FMO DATABASE

FMODB ID: 85QJY

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	OptAll
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	-2685108.742852
FMO2-HF: Nuclear repulsion	2594713.3118
FMO2-HF: Total energy	-90395.431052
FMO2-MP2: Total energy	-90657.270717

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.
-36.078	-33.16	18.782	-6.987	-14.715	-0.003

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 : 0.031 / q_NPA : 0.048

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	0.786	0.880	2.046	-27.039	-28.885	12.155	-3.340	-6.970	0.035
4	A	4	VAL	0	0.057	0.020	4.470	0.146	0.340	-0.001	-0.025	-0.169	0.000
5	A	5	HIS	1	0.814	0.891	6.831	-0.351	-0.351	0.000	0.000	0.000	0.000
6	A	6	PHE	0	0.021	0.014	10.017	-0.045	-0.045	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.016	-0.022	13.002	0.084	0.084	0.000	0.000	0.000	0.000
8	A	8	GLY	0	-0.004	0.003	16.124	-0.034	-0.034	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.026	-0.032	19.698	0.017	0.017	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.043	0.038	21.688	0.006	0.006	0.000	0.000	0.000	0.000
11	A	11	PRO	0	-0.090	-0.047	24.836	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.025	-0.012	28.264	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.837	-0.911	29.458	0.043	0.043	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.829	0.891	27.316	-0.036	-0.036	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.957	-0.976	26.022	0.068	0.068	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.049	-0.019	26.462	0.005	0.005	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.030	0.007	19.617	0.002	0.002	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.002	-0.005	18.760	0.014	0.014	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.034	0.009	18.826	0.008	0.008	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.937	0.966	11.847	-0.465	-0.465	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.070	0.031	15.074	0.016	0.016	0.000	0.000	0.000	0.000
22	A	22	TYR	0	0.051	0.035	16.860	0.000	0.000	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.946	0.987	14.844	-0.203	-0.203	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.019	-0.008	10.084	0.012	0.012	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.011	0.000	13.654	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	26	SER	0	0.016	-0.019	16.716	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.080	-0.051	13.607	0.002	0.002	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.012	0.009	13.507	0.034	0.034	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.816	-0.891	12.375	0.254	0.254	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.006	0.000	11.755	-0.017	-0.017	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.016	0.002	13.260	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	32	ILE	0	0.030	0.023	12.851	0.003	0.003	0.000	0.000	0.000	0.000
33	A	33	TYR	0	0.034	0.017	16.578	0.002	0.002	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.027	0.024	19.868	-0.012	-0.012	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.019	0.009	22.418	0.007	0.007	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.034	-0.026	25.290	0.006	0.006	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.021	-0.006	25.248	0.007	0.007	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.017	-0.005	22.178	0.005	0.005	0.000	0.000	0.000	0.000
39	A	39	ASN	0	0.002	-0.012	25.487	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	40	PRO	0	0.006	-0.008	25.951	0.004	0.004	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.796	-0.863	26.537	0.032	0.032	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.039	-0.014	22.937	0.007	0.007	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.027	-0.029	21.164	0.007	0.007	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.862	-0.916	23.409	0.039	0.039	0.000	0.000	0.000	0.000
45	A	45	TYR	0	-0.075	-0.055	21.488	0.009	0.009	0.000	0.000	0.000	0.000
46	A	46	CYS	0	-0.081	-0.028	18.935	0.008	0.008	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.845	0.917	14.720	-0.218	-0.218	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.920	-0.955	20.741	0.051	0.051	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.942	-0.965	20.088	0.074	0.074	0.000	0.000	0.000	0.000
50	A	50	CYS	0	-0.127	-0.055	16.681	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	51	GLN	0	0.009	0.001	15.497	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.020	0.006	16.793	-0.023	-0.023	0.000	0.000	0.000	0.000
53	A	53	HIS	0	0.037	0.021	16.257	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	54	ASN	0	0.017	-0.006	19.276	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	55	SER	0	0.053	-0.008	18.971	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.071	-0.026	20.895	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	57	HIS	0	-0.085	-0.043	23.806	0.005	0.005	0.000	0.000	0.000	0.000
58	A	58	MET	0	0.019	0.044	17.253	0.004	0.004	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.874	-0.935	20.635	-0.211	-0.211	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.001	-0.008	16.370	-0.014	-0.014	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.036	-0.027	14.797	-0.038	-0.038	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.858	-0.932	15.745	-0.200	-0.200	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.027	-0.021	14.309	-0.014	-0.014	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.018	-0.018	11.099	-0.050	-0.050	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.803	-0.874	10.984	-0.522	-0.522	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.009	0.009	11.799	-0.017	-0.017	0.000	0.000	0.000	0.000
67	A	67	MET	0	-0.075	-0.032	8.587	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.804	0.903	7.221	0.382	0.382	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.862	-0.931	7.445	-0.229	-0.229	0.000	0.000	0.000	0.000
70	A	70	GLY	0	-0.012	0.000	9.121	0.160	0.160	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.044	-0.030	2.300	-0.417	-0.157	1.058	-0.255	-1.063	-0.002
72	A	72	GLU	-1	-0.883	-0.953	5.358	0.173	0.266	-0.001	0.000	-0.091	0.000
73	A	73	ASN	0	-0.108	-0.068	7.093	0.345	0.345	0.000	0.000	0.000	0.000
74	A	74	ASN	0	-0.124	-0.061	6.694	0.667	0.667	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.928	0.977	8.045	-0.134	-0.134	0.000	0.000	0.000	0.000
76	A	76	SER	0	-0.002	0.012	8.092	-0.017	-0.017	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.045	0.025	7.989	-0.054	-0.054	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.030	-0.020	9.737	0.015	0.015	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.807	0.897	12.479	0.134	0.134	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.033	0.025	14.359	0.027	0.027	0.000	0.000	0.000	0.000
81	A	81	GLN	0	-0.008	-0.021	17.658	-0.048	-0.048	0.000	0.000	0.000	0.000
82	A	82	THR	0	0.001	-0.009	20.156	0.021	0.021	0.000	0.000	0.000	0.000
83	A	83	GLY	0	-0.009	0.004	23.367	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.798	-0.889	20.831	0.067	0.067	0.000	0.000	0.000	0.000
85	A	85	PHE	0	0.027	-0.002	16.364	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.084	-0.056	21.047	-0.018	-0.018	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.042	-0.020	22.367	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	88	TYR	0	0.011	-0.009	25.201	0.001	0.001	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.046	0.032	21.558	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	90	SER	0	-0.023	-0.014	20.212	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	91	ILE	0	0.044	0.034	14.712	-0.024	-0.024	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.833	0.907	15.827	0.151	0.151	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.876	-0.943	16.413	-0.236	-0.236	0.000	0.000	0.000	0.000
94	A	94	GLN	0	0.027	0.005	13.665	-0.055	-0.055	0.000	0.000	0.000	0.000
95	A	95	VAL	0	0.014	0.007	11.275	-0.103	-0.103	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.866	-0.914	11.948	-0.378	-0.378	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.785	-0.883	13.164	-0.575	-0.575	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.012	0.004	7.384	-0.068	-0.068	0.000	0.000	0.000	0.000
99	A	99	ASN	0	-0.003	-0.001	8.396	-0.379	-0.379	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.772	0.882	10.374	0.429	0.429	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.019	-0.022	8.571	0.061	0.061	0.000	0.000	0.000	0.000
102	A	102	ASN	0	-0.098	-0.034	6.999	-0.094	-0.094	0.000	0.000	0.000	0.000
103	A	103	ILE	0	0.019	0.020	3.424	-1.407	-0.965	0.016	-0.071	-0.387	0.000
104	A	104	ASP	-1	-0.814	-0.905	2.259	-7.691	-4.058	5.556	-3.313	-5.877	-0.036
105	A	105	TYR	0	-0.027	-0.027	3.827	0.153	0.295	-0.001	0.017	-0.158	0.000
106	A	106	ASP	-1	-0.880	-0.926	6.477	1.787	1.787	0.000	0.000	0.000	0.000
107	A	107	CYS	0	-0.010	0.000	8.921	-0.251	-0.251	0.000	0.000	0.000	0.000
108	A	108	THR	0	-0.035	-0.021	12.591	0.105	0.105	0.000	0.000	0.000	0.000
109	A	109	PRO	0	0.046	0.022	14.961	-0.038	-0.038	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.015	0.007	18.682	0.014	0.014	0.000	0.000	0.000	0.000
111	A	111	VAL	0	0.007	0.005	21.790	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	112	SER	0	0.039	0.013	25.520	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.059	0.019	27.052	0.003	0.003	0.000	0.000	0.000	0.000
114	A	114	PHE	0	0.041	0.012	28.861	0.002	0.002	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.015	0.028	27.833	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.046	0.037	31.193	0.002	0.002	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.000	-0.014	32.433	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	ALA	0	-0.030	-0.011	35.184	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	119	SER	0	0.004	-0.009	33.392	0.002	0.002	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.047	-0.039	35.892	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.062	-0.052	37.905	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	122	GLY	0	-0.023	0.016	39.425	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.078	-0.035	39.493	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.881	-0.944	38.368	0.032	0.032	0.000	0.000	0.000	0.000
125	A	125	TYR	0	-0.062	-0.072	34.458	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.058	-0.007	37.699	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	127	VAL	0	0.057	0.035	40.101	0.002	0.002	0.000	0.000	0.000	0.000
128	A	128	PRO	0	0.056	0.016	42.865	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.955	-0.978	45.362	0.013	0.013	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.064	-0.002	46.196	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	131	SER	0	-0.036	-0.040	42.539	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	GLN	0	0.044	0.022	40.455	0.002	0.002	0.000	0.000	0.000	0.000
133	A	133	SER	0	-0.036	-0.026	37.951	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	VAL	0	0.017	0.017	35.344	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	ILE	0	-0.025	0.004	35.760	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.001	0.004	31.216	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	THR	0	0.016	0.009	33.540	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.802	0.870	28.488	0.054	0.054	0.000	0.000	0.000	0.000
139	A	139	MET	0	-0.045	-0.014	35.127	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.786	-0.854	32.761	-0.049	-0.049	0.000	0.000	0.000	0.000
141	A	141	GLY	0	-0.007	-0.005	36.991	0.003	0.003	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.768	0.852	39.811	0.027	0.027	0.000	0.000	0.000	0.000
143	A	143	THR	0	0.016	0.016	37.102	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	144	PRO	0	-0.016	0.000	39.535	0.003	0.003	0.000	0.000	0.000	0.000
145	A	145	VAL	0	0.057	0.023	37.513	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	146	PRO	0	-0.006	0.005	37.367	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.766	-0.882	40.463	-0.022	-0.022	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.910	0.954	39.280	0.033	0.033	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.944	-0.961	34.428	-0.035	-0.035	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.028	-0.012	38.709	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	ILE	0	0.021	-0.010	39.124	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	GLN	0	-0.009	-0.023	42.134	0.001	0.001	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.065	-0.027	42.262	0.003	0.003	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.018	-0.007	35.755	0.003	0.003	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.041	0.014	42.103	0.002	0.002	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.856	0.942	45.078	0.014	0.014	0.000	0.000	0.000	0.000
157	A	157	HIS	0	-0.022	-0.003	42.731	0.002	0.002	0.000	0.000	0.000	0.000
158	A	158	GLN	0	-0.063	-0.045	45.487	0.003	0.003	0.000	0.000	0.000	0.000
159	A	159	THR	0	0.007	0.004	41.016	0.002	0.002	0.000	0.000	0.000	0.000
160	A	160	SER	0	-0.053	-0.031	39.917	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	161	MET	0	-0.035	-0.008	39.143	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.006	-0.003	34.700	0.002	0.002	0.000	0.000	0.000	0.000
163	A	163	ILE	0	-0.018	-0.007	36.573	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	164	PHE	0	0.037	0.017	29.883	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	LEU	0	0.010	0.001	35.169	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	166	SER	0	0.048	0.008	36.625	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	VAL	0	0.030	0.036	38.312	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	GLN	0	0.020	0.004	41.460	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.827	-0.912	41.566	-0.027	-0.027	0.000	0.000	0.000	0.000
170	A	170	ILE	0	0.038	0.016	44.058	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.820	-0.901	45.285	-0.012	-0.012	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.902	0.979	44.726	0.022	0.022	0.000	0.000	0.000	0.000
173	A	173	VAL	0	0.063	0.031	41.872	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	VAL	0	0.009	0.005	44.732	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	SER	0	-0.048	-0.043	47.855	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.898	0.942	44.513	0.022	0.022	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.013	0.011	43.649	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.037	-0.020	47.387	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.884	-0.937	49.463	-0.017	-0.017	0.000	0.000	0.000	0.000
180	A	180	GLY	0	-0.011	-0.012	47.973	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	GLY	0	-0.004	0.007	48.819	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.071	-0.011	44.356	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	PRO	0	0.029	0.017	50.731	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.876	0.928	52.943	0.006	0.006	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.806	-0.882	54.099	0.001	0.001	0.000	0.000	0.000	0.000
186	A	186	THR	0	-0.033	-0.022	48.410	0.001	0.001	0.000	0.000	0.000	0.000
187	A	187	PRO	0	-0.024	-0.005	48.365	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	188	ILE	0	-0.005	-0.008	44.514	0.000	0.000	0.000	0.000	0.000	0.000
189	A	189	ALA	0	-0.018	-0.009	42.649	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	VAL	0	-0.026	-0.017	41.231	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	191	ILE	0	0.024	0.007	37.566	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	TYR	0	-0.012	-0.027	37.488	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.803	0.881	32.931	0.003	0.003	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.058	0.027	33.628	0.002	0.002	0.000	0.000	0.000	0.000
195	A	195	THR	0	-0.011	-0.009	31.673	0.002	0.002	0.000	0.000	0.000	0.000
196	A	196	TRP	0	-0.008	0.029	29.020	0.002	0.002	0.000	0.000	0.000	0.000
197	A	197	ALA	0	0.039	0.015	33.895	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	ASP	-1	-0.839	-0.902	35.949	0.002	0.002	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.876	-0.900	36.602	0.015	0.015	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.872	0.919	38.275	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	201	ILE	0	0.028	0.021	41.017	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	202	VAL	0	-0.021	-0.009	43.032	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	LYS	1	0.936	0.954	45.182	-0.010	-0.010	0.000	0.000	0.000	0.000
204	A	204	GLY	0	-0.018	-0.012	47.681	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	THR	0	0.018	0.014	49.821	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	LEU	0	0.038	0.008	47.751	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	SER	0	-0.096	-0.052	51.139	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.719	-0.829	52.699	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	ILE	0	0.037	0.020	46.346	0.000	0.000	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.035	0.008	48.911	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	211	VAL	0	-0.041	-0.015	49.994	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	212	LYS	1	0.861	0.926	49.744	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	213	VAL	0	0.014	0.010	45.151	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.818	0.897	47.620	0.011	0.011	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.914	-0.961	49.799	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	216	ASN	0	-0.014	-0.009	46.991	0.002	0.002	0.000	0.000	0.000	0.000
217	A	217	ASN	0	-0.051	-0.007	47.669	0.000	0.000	0.000	0.000	0.000	0.000
218	A	218	ILE	0	-0.014	-0.003	41.460	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	219	ASN	0	0.014	0.013	41.189	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	220	LYS	1	0.966	0.972	36.132	0.018	0.018	0.000	0.000	0.000	0.000
221	A	221	THR	0	-0.002	-0.008	32.930	0.001	0.001	0.000	0.000	0.000	0.000
222	A	222	ALA	0	-0.007	0.005	36.162	0.002	0.002	0.000	0.000	0.000	0.000
223	A	223	LEU	0	0.000	0.015	32.787	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	224	ILE	0	-0.024	-0.009	36.706	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	MET	0	-0.005	0.008	38.263	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	VAL	0	0.023	-0.004	40.729	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	GLY	0	0.109	0.049	43.069	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	ARG	1	0.870	0.889	45.601	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	229	PHE	0	0.075	0.049	40.257	0.000	0.000	0.000	0.000	0.000	0.000
230	A	230	LEU	0	-0.022	-0.005	42.609	0.001	0.001	0.000	0.000	0.000	0.000
231	A	231	GLY	0	-0.064	-0.034	45.638	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.947	-0.953	45.056	0.015	0.015	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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