.258	0.011	0.011	0.000	0.000	0.000	0.000
104	A	140	PRO	0	0.006	0.004	16.474	0.013	0.013	0.000	0.000	0.000	0.000
105	A	141	GLY	0	0.024	0.006	15.673	0.007	0.007	0.000	0.000	0.000	0.000
106	A	142	TRP	0	0.037	0.005	16.613	0.032	0.032	0.000	0.000	0.000	0.000
107	A	143	ARG	1	0.839	0.899	17.110	0.046	0.046	0.000	0.000	0.000	0.000
108	A	144	LEU	0	0.026	0.018	11.480	0.022	0.022	0.000	0.000	0.000	0.000
109	A	145	SER	0	0.012	-0.005	14.139	0.061	0.061	0.000	0.000	0.000	0.000
110	A	146	LEU	0	0.015	0.005	15.855	0.036	0.036	0.000	0.000	0.000	0.000
111	A	147	VAL	0	0.016	0.029	12.062	0.029	0.029	0.000	0.000	0.000	0.000
112	A	148	GLU	-1	-0.951	-0.984	10.611	0.370	0.370	0.000	0.000	0.000	0.000
113	A	149	LEU	0	-0.021	-0.017	13.702	0.037	0.037	0.000	0.000	0.000	0.000
114	A	150	GLU	-1	-0.953	-0.971	16.726	0.160	0.160	0.000	0.000	0.000	0.000
115	A	151	THR	0	-0.042	-0.018	12.244	0.022	0.022	0.000	0.000	0.000	0.000
116	A	152	GLN	0	0.020	0.013	15.355	0.049	0.049	0.000	0.000	0.000	0.000
117	A	153	SER	0	-0.009	-0.003	16.984	-0.022	-0.022	0.000	0.000	0.000	0.000
118	A	154	ARG	0	0.094	0.045	17.459	-0.031	-0.031	0.000	0.000	0.000	0.000
119	A	155	GLN	0	-0.011	-0.010	14.774	-0.037	-0.037	0.000	0.000	0.000	0.000
120	A	156	LEU	0	-0.057	-0.021	18.553	-0.021	-0.021	0.000	0.000	0.000	0.000
121	A	157	ARG	1	0.876	0.925	21.892	-0.194	-0.194	0.000	0.000	0.000	0.000
122	A	158	ILE	0	0.018	0.016	19.659	-0.020	-0.020	0.000	0.000	0.000	0.000
123	A	159	LYS	1	0.929	0.972	21.614	-0.258	-0.258	0.000	0.000	0.000	0.000
124	A	160	SER	0	0.019	-0.010	23.440	-0.013	-0.013	0.000	0.000	0.000	0.000
125	A	161	GLU	-1	-0.952	-0.983	25.688	0.134	0.134	0.000	0.000	0.000	0.000
126	A	162	PHE	0	-0.055	-0.015	24.804	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	163	TRP	0	0.019	-0.004	25.597	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	164	SER	0	-0.039	-0.017	29.427	-0.015	-0.015	0.000	0.000	0.000	0.000
129	A	165	ARG	1	0.907	0.949	29.685	-0.138	-0.138	0.000	0.000	0.000	0.000
130	A	166	VAL	0	0.045	0.046	29.754	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	167	ALA	0	-0.022	-0.006	32.731	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	168	GLU	-1	-0.991	-0.983	35.122	0.100	0.100	0.000	0.000	0.000	0.000
133	A	169	LEU	0	-0.035	-0.020	35.789	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	170	GLU	-1	-0.966	-0.988	32.969	0.137	0.137	0.000	0.000	0.000	0.000
135	A	171	PRO	0	0.013	0.008	35.795	0.004	0.004	0.000	0.000	0.000	0.000
136	A	172	GLU	-1	-0.927	-0.980	37.493	0.103	0.103	0.000	0.000	0.000	0.000
137	A	173	GLN	0	-0.066	-0.045	33.789	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	174	ALA	0	0.108	0.063	32.504	0.010	0.010	0.000	0.000	0.000	0.000
139	A	175	ARG	1	0.848	0.936	32.846	-0.094	-0.094	0.000	0.000	0.000	0.000
140	A	176	GLU	-1	-0.950	-0.975	31.122	0.136	0.136	0.000	0.000	0.000	0.000
141	A	177	GLU	-1	-0.842	-0.933	27.841	0.188	0.188	0.000	0.000	0.000	0.000
142	A	178	LEU	0	-0.003	-0.013	28.541	0.008	0.008	0.000	0.000	0.000	0.000
143	A	179	ALA	0	0.007	0.013	30.732	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	180	ARG	1	0.889	0.939	26.647	-0.142	-0.142	0.000	0.000	0.000	0.000
145	A	181	VAL	0	0.062	0.020	24.780	0.005	0.005	0.000	0.000	0.000	0.000
146	A	182	ALA	0	0.021	0.037	26.564	0.000	0.000	0.000	0.000	0.000	0.000
147	A	183	LYS	1	0.945	0.960	28.497	-0.131	-0.131	0.000	0.000	0.000	0.000
148	A	184	CYS	0	-0.047	-0.007	23.117	0.002	0.002	0.000	0.000	0.000	0.000
149	A	185	GLN	0	0.041	0.027	23.387	0.001	0.001	0.000	0.000	0.000	0.000
150	A	186	ALA	0	0.025	0.011	25.322	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	187	ARG	1	0.929	0.964	23.626	-0.126	-0.126	0.000	0.000	0.000	0.000
152	A	188	THR	0	0.003	-0.007	20.789	0.001	0.001	0.000	0.000	0.000	0.000
153	A	189	GLN	0	0.009	-0.008	22.983	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	190	GLU	-1	-0.974	-0.981	25.684	0.083	0.083	0.000	0.000	0.000	0.000
155	A	191	GLN	0	-0.022	-0.020	21.107	0.009	0.009	0.000	0.000	0.000	0.000
156	A	192	VAL	0	0.050	0.036	21.461	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	193	ALA	0	0.003	0.005	23.680	-0.013	-0.013	0.000	0.000	0.000	0.000
158	A	194	GLU	-1	-0.945	-0.966	25.721	0.054	0.054	0.000	0.000	0.000	0.000
159	A	195	LEU	0	-0.039	-0.021	20.618	-0.012	-0.012	0.000	0.000	0.000	0.000
160	A	196	ALA	0	0.011	-0.002	24.008	-0.012	-0.012	0.000	0.000	0.000	0.000
161	A	197	GLY	0	0.029	0.022	25.728	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	198	LYS	1	0.881	0.940	24.375	-0.044	-0.044	0.000	0.000	0.000	0.000
163	A	199	LEU	0	0.000	-0.010	21.414	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	200	GLU	-1	-0.974	-0.972	25.745	0.007	0.007	0.000	0.000	0.000	0.000
165	A	201	THR	0	-0.016	-0.009	29.040	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	202	ALA	0	0.005	-0.001	26.501	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	203	SER	0	-0.011	0.006	27.670	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	204	ALA	0	0.034	0.026	28.872	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	205	LEU	0	-0.010	-0.016	30.811	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	206	ALA	0	0.049	0.022	28.307	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	207	LYS	1	0.931	0.961	30.288	0.006	0.006	0.000	0.000	0.000	0.000
172	A	208	SER	0	-0.076	-0.048	32.635	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	209	ALA	0	-0.034	-0.005	32.094	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	210	TRP	0	-0.006	-0.010	28.125	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	211	PRO	0	0.002	0.011	33.311	0.001	0.001	0.000	0.000	0.000	0.000
176	A	212	ASN	0	-0.099	-0.065	35.533	0.005	0.005	0.000	0.000	0.000	0.000
177	A	213	TRP	0	0.068	0.049	25.679	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	214	GLN	0	0.010	-0.006	30.435	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	215	ARG	1	0.890	0.944	32.796	0.028	0.028	0.000	0.000	0.000	0.000
180	A	216	GLY	0	0.008	0.004	33.702	0.000	0.000	0.000	0.000	0.000	0.000
181	A	217	MET	0	0.046	0.031	26.673	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	218	ALA	0	-0.029	-0.016	31.284	0.000	0.000	0.000	0.000	0.000	0.000
183	A	219	THR	0	-0.018	-0.015	33.931	0.001	0.001	0.000	0.000	0.000	0.000
184	A	220	LEU	0	-0.011	0.026	29.106	0.000	0.000	0.000	0.000	0.000	0.000
185	A	221	LEU	0	-0.012	-0.016	28.505	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	222	ALA	0	-0.061	-0.015	32.377	0.002	0.002	0.000	0.000	0.000	0.000
187	A	223	SER	0	-0.116	-0.073	36.033	0.001	0.001	0.000	0.000	0.000	0.000
188	A	224	GLY	0	0.026	0.016	33.769	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	225	GLY	0	0.007	0.017	34.297	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	226	LEU	0	0.055	-0.003	30.748	0.002	0.002	0.000	0.000	0.000	0.000
191	A	227	ALA	0	0.065	0.033	34.760	0.001	0.001	0.000	0.000	0.000	0.000
192	A	228	GLY	0	-0.030	-0.011	36.982	0.002	0.002	0.000	0.000	0.000	0.000
193	A	229	PHE	0	0.059	0.020	29.903	0.003	0.003	0.000	0.000	0.000	0.000
194	A	230	GLU	-1	-0.904	-0.906	34.933	-0.045	-0.045	0.000	0.000	0.000	0.000
195	A	231	PRO	0	-0.057	-0.062	37.553	0.004	0.004	0.000	0.000	0.000	0.000
196	A	232	ILE	0	0.004	0.006	32.663	0.001	0.001	0.000	0.000	0.000	0.000
197	A	233	PRO	0	0.005	0.005	31.074	0.001	0.001	0.000	0.000	0.000	0.000
198	A	234	GLU	-1	-0.858	-0.948	33.766	-0.057	-0.057	0.000	0.000	0.000	0.000
199	A	235	VAL	0	-0.023	0.000	29.661	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	236	LEU	0	-0.033	-0.025	27.440	-0.008	-0.008	0.000	0.000	0.000	0.000
201	A	237	GLU	-1	-0.856	-0.916	31.031	-0.058	-0.058	0.000	0.000	0.000	0.000
202	A	238	CYS	0	-0.085	-0.045	32.600	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	239	LEU	0	0.005	0.020	26.759	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	240	TRP	0	0.041	-0.005	29.532	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	241	GLN	0	0.012	0.002	32.875	0.003	0.003	0.000	0.000	0.000	0.000
206	A	242	PRO	0	-0.026	-0.016	31.991	0.002	0.002	0.000	0.000	0.000	0.000
207	A	243	LEU	0	0.012	0.013	28.541	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	244	CYS	0	-0.090	-0.041	32.141	0.002	0.002	0.000	0.000	0.000	0.000
209	A	245	ARG	1	0.847	0.930	35.136	0.062	0.062	0.000	0.000	0.000	0.000
210	A	246	LEU	0	-0.058	-0.024	30.216	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	247	ASP	-1	-0.947	-0.976	34.302	-0.063	-0.063	0.000	0.000	0.000	0.000
212	A	248	ASP	-1	-0.937	-0.958	37.054	-0.055	-0.055	0.000	0.000	0.000	0.000
213	A	249	ASP	-1	-0.883	-0.945	37.447	-0.061	-0.061	0.000	0.000	0.000	0.000
214	A	250	VAL	0	-0.005	-0.017	36.792	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	251	GLY	0	-0.033	-0.021	34.538	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	252	ALA	0	0.023	0.025	33.857	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	253	ALA	0	0.018	-0.004	29.616	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	254	ASP	-1	-0.887	-0.957	28.391	-0.113	-0.113	0.000	0.000	0.000	0.000
219	A	255	ALA	0	0.038	0.038	28.786	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	256	VAL	0	-0.002	-0.013	26.313	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	257	GLN	0	-0.083	-0.033	22.609	0.001	0.001	0.000	0.000	0.000	0.000
222	A	258	ALA	0	0.061	0.020	24.305	-0.012	-0.012	0.000	0.000	0.000	0.000
223	A	259	TRP	0	0.004	0.005	24.838	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	260	LEU	0	0.002	-0.015	21.586	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	261	HIS	0	0.015	0.024	19.672	-0.008	-0.008	0.000	0.000	0.000	0.000
226	A	262	GLU	-1	-0.973	-0.975	21.134	-0.142	-0.142	0.000	0.000	0.000	0.000
227	A	263	ARG	1	0.831	0.924	21.598	0.129	0.129	0.000	0.000	0.000	0.000
228	A	264	ASN	0	-0.078	-0.034	14.151	-0.016	-0.016	0.000	0.000	0.000	0.000
229	A	265	LEU	0	-0.030	-0.014	16.698	-0.018	-0.018	0.000	0.000	0.000	0.000
230	A	266	CYS	0	-0.078	-0.025	17.345	0.012	0.012	0.000	0.000	0.000	0.000
231	A	267	GLN	0	-0.028	-0.013	14.011	-0.034	-0.034	0.000	0.000	0.000	0.000
232	A	268	ALA	0	0.047	0.010	17.398	0.025	0.025	0.000	0.000	0.000	0.000
233	A	269	GLN	0	0.021	0.007	19.051	0.033	0.033	0.000	0.000	0.000	0.000
234	A	270	ASP	-1	-0.833	-0.889	17.777	-0.284	-0.284	0.000	0.000	0.000	0.000
235	A	271	HIS	0	-0.039	-0.020	20.543	0.012	0.012	0.000	0.000	0.000	0.000
236	A	272	PHE	0	0.049	0.010	21.043	0.000	0.000	0.000	0.000	0.000	0.000
237	A	273	TYR	0	-0.059	-0.036	26.024	0.004	0.004	0.000	0.000	0.000	0.000
238	A	274	TRP	0	0.068	0.047	29.366	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	275	GLN	0	-0.022	-0.014	32.117	0.000	0.000	0.000	0.000	0.000	0.000
240	A	276	SER	0	0.013	0.014	33.545	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:37:ALA)