FMO DATABASE

FMODB ID: 6YZ9Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4473554.319222
FMO2-HF: Nuclear repulsion	4357558.073065
FMO2-HF: Total energy	-115996.246157
FMO2-MP2: Total energy	-116338.730855

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.
-17.206	-8.488	4.614	-4.848	-8.484	-0.033

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 : -0.048 / q_NPA : -0.029

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	0.023	0.017	3.789	-0.217	1.785	-0.025	-1.003	-0.974	0.001
4	A	4	ALA	0	-0.006	-0.007	6.382	-0.009	-0.009	0.000	0.000	0.000	0.000
5	A	5	LEU	0	-0.052	-0.028	9.461	0.234	0.234	0.000	0.000	0.000	0.000
6	A	6	PHE	0	0.012	-0.001	12.764	-0.009	-0.009	0.000	0.000	0.000	0.000
7	A	7	PRO	0	0.035	0.008	16.235	0.047	0.047	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.042	0.026	19.486	0.018	0.018	0.000	0.000	0.000	0.000
9	A	9	GLN	0	-0.001	-0.024	22.514	0.004	0.004	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.027	-0.003	25.926	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.031	-0.010	21.658	0.010	0.010	0.000	0.000	0.000	0.000
12	A	12	HIS	0	-0.008	0.006	24.281	-0.034	-0.034	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.958	0.967	23.833	0.329	0.329	0.000	0.000	0.000	0.000
14	A	14	VAL	0	0.022	0.015	28.128	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.078	-0.049	28.961	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	16	MET	0	-0.067	-0.010	24.065	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.056	0.011	22.626	0.013	0.013	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.882	0.952	23.674	0.220	0.220	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.066	0.032	23.604	0.002	0.002	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.012	-0.008	18.388	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	21	TYR	0	-0.074	-0.049	21.953	0.004	0.004	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.948	-0.985	24.589	-0.229	-0.229	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.049	-0.016	22.368	0.010	0.010	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.062	-0.045	19.488	-0.024	-0.024	0.000	0.000	0.000	0.000
25	A	25	PRO	0	0.026	0.009	21.615	0.013	0.013	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.002	0.005	18.709	0.018	0.018	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.021	-0.012	19.892	0.009	0.009	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.838	0.890	21.101	0.222	0.222	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.908	-0.950	23.160	-0.181	-0.181	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.064	-0.029	19.755	0.015	0.015	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.027	-0.008	23.214	0.016	0.016	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.753	-0.818	25.594	-0.184	-0.184	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.801	0.870	23.292	0.208	0.208	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.012	-0.016	25.942	0.012	0.012	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.822	-0.895	27.954	-0.152	-0.152	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.022	-0.019	31.224	0.011	0.011	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.054	-0.020	29.870	0.010	0.010	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.098	-0.051	30.026	0.010	0.010	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.025	0.016	33.079	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	40	GLY	0	-0.025	-0.022	35.218	0.004	0.004	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.006	-0.007	28.365	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.022	0.000	28.430	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.842	0.920	31.281	0.134	0.134	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.001	0.003	32.962	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	45	MET	0	-0.007	0.016	27.154	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	46	TRP	0	-0.042	-0.013	26.958	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.820	-0.899	31.482	-0.145	-0.145	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.025	0.031	34.033	0.008	0.008	0.000	0.000	0.000	0.000
49	A	49	PRO	0	0.035	-0.037	35.488	0.005	0.005	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.810	-0.899	31.948	-0.209	-0.209	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.930	-0.946	34.521	-0.146	-0.146	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.010	-0.002	36.585	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.044	-0.013	29.446	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	THR	0	0.015	-0.016	32.026	-0.013	-0.013	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.007	0.034	33.174	0.001	0.001	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.003	0.014	31.210	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.913	-0.966	31.266	-0.135	-0.135	0.000	0.000	0.000	0.000
58	A	58	ASN	0	-0.036	-0.025	32.101	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	GLN	0	0.027	-0.003	28.081	-0.025	-0.025	0.000	0.000	0.000	0.000
60	A	60	GLN	0	0.030	0.002	26.630	-0.021	-0.021	0.000	0.000	0.000	0.000
61	A	61	PRO	0	0.017	0.007	25.641	-0.020	-0.020	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.053	0.016	25.761	-0.015	-0.015	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.004	-0.015	22.647	-0.022	-0.022	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.031	0.002	21.202	-0.040	-0.040	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.023	0.005	20.823	-0.029	-0.029	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.012	0.008	21.535	-0.020	-0.020	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.017	0.002	17.768	-0.045	-0.045	0.000	0.000	0.000	0.000
68	A	68	TYR	0	0.050	0.008	16.494	-0.064	-0.064	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.014	0.011	17.205	-0.027	-0.027	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.012	0.002	16.199	-0.020	-0.020	0.000	0.000	0.000	0.000
71	A	71	TYR	0	-0.041	-0.015	9.470	0.014	0.014	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.924	0.952	13.180	0.318	0.318	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.035	0.032	15.594	0.003	0.003	0.000	0.000	0.000	0.000
74	A	74	PHE	0	-0.001	-0.013	7.315	0.033	0.033	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.045	-0.014	9.816	-0.036	-0.036	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.813	-0.880	12.326	-0.350	-0.350	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.093	-0.040	14.121	0.047	0.047	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.010	-0.008	12.561	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.012	-0.001	8.786	-0.126	-0.126	0.000	0.000	0.000	0.000
80	A	80	LYN	0	0.022	0.027	5.448	0.311	0.311	0.000	0.000	0.000	0.000
81	A	81	PRO	0	-0.029	-0.007	6.535	-0.325	-0.325	0.000	0.000	0.000	0.000
82	A	82	PRO	0	-0.005	0.017	4.863	-0.140	-0.140	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.014	-0.005	2.452	-0.193	0.427	1.377	-0.578	-1.419	0.000
84	A	84	LEU	0	-0.017	-0.011	4.402	-0.031	0.216	0.000	-0.043	-0.204	0.000
85	A	85	ALA	0	0.035	0.017	6.595	-0.343	-0.343	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.029	0.020	9.850	0.145	0.145	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.024	-0.002	12.817	-0.076	-0.076	0.000	0.000	0.000	0.000
88	A	88	HIS	0	-0.023	0.002	16.211	0.046	0.046	0.000	0.000	0.000	0.000
89	A	89	SER	0	0.042	-0.014	19.059	0.011	0.011	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.024	0.002	21.463	0.001	0.001	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.073	0.031	18.904	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.841	-0.900	17.150	-0.267	-0.267	0.000	0.000	0.000	0.000
93	A	93	TRP	0	0.034	0.003	18.012	0.008	0.008	0.000	0.000	0.000	0.000
94	A	94	THR	0	0.012	0.008	17.430	0.021	0.021	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.003	0.014	13.839	-0.023	-0.023	0.000	0.000	0.000	0.000
96	A	96	HIS	0	0.076	0.040	15.217	0.004	0.004	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.030	0.006	17.418	0.025	0.025	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.051	-0.030	13.482	0.011	0.011	0.000	0.000	0.000	0.000
99	A	99	ALA	0	-0.049	-0.016	13.733	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	GLY	0	-0.007	0.006	14.622	0.063	0.063	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.052	-0.040	17.569	0.034	0.034	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.005	-0.005	19.645	0.022	0.022	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.907	-0.945	21.642	-0.139	-0.139	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.004	-0.012	21.975	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.764	-0.863	23.785	-0.177	-0.177	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.807	-0.890	27.085	-0.113	-0.113	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.007	0.001	23.757	0.003	0.003	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.019	-0.006	25.127	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.895	0.929	27.451	0.131	0.131	0.000	0.000	0.000	0.000
110	A	110	LEU	0	0.024	0.013	27.260	0.005	0.005	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.021	-0.008	24.879	0.003	0.003	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.920	0.971	28.301	0.149	0.149	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.021	0.000	31.576	0.005	0.005	0.000	0.000	0.000	0.000
114	A	114	ARG	1	0.829	0.906	24.835	0.200	0.200	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.011	-0.015	30.811	0.004	0.004	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.899	0.948	31.789	0.105	0.105	0.000	0.000	0.000	0.000
117	A	117	TYR	0	-0.126	-0.100	33.751	0.007	0.007	0.000	0.000	0.000	0.000
118	A	118	MET	0	-0.030	-0.016	27.836	0.001	0.001	0.000	0.000	0.000	0.000
119	A	119	GLN	0	-0.015	0.001	33.908	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.834	-0.891	36.319	-0.088	-0.088	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.044	-0.002	36.579	0.006	0.006	0.000	0.000	0.000	0.000
122	A	122	VAL	0	-0.016	-0.019	37.741	0.006	0.006	0.000	0.000	0.000	0.000
123	A	123	PRO	0	0.013	0.024	40.209	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	124	VAL	0	0.043	0.007	41.631	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.008	0.009	41.993	0.004	0.004	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.920	-0.969	42.842	-0.066	-0.066	0.000	0.000	0.000	0.000
127	A	127	GLY	0	-0.015	-0.008	38.646	0.002	0.002	0.000	0.000	0.000	0.000
128	A	128	ALA	0	-0.018	-0.004	37.044	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	MET	0	-0.005	0.013	28.917	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.006	0.004	32.497	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	ALA	0	-0.011	0.003	28.785	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.017	0.005	29.421	0.008	0.008	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.037	-0.034	26.959	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.907	0.948	28.270	0.125	0.125	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.059	0.031	29.049	0.009	0.009	0.000	0.000	0.000	0.000
136	A	136	PRO	0	0.024	0.024	27.060	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	137	LEU	0	0.032	0.019	24.250	0.002	0.002	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.843	-0.936	27.188	-0.059	-0.059	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.895	-0.942	29.846	-0.049	-0.049	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.041	-0.026	28.505	0.001	0.001	0.000	0.000	0.000	0.000
141	A	141	GLN	0	-0.025	-0.025	27.831	0.006	0.006	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.967	0.993	32.417	0.033	0.033	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.060	-0.031	35.282	0.003	0.003	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.004	-0.002	32.639	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.897	-0.937	36.479	-0.033	-0.033	0.000	0.000	0.000	0.000
146	A	146	GLY	0	-0.052	-0.026	38.235	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.069	-0.020	38.940	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.909	-0.947	39.397	-0.044	-0.044	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.036	-0.029	39.165	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	150	VAL	0	-0.023	-0.013	35.067	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.789	-0.867	31.901	-0.079	-0.079	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.006	-0.013	26.513	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.062	0.045	27.821	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	ASN	0	-0.083	-0.058	23.389	-0.022	-0.022	0.000	0.000	0.000	0.000
155	A	155	LEU	0	0.060	0.031	21.096	0.013	0.013	0.000	0.000	0.000	0.000
156	A	156	ASN	0	0.010	0.006	19.996	-0.035	-0.035	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.047	-0.002	18.916	-0.038	-0.038	0.000	0.000	0.000	0.000
158	A	158	PRO	0	-0.034	-0.002	18.868	0.022	0.022	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.888	-0.949	21.870	-0.107	-0.107	0.000	0.000	0.000	0.000
160	A	160	GLN	0	0.017	0.003	22.694	-0.015	-0.015	0.000	0.000	0.000	0.000
161	A	161	THR	0	0.009	0.010	23.833	-0.015	-0.015	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.024	0.000	26.201	0.005	0.005	0.000	0.000	0.000	0.000
163	A	163	ILE	0	0.013	0.021	28.183	0.003	0.003	0.000	0.000	0.000	0.000
164	A	164	SER	0	-0.008	-0.026	31.156	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.072	0.042	33.420	0.004	0.004	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.962	0.970	36.315	0.063	0.063	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.837	0.909	39.852	0.075	0.075	0.000	0.000	0.000	0.000
168	A	168	GLN	0	0.055	0.016	40.916	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	169	ALA	0	0.037	0.033	39.763	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.026	-0.013	35.906	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.869	-0.933	38.368	-0.077	-0.077	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.764	-0.879	41.009	-0.052	-0.052	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.013	0.007	36.616	0.002	0.002	0.000	0.000	0.000	0.000
174	A	174	ALA	0	-0.052	-0.037	37.319	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.967	-0.980	38.331	-0.061	-0.061	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.832	0.917	39.214	0.053	0.053	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.017	-0.018	33.663	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.919	0.967	36.999	0.082	0.082	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.960	-0.963	38.840	-0.047	-0.047	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.863	0.928	36.210	0.054	0.054	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.882	0.935	36.570	0.061	0.061	0.000	0.000	0.000	0.000
182	A	182	ALA	0	0.026	0.039	33.103	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.856	0.922	32.409	0.103	0.103	0.000	0.000	0.000	0.000
184	A	184	VAL	0	0.030	0.009	32.671	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.039	-0.020	32.541	0.004	0.004	0.000	0.000	0.000	0.000
186	A	186	PHE	0	0.018	0.010	33.294	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.002	-0.002	29.261	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	188	PRO	0	0.002	0.015	32.294	0.008	0.008	0.000	0.000	0.000	0.000
189	A	189	VAL	0	-0.017	-0.024	31.604	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	190	SER	0	0.027	0.010	34.974	0.004	0.004	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.017	0.017	34.034	0.007	0.007	0.000	0.000	0.000	0.000
192	A	192	PRO	0	-0.011	0.010	33.672	-0.009	-0.009	0.000	0.000	0.000	0.000
193	A	193	PHE	0	0.072	-0.004	28.932	0.004	0.004	0.000	0.000	0.000	0.000
194	A	194	HIS	0	-0.013	0.025	24.695	-0.016	-0.016	0.000	0.000	0.000	0.000
195	A	195	SER	0	0.079	0.042	28.889	0.006	0.006	0.000	0.000	0.000	0.000
196	A	196	SER	0	-0.024	-0.045	32.104	0.001	0.001	0.000	0.000	0.000	0.000
197	A	197	LEU	0	-0.040	-0.027	34.424	0.005	0.005	0.000	0.000	0.000	0.000
198	A	198	MET	0	-0.033	0.007	31.502	0.001	0.001	0.000	0.000	0.000	0.000
199	A	199	ALA	0	-0.013	-0.017	33.992	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	PRO	0	-0.029	-0.022	35.110	0.002	0.002	0.000	0.000	0.000	0.000
201	A	201	ALA	0	0.034	0.019	33.261	0.001	0.001	0.000	0.000	0.000	0.000
202	A	202	ARG	1	0.919	0.968	30.269	0.077	0.077	0.000	0.000	0.000	0.000
203	A	203	LYS	1	0.909	0.943	32.501	0.059	0.059	0.000	0.000	0.000	0.000
204	A	204	ARG	1	0.915	0.945	35.454	0.087	0.087	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.015	0.014	28.378	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	206	ALA	0	-0.043	-0.028	31.644	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.935	-0.965	32.680	-0.060	-0.060	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.819	-0.894	33.023	-0.090	-0.090	0.000	0.000	0.000	0.000
209	A	209	LEU	0	-0.039	-0.036	26.363	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	210	ALA	0	-0.019	-0.008	30.055	0.002	0.002	0.000	0.000	0.000	0.000
211	A	211	GLN	0	-0.055	-0.016	32.386	0.006	0.006	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.001	0.010	27.067	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	213	PRO	0	-0.008	0.018	27.847	0.006	0.006	0.000	0.000	0.000	0.000
214	A	214	LEU	0	0.010	0.008	23.051	-0.014	-0.014	0.000	0.000	0.000	0.000
215	A	215	ARG	1	0.911	0.954	21.409	0.088	0.088	0.000	0.000	0.000	0.000
216	A	216	ARG	1	0.887	0.927	17.098	-0.067	-0.067	0.000	0.000	0.000	0.000
217	A	217	PRO	0	-0.020	0.017	14.157	0.000	0.000	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.924	0.953	9.712	0.024	0.024	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.017	-0.015	8.757	0.079	0.079	0.000	0.000	0.000	0.000
220	A	220	PRO	0	0.030	0.014	8.306	-0.071	-0.071	0.000	0.000	0.000	0.000
221	A	221	VAL	0	-0.003	0.001	10.025	-0.135	-0.135	0.000	0.000	0.000	0.000
222	A	222	TYR	0	-0.053	-0.069	8.583	0.022	0.022	0.000	0.000	0.000	0.000
223	A	223	SER	0	0.001	0.019	13.544	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	224	ASN	0	-0.060	-0.058	17.283	0.002	0.002	0.000	0.000	0.000	0.000
225	A	225	VAL	0	0.031	0.043	19.039	0.009	0.009	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.024	-0.045	17.977	0.003	0.003	0.000	0.000	0.000	0.000
227	A	227	ALA	0	-0.024	-0.013	16.167	0.016	0.016	0.000	0.000	0.000	0.000
228	A	228	ARG	1	0.953	0.966	13.527	0.003	0.003	0.000	0.000	0.000	0.000
229	A	229	PRO	0	-0.015	0.003	10.279	-0.015	-0.015	0.000	0.000	0.000	0.000
230	A	230	GLU	-1	-0.857	-0.917	12.797	-0.011	-0.011	0.000	0.000	0.000	0.000
231	A	231	GLU	-1	-0.894	-0.974	12.568	0.117	0.117	0.000	0.000	0.000	0.000
232	A	232	ASP	-1	-0.867	-0.942	16.454	0.027	0.027	0.000	0.000	0.000	0.000
233	A	233	PRO	0	0.050	0.024	20.224	-0.016	-0.016	0.000	0.000	0.000	0.000
234	A	234	GLU	-1	-0.745	-0.838	22.223	-0.058	-0.058	0.000	0.000	0.000	0.000
235	A	235	ARG	1	0.871	0.948	21.524	0.043	0.043	0.000	0.000	0.000	0.000
236	A	236	ILE	0	-0.002	-0.008	17.367	-0.013	-0.013	0.000	0.000	0.000	0.000
237	A	237	ARG	1	0.772	0.841	21.502	0.048	0.048	0.000	0.000	0.000	0.000
238	A	238	ALA	0	-0.033	-0.018	24.985	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	239	LEU	0	0.008	-0.006	19.936	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	240	LEU	0	-0.007	0.011	20.701	-0.013	-0.013	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.022	-0.004	23.800	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.909	-0.965	25.394	-0.071	-0.071	0.000	0.000	0.000	0.000
243	A	243	GLN	0	-0.025	-0.041	20.676	0.011	0.011	0.000	0.000	0.000	0.000
244	A	244	ILE	0	-0.037	-0.015	24.724	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	245	THR	0	-0.041	-0.012	27.842	0.003	0.003	0.000	0.000	0.000	0.000
246	A	246	ALA	0	-0.009	0.020	25.357	0.009	0.009	0.000	0.000	0.000	0.000
247	A	247	PRO	0	0.024	0.010	24.736	-0.013	-0.013	0.000	0.000	0.000	0.000
248	A	248	VAL	0	-0.010	-0.013	20.006	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	249	ARG	1	0.802	0.888	19.229	0.101	0.101	0.000	0.000	0.000	0.000
250	A	250	TRP	0	0.020	-0.001	14.299	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	251	VAL	0	-0.003	0.004	15.360	-0.038	-0.038	0.000	0.000	0.000	0.000
252	A	252	GLU	-1	-0.848	-0.925	14.973	-0.139	-0.139	0.000	0.000	0.000	0.000
253	A	253	ILE	0	0.016	0.035	11.982	0.008	0.008	0.000	0.000	0.000	0.000
254	A	254	LEU	0	-0.001	0.007	10.803	-0.062	-0.062	0.000	0.000	0.000	0.000
255	A	255	ARG	1	0.917	0.948	9.988	0.143	0.143	0.000	0.000	0.000	0.000
256	A	256	ASP	-1	-0.817	-0.867	10.255	-0.105	-0.105	0.000	0.000	0.000	0.000
257	A	257	MET	0	-0.028	-0.020	6.581	-0.061	-0.061	0.000	0.000	0.000	0.000
258	A	258	GLU	-1	-0.908	-0.958	5.648	-0.379	-0.379	0.000	0.000	0.000	0.000
259	A	259	ALA	0	-0.027	-0.002	6.983	0.205	0.205	0.000	0.000	0.000	0.000
260	A	260	ARG	1	0.792	0.898	4.705	0.186	0.265	-0.001	-0.002	-0.076	0.000
261	A	261	GLY	0	0.005	0.004	3.874	-0.421	-0.018	0.005	-0.147	-0.261	-0.001
262	A	262	VAL	0	-0.085	-0.030	2.329	-1.149	-0.082	2.005	-0.893	-2.179	0.000
263	A	263	LYS	1	1.020	1.002	3.148	-0.432	-0.570	0.043	0.541	-0.446	0.000
264	A	264	ARG	1	0.794	0.887	2.706	4.842	5.585	0.042	-0.230	-0.555	0.000
265	A	265	PHE	0	0.002	-0.017	5.979	-0.757	-0.757	0.000	0.000	0.000	0.000
266	A	266	LEU	0	0.019	0.017	7.327	0.239	0.239	0.000	0.000	0.000	0.000
267	A	267	GLU	-1	-0.763	-0.881	10.062	-0.523	-0.523	0.000	0.000	0.000	0.000
268	A	268	PHE	0	0.014	-0.003	9.301	0.053	0.053	0.000	0.000	0.000	0.000
269	A	269	GLY	0	-0.008	0.000	14.911	0.062	0.062	0.000	0.000	0.000	0.000
270	A	270	SER	0	-0.037	-0.035	18.582	0.037	0.037	0.000	0.000	0.000	0.000
271	A	271	GLY	0	-0.006	0.011	20.772	0.007	0.007	0.000	0.000	0.000	0.000
272	A	272	GLU	-1	-0.880	-0.936	18.786	-0.535	-0.535	0.000	0.000	0.000	0.000
273	A	273	VAL	0	0.001	-0.001	19.737	0.003	0.003	0.000	0.000	0.000	0.000
274	A	274	LEU	0	-0.016	-0.015	15.873	0.020	0.020	0.000	0.000	0.000	0.000
275	A	275	LYS	1	0.899	0.953	15.157	0.570	0.570	0.000	0.000	0.000	0.000
276	A	276	GLY	0	-0.004	-0.004	16.271	0.016	0.016	0.000	0.000	0.000	0.000
277	A	277	LEU	0	-0.084	-0.043	17.114	0.044	0.044	0.000	0.000	0.000	0.000
278	A	278	VAL	0	0.029	0.021	11.421	0.049	0.049	0.000	0.000	0.000	0.000
279	A	279	LEU	0	0.051	0.049	13.938	0.058	0.058	0.000	0.000	0.000	0.000
280	A	280	ARG	1	0.868	0.933	15.971	0.342	0.342	0.000	0.000	0.000	0.000
281	A	281	THR	0	-0.024	-0.034	14.711	0.075	0.075	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.056	-0.027	9.717	0.059	0.059	0.000	0.000	0.000	0.000
283	A	283	LYS	1	0.864	0.938	13.593	0.162	0.162	0.000	0.000	0.000	0.000
284	A	284	GLU	-1	-0.933	-0.958	11.969	-0.019	-0.019	0.000	0.000	0.000	0.000
285	A	285	ALA	0	-0.063	-0.018	9.698	0.006	0.006	0.000	0.000	0.000	0.000
286	A	286	GLU	-1	-0.824	-0.898	7.861	-1.276	-1.276	0.000	0.000	0.000	0.000
287	A	287	ALA	0	0.000	-0.017	9.670	-0.285	-0.285	0.000	0.000	0.000	0.000
288	A	288	LEU	0	-0.026	-0.016	9.500	0.160	0.160	0.000	0.000	0.000	0.000
289	A	289	SER	0	0.011	-0.003	12.756	-0.090	-0.090	0.000	0.000	0.000	0.000
290	A	290	VAL	0	-0.037	-0.016	11.806	0.041	0.041	0.000	0.000	0.000	0.000
291	A	291	GLN	0	0.036	-0.003	14.985	0.071	0.071	0.000	0.000	0.000	0.000
292	A	292	ASP	-1	-0.850	-0.898	18.407	-0.431	-0.431	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.049	0.012	18.214	-0.062	-0.062	0.000	0.000	0.000	0.000
294	A	294	ASP	-1	-0.875	-0.926	17.804	-0.450	-0.450	0.000	0.000	0.000	0.000
295	A	295	SER	0	-0.002	-0.030	15.751	-0.064	-0.064	0.000	0.000	0.000	0.000
296	A	296	LEU	0	-0.042	-0.017	13.367	-0.128	-0.128	0.000	0.000	0.000	0.000
297	A	297	ARG	1	0.942	0.956	12.999	0.457	0.457	0.000	0.000	0.000	0.000
298	A	298	LYS	1	0.880	0.939	12.497	0.681	0.681	0.000	0.000	0.000	0.000
299	A	299	ALA	0	0.002	-0.004	9.707	-0.108	-0.108	0.000	0.000	0.000	0.000
300	A	300	LEU	0	-0.037	-0.016	8.427	-0.360	-0.360	0.000	0.000	0.000	0.000
301	A	301	GLU	-1	-0.847	-0.899	8.990	-0.802	-0.802	0.000	0.000	0.000	0.000
302	A	302	VAL	0	-0.054	-0.028	7.110	0.044	0.044	0.000	0.000	0.000	0.000
303	A	303	GLU	-1	-0.859	-0.919	2.413	-17.042	-13.347	1.168	-2.493	-2.370	-0.033
304	A	304	ARG	1	0.839	0.889	5.473	0.947	0.947	0.000	0.000	0.000	0.000
305	A	305	ALA	0	0.010	0.025	8.215	0.124	0.124	0.000	0.000	0.000	0.000

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