FMO DATABASE

FMODB ID: YZN12

Calculation Name: 3SRI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3SRI

Chain ID: A

ChEMBL ID:

UniProt ID: P50489

Base Structure: X-ray

Registration Date: 2023-06-22

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	282
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4185590.826873
FMO2-HF: Nuclear repulsion	4069433.201942
FMO2-HF: Total energy	-116157.624931
FMO2-MP2: Total energy	-116491.748194

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:108:ASN)

Summations of interaction energy for fragment #1(A:108: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.
-35.967	-24.762	20.361	-12.05	-19.516	-0.006

Interaction energy analysis for fragmet #1(A:108:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.062 / q_NPA : 0.028

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	110	TRP	0	0.049	0.014	2.102	-14.395	-10.685	7.682	-4.990	-6.402	0.047
4	A	111	THR	0	-0.039	-0.013	2.571	-7.259	-4.808	0.923	-1.153	-2.222	-0.007
5	A	112	GLU	-1	-0.888	-0.957	4.153	-2.808	-2.594	0.010	-0.066	-0.158	0.000
6	A	113	TYR	0	-0.079	-0.034	7.030	0.268	0.268	0.000	0.000	0.000	0.000
7	A	114	MET	0	-0.030	-0.020	3.980	0.446	0.633	-0.001	-0.024	-0.162	0.000
8	A	115	ALA	0	0.050	0.037	6.481	0.031	0.031	0.000	0.000	0.000	0.000
9	A	116	LYS	1	0.875	0.954	8.637	0.853	0.853	0.000	0.000	0.000	0.000
10	A	117	TYR	0	0.017	-0.009	8.747	0.327	0.327	0.000	0.000	0.000	0.000
11	A	118	ASP	-1	-0.784	-0.872	8.755	-2.445	-2.445	0.000	0.000	0.000	0.000
12	A	119	ILE	0	-0.010	-0.015	10.491	0.176	0.176	0.000	0.000	0.000	0.000
13	A	120	GLU	-1	-0.822	-0.897	13.594	-0.832	-0.832	0.000	0.000	0.000	0.000
14	A	121	GLU	-1	-0.873	-0.918	12.385	-1.000	-1.000	0.000	0.000	0.000	0.000
15	A	122	VAL	0	-0.031	-0.028	12.538	0.158	0.158	0.000	0.000	0.000	0.000
16	A	123	HIS	0	-0.049	-0.030	15.286	0.099	0.099	0.000	0.000	0.000	0.000
17	A	124	GLY	0	0.041	0.022	17.509	0.068	0.068	0.000	0.000	0.000	0.000
18	A	125	SER	0	-0.026	-0.025	19.049	0.053	0.053	0.000	0.000	0.000	0.000
19	A	126	GLY	0	0.005	0.006	21.253	-0.034	-0.034	0.000	0.000	0.000	0.000
20	A	127	ILE	0	-0.035	-0.029	18.867	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	128	ARG	1	0.789	0.878	23.528	0.233	0.233	0.000	0.000	0.000	0.000
22	A	129	VAL	0	-0.022	-0.027	26.294	0.023	0.023	0.000	0.000	0.000	0.000
23	A	130	ASP	-1	-0.757	-0.841	25.992	-0.397	-0.397	0.000	0.000	0.000	0.000
24	A	131	LEU	0	-0.029	-0.043	27.275	0.027	0.027	0.000	0.000	0.000	0.000
25	A	132	GLY	0	0.091	0.044	25.773	0.011	0.011	0.000	0.000	0.000	0.000
26	A	133	GLU	-1	-0.818	-0.885	26.772	-0.370	-0.370	0.000	0.000	0.000	0.000
27	A	134	ASP	-1	-0.880	-0.946	29.492	-0.244	-0.244	0.000	0.000	0.000	0.000
28	A	135	ALA	0	-0.023	-0.007	33.213	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	136	GLU	-1	-0.884	-0.942	35.627	-0.165	-0.165	0.000	0.000	0.000	0.000
30	A	137	VAL	0	-0.030	-0.013	39.373	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	138	ALA	0	-0.013	-0.016	42.344	0.004	0.004	0.000	0.000	0.000	0.000
32	A	139	GLY	0	0.000	0.014	44.312	0.006	0.006	0.000	0.000	0.000	0.000
33	A	140	THR	0	-0.078	-0.030	42.612	0.003	0.003	0.000	0.000	0.000	0.000
34	A	141	GLN	0	0.027	0.002	35.640	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	142	TYR	0	-0.014	-0.006	37.684	0.010	0.010	0.000	0.000	0.000	0.000
36	A	143	ARG	1	0.821	0.910	29.559	0.260	0.260	0.000	0.000	0.000	0.000
37	A	144	LEU	0	-0.046	-0.018	31.722	0.014	0.014	0.000	0.000	0.000	0.000
38	A	145	PRO	0	-0.071	-0.034	28.780	-0.018	-0.018	0.000	0.000	0.000	0.000
39	A	146	SER	0	-0.042	-0.022	26.125	0.001	0.001	0.000	0.000	0.000	0.000
40	A	147	GLY	0	0.035	0.007	22.677	-0.030	-0.030	0.000	0.000	0.000	0.000
41	A	148	LYS	1	0.865	0.957	17.229	0.873	0.873	0.000	0.000	0.000	0.000
42	A	149	CYS	0	0.012	0.028	14.593	-0.131	-0.131	0.000	0.000	0.000	0.000
43	A	150	PRO	0	-0.002	0.007	20.798	0.030	0.030	0.000	0.000	0.000	0.000
44	A	151	VAL	0	-0.027	-0.014	21.790	-0.026	-0.026	0.000	0.000	0.000	0.000
45	A	152	PHE	0	0.024	0.009	21.255	0.045	0.045	0.000	0.000	0.000	0.000
46	A	153	GLY	0	-0.009	-0.010	24.918	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	154	LYS	1	0.766	0.903	26.735	0.287	0.287	0.000	0.000	0.000	0.000
48	A	155	GLY	0	0.009	-0.007	28.489	0.003	0.003	0.000	0.000	0.000	0.000
49	A	156	ILE	0	-0.056	-0.020	32.150	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	157	ILE	0	-0.045	-0.014	34.781	0.011	0.011	0.000	0.000	0.000	0.000
51	A	158	ILE	0	0.020	0.004	37.233	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	159	GLU	-1	-0.807	-0.909	40.585	-0.084	-0.084	0.000	0.000	0.000	0.000
53	A	160	ASN	0	-0.031	-0.020	40.692	0.002	0.002	0.000	0.000	0.000	0.000
54	A	161	SER	0	-0.006	0.026	41.182	0.002	0.002	0.000	0.000	0.000	0.000
55	A	162	LYS	1	0.913	0.934	36.726	0.077	0.077	0.000	0.000	0.000	0.000
56	A	163	THR	0	0.001	0.000	38.809	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	164	THR	0	-0.006	-0.034	40.519	0.004	0.004	0.000	0.000	0.000	0.000
58	A	165	PHE	0	0.081	0.047	33.952	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	166	LEU	0	0.012	0.012	35.732	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	167	LYS	1	0.886	0.953	39.690	0.091	0.091	0.000	0.000	0.000	0.000
61	A	168	PRO	0	0.004	0.009	42.745	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	169	VAL	0	0.010	0.016	43.644	0.004	0.004	0.000	0.000	0.000	0.000
63	A	170	ALA	0	0.003	0.000	45.360	0.003	0.003	0.000	0.000	0.000	0.000
64	A	171	THR	0	0.007	-0.006	48.929	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	172	GLY	0	-0.003	-0.001	51.416	0.004	0.004	0.000	0.000	0.000	0.000
66	A	173	ASN	0	-0.069	-0.033	53.499	0.000	0.000	0.000	0.000	0.000	0.000
67	A	174	GLN	0	0.029	0.016	51.844	0.000	0.000	0.000	0.000	0.000	0.000
68	A	175	ASP	-1	-0.802	-0.894	51.513	-0.082	-0.082	0.000	0.000	0.000	0.000
69	A	176	LEU	0	0.028	-0.009	45.078	0.001	0.001	0.000	0.000	0.000	0.000
70	A	177	LYS	1	0.791	0.880	46.699	0.075	0.075	0.000	0.000	0.000	0.000
71	A	178	ASP	-1	-0.909	-0.932	47.754	-0.071	-0.071	0.000	0.000	0.000	0.000
72	A	179	GLY	0	-0.053	-0.010	46.823	0.002	0.002	0.000	0.000	0.000	0.000
73	A	180	GLY	0	-0.070	-0.037	42.653	0.000	0.000	0.000	0.000	0.000	0.000
74	A	181	PHE	0	-0.020	-0.037	36.402	0.000	0.000	0.000	0.000	0.000	0.000
75	A	182	ALA	0	0.014	0.018	39.726	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	183	PHE	0	0.003	-0.010	40.087	0.005	0.005	0.000	0.000	0.000	0.000
77	A	184	PRO	0	-0.014	0.012	42.837	0.004	0.004	0.000	0.000	0.000	0.000
78	A	185	PRO	0	0.000	-0.020	46.202	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	186	THR	0	-0.035	-0.031	45.846	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	187	GLU	-1	-0.919	-0.946	48.724	-0.084	-0.084	0.000	0.000	0.000	0.000
81	A	188	PRO	0	0.014	-0.001	47.846	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	189	LEU	0	0.001	0.018	45.829	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	190	ILE	0	0.001	-0.007	42.271	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	191	SER	0	0.019	0.020	40.778	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	192	PRO	0	0.009	0.011	40.666	0.005	0.005	0.000	0.000	0.000	0.000
86	A	193	MET	0	-0.052	-0.011	39.801	0.003	0.003	0.000	0.000	0.000	0.000
87	A	194	THR	0	0.018	-0.001	38.950	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	195	LEU	0	0.013	0.016	34.004	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	196	ASN	0	-0.002	-0.018	37.292	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	197	GLY	0	0.036	0.031	40.093	0.002	0.002	0.000	0.000	0.000	0.000
91	A	198	MET	0	0.034	0.018	34.639	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	199	ARG	1	0.814	0.882	32.151	0.168	0.168	0.000	0.000	0.000	0.000
93	A	200	ASP	-1	-0.860	-0.911	39.067	-0.104	-0.104	0.000	0.000	0.000	0.000
94	A	201	PHE	0	0.009	-0.002	41.314	0.001	0.001	0.000	0.000	0.000	0.000
95	A	202	TYR	0	0.014	-0.007	38.155	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	203	LYS	1	0.844	0.911	40.416	0.099	0.099	0.000	0.000	0.000	0.000
97	A	204	ASN	0	-0.045	-0.034	42.205	0.003	0.003	0.000	0.000	0.000	0.000
98	A	205	ASN	0	0.036	0.019	37.646	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	206	GLU	-1	-0.866	-0.931	36.828	-0.169	-0.169	0.000	0.000	0.000	0.000
100	A	207	TYR	0	-0.068	-0.037	33.656	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	208	VAL	0	-0.001	0.003	33.036	-0.014	-0.014	0.000	0.000	0.000	0.000
102	A	209	LYS	1	0.880	0.946	34.289	0.138	0.138	0.000	0.000	0.000	0.000
103	A	210	ASN	0	-0.008	-0.011	33.088	0.014	0.014	0.000	0.000	0.000	0.000
104	A	211	LEU	0	0.016	0.041	28.961	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	212	ASP	-1	-0.675	-0.792	26.512	-0.271	-0.271	0.000	0.000	0.000	0.000
106	A	213	GLU	-1	-0.769	-0.867	28.935	-0.152	-0.152	0.000	0.000	0.000	0.000
107	A	214	LEU	0	-0.008	0.013	25.016	0.009	0.009	0.000	0.000	0.000	0.000
108	A	215	THR	0	0.000	-0.043	26.274	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	216	LEU	0	-0.040	-0.013	28.557	0.005	0.005	0.000	0.000	0.000	0.000
110	A	217	CYS	0	-0.034	-0.002	31.578	0.000	0.000	0.000	0.000	0.000	0.000
111	A	218	SER	0	-0.026	-0.016	29.003	0.002	0.002	0.000	0.000	0.000	0.000
112	A	219	ARG	1	0.841	0.892	26.241	0.339	0.339	0.000	0.000	0.000	0.000
113	A	220	HIS	0	-0.022	0.005	32.815	0.004	0.004	0.000	0.000	0.000	0.000
114	A	221	ALA	0	0.012	-0.004	33.885	0.009	0.009	0.000	0.000	0.000	0.000
115	A	222	GLY	0	0.018	0.007	33.921	0.004	0.004	0.000	0.000	0.000	0.000
116	A	223	ASN	0	-0.060	-0.033	34.842	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	224	MET	0	-0.058	-0.013	38.153	0.011	0.011	0.000	0.000	0.000	0.000
118	A	225	ASN	0	0.028	0.001	40.326	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	226	PRO	0	-0.001	0.017	40.308	0.009	0.009	0.000	0.000	0.000	0.000
120	A	227	ASP	-1	-0.748	-0.859	42.804	-0.144	-0.144	0.000	0.000	0.000	0.000
121	A	228	LYS	1	0.740	0.840	44.662	0.136	0.136	0.000	0.000	0.000	0.000
122	A	229	ASP	-1	-0.818	-0.893	43.029	-0.162	-0.162	0.000	0.000	0.000	0.000
123	A	230	GLU	-1	-0.969	-0.985	43.178	-0.155	-0.155	0.000	0.000	0.000	0.000
124	A	231	ASN	0	-0.068	-0.044	39.985	-0.014	-0.014	0.000	0.000	0.000	0.000
125	A	232	SER	0	-0.021	-0.004	38.770	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	233	ASN	0	-0.040	-0.035	33.817	-0.018	-0.018	0.000	0.000	0.000	0.000
127	A	234	TYR	0	-0.032	-0.005	34.594	-0.016	-0.016	0.000	0.000	0.000	0.000
128	A	235	LYS	1	0.901	0.945	33.400	0.239	0.239	0.000	0.000	0.000	0.000
129	A	236	TYR	0	0.021	0.014	33.918	-0.010	-0.010	0.000	0.000	0.000	0.000
130	A	237	PRO	0	-0.004	0.019	31.608	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	238	ALA	0	0.009	-0.013	31.778	0.018	0.018	0.000	0.000	0.000	0.000
132	A	239	VAL	0	-0.015	0.000	31.357	-0.013	-0.013	0.000	0.000	0.000	0.000
133	A	240	TYR	0	-0.034	-0.047	30.607	0.014	0.014	0.000	0.000	0.000	0.000
134	A	241	ASP	-1	-0.828	-0.940	31.919	-0.121	-0.121	0.000	0.000	0.000	0.000
135	A	242	ASP	-1	-0.760	-0.887	28.621	-0.164	-0.164	0.000	0.000	0.000	0.000
136	A	243	LYS	1	0.784	0.883	32.320	0.092	0.092	0.000	0.000	0.000	0.000
137	A	244	ASP	-1	-0.858	-0.910	35.395	-0.079	-0.079	0.000	0.000	0.000	0.000
138	A	245	LYS	1	0.815	0.905	32.579	0.134	0.134	0.000	0.000	0.000	0.000
139	A	246	LYS	1	0.856	0.922	36.119	0.098	0.098	0.000	0.000	0.000	0.000
140	A	248	HIS	0	0.023	-0.005	35.691	0.014	0.014	0.000	0.000	0.000	0.000
141	A	249	ILE	0	0.062	0.035	36.091	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	250	LEU	0	-0.055	-0.031	33.664	0.012	0.012	0.000	0.000	0.000	0.000
143	A	251	TYR	0	0.037	0.015	37.350	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	252	ILE	0	-0.040	-0.017	38.170	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	253	ALA	0	0.054	0.025	34.359	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	254	ALA	0	-0.005	0.006	33.983	-0.013	-0.013	0.000	0.000	0.000	0.000
147	A	255	GLN	0	0.031	-0.004	29.723	-0.011	-0.011	0.000	0.000	0.000	0.000
148	A	256	GLU	-1	-0.785	-0.882	32.781	-0.168	-0.168	0.000	0.000	0.000	0.000
149	A	257	ASN	0	-0.068	-0.021	35.096	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	258	ASN	0	-0.018	-0.021	35.314	0.016	0.016	0.000	0.000	0.000	0.000
151	A	259	GLY	0	0.042	0.031	38.782	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	260	PRO	0	-0.027	-0.006	40.331	0.005	0.005	0.000	0.000	0.000	0.000
153	A	273	MET	0	-0.036	-0.025	46.399	0.002	0.002	0.000	0.000	0.000	0.000
154	A	274	PHE	0	0.022	0.008	42.464	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	275	CYS	0	-0.023	0.012	41.826	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	276	PHE	0	-0.005	-0.017	36.780	0.003	0.003	0.000	0.000	0.000	0.000
157	A	277	ARG	1	0.840	0.899	31.664	0.133	0.133	0.000	0.000	0.000	0.000
158	A	278	PRO	0	0.032	0.035	29.719	0.008	0.008	0.000	0.000	0.000	0.000
159	A	279	ALA	0	-0.035	-0.027	30.106	0.007	0.007	0.000	0.000	0.000	0.000
160	A	280	LYS	1	0.869	0.937	22.661	0.251	0.251	0.000	0.000	0.000	0.000
161	A	281	ASP	-1	-0.782	-0.856	29.226	-0.075	-0.075	0.000	0.000	0.000	0.000
162	A	282	LYS	1	0.858	0.913	29.996	0.052	0.052	0.000	0.000	0.000	0.000
163	A	283	SER	0	-0.084	-0.068	33.060	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	284	PHE	0	-0.008	-0.005	31.501	0.000	0.000	0.000	0.000	0.000	0.000
165	A	285	GLN	0	0.011	0.008	29.473	-0.011	-0.011	0.000	0.000	0.000	0.000
166	A	286	ASN	0	-0.029	-0.016	29.232	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	287	TYR	0	-0.028	0.003	31.069	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	288	VAL	0	0.024	0.009	25.890	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	289	TYR	0	0.036	0.020	27.220	0.014	0.014	0.000	0.000	0.000	0.000
170	A	290	LEU	0	-0.013	-0.017	26.502	-0.028	-0.028	0.000	0.000	0.000	0.000
171	A	291	SER	0	0.036	0.002	25.512	0.027	0.027	0.000	0.000	0.000	0.000
172	A	292	LYS	1	0.835	0.901	28.385	0.329	0.329	0.000	0.000	0.000	0.000
173	A	293	ASN	0	-0.026	-0.020	25.076	0.030	0.030	0.000	0.000	0.000	0.000
174	A	294	VAL	0	-0.066	-0.008	23.719	-0.031	-0.031	0.000	0.000	0.000	0.000
175	A	295	VAL	0	0.050	0.030	19.660	0.030	0.030	0.000	0.000	0.000	0.000
176	A	296	ASP	-1	-0.859	-0.937	23.181	-0.396	-0.396	0.000	0.000	0.000	0.000
177	A	297	ASN	0	-0.004	-0.010	19.660	0.002	0.002	0.000	0.000	0.000	0.000
178	A	298	TRP	0	0.029	-0.013	19.380	-0.050	-0.050	0.000	0.000	0.000	0.000
179	A	299	GLU	-1	-0.950	-0.961	18.484	-0.304	-0.304	0.000	0.000	0.000	0.000
180	A	300	LYS	1	0.898	0.952	14.710	0.561	0.561	0.000	0.000	0.000	0.000
181	A	301	VAL	0	-0.010	-0.022	14.336	-0.070	-0.070	0.000	0.000	0.000	0.000
182	A	303	PRO	0	-0.019	-0.007	14.307	0.059	0.059	0.000	0.000	0.000	0.000
183	A	304	ARG	1	0.777	0.871	16.347	0.220	0.220	0.000	0.000	0.000	0.000
184	A	305	LYS	1	0.855	0.930	17.903	0.133	0.133	0.000	0.000	0.000	0.000
185	A	306	ASN	0	0.002	0.013	16.684	-0.077	-0.077	0.000	0.000	0.000	0.000
186	A	307	LEU	0	0.016	0.003	11.546	0.041	0.041	0.000	0.000	0.000	0.000
187	A	308	GLU	-1	-0.783	-0.888	15.647	0.211	0.211	0.000	0.000	0.000	0.000
188	A	309	ASN	0	-0.077	-0.048	16.749	0.056	0.056	0.000	0.000	0.000	0.000
189	A	310	ALA	0	0.039	0.028	12.332	0.129	0.129	0.000	0.000	0.000	0.000
190	A	311	LYS	1	0.757	0.872	12.669	-0.423	-0.423	0.000	0.000	0.000	0.000
191	A	312	PHE	0	-0.016	-0.022	9.002	0.165	0.165	0.000	0.000	0.000	0.000
192	A	313	GLY	0	0.081	0.035	7.949	0.111	0.111	0.000	0.000	0.000	0.000
193	A	314	LEU	0	-0.029	-0.027	6.012	-0.843	-0.843	0.000	0.000	0.000	0.000
194	A	315	TRP	0	0.009	-0.011	2.623	-2.270	2.466	4.927	-2.665	-6.998	-0.010
195	A	316	VAL	0	0.001	-0.004	5.075	-1.365	-1.285	-0.001	-0.007	-0.071	0.000
196	A	317	ASP	-1	-0.917	-0.957	7.125	2.217	2.217	0.000	0.000	0.000	0.000
197	A	318	GLY	0	-0.043	-0.017	5.604	-0.460	-0.460	0.000	0.000	0.000	0.000
198	A	319	ASN	0	-0.050	-0.016	6.475	-0.121	-0.121	0.000	0.000	0.000	0.000
199	A	320	CYS	0	-0.081	-0.027	1.909	-10.206	-11.213	6.403	-2.668	-2.728	-0.037
200	A	321	GLU	-1	-0.854	-0.920	7.567	1.017	1.017	0.000	0.000	0.000	0.000
201	A	322	ASP	-1	-0.775	-0.885	9.720	0.159	0.159	0.000	0.000	0.000	0.000
202	A	323	ILE	0	-0.064	-0.027	10.269	-0.078	-0.078	0.000	0.000	0.000	0.000
203	A	324	PRO	0	-0.027	-0.011	12.458	0.025	0.025	0.000	0.000	0.000	0.000
204	A	325	HIS	0	-0.028	-0.023	15.396	0.040	0.040	0.000	0.000	0.000	0.000
205	A	326	VAL	0	-0.020	0.000	16.218	-0.065	-0.065	0.000	0.000	0.000	0.000
206	A	327	ASN	0	-0.041	-0.024	18.678	0.041	0.041	0.000	0.000	0.000	0.000
207	A	328	GLU	-1	-0.813	-0.890	21.844	0.064	0.064	0.000	0.000	0.000	0.000
208	A	329	PHE	0	0.021	0.013	23.366	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	330	SER	0	-0.005	0.001	25.356	0.011	0.011	0.000	0.000	0.000	0.000
210	A	331	ALA	0	-0.025	-0.028	25.385	-0.017	-0.017	0.000	0.000	0.000	0.000
211	A	332	ASN	0	-0.037	-0.026	27.484	0.020	0.020	0.000	0.000	0.000	0.000
212	A	333	ASP	-1	-0.761	-0.890	27.306	-0.026	-0.026	0.000	0.000	0.000	0.000
213	A	334	LEU	0	0.042	0.016	20.468	-0.010	-0.010	0.000	0.000	0.000	0.000
214	A	335	PHE	0	-0.012	0.016	23.818	-0.025	-0.025	0.000	0.000	0.000	0.000
215	A	336	GLU	-1	-0.823	-0.905	26.174	-0.097	-0.097	0.000	0.000	0.000	0.000
216	A	337	CYS	0	-0.047	-0.005	21.371	-0.013	-0.013	0.000	0.000	0.000	0.000
217	A	338	ASN	0	0.021	0.007	20.320	-0.023	-0.023	0.000	0.000	0.000	0.000
218	A	339	LYS	1	0.821	0.909	22.737	0.074	0.074	0.000	0.000	0.000	0.000
219	A	340	LEU	0	-0.010	0.000	24.415	-0.015	-0.015	0.000	0.000	0.000	0.000
220	A	341	VAL	0	0.027	0.000	18.538	-0.014	-0.014	0.000	0.000	0.000	0.000
221	A	342	PHE	0	0.003	0.008	21.676	-0.032	-0.032	0.000	0.000	0.000	0.000
222	A	343	GLU	-1	-0.825	-0.892	23.603	-0.176	-0.176	0.000	0.000	0.000	0.000
223	A	344	LEU	0	-0.016	0.006	22.909	0.004	0.004	0.000	0.000	0.000	0.000
224	A	345	SER	0	-0.062	-0.036	20.885	-0.032	-0.032	0.000	0.000	0.000	0.000
225	A	346	ALA	0	0.012	0.018	20.159	0.029	0.029	0.000	0.000	0.000	0.000
226	A	347	SER	0	-0.008	-0.012	22.100	0.024	0.024	0.000	0.000	0.000	0.000
227	A	348	ASP	-1	-0.718	-0.818	25.457	-0.391	-0.391	0.000	0.000	0.000	0.000
228	A	349	GLN	0	0.003	-0.005	27.829	0.007	0.007	0.000	0.000	0.000	0.000
229	A	350	PRO	0	-0.040	-0.010	30.984	0.001	0.001	0.000	0.000	0.000	0.000
230	A	388	ASP	-1	-0.778	-0.894	27.683	-0.337	-0.337	0.000	0.000	0.000	0.000
231	A	389	ARG	1	0.893	0.933	28.861	0.177	0.177	0.000	0.000	0.000	0.000
232	A	390	TYR	0	-0.004	-0.001	29.641	0.016	0.016	0.000	0.000	0.000	0.000
233	A	391	LYS	1	0.796	0.920	25.637	0.324	0.324	0.000	0.000	0.000	0.000
234	A	392	SER	0	-0.025	-0.039	22.427	-0.022	-0.022	0.000	0.000	0.000	0.000
235	A	393	HIS	0	-0.028	-0.017	20.832	-0.067	-0.067	0.000	0.000	0.000	0.000
236	A	394	GLY	0	0.039	0.042	18.237	-0.077	-0.077	0.000	0.000	0.000	0.000
237	A	395	LYS	1	0.778	0.865	16.555	0.743	0.743	0.000	0.000	0.000	0.000
238	A	396	GLY	0	0.056	0.005	18.295	0.070	0.070	0.000	0.000	0.000	0.000
239	A	397	TYR	0	-0.040	-0.015	17.897	-0.071	-0.071	0.000	0.000	0.000	0.000
240	A	398	ASN	0	-0.017	-0.012	15.867	0.122	0.122	0.000	0.000	0.000	0.000
241	A	399	TRP	0	-0.012	-0.012	11.636	0.013	0.013	0.000	0.000	0.000	0.000
242	A	400	GLY	0	0.035	0.017	15.459	0.044	0.044	0.000	0.000	0.000	0.000
243	A	401	ASN	0	-0.015	0.012	12.823	-0.031	-0.031	0.000	0.000	0.000	0.000
244	A	402	TYR	0	0.015	-0.012	16.682	0.018	0.018	0.000	0.000	0.000	0.000
245	A	403	ASN	0	0.049	0.032	20.087	0.031	0.031	0.000	0.000	0.000	0.000
246	A	404	ARG	1	0.805	0.882	21.480	-0.207	-0.207	0.000	0.000	0.000	0.000
247	A	405	LYS	1	0.851	0.934	23.312	-0.266	-0.266	0.000	0.000	0.000	0.000
248	A	406	THR	0	-0.050	-0.037	24.254	-0.011	-0.011	0.000	0.000	0.000	0.000
249	A	407	HIS	0	0.021	0.024	26.089	-0.020	-0.020	0.000	0.000	0.000	0.000
250	A	408	LYS	1	0.868	0.933	22.975	-0.115	-0.115	0.000	0.000	0.000	0.000
251	A	410	GLU	-1	-0.746	-0.845	17.959	0.130	0.130	0.000	0.000	0.000	0.000
252	A	411	ILE	0	0.018	0.009	17.534	-0.033	-0.033	0.000	0.000	0.000	0.000
253	A	412	PHE	0	0.002	-0.002	11.313	0.056	0.056	0.000	0.000	0.000	0.000
254	A	413	ASN	0	0.008	-0.003	16.283	-0.014	-0.014	0.000	0.000	0.000	0.000
255	A	414	VAL	0	-0.001	0.010	11.813	-0.019	-0.019	0.000	0.000	0.000	0.000
256	A	415	LYS	1	0.874	0.923	7.926	2.605	2.605	0.000	0.000	0.000	0.000
257	A	416	PRO	0	-0.003	0.013	7.603	-0.152	-0.152	0.000	0.000	0.000	0.000
258	A	417	THR	0	0.006	-0.012	2.680	-0.639	0.136	0.419	-0.449	-0.746	0.001
259	A	419	LEU	0	0.000	0.007	4.455	-0.771	-0.712	-0.001	-0.028	-0.029	0.000
260	A	420	ILE	0	0.050	0.031	8.214	0.643	0.643	0.000	0.000	0.000	0.000
261	A	421	ASN	0	-0.073	-0.037	11.085	-0.346	-0.346	0.000	0.000	0.000	0.000
262	A	422	ASP	-1	-0.713	-0.856	13.873	0.428	0.428	0.000	0.000	0.000	0.000
263	A	423	LYS	1	0.914	0.944	17.119	-0.446	-0.446	0.000	0.000	0.000	0.000
264	A	424	SER	0	-0.116	-0.080	20.023	-0.075	-0.075	0.000	0.000	0.000	0.000
265	A	425	TYR	0	-0.090	-0.067	16.793	-0.029	-0.029	0.000	0.000	0.000	0.000
266	A	426	ILE	0	-0.050	-0.021	17.503	0.022	0.022	0.000	0.000	0.000	0.000
267	A	427	ALA	0	0.039	0.043	12.953	-0.034	-0.034	0.000	0.000	0.000	0.000
268	A	428	THR	0	-0.022	-0.034	15.050	-0.026	-0.026	0.000	0.000	0.000	0.000
269	A	429	THR	0	0.060	0.016	13.715	-0.056	-0.056	0.000	0.000	0.000	0.000
270	A	430	ALA	0	0.014	0.021	16.896	0.042	0.042	0.000	0.000	0.000	0.000
271	A	431	LEU	0	0.016	0.008	16.564	0.039	0.039	0.000	0.000	0.000	0.000
272	A	432	SER	0	-0.018	-0.007	17.308	0.023	0.023	0.000	0.000	0.000	0.000
273	A	433	HIS	0	0.048	0.011	19.829	0.024	0.024	0.000	0.000	0.000	0.000
274	A	434	PRO	0	-0.023	-0.001	22.256	0.008	0.008	0.000	0.000	0.000	0.000
275	A	435	ILE	0	-0.031	-0.026	24.545	0.023	0.023	0.000	0.000	0.000	0.000
276	A	436	GLU	-1	-0.819	-0.874	22.564	-0.124	-0.124	0.000	0.000	0.000	0.000
277	A	437	VAL	0	0.012	0.009	20.128	-0.016	-0.016	0.000	0.000	0.000	0.000
278	A	438	GLU	-1	-0.898	-0.954	15.340	-0.068	-0.068	0.000	0.000	0.000	0.000
279	A	439	ASN	0	-0.051	-0.033	17.657	0.072	0.072	0.000	0.000	0.000	0.000
280	A	440	ASN	0	0.003	0.005	16.989	0.040	0.040	0.000	0.000	0.000	0.000
281	A	441	PHE	0	0.019	0.011	10.527	-0.045	-0.045	0.000	0.000	0.000	0.000
282	A	442	PRO	0	0.011	0.020	9.597	0.190	0.190	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:108:ASN)