FMO DATABASE

FMODB ID: VKK21

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2499783.745097
FMO2-HF: Nuclear repulsion	2416081.385781
FMO2-HF: Total energy	-83702.359316
FMO2-MP2: Total energy	-83944.419053

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.
-0.575	1.396	-0.006	-0.816	-1.148	0.002

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 : 0.011 / q_NPA : -0.006

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	-0.032	-0.009	3.829	-0.364	1.522	-0.005	-0.811	-1.069	0.002
4	A	79	THR	0	0.002	-0.008	5.188	0.274	0.359	-0.001	-0.005	-0.079	0.000
5	A	80	GLU	-1	-0.839	-0.926	7.642	-0.913	-0.913	0.000	0.000	0.000	0.000
6	A	81	PHE	0	-0.031	-0.001	8.626	0.120	0.120	0.000	0.000	0.000	0.000
7	A	82	VAL	0	-0.028	-0.015	10.469	0.066	0.066	0.000	0.000	0.000	0.000
8	A	83	GLY	0	0.075	0.062	12.927	0.068	0.068	0.000	0.000	0.000	0.000
9	A	84	THR	0	-0.024	-0.010	14.633	-0.068	-0.068	0.000	0.000	0.000	0.000
10	A	85	ALA	0	-0.025	-0.007	17.003	0.027	0.027	0.000	0.000	0.000	0.000
11	A	86	GLY	0	0.033	0.023	20.705	-0.014	-0.014	0.000	0.000	0.000	0.000
12	A	87	GLY	0	0.002	-0.008	23.443	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	88	ASP	-1	-0.851	-0.924	19.818	-0.230	-0.230	0.000	0.000	0.000	0.000
14	A	89	THR	0	-0.027	-0.019	20.423	-0.026	-0.026	0.000	0.000	0.000	0.000
15	A	90	VAL	0	-0.024	-0.028	14.820	-0.023	-0.023	0.000	0.000	0.000	0.000
16	A	91	GLY	0	0.033	-0.010	16.166	0.055	0.055	0.000	0.000	0.000	0.000
17	A	92	LEU	0	-0.053	-0.031	12.556	-0.093	-0.093	0.000	0.000	0.000	0.000
18	A	93	VAL	0	0.026	0.013	13.783	0.093	0.093	0.000	0.000	0.000	0.000
19	A	94	ILE	0	-0.015	-0.003	13.610	-0.079	-0.079	0.000	0.000	0.000	0.000
20	A	95	ALA	0	0.027	0.005	14.530	0.059	0.059	0.000	0.000	0.000	0.000
21	A	96	ASN	0	0.017	-0.008	16.310	0.065	0.065	0.000	0.000	0.000	0.000
22	A	97	VAL	0	-0.011	0.013	18.278	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	98	ASP	-1	-0.791	-0.893	18.976	-0.229	-0.229	0.000	0.000	0.000	0.000
24	A	99	SER	0	0.037	0.002	20.556	0.013	0.013	0.000	0.000	0.000	0.000
25	A	100	LEU	0	-0.037	-0.023	23.237	0.017	0.017	0.000	0.000	0.000	0.000
26	A	101	LEU	0	-0.054	-0.041	19.996	0.008	0.008	0.000	0.000	0.000	0.000
27	A	102	HIS	0	-0.081	-0.042	22.783	0.017	0.017	0.000	0.000	0.000	0.000
28	A	103	LYS	1	0.948	0.973	26.224	0.165	0.165	0.000	0.000	0.000	0.000
29	A	104	HIS	0	-0.014	-0.001	25.913	0.013	0.013	0.000	0.000	0.000	0.000
30	A	105	LEU	0	0.032	0.037	22.257	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	106	GLY	0	0.034	0.006	26.840	0.009	0.009	0.000	0.000	0.000	0.000
32	A	107	LEU	0	-0.077	-0.023	22.974	0.006	0.006	0.000	0.000	0.000	0.000
33	A	108	ASP	-1	-0.753	-0.870	27.373	-0.135	-0.135	0.000	0.000	0.000	0.000
34	A	109	ASN	0	0.033	0.007	26.297	-0.021	-0.021	0.000	0.000	0.000	0.000
35	A	110	THR	0	-0.104	-0.057	26.554	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	111	CYS	0	-0.023	-0.010	25.900	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	112	ARG	1	0.888	0.933	22.023	0.191	0.191	0.000	0.000	0.000	0.000
38	A	113	SER	0	-0.042	0.001	19.208	-0.029	-0.029	0.000	0.000	0.000	0.000
39	A	114	ILE	0	0.019	-0.011	18.506	0.023	0.023	0.000	0.000	0.000	0.000
40	A	115	GLY	0	0.024	0.013	18.319	-0.039	-0.039	0.000	0.000	0.000	0.000
41	A	116	ILE	0	-0.055	-0.028	17.099	0.028	0.028	0.000	0.000	0.000	0.000
42	A	117	ILE	0	0.029	0.019	19.039	-0.021	-0.021	0.000	0.000	0.000	0.000
43	A	118	SER	0	-0.015	0.002	19.367	0.033	0.033	0.000	0.000	0.000	0.000
44	A	119	ALA	0	0.044	0.015	20.650	-0.020	-0.020	0.000	0.000	0.000	0.000
45	A	120	ARG	1	0.813	0.890	21.523	0.245	0.245	0.000	0.000	0.000	0.000
46	A	121	VAL	0	-0.012	-0.022	24.234	0.015	0.015	0.000	0.000	0.000	0.000
47	A	122	GLY	0	0.036	0.037	27.015	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	123	ALA	0	0.034	-0.001	28.453	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	124	PRO	0	0.009	0.005	30.220	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	125	ALA	0	0.023	0.023	29.547	0.000	0.000	0.000	0.000	0.000	0.000
51	A	126	GLN	0	0.022	0.001	25.117	0.012	0.012	0.000	0.000	0.000	0.000
52	A	127	MET	0	-0.007	0.004	27.623	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	128	MET	0	-0.028	-0.007	29.980	0.003	0.003	0.000	0.000	0.000	0.000
54	A	129	ALA	0	-0.034	-0.010	26.238	0.004	0.004	0.000	0.000	0.000	0.000
55	A	130	ALA	0	0.045	0.009	26.198	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	131	ASP	-1	-0.746	-0.860	27.196	-0.109	-0.109	0.000	0.000	0.000	0.000
57	A	132	GLU	-1	-0.881	-0.929	28.818	-0.102	-0.102	0.000	0.000	0.000	0.000
58	A	133	ALA	0	0.001	0.001	24.998	0.005	0.005	0.000	0.000	0.000	0.000
59	A	134	VAL	0	-0.006	0.012	27.040	0.001	0.001	0.000	0.000	0.000	0.000
60	A	135	LYS	1	0.780	0.890	28.878	0.110	0.110	0.000	0.000	0.000	0.000
61	A	136	GLY	0	-0.056	-0.009	28.712	0.009	0.009	0.000	0.000	0.000	0.000
62	A	137	THR	0	-0.074	-0.055	24.230	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	138	ASN	0	-0.042	-0.014	26.719	0.011	0.011	0.000	0.000	0.000	0.000
64	A	139	THR	0	-0.038	-0.024	23.929	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	140	GLU	-1	-0.883	-0.936	27.112	-0.123	-0.123	0.000	0.000	0.000	0.000
66	A	141	VAL	0	-0.011	-0.011	27.337	-0.017	-0.017	0.000	0.000	0.000	0.000
67	A	142	ALA	0	-0.053	-0.019	25.740	0.009	0.009	0.000	0.000	0.000	0.000
68	A	143	THR	0	-0.087	-0.092	25.826	0.016	0.016	0.000	0.000	0.000	0.000
69	A	144	ILE	0	0.004	0.008	27.145	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	145	GLU	-1	-0.882	-0.904	27.732	-0.186	-0.186	0.000	0.000	0.000	0.000
71	A	146	LEU	0	0.017	-0.005	28.415	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	147	PRO	0	0.050	0.068	26.641	0.011	0.011	0.000	0.000	0.000	0.000
73	A	148	ARG	1	0.856	0.917	29.959	0.122	0.122	0.000	0.000	0.000	0.000
74	A	149	ASP	-1	-0.731	-0.873	25.428	-0.209	-0.209	0.000	0.000	0.000	0.000
75	A	150	THR	0	-0.103	0.017	27.773	0.013	0.013	0.000	0.000	0.000	0.000
76	A	151	LYS	1	0.871	0.945	22.706	0.197	0.197	0.000	0.000	0.000	0.000
77	A	152	GLY	0	-0.039	-0.023	28.416	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	153	GLY	0	-0.055	-0.005	31.149	0.005	0.005	0.000	0.000	0.000	0.000
79	A	154	ALA	0	0.059	0.011	32.923	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	155	GLY	0	0.109	0.015	33.543	0.004	0.004	0.000	0.000	0.000	0.000
81	A	156	HIS	0	-0.027	-0.012	31.205	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	157	GLY	0	-0.007	-0.002	27.449	0.005	0.005	0.000	0.000	0.000	0.000
83	A	158	ILE	0	-0.005	-0.016	25.119	0.010	0.010	0.000	0.000	0.000	0.000
84	A	159	PHE	0	0.012	0.005	20.606	-0.030	-0.030	0.000	0.000	0.000	0.000
85	A	160	ILE	0	0.026	0.016	23.855	0.020	0.020	0.000	0.000	0.000	0.000
86	A	161	VAL	0	-0.005	0.004	21.974	-0.027	-0.027	0.000	0.000	0.000	0.000
87	A	162	LEU	0	0.011	0.004	22.967	0.024	0.024	0.000	0.000	0.000	0.000
88	A	163	LYS	1	0.883	0.937	22.914	0.131	0.131	0.000	0.000	0.000	0.000
89	A	164	ALA	0	0.048	0.020	22.670	0.016	0.016	0.000	0.000	0.000	0.000
90	A	165	ALA	0	0.049	0.026	23.743	-0.013	-0.013	0.000	0.000	0.000	0.000
91	A	166	ASP	-1	-0.847	-0.885	20.795	-0.192	-0.192	0.000	0.000	0.000	0.000
92	A	167	VAL	0	0.059	0.018	15.478	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	168	SER	0	-0.088	-0.055	17.980	-0.017	-0.017	0.000	0.000	0.000	0.000
94	A	169	ASP	-1	-0.832	-0.916	18.929	-0.148	-0.148	0.000	0.000	0.000	0.000
95	A	170	ALA	0	0.005	0.001	19.454	0.003	0.003	0.000	0.000	0.000	0.000
96	A	171	ARG	1	0.836	0.902	10.971	0.562	0.562	0.000	0.000	0.000	0.000
97	A	172	ARG	1	0.958	0.988	17.784	0.136	0.136	0.000	0.000	0.000	0.000
98	A	173	ALA	0	0.014	0.006	20.471	0.010	0.010	0.000	0.000	0.000	0.000
99	A	174	VAL	0	-0.001	0.006	17.137	0.010	0.010	0.000	0.000	0.000	0.000
100	A	175	GLU	-1	-0.865	-0.946	15.404	-0.315	-0.315	0.000	0.000	0.000	0.000
101	A	176	ILE	0	-0.063	-0.023	19.478	0.020	0.020	0.000	0.000	0.000	0.000
102	A	177	ALA	0	0.007	-0.001	22.471	0.012	0.012	0.000	0.000	0.000	0.000
103	A	178	LEU	0	0.013	0.022	16.827	0.013	0.013	0.000	0.000	0.000	0.000
104	A	179	LYS	1	0.912	0.958	21.334	0.135	0.135	0.000	0.000	0.000	0.000
105	A	180	GLN	0	-0.023	-0.006	23.101	0.022	0.022	0.000	0.000	0.000	0.000
106	A	181	THR	0	0.018	0.003	23.876	0.011	0.011	0.000	0.000	0.000	0.000
107	A	182	ASP	-1	-0.810	-0.912	23.504	-0.153	-0.153	0.000	0.000	0.000	0.000
108	A	183	LYS	1	0.750	0.872	26.604	0.118	0.118	0.000	0.000	0.000	0.000
109	A	184	TYR	0	-0.007	-0.031	29.359	0.013	0.013	0.000	0.000	0.000	0.000
110	A	185	LEU	0	0.036	0.030	26.038	0.007	0.007	0.000	0.000	0.000	0.000
111	A	186	GLY	0	0.032	0.019	30.422	0.006	0.006	0.000	0.000	0.000	0.000
112	A	187	ASN	0	-0.106	-0.076	32.841	0.014	0.014	0.000	0.000	0.000	0.000
113	A	188	VAL	0	0.001	-0.003	31.652	0.002	0.002	0.000	0.000	0.000	0.000
114	A	189	TYR	0	0.000	-0.020	34.505	0.003	0.003	0.000	0.000	0.000	0.000
115	A	190	LEU	0	0.016	0.003	30.962	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	191	CYS	0	-0.049	-0.038	35.676	0.007	0.007	0.000	0.000	0.000	0.000
117	A	192	ASP	-1	-0.839	-0.911	37.213	-0.061	-0.061	0.000	0.000	0.000	0.000
118	A	193	ALA	0	0.005	0.008	38.488	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	194	GLY	0	-0.038	-0.028	38.208	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	195	HIS	0	-0.068	-0.023	35.873	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	196	LEU	0	-0.038	-0.013	37.884	0.003	0.003	0.000	0.000	0.000	0.000
122	A	197	GLU	-1	-0.742	-0.865	33.429	-0.118	-0.118	0.000	0.000	0.000	0.000
123	A	198	VAL	0	-0.041	-0.021	37.652	0.002	0.002	0.000	0.000	0.000	0.000
124	A	199	GLN	0	-0.046	-0.032	33.208	0.004	0.004	0.000	0.000	0.000	0.000
125	A	200	TYR	0	0.042	0.001	37.256	0.004	0.004	0.000	0.000	0.000	0.000
126	A	201	THR	0	0.022	0.014	36.193	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	202	ALA	0	0.015	0.004	38.044	0.004	0.004	0.000	0.000	0.000	0.000
128	A	203	ARG	1	0.928	0.975	37.891	0.076	0.076	0.000	0.000	0.000	0.000
129	A	204	ALA	0	0.020	0.026	36.988	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	205	SER	0	-0.043	-0.046	33.716	0.003	0.003	0.000	0.000	0.000	0.000
131	A	206	LEU	0	0.082	0.025	31.505	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	207	ILE	0	-0.013	0.013	28.314	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	208	PHE	0	0.034	-0.003	32.479	0.000	0.000	0.000	0.000	0.000	0.000
134	A	209	GLU	-1	-0.832	-0.892	35.845	-0.091	-0.091	0.000	0.000	0.000	0.000
135	A	210	LYS	1	0.904	0.962	31.114	0.148	0.148	0.000	0.000	0.000	0.000
136	A	211	ALA	0	-0.057	-0.022	33.544	0.001	0.001	0.000	0.000	0.000	0.000
137	A	212	PHE	0	-0.011	-0.028	35.347	0.002	0.002	0.000	0.000	0.000	0.000
138	A	213	GLY	0	0.020	0.034	38.814	0.005	0.005	0.000	0.000	0.000	0.000
139	A	214	ALA	0	-0.056	-0.032	39.320	0.005	0.005	0.000	0.000	0.000	0.000
140	A	215	PRO	0	-0.010	-0.017	41.228	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	216	SER	0	0.024	-0.004	39.518	0.001	0.001	0.000	0.000	0.000	0.000
142	A	217	GLY	0	-0.060	-0.028	40.047	0.005	0.005	0.000	0.000	0.000	0.000
143	A	218	GLN	0	-0.046	-0.024	41.383	0.006	0.006	0.000	0.000	0.000	0.000
144	A	219	ALA	0	0.011	0.014	41.579	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	220	PHE	0	-0.016	-0.028	37.769	0.001	0.001	0.000	0.000	0.000	0.000
146	A	221	GLY	0	0.022	0.001	40.439	0.000	0.000	0.000	0.000	0.000	0.000
147	A	222	ILE	0	-0.025	0.002	35.863	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	223	MET	0	-0.020	-0.004	39.739	0.003	0.003	0.000	0.000	0.000	0.000
149	A	224	HIS	0	0.017	-0.002	35.239	0.002	0.002	0.000	0.000	0.000	0.000
150	A	225	ALA	0	0.008	-0.002	40.011	0.001	0.001	0.000	0.000	0.000	0.000
151	A	226	ALA	0	-0.024	0.023	38.637	0.000	0.000	0.000	0.000	0.000	0.000
152	A	227	PRO	0	0.070	0.016	40.627	0.001	0.001	0.000	0.000	0.000	0.000
153	A	228	ALA	0	0.008	-0.005	42.668	0.002	0.002	0.000	0.000	0.000	0.000
154	A	229	GLY	0	-0.029	-0.004	44.108	0.001	0.001	0.000	0.000	0.000	0.000
155	A	230	VAL	0	0.037	0.007	44.186	0.002	0.002	0.000	0.000	0.000	0.000
156	A	231	GLY	0	0.043	0.021	44.216	0.001	0.001	0.000	0.000	0.000	0.000
157	A	232	MET	0	0.007	0.007	44.806	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	233	ILE	0	0.013	0.022	48.403	0.001	0.001	0.000	0.000	0.000	0.000
159	A	234	VAL	0	-0.011	0.005	43.738	0.002	0.002	0.000	0.000	0.000	0.000
160	A	235	ALA	0	0.008	0.000	46.411	0.001	0.001	0.000	0.000	0.000	0.000
161	A	236	ASP	-1	-0.806	-0.891	47.663	-0.044	-0.044	0.000	0.000	0.000	0.000
162	A	237	THR	0	-0.027	-0.036	50.137	0.001	0.001	0.000	0.000	0.000	0.000
163	A	238	ALA	0	0.002	0.021	47.607	0.002	0.002	0.000	0.000	0.000	0.000
164	A	239	LEU	0	-0.025	-0.005	49.493	0.001	0.001	0.000	0.000	0.000	0.000
165	A	240	LYS	1	0.787	0.882	51.890	0.044	0.044	0.000	0.000	0.000	0.000
166	A	241	THR	0	-0.086	-0.048	51.562	0.002	0.002	0.000	0.000	0.000	0.000
167	A	242	ALA	0	-0.021	-0.014	51.595	0.002	0.002	0.000	0.000	0.000	0.000
168	A	243	ASP	-1	-0.922	-0.942	53.698	-0.044	-0.044	0.000	0.000	0.000	0.000
169	A	244	VAL	0	-0.036	-0.017	48.632	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	245	LYS	1	0.954	0.971	48.523	0.053	0.053	0.000	0.000	0.000	0.000
171	A	246	LEU	0	0.003	-0.002	46.654	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	247	ILE	0	-0.070	-0.034	43.029	0.001	0.001	0.000	0.000	0.000	0.000
173	A	248	THR	0	0.011	0.000	40.836	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	249	TYR	0	0.033	0.015	43.919	0.001	0.001	0.000	0.000	0.000	0.000
175	A	250	GLY	0	0.020	0.016	41.913	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	251	SER	0	0.019	0.002	42.965	0.001	0.001	0.000	0.000	0.000	0.000
177	A	252	PRO	0	0.044	0.014	41.239	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	253	THR	0	-0.011	-0.030	41.215	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	254	ASN	0	-0.031	0.003	43.422	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	255	GLY	0	0.034	0.024	41.007	0.001	0.001	0.000	0.000	0.000	0.000
181	A	256	VAL	0	-0.032	-0.002	39.776	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	257	LEU	0	-0.030	0.000	37.344	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	258	SER	0	-0.014	-0.016	33.269	0.005	0.005	0.000	0.000	0.000	0.000
184	A	259	TYR	0	-0.059	-0.044	35.733	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	260	THR	0	-0.060	-0.028	34.931	0.000	0.000	0.000	0.000	0.000	0.000
186	A	261	ASN	0	-0.023	-0.019	37.560	0.007	0.007	0.000	0.000	0.000	0.000
187	A	262	GLU	-1	-0.755	-0.884	36.117	-0.103	-0.103	0.000	0.000	0.000	0.000
188	A	263	ILE	0	-0.073	-0.031	40.898	0.001	0.001	0.000	0.000	0.000	0.000
189	A	264	LEU	0	-0.014	-0.009	37.812	0.000	0.000	0.000	0.000	0.000	0.000
190	A	265	ILE	0	0.001	-0.008	41.860	0.003	0.003	0.000	0.000	0.000	0.000
191	A	266	THR	0	-0.001	0.000	39.655	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	267	ILE	0	0.026	0.019	42.736	0.003	0.003	0.000	0.000	0.000	0.000
193	A	268	SER	0	-0.004	-0.001	43.602	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	269	GLY	0	0.016	0.006	45.628	0.003	0.003	0.000	0.000	0.000	0.000
195	A	270	ASP	-1	-0.839	-0.910	46.877	-0.049	-0.049	0.000	0.000	0.000	0.000
196	A	271	SER	0	0.004	-0.010	45.109	0.000	0.000	0.000	0.000	0.000	0.000
197	A	272	GLY	0	0.008	0.010	46.415	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	273	ALA	0	0.051	0.030	49.276	0.000	0.000	0.000	0.000	0.000	0.000
199	A	274	VAL	0	0.027	0.005	43.704	0.000	0.000	0.000	0.000	0.000	0.000
200	A	275	LEU	0	-0.018	-0.012	42.665	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	276	GLN	0	-0.026	0.006	46.032	0.001	0.001	0.000	0.000	0.000	0.000
202	A	277	SER	0	0.009	-0.020	47.920	0.001	0.001	0.000	0.000	0.000	0.000
203	A	278	LEU	0	-0.010	-0.006	42.078	0.000	0.000	0.000	0.000	0.000	0.000
204	A	279	THR	0	-0.048	-0.034	44.958	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	280	ALA	0	-0.003	0.009	46.411	0.001	0.001	0.000	0.000	0.000	0.000
206	A	281	ALA	0	0.036	0.028	45.635	0.001	0.001	0.000	0.000	0.000	0.000
207	A	282	ARG	1	0.906	0.962	39.951	0.060	0.060	0.000	0.000	0.000	0.000
208	A	283	LYS	1	0.947	0.972	44.559	0.037	0.037	0.000	0.000	0.000	0.000
209	A	284	ALA	0	0.002	-0.001	47.512	0.001	0.001	0.000	0.000	0.000	0.000
210	A	285	GLY	0	0.056	0.014	44.867	0.001	0.001	0.000	0.000	0.000	0.000
211	A	286	LEU	0	-0.034	-0.014	41.510	0.001	0.001	0.000	0.000	0.000	0.000
212	A	287	SER	0	-0.033	-0.004	45.226	0.002	0.002	0.000	0.000	0.000	0.000
213	A	288	ILE	0	0.010	0.009	47.711	0.002	0.002	0.000	0.000	0.000	0.000
214	A	289	LEU	0	0.062	0.010	41.193	0.001	0.001	0.000	0.000	0.000	0.000
215	A	290	ARG	1	0.845	0.923	42.403	0.045	0.045	0.000	0.000	0.000	0.000
216	A	291	SER	0	-0.057	-0.026	47.329	0.002	0.002	0.000	0.000	0.000	0.000
217	A	292	MET	0	-0.099	-0.039	45.269	0.001	0.001	0.000	0.000	0.000	0.000
218	A	293	GLY	0	-0.010	-0.001	47.359	0.000	0.000	0.000	0.000	0.000	0.000
219	A	294	GLN	0	-0.050	-0.021	41.482	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	295	ASP	-1	-0.843	-0.932	41.610	-0.040	-0.040	0.000	0.000	0.000	0.000
221	A	296	PRO	0	-0.056	-0.012	39.542	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	297	VAL	0	0.005	-0.008	35.847	0.003	0.003	0.000	0.000	0.000	0.000
223	A	298	SER	0	-0.060	-0.027	34.858	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	299	MET	0	0.055	0.025	29.368	0.001	0.001	0.000	0.000	0.000	0.000
225	A	300	SER	0	-0.089	-0.022	29.856	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	301	LYS	1	0.972	0.991	31.748	0.067	0.067	0.000	0.000	0.000	0.000
227	A	302	PRO	0	-0.004	0.020	34.369	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	303	THR	0	-0.001	-0.014	34.036	0.001	0.001	0.000	0.000	0.000	0.000
229	A	304	PHE	0	-0.031	0.001	37.120	0.002	0.002	0.000	0.000	0.000	0.000

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