FMO DATABASE

FMODB ID: 94LV2

Calculation Name: 1CUN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1CUN

Chain ID: A

ChEMBL ID:

UniProt ID: P07751

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:

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	213
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2102330.099317
FMO2-HF: Nuclear repulsion	2017076.901589
FMO2-HF: Total energy	-85253.197727
FMO2-MP2: Total energy	-85503.406049

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:7:MET)

Summations of interaction energy for fragment #1(A:7:MET)

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.
-13.2	-5.983	2.415	-2.759	-6.872	0.007

Interaction energy analysis for fragmet #1(A:7:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / q_NPA : -0.006

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	9	HIS	0	-0.002	-0.004	3.057	-4.949	-2.224	0.298	-1.208	-1.815	0.008
4	A	10	GLN	0	-0.027	-0.009	2.546	-4.411	-2.804	0.515	-0.694	-1.429	0.001
5	A	11	PHE	0	0.017	0.018	4.003	-1.123	-0.390	0.007	-0.215	-0.524	0.000
6	A	12	PHE	0	0.053	0.003	5.819	-0.427	-0.427	0.000	0.000	0.000	0.000
7	A	13	ARG	1	0.884	0.945	4.815	-2.124	-2.124	0.000	0.000	0.000	0.000
8	A	14	ASP	-1	-0.806	-0.897	7.585	0.234	0.234	0.000	0.000	0.000	0.000
9	A	15	MET	0	-0.057	-0.019	9.809	-0.178	-0.178	0.000	0.000	0.000	0.000
10	A	16	ASP	-1	-0.854	-0.917	11.685	0.652	0.652	0.000	0.000	0.000	0.000
11	A	17	ASP	-1	-0.932	-0.963	12.456	0.404	0.404	0.000	0.000	0.000	0.000
12	A	18	GLU	-1	-0.865	-0.944	13.596	0.044	0.044	0.000	0.000	0.000	0.000
13	A	19	GLU	-1	-0.834	-0.937	15.795	0.280	0.280	0.000	0.000	0.000	0.000
14	A	20	SER	0	-0.038	-0.009	17.371	-0.037	-0.037	0.000	0.000	0.000	0.000
15	A	21	TRP	0	-0.039	-0.021	18.629	-0.039	-0.039	0.000	0.000	0.000	0.000
16	A	22	ILE	0	0.005	-0.004	18.227	-0.028	-0.028	0.000	0.000	0.000	0.000
17	A	23	LYS	1	0.944	0.979	21.787	-0.197	-0.197	0.000	0.000	0.000	0.000
18	A	24	GLU	-1	-0.949	-0.980	23.356	0.128	0.128	0.000	0.000	0.000	0.000
19	A	25	LYS	1	0.856	0.925	24.187	-0.096	-0.096	0.000	0.000	0.000	0.000
20	A	26	LYS	1	0.960	0.996	25.888	-0.110	-0.110	0.000	0.000	0.000	0.000
21	A	27	LEU	0	-0.051	-0.001	27.649	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	28	LEU	0	-0.028	-0.008	28.829	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	29	VAL	0	-0.067	-0.011	29.054	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	30	SER	0	-0.027	-0.041	31.408	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	31	SER	0	-0.056	-0.009	33.751	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	32	GLU	-1	-0.901	-0.958	36.631	0.037	0.037	0.000	0.000	0.000	0.000
27	A	33	ASP	-1	-0.928	-0.955	39.655	0.028	0.028	0.000	0.000	0.000	0.000
28	A	34	TYR	0	0.030	-0.014	38.471	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	35	GLY	0	0.028	0.014	42.779	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	36	ARG	1	0.917	0.944	45.336	-0.028	-0.028	0.000	0.000	0.000	0.000
31	A	37	ASP	-1	-0.830	-0.904	48.605	0.014	0.014	0.000	0.000	0.000	0.000
32	A	38	LEU	0	0.082	0.030	47.965	0.000	0.000	0.000	0.000	0.000	0.000
33	A	39	THR	0	0.035	0.023	47.243	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	40	GLY	0	0.005	0.008	45.878	0.000	0.000	0.000	0.000	0.000	0.000
35	A	41	VAL	0	-0.003	-0.007	42.965	0.001	0.001	0.000	0.000	0.000	0.000
36	A	42	GLN	0	0.013	0.000	42.308	0.000	0.000	0.000	0.000	0.000	0.000
37	A	43	ASN	0	-0.044	-0.024	41.770	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	44	LEU	0	-0.039	-0.013	39.364	0.001	0.001	0.000	0.000	0.000	0.000
39	A	45	ARG	1	0.962	0.992	37.724	0.006	0.006	0.000	0.000	0.000	0.000
40	A	46	LYS	1	0.917	0.964	36.772	0.001	0.001	0.000	0.000	0.000	0.000
41	A	47	LYS	1	0.931	0.950	34.587	-0.040	-0.040	0.000	0.000	0.000	0.000
42	A	48	HIS	0	0.013	0.016	32.055	0.006	0.006	0.000	0.000	0.000	0.000
43	A	49	LYS	1	0.994	0.991	32.053	0.013	0.013	0.000	0.000	0.000	0.000
44	A	50	ARG	1	0.893	0.959	31.285	-0.017	-0.017	0.000	0.000	0.000	0.000
45	A	51	LEU	0	0.023	0.027	28.156	0.000	0.000	0.000	0.000	0.000	0.000
46	A	52	GLU	-1	-0.883	-0.960	27.420	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	53	ALA	0	-0.022	-0.005	26.538	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	54	GLU	-1	-0.849	-0.924	24.149	0.046	0.046	0.000	0.000	0.000	0.000
49	A	55	LEU	0	-0.025	-0.036	22.959	0.003	0.003	0.000	0.000	0.000	0.000
50	A	56	ALA	0	0.041	0.023	21.555	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	57	ALA	0	-0.043	-0.020	21.210	-0.017	-0.017	0.000	0.000	0.000	0.000
52	A	58	HIS	1	0.840	0.910	17.996	-0.074	-0.074	0.000	0.000	0.000	0.000
53	A	59	GLU	-1	-0.923	-0.947	16.910	-0.076	-0.076	0.000	0.000	0.000	0.000
54	A	60	PRO	0	-0.020	-0.005	15.229	-0.022	-0.022	0.000	0.000	0.000	0.000
55	A	61	ALA	0	0.043	0.022	12.852	-0.057	-0.057	0.000	0.000	0.000	0.000
56	A	62	ILE	0	0.012	0.003	12.039	0.013	0.013	0.000	0.000	0.000	0.000
57	A	63	GLN	0	-0.039	-0.058	11.949	0.064	0.064	0.000	0.000	0.000	0.000
58	A	64	SER	0	-0.004	0.006	8.740	-0.124	-0.124	0.000	0.000	0.000	0.000
59	A	65	VAL	0	0.023	0.025	7.387	-0.212	-0.212	0.000	0.000	0.000	0.000
60	A	66	LEU	0	-0.017	-0.005	7.983	-0.022	-0.022	0.000	0.000	0.000	0.000
61	A	67	ASP	-1	-0.863	-0.911	7.845	-0.665	-0.665	0.000	0.000	0.000	0.000
62	A	68	THR	0	-0.076	-0.042	2.398	-1.319	-0.629	0.548	-0.203	-1.035	-0.003
63	A	69	GLY	0	0.035	0.000	4.331	-0.344	-0.244	-0.001	-0.019	-0.080	0.000
64	A	70	LYS	1	0.899	0.954	6.919	0.770	0.770	0.000	0.000	0.000	0.000
65	A	71	LYS	1	0.927	0.970	3.000	2.733	3.468	0.133	-0.179	-0.688	0.001
66	A	72	LEU	0	0.020	0.018	3.234	-0.711	-0.084	0.915	-0.241	-1.301	0.000
67	A	73	SER	0	0.036	0.021	5.648	0.274	0.274	0.000	0.000	0.000	0.000
68	A	74	ASP	-1	-0.932	-0.980	8.711	-0.490	-0.490	0.000	0.000	0.000	0.000
69	A	75	ASP	-1	-0.928	-0.956	5.224	-1.802	-1.802	0.000	0.000	0.000	0.000
70	A	76	ASN	0	-0.118	-0.067	8.282	0.190	0.190	0.000	0.000	0.000	0.000
71	A	77	THR	0	0.020	0.019	6.371	0.083	0.083	0.000	0.000	0.000	0.000
72	A	78	ILE	0	0.005	-0.007	8.937	0.026	0.026	0.000	0.000	0.000	0.000
73	A	79	GLY	0	0.052	0.024	9.888	0.172	0.172	0.000	0.000	0.000	0.000
74	A	80	LYS	1	0.860	0.935	11.326	0.170	0.170	0.000	0.000	0.000	0.000
75	A	81	GLU	-1	-0.895	-0.948	12.317	0.109	0.109	0.000	0.000	0.000	0.000
76	A	82	GLU	-1	-0.929	-0.957	12.665	0.801	0.801	0.000	0.000	0.000	0.000
77	A	83	ILE	0	-0.014	-0.012	7.912	0.008	0.008	0.000	0.000	0.000	0.000
78	A	84	GLN	0	-0.033	-0.035	11.751	-0.040	-0.040	0.000	0.000	0.000	0.000
79	A	85	GLN	0	-0.016	-0.006	13.655	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	86	ARG	1	0.868	0.933	13.032	-0.612	-0.612	0.000	0.000	0.000	0.000
81	A	87	LEU	0	0.018	0.016	9.440	-0.041	-0.041	0.000	0.000	0.000	0.000
82	A	88	ALA	0	-0.024	-0.007	13.438	-0.045	-0.045	0.000	0.000	0.000	0.000
83	A	89	GLN	0	-0.004	0.006	16.977	0.013	0.013	0.000	0.000	0.000	0.000
84	A	90	PHE	0	0.018	0.014	12.794	-0.016	-0.016	0.000	0.000	0.000	0.000
85	A	91	VAL	0	-0.041	-0.034	15.008	-0.035	-0.035	0.000	0.000	0.000	0.000
86	A	92	ASP	-1	-0.972	-0.978	17.412	0.057	0.057	0.000	0.000	0.000	0.000
87	A	93	HIS	0	0.033	0.013	19.342	-0.020	-0.020	0.000	0.000	0.000	0.000
88	A	94	TRP	0	0.009	0.004	18.248	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	95	LYS	1	0.876	0.924	20.249	0.027	0.027	0.000	0.000	0.000	0.000
90	A	96	GLU	-1	-0.881	-0.940	22.698	0.080	0.080	0.000	0.000	0.000	0.000
91	A	97	LEU	0	0.005	0.010	22.557	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	98	LYS	1	0.923	0.958	20.862	0.039	0.039	0.000	0.000	0.000	0.000
93	A	99	GLN	0	-0.009	0.007	25.584	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	100	LEU	0	0.024	0.015	28.335	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	101	ALA	0	-0.014	-0.031	28.185	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	102	ALA	0	0.019	0.007	29.671	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	103	ALA	0	0.017	0.013	31.373	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	104	ARG	1	0.850	0.927	33.447	-0.031	-0.031	0.000	0.000	0.000	0.000
99	A	105	GLY	0	0.008	-0.001	33.898	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	106	GLN	0	0.076	0.040	35.336	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	107	ARG	1	0.865	0.935	37.612	-0.015	-0.015	0.000	0.000	0.000	0.000
102	A	108	LEU	0	-0.006	-0.018	36.817	0.001	0.001	0.000	0.000	0.000	0.000
103	A	109	GLU	-1	-0.916	-0.953	37.867	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	110	GLU	-1	-0.790	-0.862	41.453	0.008	0.008	0.000	0.000	0.000	0.000
105	A	111	SER	0	-0.102	-0.064	43.214	0.000	0.000	0.000	0.000	0.000	0.000
106	A	112	LEU	0	0.001	-0.004	43.400	0.000	0.000	0.000	0.000	0.000	0.000
107	A	113	GLU	-1	-0.907	-0.949	45.430	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	114	TYR	0	0.000	-0.001	47.682	0.000	0.000	0.000	0.000	0.000	0.000
109	A	115	GLN	0	0.029	-0.002	48.197	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	116	GLN	0	-0.016	0.003	48.061	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	117	PHE	0	-0.010	0.015	51.427	0.000	0.000	0.000	0.000	0.000	0.000
112	A	118	VAL	0	-0.048	-0.027	53.173	0.000	0.000	0.000	0.000	0.000	0.000
113	A	119	ALA	0	-0.005	-0.008	53.660	0.000	0.000	0.000	0.000	0.000	0.000
114	A	120	ASN	0	0.048	0.011	54.313	0.000	0.000	0.000	0.000	0.000	0.000
115	A	121	VAL	0	-0.041	-0.020	57.346	0.000	0.000	0.000	0.000	0.000	0.000
116	A	122	GLU	-1	-0.932	-0.957	58.838	0.007	0.007	0.000	0.000	0.000	0.000
117	A	123	GLU	-1	-0.965	-0.978	57.327	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	124	GLU	-1	-0.859	-0.925	61.266	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	125	GLU	-1	-0.938	-0.988	63.374	0.005	0.005	0.000	0.000	0.000	0.000
120	A	126	ALA	0	-0.010	0.010	64.284	0.000	0.000	0.000	0.000	0.000	0.000
121	A	127	TRP	0	0.049	0.022	65.703	0.000	0.000	0.000	0.000	0.000	0.000
122	A	128	ILE	0	-0.001	-0.015	67.346	0.000	0.000	0.000	0.000	0.000	0.000
123	A	129	ASN	0	-0.012	-0.017	67.563	0.000	0.000	0.000	0.000	0.000	0.000
124	A	130	GLU	-1	-0.962	-0.976	68.933	0.001	0.001	0.000	0.000	0.000	0.000
125	A	131	LYS	1	0.924	0.960	71.598	0.000	0.000	0.000	0.000	0.000	0.000
126	A	132	MET	0	-0.011	0.010	73.530	0.000	0.000	0.000	0.000	0.000	0.000
127	A	133	THR	0	-0.030	-0.004	74.822	0.000	0.000	0.000	0.000	0.000	0.000
128	A	134	LEU	0	-0.039	-0.024	76.266	0.000	0.000	0.000	0.000	0.000	0.000
129	A	135	VAL	0	-0.025	-0.020	77.709	0.000	0.000	0.000	0.000	0.000	0.000
130	A	136	ALA	0	-0.049	-0.010	79.665	0.000	0.000	0.000	0.000	0.000	0.000
131	A	137	SER	0	-0.039	-0.002	81.516	0.000	0.000	0.000	0.000	0.000	0.000
132	A	138	GLU	-1	-0.911	-0.980	83.674	0.002	0.002	0.000	0.000	0.000	0.000
133	A	139	ASP	-1	-0.909	-0.937	86.759	0.001	0.001	0.000	0.000	0.000	0.000
134	A	140	TYR	0	-0.041	-0.045	86.352	0.000	0.000	0.000	0.000	0.000	0.000
135	A	141	GLY	0	0.010	-0.001	89.947	0.000	0.000	0.000	0.000	0.000	0.000
136	A	142	ASP	-1	-0.893	-0.939	91.776	0.000	0.000	0.000	0.000	0.000	0.000
137	A	143	THR	0	-0.010	-0.003	94.621	0.000	0.000	0.000	0.000	0.000	0.000
138	A	144	LEU	0	0.082	0.020	94.603	0.000	0.000	0.000	0.000	0.000	0.000
139	A	145	ALA	0	-0.026	-0.014	93.999	0.000	0.000	0.000	0.000	0.000	0.000
140	A	146	ALA	0	0.003	0.000	91.287	0.000	0.000	0.000	0.000	0.000	0.000
141	A	147	ILE	0	0.028	0.027	89.788	0.000	0.000	0.000	0.000	0.000	0.000
142	A	148	GLN	0	0.005	0.007	89.063	0.000	0.000	0.000	0.000	0.000	0.000
143	A	149	GLY	0	-0.008	-0.003	87.050	0.000	0.000	0.000	0.000	0.000	0.000
144	A	150	LEU	0	-0.009	-0.011	85.131	0.000	0.000	0.000	0.000	0.000	0.000
145	A	151	LEU	0	0.031	0.012	84.249	0.000	0.000	0.000	0.000	0.000	0.000
146	A	152	LYS	1	0.875	0.950	83.553	0.003	0.003	0.000	0.000	0.000	0.000
147	A	153	LYS	1	0.956	0.982	80.740	0.001	0.001	0.000	0.000	0.000	0.000
148	A	154	HIS	0	-0.062	-0.034	79.579	0.000	0.000	0.000	0.000	0.000	0.000
149	A	155	GLU	-1	-0.952	-0.976	79.309	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	156	ALA	0	-0.015	-0.015	76.927	0.000	0.000	0.000	0.000	0.000	0.000
151	A	157	PHE	0	0.017	0.004	73.818	0.000	0.000	0.000	0.000	0.000	0.000
152	A	158	GLU	-1	-0.816	-0.906	74.477	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	159	THR	0	-0.055	-0.014	72.930	0.000	0.000	0.000	0.000	0.000	0.000
154	A	160	ASP	-1	-0.900	-0.952	70.870	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	161	PHE	0	-0.054	-0.045	69.921	0.000	0.000	0.000	0.000	0.000	0.000
156	A	162	THR	0	-0.019	-0.016	70.224	0.000	0.000	0.000	0.000	0.000	0.000
157	A	163	VAL	0	0.000	0.008	65.782	0.000	0.000	0.000	0.000	0.000	0.000
158	A	164	HIS	1	0.810	0.877	65.273	0.002	0.002	0.000	0.000	0.000	0.000
159	A	165	LYS	1	0.886	0.964	65.876	0.003	0.003	0.000	0.000	0.000	0.000
160	A	166	ASP	-1	-0.938	-0.959	63.841	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	167	ARG	1	1.003	1.003	61.612	0.006	0.006	0.000	0.000	0.000	0.000
162	A	168	VAL	0	0.007	0.006	61.304	0.000	0.000	0.000	0.000	0.000	0.000
163	A	169	ASN	0	-0.038	-0.026	62.147	0.001	0.001	0.000	0.000	0.000	0.000
164	A	170	ASP	-1	-0.861	-0.916	58.270	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	171	VAL	0	-0.062	-0.031	57.521	0.000	0.000	0.000	0.000	0.000	0.000
166	A	172	CYS	0	-0.086	-0.063	57.606	0.001	0.001	0.000	0.000	0.000	0.000
167	A	173	ALA	0	0.071	0.048	57.649	0.001	0.001	0.000	0.000	0.000	0.000
168	A	174	ASN	0	0.033	0.014	52.308	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	175	GLY	0	-0.010	-0.016	53.599	0.001	0.001	0.000	0.000	0.000	0.000
170	A	176	GLU	-1	-0.972	-0.999	54.745	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	177	ASP	-1	-0.893	-0.943	51.450	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	178	LEU	0	-0.081	-0.050	49.000	0.001	0.001	0.000	0.000	0.000	0.000
173	A	179	ILE	0	-0.033	-0.021	50.249	0.001	0.001	0.000	0.000	0.000	0.000
174	A	180	LYS	1	0.949	0.987	51.119	0.009	0.009	0.000	0.000	0.000	0.000
175	A	181	LYS	1	0.836	0.934	45.717	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	182	ASN	0	-0.067	-0.031	44.940	0.001	0.001	0.000	0.000	0.000	0.000
177	A	183	ASN	0	0.061	-0.007	48.408	0.000	0.000	0.000	0.000	0.000	0.000
178	A	184	HIS	1	0.796	0.876	43.791	-0.012	-0.012	0.000	0.000	0.000	0.000
179	A	185	HIS	0	0.049	0.021	48.304	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	186	VAL	0	0.063	0.076	52.472	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	187	GLU	-1	-0.889	-0.944	54.685	0.013	0.013	0.000	0.000	0.000	0.000
182	A	188	ASN	0	-0.028	-0.027	55.169	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	189	ILE	0	0.008	0.005	52.196	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	190	THR	0	0.010	-0.002	56.840	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	191	ALA	0	-0.037	-0.018	59.773	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	192	LYS	1	0.952	0.978	57.213	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	193	MET	0	0.012	0.041	58.578	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	194	LYS	1	0.929	0.964	61.942	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	195	GLY	0	-0.014	-0.008	64.562	0.000	0.000	0.000	0.000	0.000	0.000
190	A	196	LEU	0	0.080	0.041	61.855	0.000	0.000	0.000	0.000	0.000	0.000
191	A	197	LYS	1	0.954	0.962	63.859	0.000	0.000	0.000	0.000	0.000	0.000
192	A	198	GLY	0	-0.020	-0.004	67.531	0.000	0.000	0.000	0.000	0.000	0.000
193	A	199	LYS	1	0.961	0.991	67.439	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	200	VAL	0	0.017	0.015	67.819	0.000	0.000	0.000	0.000	0.000	0.000
195	A	201	SER	0	0.005	-0.002	70.682	0.000	0.000	0.000	0.000	0.000	0.000
196	A	202	ASP	-1	-0.949	-0.971	73.374	0.003	0.003	0.000	0.000	0.000	0.000
197	A	203	LEU	0	-0.009	-0.016	72.291	0.000	0.000	0.000	0.000	0.000	0.000
198	A	204	GLU	-1	-0.922	-0.968	73.647	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	205	LYS	1	0.920	0.972	76.510	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	206	ALA	0	-0.033	-0.020	78.203	0.000	0.000	0.000	0.000	0.000	0.000
201	A	207	ALA	0	0.024	0.003	77.926	0.000	0.000	0.000	0.000	0.000	0.000
202	A	208	ALA	0	0.024	0.016	79.949	0.000	0.000	0.000	0.000	0.000	0.000
203	A	209	GLN	0	-0.044	-0.034	82.362	0.000	0.000	0.000	0.000	0.000	0.000
204	A	210	ARG	1	0.903	0.972	82.188	0.000	0.000	0.000	0.000	0.000	0.000
205	A	211	LYS	1	0.853	0.911	83.452	0.002	0.002	0.000	0.000	0.000	0.000
206	A	212	ALA	0	0.018	0.008	85.322	0.000	0.000	0.000	0.000	0.000	0.000
207	A	213	LYS	1	0.949	0.982	87.964	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	214	LEU	0	-0.018	-0.002	85.449	0.000	0.000	0.000	0.000	0.000	0.000
209	A	215	ASP	-1	-0.817	-0.900	88.594	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	216	GLU	-1	-0.981	-0.997	91.254	0.000	0.000	0.000	0.000	0.000	0.000
211	A	217	ASN	0	-0.053	-0.032	92.676	0.000	0.000	0.000	0.000	0.000	0.000
212	A	218	SER	0	-0.086	-0.027	93.150	0.000	0.000	0.000	0.000	0.000	0.000
213	A	219	ALA	0	-0.028	-0.006	95.044	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:MET)