FMO DATABASE

FMODB ID: 166JZ

Calculation Name: 3IO0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3IO0

Chain ID: A

ChEMBL ID:

UniProt ID: A5N734

Base Structure: X-ray

Registration Date: 2023-09-27

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	229
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2498231.042851
FMO2-HF: Nuclear repulsion	2414527.797315
FMO2-HF: Total energy	-83703.245536
FMO2-MP2: Total energy	-83945.199783

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:76:PRO)

Summations of interaction energy for fragment #1(A:76:PRO)

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.
-0.904	0.663	0.006	-0.671	-0.902	0.001

Interaction energy analysis for fragmet #1(A:76:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / q_NPA : -0.011

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	78	MET	0	-0.007	0.006	3.660	-0.873	0.694	0.006	-0.671	-0.902	0.001
4	A	79	THR	0	-0.028	-0.036	5.470	0.650	0.650	0.000	0.000	0.000	0.000
5	A	80	GLU	-1	-0.844	-0.911	7.781	-1.204	-1.204	0.000	0.000	0.000	0.000
6	A	81	PHE	0	-0.025	0.003	8.861	0.177	0.177	0.000	0.000	0.000	0.000
7	A	82	VAL	0	-0.053	-0.021	10.731	0.029	0.029	0.000	0.000	0.000	0.000
8	A	83	GLY	0	0.064	0.027	13.246	0.077	0.077	0.000	0.000	0.000	0.000
9	A	84	THR	0	-0.051	-0.015	14.469	-0.085	-0.085	0.000	0.000	0.000	0.000
10	A	85	ALA	0	0.011	-0.001	16.659	0.018	0.018	0.000	0.000	0.000	0.000
11	A	86	GLY	0	0.022	0.004	20.431	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	87	GLY	0	-0.034	-0.026	23.465	-0.015	-0.015	0.000	0.000	0.000	0.000
13	A	88	ASP	-1	-0.820	-0.912	20.216	-0.100	-0.100	0.000	0.000	0.000	0.000
14	A	89	THR	0	-0.060	-0.024	19.816	-0.037	-0.037	0.000	0.000	0.000	0.000
15	A	90	VAL	0	0.013	0.000	14.713	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	91	GLY	0	0.020	-0.005	16.211	0.037	0.037	0.000	0.000	0.000	0.000
17	A	92	LEU	0	-0.039	-0.027	12.965	-0.084	-0.084	0.000	0.000	0.000	0.000
18	A	93	VAL	0	0.017	-0.004	13.751	0.096	0.096	0.000	0.000	0.000	0.000
19	A	94	ILE	0	-0.005	-0.002	13.819	-0.105	-0.105	0.000	0.000	0.000	0.000
20	A	95	ALA	0	0.034	0.006	14.265	0.074	0.074	0.000	0.000	0.000	0.000
21	A	96	ASN	0	0.000	-0.004	16.133	0.092	0.092	0.000	0.000	0.000	0.000
22	A	97	VAL	0	0.001	0.019	17.980	-0.033	-0.033	0.000	0.000	0.000	0.000
23	A	98	ASP	-1	-0.806	-0.901	19.681	-0.284	-0.284	0.000	0.000	0.000	0.000
24	A	99	SER	0	0.014	-0.002	21.143	0.022	0.022	0.000	0.000	0.000	0.000
25	A	100	LEU	0	-0.028	-0.017	23.906	0.021	0.021	0.000	0.000	0.000	0.000
26	A	101	LEU	0	-0.033	-0.032	20.451	0.017	0.017	0.000	0.000	0.000	0.000
27	A	102	HIS	0	-0.056	-0.031	23.001	0.025	0.025	0.000	0.000	0.000	0.000
28	A	103	LYS	1	0.950	0.966	26.332	0.197	0.197	0.000	0.000	0.000	0.000
29	A	104	HIS	0	-0.024	-0.003	25.990	0.019	0.019	0.000	0.000	0.000	0.000
30	A	105	LEU	0	0.021	0.020	23.171	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	106	GLY	0	0.033	0.020	27.738	0.010	0.010	0.000	0.000	0.000	0.000
32	A	107	LEU	0	-0.038	-0.007	23.461	0.002	0.002	0.000	0.000	0.000	0.000
33	A	108	ASP	-1	-0.740	-0.859	27.626	-0.169	-0.169	0.000	0.000	0.000	0.000
34	A	109	ASN	0	0.020	-0.006	27.011	-0.027	-0.027	0.000	0.000	0.000	0.000
35	A	110	THR	0	-0.068	-0.039	27.058	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	111	CYS	0	-0.042	0.002	26.015	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	112	ARG	1	0.888	0.919	22.065	0.262	0.262	0.000	0.000	0.000	0.000
38	A	113	SER	0	-0.037	0.000	19.251	-0.035	-0.035	0.000	0.000	0.000	0.000
39	A	114	ILE	0	0.013	-0.019	18.634	0.033	0.033	0.000	0.000	0.000	0.000
40	A	115	GLY	0	0.027	0.017	18.174	-0.052	-0.052	0.000	0.000	0.000	0.000
41	A	116	ILE	0	-0.047	-0.022	17.903	0.033	0.033	0.000	0.000	0.000	0.000
42	A	117	ILE	0	0.026	0.013	19.156	-0.020	-0.020	0.000	0.000	0.000	0.000
43	A	118	SER	0	-0.007	0.007	19.359	0.035	0.035	0.000	0.000	0.000	0.000
44	A	119	ALA	0	0.023	0.009	20.259	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	120	ARG	1	0.833	0.887	21.237	0.154	0.154	0.000	0.000	0.000	0.000
46	A	121	VAL	0	0.006	-0.005	24.085	0.015	0.015	0.000	0.000	0.000	0.000
47	A	122	GLY	0	0.034	0.044	26.493	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	123	ALA	0	0.047	0.012	28.084	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	124	PRO	0	0.009	0.001	29.882	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	125	ALA	0	0.010	0.012	29.419	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	126	GLN	0	0.019	-0.002	24.747	0.006	0.006	0.000	0.000	0.000	0.000
52	A	127	MET	0	-0.008	-0.001	27.425	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	128	MET	0	-0.027	-0.003	29.858	0.000	0.000	0.000	0.000	0.000	0.000
54	A	129	ALA	0	-0.023	0.002	26.234	0.003	0.003	0.000	0.000	0.000	0.000
55	A	130	ALA	0	0.043	0.017	26.322	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	131	ASP	-1	-0.759	-0.860	27.301	-0.102	-0.102	0.000	0.000	0.000	0.000
57	A	132	GLU	-1	-0.864	-0.908	28.910	-0.088	-0.088	0.000	0.000	0.000	0.000
58	A	133	ALA	0	0.001	0.009	25.010	0.002	0.002	0.000	0.000	0.000	0.000
59	A	134	VAL	0	-0.007	-0.002	27.031	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	135	LYS	1	0.759	0.883	28.917	0.100	0.100	0.000	0.000	0.000	0.000
61	A	136	GLY	0	-0.032	-0.004	28.813	0.010	0.010	0.000	0.000	0.000	0.000
62	A	137	THR	0	-0.103	-0.056	24.126	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	138	ASN	0	-0.060	-0.034	26.620	0.016	0.016	0.000	0.000	0.000	0.000
64	A	139	THR	0	-0.041	-0.021	23.749	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	140	GLU	-1	-0.867	-0.936	26.834	-0.146	-0.146	0.000	0.000	0.000	0.000
66	A	141	VAL	0	0.013	-0.002	27.341	-0.018	-0.018	0.000	0.000	0.000	0.000
67	A	142	ALA	0	-0.013	0.010	26.160	0.012	0.012	0.000	0.000	0.000	0.000
68	A	143	THR	0	-0.078	-0.086	26.418	0.019	0.019	0.000	0.000	0.000	0.000
69	A	144	ILE	0	0.005	-0.003	27.717	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	145	GLU	-1	-0.882	-0.894	27.821	-0.184	-0.184	0.000	0.000	0.000	0.000
71	A	146	LEU	0	0.028	0.002	28.225	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	147	PRO	0	0.028	0.051	26.502	0.010	0.010	0.000	0.000	0.000	0.000
73	A	148	ARG	1	0.869	0.931	29.840	0.089	0.089	0.000	0.000	0.000	0.000
74	A	149	ASP	-1	-0.817	-0.902	25.521	-0.136	-0.136	0.000	0.000	0.000	0.000
75	A	150	THR	0	-0.040	-0.003	27.859	0.011	0.011	0.000	0.000	0.000	0.000
76	A	151	LYS	1	0.843	0.932	22.803	0.092	0.092	0.000	0.000	0.000	0.000
77	A	152	GLY	0	-0.024	-0.003	27.878	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	153	GLY	0	-0.031	-0.001	31.085	0.006	0.006	0.000	0.000	0.000	0.000
79	A	154	ALA	0	0.054	0.007	32.791	0.000	0.000	0.000	0.000	0.000	0.000
80	A	155	GLY	0	0.067	0.007	33.296	0.001	0.001	0.000	0.000	0.000	0.000
81	A	156	HIS	0	0.000	0.001	30.844	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	157	GLY	0	-0.043	-0.007	27.120	0.008	0.008	0.000	0.000	0.000	0.000
83	A	158	ILE	0	-0.010	-0.022	24.999	0.005	0.005	0.000	0.000	0.000	0.000
84	A	159	PHE	0	0.021	0.010	20.839	-0.024	-0.024	0.000	0.000	0.000	0.000
85	A	160	ILE	0	0.020	0.016	24.384	0.015	0.015	0.000	0.000	0.000	0.000
86	A	161	VAL	0	-0.012	-0.005	22.471	-0.029	-0.029	0.000	0.000	0.000	0.000
87	A	162	LEU	0	-0.011	-0.007	23.037	0.025	0.025	0.000	0.000	0.000	0.000
88	A	163	LYS	1	0.817	0.913	22.788	0.151	0.151	0.000	0.000	0.000	0.000
89	A	164	ALA	0	0.064	0.015	22.802	0.020	0.020	0.000	0.000	0.000	0.000
90	A	165	ALA	0	0.031	0.026	23.769	-0.017	-0.017	0.000	0.000	0.000	0.000
91	A	166	ASP	-1	-0.841	-0.891	21.156	-0.266	-0.266	0.000	0.000	0.000	0.000
92	A	167	VAL	0	0.041	0.013	15.324	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	168	SER	0	-0.080	-0.055	18.038	-0.016	-0.016	0.000	0.000	0.000	0.000
94	A	169	ASP	-1	-0.795	-0.895	19.003	-0.177	-0.177	0.000	0.000	0.000	0.000
95	A	170	ALA	0	0.010	0.002	19.398	0.006	0.006	0.000	0.000	0.000	0.000
96	A	171	ARG	1	0.806	0.891	11.057	0.623	0.623	0.000	0.000	0.000	0.000
97	A	172	ARG	1	0.945	0.981	17.856	0.180	0.180	0.000	0.000	0.000	0.000
98	A	173	ALA	0	0.032	0.016	20.612	0.019	0.019	0.000	0.000	0.000	0.000
99	A	174	VAL	0	-0.002	0.015	17.171	0.018	0.018	0.000	0.000	0.000	0.000
100	A	175	GLU	-1	-0.795	-0.905	15.203	-0.330	-0.330	0.000	0.000	0.000	0.000
101	A	176	ILE	0	-0.062	-0.026	19.151	0.031	0.031	0.000	0.000	0.000	0.000
102	A	177	ALA	0	0.024	0.004	22.553	0.018	0.018	0.000	0.000	0.000	0.000
103	A	178	LEU	0	-0.007	0.015	16.815	0.017	0.017	0.000	0.000	0.000	0.000
104	A	179	LYS	1	0.911	0.962	21.248	0.115	0.115	0.000	0.000	0.000	0.000
105	A	180	GLN	0	-0.006	0.001	22.690	0.030	0.030	0.000	0.000	0.000	0.000
106	A	181	THR	0	0.042	0.008	23.960	0.009	0.009	0.000	0.000	0.000	0.000
107	A	182	ASP	-1	-0.803	-0.911	23.531	-0.078	-0.078	0.000	0.000	0.000	0.000
108	A	183	LYS	1	0.743	0.865	26.576	0.095	0.095	0.000	0.000	0.000	0.000
109	A	184	TYR	0	-0.011	-0.028	29.562	0.011	0.011	0.000	0.000	0.000	0.000
110	A	185	LEU	0	0.037	0.035	25.973	0.005	0.005	0.000	0.000	0.000	0.000
111	A	186	GLY	0	0.034	0.021	30.318	0.007	0.007	0.000	0.000	0.000	0.000
112	A	187	ASN	0	-0.080	-0.053	32.821	0.012	0.012	0.000	0.000	0.000	0.000
113	A	188	VAL	0	0.005	-0.004	31.490	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	189	TYR	0	-0.003	-0.017	34.064	0.003	0.003	0.000	0.000	0.000	0.000
115	A	190	LEU	0	0.008	-0.007	31.041	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	191	CYS	0	-0.066	-0.041	35.749	0.005	0.005	0.000	0.000	0.000	0.000
117	A	192	ASP	-1	-0.825	-0.901	37.090	-0.020	-0.020	0.000	0.000	0.000	0.000
118	A	193	ALA	0	0.009	0.010	38.329	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	194	GLY	0	-0.030	-0.018	38.088	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	195	HIS	0	-0.050	-0.016	35.692	0.004	0.004	0.000	0.000	0.000	0.000
121	A	196	LEU	0	-0.024	-0.008	37.544	0.001	0.001	0.000	0.000	0.000	0.000
122	A	197	GLU	-1	-0.744	-0.859	33.011	-0.083	-0.083	0.000	0.000	0.000	0.000
123	A	198	VAL	0	-0.033	-0.021	37.181	0.000	0.000	0.000	0.000	0.000	0.000
124	A	199	GLN	0	-0.049	-0.044	33.195	0.005	0.005	0.000	0.000	0.000	0.000
125	A	200	TYR	0	0.039	-0.006	37.007	0.002	0.002	0.000	0.000	0.000	0.000
126	A	201	THR	0	0.012	0.005	35.755	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	202	ALA	0	0.003	-0.003	37.838	0.003	0.003	0.000	0.000	0.000	0.000
128	A	203	ARG	1	0.870	0.941	37.661	0.074	0.074	0.000	0.000	0.000	0.000
129	A	204	ALA	0	0.044	0.034	36.889	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	205	SER	0	-0.015	-0.030	33.662	0.000	0.000	0.000	0.000	0.000	0.000
131	A	206	LEU	0	0.084	0.029	31.633	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	207	ILE	0	-0.024	0.000	28.231	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	208	PHE	0	0.042	0.000	32.400	0.000	0.000	0.000	0.000	0.000	0.000
134	A	209	GLU	-1	-0.835	-0.899	35.815	-0.092	-0.092	0.000	0.000	0.000	0.000
135	A	210	LYS	1	0.839	0.928	31.053	0.158	0.158	0.000	0.000	0.000	0.000
136	A	211	ALA	0	-0.038	-0.015	33.748	0.001	0.001	0.000	0.000	0.000	0.000
137	A	212	PHE	0	-0.025	-0.026	35.680	0.003	0.003	0.000	0.000	0.000	0.000
138	A	213	GLY	0	0.032	0.033	39.293	0.005	0.005	0.000	0.000	0.000	0.000
139	A	214	ALA	0	-0.056	-0.026	39.244	0.005	0.005	0.000	0.000	0.000	0.000
140	A	215	PRO	0	-0.002	-0.015	41.172	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	216	SER	0	0.003	-0.012	39.770	0.001	0.001	0.000	0.000	0.000	0.000
142	A	217	GLY	0	-0.011	-0.004	39.902	0.005	0.005	0.000	0.000	0.000	0.000
143	A	218	GLN	0	-0.048	-0.022	40.978	0.007	0.007	0.000	0.000	0.000	0.000
144	A	219	ALA	0	0.001	0.015	41.394	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	220	PHE	0	0.017	-0.005	37.821	0.001	0.001	0.000	0.000	0.000	0.000
146	A	221	GLY	0	0.021	0.005	40.258	0.000	0.000	0.000	0.000	0.000	0.000
147	A	222	ILE	0	-0.018	0.010	35.731	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	223	MET	0	-0.042	-0.012	39.524	0.004	0.004	0.000	0.000	0.000	0.000
149	A	224	HIS	0	-0.004	-0.008	34.775	0.002	0.002	0.000	0.000	0.000	0.000
150	A	225	ALA	0	0.009	0.000	39.531	0.002	0.002	0.000	0.000	0.000	0.000
151	A	226	ALA	0	-0.015	0.018	38.594	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	227	PRO	0	0.058	0.017	40.585	0.002	0.002	0.000	0.000	0.000	0.000
153	A	228	ALA	0	0.016	0.002	42.600	0.001	0.001	0.000	0.000	0.000	0.000
154	A	229	GLY	0	-0.015	-0.006	44.100	0.000	0.000	0.000	0.000	0.000	0.000
155	A	230	VAL	0	0.033	0.008	43.880	0.001	0.001	0.000	0.000	0.000	0.000
156	A	231	GLY	0	0.037	0.021	43.871	0.000	0.000	0.000	0.000	0.000	0.000
157	A	232	MET	0	0.014	0.002	44.564	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	233	ILE	0	0.013	0.018	48.151	0.001	0.001	0.000	0.000	0.000	0.000
159	A	234	VAL	0	-0.022	0.011	43.340	0.001	0.001	0.000	0.000	0.000	0.000
160	A	235	ALA	0	0.013	0.006	46.438	0.000	0.000	0.000	0.000	0.000	0.000
161	A	236	ASP	-1	-0.808	-0.888	47.590	-0.032	-0.032	0.000	0.000	0.000	0.000
162	A	237	THR	0	-0.028	-0.044	49.602	0.001	0.001	0.000	0.000	0.000	0.000
163	A	238	ALA	0	0.009	0.024	47.044	0.001	0.001	0.000	0.000	0.000	0.000
164	A	239	LEU	0	-0.023	-0.010	49.086	0.000	0.000	0.000	0.000	0.000	0.000
165	A	240	LYS	1	0.803	0.881	51.536	0.031	0.031	0.000	0.000	0.000	0.000
166	A	241	THR	0	-0.073	-0.026	51.232	0.002	0.002	0.000	0.000	0.000	0.000
167	A	242	ALA	0	-0.003	-0.005	51.552	0.001	0.001	0.000	0.000	0.000	0.000
168	A	243	ASP	-1	-0.828	-0.899	53.455	-0.040	-0.040	0.000	0.000	0.000	0.000
169	A	244	VAL	0	-0.064	-0.024	48.469	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	245	LYS	1	0.842	0.918	48.844	0.043	0.043	0.000	0.000	0.000	0.000
171	A	246	LEU	0	0.003	-0.007	46.693	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	247	ILE	0	-0.048	-0.012	43.126	0.000	0.000	0.000	0.000	0.000	0.000
173	A	248	THR	0	-0.003	-0.010	41.134	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	249	TYR	0	0.036	0.012	44.144	0.002	0.002	0.000	0.000	0.000	0.000
175	A	250	GLY	0	0.012	0.016	41.691	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	251	SER	0	0.029	0.002	42.755	0.003	0.003	0.000	0.000	0.000	0.000
177	A	252	PRO	0	0.058	0.024	40.925	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	253	THR	0	-0.055	-0.040	41.417	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	254	ASN	0	-0.025	-0.007	43.118	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	255	GLY	0	0.034	0.026	40.809	0.000	0.000	0.000	0.000	0.000	0.000
181	A	256	VAL	0	-0.028	-0.005	39.579	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	257	LEU	0	-0.042	-0.005	37.177	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	258	SER	0	-0.011	-0.017	33.111	0.004	0.004	0.000	0.000	0.000	0.000
184	A	259	TYR	0	-0.047	-0.035	35.291	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	260	THR	0	-0.060	-0.028	34.677	0.002	0.002	0.000	0.000	0.000	0.000
186	A	261	ASN	0	-0.005	-0.005	37.345	0.004	0.004	0.000	0.000	0.000	0.000
187	A	262	GLU	-1	-0.751	-0.881	35.795	-0.073	-0.073	0.000	0.000	0.000	0.000
188	A	263	ILE	0	-0.069	-0.033	40.560	0.000	0.000	0.000	0.000	0.000	0.000
189	A	264	LEU	0	-0.024	-0.008	37.970	0.001	0.001	0.000	0.000	0.000	0.000
190	A	265	ILE	0	0.005	-0.002	41.833	0.001	0.001	0.000	0.000	0.000	0.000
191	A	266	THR	0	-0.011	-0.002	40.218	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	267	ILE	0	0.008	0.000	42.475	0.002	0.002	0.000	0.000	0.000	0.000
193	A	268	SER	0	-0.023	-0.023	43.423	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	269	GLY	0	0.042	0.020	45.518	0.003	0.003	0.000	0.000	0.000	0.000
195	A	270	ASP	-1	-0.864	-0.928	46.824	-0.042	-0.042	0.000	0.000	0.000	0.000
196	A	271	SER	0	0.008	-0.007	45.132	0.001	0.001	0.000	0.000	0.000	0.000
197	A	272	GLY	0	0.019	0.016	46.387	0.000	0.000	0.000	0.000	0.000	0.000
198	A	273	ALA	0	0.042	0.022	49.076	0.001	0.001	0.000	0.000	0.000	0.000
199	A	274	VAL	0	0.023	0.008	43.561	0.000	0.000	0.000	0.000	0.000	0.000
200	A	275	LEU	0	-0.004	-0.001	42.274	0.000	0.000	0.000	0.000	0.000	0.000
201	A	276	GLN	0	-0.047	-0.004	45.798	0.002	0.002	0.000	0.000	0.000	0.000
202	A	277	SER	0	0.026	-0.017	48.101	0.002	0.002	0.000	0.000	0.000	0.000
203	A	278	LEU	0	0.009	-0.003	41.461	0.000	0.000	0.000	0.000	0.000	0.000
204	A	279	THR	0	-0.067	-0.045	44.674	0.001	0.001	0.000	0.000	0.000	0.000
205	A	280	ALA	0	-0.021	-0.005	46.106	0.002	0.002	0.000	0.000	0.000	0.000
206	A	281	ALA	0	0.036	0.023	45.052	0.001	0.001	0.000	0.000	0.000	0.000
207	A	282	ARG	1	0.859	0.939	39.096	0.037	0.037	0.000	0.000	0.000	0.000
208	A	283	LYS	1	0.959	0.976	44.159	0.021	0.021	0.000	0.000	0.000	0.000
209	A	284	ALA	0	0.008	0.006	47.243	0.002	0.002	0.000	0.000	0.000	0.000
210	A	285	GLY	0	0.059	0.019	44.369	0.001	0.001	0.000	0.000	0.000	0.000
211	A	286	LEU	0	-0.038	-0.021	41.150	0.001	0.001	0.000	0.000	0.000	0.000
212	A	287	SER	0	-0.024	0.003	44.865	0.003	0.003	0.000	0.000	0.000	0.000
213	A	288	ILE	0	0.010	0.011	47.314	0.002	0.002	0.000	0.000	0.000	0.000
214	A	289	LEU	0	0.039	0.005	41.463	0.001	0.001	0.000	0.000	0.000	0.000
215	A	290	ARG	1	0.821	0.896	42.036	0.016	0.016	0.000	0.000	0.000	0.000
216	A	291	SER	0	-0.063	-0.034	47.379	0.002	0.002	0.000	0.000	0.000	0.000
217	A	292	MET	0	-0.098	-0.042	45.043	0.000	0.000	0.000	0.000	0.000	0.000
218	A	293	GLY	0	0.001	0.007	47.284	0.000	0.000	0.000	0.000	0.000	0.000
219	A	294	GLN	0	-0.049	-0.031	41.464	0.001	0.001	0.000	0.000	0.000	0.000
220	A	295	ASP	-1	-0.823	-0.916	41.721	-0.007	-0.007	0.000	0.000	0.000	0.000
221	A	296	PRO	0	-0.047	-0.002	39.391	0.000	0.000	0.000	0.000	0.000	0.000
222	A	297	VAL	0	0.012	-0.002	35.938	0.001	0.001	0.000	0.000	0.000	0.000
223	A	298	SER	0	-0.035	-0.024	34.280	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	299	MET	0	0.015	-0.015	29.682	0.001	0.001	0.000	0.000	0.000	0.000
225	A	300	SER	0	-0.063	-0.004	29.364	0.005	0.005	0.000	0.000	0.000	0.000
226	A	301	LYS	1	0.938	0.975	30.971	0.034	0.034	0.000	0.000	0.000	0.000
227	A	302	PRO	0	0.007	0.019	34.078	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	303	THR	0	-0.018	-0.012	33.828	0.003	0.003	0.000	0.000	0.000	0.000
229	A	304	PHE	0	-0.010	0.017	36.819	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:76:PRO)