FMO DATABASE

FMODB ID: G5JL1

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	OptH
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	-2964222.601465
FMO2-HF: Nuclear repulsion	2871699.059077
FMO2-HF: Total energy	-92523.542389
FMO2-MP2: Total energy	-92792.336571

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.
-8.473	-2.476	7.304	-4.586	-8.714	-0.008

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 : 0.023 / q_NPA : 0.022

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	0.915	0.975	3.793	-1.336	2.262	-0.030	-1.917	-1.650	0.005
4	A	4	TRP	0	-0.007	0.012	5.792	0.274	0.274	0.000	0.000	0.000	0.000
5	A	5	ASN	0	-0.086	-0.059	7.989	0.181	0.181	0.000	0.000	0.000	0.000
6	A	6	TYR	0	0.047	0.010	8.716	0.042	0.042	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.080	0.066	14.195	0.011	0.011	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.025	0.001	17.924	0.007	0.007	0.000	0.000	0.000	0.000
9	A	9	PHE	0	-0.063	-0.038	21.166	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	10	PHE	0	0.064	0.035	24.141	0.013	0.013	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.013	-0.011	27.699	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.069	-0.026	30.083	0.018	0.018	0.000	0.000	0.000	0.000
13	A	13	PHE	0	0.019	-0.009	33.009	0.006	0.006	0.000	0.000	0.000	0.000
14	A	14	TYR	0	0.005	0.000	35.708	0.002	0.002	0.000	0.000	0.000	0.000
15	A	15	HIS	1	0.853	0.935	38.365	0.100	0.100	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.087	0.045	33.559	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.022	0.016	35.929	0.003	0.003	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.011	-0.009	36.660	0.006	0.006	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.079	-0.032	34.424	0.007	0.007	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.876	-0.940	39.544	-0.080	-0.080	0.000	0.000	0.000	0.000
21	A	21	PRO	0	0.011	-0.007	39.087	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	22	SER	0	0.003	0.001	38.567	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.043	0.036	37.033	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.047	0.015	33.929	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	25	MET	0	-0.029	-0.001	33.927	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.055	-0.033	34.321	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	27	ASN	0	0.026	0.005	31.863	0.000	0.000	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.030	0.017	29.880	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.011	-0.025	29.518	-0.014	-0.014	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.790	-0.865	29.228	-0.135	-0.135	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.072	-0.072	24.680	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.035	-0.028	25.595	-0.018	-0.018	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.727	0.849	26.600	0.128	0.128	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.002	0.000	22.993	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.096	-0.053	21.486	-0.013	-0.013	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.975	-0.981	22.594	-0.225	-0.225	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.910	-0.937	25.124	-0.138	-0.138	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.868	-0.930	23.996	-0.130	-0.130	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.131	-0.069	18.934	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.013	-0.020	16.852	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.130	-0.067	13.116	-0.070	-0.070	0.000	0.000	0.000	0.000
42	A	42	TYR	0	-0.061	-0.038	15.201	-0.089	-0.089	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.749	-0.862	15.629	-0.710	-0.710	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.063	-0.024	17.893	0.032	0.032	0.000	0.000	0.000	0.000
45	A	45	VAL	0	0.039	0.012	20.584	0.001	0.001	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.031	-0.014	23.391	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	PHE	0	0.043	0.015	25.149	0.011	0.011	0.000	0.000	0.000	0.000
48	A	48	SER	0	0.011	0.014	27.269	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.861	-0.950	28.739	-0.190	-0.190	0.000	0.000	0.000	0.000
50	A	50	HIS	0	-0.041	-0.027	27.950	0.003	0.003	0.000	0.000	0.000	0.000
51	A	51	HIS	0	-0.042	-0.033	32.518	0.002	0.002	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.016	0.004	35.196	0.011	0.011	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.849	-0.928	35.288	-0.166	-0.166	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.960	0.997	33.357	0.157	0.157	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.089	-0.028	37.145	0.008	0.008	0.000	0.000	0.000	0.000
56	A	56	TYR	0	-0.119	-0.072	39.987	0.009	0.009	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.010	-0.004	39.466	0.004	0.004	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.890	-0.945	33.835	-0.173	-0.173	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.932	-0.976	35.937	-0.129	-0.129	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.002	0.008	39.196	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.878	0.956	32.621	0.197	0.197	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.013	0.001	33.697	0.002	0.002	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.021	-0.010	30.212	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.022	0.033	28.988	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	PHE	0	-0.025	-0.024	27.626	-0.018	-0.018	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.045	0.014	24.981	0.015	0.015	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.055	-0.014	24.873	-0.039	-0.039	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.042	0.025	19.782	0.012	0.012	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.053	0.021	21.689	-0.047	-0.047	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.936	0.956	22.356	0.490	0.490	0.000	0.000	0.000	0.000
71	A	71	GLN	0	-0.028	-0.005	17.891	0.052	0.052	0.000	0.000	0.000	0.000
72	A	72	ILE	0	0.002	0.008	21.898	0.013	0.013	0.000	0.000	0.000	0.000
73	A	73	HIS	0	-0.010	-0.010	17.667	-0.048	-0.048	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.014	-0.011	22.869	0.038	0.038	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.006	0.003	23.841	-0.020	-0.020	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.014	-0.018	23.262	0.019	0.019	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.007	-0.013	25.390	0.007	0.007	0.000	0.000	0.000	0.000
78	A	78	SER	0	0.056	0.029	28.490	0.012	0.012	0.000	0.000	0.000	0.000
79	A	79	PRO	0	0.058	0.025	27.651	-0.018	-0.018	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.897	-0.959	28.438	-0.160	-0.160	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.034	-0.018	27.482	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.009	-0.004	23.840	-0.018	-0.018	0.000	0.000	0.000	0.000
83	A	83	VAL	0	0.006	0.013	24.976	-0.017	-0.017	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.915	0.945	26.983	0.173	0.173	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.032	0.025	23.645	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.017	0.015	22.571	-0.024	-0.024	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.864	0.945	23.575	0.191	0.191	0.000	0.000	0.000	0.000
88	A	88	TYR	0	-0.038	-0.029	25.715	0.017	0.017	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.018	0.015	21.442	-0.014	-0.014	0.000	0.000	0.000	0.000
90	A	90	MET	0	-0.053	-0.016	20.340	-0.033	-0.033	0.000	0.000	0.000	0.000
91	A	91	PRO	0	0.016	0.031	17.430	0.012	0.012	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.019	-0.010	18.820	0.054	0.054	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.013	-0.001	19.383	-0.058	-0.058	0.000	0.000	0.000	0.000
94	A	94	PHE	0	0.019	-0.011	17.415	0.042	0.042	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.879	0.942	21.850	0.187	0.187	0.000	0.000	0.000	0.000
96	A	96	TRP	0	0.056	0.014	23.475	0.002	0.002	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.837	-0.910	24.448	-0.188	-0.188	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.872	-0.928	25.391	-0.189	-0.189	0.000	0.000	0.000	0.000
99	A	99	SER	0	0.049	0.018	25.163	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	100	GLN	0	0.099	0.021	17.373	-0.025	-0.025	0.000	0.000	0.000	0.000
101	A	101	GLN	0	-0.033	-0.013	22.138	-0.022	-0.022	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.999	1.012	24.268	0.157	0.157	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.822	0.917	20.423	0.249	0.249	0.000	0.000	0.000	0.000
104	A	104	ILE	0	0.019	0.011	18.962	-0.024	-0.024	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.951	-0.968	20.901	-0.142	-0.142	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.059	-0.027	23.108	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.008	0.010	15.309	-0.013	-0.013	0.000	0.000	0.000	0.000
108	A	108	ASN	0	-0.013	-0.022	19.412	-0.029	-0.029	0.000	0.000	0.000	0.000
109	A	109	HIS	0	-0.004	0.001	21.162	0.005	0.005	0.000	0.000	0.000	0.000
110	A	110	TYR	0	-0.038	-0.028	18.012	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	111	GLN	0	-0.002	-0.024	15.457	-0.074	-0.074	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.001	0.015	19.943	0.009	0.009	0.000	0.000	0.000	0.000
113	A	113	ALA	0	-0.032	-0.023	23.215	0.013	0.013	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.033	0.011	20.594	0.010	0.010	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.020	0.025	21.629	0.003	0.003	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.913	0.967	22.886	0.167	0.167	0.000	0.000	0.000	0.000
117	A	117	PHE	0	-0.081	-0.038	25.800	0.018	0.018	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.023	-0.005	24.091	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.031	-0.005	21.236	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.873	-0.944	16.751	-0.558	-0.558	0.000	0.000	0.000	0.000
121	A	121	ILE	0	0.001	-0.015	16.225	-0.021	-0.021	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.036	-0.008	12.553	-0.071	-0.071	0.000	0.000	0.000	0.000
123	A	123	GLY	0	-0.029	-0.021	11.302	-0.136	-0.136	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.042	-0.004	12.057	-0.134	-0.134	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.819	0.913	8.157	1.654	1.654	0.000	0.000	0.000	0.000
126	A	126	HIS	0	0.046	0.034	13.046	0.081	0.081	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.795	0.882	14.841	0.648	0.648	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.004	0.004	16.010	0.063	0.063	0.000	0.000	0.000	0.000
129	A	129	MET	0	-0.046	-0.013	18.071	-0.016	-0.016	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.007	-0.008	17.083	0.018	0.018	0.000	0.000	0.000	0.000
131	A	131	PHE	0	0.014	-0.003	21.066	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.014	-0.008	18.993	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.060	-0.049	22.117	0.014	0.014	0.000	0.000	0.000	0.000
134	A	134	VAL	0	0.036	-0.006	20.386	0.009	0.009	0.000	0.000	0.000	0.000
135	A	135	ASN	0	0.021	0.001	23.692	0.014	0.014	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.859	-0.932	25.854	-0.021	-0.021	0.000	0.000	0.000	0.000
137	A	137	ASN	0	-0.059	-0.023	27.159	0.015	0.015	0.000	0.000	0.000	0.000
138	A	138	PRO	0	0.012	-0.011	25.913	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	139	THR	0	0.017	-0.004	27.685	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	140	GLN	0	0.015	0.008	31.069	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.034	0.036	26.496	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.901	0.945	25.577	0.069	0.069	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.002	0.011	29.528	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.820	-0.916	30.374	-0.096	-0.096	0.000	0.000	0.000	0.000
145	A	145	LEU	0	-0.029	-0.013	26.441	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	146	SER	0	0.003	-0.019	30.389	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	147	ILE	0	0.006	0.002	33.256	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	TYR	0	-0.052	-0.023	30.695	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	LEU	0	0.003	-0.016	29.419	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.912	-0.931	33.925	-0.076	-0.076	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.828	-0.926	37.441	-0.087	-0.087	0.000	0.000	0.000	0.000
152	A	152	TYR	0	-0.024	-0.021	32.378	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.007	-0.020	32.769	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	154	SER	0	0.027	0.025	36.628	0.004	0.004	0.000	0.000	0.000	0.000
155	A	155	TYR	0	-0.079	-0.029	38.429	0.003	0.003	0.000	0.000	0.000	0.000
156	A	156	THR	0	-0.098	-0.066	35.135	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	157	GLN	0	-0.050	-0.008	38.205	0.003	0.003	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.015	0.008	35.133	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.821	-0.906	35.852	-0.087	-0.087	0.000	0.000	0.000	0.000
160	A	160	THR	0	-0.059	-0.035	36.922	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	SER	0	-0.052	-0.031	32.467	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	162	ILE	0	0.046	0.021	31.594	-0.009	-0.009	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.867	-0.938	30.914	-0.075	-0.075	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.970	-0.985	28.093	-0.106	-0.106	0.000	0.000	0.000	0.000
165	A	165	ILE	0	0.006	-0.004	27.202	-0.014	-0.014	0.000	0.000	0.000	0.000
166	A	166	ILE	0	-0.045	-0.016	26.168	-0.017	-0.017	0.000	0.000	0.000	0.000
167	A	167	ASN	0	-0.015	-0.013	25.277	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	168	SER	0	-0.020	0.008	22.610	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	169	ASN	0	-0.036	-0.034	21.751	-0.057	-0.057	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.025	0.022	19.233	0.016	0.016	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.063	0.031	21.290	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	172	GLY	0	-0.019	-0.021	23.626	0.016	0.016	0.000	0.000	0.000	0.000
173	A	173	ASN	0	0.081	0.063	21.787	-0.014	-0.014	0.000	0.000	0.000	0.000
174	A	174	PHE	0	0.052	0.003	15.743	-0.018	-0.018	0.000	0.000	0.000	0.000
175	A	175	ASP	-1	-0.867	-0.941	16.730	-0.017	-0.017	0.000	0.000	0.000	0.000
176	A	176	THR	0	-0.036	-0.021	16.727	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	177	CYS	0	-0.060	-0.004	18.169	-0.019	-0.019	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.010	-0.010	12.806	-0.047	-0.047	0.000	0.000	0.000	0.000
179	A	179	HIS	0	-0.019	0.001	13.437	-0.055	-0.055	0.000	0.000	0.000	0.000
180	A	180	HIS	0	0.033	0.019	14.552	-0.022	-0.022	0.000	0.000	0.000	0.000
181	A	181	VAL	0	-0.029	-0.012	12.679	-0.025	-0.025	0.000	0.000	0.000	0.000
182	A	182	ALA	0	-0.027	-0.017	10.331	-0.077	-0.077	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.902	-0.957	11.814	-0.076	-0.076	0.000	0.000	0.000	0.000
184	A	184	MET	0	-0.042	-0.016	14.449	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	185	ALA	0	0.013	0.005	10.824	-0.018	-0.018	0.000	0.000	0.000	0.000
186	A	186	GLN	0	-0.003	0.008	10.492	-0.030	-0.030	0.000	0.000	0.000	0.000
187	A	187	GLY	0	-0.029	-0.017	12.293	0.039	0.039	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.042	-0.019	14.781	0.023	0.023	0.000	0.000	0.000	0.000
189	A	189	ASN	0	-0.017	-0.019	11.854	-0.047	-0.047	0.000	0.000	0.000	0.000
190	A	190	ASN	0	-0.007	-0.004	7.703	-0.157	-0.157	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.901	0.956	8.563	0.482	0.482	0.000	0.000	0.000	0.000
192	A	192	VAL	0	-0.007	0.007	11.108	0.048	0.048	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.789	-0.873	10.846	-1.608	-1.608	0.000	0.000	0.000	0.000
194	A	194	PHE	0	0.004	-0.014	10.579	0.120	0.120	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.039	-0.011	15.355	-0.021	-0.021	0.000	0.000	0.000	0.000
196	A	196	PHE	0	0.021	0.002	14.530	0.015	0.015	0.000	0.000	0.000	0.000
197	A	197	CYS	0	-0.017	0.016	19.993	0.013	0.013	0.000	0.000	0.000	0.000
198	A	198	PHE	0	0.084	0.011	18.875	0.009	0.009	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.766	-0.882	24.702	-0.166	-0.166	0.000	0.000	0.000	0.000
200	A	200	SER	0	-0.057	-0.007	27.176	0.015	0.015	0.000	0.000	0.000	0.000
201	A	201	MET	0	-0.035	0.007	24.957	0.004	0.004	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.916	0.968	29.002	0.086	0.086	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.881	-0.913	30.637	-0.074	-0.074	0.000	0.000	0.000	0.000
204	A	204	GLN	0	0.046	-0.009	29.661	-0.015	-0.015	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.885	-0.936	28.881	-0.091	-0.091	0.000	0.000	0.000	0.000
206	A	206	ASN	0	-0.020	-0.021	27.147	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.834	0.933	25.153	0.150	0.150	0.000	0.000	0.000	0.000
208	A	208	LYS	1	1.019	1.010	23.951	0.087	0.087	0.000	0.000	0.000	0.000
209	A	209	SER	0	-0.029	-0.017	23.357	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.044	-0.011	19.328	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	211	MET	0	-0.019	-0.001	19.351	-0.015	-0.015	0.000	0.000	0.000	0.000
212	A	212	ILE	0	0.075	0.037	18.803	-0.030	-0.030	0.000	0.000	0.000	0.000
213	A	213	ASN	0	-0.037	-0.018	18.158	0.005	0.005	0.000	0.000	0.000	0.000
214	A	214	PHE	0	-0.026	-0.011	12.493	0.001	0.001	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.758	-0.875	13.807	-0.365	-0.365	0.000	0.000	0.000	0.000
216	A	216	LYS	1	0.982	0.977	14.022	0.056	0.056	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.924	0.971	10.433	0.173	0.173	0.000	0.000	0.000	0.000
218	A	218	VAL	0	0.013	0.009	9.300	-0.019	-0.019	0.000	0.000	0.000	0.000
219	A	219	ILE	0	0.001	0.005	9.218	-0.077	-0.077	0.000	0.000	0.000	0.000
220	A	220	ASN	0	-0.010	-0.015	10.506	0.077	0.077	0.000	0.000	0.000	0.000
221	A	221	TYR	0	0.031	0.029	2.467	-1.679	-1.289	1.982	-0.626	-1.745	-0.009
222	A	222	ARG	1	0.921	0.947	5.719	1.395	1.395	0.000	0.000	0.000	0.000
223	A	223	LYS	1	0.973	0.999	7.100	-0.026	-0.026	0.000	0.000	0.000	0.000
224	A	224	GLU	-1	-0.985	-0.991	6.790	1.285	1.285	0.000	0.000	0.000	0.000
225	A	225	HIS	1	0.855	0.920	2.957	-5.266	-3.975	2.931	-1.312	-2.910	-0.001
226	A	226	ASN	0	-0.016	0.005	4.377	0.134	0.417	0.008	-0.082	-0.210	0.000
227	A	227	LEU	0	-0.023	-0.010	2.051	-1.820	-1.385	2.413	-0.649	-2.199	-0.003
228	A	228	ASN	0	-0.025	-0.014	6.015	0.030	0.030	0.000	0.000	0.000	0.000

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