FMO DATABASE

FMODB ID: 49LYN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4173733.699979
FMO2-HF: Nuclear repulsion	4057577.937
FMO2-HF: Total energy	-116155.762979
FMO2-MP2: Total energy	-116489.958131

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.
-32.036	-20.502	14.763	-9.338	-16.957	-0.008

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 : 0.019 / q_NPA : -0.013

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	0.046	0.019	2.116	-13.051	-10.341	6.748	-3.860	-5.598	0.040
4	A	111	THR	0	-0.025	-0.006	2.378	-6.532	-4.770	1.186	-0.846	-2.102	-0.008
5	A	112	GLU	-1	-0.898	-0.954	4.374	-1.805	-1.603	0.001	-0.051	-0.152	0.000
6	A	113	TYR	0	-0.041	-0.026	7.324	0.023	0.023	0.000	0.000	0.000	0.000
7	A	114	MET	0	-0.036	-0.023	4.322	0.264	0.414	-0.001	-0.008	-0.141	0.000
8	A	115	ALA	0	0.034	0.037	6.939	-0.254	-0.254	0.000	0.000	0.000	0.000
9	A	116	LYS	1	0.907	0.961	9.256	0.443	0.443	0.000	0.000	0.000	0.000
10	A	117	TYR	0	0.013	-0.007	9.078	0.192	0.192	0.000	0.000	0.000	0.000
11	A	118	ASP	-1	-0.823	-0.909	9.233	-2.272	-2.272	0.000	0.000	0.000	0.000
12	A	119	ILE	0	0.016	-0.014	10.985	0.141	0.141	0.000	0.000	0.000	0.000
13	A	120	GLU	-1	-0.880	-0.931	14.038	-1.076	-1.076	0.000	0.000	0.000	0.000
14	A	121	GLU	-1	-0.924	-0.940	12.616	-1.200	-1.200	0.000	0.000	0.000	0.000
15	A	122	VAL	0	-0.047	-0.041	13.305	0.159	0.159	0.000	0.000	0.000	0.000
16	A	123	HIS	0	-0.076	-0.025	15.979	0.106	0.106	0.000	0.000	0.000	0.000
17	A	124	GLY	0	0.042	0.015	18.074	0.065	0.065	0.000	0.000	0.000	0.000
18	A	125	SER	0	-0.010	-0.016	19.597	0.038	0.038	0.000	0.000	0.000	0.000
19	A	126	GLY	0	-0.011	0.004	21.579	-0.036	-0.036	0.000	0.000	0.000	0.000
20	A	127	ILE	0	-0.034	-0.032	18.829	0.008	0.008	0.000	0.000	0.000	0.000
21	A	128	ARG	1	0.827	0.905	23.514	0.267	0.267	0.000	0.000	0.000	0.000
22	A	129	VAL	0	-0.023	-0.023	26.328	0.029	0.029	0.000	0.000	0.000	0.000
23	A	130	ASP	-1	-0.743	-0.838	26.148	-0.413	-0.413	0.000	0.000	0.000	0.000
24	A	131	LEU	0	-0.073	-0.061	27.525	0.032	0.032	0.000	0.000	0.000	0.000
25	A	132	GLY	0	0.066	0.020	26.364	0.003	0.003	0.000	0.000	0.000	0.000
26	A	133	GLU	-1	-0.811	-0.884	27.339	-0.408	-0.408	0.000	0.000	0.000	0.000
27	A	134	ASP	-1	-0.861	-0.932	29.851	-0.294	-0.294	0.000	0.000	0.000	0.000
28	A	135	ALA	0	-0.027	-0.009	33.518	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	136	GLU	-1	-0.906	-0.955	36.113	-0.196	-0.196	0.000	0.000	0.000	0.000
30	A	137	VAL	0	-0.030	-0.011	39.806	0.001	0.001	0.000	0.000	0.000	0.000
31	A	138	ALA	0	-0.005	-0.015	42.729	0.003	0.003	0.000	0.000	0.000	0.000
32	A	139	GLY	0	-0.006	0.006	44.768	0.006	0.006	0.000	0.000	0.000	0.000
33	A	140	THR	0	-0.039	-0.004	42.961	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	141	GLN	0	0.012	0.002	36.083	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	142	TYR	0	-0.048	-0.021	38.074	0.008	0.008	0.000	0.000	0.000	0.000
36	A	143	ARG	1	0.858	0.934	30.228	0.292	0.292	0.000	0.000	0.000	0.000
37	A	144	LEU	0	-0.057	-0.024	32.179	0.017	0.017	0.000	0.000	0.000	0.000
38	A	145	PRO	0	-0.051	-0.026	29.246	-0.019	-0.019	0.000	0.000	0.000	0.000
39	A	146	SER	0	-0.059	-0.030	26.577	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	147	GLY	0	0.045	0.021	23.218	-0.030	-0.030	0.000	0.000	0.000	0.000
41	A	148	LYS	1	0.912	0.968	18.344	0.820	0.820	0.000	0.000	0.000	0.000
42	A	149	CYS	0	0.005	0.029	15.235	-0.116	-0.116	0.000	0.000	0.000	0.000
43	A	150	PRO	0	-0.005	0.008	21.366	0.015	0.015	0.000	0.000	0.000	0.000
44	A	151	VAL	0	0.000	0.005	22.361	-0.015	-0.015	0.000	0.000	0.000	0.000
45	A	152	PHE	0	-0.020	-0.012	21.685	0.041	0.041	0.000	0.000	0.000	0.000
46	A	153	GLY	0	0.011	-0.005	25.182	0.001	0.001	0.000	0.000	0.000	0.000
47	A	154	LYS	1	0.765	0.896	27.243	0.277	0.277	0.000	0.000	0.000	0.000
48	A	155	GLY	0	0.024	-0.008	28.914	0.004	0.004	0.000	0.000	0.000	0.000
49	A	156	ILE	0	-0.044	-0.007	32.354	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	157	ILE	0	-0.071	-0.032	35.041	0.013	0.013	0.000	0.000	0.000	0.000
51	A	158	ILE	0	0.023	0.013	37.417	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	159	GLU	-1	-0.853	-0.932	40.774	-0.092	-0.092	0.000	0.000	0.000	0.000
53	A	160	ASN	0	-0.033	-0.024	41.146	0.002	0.002	0.000	0.000	0.000	0.000
54	A	161	SER	0	-0.036	0.006	41.564	0.004	0.004	0.000	0.000	0.000	0.000
55	A	162	LYS	1	0.958	0.970	37.587	0.065	0.065	0.000	0.000	0.000	0.000
56	A	163	THR	0	-0.017	-0.007	39.076	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	164	THR	0	-0.002	-0.035	41.527	0.004	0.004	0.000	0.000	0.000	0.000
58	A	165	PHE	0	0.068	0.034	34.205	0.000	0.000	0.000	0.000	0.000	0.000
59	A	166	LEU	0	0.021	0.021	36.261	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	167	LYS	1	0.916	0.970	40.185	0.081	0.081	0.000	0.000	0.000	0.000
61	A	168	PRO	0	0.032	0.005	43.397	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	169	VAL	0	0.018	0.027	44.067	0.003	0.003	0.000	0.000	0.000	0.000
63	A	170	ALA	0	0.017	0.010	45.733	0.004	0.004	0.000	0.000	0.000	0.000
64	A	171	THR	0	-0.034	-0.021	49.267	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	172	GLY	0	0.004	-0.008	51.744	0.004	0.004	0.000	0.000	0.000	0.000
66	A	173	ASN	0	-0.036	-0.013	54.254	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	174	GLN	0	0.028	0.009	51.803	0.002	0.002	0.000	0.000	0.000	0.000
68	A	175	ASP	-1	-0.788	-0.881	51.988	-0.086	-0.086	0.000	0.000	0.000	0.000
69	A	176	LEU	0	0.040	-0.006	45.454	0.001	0.001	0.000	0.000	0.000	0.000
70	A	177	LYS	1	0.729	0.860	47.035	0.078	0.078	0.000	0.000	0.000	0.000
71	A	178	ASP	-1	-0.915	-0.954	48.117	-0.072	-0.072	0.000	0.000	0.000	0.000
72	A	179	GLY	0	-0.007	0.017	47.306	0.004	0.004	0.000	0.000	0.000	0.000
73	A	180	GLY	0	-0.070	-0.034	43.218	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	181	PHE	0	-0.022	-0.042	37.146	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	182	ALA	0	0.009	0.019	40.337	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	183	PHE	0	0.001	-0.008	40.763	0.004	0.004	0.000	0.000	0.000	0.000
77	A	184	PRO	0	-0.020	0.016	43.320	0.005	0.005	0.000	0.000	0.000	0.000
78	A	185	PRO	0	-0.034	-0.031	46.919	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	186	THR	0	-0.005	0.005	46.487	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	187	GLU	-1	-0.928	-0.961	49.320	-0.071	-0.071	0.000	0.000	0.000	0.000
81	A	188	PRO	0	-0.018	-0.011	48.229	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	189	LEU	0	0.028	0.011	46.551	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	190	ILE	0	-0.002	-0.002	42.903	0.000	0.000	0.000	0.000	0.000	0.000
84	A	191	SER	0	0.042	0.043	41.249	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	192	PRO	0	0.001	0.002	41.202	0.004	0.004	0.000	0.000	0.000	0.000
86	A	193	MET	0	-0.038	-0.002	40.438	0.003	0.003	0.000	0.000	0.000	0.000
87	A	194	THR	0	0.026	0.007	39.494	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	195	LEU	0	0.027	0.024	34.709	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	196	ASN	0	-0.023	-0.029	37.954	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	197	GLY	0	0.035	0.030	40.893	0.001	0.001	0.000	0.000	0.000	0.000
91	A	198	MET	0	0.016	0.002	35.143	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	199	ARG	1	0.829	0.893	33.030	0.107	0.107	0.000	0.000	0.000	0.000
93	A	200	ASP	-1	-0.962	-0.975	39.812	-0.075	-0.075	0.000	0.000	0.000	0.000
94	A	201	PHE	0	-0.005	-0.005	41.954	0.000	0.000	0.000	0.000	0.000	0.000
95	A	202	TYR	0	-0.017	-0.057	38.910	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	203	LYS	1	0.948	0.983	40.987	0.070	0.070	0.000	0.000	0.000	0.000
97	A	204	ASN	0	-0.048	-0.040	42.932	0.005	0.005	0.000	0.000	0.000	0.000
98	A	205	ASN	0	0.030	0.028	38.385	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	206	GLU	-1	-0.911	-0.977	37.521	-0.129	-0.129	0.000	0.000	0.000	0.000
100	A	207	TYR	0	-0.012	0.003	33.991	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	208	VAL	0	-0.014	-0.006	33.663	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	209	LYS	1	0.947	0.980	35.086	0.098	0.098	0.000	0.000	0.000	0.000
103	A	210	ASN	0	-0.037	-0.022	33.824	0.015	0.015	0.000	0.000	0.000	0.000
104	A	211	LEU	0	0.013	0.038	29.664	0.000	0.000	0.000	0.000	0.000	0.000
105	A	212	ASP	-1	-0.682	-0.797	27.083	-0.192	-0.192	0.000	0.000	0.000	0.000
106	A	213	GLU	-1	-0.825	-0.927	29.865	-0.104	-0.104	0.000	0.000	0.000	0.000
107	A	214	LEU	0	0.001	0.011	25.637	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	215	THR	0	-0.008	-0.027	27.034	-0.018	-0.018	0.000	0.000	0.000	0.000
109	A	216	LEU	0	-0.030	-0.014	29.091	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	217	CYS	0	-0.028	0.009	32.122	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	218	SER	0	-0.021	-0.010	29.643	0.000	0.000	0.000	0.000	0.000	0.000
112	A	219	ARG	1	0.852	0.901	27.120	0.290	0.290	0.000	0.000	0.000	0.000
113	A	220	HIS	0	-0.017	0.022	33.661	0.000	0.000	0.000	0.000	0.000	0.000
114	A	221	ALA	0	0.004	-0.008	34.637	0.005	0.005	0.000	0.000	0.000	0.000
115	A	222	GLY	0	-0.029	-0.023	34.780	0.001	0.001	0.000	0.000	0.000	0.000
116	A	223	ASN	0	-0.054	-0.026	35.723	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	224	MET	0	-0.075	-0.026	38.820	0.009	0.009	0.000	0.000	0.000	0.000
118	A	225	ASN	0	0.067	0.029	40.771	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	226	PRO	0	-0.035	-0.004	41.066	0.010	0.010	0.000	0.000	0.000	0.000
120	A	227	ASP	-1	-0.800	-0.925	43.411	-0.155	-0.155	0.000	0.000	0.000	0.000
121	A	228	LYS	1	0.826	0.913	45.227	0.133	0.133	0.000	0.000	0.000	0.000
122	A	229	ASP	-1	-0.885	-0.924	43.994	-0.169	-0.169	0.000	0.000	0.000	0.000
123	A	230	GLU	-1	-0.933	-0.989	43.424	-0.161	-0.161	0.000	0.000	0.000	0.000
124	A	231	ASN	0	-0.060	-0.032	40.561	-0.018	-0.018	0.000	0.000	0.000	0.000
125	A	232	SER	0	-0.019	0.024	39.455	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	233	ASN	0	-0.014	-0.022	34.547	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	234	TYR	0	-0.038	-0.017	35.167	-0.016	-0.016	0.000	0.000	0.000	0.000
128	A	235	LYS	1	0.950	0.975	32.946	0.262	0.262	0.000	0.000	0.000	0.000
129	A	236	TYR	0	0.030	0.009	34.381	-0.011	-0.011	0.000	0.000	0.000	0.000
130	A	237	PRO	0	-0.031	0.011	32.003	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	238	ALA	0	0.025	-0.009	32.217	0.018	0.018	0.000	0.000	0.000	0.000
132	A	239	VAL	0	-0.011	-0.005	31.923	-0.014	-0.014	0.000	0.000	0.000	0.000
133	A	240	TYR	0	-0.029	-0.031	31.126	0.011	0.011	0.000	0.000	0.000	0.000
134	A	241	ASP	-1	-0.874	-0.960	32.329	-0.086	-0.086	0.000	0.000	0.000	0.000
135	A	242	ASP	-1	-0.838	-0.953	29.730	-0.091	-0.091	0.000	0.000	0.000	0.000
136	A	243	LYS	1	0.801	0.927	33.298	0.047	0.047	0.000	0.000	0.000	0.000
137	A	244	ASP	-1	-0.900	-0.969	36.359	-0.053	-0.053	0.000	0.000	0.000	0.000
138	A	245	LYS	1	0.900	0.974	34.701	0.065	0.065	0.000	0.000	0.000	0.000
139	A	246	LYS	1	0.882	0.947	36.851	0.071	0.071	0.000	0.000	0.000	0.000
140	A	248	HIS	0	0.019	-0.006	36.325	0.008	0.008	0.000	0.000	0.000	0.000
141	A	249	ILE	0	0.048	0.026	36.507	-0.012	-0.012	0.000	0.000	0.000	0.000
142	A	250	LEU	0	-0.051	-0.023	34.016	0.011	0.011	0.000	0.000	0.000	0.000
143	A	251	TYR	0	0.022	0.007	38.000	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	252	ILE	0	-0.021	-0.008	38.538	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	253	ALA	0	0.045	0.020	34.754	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	254	ALA	0	-0.005	0.009	34.311	-0.015	-0.015	0.000	0.000	0.000	0.000
147	A	255	GLN	0	0.041	-0.004	29.983	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	256	GLU	-1	-0.830	-0.913	32.823	-0.203	-0.203	0.000	0.000	0.000	0.000
149	A	257	ASN	0	-0.059	-0.015	35.202	-0.011	-0.011	0.000	0.000	0.000	0.000
150	A	258	ASN	0	0.046	0.011	36.736	0.013	0.013	0.000	0.000	0.000	0.000
151	A	259	GLY	0	0.020	0.018	38.827	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	260	PRO	0	-0.021	-0.002	40.485	0.006	0.006	0.000	0.000	0.000	0.000
153	A	273	MET	0	-0.040	-0.032	46.490	0.002	0.002	0.000	0.000	0.000	0.000
154	A	274	PHE	0	0.010	0.008	42.647	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	275	CYS	0	0.012	0.031	41.633	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	276	PHE	0	0.000	-0.011	36.860	0.006	0.006	0.000	0.000	0.000	0.000
157	A	277	ARG	1	0.989	1.002	33.950	0.122	0.122	0.000	0.000	0.000	0.000
158	A	278	PRO	0	0.042	0.032	29.923	0.013	0.013	0.000	0.000	0.000	0.000
159	A	279	ALA	0	-0.043	-0.031	30.180	0.003	0.003	0.000	0.000	0.000	0.000
160	A	280	LYS	1	0.893	0.973	22.915	0.216	0.216	0.000	0.000	0.000	0.000
161	A	281	ASP	-1	-0.815	-0.919	29.431	-0.071	-0.071	0.000	0.000	0.000	0.000
162	A	282	LYS	1	0.976	0.979	32.029	0.039	0.039	0.000	0.000	0.000	0.000
163	A	283	SER	0	-0.081	-0.040	33.477	0.001	0.001	0.000	0.000	0.000	0.000
164	A	284	PHE	0	0.006	0.012	31.820	0.000	0.000	0.000	0.000	0.000	0.000
165	A	285	GLN	0	0.006	0.000	29.902	-0.012	-0.012	0.000	0.000	0.000	0.000
166	A	286	ASN	0	-0.019	-0.010	29.555	0.004	0.004	0.000	0.000	0.000	0.000
167	A	287	TYR	0	-0.001	0.018	31.479	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	288	VAL	0	0.025	0.014	26.339	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	289	TYR	0	0.006	0.005	27.822	0.011	0.011	0.000	0.000	0.000	0.000
170	A	290	LEU	0	-0.005	-0.020	27.094	-0.026	-0.026	0.000	0.000	0.000	0.000
171	A	291	SER	0	0.017	0.006	26.258	0.020	0.020	0.000	0.000	0.000	0.000
172	A	292	LYS	1	0.875	0.926	28.942	0.338	0.338	0.000	0.000	0.000	0.000
173	A	293	ASN	0	-0.072	-0.043	25.331	0.030	0.030	0.000	0.000	0.000	0.000
174	A	294	VAL	0	-0.053	-0.001	24.506	-0.030	-0.030	0.000	0.000	0.000	0.000
175	A	295	VAL	0	0.024	0.006	20.401	0.026	0.026	0.000	0.000	0.000	0.000
176	A	296	ASP	-1	-0.911	-0.970	23.861	-0.304	-0.304	0.000	0.000	0.000	0.000
177	A	297	ASN	0	0.035	0.025	19.300	0.026	0.026	0.000	0.000	0.000	0.000
178	A	298	TRP	0	0.012	-0.028	20.105	-0.030	-0.030	0.000	0.000	0.000	0.000
179	A	299	GLU	-1	-0.952	-0.972	19.450	-0.160	-0.160	0.000	0.000	0.000	0.000
180	A	300	LYS	1	0.904	0.955	15.023	0.285	0.285	0.000	0.000	0.000	0.000
181	A	301	VAL	0	-0.037	-0.046	15.194	-0.027	-0.027	0.000	0.000	0.000	0.000
182	A	303	PRO	0	-0.036	-0.005	14.531	0.078	0.078	0.000	0.000	0.000	0.000
183	A	304	ARG	1	0.880	0.924	16.600	0.114	0.114	0.000	0.000	0.000	0.000
184	A	305	LYS	1	0.859	0.934	18.799	-0.011	-0.011	0.000	0.000	0.000	0.000
185	A	306	ASN	0	0.015	0.020	17.335	-0.057	-0.057	0.000	0.000	0.000	0.000
186	A	307	LEU	0	0.011	0.002	12.272	0.046	0.046	0.000	0.000	0.000	0.000
187	A	308	GLU	-1	-0.858	-0.941	16.266	0.249	0.249	0.000	0.000	0.000	0.000
188	A	309	ASN	0	-0.111	-0.072	17.250	0.044	0.044	0.000	0.000	0.000	0.000
189	A	310	ALA	0	0.043	0.028	12.572	0.145	0.145	0.000	0.000	0.000	0.000
190	A	311	LYS	1	0.854	0.945	12.631	-0.467	-0.467	0.000	0.000	0.000	0.000
191	A	312	PHE	0	-0.011	-0.019	9.251	0.194	0.194	0.000	0.000	0.000	0.000
192	A	313	GLY	0	0.080	0.026	7.928	0.108	0.108	0.000	0.000	0.000	0.000
193	A	314	LEU	0	-0.039	-0.030	5.791	-0.777	-0.777	0.000	0.000	0.000	0.000
194	A	315	TRP	0	0.006	-0.018	2.664	-1.095	3.395	3.516	-2.111	-5.894	-0.007
195	A	316	VAL	0	0.001	-0.006	4.592	-1.677	-1.598	-0.001	-0.015	-0.063	0.000
196	A	317	ASP	-1	-0.932	-0.960	7.476	1.224	1.224	0.000	0.000	0.000	0.000
197	A	318	GLY	0	-0.057	-0.031	5.293	0.084	0.084	0.000	0.000	0.000	0.000
198	A	319	ASN	0	0.010	0.006	6.281	0.402	0.402	0.000	0.000	0.000	0.000
199	A	320	CYS	0	-0.100	-0.017	2.095	-9.415	-7.811	2.964	-2.136	-2.432	-0.033
200	A	321	GLU	-1	-0.866	-0.930	7.565	0.747	0.747	0.000	0.000	0.000	0.000
201	A	322	ASP	-1	-0.848	-0.929	9.455	0.193	0.193	0.000	0.000	0.000	0.000
202	A	323	ILE	0	-0.060	-0.028	9.789	-0.151	-0.151	0.000	0.000	0.000	0.000
203	A	324	PRO	0	-0.018	-0.009	12.011	0.076	0.076	0.000	0.000	0.000	0.000
204	A	325	HIS	0	-0.005	-0.003	15.038	0.078	0.078	0.000	0.000	0.000	0.000
205	A	326	VAL	0	-0.019	-0.003	15.882	-0.076	-0.076	0.000	0.000	0.000	0.000
206	A	327	ASN	0	-0.046	-0.021	18.434	0.050	0.050	0.000	0.000	0.000	0.000
207	A	328	GLU	-1	-0.855	-0.920	21.717	0.001	0.001	0.000	0.000	0.000	0.000
208	A	329	PHE	0	0.010	0.017	23.463	0.000	0.000	0.000	0.000	0.000	0.000
209	A	330	SER	0	-0.007	-0.004	25.154	0.009	0.009	0.000	0.000	0.000	0.000
210	A	331	ALA	0	-0.006	-0.015	25.555	-0.016	-0.016	0.000	0.000	0.000	0.000
211	A	332	ASN	0	0.002	-0.004	27.665	0.022	0.022	0.000	0.000	0.000	0.000
212	A	333	ASP	-1	-0.838	-0.922	27.485	0.008	0.008	0.000	0.000	0.000	0.000
213	A	334	LEU	0	0.042	0.014	20.878	-0.014	-0.014	0.000	0.000	0.000	0.000
214	A	335	PHE	0	-0.012	0.004	24.334	-0.027	-0.027	0.000	0.000	0.000	0.000
215	A	336	GLU	-1	-0.936	-0.978	26.500	-0.088	-0.088	0.000	0.000	0.000	0.000
216	A	337	CYS	0	-0.037	-0.001	21.413	-0.011	-0.011	0.000	0.000	0.000	0.000
217	A	338	ASN	0	0.036	0.019	20.892	-0.031	-0.031	0.000	0.000	0.000	0.000
218	A	339	LYS	1	0.822	0.905	23.067	0.063	0.063	0.000	0.000	0.000	0.000
219	A	340	LEU	0	0.001	0.005	24.584	-0.020	-0.020	0.000	0.000	0.000	0.000
220	A	341	VAL	0	0.027	0.005	18.664	-0.022	-0.022	0.000	0.000	0.000	0.000
221	A	342	PHE	0	-0.012	-0.008	21.901	-0.037	-0.037	0.000	0.000	0.000	0.000
222	A	343	GLU	-1	-0.954	-0.977	23.823	-0.201	-0.201	0.000	0.000	0.000	0.000
223	A	344	LEU	0	-0.035	-0.011	22.705	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	345	SER	0	-0.058	-0.029	20.917	-0.039	-0.039	0.000	0.000	0.000	0.000
225	A	346	ALA	0	-0.011	0.008	20.259	0.023	0.023	0.000	0.000	0.000	0.000
226	A	347	SER	0	0.006	-0.004	22.177	0.037	0.037	0.000	0.000	0.000	0.000
227	A	348	ASP	-1	-0.702	-0.825	25.635	-0.449	-0.449	0.000	0.000	0.000	0.000
228	A	349	GLN	0	-0.011	-0.018	28.039	0.008	0.008	0.000	0.000	0.000	0.000
229	A	350	PRO	0	-0.037	-0.011	30.944	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	388	ASP	-1	-0.847	-0.938	29.382	-0.382	-0.382	0.000	0.000	0.000	0.000
231	A	389	ARG	1	0.884	0.933	28.518	0.235	0.235	0.000	0.000	0.000	0.000
232	A	390	TYR	0	-0.002	-0.009	28.962	0.000	0.000	0.000	0.000	0.000	0.000
233	A	391	LYS	1	0.796	0.913	25.921	0.367	0.367	0.000	0.000	0.000	0.000
234	A	392	SER	0	-0.003	-0.003	22.429	-0.038	-0.038	0.000	0.000	0.000	0.000
235	A	393	HIS	0	0.006	0.001	20.676	-0.072	-0.072	0.000	0.000	0.000	0.000
236	A	394	GLY	0	0.050	0.036	18.811	-0.083	-0.083	0.000	0.000	0.000	0.000
237	A	395	LYS	1	0.853	0.921	17.093	0.875	0.875	0.000	0.000	0.000	0.000
238	A	396	GLY	0	0.039	-0.007	17.799	0.088	0.088	0.000	0.000	0.000	0.000
239	A	397	TYR	0	-0.030	-0.009	17.422	-0.087	-0.087	0.000	0.000	0.000	0.000
240	A	398	ASN	0	0.004	0.005	15.842	0.145	0.145	0.000	0.000	0.000	0.000
241	A	399	TRP	0	-0.034	-0.017	11.893	0.024	0.024	0.000	0.000	0.000	0.000
242	A	400	GLY	0	0.037	0.015	15.609	0.015	0.015	0.000	0.000	0.000	0.000
243	A	401	ASN	0	-0.014	0.015	12.750	0.038	0.038	0.000	0.000	0.000	0.000
244	A	402	TYR	0	0.015	-0.014	16.591	0.004	0.004	0.000	0.000	0.000	0.000
245	A	403	ASN	0	0.052	0.031	19.978	0.055	0.055	0.000	0.000	0.000	0.000
246	A	404	ARG	1	0.861	0.911	20.428	-0.293	-0.293	0.000	0.000	0.000	0.000
247	A	405	LYS	1	0.851	0.931	23.933	-0.287	-0.287	0.000	0.000	0.000	0.000
248	A	406	THR	0	-0.014	-0.019	23.897	-0.015	-0.015	0.000	0.000	0.000	0.000
249	A	407	HIS	0	-0.009	0.016	25.787	-0.026	-0.026	0.000	0.000	0.000	0.000
250	A	408	LYS	1	0.883	0.938	23.188	-0.065	-0.065	0.000	0.000	0.000	0.000
251	A	410	GLU	-1	-0.829	-0.890	17.925	0.052	0.052	0.000	0.000	0.000	0.000
252	A	411	ILE	0	0.010	-0.006	17.560	-0.033	-0.033	0.000	0.000	0.000	0.000
253	A	412	PHE	0	0.005	-0.008	11.294	0.035	0.035	0.000	0.000	0.000	0.000
254	A	413	ASN	0	-0.009	-0.019	16.118	-0.038	-0.038	0.000	0.000	0.000	0.000
255	A	414	VAL	0	0.018	0.030	11.257	-0.050	-0.050	0.000	0.000	0.000	0.000
256	A	415	LYS	1	0.930	0.969	6.753	3.858	3.858	0.000	0.000	0.000	0.000
257	A	416	PRO	0	0.006	0.017	7.626	-0.317	-0.317	0.000	0.000	0.000	0.000
258	A	417	THR	0	-0.001	-0.015	2.569	-0.539	-0.036	0.351	-0.294	-0.560	0.000
259	A	419	LEU	0	-0.001	0.012	4.593	-0.940	-0.906	-0.001	-0.017	-0.015	0.000
260	A	420	ILE	0	0.050	0.022	8.304	0.733	0.733	0.000	0.000	0.000	0.000
261	A	421	ASN	0	-0.027	-0.012	11.040	-0.355	-0.355	0.000	0.000	0.000	0.000
262	A	422	ASP	-1	-0.809	-0.923	13.845	0.476	0.476	0.000	0.000	0.000	0.000
263	A	423	LYS	1	0.985	0.973	16.933	-0.586	-0.586	0.000	0.000	0.000	0.000
264	A	424	SER	0	-0.090	-0.039	20.035	-0.068	-0.068	0.000	0.000	0.000	0.000
265	A	425	TYR	0	-0.083	-0.055	16.694	-0.037	-0.037	0.000	0.000	0.000	0.000
266	A	426	ILE	0	-0.026	-0.005	17.758	0.047	0.047	0.000	0.000	0.000	0.000
267	A	427	ALA	0	0.031	0.036	13.267	-0.053	-0.053	0.000	0.000	0.000	0.000
268	A	428	THR	0	-0.014	-0.024	15.332	-0.014	-0.014	0.000	0.000	0.000	0.000
269	A	429	THR	0	0.061	0.032	14.258	-0.046	-0.046	0.000	0.000	0.000	0.000
270	A	430	ALA	0	0.024	0.012	17.115	0.052	0.052	0.000	0.000	0.000	0.000
271	A	431	LEU	0	0.003	-0.003	17.175	0.037	0.037	0.000	0.000	0.000	0.000
272	A	432	SER	0	-0.042	-0.028	17.687	0.035	0.035	0.000	0.000	0.000	0.000
273	A	433	HIS	0	0.080	0.029	20.134	0.013	0.013	0.000	0.000	0.000	0.000
274	A	434	PRO	0	-0.029	-0.004	22.622	0.013	0.013	0.000	0.000	0.000	0.000
275	A	435	ILE	0	-0.053	-0.036	24.899	0.019	0.019	0.000	0.000	0.000	0.000
276	A	436	GLU	-1	-0.805	-0.873	23.445	-0.018	-0.018	0.000	0.000	0.000	0.000
277	A	437	VAL	0	0.027	0.016	20.924	-0.018	-0.018	0.000	0.000	0.000	0.000
278	A	438	GLU	-1	-0.940	-0.964	16.652	0.170	0.170	0.000	0.000	0.000	0.000
279	A	439	ASN	0	-0.023	-0.014	18.621	0.078	0.078	0.000	0.000	0.000	0.000
280	A	440	ASN	0	0.007	0.003	17.344	0.042	0.042	0.000	0.000	0.000	0.000
281	A	441	PHE	0	0.006	0.009	10.287	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	442	PRO	0	-0.010	0.006	9.934	0.137	0.137	0.000	0.000	0.000	0.000

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