FMO DATABASE

FMODB ID: 179JZ

Calculation Name: 4E16-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4E16

Chain ID: A

ChEMBL ID:

UniProt ID: Q180S3

Base Structure: X-ray

Registration Date: 2023-06-22

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	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	232
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2679120.723766
FMO2-HF: Nuclear repulsion	2588728.514826
FMO2-HF: Total energy	-90392.208941
FMO2-MP2: Total energy	-90654.415438

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.
-23.211	-17.009	15.491	-6.758	-14.934	-0.052

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 : -0.039 / q_NPA : -0.016

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	0.874	0.958	2.458	-12.923	-8.616	3.593	-2.792	-5.107	0.001
4	A	4	VAL	0	0.070	0.040	3.292	0.588	0.475	0.014	0.405	-0.306	0.000
5	A	5	HIS	1	0.815	0.887	6.086	-0.328	-0.328	0.000	0.000	0.000	0.000
6	A	6	PHE	0	0.025	0.011	8.995	-0.017	-0.017	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.010	-0.013	12.036	0.071	0.071	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.003	0.015	14.971	-0.026	-0.026	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.015	-0.018	18.622	0.016	0.016	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.003	0.013	20.969	0.005	0.005	0.000	0.000	0.000	0.000
11	A	11	PRO	0	-0.051	-0.036	24.024	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.009	-0.008	26.927	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.863	-0.930	28.197	0.026	0.026	0.000	0.000	0.000	0.000
14	A	14	LYS	1	1.007	1.011	26.443	-0.024	-0.024	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.963	-0.992	25.424	0.043	0.043	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.056	-0.014	26.528	0.005	0.005	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.035	0.007	18.631	0.003	0.003	0.000	0.000	0.000	0.000
18	A	18	THR	0	0.027	0.006	18.879	0.012	0.012	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.047	0.021	19.353	0.005	0.005	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.945	0.959	13.033	-0.334	-0.334	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.067	0.025	15.428	0.018	0.018	0.000	0.000	0.000	0.000
22	A	22	TYR	0	0.071	0.042	16.848	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.923	0.970	14.878	-0.162	-0.162	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.010	0.014	10.320	0.002	0.002	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.026	-0.006	13.911	-0.017	-0.017	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.038	-0.016	16.276	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.101	-0.071	13.600	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.015	0.018	12.684	0.011	0.011	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.787	-0.868	11.883	0.157	0.157	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.020	-0.008	11.299	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.021	0.010	12.597	-0.020	-0.020	0.000	0.000	0.000	0.000
32	A	32	ILE	0	0.013	0.015	12.224	0.001	0.001	0.000	0.000	0.000	0.000
33	A	33	TYR	0	0.044	0.019	15.932	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.036	0.017	19.033	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.015	-0.006	21.647	0.008	0.008	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.060	-0.035	24.550	0.004	0.004	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.030	-0.023	24.435	0.004	0.004	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.006	0.009	21.262	0.003	0.003	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.023	-0.022	24.576	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	40	PRO	0	0.011	-0.006	25.285	0.002	0.002	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.844	-0.917	25.743	0.018	0.018	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.022	-0.007	21.668	0.004	0.004	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.040	-0.033	20.665	0.005	0.005	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.937	-0.964	22.718	0.024	0.024	0.000	0.000	0.000	0.000
45	A	45	TYR	0	-0.077	-0.053	21.491	0.005	0.005	0.000	0.000	0.000	0.000
46	A	46	CYS	0	-0.060	-0.021	19.362	0.007	0.007	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.857	0.918	14.948	-0.103	-0.103	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.960	-0.977	20.572	0.036	0.036	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.929	-0.954	20.505	0.047	0.047	0.000	0.000	0.000	0.000
50	A	50	CYS	0	-0.115	-0.050	16.343	0.004	0.004	0.000	0.000	0.000	0.000
51	A	51	GLN	0	-0.028	-0.017	15.949	-0.013	-0.013	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.014	0.002	16.507	-0.013	-0.013	0.000	0.000	0.000	0.000
53	A	53	HIS	0	0.056	0.025	15.628	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	54	ASN	0	0.032	0.020	18.794	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	55	SER	0	0.024	-0.016	18.238	0.000	0.000	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.054	-0.033	20.024	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	57	HIS	0	-0.099	-0.049	23.031	0.002	0.002	0.000	0.000	0.000	0.000
58	A	58	MET	0	0.009	0.045	16.787	0.002	0.002	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.890	-0.940	20.399	-0.107	-0.107	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.005	-0.020	15.435	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.021	-0.023	14.788	-0.033	-0.033	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.843	-0.920	15.712	-0.094	-0.094	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.015	-0.014	13.147	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.006	-0.009	10.566	-0.036	-0.036	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.877	-0.939	10.676	-0.226	-0.226	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.008	0.018	11.855	0.015	0.015	0.000	0.000	0.000	0.000
67	A	67	MET	0	-0.080	-0.044	8.001	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.894	0.963	6.955	0.110	0.110	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.882	-0.943	7.645	0.128	0.128	0.000	0.000	0.000	0.000
70	A	70	GLY	0	-0.030	0.006	8.782	0.130	0.130	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.026	-0.026	2.433	-0.724	-0.060	0.531	-0.201	-0.994	-0.002
72	A	72	GLU	-1	-0.914	-0.962	5.428	0.877	0.877	0.000	0.000	0.000	0.000
73	A	73	ASN	0	-0.096	-0.053	7.873	0.029	0.029	0.000	0.000	0.000	0.000
74	A	74	ASN	0	-0.116	-0.061	6.686	0.504	0.504	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.953	0.990	8.069	-0.302	-0.302	0.000	0.000	0.000	0.000
76	A	76	SER	0	-0.053	-0.026	7.792	-0.036	-0.036	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.031	0.023	7.431	-0.015	-0.015	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.002	-0.008	8.965	-0.024	-0.024	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.834	0.937	11.716	0.137	0.137	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.013	-0.006	13.552	0.019	0.019	0.000	0.000	0.000	0.000
81	A	81	GLN	0	-0.028	-0.032	16.627	-0.031	-0.031	0.000	0.000	0.000	0.000
82	A	82	THR	0	0.017	0.000	18.948	0.016	0.016	0.000	0.000	0.000	0.000
83	A	83	GLY	0	-0.009	0.009	22.201	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.861	-0.941	19.728	0.022	0.022	0.000	0.000	0.000	0.000
85	A	85	PHE	0	0.029	-0.006	15.818	-0.014	-0.014	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.055	-0.037	20.067	-0.017	-0.017	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.031	-0.010	21.488	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	88	TYR	0	-0.049	-0.030	24.842	0.002	0.002	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.062	0.042	20.772	0.002	0.002	0.000	0.000	0.000	0.000
90	A	90	SER	0	-0.020	-0.027	19.778	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	91	ILE	0	0.039	0.030	14.232	-0.012	-0.012	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.914	0.959	15.239	0.104	0.104	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.896	-0.941	15.659	-0.175	-0.175	0.000	0.000	0.000	0.000
94	A	94	GLN	0	0.063	0.025	12.644	-0.028	-0.028	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.031	0.000	11.063	-0.078	-0.078	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.906	-0.960	11.102	-0.317	-0.317	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.904	-0.969	12.495	-0.337	-0.337	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.000	-0.012	6.843	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	99	ASN	0	-0.017	0.000	7.883	-0.280	-0.280	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.923	0.975	9.711	0.242	0.242	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.059	-0.024	8.516	0.067	0.067	0.000	0.000	0.000	0.000
102	A	102	ASN	0	-0.069	-0.024	6.749	0.009	0.009	0.000	0.000	0.000	0.000
103	A	103	ILE	0	-0.011	-0.001	2.825	-1.070	-0.355	0.152	-0.183	-0.684	-0.001
104	A	104	ASP	-1	-0.864	-0.937	1.951	-10.205	-9.511	11.164	-4.511	-7.347	-0.048
105	A	105	TYR	0	-0.022	-0.033	3.231	0.136	0.071	0.037	0.524	-0.496	-0.002
106	A	106	ASP	-1	-0.868	-0.927	5.705	1.352	1.352	0.000	0.000	0.000	0.000
107	A	107	CYS	0	0.003	0.006	8.770	-0.138	-0.138	0.000	0.000	0.000	0.000
108	A	108	THR	0	-0.042	-0.019	12.312	0.094	0.094	0.000	0.000	0.000	0.000
109	A	109	PRO	0	0.032	0.018	14.838	-0.029	-0.029	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.029	0.009	18.483	0.014	0.014	0.000	0.000	0.000	0.000
111	A	111	VAL	0	0.012	0.007	21.325	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	112	SER	0	0.085	0.029	25.138	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.074	0.028	26.618	0.003	0.003	0.000	0.000	0.000	0.000
114	A	114	PHE	0	0.010	0.005	28.410	0.002	0.002	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.005	0.014	27.479	0.001	0.001	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.040	0.022	30.432	0.002	0.002	0.000	0.000	0.000	0.000
117	A	117	ALA	0	-0.009	-0.019	31.798	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	ALA	0	-0.014	-0.003	34.618	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	SER	0	0.007	-0.002	33.507	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.068	-0.032	35.704	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.057	-0.047	37.337	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	GLY	0	-0.021	0.013	39.154	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.074	-0.032	39.126	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.906	-0.960	38.455	0.017	0.017	0.000	0.000	0.000	0.000
125	A	125	TYR	0	-0.056	-0.059	34.416	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.041	-0.007	37.342	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	127	VAL	0	0.087	0.044	39.946	0.002	0.002	0.000	0.000	0.000	0.000
128	A	128	PRO	0	0.034	-0.001	42.987	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.954	-0.977	45.540	0.004	0.004	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.064	-0.005	45.691	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	131	SER	0	-0.065	-0.055	42.006	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	GLN	0	0.040	0.020	40.700	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	SER	0	-0.038	-0.023	37.870	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	VAL	0	0.021	0.006	34.864	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	ILE	0	-0.045	0.000	35.550	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.019	0.011	30.774	0.001	0.001	0.000	0.000	0.000	0.000
137	A	137	THR	0	-0.006	-0.011	33.095	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.923	0.964	27.853	0.044	0.044	0.000	0.000	0.000	0.000
139	A	139	MET	0	-0.030	0.013	34.416	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.856	-0.943	31.957	-0.039	-0.039	0.000	0.000	0.000	0.000
141	A	141	GLY	0	-0.001	-0.005	36.470	0.002	0.002	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.766	0.869	39.090	0.021	0.021	0.000	0.000	0.000	0.000
143	A	143	THR	0	-0.014	-0.009	37.004	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	PRO	0	0.013	0.021	38.208	0.001	0.001	0.000	0.000	0.000	0.000
145	A	145	VAL	0	0.035	0.014	36.577	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	146	PRO	0	0.035	0.029	36.664	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.849	-0.943	39.722	-0.020	-0.020	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.882	0.941	38.832	0.027	0.027	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.933	-0.974	33.881	-0.034	-0.034	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.059	0.004	38.132	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	ILE	0	0.052	0.006	38.857	0.001	0.001	0.000	0.000	0.000	0.000
152	A	152	GLN	0	0.107	0.057	41.539	0.001	0.001	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.075	-0.027	41.684	0.002	0.002	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.039	0.004	35.988	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.019	-0.001	41.783	0.001	0.001	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.969	0.994	44.633	0.013	0.013	0.000	0.000	0.000	0.000
157	A	157	HIS	0	-0.048	-0.012	41.990	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	GLN	0	-0.077	-0.045	45.173	0.002	0.002	0.000	0.000	0.000	0.000
159	A	159	THR	0	0.065	0.052	40.506	0.002	0.002	0.000	0.000	0.000	0.000
160	A	160	SER	0	-0.046	-0.011	39.451	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	MET	0	-0.052	-0.014	38.356	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.003	0.002	33.566	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	ILE	0	-0.002	-0.006	35.543	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	164	PHE	0	0.011	0.007	29.857	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.001	0.006	34.330	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	166	SER	0	0.075	0.003	36.114	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	VAL	0	0.024	0.031	37.814	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	GLN	0	0.040	0.020	40.992	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.883	-0.960	40.397	-0.020	-0.020	0.000	0.000	0.000	0.000
170	A	170	ILE	0	0.026	0.008	43.120	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.911	-0.958	44.585	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.953	0.978	44.270	0.017	0.017	0.000	0.000	0.000	0.000
173	A	173	VAL	0	-0.005	-0.003	41.810	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	VAL	0	0.039	0.024	44.261	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	SER	0	-0.057	-0.027	47.191	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.931	0.950	42.724	0.019	0.019	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.006	0.000	43.055	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.023	-0.009	46.765	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.950	-0.960	49.136	-0.013	-0.013	0.000	0.000	0.000	0.000
180	A	180	GLY	0	-0.073	-0.041	47.606	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	GLY	0	-0.020	-0.013	48.683	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.079	-0.042	43.663	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	PRO	0	0.105	0.065	49.926	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.962	1.031	51.902	0.006	0.006	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.875	-0.942	53.081	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	186	THR	0	-0.113	-0.131	47.622	0.001	0.001	0.000	0.000	0.000	0.000
187	A	187	PRO	0	-0.017	-0.004	47.054	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	ILE	0	0.006	-0.007	43.603	0.000	0.000	0.000	0.000	0.000	0.000
189	A	189	ALA	0	-0.048	-0.018	41.992	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	VAL	0	0.014	0.023	40.477	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	191	ILE	0	0.030	0.014	36.693	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	TYR	0	-0.016	-0.022	36.609	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.946	0.981	31.550	0.008	0.008	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.045	0.022	32.628	0.002	0.002	0.000	0.000	0.000	0.000
195	A	195	THR	0	-0.007	-0.010	30.938	0.001	0.001	0.000	0.000	0.000	0.000
196	A	196	TRP	0	-0.004	0.027	28.168	0.001	0.001	0.000	0.000	0.000	0.000
197	A	197	ALA	0	0.049	0.016	33.164	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	ASP	-1	-0.949	-0.982	35.418	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.896	-0.913	36.235	0.007	0.007	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.935	0.964	37.579	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	ILE	0	0.021	0.008	40.154	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	202	VAL	0	-0.035	-0.013	42.325	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	LYS	1	0.994	0.987	44.557	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	204	GLY	0	-0.069	-0.043	46.729	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	THR	0	-0.017	0.002	48.947	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	LEU	0	0.069	0.018	46.768	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	SER	0	-0.076	-0.070	50.147	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.869	-0.909	51.562	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	209	ILE	0	0.047	0.037	45.664	0.000	0.000	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.038	0.019	48.300	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	VAL	0	0.014	-0.011	49.390	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	LYS	1	0.975	0.998	49.250	0.001	0.001	0.000	0.000	0.000	0.000
213	A	213	VAL	0	0.002	0.004	44.507	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.944	0.974	46.868	0.007	0.007	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.988	-0.998	49.001	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	216	ASN	0	0.006	0.011	45.818	0.001	0.001	0.000	0.000	0.000	0.000
217	A	217	ASN	0	-0.081	-0.013	46.057	0.000	0.000	0.000	0.000	0.000	0.000
218	A	218	ILE	0	-0.028	-0.022	40.697	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	219	ASN	0	0.007	-0.006	40.480	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	220	LYS	1	0.933	0.960	35.856	0.012	0.012	0.000	0.000	0.000	0.000
221	A	221	THR	0	0.000	-0.001	32.320	0.001	0.001	0.000	0.000	0.000	0.000
222	A	222	ALA	0	0.015	0.013	35.556	0.002	0.002	0.000	0.000	0.000	0.000
223	A	223	LEU	0	-0.014	0.011	32.296	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	224	ILE	0	-0.045	-0.032	36.023	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	MET	0	0.017	0.021	37.543	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	VAL	0	0.016	0.001	39.864	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	GLY	0	0.095	0.030	42.389	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	ARG	1	0.950	0.965	44.889	0.001	0.001	0.000	0.000	0.000	0.000
229	A	229	PHE	0	0.061	0.041	39.933	0.000	0.000	0.000	0.000	0.000	0.000
230	A	230	LEU	0	-0.059	-0.028	41.847	0.001	0.001	0.000	0.000	0.000	0.000
231	A	231	GLY	0	-0.099	-0.053	45.210	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.940	-0.949	44.606	0.007	0.007	0.000	0.000	0.000	0.000

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