FMO DATABASE

FMODB ID: 89R8Y

Calculation Name: 4J2P-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4J2P

Chain ID: A

ChEMBL ID:

UniProt ID: P09142

Base Structure: X-ray

Registration Date: 2023-09-23

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	228
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2966639.161666
FMO2-HF: Nuclear repulsion	2874114.817235
FMO2-HF: Total energy	-92524.34443
FMO2-MP2: Total energy	-92793.190641

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.
-7.313	-2.648	9.458	-4.884	-9.24	-0.006

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 : 0.025 / q_NPA : 0.025

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	LYS	1	0.887	0.952	3.793	-1.513	2.036	-0.032	-1.891	-1.628	0.005
4	A	4	TRP	0	-0.004	0.010	5.683	0.261	0.261	0.000	0.000	0.000	0.000
5	A	5	ASN	0	-0.077	-0.052	7.888	0.154	0.154	0.000	0.000	0.000	0.000
6	A	6	TYR	0	0.058	0.017	8.175	0.012	0.012	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.080	0.061	13.964	0.020	0.020	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.025	0.003	17.718	0.000	0.000	0.000	0.000	0.000	0.000
9	A	9	PHE	0	-0.046	-0.028	20.882	0.000	0.000	0.000	0.000	0.000	0.000
10	A	10	PHE	0	0.063	0.038	23.853	0.010	0.010	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.005	0.002	27.375	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.080	-0.032	29.732	0.017	0.017	0.000	0.000	0.000	0.000
13	A	13	PHE	0	0.011	-0.013	32.712	0.007	0.007	0.000	0.000	0.000	0.000
14	A	14	TYR	0	0.014	0.004	35.355	0.001	0.001	0.000	0.000	0.000	0.000
15	A	15	HIS	1	0.845	0.933	37.979	0.105	0.105	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.091	0.045	32.973	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.019	0.021	35.450	0.003	0.003	0.000	0.000	0.000	0.000
18	A	18	GLN	0	0.002	0.003	36.172	0.005	0.005	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.052	-0.011	33.751	0.005	0.005	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.868	-0.940	39.048	-0.087	-0.087	0.000	0.000	0.000	0.000
21	A	21	PRO	0	0.006	-0.006	38.681	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	22	SER	0	0.002	-0.002	38.192	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.034	0.033	36.711	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.033	0.007	33.570	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	25	MET	0	-0.027	0.002	33.540	-0.012	-0.012	0.000	0.000	0.000	0.000
26	A	26	SER	0	0.012	-0.007	33.986	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.025	-0.014	31.460	0.001	0.001	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.024	0.013	29.517	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.002	-0.024	29.203	-0.013	-0.013	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.772	-0.849	28.941	-0.151	-0.151	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.056	-0.060	24.347	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.038	-0.027	25.291	-0.017	-0.017	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.700	0.802	26.388	0.142	0.142	0.000	0.000	0.000	0.000
34	A	34	ILE	0	0.003	-0.001	22.688	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.096	-0.052	21.348	-0.014	-0.014	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.976	-0.981	22.429	-0.223	-0.223	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.904	-0.933	25.013	-0.141	-0.141	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.856	-0.901	23.712	-0.148	-0.148	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.129	-0.078	18.684	-0.011	-0.011	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.014	-0.015	16.678	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.123	-0.063	12.770	-0.063	-0.063	0.000	0.000	0.000	0.000
42	A	42	TYR	0	-0.061	-0.043	15.069	-0.090	-0.090	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.763	-0.857	15.437	-0.688	-0.688	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.040	-0.015	17.868	0.032	0.032	0.000	0.000	0.000	0.000
45	A	45	VAL	0	0.026	0.009	20.536	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.025	-0.010	23.257	0.003	0.003	0.000	0.000	0.000	0.000
47	A	47	PHE	0	0.044	0.012	24.998	0.007	0.007	0.000	0.000	0.000	0.000
48	A	48	SER	0	0.005	0.013	26.930	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.861	-0.951	28.475	-0.182	-0.182	0.000	0.000	0.000	0.000
50	A	50	HIS	0	-0.031	-0.023	28.019	0.005	0.005	0.000	0.000	0.000	0.000
51	A	51	HIS	0	-0.036	-0.015	32.349	0.002	0.002	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.012	0.000	34.904	0.010	0.010	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.805	-0.890	34.970	-0.160	-0.160	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.936	0.987	32.430	0.161	0.161	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.070	-0.025	37.189	0.008	0.008	0.000	0.000	0.000	0.000
56	A	56	TYR	0	-0.111	-0.074	40.034	0.008	0.008	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.020	-0.012	39.557	0.004	0.004	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.899	-0.949	34.018	-0.157	-0.157	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.911	-0.940	36.004	-0.119	-0.119	0.000	0.000	0.000	0.000
60	A	60	THR	0	0.013	-0.005	39.206	0.001	0.001	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.777	0.891	33.558	0.174	0.174	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.010	0.001	33.546	0.002	0.002	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.019	-0.008	30.115	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.026	0.033	28.972	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	PHE	0	-0.033	-0.030	27.550	-0.017	-0.017	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.045	0.016	24.982	0.011	0.011	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.043	-0.010	24.903	-0.034	-0.034	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.035	0.025	19.758	0.008	0.008	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.054	0.020	21.510	-0.041	-0.041	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.928	0.951	22.394	0.434	0.434	0.000	0.000	0.000	0.000
71	A	71	GLN	0	-0.016	0.003	17.689	0.053	0.053	0.000	0.000	0.000	0.000
72	A	72	ILE	0	0.005	0.006	21.892	0.008	0.008	0.000	0.000	0.000	0.000
73	A	73	HIS	0	-0.028	-0.023	17.554	-0.044	-0.044	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.018	-0.011	22.874	0.034	0.034	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.003	0.006	23.853	-0.020	-0.020	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.015	-0.020	23.264	0.020	0.020	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.003	-0.007	25.408	0.005	0.005	0.000	0.000	0.000	0.000
78	A	78	SER	0	0.058	0.030	28.498	0.010	0.010	0.000	0.000	0.000	0.000
79	A	79	PRO	0	0.057	0.025	27.658	-0.015	-0.015	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.860	-0.943	28.444	-0.143	-0.143	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.027	-0.008	27.519	0.001	0.001	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.003	-0.001	23.820	-0.014	-0.014	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.001	0.008	24.974	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.868	0.916	26.974	0.156	0.156	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.022	0.020	23.662	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.013	0.013	22.549	-0.019	-0.019	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.862	0.940	23.562	0.160	0.160	0.000	0.000	0.000	0.000
88	A	88	TYR	0	-0.011	-0.014	25.695	0.018	0.018	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.024	0.022	21.421	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	90	MET	0	-0.053	-0.016	20.321	-0.029	-0.029	0.000	0.000	0.000	0.000
91	A	91	PRO	0	0.022	0.032	17.377	0.012	0.012	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.016	-0.003	18.817	0.046	0.046	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.012	0.002	19.399	-0.056	-0.056	0.000	0.000	0.000	0.000
94	A	94	PHE	0	0.022	-0.008	17.390	0.039	0.039	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.827	0.892	21.874	0.189	0.189	0.000	0.000	0.000	0.000
96	A	96	TRP	0	0.079	0.023	23.199	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.787	-0.877	24.147	-0.188	-0.188	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.825	-0.875	25.386	-0.183	-0.183	0.000	0.000	0.000	0.000
99	A	99	SER	0	0.058	0.029	25.092	-0.016	-0.016	0.000	0.000	0.000	0.000
100	A	100	GLN	0	0.098	0.026	17.468	-0.018	-0.018	0.000	0.000	0.000	0.000
101	A	101	GLN	0	-0.008	-0.004	22.042	-0.021	-0.021	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.903	0.954	24.154	0.176	0.176	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.802	0.899	20.284	0.271	0.271	0.000	0.000	0.000	0.000
104	A	104	ILE	0	0.038	0.019	18.777	-0.019	-0.019	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.928	-0.958	20.931	-0.134	-0.134	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.061	-0.027	23.176	0.002	0.002	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.002	0.004	15.418	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	108	ASN	0	-0.041	-0.037	19.660	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	HIS	0	0.007	0.007	21.172	0.011	0.011	0.000	0.000	0.000	0.000
110	A	110	TYR	0	-0.039	-0.036	18.108	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	111	GLN	0	-0.005	-0.024	15.429	-0.041	-0.041	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.001	0.014	19.936	0.014	0.014	0.000	0.000	0.000	0.000
113	A	113	ALA	0	-0.045	-0.028	23.206	0.013	0.013	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.039	0.013	20.569	0.010	0.010	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.029	0.028	21.536	0.006	0.006	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.926	0.971	22.860	0.128	0.128	0.000	0.000	0.000	0.000
117	A	117	PHE	0	-0.083	-0.043	25.770	0.015	0.015	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.053	-0.022	24.033	0.001	0.001	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.018	0.009	21.173	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.844	-0.927	16.567	-0.411	-0.411	0.000	0.000	0.000	0.000
121	A	121	ILE	0	-0.001	-0.011	16.465	-0.027	-0.027	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.017	-0.005	12.618	-0.071	-0.071	0.000	0.000	0.000	0.000
123	A	123	GLY	0	-0.008	-0.011	11.267	-0.117	-0.117	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.039	0.000	12.035	-0.136	-0.136	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.821	0.901	8.285	1.553	1.553	0.000	0.000	0.000	0.000
126	A	126	HIS	0	0.048	0.036	13.049	0.050	0.050	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.788	0.864	14.958	0.624	0.624	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.002	0.004	15.763	0.066	0.066	0.000	0.000	0.000	0.000
129	A	129	MET	0	-0.044	-0.011	17.739	-0.021	-0.021	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.001	-0.004	16.720	0.015	0.015	0.000	0.000	0.000	0.000
131	A	131	PHE	0	0.019	0.003	20.596	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.031	-0.017	18.498	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.058	-0.049	21.702	0.015	0.015	0.000	0.000	0.000	0.000
134	A	134	VAL	0	0.029	-0.012	20.242	0.004	0.004	0.000	0.000	0.000	0.000
135	A	135	ASN	0	0.034	0.004	23.529	0.017	0.017	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.870	-0.934	25.596	-0.085	-0.085	0.000	0.000	0.000	0.000
137	A	137	ASN	0	-0.070	-0.029	26.889	0.014	0.014	0.000	0.000	0.000	0.000
138	A	138	PRO	0	0.017	-0.008	25.484	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	139	THR	0	0.025	0.001	27.384	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	140	GLN	0	0.025	0.012	30.782	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.031	0.035	26.300	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.891	0.937	25.033	0.125	0.125	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.003	0.019	29.310	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.803	-0.890	30.009	-0.124	-0.124	0.000	0.000	0.000	0.000
145	A	145	LEU	0	-0.029	-0.016	25.967	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	146	SER	0	-0.002	-0.029	30.017	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	147	ILE	0	0.000	0.001	32.874	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	TYR	0	-0.041	-0.018	30.128	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	149	LEU	0	0.002	-0.013	28.943	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.878	-0.917	33.417	-0.088	-0.088	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.828	-0.916	36.989	-0.096	-0.096	0.000	0.000	0.000	0.000
152	A	152	TYR	0	-0.015	-0.019	31.345	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.012	-0.013	32.428	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	154	SER	0	0.011	0.008	36.283	0.005	0.005	0.000	0.000	0.000	0.000
155	A	155	TYR	0	-0.066	-0.020	37.931	0.001	0.001	0.000	0.000	0.000	0.000
156	A	156	THR	0	-0.108	-0.073	34.822	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	157	GLN	0	-0.046	-0.003	37.892	0.003	0.003	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.024	0.011	35.007	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.824	-0.905	35.715	-0.096	-0.096	0.000	0.000	0.000	0.000
160	A	160	THR	0	-0.047	-0.028	36.798	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	161	SER	0	-0.064	-0.040	32.386	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	162	ILE	0	0.051	0.023	31.391	-0.010	-0.010	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.885	-0.946	30.796	-0.100	-0.100	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.926	-0.972	28.112	-0.136	-0.136	0.000	0.000	0.000	0.000
165	A	165	ILE	0	-0.001	-0.004	27.079	-0.018	-0.018	0.000	0.000	0.000	0.000
166	A	166	ILE	0	-0.028	-0.014	26.027	-0.020	-0.020	0.000	0.000	0.000	0.000
167	A	167	ASN	0	-0.023	-0.014	25.144	-0.012	-0.012	0.000	0.000	0.000	0.000
168	A	168	SER	0	-0.015	0.011	22.491	-0.010	-0.010	0.000	0.000	0.000	0.000
169	A	169	ASN	0	-0.037	-0.034	21.516	-0.055	-0.055	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.024	0.021	18.904	0.010	0.010	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.056	0.032	20.979	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.001	-0.009	23.339	0.015	0.015	0.000	0.000	0.000	0.000
173	A	173	ASN	0	0.078	0.077	21.276	-0.019	-0.019	0.000	0.000	0.000	0.000
174	A	174	PHE	0	0.100	0.026	15.934	-0.023	-0.023	0.000	0.000	0.000	0.000
175	A	175	ASP	-1	-0.797	-0.904	15.549	-0.185	-0.185	0.000	0.000	0.000	0.000
176	A	176	THR	0	-0.025	-0.023	16.368	-0.015	-0.015	0.000	0.000	0.000	0.000
177	A	177	CYS	0	-0.067	-0.012	17.839	-0.018	-0.018	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.010	-0.012	12.850	-0.046	-0.046	0.000	0.000	0.000	0.000
179	A	179	HIS	0	-0.062	-0.020	13.157	-0.089	-0.089	0.000	0.000	0.000	0.000
180	A	180	HIS	0	0.024	0.008	14.352	-0.035	-0.035	0.000	0.000	0.000	0.000
181	A	181	VAL	0	-0.024	-0.013	12.435	-0.016	-0.016	0.000	0.000	0.000	0.000
182	A	182	ALA	0	-0.020	-0.011	10.169	-0.071	-0.071	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.847	-0.927	11.650	-0.165	-0.165	0.000	0.000	0.000	0.000
184	A	184	MET	0	-0.052	-0.016	14.259	0.022	0.022	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.006	-0.006	10.795	0.002	0.002	0.000	0.000	0.000	0.000
186	A	186	GLN	0	0.009	0.016	10.224	0.004	0.004	0.000	0.000	0.000	0.000
187	A	187	GLY	0	-0.017	-0.009	12.145	0.066	0.066	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.056	-0.029	14.671	0.040	0.040	0.000	0.000	0.000	0.000
189	A	189	ASN	0	-0.023	-0.023	11.782	-0.032	-0.032	0.000	0.000	0.000	0.000
190	A	190	ASN	0	-0.012	-0.007	7.578	-0.154	-0.154	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.836	0.921	8.591	0.485	0.485	0.000	0.000	0.000	0.000
192	A	192	VAL	0	-0.030	-0.005	11.128	0.055	0.055	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.759	-0.838	10.820	-1.568	-1.568	0.000	0.000	0.000	0.000
194	A	194	PHE	0	0.003	-0.012	10.068	0.115	0.115	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.043	-0.012	15.065	-0.012	-0.012	0.000	0.000	0.000	0.000
196	A	196	PHE	0	0.023	0.002	13.875	0.013	0.013	0.000	0.000	0.000	0.000
197	A	197	CYS	0	-0.046	0.000	19.575	0.020	0.020	0.000	0.000	0.000	0.000
198	A	198	PHE	0	0.087	0.013	18.308	0.006	0.006	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.744	-0.866	24.204	-0.180	-0.180	0.000	0.000	0.000	0.000
200	A	200	SER	0	-0.050	-0.008	26.652	0.015	0.015	0.000	0.000	0.000	0.000
201	A	201	MET	0	-0.036	0.010	24.854	0.002	0.002	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.849	0.909	28.677	0.106	0.106	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.891	-0.920	30.555	-0.101	-0.101	0.000	0.000	0.000	0.000
204	A	204	GLN	0	0.053	-0.005	29.436	-0.016	-0.016	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.781	-0.874	28.632	-0.120	-0.120	0.000	0.000	0.000	0.000
206	A	206	ASN	0	-0.024	-0.009	27.084	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.792	0.894	24.839	0.164	0.164	0.000	0.000	0.000	0.000
208	A	208	LYS	1	0.910	0.945	23.688	0.102	0.102	0.000	0.000	0.000	0.000
209	A	209	SER	0	-0.024	-0.019	23.170	-0.009	-0.009	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.034	-0.010	19.224	-0.009	-0.009	0.000	0.000	0.000	0.000
211	A	211	MET	0	-0.025	0.001	19.194	-0.022	-0.022	0.000	0.000	0.000	0.000
212	A	212	ILE	0	0.064	0.033	18.511	-0.032	-0.032	0.000	0.000	0.000	0.000
213	A	213	ASN	0	-0.039	-0.019	18.082	0.001	0.001	0.000	0.000	0.000	0.000
214	A	214	PHE	0	-0.015	-0.011	11.743	-0.011	-0.011	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.753	-0.872	13.634	-0.388	-0.388	0.000	0.000	0.000	0.000
216	A	216	LYS	1	0.975	0.981	13.837	0.111	0.111	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.812	0.913	10.717	0.305	0.305	0.000	0.000	0.000	0.000
218	A	218	VAL	0	0.015	0.011	8.998	-0.041	-0.041	0.000	0.000	0.000	0.000
219	A	219	ILE	0	0.001	0.005	9.036	-0.043	-0.043	0.000	0.000	0.000	0.000
220	A	220	ASN	0	-0.061	-0.049	10.535	0.140	0.140	0.000	0.000	0.000	0.000
221	A	221	TYR	0	0.058	0.040	2.592	-1.687	-0.976	1.680	-0.587	-1.803	-0.008
222	A	222	ARG	1	0.902	0.940	5.954	1.483	1.483	0.000	0.000	0.000	0.000
223	A	223	LYS	1	0.969	0.996	7.061	0.096	0.096	0.000	0.000	0.000	0.000
224	A	224	GLU	-1	-0.917	-0.953	6.732	0.923	0.923	0.000	0.000	0.000	0.000
225	A	225	HIS	1	0.787	0.882	2.758	-3.269	-3.347	4.544	-1.649	-2.817	0.001
226	A	226	ASN	0	-0.031	-0.006	4.528	0.069	0.402	0.011	-0.103	-0.241	0.000
227	A	227	LEU	0	-0.024	-0.011	2.200	-2.127	-1.977	3.255	-0.654	-2.751	-0.004
228	A	228	ASN	0	-0.020	-0.008	5.995	-0.038	-0.038	0.000	0.000	0.000	0.000

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