FMO DATABASE

FMODB ID: GY5M1

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	OptHSide
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	-4625735.71815
FMO2-HF: Nuclear repulsion	4502217.186637
FMO2-HF: Total energy	-123518.531513
FMO2-MP2: Total energy	-123873.084487

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.
-5.714	-2.301	1.777	-2.043	-3.148	-0.007

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 : -0.022 / q_NPA : -0.022

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	0.020	-0.003	2.799	-3.711	-1.401	0.447	-1.325	-1.432	-0.007
4	A	3	TYR	0	-0.041	-0.029	5.507	0.544	0.544	0.000	0.000	0.000	0.000
5	A	4	LEU	0	-0.071	-0.017	7.218	-0.056	-0.056	0.000	0.000	0.000	0.000
6	A	5	THR	0	-0.020	-0.015	10.121	0.009	0.009	0.000	0.000	0.000	0.000
7	A	6	GLU	-1	-0.831	-0.929	11.497	-0.579	-0.579	0.000	0.000	0.000	0.000
8	A	7	GLU	-1	-0.868	-0.905	14.030	-0.077	-0.077	0.000	0.000	0.000	0.000
9	A	8	LYS	1	0.868	0.957	15.625	0.027	0.027	0.000	0.000	0.000	0.000
10	A	9	LEU	0	-0.006	0.006	14.399	0.008	0.008	0.000	0.000	0.000	0.000
11	A	10	THR	0	-0.001	-0.014	17.483	0.015	0.015	0.000	0.000	0.000	0.000
12	A	11	ILE	0	-0.040	-0.016	17.284	0.006	0.006	0.000	0.000	0.000	0.000
13	A	12	VAL	0	0.027	0.005	20.859	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	13	GLY	0	0.006	-0.002	24.575	0.010	0.010	0.000	0.000	0.000	0.000
15	A	14	ALA	0	-0.038	-0.028	21.313	0.017	0.017	0.000	0.000	0.000	0.000
16	A	15	ALA	0	0.031	0.019	22.667	0.020	0.020	0.000	0.000	0.000	0.000
17	A	16	GLY	0	0.020	0.027	25.219	0.003	0.003	0.000	0.000	0.000	0.000
18	A	17	MET	0	-0.009	0.000	23.725	0.015	0.015	0.000	0.000	0.000	0.000
19	A	18	ILE	0	-0.017	-0.025	22.581	0.028	0.028	0.000	0.000	0.000	0.000
20	A	19	GLY	0	0.083	0.047	21.206	0.029	0.029	0.000	0.000	0.000	0.000
21	A	20	SER	0	0.057	0.012	19.805	0.030	0.030	0.000	0.000	0.000	0.000
22	A	21	ASN	0	-0.025	-0.009	17.688	0.049	0.049	0.000	0.000	0.000	0.000
23	A	22	MET	0	-0.009	0.009	16.623	0.060	0.060	0.000	0.000	0.000	0.000
24	A	23	ALA	0	0.027	0.030	15.452	0.043	0.043	0.000	0.000	0.000	0.000
25	A	24	GLN	0	0.039	0.011	12.730	-0.025	-0.025	0.000	0.000	0.000	0.000
26	A	25	THR	0	-0.047	-0.038	11.813	0.190	0.190	0.000	0.000	0.000	0.000
27	A	26	ALA	0	-0.012	-0.018	11.252	0.125	0.125	0.000	0.000	0.000	0.000
28	A	27	ALA	0	0.017	0.017	9.642	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	28	MET	0	-0.025	-0.012	7.400	0.232	0.232	0.000	0.000	0.000	0.000
30	A	29	MET	0	-0.097	-0.041	6.447	0.597	0.597	0.000	0.000	0.000	0.000
31	A	30	ARG	1	0.849	0.940	2.597	-1.700	-0.597	1.330	-0.718	-1.716	0.000
32	A	31	LEU	0	0.012	0.004	6.668	-0.417	-0.417	0.000	0.000	0.000	0.000
33	A	32	THR	0	0.026	-0.026	10.099	-0.161	-0.161	0.000	0.000	0.000	0.000
34	A	33	PRO	0	0.023	0.041	10.007	0.168	0.168	0.000	0.000	0.000	0.000
35	A	34	ASN	0	0.014	0.001	11.095	0.075	0.075	0.000	0.000	0.000	0.000
36	A	35	LEU	0	-0.009	0.007	12.920	0.015	0.015	0.000	0.000	0.000	0.000
37	A	36	CYS	0	-0.046	-0.030	15.317	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	37	LEU	0	0.003	-0.004	17.366	0.019	0.019	0.000	0.000	0.000	0.000
39	A	38	TYR	0	0.072	0.022	20.884	-0.015	-0.015	0.000	0.000	0.000	0.000
40	A	39	ASP	-1	-0.809	-0.927	24.587	0.135	0.135	0.000	0.000	0.000	0.000
41	A	40	PRO	0	0.020	0.031	27.381	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	41	PHE	0	-0.026	-0.010	29.656	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	42	ALA	0	0.065	0.022	28.958	0.009	0.009	0.000	0.000	0.000	0.000
44	A	43	VAL	0	0.015	0.009	28.246	0.004	0.004	0.000	0.000	0.000	0.000
45	A	44	GLY	0	-0.001	-0.002	27.749	0.008	0.008	0.000	0.000	0.000	0.000
46	A	45	LEU	0	-0.050	-0.029	23.174	0.018	0.018	0.000	0.000	0.000	0.000
47	A	46	GLU	-1	-0.926	-0.956	23.396	0.085	0.085	0.000	0.000	0.000	0.000
48	A	47	GLY	0	0.003	0.005	23.243	0.007	0.007	0.000	0.000	0.000	0.000
49	A	48	VAL	0	-0.039	-0.017	19.824	0.026	0.026	0.000	0.000	0.000	0.000
50	A	49	ALA	0	0.004	-0.007	18.945	0.037	0.037	0.000	0.000	0.000	0.000
51	A	50	GLU	-1	-0.846	-0.906	18.272	0.126	0.126	0.000	0.000	0.000	0.000
52	A	51	GLU	-1	-0.930	-0.964	18.243	0.312	0.312	0.000	0.000	0.000	0.000
53	A	52	ILE	0	-0.053	-0.029	13.399	0.064	0.064	0.000	0.000	0.000	0.000
54	A	53	ARG	1	0.863	0.909	13.652	-0.031	-0.031	0.000	0.000	0.000	0.000
55	A	54	HIS	0	-0.051	-0.016	14.434	-0.022	-0.022	0.000	0.000	0.000	0.000
56	A	55	CYS	0	-0.094	-0.035	11.225	0.015	0.015	0.000	0.000	0.000	0.000
57	A	56	GLY	0	-0.010	0.013	10.626	0.080	0.080	0.000	0.000	0.000	0.000
58	A	57	PHE	0	-0.018	-0.023	7.039	0.092	0.092	0.000	0.000	0.000	0.000
59	A	58	GLU	-1	-0.891	-0.944	5.002	-1.320	-1.320	0.000	0.000	0.000	0.000
60	A	59	GLY	0	0.039	0.010	6.789	0.074	0.074	0.000	0.000	0.000	0.000
61	A	60	LEU	0	-0.081	-0.019	9.027	-0.014	-0.014	0.000	0.000	0.000	0.000
62	A	61	ASN	0	-0.022	-0.018	10.738	-0.049	-0.049	0.000	0.000	0.000	0.000
63	A	62	LEU	0	-0.037	-0.013	14.320	0.011	0.011	0.000	0.000	0.000	0.000
64	A	63	THR	0	0.009	0.010	15.989	-0.031	-0.031	0.000	0.000	0.000	0.000
65	A	64	PHE	0	-0.016	-0.022	19.660	0.029	0.029	0.000	0.000	0.000	0.000
66	A	65	THR	0	0.014	-0.021	22.360	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	66	SER	0	0.011	-0.016	25.889	0.012	0.012	0.000	0.000	0.000	0.000
68	A	67	ASP	-1	-0.860	-0.924	28.678	0.011	0.011	0.000	0.000	0.000	0.000
69	A	68	ILE	0	-0.011	-0.016	28.034	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	69	LYS	1	0.997	1.011	28.644	0.017	0.017	0.000	0.000	0.000	0.000
71	A	70	GLU	-1	-0.880	-0.896	26.599	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	71	ALA	0	-0.010	-0.008	24.198	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	72	LEU	0	-0.022	-0.029	23.779	0.001	0.001	0.000	0.000	0.000	0.000
74	A	73	THR	0	-0.013	-0.006	25.689	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	74	ASP	-1	-0.878	-0.934	22.409	-0.082	-0.082	0.000	0.000	0.000	0.000
76	A	75	ALA	0	-0.077	-0.033	21.469	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	76	LYS	1	0.834	0.912	19.799	0.070	0.070	0.000	0.000	0.000	0.000
78	A	77	TYR	0	0.021	0.004	17.463	0.013	0.013	0.000	0.000	0.000	0.000
79	A	78	ILE	0	0.053	0.021	20.434	0.008	0.008	0.000	0.000	0.000	0.000
80	A	79	VAL	0	-0.024	-0.008	19.236	0.004	0.004	0.000	0.000	0.000	0.000
81	A	80	SER	0	0.054	0.030	22.135	0.009	0.009	0.000	0.000	0.000	0.000
82	A	81	SER	0	-0.021	-0.028	24.784	0.007	0.007	0.000	0.000	0.000	0.000
83	A	82	GLY	0	-0.022	-0.007	26.395	0.003	0.003	0.000	0.000	0.000	0.000
84	A	83	GLY	0	-0.030	-0.022	28.939	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	91	THR	0	-0.018	-0.054	45.999	0.001	0.001	0.000	0.000	0.000	0.000
86	A	92	ARG	1	0.834	0.870	43.829	-0.054	-0.054	0.000	0.000	0.000	0.000
87	A	93	GLH	0	0.012	-0.013	43.987	0.003	0.003	0.000	0.000	0.000	0.000
88	A	94	ASP	-1	-0.825	-0.874	44.885	0.048	0.048	0.000	0.000	0.000	0.000
89	A	95	LEU	0	0.005	0.005	39.075	0.001	0.001	0.000	0.000	0.000	0.000
90	A	96	LEU	0	-0.020	0.014	39.769	0.003	0.003	0.000	0.000	0.000	0.000
91	A	97	LYS	1	0.930	0.951	40.446	-0.038	-0.038	0.000	0.000	0.000	0.000
92	A	98	GLY	0	0.011	0.012	40.301	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	99	ASN	0	-0.009	-0.018	35.140	0.005	0.005	0.000	0.000	0.000	0.000
94	A	100	ALA	0	0.013	0.010	36.221	0.001	0.001	0.000	0.000	0.000	0.000
95	A	101	GLU	-1	-0.815	-0.915	37.945	0.034	0.034	0.000	0.000	0.000	0.000
96	A	102	ILE	0	-0.039	-0.007	32.958	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	103	ALA	0	-0.033	-0.009	33.301	0.000	0.000	0.000	0.000	0.000	0.000
98	A	104	ALA	0	0.028	0.009	34.248	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	105	GLN	0	-0.073	-0.037	34.950	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	106	LEU	0	0.046	0.025	28.082	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	107	GLY	0	0.035	0.009	31.608	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	108	LYS	1	0.906	0.941	33.329	-0.034	-0.034	0.000	0.000	0.000	0.000
103	A	109	ASP	-1	-0.826	-0.904	31.427	0.021	0.021	0.000	0.000	0.000	0.000
104	A	110	ILE	0	0.003	-0.016	28.012	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	111	LYS	1	0.827	0.920	30.461	-0.015	-0.015	0.000	0.000	0.000	0.000
106	A	112	SER	0	-0.069	-0.038	33.500	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	113	TYR	0	-0.040	-0.038	29.688	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	114	CYS	0	-0.049	0.014	26.370	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	115	PRO	0	0.044	0.036	28.227	0.003	0.003	0.000	0.000	0.000	0.000
110	A	116	ASP	-1	-0.891	-0.938	26.391	-0.054	-0.054	0.000	0.000	0.000	0.000
111	A	117	CYS	0	-0.075	-0.024	24.532	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	118	LYS	1	0.825	0.890	20.696	0.108	0.108	0.000	0.000	0.000	0.000
113	A	119	HIS	0	-0.034	-0.034	21.781	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	120	VAL	0	0.040	0.018	22.972	0.006	0.006	0.000	0.000	0.000	0.000
115	A	121	ILE	0	-0.041	-0.015	20.890	0.002	0.002	0.000	0.000	0.000	0.000
116	A	122	ILE	0	0.010	0.016	24.719	0.008	0.008	0.000	0.000	0.000	0.000
117	A	123	ILE	0	-0.020	-0.034	24.045	0.004	0.004	0.000	0.000	0.000	0.000
118	A	124	PHE	0	-0.030	0.003	27.453	0.006	0.006	0.000	0.000	0.000	0.000
119	A	125	ASN	0	-0.009	0.011	30.432	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	126	PRO	0	0.000	-0.008	33.690	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	127	ALA	0	0.085	0.017	31.188	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	128	ASP	-1	-0.854	-0.925	33.067	0.071	0.071	0.000	0.000	0.000	0.000
123	A	129	ILE	0	0.024	0.021	35.618	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	130	THR	0	-0.022	-0.028	32.507	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	131	GLY	0	0.064	0.024	31.547	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	132	LEU	0	-0.027	0.000	32.401	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	133	VAL	0	0.002	-0.002	35.577	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	134	THR	0	-0.011	-0.022	30.082	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	135	LEU	0	-0.019	-0.008	32.050	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	136	ILE	0	0.001	0.006	33.475	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	137	TYR	0	-0.045	-0.041	36.096	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	138	SER	0	-0.023	0.003	31.368	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	139	GLY	0	-0.086	-0.043	33.251	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	140	LEU	0	-0.005	0.023	28.132	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	141	LYS	1	0.939	0.948	29.517	0.020	0.020	0.000	0.000	0.000	0.000
136	A	142	PRO	0	0.056	0.010	31.201	0.004	0.004	0.000	0.000	0.000	0.000
137	A	143	SER	0	-0.035	-0.005	28.602	0.006	0.006	0.000	0.000	0.000	0.000
138	A	144	GLN	0	0.024	0.018	26.565	0.000	0.000	0.000	0.000	0.000	0.000
139	A	145	VAL	0	0.031	0.025	26.563	0.004	0.004	0.000	0.000	0.000	0.000
140	A	146	THR	0	0.005	0.015	24.945	0.000	0.000	0.000	0.000	0.000	0.000
141	A	147	THR	0	-0.012	-0.004	27.144	0.003	0.003	0.000	0.000	0.000	0.000
142	A	148	LEU	0	0.004	0.007	23.636	0.004	0.004	0.000	0.000	0.000	0.000
143	A	149	ALA	0	0.004	0.001	26.414	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	150	GLY	0	0.078	0.045	25.994	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	151	LEU	0	-0.055	-0.042	24.705	0.007	0.007	0.000	0.000	0.000	0.000
146	A	152	ASP	-1	-0.772	-0.887	27.729	0.136	0.136	0.000	0.000	0.000	0.000
147	A	153	SER	0	0.046	0.026	28.141	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	154	THR	0	0.004	0.005	23.785	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	155	ARG	1	0.907	0.957	26.959	-0.162	-0.162	0.000	0.000	0.000	0.000
150	A	156	LEU	0	0.024	0.008	29.771	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	157	GLN	0	-0.014	-0.003	24.799	0.011	0.011	0.000	0.000	0.000	0.000
152	A	158	SER	0	-0.034	-0.026	27.734	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	159	GLU	-1	-0.814	-0.881	29.297	0.150	0.150	0.000	0.000	0.000	0.000
154	A	160	LEU	0	0.022	0.010	32.558	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	161	ALA	0	-0.012	0.000	29.601	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	162	LYS	1	0.833	0.891	30.860	-0.174	-0.174	0.000	0.000	0.000	0.000
157	A	163	HIS	0	-0.073	-0.028	33.234	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	164	PHE	0	-0.005	-0.013	34.613	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	165	GLY	0	0.014	0.037	33.918	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	166	ILE	0	-0.047	-0.019	30.857	0.003	0.003	0.000	0.000	0.000	0.000
161	A	167	LYS	1	0.998	0.985	23.034	-0.264	-0.264	0.000	0.000	0.000	0.000
162	A	168	GLN	0	0.057	0.006	25.034	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	169	SER	0	-0.035	-0.024	22.148	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	170	LEU	0	-0.041	-0.015	24.770	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	171	VAL	0	0.002	0.026	28.023	-0.017	-0.017	0.000	0.000	0.000	0.000
166	A	172	THR	0	-0.028	-0.017	26.569	0.009	0.009	0.000	0.000	0.000	0.000
167	A	173	ASN	0	0.013	-0.007	27.689	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	174	THR	0	0.037	0.032	29.143	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	175	ARG	1	0.834	0.885	26.400	-0.127	-0.127	0.000	0.000	0.000	0.000
170	A	176	THR	0	-0.038	-0.021	32.021	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	177	TYR	0	-0.042	-0.053	31.803	0.002	0.002	0.000	0.000	0.000	0.000
172	A	178	GLY	0	0.029	0.005	35.171	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	179	GLY	0	0.045	0.035	35.725	0.001	0.001	0.000	0.000	0.000	0.000
174	A	180	HIS	0	0.000	-0.006	33.737	0.005	0.005	0.000	0.000	0.000	0.000
175	A	181	GLY	0	0.012	0.001	35.331	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	182	GLU	-1	-0.855	-0.946	37.106	0.090	0.090	0.000	0.000	0.000	0.000
177	A	183	GLN	0	-0.007	0.001	39.469	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	184	MET	0	-0.049	0.022	36.025	0.001	0.001	0.000	0.000	0.000	0.000
179	A	185	ALA	0	0.045	0.022	37.634	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	186	VAL	0	-0.051	-0.036	36.465	0.005	0.005	0.000	0.000	0.000	0.000
181	A	187	PHE	0	0.003	0.005	36.032	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	188	ALA	0	0.030	0.004	36.394	0.004	0.004	0.000	0.000	0.000	0.000
183	A	189	SER	0	-0.074	-0.074	37.474	0.003	0.003	0.000	0.000	0.000	0.000
184	A	190	THR	0	-0.038	-0.021	32.969	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	191	ALA	0	-0.013	0.006	32.801	0.006	0.006	0.000	0.000	0.000	0.000
186	A	192	LYS	1	0.908	0.961	32.458	-0.108	-0.108	0.000	0.000	0.000	0.000
187	A	193	VAL	0	0.012	-0.002	32.199	0.013	0.013	0.000	0.000	0.000	0.000
188	A	194	ASN	0	-0.006	-0.020	31.251	0.004	0.004	0.000	0.000	0.000	0.000
189	A	195	GLY	0	0.003	0.006	32.443	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	196	THR	0	0.018	0.011	33.931	-0.010	-0.010	0.000	0.000	0.000	0.000
191	A	197	PRO	0	-0.021	0.005	36.507	0.008	0.008	0.000	0.000	0.000	0.000
192	A	198	LEU	0	0.046	0.015	35.666	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	199	THR	0	-0.029	-0.017	38.066	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	200	ASP	-1	-0.885	-0.943	41.026	0.074	0.074	0.000	0.000	0.000	0.000
195	A	201	LEU	0	-0.065	-0.027	38.129	0.000	0.000	0.000	0.000	0.000	0.000
196	A	202	ILE	0	-0.017	-0.002	39.904	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	203	GLY	0	0.003	0.013	43.276	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	204	THR	0	-0.046	-0.028	44.382	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	205	ASP	-1	-0.843	-0.921	46.345	0.080	0.080	0.000	0.000	0.000	0.000
200	A	206	LYS	1	0.850	0.905	41.639	-0.080	-0.080	0.000	0.000	0.000	0.000
201	A	207	LEU	0	-0.031	-0.002	39.292	0.007	0.007	0.000	0.000	0.000	0.000
202	A	208	THR	0	0.042	0.034	43.003	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	209	ASN	0	0.055	0.003	45.065	0.004	0.004	0.000	0.000	0.000	0.000
204	A	210	GLU	-1	-0.904	-0.947	46.071	0.076	0.076	0.000	0.000	0.000	0.000
205	A	211	GLN	0	0.079	0.049	42.560	0.003	0.003	0.000	0.000	0.000	0.000
206	A	212	TRP	0	0.052	0.019	37.344	0.008	0.008	0.000	0.000	0.000	0.000
207	A	213	ALA	0	-0.024	-0.013	41.429	0.004	0.004	0.000	0.000	0.000	0.000
208	A	214	GLU	-1	-0.883	-0.945	42.445	0.096	0.096	0.000	0.000	0.000	0.000
209	A	215	LEU	0	-0.075	-0.038	35.671	0.006	0.006	0.000	0.000	0.000	0.000
210	A	216	LYS	1	0.953	0.965	37.709	-0.082	-0.082	0.000	0.000	0.000	0.000
211	A	217	GLN	0	0.036	0.024	38.424	0.003	0.003	0.000	0.000	0.000	0.000
212	A	218	ARG	1	0.846	0.906	36.465	-0.122	-0.122	0.000	0.000	0.000	0.000
213	A	219	VAL	0	-0.038	-0.005	33.119	0.009	0.009	0.000	0.000	0.000	0.000
214	A	220	VAL	0	-0.017	0.013	34.945	0.005	0.005	0.000	0.000	0.000	0.000
215	A	221	LYS	1	0.805	0.899	37.159	-0.093	-0.093	0.000	0.000	0.000	0.000
216	A	222	GLY	0	0.051	0.028	33.273	0.003	0.003	0.000	0.000	0.000	0.000
217	A	223	GLY	0	-0.044	-0.034	32.433	0.010	0.010	0.000	0.000	0.000	0.000
218	A	224	ALA	0	0.056	0.018	33.463	0.003	0.003	0.000	0.000	0.000	0.000
219	A	225	ASN	0	0.021	0.023	33.779	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	226	ILE	0	-0.004	-0.006	29.008	0.006	0.006	0.000	0.000	0.000	0.000
221	A	227	ILE	0	0.006	0.023	32.205	0.003	0.003	0.000	0.000	0.000	0.000
222	A	228	LYS	1	0.877	0.944	34.232	-0.124	-0.124	0.000	0.000	0.000	0.000
223	A	229	LEU	0	-0.024	-0.015	32.866	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	230	ARG	1	0.846	0.904	24.243	-0.261	-0.261	0.000	0.000	0.000	0.000
225	A	231	GLY	0	0.031	0.031	31.601	0.002	0.002	0.000	0.000	0.000	0.000
226	A	232	ARG	1	0.931	0.967	28.052	-0.181	-0.181	0.000	0.000	0.000	0.000
227	A	233	SER	0	0.049	0.009	30.584	0.002	0.002	0.000	0.000	0.000	0.000
228	A	234	SER	0	-0.028	-0.014	27.009	0.008	0.008	0.000	0.000	0.000	0.000
229	A	235	PHE	0	0.043	0.001	22.404	-0.011	-0.011	0.000	0.000	0.000	0.000
230	A	236	GLN	0	0.110	0.060	19.706	-0.028	-0.028	0.000	0.000	0.000	0.000
231	A	237	SER	0	0.007	0.007	20.798	0.019	0.019	0.000	0.000	0.000	0.000
232	A	238	PRO	0	0.006	0.011	22.125	0.005	0.005	0.000	0.000	0.000	0.000
233	A	239	SER	0	0.007	0.023	18.626	-0.016	-0.016	0.000	0.000	0.000	0.000
234	A	240	TYR	0	-0.008	-0.025	13.962	0.016	0.016	0.000	0.000	0.000	0.000
235	A	241	VAL	0	0.007	-0.002	17.705	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	242	SER	0	0.018	-0.022	19.799	-0.026	-0.026	0.000	0.000	0.000	0.000
237	A	243	ILE	0	0.007	0.004	14.127	-0.031	-0.031	0.000	0.000	0.000	0.000
238	A	244	GLU	-1	-0.890	-0.932	15.446	0.399	0.399	0.000	0.000	0.000	0.000
239	A	245	MET	0	-0.083	-0.035	16.610	-0.035	-0.035	0.000	0.000	0.000	0.000
240	A	246	ILE	0	0.020	0.005	15.909	-0.031	-0.031	0.000	0.000	0.000	0.000
241	A	247	ARG	1	0.888	0.938	10.949	-0.470	-0.470	0.000	0.000	0.000	0.000
242	A	248	ALA	0	-0.025	-0.003	14.851	-0.055	-0.055	0.000	0.000	0.000	0.000
243	A	249	ALA	0	-0.022	-0.016	17.553	-0.036	-0.036	0.000	0.000	0.000	0.000
244	A	250	MET	0	-0.050	-0.005	13.576	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	251	GLY	0	-0.027	-0.015	15.512	-0.054	-0.054	0.000	0.000	0.000	0.000
246	A	252	GLY	0	-0.016	0.005	13.372	-0.041	-0.041	0.000	0.000	0.000	0.000
247	A	253	GLU	-1	-0.843	-0.899	12.914	0.436	0.436	0.000	0.000	0.000	0.000
248	A	254	ALA	0	0.040	0.022	14.987	0.005	0.005	0.000	0.000	0.000	0.000
249	A	255	PHE	0	0.026	0.000	18.168	0.040	0.040	0.000	0.000	0.000	0.000
250	A	256	ARG	1	0.806	0.881	15.798	-0.312	-0.312	0.000	0.000	0.000	0.000
251	A	257	TRP	0	-0.055	-0.025	21.650	-0.006	-0.006	0.000	0.000	0.000	0.000
252	A	258	PRO	0	0.050	0.026	25.175	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	259	ALA	0	-0.009	0.006	25.585	0.015	0.015	0.000	0.000	0.000	0.000
254	A	260	GLY	0	0.004	0.007	27.586	-0.009	-0.009	0.000	0.000	0.000	0.000
255	A	261	CYS	0	-0.018	-0.022	29.253	0.000	0.000	0.000	0.000	0.000	0.000
256	A	262	TYR	0	0.073	0.020	31.424	0.000	0.000	0.000	0.000	0.000	0.000
257	A	263	VAL	0	-0.035	-0.011	34.566	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	264	ASN	0	-0.005	-0.005	37.309	0.000	0.000	0.000	0.000	0.000	0.000
259	A	265	VAL	0	-0.006	0.006	39.908	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	266	PRO	0	0.055	0.019	42.705	0.001	0.001	0.000	0.000	0.000	0.000
261	A	267	GLY	0	-0.006	0.005	45.201	0.002	0.002	0.000	0.000	0.000	0.000
262	A	268	PHE	0	-0.012	-0.022	41.297	0.004	0.004	0.000	0.000	0.000	0.000
263	A	269	GLU	-1	-0.833	-0.893	41.922	0.034	0.034	0.000	0.000	0.000	0.000
264	A	270	HIS	0	0.017	-0.001	41.219	0.004	0.004	0.000	0.000	0.000	0.000
265	A	271	ILE	0	0.018	0.019	38.621	0.002	0.002	0.000	0.000	0.000	0.000
266	A	272	MET	0	-0.027	0.014	31.205	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	273	MET	0	-0.001	0.000	34.802	0.002	0.002	0.000	0.000	0.000	0.000
268	A	274	ALA	0	0.000	0.009	31.733	0.001	0.001	0.000	0.000	0.000	0.000
269	A	275	MET	0	-0.001	0.002	31.365	-0.007	-0.007	0.000	0.000	0.000	0.000
270	A	276	GLU	-1	-0.743	-0.824	29.104	0.120	0.120	0.000	0.000	0.000	0.000
271	A	277	THR	0	-0.002	-0.005	26.929	-0.008	-0.008	0.000	0.000	0.000	0.000
272	A	278	THR	0	-0.032	-0.020	24.847	0.007	0.007	0.000	0.000	0.000	0.000
273	A	279	ILE	0	0.037	0.016	21.400	-0.011	-0.011	0.000	0.000	0.000	0.000
274	A	280	THR	0	-0.023	-0.025	20.654	0.011	0.011	0.000	0.000	0.000	0.000
275	A	281	LYS	1	1.022	1.015	19.369	0.094	0.094	0.000	0.000	0.000	0.000
276	A	282	ASP	-1	-0.928	-0.952	20.832	-0.045	-0.045	0.000	0.000	0.000	0.000
277	A	283	GLY	0	0.041	0.037	23.412	0.003	0.003	0.000	0.000	0.000	0.000
278	A	284	VAL	0	-0.084	-0.029	24.934	0.007	0.007	0.000	0.000	0.000	0.000
279	A	285	LYS	1	0.835	0.898	25.048	-0.028	-0.028	0.000	0.000	0.000	0.000
280	A	286	HIS	0	-0.018	-0.028	29.492	0.008	0.008	0.000	0.000	0.000	0.000
281	A	287	SER	0	-0.001	0.009	32.093	-0.007	-0.007	0.000	0.000	0.000	0.000
282	A	288	ASP	-1	-0.769	-0.879	34.141	0.037	0.037	0.000	0.000	0.000	0.000
283	A	289	ILE	0	0.035	0.016	37.942	0.003	0.003	0.000	0.000	0.000	0.000
284	A	290	ASN	0	-0.079	-0.053	39.334	0.003	0.003	0.000	0.000	0.000	0.000
285	A	291	GLN	0	-0.043	-0.018	36.871	0.001	0.001	0.000	0.000	0.000	0.000
286	A	292	LEU	0	-0.034	-0.004	34.849	0.004	0.004	0.000	0.000	0.000	0.000
287	A	293	GLY	0	0.016	0.023	38.090	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	294	ASN	0	-0.016	-0.020	39.677	-0.006	-0.006	0.000	0.000	0.000	0.000
289	A	295	GLU	-1	-0.906	-0.960	43.456	0.042	0.042	0.000	0.000	0.000	0.000
290	A	296	ALA	0	0.032	0.012	46.128	0.000	0.000	0.000	0.000	0.000	0.000
291	A	297	GLU	-1	-0.780	-0.864	40.214	0.077	0.077	0.000	0.000	0.000	0.000
292	A	298	ARG	1	0.917	0.953	41.786	-0.050	-0.050	0.000	0.000	0.000	0.000
293	A	299	ALA	0	0.012	0.012	43.423	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	300	ALA	0	0.007	0.011	42.861	0.000	0.000	0.000	0.000	0.000	0.000
295	A	301	LEU	0	-0.016	-0.009	38.362	0.002	0.002	0.000	0.000	0.000	0.000
296	A	302	LYS	1	0.846	0.923	41.933	-0.042	-0.042	0.000	0.000	0.000	0.000
297	A	303	GLU	-1	-0.917	-0.955	44.932	0.051	0.051	0.000	0.000	0.000	0.000
298	A	304	SER	0	-0.044	-0.036	40.017	0.000	0.000	0.000	0.000	0.000	0.000
299	A	305	TYR	0	-0.004	-0.035	41.585	0.000	0.000	0.000	0.000	0.000	0.000
300	A	306	SER	0	-0.024	-0.024	42.767	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	307	HIS	0	-0.057	-0.017	43.168	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	308	LEU	0	0.019	0.000	38.351	0.000	0.000	0.000	0.000	0.000	0.000
303	A	309	ALA	0	-0.004	0.008	42.084	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	310	LYS	1	0.958	0.973	44.613	-0.048	-0.048	0.000	0.000	0.000	0.000
305	A	311	LEU	0	-0.036	-0.001	40.376	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	312	ARG	1	0.823	0.874	42.000	-0.039	-0.039	0.000	0.000	0.000	0.000
307	A	313	ASP	-1	-0.804	-0.888	43.268	0.034	0.034	0.000	0.000	0.000	0.000
308	A	314	GLU	-1	-0.796	-0.849	45.773	0.048	0.048	0.000	0.000	0.000	0.000
309	A	315	VAL	0	0.005	-0.013	41.235	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	316	ILE	0	-0.017	0.000	44.594	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	317	ALA	0	-0.025	0.004	46.466	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	318	MET	0	-0.128	-0.054	45.265	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	319	GLY	0	0.016	0.005	47.600	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	320	ILE	0	-0.056	-0.006	41.006	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	321	ILE	0	-0.014	0.001	40.420	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	322	PRO	0	0.050	0.023	42.421	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	323	ALA	0	0.087	0.040	45.435	0.002	0.002	0.000	0.000	0.000	0.000
318	A	324	ILE	0	0.032	0.008	45.087	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	325	ALA	0	-0.074	-0.038	46.411	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	326	ASP	-1	-0.908	-0.946	47.136	0.012	0.012	0.000	0.000	0.000	0.000
321	A	327	TRP	0	-0.121	-0.059	40.778	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:SER)