FMO DATABASE

FMODB ID: 2J2YR

Calculation Name: 3RK6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3RK6

Chain ID: A

ChEMBL ID:

UniProt ID: Q9H074

Base Structure: X-ray

Registration Date: 2023-06-21

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	217
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2638354.375712
FMO2-HF: Nuclear repulsion	2550508.297025
FMO2-HF: Total energy	-87846.078688
FMO2-MP2: Total energy	-88099.403216

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:78:THR)

Summations of interaction energy for fragment #1(A:78: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.
-58.542	-71.272	47.601	-20.498	-14.373	-0.075

Interaction energy analysis for fragmet #1(A:78:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.029 / q_NPA : -0.061

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	80	SER	0	-0.008	-0.017	1.836	-9.762	-11.216	8.860	-3.661	-3.745	0.033
4	A	81	GLU	-1	-0.847	-0.877	1.596	-52.019	-63.952	38.737	-16.641	-10.163	-0.108
5	A	82	TYR	0	-0.006	-0.011	3.710	0.425	0.959	0.005	-0.159	-0.380	0.000
6	A	83	VAL	0	-0.016	-0.016	5.483	0.586	0.586	0.000	0.000	0.000	0.000
7	A	84	GLN	0	-0.056	-0.033	6.880	0.180	0.180	0.000	0.000	0.000	0.000
8	A	85	ASP	-1	-0.840	-0.929	8.070	-1.556	-1.556	0.000	0.000	0.000	0.000
9	A	86	PHE	0	-0.026	-0.010	9.731	0.190	0.190	0.000	0.000	0.000	0.000
10	A	87	LEU	0	-0.033	-0.018	10.760	0.118	0.118	0.000	0.000	0.000	0.000
11	A	88	ASN	0	-0.012	0.004	10.709	0.211	0.211	0.000	0.000	0.000	0.000
12	A	89	HIS	0	-0.013	-0.015	13.823	0.062	0.062	0.000	0.000	0.000	0.000
13	A	90	LEU	0	-0.015	-0.014	15.673	0.068	0.068	0.000	0.000	0.000	0.000
14	A	91	THR	0	-0.091	-0.068	16.641	0.064	0.064	0.000	0.000	0.000	0.000
15	A	92	GLU	-1	-0.989	-0.990	17.211	-0.401	-0.401	0.000	0.000	0.000	0.000
16	A	93	GLN	0	-0.047	-0.022	18.842	0.047	0.047	0.000	0.000	0.000	0.000
17	A	94	PRO	0	-0.011	-0.005	21.048	0.004	0.004	0.000	0.000	0.000	0.000
18	A	95	GLY	0	-0.031	-0.018	22.282	0.012	0.012	0.000	0.000	0.000	0.000
19	A	96	SER	0	0.011	0.013	18.175	0.023	0.023	0.000	0.000	0.000	0.000
20	A	97	PHE	0	0.046	0.004	19.325	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	98	GLU	-1	-0.791	-0.877	20.351	-0.109	-0.109	0.000	0.000	0.000	0.000
22	A	99	THR	0	-0.055	-0.018	20.770	0.015	0.015	0.000	0.000	0.000	0.000
23	A	100	GLU	-1	-0.840	-0.911	15.950	-0.376	-0.376	0.000	0.000	0.000	0.000
24	A	101	ILE	0	-0.033	-0.011	16.530	-0.021	-0.021	0.000	0.000	0.000	0.000
25	A	102	GLU	-1	-0.821	-0.887	16.974	-0.062	-0.062	0.000	0.000	0.000	0.000
26	A	103	GLN	0	-0.006	0.002	13.854	0.013	0.013	0.000	0.000	0.000	0.000
27	A	104	PHE	0	0.040	0.035	9.806	0.024	0.024	0.000	0.000	0.000	0.000
28	A	105	ALA	0	0.014	-0.013	12.499	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	106	GLU	-1	-0.885	-0.928	14.584	0.027	0.027	0.000	0.000	0.000	0.000
30	A	107	THR	0	-0.029	-0.015	8.724	0.008	0.008	0.000	0.000	0.000	0.000
31	A	108	LEU	0	-0.003	-0.002	8.889	0.061	0.061	0.000	0.000	0.000	0.000
32	A	109	ASN	0	0.017	0.010	11.141	0.119	0.119	0.000	0.000	0.000	0.000
33	A	110	GLY	0	-0.024	0.009	12.087	0.046	0.046	0.000	0.000	0.000	0.000
34	A	111	CYS	0	-0.108	-0.064	6.869	0.002	0.002	0.000	0.000	0.000	0.000
35	A	112	VAL	0	-0.011	0.006	8.416	0.141	0.141	0.000	0.000	0.000	0.000
36	A	113	THR	0	-0.004	-0.010	10.239	-0.022	-0.022	0.000	0.000	0.000	0.000
37	A	114	THR	0	0.011	-0.001	10.824	-0.021	-0.021	0.000	0.000	0.000	0.000
38	A	115	ASP	-1	-0.801	-0.891	12.665	0.300	0.300	0.000	0.000	0.000	0.000
39	A	116	ASP	-1	-0.943	-0.962	9.600	0.773	0.773	0.000	0.000	0.000	0.000
40	A	117	ALA	0	0.073	0.040	8.189	0.056	0.056	0.000	0.000	0.000	0.000
41	A	118	LEU	0	-0.022	-0.017	9.132	-0.034	-0.034	0.000	0.000	0.000	0.000
42	A	119	GLN	0	-0.035	-0.024	12.092	-0.027	-0.027	0.000	0.000	0.000	0.000
43	A	120	GLU	-1	-0.821	-0.922	4.294	2.746	2.869	-0.001	-0.037	-0.085	0.000
44	A	121	LEU	0	0.004	0.002	9.038	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	122	VAL	0	-0.044	-0.024	10.070	-0.081	-0.081	0.000	0.000	0.000	0.000
46	A	123	GLU	-1	-0.784	-0.868	11.222	0.275	0.275	0.000	0.000	0.000	0.000
47	A	124	LEU	0	-0.014	0.000	6.385	-0.092	-0.092	0.000	0.000	0.000	0.000
48	A	125	ILE	0	0.034	0.010	10.758	-0.129	-0.129	0.000	0.000	0.000	0.000
49	A	126	TYR	0	-0.044	-0.037	13.647	-0.067	-0.067	0.000	0.000	0.000	0.000
50	A	127	GLN	0	0.002	-0.003	13.163	-0.102	-0.102	0.000	0.000	0.000	0.000
51	A	128	GLN	0	0.041	0.061	13.533	-0.021	-0.021	0.000	0.000	0.000	0.000
52	A	129	ALA	0	-0.012	-0.012	15.349	-0.035	-0.035	0.000	0.000	0.000	0.000
53	A	130	THR	0	-0.071	-0.038	18.222	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	131	SER	0	-0.054	-0.045	17.209	0.004	0.004	0.000	0.000	0.000	0.000
55	A	132	ILE	0	0.001	0.014	16.299	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	133	PRO	0	0.003	-0.013	19.562	0.009	0.009	0.000	0.000	0.000	0.000
57	A	134	ASN	0	-0.057	-0.039	22.742	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	135	PHE	0	0.090	0.053	16.526	0.007	0.007	0.000	0.000	0.000	0.000
59	A	136	SER	0	-0.032	-0.006	21.181	0.004	0.004	0.000	0.000	0.000	0.000
60	A	137	TYR	0	0.042	0.025	23.225	0.004	0.004	0.000	0.000	0.000	0.000
61	A	138	MET	0	-0.003	0.022	18.997	0.010	0.010	0.000	0.000	0.000	0.000
62	A	139	GLY	0	0.068	0.029	18.603	0.000	0.000	0.000	0.000	0.000	0.000
63	A	140	ALA	0	-0.008	0.002	19.643	0.015	0.015	0.000	0.000	0.000	0.000
64	A	141	ARG	1	0.758	0.856	22.411	0.095	0.095	0.000	0.000	0.000	0.000
65	A	142	LEU	0	0.031	0.016	14.816	0.005	0.005	0.000	0.000	0.000	0.000
66	A	143	CYS	0	-0.040	-0.026	18.527	0.020	0.020	0.000	0.000	0.000	0.000
67	A	144	ASN	0	-0.005	-0.020	19.525	0.020	0.020	0.000	0.000	0.000	0.000
68	A	145	TYR	0	-0.012	-0.025	18.444	0.008	0.008	0.000	0.000	0.000	0.000
69	A	146	LEU	0	0.041	0.010	14.700	0.004	0.004	0.000	0.000	0.000	0.000
70	A	147	SER	0	-0.106	-0.065	18.526	0.017	0.017	0.000	0.000	0.000	0.000
71	A	148	HIS	0	-0.059	-0.039	20.722	0.016	0.016	0.000	0.000	0.000	0.000
72	A	149	HIS	1	0.842	0.927	19.363	0.028	0.028	0.000	0.000	0.000	0.000
73	A	150	LEU	0	-0.014	0.014	13.965	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	151	THR	0	-0.035	-0.036	17.050	0.018	0.018	0.000	0.000	0.000	0.000
75	A	152	ILE	0	-0.033	0.009	14.396	0.003	0.003	0.000	0.000	0.000	0.000
76	A	153	SER	0	-0.020	-0.030	17.604	-0.012	-0.012	0.000	0.000	0.000	0.000
77	A	154	PRO	0	-0.016	0.000	16.297	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	155	GLN	0	-0.020	-0.015	19.084	-0.013	-0.013	0.000	0.000	0.000	0.000
79	A	156	SER	0	-0.076	-0.061	18.234	-0.013	-0.013	0.000	0.000	0.000	0.000
80	A	157	GLY	0	0.007	0.003	20.348	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	158	ASN	0	0.030	0.007	18.670	0.017	0.017	0.000	0.000	0.000	0.000
82	A	159	PHE	0	0.092	0.037	14.280	0.000	0.000	0.000	0.000	0.000	0.000
83	A	160	ARG	1	0.849	0.915	18.025	-0.060	-0.060	0.000	0.000	0.000	0.000
84	A	161	GLN	0	-0.004	-0.002	21.584	0.003	0.003	0.000	0.000	0.000	0.000
85	A	162	LEU	0	0.026	0.020	15.623	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	163	LEU	0	0.059	0.029	18.044	0.005	0.005	0.000	0.000	0.000	0.000
87	A	164	LEU	0	-0.017	-0.012	19.447	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	165	GLN	0	-0.017	-0.003	20.851	0.000	0.000	0.000	0.000	0.000	0.000
89	A	166	ARG	1	0.847	0.910	16.464	-0.245	-0.245	0.000	0.000	0.000	0.000
90	A	167	CYS	0	-0.058	-0.033	20.339	-0.016	-0.016	0.000	0.000	0.000	0.000
91	A	168	ARG	1	0.822	0.894	23.247	-0.097	-0.097	0.000	0.000	0.000	0.000
92	A	169	THR	0	-0.011	0.006	20.806	0.000	0.000	0.000	0.000	0.000	0.000
93	A	170	GLU	-1	-0.738	-0.854	20.874	0.134	0.134	0.000	0.000	0.000	0.000
94	A	171	TYR	0	-0.050	-0.015	24.689	-0.015	-0.015	0.000	0.000	0.000	0.000
95	A	172	GLU	-1	-0.896	-0.944	27.538	0.067	0.067	0.000	0.000	0.000	0.000
96	A	173	VAL	0	-0.009	0.000	26.760	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	174	LYS	1	0.847	0.915	29.742	-0.051	-0.051	0.000	0.000	0.000	0.000
98	A	175	ASP	-1	-0.829	-0.901	30.993	0.035	0.035	0.000	0.000	0.000	0.000
99	A	176	GLN	0	-0.021	-0.014	31.460	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	177	ALA	0	-0.001	0.001	28.331	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	178	ALA	0	0.009	0.011	30.139	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	179	LYS	1	0.817	0.898	33.168	-0.029	-0.029	0.000	0.000	0.000	0.000
103	A	180	GLY	0	0.035	0.029	31.846	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	181	ASP	-1	-0.789	-0.879	30.682	-0.012	-0.012	0.000	0.000	0.000	0.000
105	A	182	GLU	-1	-0.831	-0.899	31.574	-0.028	-0.028	0.000	0.000	0.000	0.000
106	A	183	VAL	0	-0.054	-0.027	26.978	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	184	THR	0	0.001	-0.038	26.774	0.003	0.003	0.000	0.000	0.000	0.000
108	A	185	ARG	1	0.778	0.856	26.960	0.007	0.007	0.000	0.000	0.000	0.000
109	A	186	LYS	1	0.792	0.883	26.334	0.035	0.035	0.000	0.000	0.000	0.000
110	A	187	ARG	1	0.861	0.935	17.654	-0.100	-0.100	0.000	0.000	0.000	0.000
111	A	188	PHE	0	0.039	0.015	24.158	0.006	0.006	0.000	0.000	0.000	0.000
112	A	189	HIS	1	0.843	0.895	26.815	0.002	0.002	0.000	0.000	0.000	0.000
113	A	190	ALA	0	0.027	0.036	22.759	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	191	PHE	0	0.053	0.015	22.780	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	192	VAL	0	-0.029	-0.013	24.337	0.001	0.001	0.000	0.000	0.000	0.000
116	A	193	LEU	0	-0.022	-0.018	27.045	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	194	PHE	0	-0.001	0.010	19.741	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	195	LEU	0	0.005	-0.004	24.001	0.002	0.002	0.000	0.000	0.000	0.000
119	A	196	GLY	0	0.002	-0.003	26.457	0.000	0.000	0.000	0.000	0.000	0.000
120	A	197	GLU	-1	-0.830	-0.941	25.808	-0.024	-0.024	0.000	0.000	0.000	0.000
121	A	198	LEU	0	-0.020	-0.004	22.467	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	199	TYR	0	-0.053	-0.048	25.960	0.002	0.002	0.000	0.000	0.000	0.000
123	A	200	LEU	0	-0.037	-0.018	29.535	0.000	0.000	0.000	0.000	0.000	0.000
124	A	201	ASN	0	-0.062	-0.036	26.420	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	202	LEU	0	-0.020	0.004	23.346	0.000	0.000	0.000	0.000	0.000	0.000
126	A	203	GLU	-1	-0.843	-0.883	26.558	0.009	0.009	0.000	0.000	0.000	0.000
127	A	204	ILE	0	-0.040	-0.026	27.218	0.009	0.009	0.000	0.000	0.000	0.000
128	A	205	LYS	1	0.898	0.945	29.397	-0.041	-0.041	0.000	0.000	0.000	0.000
129	A	206	GLY	0	0.054	0.022	31.770	0.006	0.006	0.000	0.000	0.000	0.000
130	A	207	THR	0	0.006	-0.011	34.444	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	208	ASN	0	0.016	0.011	36.541	0.001	0.001	0.000	0.000	0.000	0.000
132	A	209	GLY	0	-0.018	-0.006	35.902	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	210	GLN	0	0.014	0.015	36.036	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	211	VAL	0	0.024	0.022	32.604	0.004	0.004	0.000	0.000	0.000	0.000
135	A	212	THR	0	-0.019	-0.012	32.907	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	213	ARG	1	0.921	0.961	30.870	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	214	ALA	0	0.047	0.016	27.819	0.003	0.003	0.000	0.000	0.000	0.000
138	A	215	ASP	-1	-0.820	-0.907	29.922	0.039	0.039	0.000	0.000	0.000	0.000
139	A	216	ILE	0	-0.002	0.002	27.600	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	217	LEU	0	-0.001	-0.003	25.785	0.002	0.002	0.000	0.000	0.000	0.000
141	A	218	GLN	0	-0.005	0.015	29.897	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	219	VAL	0	0.007	-0.004	33.646	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	220	GLY	0	0.003	0.002	30.867	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	221	LEU	0	0.014	-0.002	30.209	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	222	ARG	1	0.725	0.839	33.320	-0.026	-0.026	0.000	0.000	0.000	0.000
146	A	223	GLU	-1	-0.820	-0.910	34.481	0.030	0.030	0.000	0.000	0.000	0.000
147	A	224	LEU	0	-0.034	-0.017	29.256	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	225	LEU	0	-0.003	-0.002	33.597	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	226	ASN	0	-0.017	-0.013	36.626	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	227	ALA	0	0.008	0.027	34.737	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	228	LEU	0	-0.051	-0.017	32.698	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	229	PHE	0	0.017	-0.010	36.601	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	230	SER	0	-0.043	-0.032	39.669	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	231	ASN	0	-0.032	-0.005	37.273	0.001	0.001	0.000	0.000	0.000	0.000
155	A	232	PRO	0	0.046	0.046	38.561	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	233	MET	0	0.034	0.008	37.542	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	234	ASP	-1	-0.720	-0.848	38.465	-0.014	-0.014	0.000	0.000	0.000	0.000
158	A	235	ASP	-1	-0.777	-0.862	33.435	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	236	ASN	0	-0.035	-0.036	33.971	0.002	0.002	0.000	0.000	0.000	0.000
160	A	237	LEU	0	0.011	0.020	35.485	0.001	0.001	0.000	0.000	0.000	0.000
161	A	238	ILE	0	0.019	0.001	34.613	0.000	0.000	0.000	0.000	0.000	0.000
162	A	239	CYS	0	-0.063	-0.018	31.374	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	240	ALA	0	0.041	0.022	33.701	0.001	0.001	0.000	0.000	0.000	0.000
164	A	241	VAL	0	0.018	-0.003	36.174	0.000	0.000	0.000	0.000	0.000	0.000
165	A	242	LYS	1	0.900	0.949	31.245	0.028	0.028	0.000	0.000	0.000	0.000
166	A	243	LEU	0	0.049	0.035	31.357	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	244	LEU	0	0.030	0.023	34.058	0.001	0.001	0.000	0.000	0.000	0.000
168	A	245	LYS	1	0.893	0.945	36.904	0.020	0.020	0.000	0.000	0.000	0.000
169	A	246	LEU	0	-0.037	0.005	30.065	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	247	THR	0	-0.006	-0.030	32.480	0.002	0.002	0.000	0.000	0.000	0.000
171	A	248	GLY	0	0.016	0.014	35.554	0.003	0.003	0.000	0.000	0.000	0.000
172	A	249	SER	0	0.020	0.010	39.126	0.002	0.002	0.000	0.000	0.000	0.000
173	A	250	VAL	0	-0.008	-0.001	35.633	0.001	0.001	0.000	0.000	0.000	0.000
174	A	251	LEU	0	-0.005	0.000	35.212	0.003	0.003	0.000	0.000	0.000	0.000
175	A	252	GLU	-1	-0.815	-0.895	38.860	0.003	0.003	0.000	0.000	0.000	0.000
176	A	253	ASP	-1	-0.843	-0.926	42.091	0.006	0.006	0.000	0.000	0.000	0.000
177	A	254	ALA	0	-0.023	-0.002	38.871	0.001	0.001	0.000	0.000	0.000	0.000
178	A	255	TRP	0	-0.034	-0.035	38.026	0.001	0.001	0.000	0.000	0.000	0.000
179	A	256	LYS	1	0.904	0.951	42.607	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	257	GLU	-1	-0.863	-0.902	42.203	0.024	0.024	0.000	0.000	0.000	0.000
181	A	258	LYS	1	0.769	0.861	41.294	-0.026	-0.026	0.000	0.000	0.000	0.000
182	A	259	GLY	0	-0.011	0.000	44.974	0.001	0.001	0.000	0.000	0.000	0.000
183	A	260	LYS	1	0.783	0.887	41.031	-0.027	-0.027	0.000	0.000	0.000	0.000
184	A	261	MET	0	0.055	0.022	45.622	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	262	ASP	-1	-0.780	-0.865	41.536	0.023	0.023	0.000	0.000	0.000	0.000
186	A	263	MET	0	0.011	0.005	42.890	0.000	0.000	0.000	0.000	0.000	0.000
187	A	264	GLU	-1	-0.897	-0.946	44.806	0.008	0.008	0.000	0.000	0.000	0.000
188	A	265	GLU	-1	-0.809	-0.876	44.842	0.020	0.020	0.000	0.000	0.000	0.000
189	A	266	ILE	0	-0.063	-0.033	40.069	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	267	ILE	0	0.012	0.013	43.843	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	268	GLN	0	0.009	0.015	46.859	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	269	ARG	1	0.913	0.955	42.298	-0.018	-0.018	0.000	0.000	0.000	0.000
193	A	270	ILE	0	-0.020	-0.008	42.541	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	271	GLU	-1	-0.904	-0.953	45.468	0.000	0.000	0.000	0.000	0.000	0.000
195	A	272	ASN	0	-0.033	-0.034	48.008	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	273	VAL	0	-0.015	-0.002	43.103	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	274	VAL	0	-0.008	-0.021	46.442	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	275	LEU	0	-0.042	-0.003	48.758	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	276	ASP	-1	-0.865	-0.931	49.385	0.002	0.002	0.000	0.000	0.000	0.000
200	A	277	ALA	0	-0.043	-0.008	45.143	0.000	0.000	0.000	0.000	0.000	0.000
201	A	278	ASN	0	-0.051	-0.029	46.564	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	279	CYS	0	-0.051	-0.007	43.175	0.000	0.000	0.000	0.000	0.000	0.000
203	A	280	SER	0	0.012	-0.024	43.223	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	281	ARG	1	0.959	0.965	45.347	0.016	0.016	0.000	0.000	0.000	0.000
205	A	282	ASP	-1	-0.874	-0.947	42.797	-0.022	-0.022	0.000	0.000	0.000	0.000
206	A	283	VAL	0	0.021	0.010	40.935	0.000	0.000	0.000	0.000	0.000	0.000
207	A	284	LYS	1	0.834	0.916	43.329	0.007	0.007	0.000	0.000	0.000	0.000
208	A	285	GLN	0	0.012	0.011	46.502	0.002	0.002	0.000	0.000	0.000	0.000
209	A	286	MET	0	-0.092	-0.059	40.402	0.000	0.000	0.000	0.000	0.000	0.000
210	A	287	LEU	0	0.008	0.009	41.631	0.001	0.001	0.000	0.000	0.000	0.000
211	A	288	LEU	0	0.046	0.022	44.581	0.001	0.001	0.000	0.000	0.000	0.000
212	A	289	LYS	1	0.737	0.842	45.487	0.014	0.014	0.000	0.000	0.000	0.000
213	A	290	LEU	0	-0.037	-0.015	40.291	0.000	0.000	0.000	0.000	0.000	0.000
214	A	291	VAL	0	0.026	0.015	44.758	0.001	0.001	0.000	0.000	0.000	0.000
215	A	292	GLU	-1	-0.836	-0.898	48.015	-0.011	-0.011	0.000	0.000	0.000	0.000
216	A	293	LEU	0	-0.074	-0.033	44.053	0.000	0.000	0.000	0.000	0.000	0.000
217	A	294	ARG	1	0.843	0.932	42.695	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:78:THR)