FMO DATABASE

FMODB ID: G5ZM1

Calculation Name: 4GJ1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4GJ1

Chain ID: A

ChEMBL ID:

UniProt ID: Q9PM74

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	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	234
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2909767.741848
FMO2-HF: Nuclear repulsion	2819714.930491
FMO2-HF: Total energy	-90052.811357
FMO2-MP2: Total energy	-90314.760535

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:2:THR)

Summations of interaction energy for fragment #1(A:2:THR)

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.
-32.446	-31.97	32.124	-14.564	-18.036	-0.051

Interaction energy analysis for fragmet #1(A:2:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.030 / q_NPA : -0.027

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	4	ILE	0	0.014	0.011	3.721	-1.560	0.364	0.001	-0.889	-1.036	0.001
4	A	5	ILE	0	-0.011	-0.001	5.418	0.329	0.329	0.000	0.000	0.000	0.000
5	A	6	PRO	0	-0.021	-0.008	8.282	0.087	0.087	0.000	0.000	0.000	0.000
6	A	7	ALA	0	-0.010	-0.004	11.301	0.061	0.061	0.000	0.000	0.000	0.000
7	A	8	LEU	0	-0.063	-0.027	13.929	0.028	0.028	0.000	0.000	0.000	0.000
8	A	9	ASP	-1	-0.760	-0.850	17.704	-0.355	-0.355	0.000	0.000	0.000	0.000
9	A	10	LEU	0	-0.010	-0.017	20.270	0.014	0.014	0.000	0.000	0.000	0.000
10	A	11	ILE	0	0.000	0.004	23.635	0.000	0.000	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.844	-0.898	27.169	-0.126	-0.126	0.000	0.000	0.000	0.000
12	A	13	GLY	0	0.000	0.007	27.839	0.009	0.009	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.877	-0.923	27.215	-0.148	-0.148	0.000	0.000	0.000	0.000
14	A	15	VAL	0	-0.005	-0.006	20.975	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	16	VAL	0	-0.032	-0.029	22.651	0.012	0.012	0.000	0.000	0.000	0.000
16	A	17	ARG	1	0.810	0.871	15.184	0.382	0.382	0.000	0.000	0.000	0.000
17	A	18	LEU	0	0.006	0.019	21.597	0.019	0.019	0.000	0.000	0.000	0.000
18	A	19	VAL	0	-0.013	-0.004	21.469	-0.030	-0.030	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.827	0.886	19.651	0.325	0.325	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.037	0.016	23.333	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.927	-0.949	25.364	-0.144	-0.144	0.000	0.000	0.000	0.000
22	A	23	TYR	0	-0.012	-0.009	28.236	0.010	0.010	0.000	0.000	0.000	0.000
23	A	24	GLU	-1	-0.897	-0.928	25.834	-0.196	-0.196	0.000	0.000	0.000	0.000
24	A	25	GLN	0	-0.011	-0.022	26.309	0.015	0.015	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.852	0.914	25.785	0.134	0.134	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.853	0.940	22.639	0.228	0.228	0.000	0.000	0.000	0.000
27	A	28	VAL	0	0.032	0.008	25.103	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	29	TYR	0	-0.047	-0.059	20.777	0.000	0.000	0.000	0.000	0.000	0.000
29	A	30	LYS	1	0.973	0.981	25.651	0.149	0.149	0.000	0.000	0.000	0.000
30	A	31	TYR	0	-0.065	-0.035	21.281	0.015	0.015	0.000	0.000	0.000	0.000
31	A	32	ASN	0	0.060	0.022	24.806	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	33	PRO	0	0.070	0.028	22.385	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	34	LEU	0	0.047	0.033	21.665	-0.016	-0.016	0.000	0.000	0.000	0.000
34	A	35	LYS	1	0.938	0.960	22.405	0.105	0.105	0.000	0.000	0.000	0.000
35	A	36	LYS	1	0.816	0.911	18.276	0.275	0.275	0.000	0.000	0.000	0.000
36	A	37	PHE	0	0.061	0.021	15.732	-0.020	-0.020	0.000	0.000	0.000	0.000
37	A	38	LYS	1	0.804	0.883	17.773	0.101	0.101	0.000	0.000	0.000	0.000
38	A	39	GLU	-1	-0.883	-0.916	18.461	-0.252	-0.252	0.000	0.000	0.000	0.000
39	A	40	TYR	0	0.058	0.003	14.034	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.763	-0.869	14.541	-0.160	-0.160	0.000	0.000	0.000	0.000
41	A	42	LYS	1	0.919	0.962	16.176	0.139	0.139	0.000	0.000	0.000	0.000
42	A	43	ALA	0	-0.023	-0.004	15.186	0.021	0.021	0.000	0.000	0.000	0.000
43	A	44	GLY	0	0.042	0.017	13.263	-0.034	-0.034	0.000	0.000	0.000	0.000
44	A	45	ALA	0	-0.014	0.008	10.843	0.010	0.010	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.869	0.904	10.011	0.232	0.232	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.743	-0.829	7.950	-0.016	-0.016	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.016	-0.001	10.684	-0.135	-0.135	0.000	0.000	0.000	0.000
48	A	49	HIS	0	0.053	0.027	12.409	0.035	0.035	0.000	0.000	0.000	0.000
49	A	50	LEU	0	0.033	0.018	14.239	0.005	0.005	0.000	0.000	0.000	0.000
50	A	51	VAL	0	0.001	-0.001	17.031	0.006	0.006	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.726	-0.854	19.558	-0.149	-0.149	0.000	0.000	0.000	0.000
52	A	53	LEU	0	-0.001	-0.014	21.913	0.007	0.007	0.000	0.000	0.000	0.000
53	A	54	THR	0	-0.005	-0.021	24.723	0.003	0.003	0.000	0.000	0.000	0.000
54	A	55	GLY	0	0.031	0.009	27.073	0.008	0.008	0.000	0.000	0.000	0.000
55	A	56	ALA	0	-0.085	-0.029	24.033	0.003	0.003	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.849	0.909	26.064	0.179	0.179	0.000	0.000	0.000	0.000
57	A	58	ASP	-1	-0.757	-0.849	29.295	-0.092	-0.092	0.000	0.000	0.000	0.000
58	A	59	PRO	0	0.000	0.018	29.564	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	60	SER	0	-0.096	-0.076	30.613	0.005	0.005	0.000	0.000	0.000	0.000
60	A	61	LYS	1	0.853	0.908	32.230	0.095	0.095	0.000	0.000	0.000	0.000
61	A	62	ARG	1	0.818	0.899	24.852	0.147	0.147	0.000	0.000	0.000	0.000
62	A	63	GLN	0	-0.053	-0.038	25.938	0.013	0.013	0.000	0.000	0.000	0.000
63	A	64	PHE	0	0.017	-0.018	27.325	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.055	0.030	27.849	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	66	LEU	0	-0.037	-0.005	25.516	0.002	0.002	0.000	0.000	0.000	0.000
66	A	67	ILE	0	0.009	-0.008	22.440	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	68	GLU	-1	-0.832	-0.894	23.869	-0.072	-0.072	0.000	0.000	0.000	0.000
68	A	69	LYS	1	0.776	0.871	25.839	0.094	0.094	0.000	0.000	0.000	0.000
69	A	70	LEU	0	-0.059	-0.027	21.701	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	71	ALA	0	0.019	-0.003	21.163	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	72	LYS	1	0.803	0.908	22.238	0.071	0.071	0.000	0.000	0.000	0.000
72	A	73	GLU	-1	-0.796	-0.871	23.994	-0.078	-0.078	0.000	0.000	0.000	0.000
73	A	74	VAL	0	-0.070	-0.031	17.836	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	75	SER	0	-0.049	-0.028	19.492	0.014	0.014	0.000	0.000	0.000	0.000
75	A	76	VAL	0	-0.067	-0.023	14.244	0.027	0.027	0.000	0.000	0.000	0.000
76	A	77	ASN	0	-0.024	-0.019	11.578	-0.013	-0.013	0.000	0.000	0.000	0.000
77	A	78	LEU	0	0.019	0.023	13.783	-0.071	-0.071	0.000	0.000	0.000	0.000
78	A	79	GLN	0	0.000	-0.008	11.459	0.074	0.074	0.000	0.000	0.000	0.000
79	A	80	VAL	0	0.025	0.007	15.489	-0.023	-0.023	0.000	0.000	0.000	0.000
80	A	81	GLY	0	0.049	0.018	18.270	0.002	0.002	0.000	0.000	0.000	0.000
81	A	82	GLY	0	0.010	0.002	19.078	0.006	0.006	0.000	0.000	0.000	0.000
82	A	83	GLY	0	0.006	0.006	22.019	0.020	0.020	0.000	0.000	0.000	0.000
83	A	84	ILE	0	-0.054	-0.009	20.908	0.017	0.017	0.000	0.000	0.000	0.000
84	A	85	ARG	1	0.852	0.916	23.866	0.133	0.133	0.000	0.000	0.000	0.000
85	A	86	SER	0	0.001	-0.006	26.718	0.011	0.011	0.000	0.000	0.000	0.000
86	A	87	LYS	1	0.874	0.907	26.914	0.042	0.042	0.000	0.000	0.000	0.000
87	A	88	GLU	-1	-0.855	-0.933	27.846	-0.069	-0.069	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.778	-0.868	26.409	-0.132	-0.132	0.000	0.000	0.000	0.000
89	A	90	VAL	0	0.005	0.003	22.489	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	91	LYS	1	0.873	0.922	24.460	0.041	0.041	0.000	0.000	0.000	0.000
91	A	92	ALA	0	0.044	0.032	26.807	0.004	0.004	0.000	0.000	0.000	0.000
92	A	93	LEU	0	-0.007	-0.011	22.404	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	94	LEU	0	-0.015	-0.003	20.572	0.000	0.000	0.000	0.000	0.000	0.000
94	A	95	ASP	-1	-0.827	-0.891	23.678	-0.036	-0.036	0.000	0.000	0.000	0.000
95	A	96	CYS	0	-0.102	-0.056	24.976	0.003	0.003	0.000	0.000	0.000	0.000
96	A	97	GLY	0	0.023	0.004	23.240	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	98	VAL	0	-0.080	-0.031	18.653	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.854	0.930	14.271	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	100	ARG	1	0.726	0.825	10.711	0.249	0.249	0.000	0.000	0.000	0.000
100	A	101	VAL	0	0.013	0.008	16.288	-0.033	-0.033	0.000	0.000	0.000	0.000
101	A	102	VAL	0	-0.031	-0.021	15.068	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	103	ILE	0	0.033	0.033	17.811	0.009	0.009	0.000	0.000	0.000	0.000
103	A	104	GLY	0	0.080	0.019	18.890	-0.035	-0.035	0.000	0.000	0.000	0.000
104	A	105	SER	0	-0.006	0.005	20.703	0.007	0.007	0.000	0.000	0.000	0.000
105	A	106	MET	0	0.024	0.006	23.751	0.008	0.008	0.000	0.000	0.000	0.000
106	A	107	ALA	0	0.057	0.031	21.535	0.014	0.014	0.000	0.000	0.000	0.000
107	A	108	ILE	0	0.003	0.008	23.570	0.007	0.007	0.000	0.000	0.000	0.000
108	A	109	LYS	1	0.845	0.924	26.271	0.157	0.157	0.000	0.000	0.000	0.000
109	A	110	ASP	-1	-0.793	-0.876	28.043	-0.071	-0.071	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.036	0.021	26.279	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	112	THR	0	-0.016	-0.027	26.996	0.003	0.003	0.000	0.000	0.000	0.000
112	A	113	LEU	0	0.051	0.030	27.825	0.003	0.003	0.000	0.000	0.000	0.000
113	A	114	CYS	0	-0.065	-0.029	23.393	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	115	LEU	0	-0.017	-0.013	23.758	0.001	0.001	0.000	0.000	0.000	0.000
115	A	116	GLU	-1	-0.900	-0.933	25.580	-0.041	-0.041	0.000	0.000	0.000	0.000
116	A	117	ILE	0	0.002	0.001	22.499	0.007	0.007	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.010	-0.016	18.699	0.005	0.005	0.000	0.000	0.000	0.000
118	A	119	LYS	1	0.878	0.938	22.387	0.026	0.026	0.000	0.000	0.000	0.000
119	A	120	GLU	-1	-0.895	-0.918	25.158	-0.033	-0.033	0.000	0.000	0.000	0.000
120	A	121	PHE	0	0.012	-0.008	22.390	0.005	0.005	0.000	0.000	0.000	0.000
121	A	122	GLY	0	0.040	0.033	20.940	0.012	0.012	0.000	0.000	0.000	0.000
122	A	123	SER	0	0.005	-0.010	16.751	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.778	-0.858	12.805	0.123	0.123	0.000	0.000	0.000	0.000
124	A	125	ALA	0	0.019	0.007	15.473	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	126	ILE	0	-0.032	-0.008	17.231	-0.031	-0.031	0.000	0.000	0.000	0.000
126	A	127	VAL	0	-0.034	-0.016	13.034	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	128	LEU	0	0.002	0.002	15.341	0.023	0.023	0.000	0.000	0.000	0.000
128	A	129	ALA	0	-0.014	-0.012	15.179	-0.063	-0.063	0.000	0.000	0.000	0.000
129	A	130	LEU	0	-0.036	-0.031	15.508	0.058	0.058	0.000	0.000	0.000	0.000
130	A	131	ASP	-1	-0.833	-0.892	15.981	-0.420	-0.420	0.000	0.000	0.000	0.000
131	A	132	THR	0	-0.072	-0.056	15.867	0.040	0.040	0.000	0.000	0.000	0.000
132	A	133	ILE	0	0.027	0.004	18.640	-0.014	-0.014	0.000	0.000	0.000	0.000
133	A	134	LEU	0	-0.034	0.000	20.354	0.007	0.007	0.000	0.000	0.000	0.000
134	A	135	LYS	1	0.881	0.934	21.923	0.132	0.132	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-0.906	-0.955	25.719	-0.106	-0.106	0.000	0.000	0.000	0.000
136	A	137	ASP	-1	-0.816	-0.917	21.928	-0.130	-0.130	0.000	0.000	0.000	0.000
137	A	138	TYR	0	0.001	-0.003	17.476	-0.021	-0.021	0.000	0.000	0.000	0.000
138	A	139	VAL	0	0.004	0.011	20.791	0.008	0.008	0.000	0.000	0.000	0.000
139	A	140	VAL	0	0.018	0.021	20.170	-0.028	-0.028	0.000	0.000	0.000	0.000
140	A	141	ALA	0	-0.071	-0.036	21.127	0.026	0.026	0.000	0.000	0.000	0.000
141	A	150	ASP	-1	-0.846	-0.917	26.349	-0.120	-0.120	0.000	0.000	0.000	0.000
142	A	151	LYS	1	0.833	0.906	25.216	0.107	0.107	0.000	0.000	0.000	0.000
143	A	152	LYS	1	0.917	0.945	23.185	0.071	0.071	0.000	0.000	0.000	0.000
144	A	153	LEU	0	0.012	-0.012	15.460	0.004	0.004	0.000	0.000	0.000	0.000
145	A	154	MET	0	0.039	0.014	17.711	-0.020	-0.020	0.000	0.000	0.000	0.000
146	A	155	GLU	-1	-0.803	-0.877	19.539	-0.078	-0.078	0.000	0.000	0.000	0.000
147	A	156	VAL	0	-0.041	-0.016	20.524	0.014	0.014	0.000	0.000	0.000	0.000
148	A	157	LEU	0	-0.016	-0.012	15.045	0.001	0.001	0.000	0.000	0.000	0.000
149	A	158	ASP	-1	-0.842	-0.926	18.455	-0.043	-0.043	0.000	0.000	0.000	0.000
150	A	159	PHE	0	-0.026	-0.007	20.569	0.018	0.018	0.000	0.000	0.000	0.000
151	A	160	TYR	0	-0.004	-0.037	19.521	0.016	0.016	0.000	0.000	0.000	0.000
152	A	161	SER	0	0.023	0.029	17.351	0.014	0.014	0.000	0.000	0.000	0.000
153	A	162	ASN	0	-0.079	-0.026	18.779	0.039	0.039	0.000	0.000	0.000	0.000
154	A	163	LYS	1	0.827	0.896	21.513	0.038	0.038	0.000	0.000	0.000	0.000
155	A	164	GLY	0	0.007	0.019	19.565	0.003	0.003	0.000	0.000	0.000	0.000
156	A	165	LEU	0	-0.037	-0.018	15.689	0.017	0.017	0.000	0.000	0.000	0.000
157	A	166	LYS	1	0.889	0.945	10.653	-0.311	-0.311	0.000	0.000	0.000	0.000
158	A	167	HIS	0	-0.014	-0.027	9.403	-0.182	-0.182	0.000	0.000	0.000	0.000
159	A	168	ILE	0	0.015	0.006	10.946	0.062	0.062	0.000	0.000	0.000	0.000
160	A	169	LEU	0	-0.013	-0.001	10.388	-0.182	-0.182	0.000	0.000	0.000	0.000
161	A	170	CYS	0	-0.038	-0.007	10.852	0.128	0.128	0.000	0.000	0.000	0.000
162	A	171	THR	0	0.012	0.000	11.797	-0.123	-0.123	0.000	0.000	0.000	0.000
163	A	172	ASP	-1	-0.746	-0.841	13.723	-0.267	-0.267	0.000	0.000	0.000	0.000
164	A	173	ILE	0	-0.019	-0.017	15.655	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	174	SER	0	0.020	-0.003	18.707	0.040	0.040	0.000	0.000	0.000	0.000
166	A	175	LYS	1	0.746	0.872	14.900	0.338	0.338	0.000	0.000	0.000	0.000
167	A	176	ASP	-1	-0.836	-0.913	16.169	-0.357	-0.357	0.000	0.000	0.000	0.000
168	A	177	GLY	0	0.035	0.026	16.188	-0.047	-0.047	0.000	0.000	0.000	0.000
169	A	178	THR	0	-0.007	-0.020	18.702	0.014	0.014	0.000	0.000	0.000	0.000
170	A	179	MET	0	-0.044	-0.013	17.431	0.024	0.024	0.000	0.000	0.000	0.000
171	A	180	GLN	0	0.021	0.020	17.063	-0.013	-0.013	0.000	0.000	0.000	0.000
172	A	181	GLY	0	0.048	0.033	13.563	0.016	0.016	0.000	0.000	0.000	0.000
173	A	182	VAL	0	0.017	0.001	8.477	0.010	0.010	0.000	0.000	0.000	0.000
174	A	183	ASN	0	-0.054	-0.040	11.612	0.103	0.103	0.000	0.000	0.000	0.000
175	A	184	VAL	0	0.021	-0.007	9.279	-0.053	-0.053	0.000	0.000	0.000	0.000
176	A	185	ARG	1	0.942	0.979	10.763	0.089	0.089	0.000	0.000	0.000	0.000
177	A	186	LEU	0	0.030	0.022	12.680	0.023	0.023	0.000	0.000	0.000	0.000
178	A	187	TYR	0	0.016	-0.022	8.003	-0.058	-0.058	0.000	0.000	0.000	0.000
179	A	188	LYS	1	0.894	0.955	8.493	-0.168	-0.168	0.000	0.000	0.000	0.000
180	A	189	LEU	0	0.040	0.035	10.579	0.055	0.055	0.000	0.000	0.000	0.000
181	A	190	ILE	0	-0.009	-0.014	11.216	0.026	0.026	0.000	0.000	0.000	0.000
182	A	191	HIS	0	-0.017	-0.011	7.429	0.006	0.006	0.000	0.000	0.000	0.000
183	A	192	GLU	-1	-0.968	-0.986	10.255	0.100	0.100	0.000	0.000	0.000	0.000
184	A	193	ILE	0	-0.028	-0.007	13.295	0.038	0.038	0.000	0.000	0.000	0.000
185	A	194	PHE	0	-0.043	-0.025	13.296	0.031	0.031	0.000	0.000	0.000	0.000
186	A	195	PRO	0	0.032	0.017	10.726	-0.072	-0.072	0.000	0.000	0.000	0.000
187	A	196	ASN	0	-0.037	-0.021	10.060	0.057	0.057	0.000	0.000	0.000	0.000
188	A	197	ILE	0	-0.017	0.004	10.663	0.035	0.035	0.000	0.000	0.000	0.000
189	A	198	CYS	0	-0.041	-0.018	7.621	-0.024	-0.024	0.000	0.000	0.000	0.000
190	A	199	ILE	0	0.022	0.005	6.666	-0.034	-0.034	0.000	0.000	0.000	0.000
191	A	200	GLN	0	-0.003	0.021	5.786	-0.981	-0.981	0.000	0.000	0.000	0.000
192	A	201	ALA	0	0.044	0.012	5.798	0.378	0.378	0.000	0.000	0.000	0.000
193	A	202	SER	0	-0.031	-0.029	7.500	-0.017	-0.017	0.000	0.000	0.000	0.000
194	A	203	GLY	0	0.058	0.034	10.615	0.076	0.076	0.000	0.000	0.000	0.000
195	A	204	GLY	0	-0.026	-0.016	12.204	-0.058	-0.058	0.000	0.000	0.000	0.000
196	A	205	VAL	0	-0.081	-0.038	8.953	0.032	0.032	0.000	0.000	0.000	0.000
197	A	206	ALA	0	-0.006	0.006	11.651	0.030	0.030	0.000	0.000	0.000	0.000
198	A	207	SER	0	-0.051	-0.047	12.066	0.055	0.055	0.000	0.000	0.000	0.000
199	A	208	LEU	0	0.069	0.019	9.487	-0.087	-0.087	0.000	0.000	0.000	0.000
200	A	209	LYS	1	0.880	0.926	8.664	0.024	0.024	0.000	0.000	0.000	0.000
201	A	210	ASP	-1	-0.776	-0.865	8.815	-0.404	-0.404	0.000	0.000	0.000	0.000
202	A	211	LEU	0	0.006	-0.002	4.953	-0.052	-0.052	0.000	0.000	0.000	0.000
203	A	212	GLU	-1	-0.839	-0.910	4.009	-0.144	0.049	0.000	-0.045	-0.148	0.000
204	A	213	ASN	0	-0.077	-0.045	6.264	0.487	0.487	0.000	0.000	0.000	0.000
205	A	214	LEU	0	0.000	-0.012	3.704	-0.067	0.146	0.003	-0.043	-0.172	0.000
206	A	215	LYS	1	0.848	0.930	2.499	-3.221	-0.878	1.994	-1.839	-2.498	0.004
207	A	216	GLY	0	-0.033	-0.011	1.887	-5.630	-9.886	9.026	-2.051	-2.719	0.029
208	A	217	ILE	0	-0.049	-0.015	3.630	-2.922	-2.465	0.008	-0.011	-0.453	0.001
209	A	218	CYS	0	-0.009	0.012	2.799	-0.859	0.473	0.175	-0.542	-0.965	0.000
210	A	219	SER	0	-0.005	-0.001	1.703	-16.651	-20.888	15.506	-6.519	-4.750	-0.066
211	A	220	GLY	0	0.008	-0.009	2.508	-0.893	0.726	2.428	-2.130	-1.916	-0.018
212	A	221	VAL	0	-0.004	0.002	2.923	-0.143	0.304	0.215	0.078	-0.741	0.000
213	A	222	ILE	0	0.015	0.016	5.341	0.229	0.219	-0.001	-0.001	0.012	0.000
214	A	223	VAL	0	-0.032	-0.015	7.637	0.077	0.077	0.000	0.000	0.000	0.000
215	A	224	GLY	0	0.050	0.024	10.454	0.060	0.060	0.000	0.000	0.000	0.000
216	A	225	LYS	1	0.916	0.938	14.245	0.306	0.306	0.000	0.000	0.000	0.000
217	A	226	ALA	0	0.038	0.020	12.683	0.038	0.038	0.000	0.000	0.000	0.000
218	A	227	LEU	0	0.013	0.021	11.152	0.025	0.025	0.000	0.000	0.000	0.000
219	A	228	LEU	0	-0.053	-0.026	15.048	0.049	0.049	0.000	0.000	0.000	0.000
220	A	229	ASP	-1	-0.802	-0.870	18.190	-0.224	-0.224	0.000	0.000	0.000	0.000
221	A	230	GLY	0	-0.011	0.006	18.274	0.022	0.022	0.000	0.000	0.000	0.000
222	A	231	VAL	0	-0.039	-0.013	15.714	0.016	0.016	0.000	0.000	0.000	0.000
223	A	232	PHE	0	0.002	0.001	9.580	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	233	SER	0	-0.022	-0.042	14.200	-0.024	-0.024	0.000	0.000	0.000	0.000
225	A	234	VAL	0	0.024	0.000	10.782	-0.085	-0.085	0.000	0.000	0.000	0.000
226	A	235	GLU	-1	-0.825	-0.890	10.482	-0.423	-0.423	0.000	0.000	0.000	0.000
227	A	236	GLU	-1	-0.906	-0.956	11.655	-0.317	-0.317	0.000	0.000	0.000	0.000
228	A	237	GLY	0	0.051	0.017	8.053	-0.010	-0.010	0.000	0.000	0.000	0.000
229	A	238	ILE	0	-0.018	-0.014	6.591	-0.316	-0.316	0.000	0.000	0.000	0.000
230	A	239	ARG	1	0.918	0.966	7.457	0.186	0.186	0.000	0.000	0.000	0.000
231	A	240	CYS	0	-0.057	-0.012	7.774	0.041	0.041	0.000	0.000	0.000	0.000
232	A	241	LEU	0	0.032	0.018	2.322	-0.199	-0.143	2.768	-0.479	-2.346	-0.002
233	A	242	ALA	0	-0.019	0.011	4.082	-0.185	-0.014	0.000	-0.064	-0.107	0.000
234	A	243	ASN	0	-0.002	0.000	3.711	0.351	0.575	0.001	-0.029	-0.197	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:2:THR)