FMO DATABASE

FMODB ID: ZV73N

Calculation Name: 2CUY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2CUY

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SL77

Base Structure: X-ray

Registration Date: 2023-09-22

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	OptAll
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	305
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4481068.714908
FMO2-HF: Nuclear repulsion	4365071.756353
FMO2-HF: Total energy	-115996.958556
FMO2-MP2: Total energy	-116339.313501

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:1:MET)

Summations of interaction energy for fragment #1(A:1: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.
-20.51	-14.281	8.823	-6.53	-8.519	-0.056

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.053 / q_NPA : -0.037

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	3	ALA	0	0.029	0.015	3.853	-0.327	1.664	-0.019	-1.055	-0.916	0.000
4	A	4	ALA	0	-0.013	-0.006	6.470	0.048	0.048	0.000	0.000	0.000	0.000
5	A	5	LEU	0	-0.042	-0.020	9.686	0.227	0.227	0.000	0.000	0.000	0.000
6	A	6	PHE	0	0.028	0.001	13.001	-0.004	-0.004	0.000	0.000	0.000	0.000
7	A	7	PRO	0	0.035	0.009	16.442	0.038	0.038	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.050	0.032	19.662	0.021	0.021	0.000	0.000	0.000	0.000
9	A	9	GLN	0	-0.012	-0.026	22.609	0.002	0.002	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.018	0.003	26.202	0.002	0.002	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.030	-0.009	21.608	0.014	0.014	0.000	0.000	0.000	0.000
12	A	12	HIS	0	0.004	0.011	24.059	-0.041	-0.041	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.949	0.954	23.355	0.358	0.358	0.000	0.000	0.000	0.000
14	A	14	VAL	0	0.010	0.007	28.033	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.047	-0.028	28.587	0.001	0.001	0.000	0.000	0.000	0.000
16	A	16	MET	0	-0.064	-0.004	24.253	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.064	0.020	22.323	0.015	0.015	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.846	0.939	23.352	0.236	0.236	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.073	0.025	23.559	0.000	0.000	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.038	-0.006	18.414	-0.019	-0.019	0.000	0.000	0.000	0.000
21	A	21	TYR	0	-0.035	-0.035	21.969	0.006	0.006	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.936	-0.990	24.766	-0.248	-0.248	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.049	-0.018	22.337	0.014	0.014	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.048	-0.038	19.436	-0.033	-0.033	0.000	0.000	0.000	0.000
25	A	25	PRO	0	0.016	0.006	21.491	0.013	0.013	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.004	0.000	18.665	0.019	0.019	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.011	-0.007	19.940	0.003	0.003	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.821	0.876	21.190	0.243	0.243	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.862	-0.921	23.077	-0.221	-0.221	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.048	-0.022	20.003	0.017	0.017	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.011	-0.007	23.437	0.017	0.017	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.768	-0.840	25.949	-0.205	-0.205	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.774	0.849	24.056	0.242	0.242	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.007	-0.009	26.129	0.011	0.011	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.818	-0.898	28.121	-0.170	-0.170	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.031	-0.022	31.326	0.012	0.012	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.056	-0.016	29.913	0.011	0.011	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.088	-0.054	30.286	0.010	0.010	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.015	0.017	33.110	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	40	GLY	0	-0.019	-0.018	35.338	0.004	0.004	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.002	0.000	28.552	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.003	-0.004	28.581	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.839	0.912	31.373	0.149	0.149	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.004	-0.007	32.780	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	45	MET	0	0.023	0.018	26.891	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	46	TRP	0	-0.038	-0.009	26.857	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.840	-0.901	31.387	-0.156	-0.156	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.010	0.030	34.526	0.006	0.006	0.000	0.000	0.000	0.000
49	A	49	PRO	0	0.006	-0.029	35.559	0.007	0.007	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.812	-0.917	31.662	-0.224	-0.224	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.915	-0.936	34.471	-0.158	-0.158	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.005	-0.008	36.539	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.038	-0.012	29.327	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	THR	0	0.015	-0.004	31.945	-0.015	-0.015	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.004	0.025	33.255	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	56	THR	0	0.014	0.009	31.268	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.925	-0.967	31.389	-0.153	-0.153	0.000	0.000	0.000	0.000
58	A	58	ASN	0	-0.020	-0.013	32.125	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	GLN	0	0.016	-0.008	28.280	-0.029	-0.029	0.000	0.000	0.000	0.000
60	A	60	GLN	0	0.037	0.008	26.836	-0.024	-0.024	0.000	0.000	0.000	0.000
61	A	61	PRO	0	0.000	0.001	25.832	-0.024	-0.024	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.053	0.014	25.961	-0.017	-0.017	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.001	-0.011	22.845	-0.025	-0.025	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.033	-0.005	21.501	-0.043	-0.043	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.014	0.003	21.162	-0.030	-0.030	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.019	0.006	21.637	-0.025	-0.025	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.028	0.005	18.008	-0.045	-0.045	0.000	0.000	0.000	0.000
68	A	68	TYR	0	0.047	0.011	16.693	-0.074	-0.074	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.018	0.014	17.292	-0.032	-0.032	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.007	0.004	16.210	-0.021	-0.021	0.000	0.000	0.000	0.000
71	A	71	TYR	0	-0.031	-0.009	9.545	0.010	0.010	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.908	0.943	13.139	0.367	0.367	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.038	0.024	15.606	0.007	0.007	0.000	0.000	0.000	0.000
74	A	74	PHE	0	-0.003	-0.012	7.035	0.021	0.021	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.035	-0.012	9.883	-0.049	-0.049	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.821	-0.881	12.320	-0.384	-0.384	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.058	-0.024	14.163	0.052	0.052	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.009	0.005	12.616	0.003	0.003	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.007	0.011	8.556	-0.112	-0.112	0.000	0.000	0.000	0.000
80	A	80	LYN	0	-0.002	0.024	5.659	0.331	0.331	0.000	0.000	0.000	0.000
81	A	81	PRO	0	-0.017	-0.003	6.978	-0.293	-0.293	0.000	0.000	0.000	0.000
82	A	82	PRO	0	-0.030	0.008	4.815	-0.122	-0.122	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.000	-0.003	2.607	-0.066	0.645	0.667	-0.341	-1.036	0.000
84	A	84	LEU	0	-0.031	-0.014	4.515	0.109	0.288	-0.001	-0.021	-0.157	0.000
85	A	85	ALA	0	0.028	0.008	6.940	-0.350	-0.350	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.032	0.020	10.094	0.154	0.154	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.026	-0.004	13.114	-0.075	-0.075	0.000	0.000	0.000	0.000
88	A	88	HIS	0	-0.038	0.000	16.342	0.052	0.052	0.000	0.000	0.000	0.000
89	A	89	SER	0	0.019	-0.020	19.374	0.012	0.012	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.012	0.010	21.759	0.002	0.002	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.065	0.023	18.868	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.775	-0.837	17.407	-0.309	-0.309	0.000	0.000	0.000	0.000
93	A	93	TRP	0	0.020	0.001	18.306	0.005	0.005	0.000	0.000	0.000	0.000
94	A	94	THR	0	0.010	0.003	17.707	0.021	0.021	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.009	0.010	14.161	-0.028	-0.028	0.000	0.000	0.000	0.000
96	A	96	HIS	0	0.051	0.027	15.555	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.031	0.003	17.915	0.026	0.026	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.065	-0.037	13.609	0.007	0.007	0.000	0.000	0.000	0.000
99	A	99	ALA	0	-0.023	-0.002	13.950	-0.014	-0.014	0.000	0.000	0.000	0.000
100	A	100	GLY	0	-0.009	0.001	14.966	0.062	0.062	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.032	-0.030	17.756	0.033	0.033	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.022	0.004	19.859	0.030	0.030	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.869	-0.925	21.898	-0.184	-0.184	0.000	0.000	0.000	0.000
104	A	104	LEU	0	0.020	0.004	22.140	0.001	0.001	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.779	-0.871	23.956	-0.210	-0.210	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.796	-0.885	27.359	-0.138	-0.138	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.027	-0.009	23.958	0.004	0.004	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.008	0.000	25.373	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.878	0.927	27.563	0.159	0.159	0.000	0.000	0.000	0.000
110	A	110	LEU	0	0.018	0.011	27.654	0.005	0.005	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.022	-0.012	24.947	0.004	0.004	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.909	0.957	28.389	0.169	0.169	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.026	0.002	31.753	0.006	0.006	0.000	0.000	0.000	0.000
114	A	114	ARG	1	0.841	0.904	25.155	0.230	0.230	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.026	0.003	31.019	0.004	0.004	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.887	0.930	31.919	0.122	0.122	0.000	0.000	0.000	0.000
117	A	117	TYR	0	-0.105	-0.079	34.132	0.008	0.008	0.000	0.000	0.000	0.000
118	A	118	MET	0	-0.042	-0.024	28.102	0.002	0.002	0.000	0.000	0.000	0.000
119	A	119	GLN	0	-0.030	0.000	34.101	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.786	-0.869	36.340	-0.103	-0.103	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.057	-0.014	36.782	0.007	0.007	0.000	0.000	0.000	0.000
122	A	122	VAL	0	-0.003	-0.014	37.907	0.006	0.006	0.000	0.000	0.000	0.000
123	A	123	PRO	0	0.010	0.018	40.489	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	124	VAL	0	0.019	-0.002	41.438	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.035	0.022	42.441	0.004	0.004	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.926	-0.958	43.239	-0.073	-0.073	0.000	0.000	0.000	0.000
127	A	127	GLY	0	-0.026	0.003	38.990	0.002	0.002	0.000	0.000	0.000	0.000
128	A	128	ALA	0	-0.001	0.000	37.252	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	MET	0	0.007	0.004	28.983	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.002	0.005	32.669	0.002	0.002	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.014	0.022	28.992	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.005	-0.004	29.229	0.012	0.012	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.016	-0.010	27.058	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.904	0.950	28.336	0.129	0.129	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.051	0.030	29.107	0.010	0.010	0.000	0.000	0.000	0.000
136	A	136	PRO	0	0.032	0.022	27.411	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	137	LEU	0	0.024	0.023	24.461	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.843	-0.936	27.548	-0.064	-0.064	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.869	-0.932	30.200	-0.050	-0.050	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.021	-0.019	28.702	0.001	0.001	0.000	0.000	0.000	0.000
141	A	141	GLN	0	-0.027	-0.027	27.970	0.008	0.008	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.821	0.899	32.754	0.039	0.039	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.045	-0.022	35.383	0.003	0.003	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.007	0.003	32.806	0.000	0.000	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.829	-0.891	36.781	-0.037	-0.037	0.000	0.000	0.000	0.000
146	A	146	GLY	0	-0.020	-0.012	38.665	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.063	-0.007	39.385	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.920	-0.959	39.573	-0.054	-0.054	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.024	-0.021	39.426	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	150	VAL	0	-0.018	-0.007	35.505	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.795	-0.865	32.085	-0.094	-0.094	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.002	-0.012	26.776	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.049	0.046	28.244	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	154	ASN	0	-0.052	-0.055	23.391	-0.023	-0.023	0.000	0.000	0.000	0.000
155	A	155	LEU	0	0.032	0.026	21.330	0.016	0.016	0.000	0.000	0.000	0.000
156	A	156	ASN	0	0.017	0.013	20.222	-0.037	-0.037	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.047	0.001	19.048	-0.042	-0.042	0.000	0.000	0.000	0.000
158	A	158	PRO	0	-0.006	0.010	18.982	0.025	0.025	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.923	-0.961	21.950	-0.110	-0.110	0.000	0.000	0.000	0.000
160	A	160	GLN	0	0.001	-0.002	22.774	-0.017	-0.017	0.000	0.000	0.000	0.000
161	A	161	THR	0	0.023	0.021	23.880	-0.017	-0.017	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.037	-0.023	26.157	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	ILE	0	0.003	0.015	28.281	0.003	0.003	0.000	0.000	0.000	0.000
164	A	164	SER	0	-0.013	-0.020	31.343	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.064	0.034	33.514	0.006	0.006	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.979	0.968	36.660	0.072	0.072	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.821	0.897	39.949	0.084	0.084	0.000	0.000	0.000	0.000
168	A	168	GLN	0	0.062	0.015	40.958	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	169	ALA	0	0.037	0.037	40.304	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.017	-0.013	35.853	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.865	-0.930	38.382	-0.086	-0.086	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.756	-0.868	41.173	-0.058	-0.058	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.000	0.002	36.767	0.002	0.002	0.000	0.000	0.000	0.000
174	A	174	ALA	0	-0.013	-0.021	37.344	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.983	-0.996	38.344	-0.067	-0.067	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.817	0.891	39.358	0.059	0.059	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.035	-0.015	33.817	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.883	0.945	37.076	0.084	0.084	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.957	-0.960	39.132	-0.049	-0.049	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.874	0.927	36.146	0.057	0.057	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.905	0.949	36.353	0.061	0.061	0.000	0.000	0.000	0.000
182	A	182	ALA	0	0.029	0.036	33.113	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.848	0.916	32.521	0.106	0.106	0.000	0.000	0.000	0.000
184	A	184	VAL	0	0.018	0.008	32.598	-0.010	-0.010	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.053	-0.030	32.486	0.004	0.004	0.000	0.000	0.000	0.000
186	A	186	PHE	0	0.018	0.010	33.296	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.004	-0.003	29.518	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	188	PRO	0	-0.003	0.007	32.553	0.009	0.009	0.000	0.000	0.000	0.000
189	A	189	VAL	0	-0.010	-0.019	32.086	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	190	SER	0	0.020	0.008	35.378	0.003	0.003	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.031	0.026	34.414	0.007	0.007	0.000	0.000	0.000	0.000
192	A	192	PRO	0	-0.020	0.004	34.102	-0.009	-0.009	0.000	0.000	0.000	0.000
193	A	193	PHE	0	0.070	-0.005	29.218	0.003	0.003	0.000	0.000	0.000	0.000
194	A	194	HIS	0	-0.022	0.026	25.035	-0.016	-0.016	0.000	0.000	0.000	0.000
195	A	195	SER	0	0.038	0.016	29.160	0.007	0.007	0.000	0.000	0.000	0.000
196	A	196	SER	0	-0.020	-0.055	32.406	0.000	0.000	0.000	0.000	0.000	0.000
197	A	197	LEU	0	-0.030	-0.019	34.869	0.003	0.003	0.000	0.000	0.000	0.000
198	A	198	MET	0	-0.030	0.015	31.939	0.002	0.002	0.000	0.000	0.000	0.000
199	A	199	ALA	0	0.011	-0.008	34.364	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	200	PRO	0	-0.032	-0.023	35.673	0.002	0.002	0.000	0.000	0.000	0.000
201	A	201	ALA	0	0.018	0.022	33.513	0.001	0.001	0.000	0.000	0.000	0.000
202	A	202	ARG	1	0.895	0.946	30.719	0.094	0.094	0.000	0.000	0.000	0.000
203	A	203	LYS	1	0.910	0.943	33.017	0.072	0.072	0.000	0.000	0.000	0.000
204	A	204	ARG	1	0.885	0.938	36.023	0.103	0.103	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.010	0.008	28.710	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	206	ALA	0	-0.004	-0.006	32.118	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.916	-0.956	33.149	-0.077	-0.077	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.821	-0.886	33.310	-0.111	-0.111	0.000	0.000	0.000	0.000
209	A	209	LEU	0	-0.037	-0.025	26.629	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	210	ALA	0	-0.030	-0.015	30.279	0.001	0.001	0.000	0.000	0.000	0.000
211	A	211	GLN	0	-0.061	-0.032	32.774	0.007	0.007	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.005	0.018	27.555	0.001	0.001	0.000	0.000	0.000	0.000
213	A	213	PRO	0	-0.011	0.008	28.017	0.005	0.005	0.000	0.000	0.000	0.000
214	A	214	LEU	0	-0.003	-0.007	23.237	-0.016	-0.016	0.000	0.000	0.000	0.000
215	A	215	ARG	1	0.848	0.926	21.617	0.151	0.151	0.000	0.000	0.000	0.000
216	A	216	ARG	1	0.879	0.917	17.504	-0.016	-0.016	0.000	0.000	0.000	0.000
217	A	217	PRO	0	-0.027	0.016	14.515	0.001	0.001	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.915	0.942	10.235	0.136	0.136	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.006	-0.013	9.061	0.039	0.039	0.000	0.000	0.000	0.000
220	A	220	PRO	0	0.030	0.023	8.833	-0.061	-0.061	0.000	0.000	0.000	0.000
221	A	221	VAL	0	0.001	0.004	10.460	-0.145	-0.145	0.000	0.000	0.000	0.000
222	A	222	TYR	0	-0.024	-0.059	9.015	0.020	0.020	0.000	0.000	0.000	0.000
223	A	223	SER	0	-0.040	-0.023	13.928	-0.011	-0.011	0.000	0.000	0.000	0.000
224	A	224	ASN	0	-0.073	-0.086	17.684	0.002	0.002	0.000	0.000	0.000	0.000
225	A	225	VAL	0	0.024	0.039	19.427	0.010	0.010	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.022	-0.057	18.627	0.005	0.005	0.000	0.000	0.000	0.000
227	A	227	ALA	0	-0.028	-0.014	16.646	0.022	0.022	0.000	0.000	0.000	0.000
228	A	228	ARG	1	0.965	0.980	13.659	0.032	0.032	0.000	0.000	0.000	0.000
229	A	229	PRO	0	-0.016	0.007	10.498	-0.021	-0.021	0.000	0.000	0.000	0.000
230	A	230	GLU	-1	-0.855	-0.908	12.960	-0.045	-0.045	0.000	0.000	0.000	0.000
231	A	231	GLU	-1	-0.908	-0.980	13.312	0.014	0.014	0.000	0.000	0.000	0.000
232	A	232	ASP	-1	-0.834	-0.921	16.973	-0.013	-0.013	0.000	0.000	0.000	0.000
233	A	233	PRO	0	0.039	0.027	20.761	-0.014	-0.014	0.000	0.000	0.000	0.000
234	A	234	GLU	-1	-0.747	-0.839	22.735	-0.086	-0.086	0.000	0.000	0.000	0.000
235	A	235	ARG	1	0.788	0.873	21.900	0.083	0.083	0.000	0.000	0.000	0.000
236	A	236	ILE	0	0.010	-0.002	18.015	-0.012	-0.012	0.000	0.000	0.000	0.000
237	A	237	ARG	1	0.777	0.837	22.106	0.081	0.081	0.000	0.000	0.000	0.000
238	A	238	ALA	0	-0.016	-0.006	25.789	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	239	LEU	0	0.001	-0.003	20.147	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	240	LEU	0	-0.019	-0.006	21.178	-0.010	-0.010	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.010	0.006	24.506	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.835	-0.898	25.521	-0.094	-0.094	0.000	0.000	0.000	0.000
243	A	243	GLN	0	-0.029	-0.036	21.101	0.014	0.014	0.000	0.000	0.000	0.000
244	A	244	ILE	0	-0.033	-0.016	25.331	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	245	THR	0	-0.061	-0.011	28.582	0.004	0.004	0.000	0.000	0.000	0.000
246	A	246	ALA	0	0.024	0.020	25.998	0.012	0.012	0.000	0.000	0.000	0.000
247	A	247	PRO	0	0.010	0.015	24.708	-0.014	-0.014	0.000	0.000	0.000	0.000
248	A	248	VAL	0	0.004	-0.005	20.329	-0.007	-0.007	0.000	0.000	0.000	0.000
249	A	249	ARG	1	0.799	0.887	19.731	0.132	0.132	0.000	0.000	0.000	0.000
250	A	250	TRP	0	0.018	0.003	14.561	-0.012	-0.012	0.000	0.000	0.000	0.000
251	A	251	VAL	0	0.008	0.007	15.538	-0.042	-0.042	0.000	0.000	0.000	0.000
252	A	252	GLU	-1	-0.859	-0.922	15.278	-0.162	-0.162	0.000	0.000	0.000	0.000
253	A	253	ILE	0	0.014	0.024	12.347	0.006	0.006	0.000	0.000	0.000	0.000
254	A	254	LEU	0	0.007	0.008	11.002	-0.067	-0.067	0.000	0.000	0.000	0.000
255	A	255	ARG	1	0.911	0.954	10.363	0.156	0.156	0.000	0.000	0.000	0.000
256	A	256	ASP	-1	-0.802	-0.844	10.560	-0.155	-0.155	0.000	0.000	0.000	0.000
257	A	257	MET	0	-0.001	-0.009	7.129	-0.058	-0.058	0.000	0.000	0.000	0.000
258	A	258	GLU	-1	-0.916	-0.963	6.156	-0.374	-0.374	0.000	0.000	0.000	0.000
259	A	259	ALA	0	-0.036	-0.015	7.378	0.187	0.187	0.000	0.000	0.000	0.000
260	A	260	ARG	1	0.763	0.865	4.941	0.329	0.329	0.000	0.000	0.000	0.000
261	A	261	GLY	0	-0.001	0.006	3.715	-0.622	-0.203	0.007	-0.168	-0.258	-0.001
262	A	262	VAL	0	-0.082	-0.034	2.594	-1.082	0.125	0.418	-0.448	-1.178	-0.001
263	A	263	LYS	1	1.011	1.000	3.523	-1.256	-0.988	0.008	0.099	-0.374	0.000
264	A	264	ARG	1	0.792	0.890	2.375	5.078	6.153	0.182	-0.487	-0.770	0.002
265	A	265	PHE	0	0.011	-0.006	6.072	-0.828	-0.828	0.000	0.000	0.000	0.000
266	A	266	LEU	0	0.019	0.005	7.314	0.187	0.187	0.000	0.000	0.000	0.000
267	A	267	GLU	-1	-0.759	-0.855	10.197	-0.546	-0.546	0.000	0.000	0.000	0.000
268	A	268	PHE	0	-0.011	-0.010	9.481	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	269	GLY	0	0.004	-0.004	15.196	0.067	0.067	0.000	0.000	0.000	0.000
270	A	270	SER	0	-0.061	-0.061	18.869	0.039	0.039	0.000	0.000	0.000	0.000
271	A	271	GLY	0	0.016	0.024	20.727	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	272	GLU	-1	-0.814	-0.898	18.338	-0.591	-0.591	0.000	0.000	0.000	0.000
273	A	273	VAL	0	0.005	0.014	19.785	0.006	0.006	0.000	0.000	0.000	0.000
274	A	274	LEU	0	-0.037	-0.024	15.864	0.025	0.025	0.000	0.000	0.000	0.000
275	A	275	LYS	1	0.841	0.913	15.129	0.581	0.581	0.000	0.000	0.000	0.000
276	A	276	GLY	0	0.008	0.004	16.207	0.028	0.028	0.000	0.000	0.000	0.000
277	A	277	LEU	0	-0.073	-0.039	17.150	0.046	0.046	0.000	0.000	0.000	0.000
278	A	278	VAL	0	0.018	0.019	11.403	0.053	0.053	0.000	0.000	0.000	0.000
279	A	279	LEU	0	0.036	0.028	14.253	0.065	0.065	0.000	0.000	0.000	0.000
280	A	280	ARG	1	0.877	0.953	16.134	0.353	0.353	0.000	0.000	0.000	0.000
281	A	281	THR	0	-0.007	-0.024	14.921	0.073	0.073	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.039	-0.002	9.924	0.054	0.054	0.000	0.000	0.000	0.000
283	A	283	LYS	1	0.792	0.881	13.466	0.222	0.222	0.000	0.000	0.000	0.000
284	A	284	GLU	-1	-0.895	-0.940	11.582	0.001	0.001	0.000	0.000	0.000	0.000
285	A	285	ALA	0	-0.047	-0.025	9.390	0.047	0.047	0.000	0.000	0.000	0.000
286	A	286	GLU	-1	-0.827	-0.907	7.746	-1.288	-1.288	0.000	0.000	0.000	0.000
287	A	287	ALA	0	-0.004	-0.017	9.765	-0.266	-0.266	0.000	0.000	0.000	0.000
288	A	288	LEU	0	-0.024	-0.009	9.589	0.167	0.167	0.000	0.000	0.000	0.000
289	A	289	SER	0	0.001	-0.027	12.887	-0.108	-0.108	0.000	0.000	0.000	0.000
290	A	290	VAL	0	-0.020	0.004	12.151	0.093	0.093	0.000	0.000	0.000	0.000
291	A	291	GLN	0	0.002	-0.007	15.292	0.087	0.087	0.000	0.000	0.000	0.000
292	A	292	ASP	-1	-0.838	-0.886	18.496	-0.455	-0.455	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.050	0.010	18.158	-0.069	-0.069	0.000	0.000	0.000	0.000
294	A	294	ASP	-1	-0.881	-0.928	17.666	-0.465	-0.465	0.000	0.000	0.000	0.000
295	A	295	SER	0	-0.007	-0.039	15.849	-0.075	-0.075	0.000	0.000	0.000	0.000
296	A	296	LEU	0	-0.025	-0.007	13.348	-0.144	-0.144	0.000	0.000	0.000	0.000
297	A	297	ARG	1	0.902	0.954	12.885	0.524	0.524	0.000	0.000	0.000	0.000
298	A	298	LYS	1	0.875	0.920	12.574	0.597	0.597	0.000	0.000	0.000	0.000
299	A	299	ALA	0	0.022	0.006	9.651	-0.096	-0.096	0.000	0.000	0.000	0.000
300	A	300	LEU	0	-0.054	-0.017	8.026	-0.453	-0.453	0.000	0.000	0.000	0.000
301	A	301	GLU	-1	-0.844	-0.910	8.557	-0.822	-0.822	0.000	0.000	0.000	0.000
302	A	302	VAL	0	-0.039	-0.014	6.698	0.103	0.103	0.000	0.000	0.000	0.000
303	A	303	GLU	-1	-0.843	-0.907	1.955	-20.051	-19.755	7.562	-4.108	-3.750	-0.056
304	A	304	ARG	1	0.831	0.879	4.874	1.225	1.308	-0.001	-0.001	-0.080	0.000
305	A	305	ALA	0	0.003	0.026	8.020	0.203	0.203	0.000	0.000	0.000	0.000

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