FMO DATABASE

FMODB ID: 16NQZ

Calculation Name: 3FI9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3FI9

Chain ID: A

ChEMBL ID:

UniProt ID: B2RM04

Base Structure: X-ray

Registration Date: 2023-09-27

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	321
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4625346.888965
FMO2-HF: Nuclear repulsion	4501829.70094
FMO2-HF: Total energy	-123517.188025
FMO2-MP2: Total energy	-123871.78262

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:0:SER)

Summations of interaction energy for fragment #1(A:0:SER)

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.
-1.829	2.141	1.59	-2.288	-3.273	0.001

Interaction energy analysis for fragmet #1(A:0:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / 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	2	SER	0	0.019	0.000	3.018	-3.134	-0.053	0.206	-1.682	-1.605	0.001
4	A	3	TYR	0	-0.039	-0.029	5.728	0.373	0.373	0.000	0.000	0.000	0.000
5	A	4	LEU	0	-0.069	-0.015	7.374	-0.145	-0.145	0.000	0.000	0.000	0.000
6	A	5	THR	0	-0.028	-0.018	10.268	0.004	0.004	0.000	0.000	0.000	0.000
7	A	6	GLU	-1	-0.849	-0.935	11.687	-0.399	-0.399	0.000	0.000	0.000	0.000
8	A	7	GLU	-1	-0.903	-0.953	14.172	-0.090	-0.090	0.000	0.000	0.000	0.000
9	A	8	LYS	1	0.897	0.978	15.719	-0.089	-0.089	0.000	0.000	0.000	0.000
10	A	9	LEU	0	-0.016	0.001	14.359	-0.024	-0.024	0.000	0.000	0.000	0.000
11	A	10	THR	0	0.009	-0.010	17.521	0.051	0.051	0.000	0.000	0.000	0.000
12	A	11	ILE	0	-0.053	-0.019	17.443	-0.017	-0.017	0.000	0.000	0.000	0.000
13	A	12	VAL	0	0.030	0.005	20.827	0.002	0.002	0.000	0.000	0.000	0.000
14	A	13	GLY	0	0.020	0.001	24.537	0.000	0.000	0.000	0.000	0.000	0.000
15	A	14	ALA	0	-0.045	-0.027	21.193	0.017	0.017	0.000	0.000	0.000	0.000
16	A	15	ALA	0	0.028	0.017	22.565	0.037	0.037	0.000	0.000	0.000	0.000
17	A	16	GLY	0	0.019	0.024	25.166	0.004	0.004	0.000	0.000	0.000	0.000
18	A	17	MET	0	-0.010	-0.016	23.742	0.028	0.028	0.000	0.000	0.000	0.000
19	A	18	ILE	0	-0.010	-0.013	22.635	0.034	0.034	0.000	0.000	0.000	0.000
20	A	19	GLY	0	0.066	0.037	21.093	0.030	0.030	0.000	0.000	0.000	0.000
21	A	20	SER	0	0.059	0.026	19.704	0.046	0.046	0.000	0.000	0.000	0.000
22	A	21	ASN	0	-0.011	0.006	17.944	0.071	0.071	0.000	0.000	0.000	0.000
23	A	22	MET	0	-0.019	0.002	16.531	0.063	0.063	0.000	0.000	0.000	0.000
24	A	23	ALA	0	0.024	0.034	15.364	0.037	0.037	0.000	0.000	0.000	0.000
25	A	24	GLN	0	0.052	0.020	13.087	-0.016	-0.016	0.000	0.000	0.000	0.000
26	A	25	THR	0	-0.048	-0.031	11.796	0.219	0.219	0.000	0.000	0.000	0.000
27	A	26	ALA	0	-0.011	-0.017	11.156	0.073	0.073	0.000	0.000	0.000	0.000
28	A	27	ALA	0	0.014	0.015	9.576	-0.045	-0.045	0.000	0.000	0.000	0.000
29	A	28	MET	0	-0.025	-0.015	7.449	0.276	0.276	0.000	0.000	0.000	0.000
30	A	29	MET	0	-0.112	-0.050	6.326	0.400	0.400	0.000	0.000	0.000	0.000
31	A	30	ARG	1	0.856	0.945	2.541	-2.505	-1.616	1.384	-0.606	-1.668	0.000
32	A	31	LEU	0	0.015	0.005	6.681	-0.499	-0.499	0.000	0.000	0.000	0.000
33	A	32	THR	0	0.029	-0.020	10.152	-0.187	-0.187	0.000	0.000	0.000	0.000
34	A	33	PRO	0	0.034	0.039	10.235	0.212	0.212	0.000	0.000	0.000	0.000
35	A	34	ASN	0	-0.004	-0.006	11.154	0.139	0.139	0.000	0.000	0.000	0.000
36	A	35	LEU	0	-0.007	0.008	12.972	-0.041	-0.041	0.000	0.000	0.000	0.000
37	A	36	CYS	0	-0.036	-0.011	15.321	0.017	0.017	0.000	0.000	0.000	0.000
38	A	37	LEU	0	-0.003	-0.009	17.334	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	38	TYR	0	0.074	0.024	20.840	-0.016	-0.016	0.000	0.000	0.000	0.000
40	A	39	ASP	-1	-0.808	-0.927	24.548	0.238	0.238	0.000	0.000	0.000	0.000
41	A	40	PRO	0	0.022	0.039	27.319	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	41	PHE	0	-0.032	-0.018	29.714	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	42	ALA	0	0.064	0.022	28.876	0.019	0.019	0.000	0.000	0.000	0.000
44	A	43	VAL	0	0.027	0.015	28.313	0.016	0.016	0.000	0.000	0.000	0.000
45	A	44	GLY	0	-0.005	0.000	27.970	0.020	0.020	0.000	0.000	0.000	0.000
46	A	45	LEU	0	-0.042	-0.026	23.001	0.032	0.032	0.000	0.000	0.000	0.000
47	A	46	GLU	-1	-0.941	-0.964	23.497	0.315	0.315	0.000	0.000	0.000	0.000
48	A	47	GLY	0	0.002	0.006	23.442	0.031	0.031	0.000	0.000	0.000	0.000
49	A	48	VAL	0	-0.033	-0.015	19.796	0.048	0.048	0.000	0.000	0.000	0.000
50	A	49	ALA	0	-0.002	-0.009	19.089	0.071	0.071	0.000	0.000	0.000	0.000
51	A	50	GLU	-1	-0.869	-0.927	18.465	0.509	0.509	0.000	0.000	0.000	0.000
52	A	51	GLU	-1	-0.950	-0.979	18.457	0.698	0.698	0.000	0.000	0.000	0.000
53	A	52	ILE	0	-0.058	-0.032	13.611	0.125	0.125	0.000	0.000	0.000	0.000
54	A	53	ARG	1	0.874	0.932	13.828	-0.291	-0.291	0.000	0.000	0.000	0.000
55	A	54	HIS	0	-0.041	-0.016	14.542	0.041	0.041	0.000	0.000	0.000	0.000
56	A	55	CYS	0	-0.070	-0.020	11.245	0.013	0.013	0.000	0.000	0.000	0.000
57	A	56	GLY	0	-0.018	0.008	10.788	0.240	0.240	0.000	0.000	0.000	0.000
58	A	57	PHE	0	-0.009	-0.018	7.217	0.444	0.444	0.000	0.000	0.000	0.000
59	A	58	GLU	-1	-0.891	-0.946	5.150	1.733	1.733	0.000	0.000	0.000	0.000
60	A	59	GLY	0	0.013	-0.002	6.783	-0.114	-0.114	0.000	0.000	0.000	0.000
61	A	60	LEU	0	-0.067	-0.011	9.030	-0.224	-0.224	0.000	0.000	0.000	0.000
62	A	61	ASN	0	-0.013	-0.012	10.730	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	62	LEU	0	-0.040	-0.014	14.336	-0.051	-0.051	0.000	0.000	0.000	0.000
64	A	63	THR	0	0.004	0.003	15.963	-0.051	-0.051	0.000	0.000	0.000	0.000
65	A	64	PHE	0	0.000	-0.019	19.643	0.027	0.027	0.000	0.000	0.000	0.000
66	A	65	THR	0	0.012	-0.004	22.321	-0.019	-0.019	0.000	0.000	0.000	0.000
67	A	66	SER	0	0.018	-0.023	25.858	0.010	0.010	0.000	0.000	0.000	0.000
68	A	67	ASP	-1	-0.863	-0.922	28.652	0.088	0.088	0.000	0.000	0.000	0.000
69	A	68	ILE	0	-0.007	-0.016	28.038	0.005	0.005	0.000	0.000	0.000	0.000
70	A	69	LYS	1	0.991	1.010	28.663	-0.048	-0.048	0.000	0.000	0.000	0.000
71	A	70	GLU	-1	-0.895	-0.909	26.687	0.122	0.122	0.000	0.000	0.000	0.000
72	A	71	ALA	0	-0.020	-0.018	24.217	0.001	0.001	0.000	0.000	0.000	0.000
73	A	72	LEU	0	-0.018	-0.032	23.809	0.001	0.001	0.000	0.000	0.000	0.000
74	A	73	THR	0	-0.006	-0.019	25.749	-0.020	-0.020	0.000	0.000	0.000	0.000
75	A	74	ASP	-1	-0.902	-0.953	22.486	0.016	0.016	0.000	0.000	0.000	0.000
76	A	75	ALA	0	-0.087	-0.035	21.539	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	76	LYS	1	0.910	0.963	19.847	0.046	0.046	0.000	0.000	0.000	0.000
78	A	77	TYR	0	0.029	0.015	18.031	-0.020	-0.020	0.000	0.000	0.000	0.000
79	A	78	ILE	0	0.052	0.025	20.491	0.028	0.028	0.000	0.000	0.000	0.000
80	A	79	VAL	0	-0.021	-0.008	19.187	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	80	SER	0	0.053	0.033	22.122	0.028	0.028	0.000	0.000	0.000	0.000
82	A	81	SER	0	-0.051	-0.038	24.275	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	82	GLY	0	-0.003	-0.008	26.331	0.007	0.007	0.000	0.000	0.000	0.000
84	A	83	GLY	0	0.004	0.011	28.879	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	91	THR	0	0.010	-0.015	45.770	0.001	0.001	0.000	0.000	0.000	0.000
86	A	92	ARG	1	0.833	0.883	43.843	-0.055	-0.055	0.000	0.000	0.000	0.000
87	A	93	GLH	0	-0.016	-0.041	43.920	0.002	0.002	0.000	0.000	0.000	0.000
88	A	94	ASP	-1	-0.816	-0.900	44.819	0.068	0.068	0.000	0.000	0.000	0.000
89	A	95	LEU	0	0.004	0.000	38.721	0.003	0.003	0.000	0.000	0.000	0.000
90	A	96	LEU	0	-0.042	0.008	39.708	0.004	0.004	0.000	0.000	0.000	0.000
91	A	97	LYS	1	0.938	0.961	40.402	-0.057	-0.057	0.000	0.000	0.000	0.000
92	A	98	GLY	0	0.006	0.007	40.243	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	99	ASN	0	-0.015	-0.035	35.272	0.008	0.008	0.000	0.000	0.000	0.000
94	A	100	ALA	0	-0.004	0.000	36.188	0.000	0.000	0.000	0.000	0.000	0.000
95	A	101	GLU	-1	-0.800	-0.910	37.929	0.054	0.054	0.000	0.000	0.000	0.000
96	A	102	ILE	0	-0.051	-0.015	32.983	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	103	ALA	0	-0.045	-0.011	33.286	0.001	0.001	0.000	0.000	0.000	0.000
98	A	104	ALA	0	0.023	0.002	34.251	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	105	GLN	0	-0.091	-0.046	34.930	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	106	LEU	0	0.039	0.026	28.070	0.001	0.001	0.000	0.000	0.000	0.000
101	A	107	GLY	0	0.032	0.005	31.631	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	108	LYS	1	0.949	0.965	33.356	-0.054	-0.054	0.000	0.000	0.000	0.000
103	A	109	ASP	-1	-0.835	-0.912	31.323	0.070	0.070	0.000	0.000	0.000	0.000
104	A	110	ILE	0	-0.002	-0.016	27.957	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	111	LYS	1	0.904	0.963	30.509	-0.018	-0.018	0.000	0.000	0.000	0.000
106	A	112	SER	0	-0.072	-0.036	33.564	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	113	TYR	0	-0.029	-0.031	29.664	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	114	CYS	0	-0.042	0.016	26.456	0.004	0.004	0.000	0.000	0.000	0.000
109	A	115	PRO	0	0.041	0.037	28.308	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	116	ASP	-1	-0.926	-0.968	26.979	-0.045	-0.045	0.000	0.000	0.000	0.000
111	A	117	CYS	0	-0.071	-0.030	24.649	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	118	LYS	1	0.825	0.905	20.694	0.156	0.156	0.000	0.000	0.000	0.000
113	A	119	HIS	0	-0.034	-0.034	21.818	-0.018	-0.018	0.000	0.000	0.000	0.000
114	A	120	VAL	0	0.048	0.024	23.023	0.018	0.018	0.000	0.000	0.000	0.000
115	A	121	ILE	0	-0.047	-0.021	20.787	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	122	ILE	0	0.011	0.018	24.722	0.022	0.022	0.000	0.000	0.000	0.000
117	A	123	ILE	0	-0.012	-0.032	23.966	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	124	PHE	0	-0.032	0.000	27.404	0.005	0.005	0.000	0.000	0.000	0.000
119	A	125	ASN	0	0.002	0.025	30.372	-0.019	-0.019	0.000	0.000	0.000	0.000
120	A	126	PRO	0	-0.002	-0.010	33.628	0.004	0.004	0.000	0.000	0.000	0.000
121	A	127	ALA	0	0.100	0.016	31.008	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	128	ASP	-1	-0.864	-0.924	33.030	0.055	0.055	0.000	0.000	0.000	0.000
123	A	129	ILE	0	0.010	0.013	35.597	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	130	THR	0	-0.033	-0.032	32.496	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	131	GLY	0	0.058	0.010	31.548	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	132	LEU	0	-0.024	-0.009	32.398	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	133	VAL	0	0.003	0.006	35.589	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	134	THR	0	0.005	-0.004	30.098	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	135	LEU	0	-0.026	-0.011	31.968	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	136	ILE	0	0.000	0.003	33.512	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	137	TYR	0	-0.106	-0.112	36.143	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	138	SER	0	-0.060	-0.013	31.426	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	139	GLY	0	-0.068	-0.034	33.318	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	140	LEU	0	-0.022	0.009	28.158	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	141	LYS	1	0.928	0.933	29.471	0.063	0.063	0.000	0.000	0.000	0.000
136	A	142	PRO	0	0.044	0.004	31.273	0.003	0.003	0.000	0.000	0.000	0.000
137	A	143	SER	0	-0.021	0.001	28.728	0.008	0.008	0.000	0.000	0.000	0.000
138	A	144	GLN	0	0.047	0.042	26.682	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	145	VAL	0	0.041	0.033	26.620	0.010	0.010	0.000	0.000	0.000	0.000
140	A	146	THR	0	-0.008	0.011	25.001	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	147	THR	0	-0.011	0.003	27.148	0.010	0.010	0.000	0.000	0.000	0.000
142	A	148	LEU	0	0.008	0.006	23.792	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	149	ALA	0	0.004	0.003	26.375	0.000	0.000	0.000	0.000	0.000	0.000
144	A	150	GLY	0	0.079	0.043	25.978	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	151	LEU	0	-0.062	-0.049	24.489	0.004	0.004	0.000	0.000	0.000	0.000
146	A	152	ASP	-1	-0.784	-0.891	27.714	0.097	0.097	0.000	0.000	0.000	0.000
147	A	153	SER	0	0.027	0.010	28.128	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	154	THR	0	-0.005	0.003	23.846	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	155	ARG	1	0.958	0.976	26.948	-0.152	-0.152	0.000	0.000	0.000	0.000
150	A	156	LEU	0	0.045	0.021	29.760	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	157	GLN	0	-0.028	-0.015	24.838	0.015	0.015	0.000	0.000	0.000	0.000
152	A	158	SER	0	-0.028	-0.014	27.727	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	159	GLU	-1	-0.851	-0.933	29.290	0.122	0.122	0.000	0.000	0.000	0.000
154	A	160	LEU	0	0.022	0.010	32.561	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	161	ALA	0	-0.017	0.002	29.573	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	162	LYS	1	0.858	0.920	31.121	-0.138	-0.138	0.000	0.000	0.000	0.000
157	A	163	HIS	0	-0.081	-0.039	33.231	0.003	0.003	0.000	0.000	0.000	0.000
158	A	164	PHE	0	-0.011	-0.017	34.577	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	165	GLY	0	0.016	0.037	33.918	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	166	ILE	0	-0.037	-0.013	30.686	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	167	LYS	1	0.990	0.979	23.262	-0.070	-0.070	0.000	0.000	0.000	0.000
162	A	168	GLN	0	0.043	-0.007	24.973	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	169	SER	0	-0.025	-0.020	22.308	0.000	0.000	0.000	0.000	0.000	0.000
164	A	170	LEU	0	-0.054	-0.022	24.768	-0.016	-0.016	0.000	0.000	0.000	0.000
165	A	171	VAL	0	0.008	0.030	28.022	-0.011	-0.011	0.000	0.000	0.000	0.000
166	A	172	THR	0	-0.046	-0.021	26.806	0.002	0.002	0.000	0.000	0.000	0.000
167	A	173	ASN	0	0.038	0.005	27.685	0.000	0.000	0.000	0.000	0.000	0.000
168	A	174	THR	0	0.032	0.043	29.034	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	175	ARG	1	0.862	0.924	26.512	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	176	THR	0	-0.043	-0.023	32.016	0.001	0.001	0.000	0.000	0.000	0.000
171	A	177	TYR	0	-0.032	-0.048	31.724	0.000	0.000	0.000	0.000	0.000	0.000
172	A	178	GLY	0	0.028	0.003	35.154	0.004	0.004	0.000	0.000	0.000	0.000
173	A	179	GLY	0	0.042	0.034	35.698	0.002	0.002	0.000	0.000	0.000	0.000
174	A	180	HIS	0	0.004	-0.007	33.754	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	181	GLY	0	0.014	0.007	35.286	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	182	GLU	-1	-0.936	-0.995	37.024	0.078	0.078	0.000	0.000	0.000	0.000
177	A	183	GLN	0	0.003	0.005	39.369	-0.009	-0.009	0.000	0.000	0.000	0.000
178	A	184	MET	0	-0.052	0.024	36.019	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	185	ALA	0	0.039	0.020	37.616	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	186	VAL	0	-0.057	-0.040	36.321	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	187	PHE	0	0.015	0.010	35.976	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	188	ALA	0	0.025	0.000	36.383	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	189	SER	0	-0.073	-0.064	37.465	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	190	THR	0	-0.047	-0.034	32.812	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	191	ALA	0	-0.005	0.003	32.806	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	192	LYS	1	0.939	0.979	32.375	0.022	0.022	0.000	0.000	0.000	0.000
187	A	193	VAL	0	0.009	-0.004	32.195	0.007	0.007	0.000	0.000	0.000	0.000
188	A	194	ASN	0	-0.011	-0.020	31.365	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	195	GLY	0	-0.018	-0.008	32.443	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	196	THR	0	0.003	0.004	33.930	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	197	PRO	0	-0.004	0.009	36.504	0.006	0.006	0.000	0.000	0.000	0.000
192	A	198	LEU	0	0.042	0.016	35.732	0.003	0.003	0.000	0.000	0.000	0.000
193	A	199	THR	0	-0.028	-0.022	38.061	0.002	0.002	0.000	0.000	0.000	0.000
194	A	200	ASP	-1	-0.894	-0.934	41.013	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	201	LEU	0	-0.074	-0.035	38.167	0.002	0.002	0.000	0.000	0.000	0.000
196	A	202	ILE	0	-0.023	0.014	39.899	0.003	0.003	0.000	0.000	0.000	0.000
197	A	203	GLY	0	-0.002	0.009	43.270	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	204	THR	0	-0.056	-0.053	44.372	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	205	ASP	-1	-0.899	-0.972	46.341	0.031	0.031	0.000	0.000	0.000	0.000
200	A	206	LYS	1	0.941	0.974	41.647	-0.020	-0.020	0.000	0.000	0.000	0.000
201	A	207	LEU	0	-0.027	0.007	39.224	0.006	0.006	0.000	0.000	0.000	0.000
202	A	208	THR	0	0.054	0.045	42.999	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	209	ASN	0	0.057	0.001	45.058	0.002	0.002	0.000	0.000	0.000	0.000
204	A	210	GLU	-1	-0.907	-0.950	46.063	0.055	0.055	0.000	0.000	0.000	0.000
205	A	211	GLN	0	0.066	0.041	42.555	0.002	0.002	0.000	0.000	0.000	0.000
206	A	212	TRP	0	0.061	0.026	37.395	0.006	0.006	0.000	0.000	0.000	0.000
207	A	213	ALA	0	-0.033	-0.016	41.419	0.003	0.003	0.000	0.000	0.000	0.000
208	A	214	GLU	-1	-0.876	-0.942	42.593	0.071	0.071	0.000	0.000	0.000	0.000
209	A	215	LEU	0	-0.074	-0.037	35.717	0.007	0.007	0.000	0.000	0.000	0.000
210	A	216	LYS	1	0.941	0.955	37.699	-0.044	-0.044	0.000	0.000	0.000	0.000
211	A	217	GLN	0	0.048	0.034	38.412	0.001	0.001	0.000	0.000	0.000	0.000
212	A	218	ARG	1	0.863	0.923	36.372	-0.086	-0.086	0.000	0.000	0.000	0.000
213	A	219	VAL	0	-0.033	-0.004	33.182	0.011	0.011	0.000	0.000	0.000	0.000
214	A	220	VAL	0	-0.008	0.022	34.932	0.008	0.008	0.000	0.000	0.000	0.000
215	A	221	LYS	1	0.895	0.955	37.145	-0.085	-0.085	0.000	0.000	0.000	0.000
216	A	222	GLY	0	0.050	0.023	33.262	0.008	0.008	0.000	0.000	0.000	0.000
217	A	223	GLY	0	-0.042	-0.035	32.309	0.014	0.014	0.000	0.000	0.000	0.000
218	A	224	ALA	0	0.055	0.018	33.337	0.009	0.009	0.000	0.000	0.000	0.000
219	A	225	ASN	0	-0.008	-0.001	33.410	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	226	ILE	0	0.004	0.000	29.115	0.010	0.010	0.000	0.000	0.000	0.000
221	A	227	ILE	0	0.000	0.017	32.320	0.009	0.009	0.000	0.000	0.000	0.000
222	A	228	LYS	1	0.899	0.963	34.395	-0.127	-0.127	0.000	0.000	0.000	0.000
223	A	229	LEU	0	-0.029	-0.019	32.907	0.000	0.000	0.000	0.000	0.000	0.000
224	A	230	ARG	1	0.863	0.921	24.563	-0.324	-0.324	0.000	0.000	0.000	0.000
225	A	231	GLY	0	0.031	0.028	31.837	0.010	0.010	0.000	0.000	0.000	0.000
226	A	232	ARG	1	0.941	0.971	28.476	-0.267	-0.267	0.000	0.000	0.000	0.000
227	A	233	SER	0	0.048	0.011	30.474	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	234	SER	0	-0.047	-0.026	26.994	0.012	0.012	0.000	0.000	0.000	0.000
229	A	235	PHE	0	0.051	0.000	22.832	-0.014	-0.014	0.000	0.000	0.000	0.000
230	A	236	GLN	0	0.097	0.047	19.841	-0.029	-0.029	0.000	0.000	0.000	0.000
231	A	237	SER	0	0.012	0.011	20.669	0.013	0.013	0.000	0.000	0.000	0.000
232	A	238	PRO	0	-0.012	0.009	22.020	-0.008	-0.008	0.000	0.000	0.000	0.000
233	A	239	SER	0	0.000	0.001	18.385	-0.026	-0.026	0.000	0.000	0.000	0.000
234	A	240	TYR	0	0.039	0.014	13.892	0.008	0.008	0.000	0.000	0.000	0.000
235	A	241	VAL	0	0.018	0.005	17.628	-0.023	-0.023	0.000	0.000	0.000	0.000
236	A	242	SER	0	0.011	-0.013	19.752	-0.047	-0.047	0.000	0.000	0.000	0.000
237	A	243	ILE	0	0.005	0.000	14.071	-0.037	-0.037	0.000	0.000	0.000	0.000
238	A	244	GLU	-1	-0.910	-0.961	15.544	0.151	0.151	0.000	0.000	0.000	0.000
239	A	245	MET	0	-0.086	-0.036	16.580	-0.055	-0.055	0.000	0.000	0.000	0.000
240	A	246	ILE	0	0.029	0.006	15.780	-0.045	-0.045	0.000	0.000	0.000	0.000
241	A	247	ARG	1	0.982	0.993	10.520	-0.132	-0.132	0.000	0.000	0.000	0.000
242	A	248	ALA	0	-0.039	-0.006	14.885	-0.084	-0.084	0.000	0.000	0.000	0.000
243	A	249	ALA	0	-0.011	-0.016	17.608	-0.043	-0.043	0.000	0.000	0.000	0.000
244	A	250	MET	0	-0.061	-0.010	13.703	0.008	0.008	0.000	0.000	0.000	0.000
245	A	251	GLY	0	-0.028	-0.016	15.635	-0.063	-0.063	0.000	0.000	0.000	0.000
246	A	252	GLY	0	-0.019	0.001	13.450	-0.095	-0.095	0.000	0.000	0.000	0.000
247	A	253	GLU	-1	-0.884	-0.923	12.502	-0.118	-0.118	0.000	0.000	0.000	0.000
248	A	254	ALA	0	0.030	0.015	14.971	0.055	0.055	0.000	0.000	0.000	0.000
249	A	255	PHE	0	0.007	-0.012	18.153	0.024	0.024	0.000	0.000	0.000	0.000
250	A	256	ARG	1	0.789	0.872	15.772	0.065	0.065	0.000	0.000	0.000	0.000
251	A	257	TRP	0	-0.047	-0.017	21.446	0.005	0.005	0.000	0.000	0.000	0.000
252	A	258	PRO	0	0.043	0.020	25.160	-0.007	-0.007	0.000	0.000	0.000	0.000
253	A	259	ALA	0	-0.012	0.006	25.616	0.018	0.018	0.000	0.000	0.000	0.000
254	A	260	GLY	0	0.010	0.004	27.579	-0.008	-0.008	0.000	0.000	0.000	0.000
255	A	261	CYS	0	-0.020	-0.024	29.264	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	262	TYR	0	0.060	0.024	31.447	0.004	0.004	0.000	0.000	0.000	0.000
257	A	263	VAL	0	-0.022	-0.004	34.602	-0.007	-0.007	0.000	0.000	0.000	0.000
258	A	264	ASN	0	0.001	-0.002	37.346	0.007	0.007	0.000	0.000	0.000	0.000
259	A	265	VAL	0	-0.009	0.003	39.960	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	266	PRO	0	0.047	0.017	42.754	0.004	0.004	0.000	0.000	0.000	0.000
261	A	267	GLY	0	-0.019	-0.003	45.237	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	268	PHE	0	-0.007	-0.015	41.269	0.005	0.005	0.000	0.000	0.000	0.000
263	A	269	GLU	-1	-0.819	-0.891	41.951	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	270	HIS	0	0.007	-0.009	41.283	0.006	0.006	0.000	0.000	0.000	0.000
265	A	271	ILE	0	0.019	0.024	38.520	0.006	0.006	0.000	0.000	0.000	0.000
266	A	272	MET	0	-0.026	0.006	31.640	-0.008	-0.008	0.000	0.000	0.000	0.000
267	A	273	MET	0	0.014	0.009	34.810	0.006	0.006	0.000	0.000	0.000	0.000
268	A	274	ALA	0	-0.002	0.009	31.727	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	275	MET	0	-0.005	-0.003	31.366	-0.007	-0.007	0.000	0.000	0.000	0.000
270	A	276	GLU	-1	-0.778	-0.861	29.230	-0.011	-0.011	0.000	0.000	0.000	0.000
271	A	277	THR	0	0.007	-0.001	27.144	-0.006	-0.006	0.000	0.000	0.000	0.000
272	A	278	THR	0	-0.049	-0.024	24.946	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	279	ILE	0	0.058	0.025	21.292	0.000	0.000	0.000	0.000	0.000	0.000
274	A	280	THR	0	-0.026	-0.007	20.749	-0.021	-0.021	0.000	0.000	0.000	0.000
275	A	281	LYS	1	1.050	1.013	19.506	0.343	0.343	0.000	0.000	0.000	0.000
276	A	282	ASP	-1	-0.977	-0.983	20.950	-0.179	-0.179	0.000	0.000	0.000	0.000
277	A	283	GLY	0	0.012	0.014	23.506	0.016	0.016	0.000	0.000	0.000	0.000
278	A	284	VAL	0	-0.099	-0.045	25.014	-0.010	-0.010	0.000	0.000	0.000	0.000
279	A	285	LYS	1	0.882	0.942	25.363	0.121	0.121	0.000	0.000	0.000	0.000
280	A	286	HIS	0	-0.025	-0.034	29.546	0.005	0.005	0.000	0.000	0.000	0.000
281	A	287	SER	0	-0.008	0.006	32.142	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	288	ASP	-1	-0.807	-0.898	34.125	-0.029	-0.029	0.000	0.000	0.000	0.000
283	A	289	ILE	0	0.047	0.020	37.925	0.002	0.002	0.000	0.000	0.000	0.000
284	A	290	ASN	0	-0.033	-0.027	39.317	0.007	0.007	0.000	0.000	0.000	0.000
285	A	291	GLN	0	-0.046	-0.024	36.662	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	292	LEU	0	-0.039	-0.007	34.756	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	293	GLY	0	0.024	0.027	38.081	0.004	0.004	0.000	0.000	0.000	0.000
288	A	294	ASN	0	-0.009	-0.008	39.665	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	295	GLU	-1	-0.907	-0.964	43.444	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	296	ALA	0	0.020	0.004	46.113	0.002	0.002	0.000	0.000	0.000	0.000
291	A	297	GLU	-1	-0.778	-0.875	40.300	0.011	0.011	0.000	0.000	0.000	0.000
292	A	298	ARG	1	0.917	0.957	41.771	0.014	0.014	0.000	0.000	0.000	0.000
293	A	299	ALA	0	0.013	0.010	43.408	0.001	0.001	0.000	0.000	0.000	0.000
294	A	300	ALA	0	0.012	0.015	42.781	0.003	0.003	0.000	0.000	0.000	0.000
295	A	301	LEU	0	-0.002	-0.008	38.355	0.004	0.004	0.000	0.000	0.000	0.000
296	A	302	LYS	1	0.846	0.924	41.917	-0.007	-0.007	0.000	0.000	0.000	0.000
297	A	303	GLU	-1	-0.929	-0.964	44.921	0.029	0.029	0.000	0.000	0.000	0.000
298	A	304	SER	0	-0.029	-0.025	39.946	0.002	0.002	0.000	0.000	0.000	0.000
299	A	305	TYR	0	-0.016	-0.039	41.517	0.003	0.003	0.000	0.000	0.000	0.000
300	A	306	SER	0	-0.026	-0.022	42.753	0.000	0.000	0.000	0.000	0.000	0.000
301	A	307	HIS	0	-0.058	-0.019	42.809	0.000	0.000	0.000	0.000	0.000	0.000
302	A	308	LEU	0	0.010	0.001	38.269	0.002	0.002	0.000	0.000	0.000	0.000
303	A	309	ALA	0	-0.008	0.003	42.060	0.001	0.001	0.000	0.000	0.000	0.000
304	A	310	LYS	1	0.963	0.974	44.603	-0.034	-0.034	0.000	0.000	0.000	0.000
305	A	311	LEU	0	-0.027	0.004	40.287	0.001	0.001	0.000	0.000	0.000	0.000
306	A	312	ARG	1	0.851	0.907	42.035	-0.018	-0.018	0.000	0.000	0.000	0.000
307	A	313	ASP	-1	-0.834	-0.921	43.258	0.022	0.022	0.000	0.000	0.000	0.000
308	A	314	GLU	-1	-0.797	-0.850	45.746	0.050	0.050	0.000	0.000	0.000	0.000
309	A	315	VAL	0	0.010	-0.011	41.220	0.001	0.001	0.000	0.000	0.000	0.000
310	A	316	ILE	0	-0.021	-0.002	44.579	0.000	0.000	0.000	0.000	0.000	0.000
311	A	317	ALA	0	-0.023	0.003	46.468	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	318	MET	0	-0.132	-0.055	44.751	0.001	0.001	0.000	0.000	0.000	0.000
313	A	319	GLY	0	0.015	0.007	47.603	0.001	0.001	0.000	0.000	0.000	0.000
314	A	320	ILE	0	-0.032	0.013	40.865	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	321	ILE	0	-0.021	0.030	40.437	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	322	PRO	0	0.052	0.028	42.277	0.000	0.000	0.000	0.000	0.000	0.000
317	A	323	ALA	0	0.079	0.030	45.462	0.000	0.000	0.000	0.000	0.000	0.000
318	A	324	ILE	0	0.037	0.008	44.852	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	325	ALA	0	-0.068	-0.038	46.459	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	326	ASP	-1	-0.906	-0.944	47.489	0.003	0.003	0.000	0.000	0.000	0.000
321	A	327	TRP	0	-0.135	-0.060	40.771	-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:0:SER)