FMO DATABASE

FMODB ID: QY22Y

Calculation Name: 3L3S-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3L3S

Chain ID: A

ChEMBL ID:

UniProt ID: Q5LQZ3

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

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	237
LigandCharge	OCS=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2633831.098838
FMO2-HF: Nuclear repulsion	2544534.02277
FMO2-HF: Total energy	-89297.076069
FMO2-MP2: Total energy	-89552.289581

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:9:LEU)

Summations of interaction energy for fragment #1(A:9:LEU)

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.
-17.312	-12.585	0.407	-1.925	-3.209	0.007

Interaction energy analysis for fragmet #1(A:9:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.042 / q_NPA : -0.042

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	11	GLY	0	-0.029	0.016	3.544	-1.453	0.335	-0.016	-0.659	-1.113	-0.002
4	A	12	GLU	-1	-0.872	-0.932	5.554	-1.739	-1.739	0.000	0.000	0.000	0.000
5	A	13	VAL	0	0.006	0.014	8.427	0.027	0.027	0.000	0.000	0.000	0.000
6	A	14	LEU	0	0.001	0.003	11.664	0.038	0.038	0.000	0.000	0.000	0.000
7	A	15	SER	0	0.003	0.002	14.758	0.014	0.014	0.000	0.000	0.000	0.000
8	A	16	GLU	-1	-0.955	-0.980	18.355	-0.247	-0.247	0.000	0.000	0.000	0.000
9	A	17	GLY	0	0.031	0.026	19.824	0.028	0.028	0.000	0.000	0.000	0.000
10	A	18	VAL	0	-0.019	-0.006	17.279	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	19	LEU	0	0.034	0.011	11.085	-0.026	-0.026	0.000	0.000	0.000	0.000
12	A	20	THR	0	-0.013	-0.012	11.990	0.072	0.072	0.000	0.000	0.000	0.000
13	A	21	LEU	0	-0.002	0.002	8.307	-0.186	-0.186	0.000	0.000	0.000	0.000
14	A	22	THR	0	0.002	-0.002	7.281	0.348	0.348	0.000	0.000	0.000	0.000
15	A	23	LEU	0	0.033	-0.006	5.982	-0.705	-0.705	0.000	0.000	0.000	0.000
16	A	24	GLY	0	0.015	0.022	2.792	-1.308	-0.122	0.375	-0.780	-0.781	0.006
17	A	25	ARG	1	0.922	0.949	3.538	-7.676	-6.623	0.024	-0.351	-0.726	0.003
18	A	26	ALA	0	0.041	0.037	5.554	-1.222	-1.203	-0.001	-0.001	-0.017	0.000
19	A	27	PRO	0	-0.009	-0.018	8.384	0.062	0.062	0.000	0.000	0.000	0.000
20	A	28	ALA	0	0.053	0.009	11.394	-0.096	-0.096	0.000	0.000	0.000	0.000
21	A	29	HIS	1	0.802	0.887	7.182	-1.573	-1.573	0.000	0.000	0.000	0.000
22	A	30	PRO	0	0.051	0.023	8.454	-0.268	-0.268	0.000	0.000	0.000	0.000
23	A	31	LEU	0	0.031	0.033	8.232	0.284	0.284	0.000	0.000	0.000	0.000
24	A	32	SER	0	0.022	0.022	6.850	-0.244	-0.244	0.000	0.000	0.000	0.000
25	A	33	ARG	1	0.949	0.957	8.627	-0.067	-0.067	0.000	0.000	0.000	0.000
26	A	34	ALA	0	0.007	0.005	4.574	-0.238	-0.181	-0.001	-0.005	-0.050	0.000
27	A	35	MET	0	0.001	0.000	4.608	-1.030	-0.784	0.000	-0.045	-0.201	0.000
28	A	36	ILE	0	0.016	0.015	5.641	-0.436	-0.436	0.000	0.000	0.000	0.000
29	A	37	ALA	0	-0.011	-0.017	6.766	-0.130	-0.130	0.000	0.000	0.000	0.000
30	A	38	ALA	0	-0.004	0.006	3.472	-0.546	-0.206	0.027	-0.082	-0.286	0.000
31	A	39	LEU	0	0.015	-0.005	5.347	-0.196	-0.158	-0.001	-0.002	-0.035	0.000
32	A	40	HIS	0	-0.007	0.002	8.139	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	41	ASP	-1	-0.888	-0.927	7.281	-1.256	-1.256	0.000	0.000	0.000	0.000
34	A	42	ALA	0	-0.003	-0.012	7.001	0.069	0.069	0.000	0.000	0.000	0.000
35	A	43	LEU	0	0.028	0.012	8.958	0.117	0.117	0.000	0.000	0.000	0.000
36	A	44	ARG	1	0.920	0.963	12.331	0.579	0.579	0.000	0.000	0.000	0.000
37	A	45	ARG	1	0.780	0.864	6.148	1.872	1.872	0.000	0.000	0.000	0.000
38	A	46	ALA	0	0.045	0.037	12.968	0.064	0.064	0.000	0.000	0.000	0.000
39	A	47	MET	0	0.009	0.005	14.520	0.089	0.089	0.000	0.000	0.000	0.000
40	A	48	GLY	0	-0.065	-0.025	17.133	0.049	0.049	0.000	0.000	0.000	0.000
41	A	49	ASP	-1	-0.857	-0.930	16.142	-0.522	-0.522	0.000	0.000	0.000	0.000
42	A	50	ASP	-1	-0.972	-0.999	18.446	-0.288	-0.288	0.000	0.000	0.000	0.000
43	A	51	HIS	0	-0.033	-0.015	18.494	0.035	0.035	0.000	0.000	0.000	0.000
44	A	52	VAL	0	-0.031	0.006	14.964	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	53	HIS	0	-0.027	-0.028	18.138	0.014	0.014	0.000	0.000	0.000	0.000
46	A	54	VAL	0	-0.018	-0.013	19.165	0.026	0.026	0.000	0.000	0.000	0.000
47	A	55	LEU	0	-0.007	-0.003	12.762	-0.058	-0.058	0.000	0.000	0.000	0.000
48	A	56	VAL	0	-0.006	-0.001	14.749	0.070	0.070	0.000	0.000	0.000	0.000
49	A	57	ILE	0	0.000	0.004	11.826	-0.105	-0.105	0.000	0.000	0.000	0.000
50	A	58	HIS	0	-0.006	-0.012	11.720	0.048	0.048	0.000	0.000	0.000	0.000
51	A	59	GLY	0	0.029	0.020	10.249	-0.036	-0.036	0.000	0.000	0.000	0.000
52	A	60	PRO	0	-0.027	0.003	9.211	0.054	0.054	0.000	0.000	0.000	0.000
53	A	61	GLY	0	-0.008	0.009	11.772	0.194	0.194	0.000	0.000	0.000	0.000
54	A	62	ARG	1	0.993	0.980	14.311	-0.499	-0.499	0.000	0.000	0.000	0.000
55	A	63	ILE	0	-0.031	-0.003	13.940	-0.041	-0.041	0.000	0.000	0.000	0.000
56	A	64	PHE	0	-0.014	0.027	13.405	0.083	0.083	0.000	0.000	0.000	0.000
57	A	65	CYS	0	-0.028	-0.036	10.948	0.036	0.036	0.000	0.000	0.000	0.000
58	A	66	ALA	0	0.013	-0.003	13.018	-0.092	-0.092	0.000	0.000	0.000	0.000
59	A	67	GLY	0	-0.030	-0.013	13.484	-0.060	-0.060	0.000	0.000	0.000	0.000
60	A	68	HIS	0	0.056	0.005	13.337	0.027	0.027	0.000	0.000	0.000	0.000
61	A	69	ASP	-1	-0.961	-0.974	10.770	1.287	1.287	0.000	0.000	0.000	0.000
62	A	70	LEU	0	0.064	0.051	12.856	-0.095	-0.095	0.000	0.000	0.000	0.000
63	A	71	LYS	1	0.907	0.956	9.992	-0.727	-0.727	0.000	0.000	0.000	0.000
64	A	72	GLU	-1	-0.868	-0.931	15.650	0.341	0.341	0.000	0.000	0.000	0.000
65	A	73	ILE	0	-0.064	-0.040	16.979	-0.041	-0.041	0.000	0.000	0.000	0.000
66	A	74	GLY	0	0.011	-0.014	19.229	-0.024	-0.024	0.000	0.000	0.000	0.000
67	A	75	ARG	1	0.985	1.002	17.698	-0.155	-0.155	0.000	0.000	0.000	0.000
68	A	76	HIS	0	0.054	0.037	22.560	-0.017	-0.017	0.000	0.000	0.000	0.000
69	A	77	ARG	1	0.743	0.851	21.914	-0.229	-0.229	0.000	0.000	0.000	0.000
70	A	78	ALA	0	-0.028	-0.031	23.942	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	79	ASP	-1	-0.800	-0.896	25.747	0.137	0.137	0.000	0.000	0.000	0.000
72	A	80	PRO	0	-0.039	0.005	27.613	0.000	0.000	0.000	0.000	0.000	0.000
73	A	81	ASP	-1	-0.927	-0.954	24.600	0.074	0.074	0.000	0.000	0.000	0.000
74	A	82	GLU	-1	-0.941	-0.958	24.488	0.138	0.138	0.000	0.000	0.000	0.000
75	A	83	GLY	0	-0.028	-0.019	21.683	0.013	0.013	0.000	0.000	0.000	0.000
76	A	84	ARG	1	1.000	0.987	21.292	-0.084	-0.084	0.000	0.000	0.000	0.000
77	A	85	ALA	0	0.077	0.038	21.838	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	86	PHE	0	-0.086	-0.036	13.637	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	87	VAL	0	0.061	0.017	17.475	0.001	0.001	0.000	0.000	0.000	0.000
80	A	88	THR	0	-0.060	-0.031	19.209	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	89	ASP	-1	-0.839	-0.932	15.255	0.062	0.062	0.000	0.000	0.000	0.000
82	A	90	LEU	0	-0.057	-0.017	13.068	-0.032	-0.032	0.000	0.000	0.000	0.000
83	A	91	PHE	0	0.005	-0.022	15.297	-0.023	-0.023	0.000	0.000	0.000	0.000
84	A	92	GLU	-1	-0.933	-0.956	17.997	-0.028	-0.028	0.000	0.000	0.000	0.000
85	A	93	ALA	0	-0.013	-0.010	13.284	-0.035	-0.035	0.000	0.000	0.000	0.000
86	A	94	CYS	0	-0.040	-0.018	14.205	-0.034	-0.034	0.000	0.000	0.000	0.000
87	A	95	SER	0	-0.025	-0.021	15.168	-0.028	-0.028	0.000	0.000	0.000	0.000
88	A	96	ALA	0	-0.005	0.009	16.309	-0.015	-0.015	0.000	0.000	0.000	0.000
89	A	97	LEU	0	-0.015	0.001	11.148	-0.025	-0.025	0.000	0.000	0.000	0.000
90	A	98	MET	0	-0.032	-0.025	14.388	-0.032	-0.032	0.000	0.000	0.000	0.000
91	A	99	LEU	0	-0.039	0.003	17.401	0.004	0.004	0.000	0.000	0.000	0.000
92	A	100	ASP	-1	-0.846	-0.945	17.091	-0.281	-0.281	0.000	0.000	0.000	0.000
93	A	101	LEU	0	-0.099	-0.042	14.579	-0.028	-0.028	0.000	0.000	0.000	0.000
94	A	102	ALA	0	0.023	0.012	17.484	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	103	HIS	0	-0.050	-0.013	21.089	0.002	0.002	0.000	0.000	0.000	0.000
96	A	104	CYS	0	-0.006	0.016	17.629	-0.024	-0.024	0.000	0.000	0.000	0.000
97	A	105	PRO	0	-0.006	-0.017	20.477	0.013	0.013	0.000	0.000	0.000	0.000
98	A	106	LYS	1	0.787	0.902	18.725	0.408	0.408	0.000	0.000	0.000	0.000
99	A	107	PRO	0	0.025	0.015	20.541	0.000	0.000	0.000	0.000	0.000	0.000
100	A	108	THR	0	0.010	0.012	16.681	-0.033	-0.033	0.000	0.000	0.000	0.000
101	A	109	ILE	0	-0.021	-0.016	17.980	0.042	0.042	0.000	0.000	0.000	0.000
102	A	110	ALA	0	0.011	0.006	17.080	-0.035	-0.035	0.000	0.000	0.000	0.000
103	A	111	LEU	0	-0.021	-0.004	15.811	0.023	0.023	0.000	0.000	0.000	0.000
104	A	112	VAL	0	-0.017	-0.031	16.073	0.035	0.035	0.000	0.000	0.000	0.000
105	A	113	GLU	-1	-0.818	-0.933	15.385	0.147	0.147	0.000	0.000	0.000	0.000
106	A	114	GLY	0	0.015	0.001	17.830	0.011	0.011	0.000	0.000	0.000	0.000
107	A	115	ILE	0	-0.067	-0.026	18.130	-0.028	-0.028	0.000	0.000	0.000	0.000
108	A	116	ALA	0	0.036	0.023	17.204	0.063	0.063	0.000	0.000	0.000	0.000
109	A	117	THR	0	0.005	0.001	17.378	-0.035	-0.035	0.000	0.000	0.000	0.000
110	A	118	ALA	0	0.087	0.035	17.436	0.031	0.031	0.000	0.000	0.000	0.000
111	A	119	ALA	0	0.010	0.008	15.372	-0.026	-0.026	0.000	0.000	0.000	0.000
112	A	120	GLY	0	-0.009	-0.012	14.756	-0.037	-0.037	0.000	0.000	0.000	0.000
113	A	121	LEU	0	-0.008	-0.006	15.644	-0.044	-0.044	0.000	0.000	0.000	0.000
114	A	122	GLN	0	0.002	-0.005	18.010	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	123	LEU	0	-0.012	-0.014	11.962	-0.029	-0.029	0.000	0.000	0.000	0.000
116	A	124	MET	0	-0.032	-0.009	16.362	-0.039	-0.039	0.000	0.000	0.000	0.000
117	A	125	ALA	0	-0.023	-0.018	18.502	-0.020	-0.020	0.000	0.000	0.000	0.000
118	A	126	ALA	0	-0.016	-0.010	18.270	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	127	CYS	0	-0.080	-0.012	17.373	-0.042	-0.042	0.000	0.000	0.000	0.000
120	A	128	ASP	-1	-0.757	-0.873	19.750	-0.155	-0.155	0.000	0.000	0.000	0.000
121	A	129	LEU	0	-0.091	-0.043	21.796	0.020	0.020	0.000	0.000	0.000	0.000
122	A	130	ALA	0	0.031	0.014	21.319	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	131	TYR	0	-0.014	-0.013	21.326	0.014	0.014	0.000	0.000	0.000	0.000
124	A	132	ALA	0	0.019	0.011	21.034	0.010	0.010	0.000	0.000	0.000	0.000
125	A	133	SER	0	0.041	0.037	21.630	-0.013	-0.013	0.000	0.000	0.000	0.000
126	A	134	PRO	0	0.001	-0.026	23.811	0.009	0.009	0.000	0.000	0.000	0.000
127	A	135	ALA	0	0.001	0.012	22.995	0.003	0.003	0.000	0.000	0.000	0.000
128	A	136	ALA	0	-0.045	-0.001	21.564	0.026	0.026	0.000	0.000	0.000	0.000
129	A	137	ARG	1	0.934	0.960	21.682	-0.254	-0.254	0.000	0.000	0.000	0.000
130	A	138	PHE	0	0.041	0.010	21.654	0.019	0.019	0.000	0.000	0.000	0.000
131	A	139	CYS	0	-0.069	-0.041	22.396	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	140	LEU	0	0.047	0.017	22.237	0.013	0.013	0.000	0.000	0.000	0.000
133	A	141	PRO	0	0.032	0.002	21.576	-0.013	-0.013	0.000	0.000	0.000	0.000
134	A	142	GLY	0	0.023	0.013	24.400	0.005	0.005	0.000	0.000	0.000	0.000
135	A	143	VAL	0	0.008	-0.001	25.249	0.005	0.005	0.000	0.000	0.000	0.000
136	A	144	GLN	0	-0.059	-0.018	26.178	0.014	0.014	0.000	0.000	0.000	0.000
137	A	145	ASN	0	-0.050	-0.024	22.971	0.010	0.010	0.000	0.000	0.000	0.000
138	A	146	GLY	0	-0.003	0.011	26.293	0.000	0.000	0.000	0.000	0.000	0.000
139	A	147	GLY	0	-0.010	0.006	26.246	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	148	PHE	0	-0.005	-0.027	26.131	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	149	OCS	-1	-0.832	-0.909	21.501	0.209	0.209	0.000	0.000	0.000	0.000
142	A	150	THR	0	-0.015	-0.021	24.535	-0.012	-0.012	0.000	0.000	0.000	0.000
143	A	151	THR	0	0.051	0.018	20.316	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	152	PRO	0	-0.010	-0.005	19.769	-0.022	-0.022	0.000	0.000	0.000	0.000
145	A	153	ALA	0	0.022	0.015	21.888	-0.014	-0.014	0.000	0.000	0.000	0.000
146	A	154	VAL	0	-0.039	-0.011	23.889	-0.011	-0.011	0.000	0.000	0.000	0.000
147	A	155	ALA	0	0.046	0.023	21.758	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	156	VAL	0	0.049	0.026	23.046	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	157	SER	0	-0.088	-0.067	25.372	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	158	ARG	1	0.892	0.953	26.991	0.017	0.017	0.000	0.000	0.000	0.000
151	A	159	VAL	0	0.039	0.036	25.248	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	160	ILE	0	-0.003	0.031	28.160	0.004	0.004	0.000	0.000	0.000	0.000
153	A	161	GLY	0	0.026	0.009	30.645	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	162	ARG	1	0.981	0.964	33.214	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	163	ARG	1	0.944	0.957	34.497	-0.029	-0.029	0.000	0.000	0.000	0.000
156	A	164	ALA	0	0.071	0.052	32.043	0.006	0.006	0.000	0.000	0.000	0.000
157	A	165	VAL	0	0.041	0.026	28.452	0.009	0.009	0.000	0.000	0.000	0.000
158	A	166	THR	0	-0.072	-0.044	30.355	0.008	0.008	0.000	0.000	0.000	0.000
159	A	167	GLU	-1	-0.873	-0.916	32.946	0.082	0.082	0.000	0.000	0.000	0.000
160	A	168	MET	0	-0.014	0.012	25.628	0.005	0.005	0.000	0.000	0.000	0.000
161	A	169	ALA	0	-0.020	-0.009	28.180	0.013	0.013	0.000	0.000	0.000	0.000
162	A	170	LEU	0	-0.051	-0.025	29.223	0.007	0.007	0.000	0.000	0.000	0.000
163	A	171	THR	0	-0.014	-0.020	32.020	0.008	0.008	0.000	0.000	0.000	0.000
164	A	172	GLY	0	0.022	0.027	27.873	0.008	0.008	0.000	0.000	0.000	0.000
165	A	173	ALA	0	-0.023	-0.011	27.553	0.019	0.019	0.000	0.000	0.000	0.000
166	A	174	THR	0	-0.063	-0.032	24.919	0.015	0.015	0.000	0.000	0.000	0.000
167	A	175	TYR	0	-0.018	-0.022	26.767	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	176	ASP	-1	-0.865	-0.946	26.417	0.106	0.106	0.000	0.000	0.000	0.000
169	A	177	ALA	0	0.034	0.004	26.070	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	178	ASP	-1	-0.889	-0.946	27.504	0.050	0.050	0.000	0.000	0.000	0.000
171	A	179	TRP	0	-0.013	-0.008	28.909	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	180	ALA	0	0.004	-0.005	26.667	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	181	LEU	0	-0.011	0.010	28.763	-0.010	-0.010	0.000	0.000	0.000	0.000
174	A	182	ALA	0	-0.043	-0.016	30.388	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	183	ALA	0	-0.063	-0.032	30.565	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	184	GLY	0	0.015	0.013	30.580	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	185	LEU	0	-0.028	-0.014	24.496	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	186	ILE	0	-0.025	-0.012	23.466	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	187	ASN	0	0.027	0.010	25.915	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	188	ARG	1	0.933	0.950	26.855	0.041	0.041	0.000	0.000	0.000	0.000
181	A	189	ILE	0	0.030	0.037	26.428	0.001	0.001	0.000	0.000	0.000	0.000
182	A	190	LEU	0	-0.033	-0.025	25.337	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	191	PRO	0	0.009	-0.012	25.425	0.012	0.012	0.000	0.000	0.000	0.000
184	A	192	GLU	-1	-0.863	-0.957	21.631	0.127	0.127	0.000	0.000	0.000	0.000
185	A	193	ALA	0	-0.046	-0.010	22.328	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	194	ALA	0	-0.006	-0.005	24.474	-0.012	-0.012	0.000	0.000	0.000	0.000
187	A	195	LEU	0	-0.015	0.009	19.954	-0.016	-0.016	0.000	0.000	0.000	0.000
188	A	196	ALA	0	0.027	-0.006	18.425	-0.018	-0.018	0.000	0.000	0.000	0.000
189	A	197	THR	0	0.037	0.023	20.002	-0.023	-0.023	0.000	0.000	0.000	0.000
190	A	198	HIS	0	0.029	0.029	22.927	-0.012	-0.012	0.000	0.000	0.000	0.000
191	A	199	VAL	0	-0.022	-0.012	18.968	-0.010	-0.010	0.000	0.000	0.000	0.000
192	A	200	ALA	0	0.023	0.016	19.972	-0.023	-0.023	0.000	0.000	0.000	0.000
193	A	201	ASP	-1	-0.888	-0.950	21.351	-0.125	-0.125	0.000	0.000	0.000	0.000
194	A	202	LEU	0	-0.087	-0.036	24.475	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	203	ALA	0	0.017	-0.005	20.395	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	204	GLY	0	0.046	0.027	22.481	-0.017	-0.017	0.000	0.000	0.000	0.000
197	A	205	ALA	0	-0.051	-0.033	24.107	0.001	0.001	0.000	0.000	0.000	0.000
198	A	206	LEU	0	-0.054	-0.042	23.785	0.006	0.006	0.000	0.000	0.000	0.000
199	A	207	ALA	0	0.004	0.015	22.382	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	208	ALA	0	-0.003	0.006	24.371	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	209	ARG	1	0.877	0.951	27.802	0.138	0.138	0.000	0.000	0.000	0.000
202	A	210	ASN	0	0.006	-0.011	28.717	-0.019	-0.019	0.000	0.000	0.000	0.000
203	A	211	GLN	0	0.086	0.026	24.697	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	212	ALA	0	0.003	0.015	27.672	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	213	PRO	0	0.019	0.002	29.763	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	214	LEU	0	-0.024	0.000	25.738	0.009	0.009	0.000	0.000	0.000	0.000
207	A	215	ARG	1	0.968	0.986	22.972	0.268	0.268	0.000	0.000	0.000	0.000
208	A	216	ARG	1	0.903	0.967	26.791	0.134	0.134	0.000	0.000	0.000	0.000
209	A	217	GLY	0	-0.007	0.014	29.931	0.010	0.010	0.000	0.000	0.000	0.000
210	A	218	LEU	0	-0.005	0.005	23.912	0.013	0.013	0.000	0.000	0.000	0.000
211	A	219	GLU	-1	-0.884	-0.940	26.822	-0.156	-0.156	0.000	0.000	0.000	0.000
212	A	220	THR	0	-0.050	-0.058	27.783	0.010	0.010	0.000	0.000	0.000	0.000
213	A	221	LEU	0	-0.031	-0.018	29.387	0.010	0.010	0.000	0.000	0.000	0.000
214	A	222	ASN	0	0.047	0.022	24.753	0.021	0.021	0.000	0.000	0.000	0.000
215	A	223	ARG	1	0.925	0.964	28.178	0.136	0.136	0.000	0.000	0.000	0.000
216	A	224	HIS	0	-0.033	-0.017	31.026	0.010	0.010	0.000	0.000	0.000	0.000
217	A	225	LEU	0	0.024	0.010	30.563	0.008	0.008	0.000	0.000	0.000	0.000
218	A	226	GLU	-1	-1.029	-0.992	29.205	-0.061	-0.061	0.000	0.000	0.000	0.000
219	A	227	LEU	0	-0.047	-0.017	33.723	0.001	0.001	0.000	0.000	0.000	0.000
220	A	228	PRO	0	-0.017	-0.002	37.126	0.003	0.003	0.000	0.000	0.000	0.000
221	A	229	LEU	0	0.048	-0.006	40.598	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	230	GLU	-1	-0.949	-0.968	42.173	-0.040	-0.040	0.000	0.000	0.000	0.000
223	A	231	GLN	0	0.020	0.000	40.058	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	232	ALA	0	0.019	0.028	38.132	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	233	TYR	0	0.001	-0.013	38.907	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	234	ALA	0	-0.015	0.008	41.667	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	235	LEU	0	-0.024	-0.001	33.928	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	236	ALA	0	0.022	-0.007	37.057	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	237	THR	0	-0.016	-0.013	38.050	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	238	PRO	0	-0.015	-0.011	38.873	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	239	VAL	0	0.015	0.011	33.937	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	240	MET	0	-0.013	-0.004	36.992	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	241	VAL	0	-0.048	-0.026	38.979	0.001	0.001	0.000	0.000	0.000	0.000
234	A	242	GLU	-1	-0.884	-0.949	34.985	-0.121	-0.121	0.000	0.000	0.000	0.000
235	A	243	HIS	0	-0.038	-0.012	33.068	-0.006	-0.006	0.000	0.000	0.000	0.000
236	A	244	PHE	0	-0.050	-0.029	37.159	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	245	MET	0	-0.061	0.000	38.464	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:9:LEU)