FMO DATABASE

FMODB ID: 3999L

Calculation Name: 4FCU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4FCU

Chain ID: A

ChEMBL ID:

UniProt ID: A3M4Z0

Base Structure: X-ray

Registration Date: 2023-06-21

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	253
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3297540.271116
FMO2-HF: Nuclear repulsion	3197366.158233
FMO2-HF: Total energy	-100174.112883
FMO2-MP2: Total energy	-100464.640382

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.
-30.96	-22.294	21.213	-12.857	-17.019	-0.113

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 : -0.091 / q_NPA : -0.035

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	HIS	1	0.785	0.853	2.343	-2.923	-0.534	3.439	-1.800	-4.029	0.007
4	A	4	ILE	0	-0.004	0.009	5.622	0.310	0.310	0.000	0.000	0.000	0.000
5	A	5	VAL	0	0.019	-0.001	9.281	0.055	0.055	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.022	0.011	11.705	0.027	0.027	0.000	0.000	0.000	0.000
7	A	7	PRO	0	-0.027	-0.007	15.260	0.036	0.036	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.009	-0.001	17.875	0.003	0.003	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.833	0.913	20.979	0.088	0.088	0.000	0.000	0.000	0.000
10	A	10	PHE	0	0.047	0.018	24.250	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.027	-0.008	27.176	0.002	0.002	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.018	0.002	28.811	0.007	0.007	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.021	0.017	30.373	0.003	0.003	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.783	0.864	32.644	0.068	0.068	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.000	0.020	31.121	0.003	0.003	0.000	0.000	0.000	0.000
16	A	16	PRO	0	0.007	-0.007	31.769	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.022	0.004	29.773	0.000	0.000	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.790	0.870	26.567	0.102	0.102	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.038	0.017	23.669	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.013	-0.003	24.875	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.036	0.000	27.278	0.003	0.003	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.018	-0.002	28.430	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	23	ILE	0	0.020	0.012	26.414	0.004	0.004	0.000	0.000	0.000	0.000
24	A	24	HIS	0	-0.037	-0.027	28.946	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.931	-0.972	30.528	-0.085	-0.085	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.755	0.855	21.298	0.170	0.170	0.000	0.000	0.000	0.000
27	A	27	PRO	0	0.017	0.010	24.733	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	28	MET	0	0.000	0.014	24.141	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.007	-0.009	18.989	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.009	0.001	19.841	-0.025	-0.025	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.811	0.892	20.224	0.120	0.120	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.022	0.009	17.494	-0.015	-0.015	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.015	-0.009	14.908	-0.037	-0.037	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.807	-0.890	15.860	-0.270	-0.270	0.000	0.000	0.000	0.000
35	A	35	GLN	0	-0.031	-0.027	17.582	-0.020	-0.020	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.004	-0.012	13.271	-0.019	-0.019	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.853	0.920	12.676	0.230	0.230	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.883	0.966	13.568	0.215	0.215	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.063	-0.020	11.610	0.050	0.050	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.888	-0.939	11.677	-0.560	-0.560	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.007	0.000	8.116	0.049	0.049	0.000	0.000	0.000	0.000
42	A	42	PHE	0	-0.023	-0.022	5.815	0.116	0.116	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.820	-0.902	2.317	-13.513	-8.757	6.726	-5.071	-6.411	-0.058
44	A	44	ASP	-1	-0.885	-0.925	3.319	-1.599	-0.689	0.058	-0.378	-0.589	-0.003
45	A	45	LEU	0	0.003	0.001	5.702	0.011	0.011	0.000	0.000	0.000	0.000
46	A	46	CYS	0	-0.059	-0.008	8.924	0.123	0.123	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.038	0.013	11.172	-0.025	-0.025	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.007	0.007	14.663	0.034	0.034	0.000	0.000	0.000	0.000
49	A	49	THR	0	-0.018	-0.039	16.262	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.832	-0.920	19.925	-0.063	-0.063	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.853	-0.943	22.862	-0.072	-0.072	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.783	-0.913	22.551	-0.058	-0.058	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.930	0.998	24.862	0.055	0.055	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.013	-0.009	20.882	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.018	0.004	20.322	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.946	-0.975	20.897	-0.068	-0.068	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.018	-0.010	22.967	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	58	CYS	0	-0.022	-0.008	17.854	-0.014	-0.014	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.852	0.908	17.747	0.052	0.052	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.053	-0.009	19.228	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.825	-0.885	19.443	-0.154	-0.154	0.000	0.000	0.000	0.000
62	A	62	GLY	0	-0.061	-0.038	16.963	-0.023	-0.023	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.053	-0.020	13.984	-0.035	-0.035	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.827	-0.893	11.001	-0.073	-0.073	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.031	-0.018	12.986	-0.026	-0.026	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.010	-0.009	11.973	0.041	0.041	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.027	-0.019	15.197	-0.020	-0.020	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.028	-0.006	17.114	0.008	0.008	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.017	-0.051	19.607	0.005	0.005	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.013	-0.004	22.673	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.964	-0.982	25.695	-0.027	-0.027	0.000	0.000	0.000	0.000
72	A	72	HIS	0	-0.011	0.011	22.874	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	73	PRO	0	-0.009	-0.021	23.740	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.037	-0.008	21.666	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	75	GLY	0	-0.005	-0.020	20.057	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.029	-0.038	16.910	-0.028	-0.028	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.850	-0.948	16.761	-0.077	-0.077	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.899	0.955	17.498	0.115	0.115	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.007	0.012	12.780	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.013	-0.019	12.549	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.864	-0.907	13.604	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.002	-0.006	10.592	0.042	0.042	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.017	0.003	9.174	0.073	0.073	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.899	0.967	9.959	0.135	0.135	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.060	-0.030	12.738	0.070	0.070	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.833	0.896	7.709	-0.025	-0.025	0.000	0.000	0.000	0.000
87	A	87	GLY	0	-0.036	0.003	8.430	0.305	0.305	0.000	0.000	0.000	0.000
88	A	88	TRP	0	-0.019	-0.018	4.678	-0.660	-0.260	0.004	-0.053	-0.350	0.000
89	A	89	ASP	-1	-0.831	-0.912	4.654	-0.662	-0.553	-0.001	-0.005	-0.102	0.000
90	A	90	ALA	0	0.001	-0.011	5.778	-0.564	-0.564	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.934	-0.971	5.651	0.160	0.160	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.825	-0.882	1.902	-12.500	-12.844	10.983	-5.413	-5.227	-0.059
93	A	93	ILE	0	-0.064	-0.045	3.437	1.519	2.025	0.005	-0.126	-0.384	0.000
94	A	94	ILE	0	0.006	0.007	5.794	-0.724	-0.784	-0.001	-0.011	0.073	0.000
95	A	95	VAL	0	-0.016	-0.009	8.345	0.227	0.227	0.000	0.000	0.000	0.000
96	A	96	ASN	0	-0.036	-0.016	11.146	-0.046	-0.046	0.000	0.000	0.000	0.000
97	A	97	VAL	0	0.024	0.010	13.494	0.035	0.035	0.000	0.000	0.000	0.000
98	A	98	GLN	0	0.038	0.011	15.775	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.046	0.019	18.988	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.889	-0.948	20.578	-0.130	-0.130	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.887	-0.953	20.578	-0.138	-0.138	0.000	0.000	0.000	0.000
102	A	102	PRO	0	-0.011	-0.016	20.902	-0.020	-0.020	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.001	0.000	22.449	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	104	LEU	0	0.003	0.016	16.976	0.008	0.008	0.000	0.000	0.000	0.000
105	A	105	PRO	0	0.041	0.027	19.592	-0.022	-0.022	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.080	0.030	16.062	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	107	GLN	0	-0.065	-0.052	15.744	-0.025	-0.025	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.004	0.006	17.183	0.013	0.013	0.000	0.000	0.000	0.000
109	A	109	VAL	0	0.010	0.013	11.890	0.009	0.009	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.024	-0.034	11.362	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	111	GLN	0	0.000	0.004	13.236	0.035	0.035	0.000	0.000	0.000	0.000
112	A	112	VAL	0	-0.019	-0.005	13.187	0.041	0.041	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.045	0.030	9.196	0.023	0.023	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.850	0.901	11.074	0.013	0.013	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.019	0.010	12.701	0.062	0.062	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.028	-0.002	9.657	0.030	0.030	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.035	-0.020	8.500	0.070	0.070	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.869	-0.905	11.224	0.174	0.174	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.747	0.863	14.486	-0.069	-0.069	0.000	0.000	0.000	0.000
120	A	120	PRO	0	0.058	0.019	13.327	-0.017	-0.017	0.000	0.000	0.000	0.000
121	A	121	ASN	0	-0.062	-0.041	14.351	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	122	CYS	0	-0.095	-0.024	15.765	-0.026	-0.026	0.000	0.000	0.000	0.000
123	A	123	SER	0	0.039	-0.017	13.362	0.033	0.033	0.000	0.000	0.000	0.000
124	A	124	MET	0	0.002	0.009	12.627	-0.038	-0.038	0.000	0.000	0.000	0.000
125	A	125	SER	0	-0.059	-0.036	14.088	0.030	0.030	0.000	0.000	0.000	0.000
126	A	126	THR	0	0.026	-0.009	15.819	-0.027	-0.027	0.000	0.000	0.000	0.000
127	A	127	LEU	0	0.022	0.012	18.324	0.018	0.018	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.075	-0.041	21.039	0.001	0.001	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.760	-0.864	24.827	-0.087	-0.087	0.000	0.000	0.000	0.000
130	A	130	PRO	0	-0.003	-0.007	27.696	0.003	0.003	0.000	0.000	0.000	0.000
131	A	131	ILE	0	-0.006	0.011	31.287	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	132	HIS	0	0.004	-0.013	34.002	0.005	0.005	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.041	0.024	37.360	0.002	0.002	0.000	0.000	0.000	0.000
134	A	134	LEU	0	0.013	-0.002	38.803	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.907	-0.964	40.763	-0.034	-0.034	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.951	-0.988	35.588	-0.054	-0.054	0.000	0.000	0.000	0.000
137	A	137	PHE	0	-0.011	-0.007	35.423	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	GLN	0	-0.023	-0.024	37.256	0.002	0.002	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.920	0.987	37.212	0.046	0.046	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.881	-0.936	36.019	-0.042	-0.042	0.000	0.000	0.000	0.000
141	A	141	SER	0	0.001	-0.010	33.871	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	142	ILE	0	-0.033	-0.002	31.749	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.009	-0.001	27.446	0.005	0.005	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.817	0.911	29.459	0.039	0.039	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.011	-0.008	25.283	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	VAL	0	-0.024	0.010	28.693	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	MET	0	0.044	0.021	25.875	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	148	SER	0	0.018	0.017	25.472	0.002	0.002	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.937	0.951	27.536	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	150	GLN	0	-0.032	-0.018	24.472	0.004	0.004	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.015	-0.012	21.017	0.014	0.014	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.747	-0.845	20.874	0.029	0.029	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.017	-0.002	22.315	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.077	-0.042	24.142	0.004	0.004	0.000	0.000	0.000	0.000
155	A	155	TYR	0	-0.028	-0.046	27.185	0.002	0.002	0.000	0.000	0.000	0.000
156	A	156	PHE	0	0.021	0.008	22.343	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	157	SER	0	-0.020	-0.049	28.188	0.003	0.003	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.868	0.930	30.042	0.051	0.051	0.000	0.000	0.000	0.000
159	A	159	ALA	0	-0.008	0.004	33.729	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	THR	0	-0.022	-0.007	35.327	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.045	0.011	31.642	0.004	0.004	0.000	0.000	0.000	0.000
162	A	162	PRO	0	0.045	-0.007	33.970	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	163	TYR	0	-0.026	-0.017	36.458	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.868	-0.940	40.107	-0.017	-0.017	0.000	0.000	0.000	0.000
165	A	165	ARG	1	0.904	0.935	42.653	0.009	0.009	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.896	-0.951	45.599	-0.011	-0.011	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.001	0.025	45.945	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.022	0.012	45.896	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.932	0.940	47.426	0.015	0.015	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.954	0.959	49.175	0.017	0.017	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.916	-0.941	52.001	-0.017	-0.017	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.957	-0.985	50.711	-0.022	-0.022	0.000	0.000	0.000	0.000
173	A	173	PRO	0	-0.081	-0.029	46.394	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	THR	0	0.033	0.019	44.885	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.054	-0.026	37.483	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	HIS	0	0.010	0.015	36.468	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	THR	0	0.020	-0.015	37.274	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	GLN	0	-0.059	-0.022	34.134	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.027	0.028	34.062	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	PHE	0	0.005	-0.007	28.723	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.888	0.921	27.398	0.088	0.088	0.000	0.000	0.000	0.000
182	A	182	HIS	0	-0.040	-0.008	21.313	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.027	-0.006	22.368	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.023	0.015	21.667	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.022	-0.002	15.507	-0.016	-0.016	0.000	0.000	0.000	0.000
186	A	186	TYR	0	-0.032	-0.046	15.613	0.037	0.037	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.036	0.023	10.652	-0.069	-0.069	0.000	0.000	0.000	0.000
188	A	188	TYR	0	-0.011	-0.015	10.810	0.113	0.113	0.000	0.000	0.000	0.000
189	A	189	ARG	1	0.923	0.966	7.991	-0.352	-0.352	0.000	0.000	0.000	0.000
190	A	190	VAL	0	-0.001	-0.005	6.532	0.139	0.139	0.000	0.000	0.000	0.000
191	A	191	SER	0	0.032	0.010	8.895	0.123	0.123	0.000	0.000	0.000	0.000
192	A	192	LEU	0	0.010	0.013	11.146	0.046	0.046	0.000	0.000	0.000	0.000
193	A	193	LEU	0	-0.006	-0.009	10.800	0.033	0.033	0.000	0.000	0.000	0.000
194	A	194	GLN	0	-0.011	0.005	10.779	0.031	0.031	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.817	-0.908	14.694	0.004	0.004	0.000	0.000	0.000	0.000
196	A	196	TYR	0	-0.029	-0.008	16.659	0.011	0.011	0.000	0.000	0.000	0.000
197	A	197	VAL	0	-0.055	-0.033	17.601	0.009	0.009	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.124	-0.065	19.388	0.014	0.014	0.000	0.000	0.000	0.000
199	A	199	TRP	0	-0.019	0.005	18.545	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.870	-0.929	23.669	-0.012	-0.012	0.000	0.000	0.000	0.000
201	A	201	MET	0	-0.013	0.001	26.173	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	202	GLY	0	0.022	0.013	26.919	0.005	0.005	0.000	0.000	0.000	0.000
203	A	203	LYS	1	0.782	0.851	28.324	0.012	0.012	0.000	0.000	0.000	0.000
204	A	204	LEU	0	0.022	-0.004	29.661	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.744	-0.830	25.117	-0.051	-0.051	0.000	0.000	0.000	0.000
206	A	206	LYS	1	0.900	0.954	28.677	0.017	0.017	0.000	0.000	0.000	0.000
207	A	207	LEU	0	-0.114	-0.049	31.408	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.693	-0.795	30.493	-0.036	-0.036	0.000	0.000	0.000	0.000
209	A	209	SER	0	-0.039	0.000	30.018	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.031	-0.017	26.484	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.693	-0.816	21.541	-0.099	-0.099	0.000	0.000	0.000	0.000
212	A	212	GLN	0	0.080	0.035	21.072	0.001	0.001	0.000	0.000	0.000	0.000
213	A	213	LEU	0	-0.032	-0.015	22.152	0.006	0.006	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.861	0.925	22.243	0.058	0.058	0.000	0.000	0.000	0.000
215	A	215	VAL	0	0.020	0.012	18.289	0.006	0.006	0.000	0.000	0.000	0.000
216	A	216	LEU	0	-0.045	-0.018	21.031	0.009	0.009	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.830	-0.929	23.662	-0.018	-0.018	0.000	0.000	0.000	0.000
218	A	218	ASN	0	-0.056	-0.020	22.276	0.010	0.010	0.000	0.000	0.000	0.000
219	A	219	GLY	0	-0.008	0.005	22.693	0.004	0.004	0.000	0.000	0.000	0.000
220	A	220	HIS	0	0.021	0.052	16.387	0.006	0.006	0.000	0.000	0.000	0.000
221	A	221	ARG	1	0.847	0.923	18.782	-0.016	-0.016	0.000	0.000	0.000	0.000
222	A	222	ILE	0	0.031	0.009	17.784	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	223	ALA	0	0.019	0.007	16.485	0.008	0.008	0.000	0.000	0.000	0.000
224	A	224	ILE	0	-0.032	-0.030	18.542	-0.020	-0.020	0.000	0.000	0.000	0.000
225	A	225	ALA	0	0.030	0.007	20.461	0.017	0.017	0.000	0.000	0.000	0.000
226	A	226	VAL	0	0.025	0.013	22.190	-0.010	-0.010	0.000	0.000	0.000	0.000
227	A	227	ALA	0	0.013	0.014	21.956	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	GLU	-1	-0.917	-0.948	19.651	-0.098	-0.098	0.000	0.000	0.000	0.000
229	A	229	ALA	0	0.005	0.000	22.968	0.002	0.002	0.000	0.000	0.000	0.000
230	A	230	ASN	0	-0.005	-0.010	24.376	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	LEU	0	0.039	0.021	21.062	-0.010	-0.010	0.000	0.000	0.000	0.000
232	A	232	PRO	0	-0.071	-0.032	23.912	0.010	0.010	0.000	0.000	0.000	0.000
233	A	233	PRO	0	0.001	-0.001	25.618	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	234	GLY	0	0.083	0.064	25.736	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	235	VAL	0	-0.057	-0.036	26.472	0.012	0.012	0.000	0.000	0.000	0.000
236	A	236	ASP	-1	-0.769	-0.861	28.076	-0.086	-0.086	0.000	0.000	0.000	0.000
237	A	237	THR	0	-0.055	-0.051	30.513	0.007	0.007	0.000	0.000	0.000	0.000
238	A	238	GLN	0	0.027	-0.012	33.373	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	239	ALA	0	0.041	0.025	35.435	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	240	ASP	-1	-0.796	-0.864	31.375	-0.082	-0.082	0.000	0.000	0.000	0.000
241	A	241	LEU	0	0.040	0.015	29.356	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	242	ASP	-1	-0.847	-0.906	32.600	-0.068	-0.068	0.000	0.000	0.000	0.000
243	A	243	ARG	1	0.827	0.905	30.878	0.086	0.086	0.000	0.000	0.000	0.000
244	A	244	LEU	0	-0.002	-0.011	28.040	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	ASN	0	-0.017	-0.022	31.992	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	246	ASN	0	-0.087	-0.046	34.030	0.005	0.005	0.000	0.000	0.000	0.000
247	A	247	MET	0	-0.073	-0.007	30.743	0.000	0.000	0.000	0.000	0.000	0.000
248	A	248	PRO	0	0.025	0.012	32.621	0.000	0.000	0.000	0.000	0.000	0.000
249	A	249	VAL	0	0.064	0.048	29.762	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.855	-0.948	28.894	-0.102	-0.102	0.000	0.000	0.000	0.000
251	A	251	SER	0	-0.111	-0.063	27.822	-0.007	-0.007	0.000	0.000	0.000	0.000
252	A	252	PHE	0	-0.019	-0.016	24.930	-0.010	-0.010	0.000	0.000	0.000	0.000
253	A	253	GLU	-1	-0.919	-0.928	23.921	-0.145	-0.145	0.000	0.000	0.000	0.000

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