FMO DATABASE

FMODB ID: 4L3RN

Calculation Name: 2IF4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2IF4

Chain ID: A

ChEMBL ID:

UniProt ID: Q9LDC0

Base Structure: X-ray

Registration Date: 2023-09-26

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	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	258
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3321819.051519
FMO2-HF: Nuclear repulsion	3217352.818969
FMO2-HF: Total energy	-104466.23255
FMO2-MP2: Total energy	-104766.165289

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:35:ASN)

Summations of interaction energy for fragment #1(A:35:ASN)

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.
-8.477	-5.981	6.71	-3.456	-5.747	0.005

Interaction energy analysis for fragmet #1(A:35:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / q_NPA : -0.015

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	37	PRO	0	-0.004	0.018	3.664	-1.841	0.482	-0.017	-1.173	-1.132	-0.002
4	A	38	PRO	0	-0.010	-0.008	4.499	-0.489	-0.351	-0.001	-0.004	-0.132	0.000
5	A	39	LYS	1	0.873	0.943	6.593	3.349	3.349	0.000	0.000	0.000	0.000
6	A	40	VAL	0	0.026	0.025	10.029	0.005	0.005	0.000	0.000	0.000	0.000
7	A	41	ASP	-1	-0.916	-0.966	12.574	-0.946	-0.946	0.000	0.000	0.000	0.000
8	A	42	SER	0	-0.080	-0.057	15.817	0.051	0.051	0.000	0.000	0.000	0.000
9	A	43	GLU	-1	-0.838	-0.920	17.767	-0.304	-0.304	0.000	0.000	0.000	0.000
10	A	44	ALA	0	-0.068	-0.047	18.706	0.014	0.014	0.000	0.000	0.000	0.000
11	A	45	GLU	-1	-0.946	-0.968	19.912	0.022	0.022	0.000	0.000	0.000	0.000
12	A	46	VAL	0	0.007	-0.020	21.170	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	47	LEU	0	-0.075	-0.034	20.061	0.014	0.014	0.000	0.000	0.000	0.000
14	A	48	ASP	-1	-0.835	-0.919	23.878	0.102	0.102	0.000	0.000	0.000	0.000
15	A	49	GLU	-1	-0.944	-0.954	24.270	-0.027	-0.027	0.000	0.000	0.000	0.000
16	A	50	LYS	1	0.807	0.912	22.830	-0.019	-0.019	0.000	0.000	0.000	0.000
17	A	51	VAL	0	0.022	-0.002	19.357	0.032	0.032	0.000	0.000	0.000	0.000
18	A	52	SER	0	-0.003	0.021	18.333	-0.031	-0.031	0.000	0.000	0.000	0.000
19	A	53	LYS	1	0.848	0.924	15.978	-0.086	-0.086	0.000	0.000	0.000	0.000
20	A	54	GLN	0	-0.028	0.008	14.203	-0.020	-0.020	0.000	0.000	0.000	0.000
21	A	55	ILE	0	0.042	0.010	14.043	-0.024	-0.024	0.000	0.000	0.000	0.000
22	A	56	ILE	0	-0.019	0.020	9.596	-0.081	-0.081	0.000	0.000	0.000	0.000
23	A	57	LYS	1	0.914	0.950	13.592	-0.358	-0.358	0.000	0.000	0.000	0.000
24	A	58	GLU	-1	-0.873	-0.954	15.339	0.089	0.089	0.000	0.000	0.000	0.000
25	A	59	GLY	0	-0.014	0.008	18.804	0.054	0.054	0.000	0.000	0.000	0.000
26	A	60	HIS	0	-0.008	0.001	20.326	-0.033	-0.033	0.000	0.000	0.000	0.000
27	A	61	GLY	0	0.011	-0.004	23.668	0.034	0.034	0.000	0.000	0.000	0.000
28	A	62	SER	0	0.013	-0.007	26.122	-0.022	-0.022	0.000	0.000	0.000	0.000
29	A	63	LYS	1	0.868	0.933	23.468	-0.093	-0.093	0.000	0.000	0.000	0.000
30	A	64	PRO	0	0.033	0.029	22.749	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	65	SER	0	0.042	0.033	25.900	-0.026	-0.026	0.000	0.000	0.000	0.000
32	A	66	LYS	1	0.843	0.921	28.565	-0.149	-0.149	0.000	0.000	0.000	0.000
33	A	67	TYR	0	0.016	-0.024	28.276	-0.016	-0.016	0.000	0.000	0.000	0.000
34	A	68	SER	0	-0.022	0.002	25.844	0.008	0.008	0.000	0.000	0.000	0.000
35	A	69	THR	0	-0.019	-0.027	23.884	0.011	0.011	0.000	0.000	0.000	0.000
36	A	70	CYS	0	-0.049	-0.022	19.932	-0.016	-0.016	0.000	0.000	0.000	0.000
37	A	71	PHE	0	0.042	0.040	19.271	0.043	0.043	0.000	0.000	0.000	0.000
38	A	72	LEU	0	-0.073	-0.061	13.802	-0.037	-0.037	0.000	0.000	0.000	0.000
39	A	73	HIS	0	0.122	0.103	10.361	0.294	0.294	0.000	0.000	0.000	0.000
40	A	74	TYR	0	-0.001	-0.038	9.262	-0.351	-0.351	0.000	0.000	0.000	0.000
41	A	75	ARG	1	0.841	0.959	3.109	-10.101	-8.369	0.285	-0.611	-1.407	-0.002
42	A	76	ALA	0	0.042	0.024	7.054	-0.797	-0.797	0.000	0.000	0.000	0.000
43	A	77	TRP	0	-0.007	-0.001	2.877	-0.124	0.660	0.174	-0.212	-0.745	-0.001
44	A	78	THR	0	0.066	0.048	9.276	-0.147	-0.147	0.000	0.000	0.000	0.000
45	A	79	LYS	1	0.925	0.954	11.725	0.407	0.407	0.000	0.000	0.000	0.000
46	A	80	ASN	0	-0.049	-0.043	13.065	-0.236	-0.236	0.000	0.000	0.000	0.000
47	A	81	SER	0	0.047	0.017	12.499	-0.099	-0.099	0.000	0.000	0.000	0.000
48	A	82	GLN	0	-0.054	-0.028	8.229	-0.192	-0.192	0.000	0.000	0.000	0.000
49	A	83	HIS	0	0.016	0.007	7.506	-0.528	-0.528	0.000	0.000	0.000	0.000
50	A	84	LYS	1	0.880	0.932	2.424	-10.030	-12.606	6.270	-1.455	-2.239	0.010
51	A	85	PHE	0	-0.055	-0.025	6.508	-0.067	-0.067	0.000	0.000	0.000	0.000
52	A	86	GLU	-1	-0.799	-0.907	8.440	1.166	1.166	0.000	0.000	0.000	0.000
53	A	87	ASP	-1	-0.843	-0.964	5.341	10.038	10.038	0.000	0.000	0.000	0.000
54	A	88	THR	0	0.077	0.018	7.935	0.044	0.044	0.000	0.000	0.000	0.000
55	A	89	TRP	0	-0.062	-0.028	6.531	0.164	0.164	0.000	0.000	0.000	0.000
56	A	90	HIS	0	-0.065	-0.016	6.609	0.124	0.124	0.000	0.000	0.000	0.000
57	A	91	GLU	-1	-0.925	-0.962	8.534	1.410	1.410	0.000	0.000	0.000	0.000
58	A	92	GLN	0	-0.109	-0.043	10.906	-0.339	-0.339	0.000	0.000	0.000	0.000
59	A	93	GLN	0	-0.023	-0.017	12.357	-0.381	-0.381	0.000	0.000	0.000	0.000
60	A	94	PRO	0	-0.065	-0.019	14.014	0.081	0.081	0.000	0.000	0.000	0.000
61	A	95	ILE	0	0.016	0.008	14.799	-0.123	-0.123	0.000	0.000	0.000	0.000
62	A	96	GLU	-1	-0.885	-0.940	17.156	0.596	0.596	0.000	0.000	0.000	0.000
63	A	97	LEU	0	-0.051	-0.032	17.794	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	98	VAL	0	-0.012	0.002	20.913	-0.033	-0.033	0.000	0.000	0.000	0.000
65	A	99	LEU	0	0.031	0.016	21.934	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	100	GLY	0	0.033	0.011	25.241	-0.030	-0.030	0.000	0.000	0.000	0.000
67	A	101	LYS	1	0.871	0.933	26.784	-0.326	-0.326	0.000	0.000	0.000	0.000
68	A	102	GLU	-1	-0.877	-0.935	22.100	0.352	0.352	0.000	0.000	0.000	0.000
69	A	103	LYS	1	0.960	0.980	21.184	-0.572	-0.572	0.000	0.000	0.000	0.000
70	A	104	LYS	1	0.940	0.968	22.195	-0.232	-0.232	0.000	0.000	0.000	0.000
71	A	105	GLU	-1	-0.878	-0.942	19.351	0.532	0.532	0.000	0.000	0.000	0.000
72	A	106	LEU	0	-0.012	-0.001	15.945	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	107	ALA	0	0.006	0.018	19.368	0.000	0.000	0.000	0.000	0.000	0.000
74	A	108	GLY	0	0.043	-0.010	19.032	-0.016	-0.016	0.000	0.000	0.000	0.000
75	A	109	LEU	0	-0.005	0.001	13.994	-0.035	-0.035	0.000	0.000	0.000	0.000
76	A	110	ALA	0	0.029	0.026	17.308	0.002	0.002	0.000	0.000	0.000	0.000
77	A	111	ILE	0	0.008	0.016	20.471	-0.019	-0.019	0.000	0.000	0.000	0.000
78	A	112	GLY	0	0.026	-0.010	18.072	-0.036	-0.036	0.000	0.000	0.000	0.000
79	A	113	VAL	0	0.020	-0.005	16.969	-0.024	-0.024	0.000	0.000	0.000	0.000
80	A	114	ALA	0	-0.019	0.002	18.868	-0.029	-0.029	0.000	0.000	0.000	0.000
81	A	115	SER	0	-0.014	0.000	20.465	-0.033	-0.033	0.000	0.000	0.000	0.000
82	A	116	MET	0	-0.166	-0.085	14.427	-0.053	-0.053	0.000	0.000	0.000	0.000
83	A	117	LYS	1	0.930	0.979	20.134	-0.112	-0.112	0.000	0.000	0.000	0.000
84	A	118	SER	0	-0.010	-0.019	19.253	0.045	0.045	0.000	0.000	0.000	0.000
85	A	119	GLY	0	0.000	-0.002	17.501	-0.067	-0.067	0.000	0.000	0.000	0.000
86	A	120	GLU	-1	-0.851	-0.946	16.438	0.157	0.157	0.000	0.000	0.000	0.000
87	A	121	ARG	1	0.897	0.949	6.433	-0.878	-0.878	0.000	0.000	0.000	0.000
88	A	122	ALA	0	-0.011	-0.016	12.270	-0.209	-0.209	0.000	0.000	0.000	0.000
89	A	123	LEU	0	-0.008	0.017	8.358	0.169	0.169	0.000	0.000	0.000	0.000
90	A	124	VAL	0	0.010	0.004	11.987	-0.044	-0.044	0.000	0.000	0.000	0.000
91	A	125	HIS	1	0.791	0.892	13.217	0.393	0.393	0.000	0.000	0.000	0.000
92	A	126	VAL	0	0.041	0.035	15.702	0.019	0.019	0.000	0.000	0.000	0.000
93	A	127	GLY	0	0.040	0.034	17.790	-0.024	-0.024	0.000	0.000	0.000	0.000
94	A	128	TRP	0	0.022	0.025	19.917	0.046	0.046	0.000	0.000	0.000	0.000
95	A	129	GLU	-1	-0.901	-0.962	20.788	0.058	0.058	0.000	0.000	0.000	0.000
96	A	130	LEU	0	-0.069	-0.034	21.478	0.017	0.017	0.000	0.000	0.000	0.000
97	A	131	ALA	0	0.069	0.025	17.769	0.052	0.052	0.000	0.000	0.000	0.000
98	A	132	TYR	0	-0.049	-0.024	15.542	-0.077	-0.077	0.000	0.000	0.000	0.000
99	A	133	GLY	0	-0.008	-0.030	19.912	-0.028	-0.028	0.000	0.000	0.000	0.000
100	A	134	LYN	0	-0.031	-0.020	22.514	0.005	0.005	0.000	0.000	0.000	0.000
101	A	135	GLU	-1	-0.885	-0.943	24.917	0.094	0.094	0.000	0.000	0.000	0.000
102	A	136	GLY	0	-0.072	-0.015	20.708	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	137	ASN	0	0.023	0.007	18.099	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	138	PHE	0	0.050	0.018	19.385	-0.018	-0.018	0.000	0.000	0.000	0.000
105	A	139	SER	0	-0.062	-0.032	18.901	-0.016	-0.016	0.000	0.000	0.000	0.000
106	A	140	PHE	0	0.008	0.000	17.039	0.011	0.011	0.000	0.000	0.000	0.000
107	A	141	PRO	0	-0.009	0.036	14.147	0.077	0.077	0.000	0.000	0.000	0.000
108	A	142	ASN	0	0.007	-0.015	14.150	-0.131	-0.131	0.000	0.000	0.000	0.000
109	A	143	VAL	0	-0.038	-0.022	14.073	0.008	0.008	0.000	0.000	0.000	0.000
110	A	144	PRO	0	-0.020	-0.005	15.110	-0.036	-0.036	0.000	0.000	0.000	0.000
111	A	145	PRO	0	0.036	0.004	18.084	0.008	0.008	0.000	0.000	0.000	0.000
112	A	146	MET	0	-0.044	-0.033	20.781	-0.038	-0.038	0.000	0.000	0.000	0.000
113	A	147	ALA	0	0.022	0.037	16.294	-0.055	-0.055	0.000	0.000	0.000	0.000
114	A	148	ASP	-1	-0.857	-0.927	17.198	-0.022	-0.022	0.000	0.000	0.000	0.000
115	A	149	LEU	0	-0.010	0.002	13.221	-0.051	-0.051	0.000	0.000	0.000	0.000
116	A	150	LEU	0	-0.053	-0.029	9.442	-0.140	-0.140	0.000	0.000	0.000	0.000
117	A	151	TYR	0	0.040	0.009	9.681	0.074	0.074	0.000	0.000	0.000	0.000
118	A	152	GLU	-1	-0.813	-0.905	4.900	0.521	0.616	-0.001	-0.001	-0.092	0.000
119	A	153	VAL	0	-0.016	-0.022	8.632	0.558	0.558	0.000	0.000	0.000	0.000
120	A	154	GLU	-1	-0.899	-0.971	10.872	1.134	1.134	0.000	0.000	0.000	0.000
121	A	155	VAL	0	0.006	0.023	12.608	0.137	0.137	0.000	0.000	0.000	0.000
122	A	156	ILE	0	0.004	0.015	15.352	-0.051	-0.051	0.000	0.000	0.000	0.000
123	A	157	GLY	0	0.007	-0.001	17.841	-0.088	-0.088	0.000	0.000	0.000	0.000
124	A	158	PHE	0	-0.044	-0.015	21.037	0.054	0.054	0.000	0.000	0.000	0.000
125	A	159	ASP	-1	-0.865	-0.937	23.614	0.336	0.336	0.000	0.000	0.000	0.000
126	A	160	GLU	-1	-0.896	-0.935	26.956	0.240	0.240	0.000	0.000	0.000	0.000
127	A	161	THR	0	0.029	0.015	29.616	0.002	0.002	0.000	0.000	0.000	0.000
128	A	162	LYS	1	0.881	0.939	31.370	-0.311	-0.311	0.000	0.000	0.000	0.000
129	A	163	GLU	-1	-0.821	-0.914	35.858	0.165	0.165	0.000	0.000	0.000	0.000
130	A	164	GLY	0	0.054	0.031	39.411	0.000	0.000	0.000	0.000	0.000	0.000
131	A	165	LYS	1	0.932	0.950	43.144	-0.116	-0.116	0.000	0.000	0.000	0.000
132	A	166	ALA	0	0.006	0.002	44.848	0.002	0.002	0.000	0.000	0.000	0.000
133	A	167	ARG	1	0.956	0.956	44.491	-0.099	-0.099	0.000	0.000	0.000	0.000
134	A	168	SER	0	-0.036	-0.014	45.860	0.001	0.001	0.000	0.000	0.000	0.000
135	A	169	ASP	-1	-0.913	-0.940	43.707	0.156	0.156	0.000	0.000	0.000	0.000
136	A	170	MET	0	-0.047	-0.012	40.026	0.006	0.006	0.000	0.000	0.000	0.000
137	A	171	THR	0	0.018	0.001	37.005	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	172	VAL	0	-0.006	-0.010	36.645	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	173	GLU	-1	-0.803	-0.906	33.109	0.228	0.228	0.000	0.000	0.000	0.000
140	A	174	GLU	-1	-0.852	-0.906	34.826	0.215	0.215	0.000	0.000	0.000	0.000
141	A	175	ARG	1	0.918	0.974	36.435	-0.142	-0.142	0.000	0.000	0.000	0.000
142	A	176	ILE	0	0.006	-0.007	33.911	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	177	GLY	0	0.049	0.036	32.958	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	178	ALA	0	0.050	0.040	33.736	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	179	ALA	0	-0.040	-0.015	36.650	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	180	ASP	-1	-0.837	-0.950	30.911	0.158	0.158	0.000	0.000	0.000	0.000
147	A	181	ARG	1	0.882	0.930	32.440	-0.216	-0.216	0.000	0.000	0.000	0.000
148	A	182	ARG	1	0.892	0.939	34.472	-0.144	-0.144	0.000	0.000	0.000	0.000
149	A	183	LYS	1	0.941	0.990	33.957	-0.101	-0.101	0.000	0.000	0.000	0.000
150	A	184	MET	0	-0.089	-0.055	28.644	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	185	ASP	-1	-0.918	-0.963	34.649	0.106	0.106	0.000	0.000	0.000	0.000
152	A	186	GLY	0	0.038	0.009	37.162	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	187	ASN	0	-0.040	-0.011	33.794	-0.016	-0.016	0.000	0.000	0.000	0.000
154	A	188	SER	0	-0.055	-0.010	35.449	-0.015	-0.015	0.000	0.000	0.000	0.000
155	A	189	LEU	0	-0.014	0.020	36.845	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	190	PHE	0	0.036	-0.007	39.141	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	191	LYS	1	0.870	0.936	35.146	-0.030	-0.030	0.000	0.000	0.000	0.000
158	A	192	GLU	-1	-0.952	-0.960	39.096	-0.026	-0.026	0.000	0.000	0.000	0.000
159	A	193	GLU	-1	-0.904	-0.950	41.619	0.024	0.024	0.000	0.000	0.000	0.000
160	A	194	LYS	1	0.806	0.867	43.346	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	195	LEU	0	0.030	0.047	43.602	0.001	0.001	0.000	0.000	0.000	0.000
162	A	196	GLU	-1	-0.892	-0.965	45.704	0.044	0.044	0.000	0.000	0.000	0.000
163	A	197	GLU	-1	-0.830	-0.920	45.422	0.056	0.056	0.000	0.000	0.000	0.000
164	A	198	ALA	0	0.060	0.023	41.736	0.006	0.006	0.000	0.000	0.000	0.000
165	A	199	MET	0	-0.021	-0.035	43.184	0.004	0.004	0.000	0.000	0.000	0.000
166	A	200	GLN	0	-0.038	-0.009	45.303	0.008	0.008	0.000	0.000	0.000	0.000
167	A	201	GLN	0	0.013	0.005	41.019	0.005	0.005	0.000	0.000	0.000	0.000
168	A	202	TYR	0	-0.111	-0.084	38.230	0.004	0.004	0.000	0.000	0.000	0.000
169	A	203	GLU	-1	-0.899	-0.978	42.456	0.063	0.063	0.000	0.000	0.000	0.000
170	A	204	MET	0	-0.017	-0.002	43.310	0.005	0.005	0.000	0.000	0.000	0.000
171	A	205	ALA	0	0.003	0.016	39.403	0.008	0.008	0.000	0.000	0.000	0.000
172	A	206	ILE	0	-0.057	-0.053	41.075	0.005	0.005	0.000	0.000	0.000	0.000
173	A	207	ALA	0	-0.012	-0.011	43.546	0.003	0.003	0.000	0.000	0.000	0.000
174	A	208	TYR	0	-0.074	-0.016	40.483	0.001	0.001	0.000	0.000	0.000	0.000
175	A	209	MET	0	-0.108	-0.037	37.455	0.002	0.002	0.000	0.000	0.000	0.000
176	A	210	GLY	0	0.059	0.023	42.868	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	211	ASP	-1	-0.889	-0.954	46.136	0.085	0.085	0.000	0.000	0.000	0.000
178	A	212	ASP	-1	-0.903	-0.939	48.110	0.090	0.090	0.000	0.000	0.000	0.000
179	A	213	PHE	0	-0.059	-0.048	39.071	0.004	0.004	0.000	0.000	0.000	0.000
180	A	214	MET	0	-0.053	-0.042	40.471	0.006	0.006	0.000	0.000	0.000	0.000
181	A	215	PHE	0	-0.004	0.028	43.899	0.001	0.001	0.000	0.000	0.000	0.000
182	A	216	GLN	0	-0.073	-0.023	44.979	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	217	LEU	0	0.012	0.007	38.729	0.010	0.010	0.000	0.000	0.000	0.000
184	A	218	TYR	0	0.001	-0.005	37.590	-0.009	-0.009	0.000	0.000	0.000	0.000
185	A	219	GLY	0	0.066	0.023	36.371	0.011	0.011	0.000	0.000	0.000	0.000
186	A	220	LYS	1	0.940	0.981	27.366	-0.251	-0.251	0.000	0.000	0.000	0.000
187	A	221	TYR	0	-0.055	-0.046	33.381	0.005	0.005	0.000	0.000	0.000	0.000
188	A	222	GLN	0	0.010	-0.007	35.555	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	223	ASP	-1	-0.890	-0.944	33.238	0.130	0.130	0.000	0.000	0.000	0.000
190	A	224	MET	0	-0.067	-0.037	29.326	-0.008	-0.008	0.000	0.000	0.000	0.000
191	A	225	ALA	0	0.038	0.027	33.502	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	226	LEU	0	0.056	0.045	36.832	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	227	ALA	0	0.001	0.004	32.354	-0.011	-0.011	0.000	0.000	0.000	0.000
194	A	228	VAL	0	-0.036	-0.034	33.703	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	229	LYS	1	0.970	0.966	35.802	-0.089	-0.089	0.000	0.000	0.000	0.000
196	A	230	ASN	0	0.031	0.016	38.508	-0.008	-0.008	0.000	0.000	0.000	0.000
197	A	231	PRO	0	-0.088	-0.035	35.213	-0.011	-0.011	0.000	0.000	0.000	0.000
198	A	232	CYS	0	-0.005	0.026	38.243	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	233	HIS	0	0.075	0.044	39.809	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	234	LEU	0	-0.020	-0.020	40.011	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	235	ASN	0	-0.016	-0.037	38.177	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	236	ILE	0	0.121	0.067	41.622	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	237	ALA	0	-0.046	-0.013	44.791	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	238	ALA	0	-0.022	-0.008	43.232	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	239	CYS	0	-0.042	0.020	44.254	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	240	LEU	0	0.018	0.017	45.834	0.000	0.000	0.000	0.000	0.000	0.000
207	A	241	ILE	0	-0.071	-0.038	47.292	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	242	LYS	1	0.834	0.906	47.414	0.003	0.003	0.000	0.000	0.000	0.000
209	A	243	LEU	0	0.063	0.045	49.427	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	244	LYS	1	0.889	0.936	51.842	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	245	ARG	1	0.932	0.989	52.747	-0.033	-0.033	0.000	0.000	0.000	0.000
212	A	246	TYR	0	-0.035	-0.020	52.890	0.002	0.002	0.000	0.000	0.000	0.000
213	A	247	ASP	-1	-0.862	-0.938	53.520	0.022	0.022	0.000	0.000	0.000	0.000
214	A	248	GLU	-1	-0.785	-0.894	52.752	0.034	0.034	0.000	0.000	0.000	0.000
215	A	249	ALA	0	-0.045	-0.014	49.155	0.003	0.003	0.000	0.000	0.000	0.000
216	A	250	ILE	0	-0.029	-0.025	49.298	0.000	0.000	0.000	0.000	0.000	0.000
217	A	251	GLY	0	0.050	0.033	51.071	0.000	0.000	0.000	0.000	0.000	0.000
218	A	252	HIS	0	0.008	-0.005	46.608	0.005	0.005	0.000	0.000	0.000	0.000
219	A	253	CYS	0	-0.084	-0.039	46.002	0.002	0.002	0.000	0.000	0.000	0.000
220	A	254	ASN	0	0.049	0.018	46.787	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	255	ILE	0	0.025	0.030	45.574	0.001	0.001	0.000	0.000	0.000	0.000
222	A	256	VAL	0	-0.008	0.009	41.741	0.002	0.002	0.000	0.000	0.000	0.000
223	A	257	LEU	0	-0.107	-0.054	44.097	0.000	0.000	0.000	0.000	0.000	0.000
224	A	258	THR	0	-0.055	-0.040	45.889	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	259	GLU	-1	-0.890	-0.930	42.426	0.072	0.072	0.000	0.000	0.000	0.000
226	A	260	GLU	-1	-0.848	-0.939	38.849	0.066	0.066	0.000	0.000	0.000	0.000
227	A	261	GLU	-1	-0.976	-0.950	42.491	0.029	0.029	0.000	0.000	0.000	0.000
228	A	262	LYS	1	0.821	0.885	40.094	-0.039	-0.039	0.000	0.000	0.000	0.000
229	A	263	ASN	0	0.075	0.027	39.498	-0.014	-0.014	0.000	0.000	0.000	0.000
230	A	264	PRO	0	0.122	0.058	38.522	0.000	0.000	0.000	0.000	0.000	0.000
231	A	265	LYS	1	0.927	0.966	36.583	-0.035	-0.035	0.000	0.000	0.000	0.000
232	A	266	ALA	0	-0.025	-0.016	40.363	0.000	0.000	0.000	0.000	0.000	0.000
233	A	267	LEU	0	0.000	0.017	43.419	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	268	PHE	0	0.048	0.010	42.897	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	269	ARG	1	0.859	0.946	40.680	-0.016	-0.016	0.000	0.000	0.000	0.000
236	A	270	ARG	1	0.921	0.932	45.776	-0.014	-0.014	0.000	0.000	0.000	0.000
237	A	271	GLY	0	0.034	0.023	48.638	0.000	0.000	0.000	0.000	0.000	0.000
238	A	272	LYS	1	0.849	0.938	47.873	0.004	0.004	0.000	0.000	0.000	0.000
239	A	273	ALA	0	0.005	-0.010	49.961	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	274	LYS	1	0.942	0.969	52.324	-0.007	-0.007	0.000	0.000	0.000	0.000
241	A	275	ALA	0	-0.017	-0.013	52.688	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	276	GLU	-1	-0.999	-0.988	52.925	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	277	LEU	0	-0.008	-0.010	55.792	0.002	0.002	0.000	0.000	0.000	0.000
244	A	278	GLY	0	0.005	0.019	58.367	0.000	0.000	0.000	0.000	0.000	0.000
245	A	279	GLN	0	0.037	0.023	57.662	0.001	0.001	0.000	0.000	0.000	0.000
246	A	280	MET	0	0.005	-0.019	56.912	0.000	0.000	0.000	0.000	0.000	0.000
247	A	281	ASP	-1	-0.893	-0.951	57.464	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	282	SER	0	0.061	0.043	56.118	0.001	0.001	0.000	0.000	0.000	0.000
249	A	283	ALA	0	-0.096	-0.059	53.641	0.000	0.000	0.000	0.000	0.000	0.000
250	A	284	ARG	1	0.920	0.967	52.265	0.024	0.024	0.000	0.000	0.000	0.000
251	A	285	ASP	-1	-0.883	-0.940	51.898	-0.008	-0.008	0.000	0.000	0.000	0.000
252	A	286	ASP	-1	-0.846	-0.919	49.205	0.005	0.005	0.000	0.000	0.000	0.000
253	A	287	PHE	0	0.015	-0.009	47.673	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	288	ARG	1	0.932	0.972	47.330	0.027	0.027	0.000	0.000	0.000	0.000
255	A	289	LYS	1	0.930	0.970	46.882	0.001	0.001	0.000	0.000	0.000	0.000
256	A	290	ALA	0	0.005	0.003	44.078	0.002	0.002	0.000	0.000	0.000	0.000
257	A	291	GLN	0	-0.068	-0.014	42.552	0.000	0.000	0.000	0.000	0.000	0.000
258	A	292	LYS	1	0.964	0.984	40.093	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:35:ASN)