FMO DATABASE

FMODB ID: MV35Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2630012.520674
FMO2-HF: Nuclear repulsion	2542168.485994
FMO2-HF: Total energy	-87844.034679
FMO2-MP2: Total energy	-88097.381491

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.
-35.515	-25.356	9.146	-9.008	-10.298	-0.036

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 : -0.006 / q_NPA : -0.017

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	0.014	-0.005	2.871	-0.555	1.747	0.188	-1.099	-1.391	0.002
4	A	81	GLU	-1	-0.890	-0.936	2.052	-35.548	-28.512	8.933	-7.755	-8.215	-0.039
5	A	82	TYR	0	0.037	0.023	3.619	-0.415	0.232	0.027	-0.143	-0.531	0.001
6	A	83	VAL	0	-0.005	-0.010	5.307	0.361	0.475	-0.001	-0.009	-0.104	0.000
7	A	84	GLN	0	-0.057	-0.026	6.863	0.083	0.083	0.000	0.000	0.000	0.000
8	A	85	ASP	-1	-0.900	-0.945	7.647	-1.822	-1.822	0.000	0.000	0.000	0.000
9	A	86	PHE	0	-0.005	-0.009	9.562	0.181	0.181	0.000	0.000	0.000	0.000
10	A	87	LEU	0	-0.014	-0.015	10.926	0.086	0.086	0.000	0.000	0.000	0.000
11	A	88	ASN	0	0.006	0.017	11.127	0.146	0.146	0.000	0.000	0.000	0.000
12	A	89	HIS	0	0.008	-0.006	13.688	0.014	0.014	0.000	0.000	0.000	0.000
13	A	90	LEU	0	-0.034	-0.011	15.562	0.058	0.058	0.000	0.000	0.000	0.000
14	A	91	THR	0	-0.106	-0.087	16.527	0.047	0.047	0.000	0.000	0.000	0.000
15	A	92	GLU	-1	-0.996	-0.990	17.675	-0.331	-0.331	0.000	0.000	0.000	0.000
16	A	93	GLN	0	-0.034	-0.013	19.603	0.036	0.036	0.000	0.000	0.000	0.000
17	A	94	PRO	0	0.006	0.004	20.861	0.005	0.005	0.000	0.000	0.000	0.000
18	A	95	GLY	0	-0.058	-0.042	22.681	0.012	0.012	0.000	0.000	0.000	0.000
19	A	96	SER	0	0.016	0.019	19.179	0.007	0.007	0.000	0.000	0.000	0.000
20	A	97	PHE	0	0.033	0.000	19.578	0.000	0.000	0.000	0.000	0.000	0.000
21	A	98	GLU	-1	-0.871	-0.926	20.438	-0.082	-0.082	0.000	0.000	0.000	0.000
22	A	99	THR	0	-0.014	-0.015	20.929	0.011	0.011	0.000	0.000	0.000	0.000
23	A	100	GLU	-1	-0.852	-0.903	15.855	-0.309	-0.309	0.000	0.000	0.000	0.000
24	A	101	ILE	0	-0.047	-0.009	16.282	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	102	GLU	-1	-0.952	-0.981	16.870	-0.039	-0.039	0.000	0.000	0.000	0.000
26	A	103	GLN	0	0.016	0.006	13.547	0.030	0.030	0.000	0.000	0.000	0.000
27	A	104	PHE	0	0.053	0.037	9.825	0.039	0.039	0.000	0.000	0.000	0.000
28	A	105	ALA	0	-0.011	-0.020	12.611	0.020	0.020	0.000	0.000	0.000	0.000
29	A	106	GLU	-1	-0.972	-0.973	14.689	0.103	0.103	0.000	0.000	0.000	0.000
30	A	107	THR	0	-0.015	-0.015	8.759	0.039	0.039	0.000	0.000	0.000	0.000
31	A	108	LEU	0	-0.012	-0.022	9.157	0.085	0.085	0.000	0.000	0.000	0.000
32	A	109	ASN	0	-0.005	0.003	11.329	0.101	0.101	0.000	0.000	0.000	0.000
33	A	110	GLY	0	-0.034	0.006	12.472	0.031	0.031	0.000	0.000	0.000	0.000
34	A	111	CYS	0	-0.064	-0.039	6.821	0.071	0.071	0.000	0.000	0.000	0.000
35	A	112	VAL	0	-0.008	0.003	8.681	0.118	0.118	0.000	0.000	0.000	0.000
36	A	113	THR	0	0.014	0.000	10.404	-0.042	-0.042	0.000	0.000	0.000	0.000
37	A	114	THR	0	-0.001	-0.007	10.833	-0.037	-0.037	0.000	0.000	0.000	0.000
38	A	115	ASP	-1	-0.829	-0.891	13.065	0.264	0.264	0.000	0.000	0.000	0.000
39	A	116	ASP	-1	-0.933	-0.967	10.120	0.542	0.542	0.000	0.000	0.000	0.000
40	A	117	ALA	0	0.058	0.042	8.652	0.032	0.032	0.000	0.000	0.000	0.000
41	A	118	LEU	0	-0.022	-0.020	9.574	-0.035	-0.035	0.000	0.000	0.000	0.000
42	A	119	GLN	0	-0.029	-0.035	12.583	-0.012	-0.012	0.000	0.000	0.000	0.000
43	A	120	GLU	-1	-0.879	-0.933	5.056	1.493	1.553	-0.001	-0.002	-0.057	0.000
44	A	121	LEU	0	-0.008	0.003	9.729	0.009	0.009	0.000	0.000	0.000	0.000
45	A	122	VAL	0	-0.040	-0.023	10.439	-0.058	-0.058	0.000	0.000	0.000	0.000
46	A	123	GLU	-1	-0.776	-0.864	11.467	0.183	0.183	0.000	0.000	0.000	0.000
47	A	124	LEU	0	0.017	0.012	6.783	-0.046	-0.046	0.000	0.000	0.000	0.000
48	A	125	ILE	0	0.015	0.003	11.254	-0.089	-0.089	0.000	0.000	0.000	0.000
49	A	126	TYR	0	-0.024	-0.016	14.036	-0.045	-0.045	0.000	0.000	0.000	0.000
50	A	127	GLN	0	0.016	0.003	13.434	-0.068	-0.068	0.000	0.000	0.000	0.000
51	A	128	GLN	0	0.052	0.072	13.865	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	129	ALA	0	-0.048	-0.029	15.611	-0.027	-0.027	0.000	0.000	0.000	0.000
53	A	130	THR	0	-0.090	-0.050	18.548	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	131	SER	0	-0.083	-0.060	17.244	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	132	ILE	0	-0.017	-0.021	16.364	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	133	PRO	0	0.019	0.015	19.539	0.009	0.009	0.000	0.000	0.000	0.000
57	A	134	ASN	0	-0.061	-0.040	22.394	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	135	PHE	0	0.134	0.062	16.826	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	136	SER	0	-0.021	-0.004	21.280	0.006	0.006	0.000	0.000	0.000	0.000
60	A	137	TYR	0	0.044	0.016	23.617	0.003	0.003	0.000	0.000	0.000	0.000
61	A	138	MET	0	0.010	0.026	19.411	0.009	0.009	0.000	0.000	0.000	0.000
62	A	139	GLY	0	0.069	0.031	18.902	0.001	0.001	0.000	0.000	0.000	0.000
63	A	140	ALA	0	-0.004	0.006	19.958	0.013	0.013	0.000	0.000	0.000	0.000
64	A	141	ARG	1	0.826	0.905	22.697	0.074	0.074	0.000	0.000	0.000	0.000
65	A	142	LEU	0	0.031	0.011	14.910	0.007	0.007	0.000	0.000	0.000	0.000
66	A	143	CYS	0	-0.038	-0.021	19.017	0.019	0.019	0.000	0.000	0.000	0.000
67	A	144	ASN	0	0.003	-0.006	19.996	0.019	0.019	0.000	0.000	0.000	0.000
68	A	145	TYR	0	0.031	0.025	18.961	0.010	0.010	0.000	0.000	0.000	0.000
69	A	146	LEU	0	0.047	0.006	15.062	0.007	0.007	0.000	0.000	0.000	0.000
70	A	147	SER	0	-0.125	-0.059	18.805	0.019	0.019	0.000	0.000	0.000	0.000
71	A	148	HIS	0	-0.052	-0.034	21.224	0.013	0.013	0.000	0.000	0.000	0.000
72	A	149	HIS	1	0.853	0.928	19.889	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	150	LEU	0	0.006	0.028	14.368	0.000	0.000	0.000	0.000	0.000	0.000
74	A	151	THR	0	-0.005	-0.008	17.546	0.004	0.004	0.000	0.000	0.000	0.000
75	A	152	ILE	0	-0.032	0.007	14.119	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	153	SER	0	-0.026	-0.029	17.672	-0.021	-0.021	0.000	0.000	0.000	0.000
77	A	154	PRO	0	-0.001	0.012	17.042	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	155	GLN	0	-0.021	-0.025	19.824	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	156	SER	0	-0.067	-0.065	19.197	-0.013	-0.013	0.000	0.000	0.000	0.000
80	A	157	GLY	0	0.007	0.008	21.216	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	158	ASN	0	0.038	0.009	19.512	0.012	0.012	0.000	0.000	0.000	0.000
82	A	159	PHE	0	0.085	0.034	14.882	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	160	ARG	1	0.981	0.995	18.632	-0.073	-0.073	0.000	0.000	0.000	0.000
84	A	161	GLN	0	-0.065	-0.017	21.947	0.004	0.004	0.000	0.000	0.000	0.000
85	A	162	LEU	0	0.058	0.019	16.115	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	163	LEU	0	0.039	0.035	18.570	0.000	0.000	0.000	0.000	0.000	0.000
87	A	164	LEU	0	-0.025	-0.031	19.963	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	165	GLN	0	-0.016	-0.007	21.354	0.000	0.000	0.000	0.000	0.000	0.000
89	A	166	ARG	1	0.835	0.909	16.487	-0.171	-0.171	0.000	0.000	0.000	0.000
90	A	167	CYS	0	-0.034	-0.024	20.709	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	168	ARG	1	0.878	0.934	23.427	-0.066	-0.066	0.000	0.000	0.000	0.000
92	A	169	THR	0	0.016	0.018	21.596	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	170	GLU	-1	-0.865	-0.931	22.053	0.077	0.077	0.000	0.000	0.000	0.000
94	A	171	TYR	0	-0.099	-0.055	24.729	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	172	GLU	-1	-0.921	-0.955	27.653	0.046	0.046	0.000	0.000	0.000	0.000
96	A	173	VAL	0	-0.016	0.003	26.885	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	174	LYS	1	0.900	0.950	29.714	-0.036	-0.036	0.000	0.000	0.000	0.000
98	A	175	ASP	-1	-0.894	-0.948	31.309	0.021	0.021	0.000	0.000	0.000	0.000
99	A	176	GLN	0	-0.064	-0.036	31.697	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	177	ALA	0	0.024	0.017	29.079	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	178	ALA	0	-0.023	0.005	30.825	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	179	LYS	1	0.930	0.966	33.738	-0.015	-0.015	0.000	0.000	0.000	0.000
103	A	180	GLY	0	0.060	0.043	32.626	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	181	ASP	-1	-0.863	-0.947	31.554	-0.020	-0.020	0.000	0.000	0.000	0.000
105	A	182	GLU	-1	-0.904	-0.959	31.830	-0.029	-0.029	0.000	0.000	0.000	0.000
106	A	183	VAL	0	-0.028	-0.018	27.582	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	184	THR	0	-0.034	-0.019	27.208	0.002	0.002	0.000	0.000	0.000	0.000
108	A	185	ARG	1	0.832	0.899	27.286	0.015	0.015	0.000	0.000	0.000	0.000
109	A	186	LYS	1	0.902	0.958	26.593	0.051	0.051	0.000	0.000	0.000	0.000
110	A	187	ARG	1	0.993	1.009	18.297	-0.049	-0.049	0.000	0.000	0.000	0.000
111	A	188	PHE	0	0.043	0.021	24.706	0.006	0.006	0.000	0.000	0.000	0.000
112	A	189	HIS	1	0.816	0.867	27.239	0.014	0.014	0.000	0.000	0.000	0.000
113	A	190	ALA	0	0.027	0.042	23.247	0.000	0.000	0.000	0.000	0.000	0.000
114	A	191	PHE	0	0.036	0.008	23.310	0.002	0.002	0.000	0.000	0.000	0.000
115	A	192	VAL	0	-0.021	-0.014	24.884	0.002	0.002	0.000	0.000	0.000	0.000
116	A	193	LEU	0	-0.011	-0.018	27.376	0.001	0.001	0.000	0.000	0.000	0.000
117	A	194	PHE	0	-0.005	0.015	20.435	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	195	LEU	0	0.004	-0.007	24.871	0.003	0.003	0.000	0.000	0.000	0.000
119	A	196	GLY	0	-0.003	-0.005	26.918	0.001	0.001	0.000	0.000	0.000	0.000
120	A	197	GLU	-1	-0.855	-0.954	26.137	-0.021	-0.021	0.000	0.000	0.000	0.000
121	A	198	LEU	0	-0.016	-0.003	22.943	0.000	0.000	0.000	0.000	0.000	0.000
122	A	199	TYR	0	-0.060	-0.035	26.453	0.001	0.001	0.000	0.000	0.000	0.000
123	A	200	LEU	0	-0.069	-0.033	29.910	0.001	0.001	0.000	0.000	0.000	0.000
124	A	201	ASN	0	-0.038	-0.035	26.958	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	202	LEU	0	-0.026	0.006	23.898	0.002	0.002	0.000	0.000	0.000	0.000
126	A	203	GLU	-1	-0.915	-0.944	27.031	0.015	0.015	0.000	0.000	0.000	0.000
127	A	204	ILE	0	-0.044	-0.036	27.660	0.008	0.008	0.000	0.000	0.000	0.000
128	A	205	LYS	1	0.952	0.979	29.770	-0.049	-0.049	0.000	0.000	0.000	0.000
129	A	206	GLY	0	0.040	0.008	32.069	0.004	0.004	0.000	0.000	0.000	0.000
130	A	207	THR	0	0.000	-0.016	34.858	0.001	0.001	0.000	0.000	0.000	0.000
131	A	208	ASN	0	0.012	0.013	36.882	0.002	0.002	0.000	0.000	0.000	0.000
132	A	209	GLY	0	-0.027	-0.018	36.025	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	210	GLN	0	-0.012	0.000	36.440	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	211	VAL	0	0.011	0.021	33.011	0.004	0.004	0.000	0.000	0.000	0.000
135	A	212	THR	0	0.006	0.005	32.905	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	213	ARG	1	0.942	0.983	31.711	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	214	ALA	0	0.042	0.009	28.638	0.003	0.003	0.000	0.000	0.000	0.000
138	A	215	ASP	-1	-0.865	-0.936	30.717	0.035	0.035	0.000	0.000	0.000	0.000
139	A	216	ILE	0	-0.004	-0.013	28.111	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	217	LEU	0	-0.028	-0.011	26.451	0.000	0.000	0.000	0.000	0.000	0.000
141	A	218	GLN	0	0.076	0.053	30.553	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	219	VAL	0	-0.010	-0.002	33.928	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	220	GLY	0	-0.026	-0.025	31.273	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	221	LEU	0	0.053	0.020	30.778	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	222	ARG	1	0.789	0.896	33.593	-0.018	-0.018	0.000	0.000	0.000	0.000
146	A	223	GLU	-1	-0.928	-0.972	34.429	0.022	0.022	0.000	0.000	0.000	0.000
147	A	224	LEU	0	-0.021	-0.012	29.593	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	225	LEU	0	0.011	0.009	34.051	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	226	ASN	0	0.005	0.012	37.002	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	227	ALA	0	0.020	0.013	34.866	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	228	LEU	0	-0.042	-0.016	33.015	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	229	PHE	0	-0.001	-0.022	36.889	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	230	SER	0	-0.030	-0.009	39.885	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	231	ASN	0	-0.061	-0.021	37.632	0.000	0.000	0.000	0.000	0.000	0.000
155	A	232	PRO	0	0.042	0.034	38.921	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	233	MET	0	0.031	0.009	37.911	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	234	ASP	-1	-0.707	-0.842	39.040	-0.019	-0.019	0.000	0.000	0.000	0.000
158	A	235	ASP	-1	-0.780	-0.879	33.880	-0.017	-0.017	0.000	0.000	0.000	0.000
159	A	236	ASN	0	-0.031	-0.013	34.229	0.000	0.000	0.000	0.000	0.000	0.000
160	A	237	LEU	0	0.035	0.023	35.877	0.002	0.002	0.000	0.000	0.000	0.000
161	A	238	ILE	0	0.025	0.007	34.932	0.000	0.000	0.000	0.000	0.000	0.000
162	A	239	CYS	0	-0.068	-0.022	31.859	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	240	ALA	0	0.035	0.023	34.007	0.001	0.001	0.000	0.000	0.000	0.000
164	A	241	VAL	0	0.019	0.009	36.476	0.001	0.001	0.000	0.000	0.000	0.000
165	A	242	LYS	1	0.902	0.949	32.112	0.031	0.031	0.000	0.000	0.000	0.000
166	A	243	LEU	0	0.047	0.031	31.660	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	244	LEU	0	0.023	0.014	34.179	0.002	0.002	0.000	0.000	0.000	0.000
168	A	245	LYS	1	0.898	0.948	36.962	0.022	0.022	0.000	0.000	0.000	0.000
169	A	246	LEU	0	-0.032	0.001	30.283	0.000	0.000	0.000	0.000	0.000	0.000
170	A	247	THR	0	-0.006	-0.014	32.698	0.002	0.002	0.000	0.000	0.000	0.000
171	A	248	GLY	0	0.016	0.010	35.694	0.003	0.003	0.000	0.000	0.000	0.000
172	A	249	SER	0	-0.001	-0.005	39.309	0.001	0.001	0.000	0.000	0.000	0.000
173	A	250	VAL	0	0.035	0.021	35.890	0.001	0.001	0.000	0.000	0.000	0.000
174	A	251	LEU	0	-0.030	-0.018	35.799	0.003	0.003	0.000	0.000	0.000	0.000
175	A	252	GLU	-1	-0.880	-0.942	39.229	0.003	0.003	0.000	0.000	0.000	0.000
176	A	253	ASP	-1	-0.905	-0.956	41.763	0.006	0.006	0.000	0.000	0.000	0.000
177	A	254	ALA	0	-0.032	-0.011	39.254	0.001	0.001	0.000	0.000	0.000	0.000
178	A	255	TRP	0	-0.030	-0.037	38.739	0.001	0.001	0.000	0.000	0.000	0.000
179	A	256	LYS	1	1.000	1.006	43.204	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	257	GLU	-1	-0.885	-0.925	43.664	0.021	0.021	0.000	0.000	0.000	0.000
181	A	258	LYS	1	0.809	0.896	42.018	-0.023	-0.023	0.000	0.000	0.000	0.000
182	A	259	GLY	0	-0.023	-0.003	45.518	0.001	0.001	0.000	0.000	0.000	0.000
183	A	260	LYS	1	0.863	0.935	40.898	-0.022	-0.022	0.000	0.000	0.000	0.000
184	A	261	MET	0	0.046	0.024	46.448	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	262	ASP	-1	-0.837	-0.917	42.129	0.017	0.017	0.000	0.000	0.000	0.000
186	A	263	MET	0	0.010	0.010	43.574	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	264	GLU	-1	-0.862	-0.939	45.165	0.006	0.006	0.000	0.000	0.000	0.000
188	A	265	GLU	-1	-0.899	-0.935	45.456	0.013	0.013	0.000	0.000	0.000	0.000
189	A	266	ILE	0	-0.079	-0.041	40.586	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	267	ILE	0	0.018	0.008	44.348	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	268	GLN	0	0.036	0.030	47.176	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	269	ARG	1	0.899	0.942	42.543	-0.011	-0.011	0.000	0.000	0.000	0.000
193	A	270	ILE	0	-0.020	-0.005	42.906	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	271	GLU	-1	-0.900	-0.965	45.843	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	272	ASN	0	0.022	0.002	48.362	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	273	VAL	0	-0.008	0.003	43.683	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	274	VAL	0	-0.025	-0.017	46.975	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	275	LEU	0	-0.043	-0.007	49.129	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	276	ASP	-1	-0.901	-0.943	49.758	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	277	ALA	0	-0.086	-0.025	45.605	0.000	0.000	0.000	0.000	0.000	0.000
201	A	278	ASN	0	-0.039	-0.035	46.864	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	279	CYS	0	-0.064	0.002	43.510	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	280	SER	0	0.015	-0.030	43.432	0.000	0.000	0.000	0.000	0.000	0.000
204	A	281	ARG	1	0.963	0.968	45.773	0.018	0.018	0.000	0.000	0.000	0.000
205	A	282	ASP	-1	-0.891	-0.962	43.475	-0.024	-0.024	0.000	0.000	0.000	0.000
206	A	283	VAL	0	0.042	0.021	41.144	0.000	0.000	0.000	0.000	0.000	0.000
207	A	284	LYS	1	0.848	0.908	43.644	0.011	0.011	0.000	0.000	0.000	0.000
208	A	285	GLN	0	-0.019	-0.010	46.718	0.002	0.002	0.000	0.000	0.000	0.000
209	A	286	MET	0	-0.068	-0.028	40.334	0.001	0.001	0.000	0.000	0.000	0.000
210	A	287	LEU	0	0.014	-0.002	41.826	0.001	0.001	0.000	0.000	0.000	0.000
211	A	288	LEU	0	0.019	0.007	44.811	0.001	0.001	0.000	0.000	0.000	0.000
212	A	289	LYS	1	0.837	0.917	45.509	0.015	0.015	0.000	0.000	0.000	0.000
213	A	290	LEU	0	-0.044	-0.018	40.946	0.000	0.000	0.000	0.000	0.000	0.000
214	A	291	VAL	0	-0.006	-0.002	45.154	0.001	0.001	0.000	0.000	0.000	0.000
215	A	292	GLU	-1	-0.912	-0.942	48.274	-0.011	-0.011	0.000	0.000	0.000	0.000
216	A	293	LEU	0	-0.092	-0.041	44.178	0.000	0.000	0.000	0.000	0.000	0.000
217	A	294	ARG	1	0.907	0.979	42.109	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)