FMO DATABASE

FMODB ID: 2JZZR

Calculation Name: 1P4X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1P4X

Chain ID: A

ChEMBL ID:

UniProt ID: P0C0R2

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	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	250
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3453427.594414
FMO2-HF: Nuclear repulsion	3349122.440076
FMO2-HF: Total energy	-104305.154338
FMO2-MP2: Total energy	-104610.82777

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.
-11.882	-4.805	8.877	-4.433	-11.519	-0.017

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 : -0.036 / q_NPA : -0.009

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	TYR	0	-0.031	-0.040	3.831	-1.808	0.370	-0.025	-1.147	-1.007	0.002
4	A	4	ASN	0	-0.073	-0.025	4.119	1.417	1.556	-0.001	-0.010	-0.128	0.000
5	A	5	ASN	0	0.071	0.033	7.791	-0.125	-0.125	0.000	0.000	0.000	0.000
6	A	6	HIS	0	-0.027	-0.029	11.182	-0.006	-0.006	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.718	-0.816	13.882	0.197	0.197	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.906	0.929	15.541	-0.110	-0.110	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.005	0.011	11.933	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.948	0.982	9.788	-0.505	-0.505	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.823	-0.905	12.579	0.191	0.191	0.000	0.000	0.000	0.000
12	A	12	PHE	0	-0.046	-0.016	14.081	-0.018	-0.018	0.000	0.000	0.000	0.000
13	A	13	ILE	0	-0.011	-0.001	8.970	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.002	0.004	11.102	-0.019	-0.019	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.028	0.010	13.473	-0.034	-0.034	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.818	-0.896	14.856	0.117	0.117	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.010	-0.008	12.369	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	18	TYR	0	-0.034	-0.041	14.313	-0.029	-0.029	0.000	0.000	0.000	0.000
19	A	19	MET	0	-0.003	0.000	16.670	-0.020	-0.020	0.000	0.000	0.000	0.000
20	A	20	PHE	0	-0.079	-0.024	15.493	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.819	0.869	13.600	0.007	0.007	0.000	0.000	0.000	0.000
22	A	22	PHE	0	0.051	0.028	17.824	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.920	0.950	21.208	-0.066	-0.066	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.915	0.956	17.024	0.046	0.046	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.952	0.982	21.488	0.039	0.039	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.056	0.031	23.195	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.889	0.947	25.703	-0.028	-0.028	0.000	0.000	0.000	0.000
28	A	28	PRO	0	-0.065	-0.043	25.766	0.002	0.002	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.899	-0.932	27.991	-0.017	-0.017	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.059	-0.014	30.223	0.001	0.001	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.875	-0.929	32.314	0.008	0.008	0.000	0.000	0.000	0.000
32	A	32	MET	0	-0.123	-0.018	34.198	0.002	0.002	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.023	-0.047	31.335	0.002	0.002	0.000	0.000	0.000	0.000
34	A	34	ILE	0	0.064	0.013	25.386	0.001	0.001	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.813	0.903	29.532	-0.042	-0.042	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.783	-0.871	31.310	0.027	0.027	0.000	0.000	0.000	0.000
37	A	37	PHE	0	0.075	0.027	31.215	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.025	0.003	27.632	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.024	-0.011	32.201	0.001	0.001	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.011	0.004	35.653	0.000	0.000	0.000	0.000	0.000	0.000
41	A	41	THR	0	0.018	0.003	31.961	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	42	TYR	0	-0.082	-0.079	34.816	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.045	-0.020	36.197	0.000	0.000	0.000	0.000	0.000	0.000
44	A	44	PHE	0	0.017	0.021	37.464	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	45	HIS	0	-0.016	-0.004	34.371	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	GLN	0	-0.007	-0.034	38.653	0.002	0.002	0.000	0.000	0.000	0.000
47	A	47	GLN	0	0.045	0.026	41.736	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.902	-0.926	45.370	0.027	0.027	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.033	-0.015	46.333	0.001	0.001	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.041	-0.038	48.281	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.068	0.045	42.186	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.036	0.022	44.945	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	53	PHE	0	0.031	-0.004	39.951	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	LYN	0	-0.003	-0.012	41.194	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.868	0.925	39.985	-0.035	-0.035	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.006	0.003	36.893	0.002	0.002	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.102	-0.071	36.393	0.002	0.002	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.014	0.002	35.515	0.002	0.002	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.777	-0.835	35.043	0.044	0.044	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.025	-0.005	31.990	0.003	0.003	0.000	0.000	0.000	0.000
61	A	61	CYS	0	-0.030	-0.028	26.979	0.000	0.000	0.000	0.000	0.000	0.000
62	A	62	TYR	0	-0.028	-0.017	28.897	0.003	0.003	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.931	0.962	30.159	-0.058	-0.058	0.000	0.000	0.000	0.000
64	A	64	GLN	0	0.087	0.036	33.497	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.009	-0.020	34.955	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.875	-0.914	31.723	0.051	0.051	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.052	0.023	34.323	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.001	0.001	37.038	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	69	GLN	0	0.041	0.003	38.268	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	70	HIS	0	0.028	0.006	34.359	0.001	0.001	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.038	0.043	38.657	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.937	0.971	41.447	-0.025	-0.025	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.000	0.011	38.986	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.033	0.010	38.300	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.016	-0.003	42.114	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.870	0.940	44.641	-0.016	-0.016	0.000	0.000	0.000	0.000
77	A	77	HIS	0	-0.038	-0.022	42.243	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	SER	0	0.030	0.013	45.207	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	TYR	0	0.027	0.016	40.258	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	80	ILE	0	0.008	0.007	42.910	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	SER	0	0.037	0.025	46.313	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.908	0.966	46.154	-0.023	-0.023	0.000	0.000	0.000	0.000
83	A	83	VAL	0	0.016	0.015	49.427	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.862	0.914	50.964	-0.018	-0.018	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.012	-0.003	51.038	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.992	0.977	52.968	-0.018	-0.018	0.000	0.000	0.000	0.000
87	A	87	ILE	0	0.050	0.041	53.753	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.774	-0.860	50.838	0.025	0.025	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.825	-0.902	52.096	0.019	0.019	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.827	0.901	49.101	-0.026	-0.026	0.000	0.000	0.000	0.000
91	A	91	ASN	0	-0.060	-0.038	47.847	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.054	-0.050	46.353	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	TYR	0	0.010	0.018	47.033	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	ILE	0	-0.034	-0.017	43.684	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	SER	0	-0.010	-0.005	47.039	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	ILE	0	0.003	-0.018	43.893	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	SER	0	0.020	0.013	48.159	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.835	-0.932	49.085	0.018	0.018	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.942	-0.963	49.244	0.012	0.012	0.000	0.000	0.000	0.000
100	A	100	GLN	0	-0.045	-0.026	46.970	0.000	0.000	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.890	0.932	43.018	-0.024	-0.024	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.861	-0.919	44.061	0.017	0.017	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.883	0.952	43.603	-0.015	-0.015	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.092	-0.061	39.815	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.060	0.036	39.638	0.001	0.001	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.890	-0.923	39.207	0.012	0.012	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.877	0.917	36.337	-0.015	-0.015	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.031	-0.029	34.475	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	THR	0	0.036	0.020	34.382	0.001	0.001	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.031	-0.013	33.854	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	111	PHE	0	-0.031	-0.024	28.331	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.764	-0.863	30.009	0.029	0.029	0.000	0.000	0.000	0.000
113	A	113	GLN	0	-0.045	-0.024	29.536	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	ILE	0	-0.022	-0.012	27.521	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	115	ILE	0	-0.022	-0.004	24.568	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.983	1.000	24.713	-0.012	-0.012	0.000	0.000	0.000	0.000
117	A	117	GLN	0	0.000	-0.013	25.177	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	118	PHE	0	-0.053	-0.016	18.898	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.042	0.002	20.630	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.024	0.007	20.387	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.034	-0.012	21.612	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.817	-0.867	16.586	-0.062	-0.062	0.000	0.000	0.000	0.000
123	A	123	GLN	0	0.003	0.020	12.010	-0.028	-0.028	0.000	0.000	0.000	0.000
124	A	124	SER	0	-0.039	-0.032	13.990	0.013	0.013	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.914	-0.945	9.679	0.314	0.314	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.046	-0.045	12.060	0.055	0.055	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.013	-0.005	14.479	-0.017	-0.017	0.000	0.000	0.000	0.000
128	A	128	MET	0	-0.043	-0.017	15.953	-0.020	-0.020	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.025	-0.005	16.690	-0.012	-0.012	0.000	0.000	0.000	0.000
130	A	130	PRO	0	0.007	0.036	19.258	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.837	0.904	21.539	-0.091	-0.091	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.864	-0.921	25.241	0.040	0.040	0.000	0.000	0.000	0.000
133	A	133	SER	0	0.011	-0.034	27.838	0.006	0.006	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.853	0.924	29.542	-0.041	-0.041	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.808	-0.902	24.717	0.076	0.076	0.000	0.000	0.000	0.000
136	A	136	PHE	0	-0.013	-0.025	23.787	0.008	0.008	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.044	-0.019	25.943	0.005	0.005	0.000	0.000	0.000	0.000
138	A	138	ASN	0	0.045	0.004	27.174	0.004	0.004	0.000	0.000	0.000	0.000
139	A	139	LEU	0	0.056	0.026	20.830	0.006	0.006	0.000	0.000	0.000	0.000
140	A	140	MET	0	-0.047	-0.020	22.689	0.009	0.009	0.000	0.000	0.000	0.000
141	A	141	MET	0	0.007	0.008	24.205	0.003	0.003	0.000	0.000	0.000	0.000
142	A	142	TYR	0	0.043	0.019	18.190	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	143	THR	0	-0.036	-0.022	19.112	0.006	0.006	0.000	0.000	0.000	0.000
144	A	144	MET	0	-0.076	-0.034	20.893	0.004	0.004	0.000	0.000	0.000	0.000
145	A	145	TYR	0	0.043	0.016	23.476	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	146	PHE	0	0.030	0.015	15.156	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.786	0.871	18.388	-0.128	-0.128	0.000	0.000	0.000	0.000
148	A	148	ASN	0	-0.056	-0.051	20.885	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	ILE	0	0.029	0.026	21.053	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	150	ILE	0	-0.013	0.005	16.962	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.891	0.953	20.459	-0.093	-0.093	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.907	0.971	23.058	-0.074	-0.074	0.000	0.000	0.000	0.000
153	A	153	HIS	0	0.004	-0.012	22.772	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.013	0.020	17.512	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	THR	0	0.016	0.005	20.888	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.035	0.001	14.784	0.004	0.004	0.000	0.000	0.000	0.000
157	A	157	SER	0	-0.022	-0.046	16.789	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	PHE	0	0.064	0.000	15.505	0.009	0.009	0.000	0.000	0.000	0.000
159	A	159	VAL	0	-0.031	-0.002	12.833	0.016	0.016	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.771	-0.849	11.699	0.243	0.243	0.000	0.000	0.000	0.000
161	A	161	PHE	0	0.051	0.026	11.429	0.020	0.020	0.000	0.000	0.000	0.000
162	A	162	THR	0	-0.014	-0.017	8.980	-0.013	-0.013	0.000	0.000	0.000	0.000
163	A	163	ILE	0	-0.019	-0.022	7.122	0.006	0.006	0.000	0.000	0.000	0.000
164	A	164	LEU	0	0.028	0.028	6.697	-0.029	-0.029	0.000	0.000	0.000	0.000
165	A	165	ALA	0	0.037	0.042	8.037	-0.079	-0.079	0.000	0.000	0.000	0.000
166	A	166	ILE	0	-0.016	-0.018	2.536	-0.565	-0.095	0.384	-0.127	-0.727	0.000
167	A	167	ILE	0	0.010	0.000	2.974	-1.083	-0.445	0.051	-0.164	-0.525	-0.001
168	A	168	THR	0	0.058	0.000	4.648	-0.120	-0.070	-0.001	-0.002	-0.046	0.000
169	A	169	SER	0	-0.063	-0.020	5.319	0.088	0.088	0.000	0.000	0.000	0.000
170	A	170	GLN	0	-0.069	-0.051	2.399	-1.702	-0.789	2.930	-0.985	-2.858	-0.011
171	A	171	ASN	0	-0.019	-0.002	5.544	0.025	0.025	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.919	0.959	8.651	0.019	0.019	0.000	0.000	0.000	0.000
173	A	173	ASN	0	-0.068	-0.022	5.839	0.010	0.010	0.000	0.000	0.000	0.000
174	A	174	ILE	0	-0.019	-0.007	6.383	0.004	0.004	0.000	0.000	0.000	0.000
175	A	175	VAL	0	0.007	0.006	2.418	-0.050	-1.356	4.684	-0.545	-2.833	0.000
176	A	176	LEU	0	-0.001	0.004	4.790	-0.068	0.045	-0.001	-0.015	-0.096	0.000
177	A	177	LEU	0	0.015	-0.008	5.615	0.746	0.746	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.921	0.950	7.541	0.642	0.642	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.834	-0.913	2.622	-2.086	-1.517	0.216	-0.195	-0.590	-0.001
180	A	180	LEU	0	0.000	0.010	3.494	-1.535	-0.120	0.315	-0.464	-1.265	0.000
181	A	181	ILE	0	-0.093	-0.084	4.475	-0.835	-0.898	0.005	0.101	-0.044	0.000
182	A	182	GLU	-1	-0.954	-0.955	6.259	-0.640	-0.640	0.000	0.000	0.000	0.000
183	A	183	THR	0	-0.033	-0.004	3.050	-3.367	-1.436	0.321	-0.875	-1.377	-0.006
184	A	184	ILE	0	-0.076	-0.030	5.380	-0.127	-0.097	-0.001	-0.005	-0.023	0.000
185	A	185	HIS	0	0.032	0.013	8.339	-0.098	-0.098	0.000	0.000	0.000	0.000
186	A	186	HIS	0	-0.035	-0.010	10.953	-0.075	-0.075	0.000	0.000	0.000	0.000
187	A	187	LYS	1	1.017	1.003	11.896	-0.043	-0.043	0.000	0.000	0.000	0.000
188	A	188	TYR	0	0.097	0.042	13.055	0.054	0.054	0.000	0.000	0.000	0.000
189	A	189	PRO	0	-0.013	-0.007	14.089	0.031	0.031	0.000	0.000	0.000	0.000
190	A	190	GLN	0	0.002	-0.011	15.322	0.007	0.007	0.000	0.000	0.000	0.000
191	A	191	THR	0	0.055	0.023	9.316	0.014	0.014	0.000	0.000	0.000	0.000
192	A	192	VAL	0	0.021	0.011	12.307	0.025	0.025	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.918	0.960	14.017	-0.169	-0.169	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.037	0.029	12.521	-0.022	-0.022	0.000	0.000	0.000	0.000
195	A	195	LEU	0	0.071	0.022	8.243	-0.038	-0.038	0.000	0.000	0.000	0.000
196	A	196	ASN	0	-0.042	-0.012	12.408	-0.024	-0.024	0.000	0.000	0.000	0.000
197	A	197	ASN	0	-0.048	-0.026	15.963	-0.038	-0.038	0.000	0.000	0.000	0.000
198	A	198	LEU	0	0.009	0.005	10.750	-0.018	-0.018	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.911	0.961	14.306	-0.144	-0.144	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.889	0.947	15.399	-0.116	-0.116	0.000	0.000	0.000	0.000
201	A	201	GLN	0	-0.068	-0.052	17.810	-0.021	-0.021	0.000	0.000	0.000	0.000
202	A	202	GLY	0	0.042	0.040	17.548	-0.010	-0.010	0.000	0.000	0.000	0.000
203	A	203	TYR	0	-0.009	-0.009	13.172	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.018	-0.008	8.793	0.006	0.006	0.000	0.000	0.000	0.000
205	A	205	ILE	0	0.014	0.017	11.822	0.014	0.014	0.000	0.000	0.000	0.000
206	A	206	LYS	1	0.882	0.920	11.178	-0.241	-0.241	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.874	-0.923	12.953	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	ARG	1	0.899	0.945	13.749	-0.021	-0.021	0.000	0.000	0.000	0.000
209	A	209	SER	0	-0.031	-0.017	14.900	-0.017	-0.017	0.000	0.000	0.000	0.000
210	A	210	THR	0	0.047	-0.018	16.390	0.010	0.010	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.854	-0.883	19.001	-0.065	-0.065	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.815	-0.907	15.470	-0.150	-0.150	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.936	-0.947	16.348	-0.014	-0.014	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.895	0.951	15.101	0.080	0.080	0.000	0.000	0.000	0.000
215	A	215	LYS	1	0.832	0.910	11.360	0.269	0.269	0.000	0.000	0.000	0.000
216	A	216	ILE	0	-0.046	-0.032	11.342	0.009	0.009	0.000	0.000	0.000	0.000
217	A	217	LEU	0	0.026	0.003	9.633	0.135	0.135	0.000	0.000	0.000	0.000
218	A	218	ILE	0	-0.048	-0.033	6.762	-0.017	-0.017	0.000	0.000	0.000	0.000
219	A	219	HIS	0	-0.014	-0.014	7.059	-0.053	-0.053	0.000	0.000	0.000	0.000
220	A	220	MET	0	0.008	0.025	8.782	0.063	0.063	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.829	-0.903	11.364	0.002	0.002	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.854	-0.943	14.632	0.016	0.016	0.000	0.000	0.000	0.000
223	A	223	ALA	0	0.070	0.047	16.564	0.006	0.006	0.000	0.000	0.000	0.000
224	A	224	GLN	0	-0.022	-0.019	13.659	0.004	0.004	0.000	0.000	0.000	0.000
225	A	225	GLN	0	-0.075	-0.064	9.730	-0.045	-0.045	0.000	0.000	0.000	0.000
226	A	226	ASP	-1	-0.845	-0.910	13.431	0.058	0.058	0.000	0.000	0.000	0.000
227	A	227	HIS	0	-0.044	-0.019	16.639	0.007	0.007	0.000	0.000	0.000	0.000
228	A	228	ALA	0	-0.007	-0.018	11.882	0.011	0.011	0.000	0.000	0.000	0.000
229	A	229	GLU	-1	-0.821	-0.906	12.405	0.083	0.083	0.000	0.000	0.000	0.000
230	A	230	GLN	0	-0.018	-0.003	14.848	0.009	0.009	0.000	0.000	0.000	0.000
231	A	231	LEU	0	-0.009	0.005	15.349	0.006	0.006	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.028	-0.027	10.405	0.008	0.008	0.000	0.000	0.000	0.000
233	A	233	ALA	0	0.008	0.005	15.079	0.009	0.009	0.000	0.000	0.000	0.000
234	A	234	GLN	0	-0.004	-0.008	18.236	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	235	VAL	0	-0.024	-0.014	16.959	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	236	ASN	0	-0.016	-0.037	15.329	0.002	0.002	0.000	0.000	0.000	0.000
237	A	237	GLN	0	-0.018	0.002	19.214	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	238	LEU	0	-0.032	-0.008	21.726	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	239	LEU	0	-0.080	-0.023	18.791	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	240	ALA	0	-0.009	-0.009	22.885	0.004	0.004	0.000	0.000	0.000	0.000
241	A	241	ASP	-1	-0.941	-0.960	24.794	0.086	0.086	0.000	0.000	0.000	0.000
242	A	242	LYS	1	0.925	0.960	26.040	-0.077	-0.077	0.000	0.000	0.000	0.000
243	A	243	ASP	-1	-0.859	-0.936	27.061	0.079	0.079	0.000	0.000	0.000	0.000
244	A	244	HIS	0	0.000	-0.018	20.287	-0.015	-0.015	0.000	0.000	0.000	0.000
245	A	245	LEU	0	-0.017	-0.016	20.817	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	246	HIS	1	0.851	0.929	24.854	-0.080	-0.080	0.000	0.000	0.000	0.000
247	A	247	LEU	0	-0.014	0.005	25.572	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	248	VAL	0	-0.056	-0.010	29.548	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	249	PHE	0	-0.022	-0.008	31.632	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.804	-0.887	31.610	0.054	0.054	0.000	0.000	0.000	0.000

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