FMO DATABASE

FMODB ID: G6VQ1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2680268.67925
FMO2-HF: Nuclear repulsion	2589874.370455
FMO2-HF: Total energy	-90394.308795
FMO2-MP2: Total energy	-90656.363859

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.
-26.278	-15.846	9.197	-5.955	-13.674	-0.026

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 : 0.000 / 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	0.786	0.892	2.520	-16.063	-11.416	3.216	-2.147	-5.715	0.012
4	A	4	VAL	0	0.064	0.032	3.574	0.127	0.301	0.007	0.070	-0.252	0.000
5	A	5	HIS	1	0.804	0.883	6.225	-0.901	-0.901	0.000	0.000	0.000	0.000
6	A	6	PHE	0	0.015	0.008	9.222	-0.061	-0.061	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.013	-0.018	12.231	0.081	0.081	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.013	0.023	15.201	-0.039	-0.039	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.015	-0.024	18.851	0.019	0.019	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.001	0.016	21.189	0.003	0.003	0.000	0.000	0.000	0.000
11	A	11	PRO	0	-0.051	-0.033	24.260	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.021	-0.004	27.156	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.857	-0.921	28.408	0.067	0.067	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.866	0.913	26.646	-0.058	-0.058	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.948	-0.979	25.672	0.094	0.094	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.065	-0.023	26.629	0.007	0.007	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.051	0.001	19.003	0.007	0.007	0.000	0.000	0.000	0.000
18	A	18	THR	0	0.030	0.004	18.872	0.015	0.015	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.047	0.025	18.950	0.012	0.012	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.946	0.965	12.765	-0.544	-0.544	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.057	0.019	15.368	0.034	0.034	0.000	0.000	0.000	0.000
22	A	22	TYR	0	0.073	0.042	16.969	0.008	0.008	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.922	0.979	14.817	-0.271	-0.271	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.014	0.006	10.386	0.011	0.011	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.006	-0.007	13.950	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.007	-0.020	16.500	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.095	-0.065	13.561	-0.018	-0.018	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.018	0.016	12.845	0.031	0.031	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.808	-0.885	11.851	0.280	0.280	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.011	-0.004	11.315	-0.032	-0.032	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.022	0.009	12.683	0.007	0.007	0.000	0.000	0.000	0.000
32	A	32	ILE	0	0.019	0.015	12.547	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	33	TYR	0	0.050	0.027	16.118	0.004	0.004	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.046	0.022	19.244	-0.014	-0.014	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.013	0.000	21.861	0.007	0.007	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.048	-0.027	24.784	0.006	0.006	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.022	-0.016	24.833	0.004	0.004	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.010	0.007	21.371	0.006	0.006	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.025	-0.034	24.726	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	40	PRO	0	0.016	-0.003	25.455	0.006	0.006	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.798	-0.868	25.899	0.057	0.057	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.019	-0.004	22.358	0.007	0.007	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.020	-0.022	20.765	0.011	0.011	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.877	-0.923	22.872	0.063	0.063	0.000	0.000	0.000	0.000
45	A	45	TYR	0	-0.074	-0.054	21.638	0.005	0.005	0.000	0.000	0.000	0.000
46	A	46	CYS	0	-0.065	-0.025	18.404	0.012	0.012	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.853	0.920	14.739	-0.248	-0.248	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.932	-0.960	20.687	0.065	0.065	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.956	-0.969	20.332	0.079	0.079	0.000	0.000	0.000	0.000
50	A	50	CYS	0	-0.108	-0.043	16.338	0.007	0.007	0.000	0.000	0.000	0.000
51	A	51	GLN	0	-0.003	0.001	15.432	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.029	0.006	16.514	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	53	HIS	0	0.044	0.023	15.672	-0.019	-0.019	0.000	0.000	0.000	0.000
54	A	54	ASN	0	0.029	0.006	18.895	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	SER	0	0.041	-0.004	18.405	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.052	-0.027	20.238	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	57	HIS	0	-0.089	-0.043	23.228	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	MET	0	0.012	0.041	16.842	0.004	0.004	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.888	-0.938	20.371	-0.150	-0.150	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.018	-0.015	15.886	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.048	-0.032	14.719	-0.030	-0.030	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.856	-0.933	15.804	-0.127	-0.127	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.013	-0.016	13.422	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.018	-0.014	10.775	-0.034	-0.034	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.785	-0.866	10.748	-0.376	-0.376	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.021	0.031	11.792	0.002	0.002	0.000	0.000	0.000	0.000
67	A	67	MET	0	-0.091	-0.050	8.137	0.003	0.003	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.806	0.899	6.905	0.295	0.295	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.879	-0.939	7.439	-0.083	-0.083	0.000	0.000	0.000	0.000
70	A	70	GLY	0	-0.018	-0.001	8.671	0.140	0.140	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.042	-0.036	2.361	-0.681	-0.225	1.111	-0.289	-1.277	-0.004
72	A	72	GLU	-1	-0.905	-0.961	5.161	0.401	0.481	-0.001	0.000	-0.079	0.000
73	A	73	ASN	0	-0.094	-0.045	7.467	0.114	0.114	0.000	0.000	0.000	0.000
74	A	74	ASN	0	-0.130	-0.062	6.487	0.563	0.563	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.939	0.983	7.800	-0.288	-0.288	0.000	0.000	0.000	0.000
76	A	76	SER	0	-0.011	0.008	7.664	0.034	0.034	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.022	0.011	7.435	-0.097	-0.097	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.010	-0.014	9.122	0.032	0.032	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.807	0.917	11.872	0.059	0.059	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.015	0.000	13.674	0.028	0.028	0.000	0.000	0.000	0.000
81	A	81	GLN	0	-0.003	-0.019	16.627	-0.047	-0.047	0.000	0.000	0.000	0.000
82	A	82	THR	0	0.006	-0.010	19.102	0.022	0.022	0.000	0.000	0.000	0.000
83	A	83	GLY	0	-0.001	0.017	22.378	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.814	-0.894	20.361	0.105	0.105	0.000	0.000	0.000	0.000
85	A	85	PHE	0	0.041	-0.003	15.751	-0.021	-0.021	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.079	-0.060	20.234	-0.021	-0.021	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.035	-0.019	21.662	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	88	TYR	0	-0.032	-0.027	24.996	0.002	0.002	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.073	0.049	20.901	0.002	0.002	0.000	0.000	0.000	0.000
90	A	90	SER	0	-0.033	-0.022	19.874	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	91	ILE	0	0.049	0.030	14.332	-0.017	-0.017	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.841	0.906	15.384	0.118	0.118	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.907	-0.947	16.121	-0.187	-0.187	0.000	0.000	0.000	0.000
94	A	94	GLN	0	0.047	0.006	13.061	-0.039	-0.039	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.018	0.009	11.155	-0.091	-0.091	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.852	-0.919	11.560	-0.334	-0.334	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.801	-0.897	12.832	-0.469	-0.469	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.040	0.010	7.020	-0.044	-0.044	0.000	0.000	0.000	0.000
99	A	99	ASN	0	-0.029	-0.010	8.135	-0.342	-0.342	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.796	0.899	9.886	0.325	0.325	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.017	-0.012	8.450	0.058	0.058	0.000	0.000	0.000	0.000
102	A	102	ASN	0	-0.107	-0.042	6.911	-0.040	-0.040	0.000	0.000	0.000	0.000
103	A	103	ILE	0	0.018	0.014	3.113	-1.369	-0.810	0.053	-0.106	-0.507	0.000
104	A	104	ASP	-1	-0.795	-0.888	2.174	-8.044	-3.985	4.790	-3.347	-5.502	-0.033
105	A	105	TYR	0	-0.026	-0.022	3.516	-0.349	0.108	0.021	-0.136	-0.342	-0.001
106	A	106	ASP	-1	-0.874	-0.928	5.876	1.947	1.947	0.000	0.000	0.000	0.000
107	A	107	CYS	0	0.005	0.014	8.829	-0.178	-0.178	0.000	0.000	0.000	0.000
108	A	108	THR	0	-0.053	-0.032	12.468	0.103	0.103	0.000	0.000	0.000	0.000
109	A	109	PRO	0	0.032	0.013	14.867	-0.034	-0.034	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.008	0.004	18.505	0.019	0.019	0.000	0.000	0.000	0.000
111	A	111	VAL	0	0.010	0.002	21.480	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	112	SER	0	0.064	0.026	25.286	-0.011	-0.011	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.080	0.028	26.847	0.002	0.002	0.000	0.000	0.000	0.000
114	A	114	PHE	0	0.017	0.009	28.504	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.003	0.018	27.517	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.041	0.020	30.678	0.001	0.001	0.000	0.000	0.000	0.000
117	A	117	ALA	0	-0.006	-0.020	32.044	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	118	ALA	0	-0.018	-0.004	34.864	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	119	SER	0	0.018	0.003	33.558	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.049	-0.027	35.886	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.061	-0.051	37.562	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	122	GLY	0	-0.027	0.007	39.254	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.093	-0.037	39.325	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.905	-0.958	38.463	0.044	0.044	0.000	0.000	0.000	0.000
125	A	125	TYR	0	-0.052	-0.061	34.353	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.039	-0.006	37.363	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	127	VAL	0	0.077	0.040	39.924	0.002	0.002	0.000	0.000	0.000	0.000
128	A	128	PRO	0	0.038	0.000	42.974	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.946	-0.971	45.504	0.019	0.019	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.072	-0.009	45.986	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	131	SER	0	-0.050	-0.041	42.112	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	GLN	0	0.028	0.012	40.663	0.002	0.002	0.000	0.000	0.000	0.000
133	A	133	SER	0	-0.040	-0.025	37.821	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	VAL	0	0.017	0.002	35.090	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	ILE	0	-0.029	0.011	35.740	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.022	0.011	30.862	0.001	0.001	0.000	0.000	0.000	0.000
137	A	137	THR	0	-0.014	-0.014	33.254	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.853	0.902	28.043	0.030	0.030	0.000	0.000	0.000	0.000
139	A	139	MET	0	-0.076	-0.016	34.541	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.771	-0.848	32.093	-0.028	-0.028	0.000	0.000	0.000	0.000
141	A	141	GLY	0	-0.009	-0.017	36.536	0.002	0.002	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.752	0.845	39.677	0.014	0.014	0.000	0.000	0.000	0.000
143	A	143	THR	0	0.022	-0.002	36.920	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	144	PRO	0	-0.016	0.012	38.831	0.002	0.002	0.000	0.000	0.000	0.000
145	A	145	VAL	0	0.046	0.017	37.047	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	146	PRO	0	0.014	0.022	36.934	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.771	-0.917	40.044	-0.012	-0.012	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.876	0.947	39.118	0.021	0.021	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.935	-0.972	33.934	-0.021	-0.021	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.037	0.007	38.240	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	ILE	0	0.056	0.009	38.629	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	GLN	0	0.035	0.018	41.667	0.002	0.002	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.066	-0.021	42.218	0.002	0.002	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.018	-0.009	35.709	0.002	0.002	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.027	0.005	41.931	0.002	0.002	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.946	0.989	44.792	0.005	0.005	0.000	0.000	0.000	0.000
157	A	157	HIS	0	-0.036	-0.006	42.138	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	GLN	0	-0.060	-0.047	45.352	0.002	0.002	0.000	0.000	0.000	0.000
159	A	159	THR	0	0.054	0.041	40.770	0.002	0.002	0.000	0.000	0.000	0.000
160	A	160	SER	0	-0.054	-0.015	39.690	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	161	MET	0	-0.048	-0.016	38.562	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.004	0.000	33.727	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	ILE	0	-0.002	-0.008	35.715	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	164	PHE	0	0.018	0.014	29.539	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.001	0.002	34.477	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	166	SER	0	0.078	0.012	36.238	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	VAL	0	0.023	0.030	37.919	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	GLN	0	0.032	0.017	41.113	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.843	-0.921	40.697	-0.013	-0.013	0.000	0.000	0.000	0.000
170	A	170	ILE	0	0.004	-0.002	43.220	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.842	-0.914	44.710	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.944	0.977	44.375	0.011	0.011	0.000	0.000	0.000	0.000
173	A	173	VAL	0	0.025	0.014	41.517	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	VAL	0	0.037	0.022	44.388	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	SER	0	-0.005	-0.008	47.334	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.883	0.934	43.701	0.010	0.010	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.013	0.010	43.104	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.029	-0.009	46.915	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.952	-0.963	49.199	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	180	GLY	0	-0.097	-0.051	47.749	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	181	GLY	0	-0.006	-0.002	48.827	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.063	-0.012	43.874	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	PRO	0	0.052	0.024	50.102	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.943	0.965	52.088	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.810	-0.884	53.266	0.009	0.009	0.000	0.000	0.000	0.000
186	A	186	THR	0	-0.040	-0.028	47.600	0.001	0.001	0.000	0.000	0.000	0.000
187	A	187	PRO	0	-0.020	-0.007	47.590	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	188	ILE	0	-0.005	-0.009	43.743	0.000	0.000	0.000	0.000	0.000	0.000
189	A	189	ALA	0	-0.033	-0.011	42.146	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	VAL	0	0.004	0.011	40.561	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	191	ILE	0	0.027	0.015	37.062	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	TYR	0	-0.017	-0.023	36.788	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.816	0.898	32.252	-0.019	-0.019	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.036	0.022	32.856	0.002	0.002	0.000	0.000	0.000	0.000
195	A	195	THR	0	-0.007	-0.021	31.207	0.005	0.005	0.000	0.000	0.000	0.000
196	A	196	TRP	0	-0.032	0.010	28.417	0.002	0.002	0.000	0.000	0.000	0.000
197	A	197	ALA	0	0.052	0.018	33.369	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	198	ASP	-1	-0.853	-0.925	35.392	0.021	0.021	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.857	-0.880	36.243	0.033	0.033	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.892	0.932	37.777	-0.014	-0.014	0.000	0.000	0.000	0.000
201	A	201	ILE	0	0.032	0.011	40.320	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	202	VAL	0	-0.037	-0.012	42.529	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	203	LYS	1	0.995	0.988	44.752	-0.020	-0.020	0.000	0.000	0.000	0.000
204	A	204	GLY	0	-0.043	-0.037	46.935	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	205	THR	0	-0.004	-0.008	49.151	0.001	0.001	0.000	0.000	0.000	0.000
206	A	206	LEU	0	0.046	0.006	47.015	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	SER	0	-0.123	-0.058	50.322	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.760	-0.845	51.775	0.008	0.008	0.000	0.000	0.000	0.000
209	A	209	ILE	0	0.069	0.036	45.988	0.000	0.000	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.025	0.011	48.459	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	VAL	0	-0.007	-0.016	49.532	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	LYS	1	0.886	0.952	49.407	-0.010	-0.010	0.000	0.000	0.000	0.000
213	A	213	VAL	0	0.001	0.006	44.633	0.001	0.001	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.827	0.905	47.011	0.000	0.000	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.942	-0.970	49.134	0.006	0.006	0.000	0.000	0.000	0.000
216	A	216	ASN	0	0.024	0.018	45.999	0.002	0.002	0.000	0.000	0.000	0.000
217	A	217	ASN	0	-0.069	-0.010	46.580	0.001	0.001	0.000	0.000	0.000	0.000
218	A	218	ILE	0	-0.042	-0.030	40.867	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	219	ASN	0	0.002	0.005	40.700	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	220	LYS	1	0.973	0.967	35.891	0.001	0.001	0.000	0.000	0.000	0.000
221	A	221	THR	0	0.001	-0.001	32.476	0.000	0.000	0.000	0.000	0.000	0.000
222	A	222	ALA	0	-0.003	0.009	35.700	0.003	0.003	0.000	0.000	0.000	0.000
223	A	223	LEU	0	-0.022	0.002	32.241	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	224	ILE	0	-0.047	-0.031	36.199	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	MET	0	0.020	0.019	37.792	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	VAL	0	0.012	-0.007	40.064	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	GLY	0	0.108	0.038	42.593	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	ARG	1	0.874	0.893	45.100	-0.011	-0.011	0.000	0.000	0.000	0.000
229	A	229	PHE	0	0.055	0.039	39.788	0.000	0.000	0.000	0.000	0.000	0.000
230	A	230	LEU	0	-0.026	-0.014	42.074	0.001	0.001	0.000	0.000	0.000	0.000
231	A	231	GLY	0	-0.095	-0.055	45.423	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.947	-0.949	44.671	0.023	0.023	0.000	0.000	0.000	0.000

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