FMO DATABASE

FMODB ID: LJ1K9

Calculation Name: 2IKS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2IKS

Chain ID: A

ChEMBL ID:

UniProt ID: P0ACP1

Base Structure: X-ray

Registration Date: 2023-06-20

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	276
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3909374.774526
FMO2-HF: Nuclear repulsion	3799090.132776
FMO2-HF: Total energy	-110284.64175
FMO2-MP2: Total energy	-110609.212316

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:59:GLY)

Summations of interaction energy for fragment #1(A:59:GLY)

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.
-0.451	0.364	-0.005	-0.366	-0.445	0

Interaction energy analysis for fragmet #1(A:59:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : -0.022

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].
3	A	61	THR	0	0.009	-0.009	3.861	-0.472	0.343	-0.005	-0.366	-0.445
4	A	62	ARG	1	0.822	0.919	6.329	0.127	0.127	0.000	0.000	0.000
5	A	63	SER	0	0.000	-0.008	8.450	0.170	0.170	0.000	0.000	0.000
6	A	64	ILE	0	0.025	0.010	10.976	-0.029	-0.029	0.000	0.000	0.000
7	A	65	GLY	0	0.030	0.011	13.800	0.006	0.006	0.000	0.000	0.000
8	A	66	LEU	0	-0.032	-0.021	16.513	0.039	0.039	0.000	0.000	0.000
9	A	67	VAL	0	0.024	0.017	20.239	-0.004	-0.004	0.000	0.000	0.000
10	A	68	ILE	0	0.009	-0.004	22.645	0.017	0.017	0.000	0.000	0.000
11	A	69	PRO	0	0.007	0.017	26.225	-0.008	-0.008	0.000	0.000	0.000
12	A	70	ASP	-1	-0.754	-0.874	29.623	-0.064	-0.064	0.000	0.000	0.000
13	A	71	LEU	0	-0.030	-0.037	26.214	-0.003	-0.003	0.000	0.000	0.000
14	A	72	GLU	-1	-0.948	-0.974	30.460	-0.061	-0.061	0.000	0.000	0.000
15	A	73	ASN	0	-0.003	0.000	32.996	0.010	0.010	0.000	0.000	0.000
16	A	74	THR	0	0.022	0.011	33.304	-0.001	-0.001	0.000	0.000	0.000
17	A	75	SER	0	-0.011	-0.018	33.131	0.002	0.002	0.000	0.000	0.000
18	A	76	TYR	0	-0.001	-0.028	29.069	0.000	0.000	0.000	0.000	0.000
19	A	77	THR	0	0.021	0.012	28.619	-0.002	-0.002	0.000	0.000	0.000
20	A	78	ARG	1	0.788	0.861	29.401	0.021	0.021	0.000	0.000	0.000
21	A	79	ILE	0	-0.022	-0.015	26.002	0.004	0.004	0.000	0.000	0.000
22	A	80	ALA	0	0.033	0.023	24.812	0.002	0.002	0.000	0.000	0.000
23	A	81	ASN	0	-0.037	-0.015	24.524	-0.007	-0.007	0.000	0.000	0.000
24	A	82	TYR	0	-0.060	-0.037	25.614	0.004	0.004	0.000	0.000	0.000
25	A	83	LEU	0	0.066	0.033	21.034	0.006	0.006	0.000	0.000	0.000
26	A	84	GLU	-1	-0.836	-0.890	20.465	-0.098	-0.098	0.000	0.000	0.000
27	A	85	ARG	1	0.960	0.977	20.177	0.005	0.005	0.000	0.000	0.000
28	A	86	GLN	0	-0.102	-0.070	21.226	0.003	0.003	0.000	0.000	0.000
29	A	87	ALA	0	0.043	0.020	16.405	0.023	0.023	0.000	0.000	0.000
30	A	88	ARG	1	0.814	0.880	16.269	0.148	0.148	0.000	0.000	0.000
31	A	89	GLN	0	-0.036	-0.027	17.257	0.004	0.004	0.000	0.000	0.000
32	A	90	ARG	1	0.756	0.871	15.507	-0.077	-0.077	0.000	0.000	0.000
33	A	91	GLY	0	-0.001	0.005	13.350	0.059	0.059	0.000	0.000	0.000
34	A	92	TYR	0	-0.106	-0.069	8.716	0.156	0.156	0.000	0.000	0.000
35	A	93	GLN	0	-0.011	0.009	12.660	0.036	0.036	0.000	0.000	0.000
36	A	94	LEU	0	0.020	0.013	14.411	-0.041	-0.041	0.000	0.000	0.000
37	A	95	LEU	0	-0.028	-0.013	14.203	-0.013	-0.013	0.000	0.000	0.000
38	A	96	ILE	0	0.005	-0.002	17.865	0.005	0.005	0.000	0.000	0.000
39	A	97	ALA	0	-0.022	-0.014	21.106	-0.013	-0.013	0.000	0.000	0.000
40	A	98	CYS	0	-0.012	0.004	22.911	0.008	0.008	0.000	0.000	0.000
41	A	99	SER	0	0.057	0.014	26.320	-0.003	-0.003	0.000	0.000	0.000
42	A	100	GLU	-1	-0.896	-0.943	27.772	-0.085	-0.085	0.000	0.000	0.000
43	A	101	ASP	-1	-0.826	-0.888	30.526	-0.049	-0.049	0.000	0.000	0.000
44	A	102	GLN	0	-0.017	-0.003	31.114	0.007	0.007	0.000	0.000	0.000
45	A	103	PRO	0	0.079	0.031	29.305	-0.010	-0.010	0.000	0.000	0.000
46	A	104	ASP	-1	-0.888	-0.953	28.068	-0.087	-0.087	0.000	0.000	0.000
47	A	105	ASN	0	-0.050	-0.029	27.705	-0.015	-0.015	0.000	0.000	0.000
48	A	106	GLU	-1	-0.715	-0.776	24.778	-0.096	-0.096	0.000	0.000	0.000
49	A	107	MET	0	-0.018	-0.001	23.581	-0.014	-0.014	0.000	0.000	0.000
50	A	108	ARG	1	0.919	0.958	22.370	0.103	0.103	0.000	0.000	0.000
51	A	109	CYS	0	-0.070	-0.037	21.794	-0.023	-0.023	0.000	0.000	0.000
52	A	110	ILE	0	0.011	0.007	18.301	-0.034	-0.034	0.000	0.000	0.000
53	A	111	GLU	-1	-0.841	-0.915	17.578	-0.213	-0.213	0.000	0.000	0.000
54	A	112	HIS	0	-0.025	-0.022	17.231	-0.064	-0.064	0.000	0.000	0.000
55	A	113	LEU	0	-0.050	-0.021	15.668	-0.054	-0.054	0.000	0.000	0.000
56	A	114	LEU	0	0.021	0.015	13.039	-0.090	-0.090	0.000	0.000	0.000
57	A	115	GLN	0	-0.042	-0.018	12.360	-0.085	-0.085	0.000	0.000	0.000
58	A	116	ARG	1	0.882	0.939	12.702	0.306	0.306	0.000	0.000	0.000
59	A	117	GLN	0	-0.046	-0.012	7.792	-0.279	-0.279	0.000	0.000	0.000
60	A	118	VAL	0	-0.012	0.018	8.513	-0.295	-0.295	0.000	0.000	0.000
61	A	119	ASP	-1	-0.729	-0.851	6.657	-1.057	-1.057	0.000	0.000	0.000
62	A	120	ALA	0	0.027	0.010	9.186	0.161	0.161	0.000	0.000	0.000
63	A	121	ILE	0	-0.062	-0.026	12.898	-0.049	-0.049	0.000	0.000	0.000
64	A	122	ILE	0	0.011	0.015	16.446	0.037	0.037	0.000	0.000	0.000
65	A	123	VAL	0	-0.018	-0.014	19.692	-0.018	-0.018	0.000	0.000	0.000
66	A	124	SER	0	-0.009	0.010	22.843	0.016	0.016	0.000	0.000	0.000
67	A	125	THR	0	-0.034	-0.034	26.144	-0.004	-0.004	0.000	0.000	0.000
68	A	126	SER	0	-0.009	-0.031	27.655	0.007	0.007	0.000	0.000	0.000
69	A	127	LEU	0	-0.069	-0.030	27.102	0.004	0.004	0.000	0.000	0.000
70	A	128	PRO	0	-0.001	-0.001	30.589	0.003	0.003	0.000	0.000	0.000
71	A	129	PRO	0	-0.010	0.009	28.899	-0.004	-0.004	0.000	0.000	0.000
72	A	130	GLU	-1	-0.893	-0.969	27.800	-0.024	-0.024	0.000	0.000	0.000
73	A	131	HIS	0	0.091	0.050	28.098	-0.003	-0.003	0.000	0.000	0.000
74	A	132	PRO	0	0.017	-0.021	26.711	-0.003	-0.003	0.000	0.000	0.000
75	A	133	PHE	0	-0.012	0.004	21.510	-0.003	-0.003	0.000	0.000	0.000
76	A	134	TYR	0	0.011	-0.044	21.330	-0.017	-0.017	0.000	0.000	0.000
77	A	135	GLN	0	-0.057	-0.033	21.846	0.005	0.005	0.000	0.000	0.000
78	A	136	ARG	1	0.830	0.926	17.702	0.173	0.173	0.000	0.000	0.000
79	A	137	TRP	0	0.001	-0.010	15.094	-0.004	-0.004	0.000	0.000	0.000
80	A	138	ALA	0	-0.001	0.012	18.683	0.018	0.018	0.000	0.000	0.000
81	A	139	ASN	0	-0.059	-0.051	20.049	0.024	0.024	0.000	0.000	0.000
82	A	140	ASP	-1	-0.835	-0.902	14.030	-0.052	-0.052	0.000	0.000	0.000
83	A	141	PRO	0	-0.031	-0.025	11.473	0.016	0.016	0.000	0.000	0.000
84	A	142	PHE	0	-0.027	0.000	10.456	0.039	0.039	0.000	0.000	0.000
85	A	143	PRO	0	0.002	-0.008	11.771	0.010	0.010	0.000	0.000	0.000
86	A	144	ILE	0	-0.012	0.017	14.874	-0.043	-0.043	0.000	0.000	0.000
87	A	145	VAL	0	-0.036	-0.023	17.653	0.030	0.030	0.000	0.000	0.000
88	A	146	ALA	0	0.015	0.014	20.182	-0.016	-0.016	0.000	0.000	0.000
89	A	147	LEU	0	-0.002	-0.010	23.788	0.014	0.014	0.000	0.000	0.000
90	A	148	ASP	-1	-0.852	-0.890	25.919	-0.032	-0.032	0.000	0.000	0.000
91	A	149	ARG	1	0.723	0.817	28.818	0.055	0.055	0.000	0.000	0.000
92	A	150	ALA	0	-0.017	-0.025	27.827	-0.003	-0.003	0.000	0.000	0.000
93	A	151	LEU	0	0.052	0.032	22.917	-0.006	-0.006	0.000	0.000	0.000
94	A	152	ASP	-1	-0.767	-0.878	26.024	0.013	0.013	0.000	0.000	0.000
95	A	153	ARG	1	0.838	0.906	26.036	-0.011	-0.011	0.000	0.000	0.000
96	A	154	GLU	-1	-0.902	-0.945	27.628	0.028	0.028	0.000	0.000	0.000
97	A	155	HIS	0	-0.054	-0.032	22.915	0.012	0.012	0.000	0.000	0.000
98	A	156	PHE	0	0.019	0.019	19.312	0.005	0.005	0.000	0.000	0.000
99	A	157	THR	0	-0.014	-0.008	22.005	0.006	0.006	0.000	0.000	0.000
100	A	158	SER	0	0.004	0.010	23.197	-0.013	-0.013	0.000	0.000	0.000
101	A	159	VAL	0	-0.034	-0.007	24.422	0.008	0.008	0.000	0.000	0.000
102	A	160	VAL	0	0.010	0.003	27.131	-0.009	-0.009	0.000	0.000	0.000
103	A	161	GLY	0	0.059	0.031	30.604	0.004	0.004	0.000	0.000	0.000
104	A	162	ALA	0	-0.038	-0.030	34.275	0.002	0.002	0.000	0.000	0.000
105	A	163	ASP	-1	-0.726	-0.855	36.362	-0.005	-0.005	0.000	0.000	0.000
106	A	164	GLN	0	0.042	0.048	39.085	-0.001	-0.001	0.000	0.000	0.000
107	A	165	ASP	-1	-0.797	-0.902	40.699	0.015	0.015	0.000	0.000	0.000
108	A	166	ASP	-1	-0.783	-0.886	38.286	0.007	0.007	0.000	0.000	0.000
109	A	167	ALA	0	-0.011	0.002	41.939	-0.001	-0.001	0.000	0.000	0.000
110	A	168	GLU	-1	-0.889	-0.949	44.444	0.008	0.008	0.000	0.000	0.000
111	A	169	MET	0	-0.051	-0.022	41.846	0.000	0.000	0.000	0.000	0.000
112	A	170	LEU	0	-0.059	-0.025	44.489	0.000	0.000	0.000	0.000	0.000
113	A	171	ALA	0	-0.004	0.009	47.020	-0.001	-0.001	0.000	0.000	0.000
114	A	172	GLU	-1	-0.832	-0.906	49.740	0.007	0.007	0.000	0.000	0.000
115	A	173	GLU	-1	-0.791	-0.872	49.712	0.004	0.004	0.000	0.000	0.000
116	A	174	LEU	0	-0.017	-0.009	51.550	0.000	0.000	0.000	0.000	0.000
117	A	175	ARG	1	0.883	0.941	53.290	-0.003	-0.003	0.000	0.000	0.000
118	A	176	LYS	1	0.728	0.848	52.805	-0.006	-0.006	0.000	0.000	0.000
119	A	177	PHE	0	-0.022	-0.002	53.989	0.000	0.000	0.000	0.000	0.000
120	A	178	PRO	0	-0.011	-0.007	58.739	0.000	0.000	0.000	0.000	0.000
121	A	179	ALA	0	0.023	0.006	59.650	-0.001	-0.001	0.000	0.000	0.000
122	A	180	GLU	-1	-0.929	-0.954	61.667	-0.003	-0.003	0.000	0.000	0.000
123	A	181	THR	0	-0.028	-0.003	59.849	0.000	0.000	0.000	0.000	0.000
124	A	182	VAL	0	0.009	0.007	55.628	0.000	0.000	0.000	0.000	0.000
125	A	183	LEU	0	-0.031	-0.015	53.472	0.000	0.000	0.000	0.000	0.000
126	A	184	TYR	0	-0.013	-0.007	46.615	0.000	0.000	0.000	0.000	0.000
127	A	185	LEU	0	0.007	-0.013	48.247	-0.001	-0.001	0.000	0.000	0.000
128	A	186	GLY	0	0.044	0.008	45.749	0.000	0.000	0.000	0.000	0.000
129	A	187	ALA	0	-0.013	-0.020	42.788	-0.001	-0.001	0.000	0.000	0.000
130	A	188	LEU	0	-0.012	0.005	39.512	0.001	0.001	0.000	0.000	0.000
131	A	189	PRO	0	0.040	0.027	42.293	0.001	0.001	0.000	0.000	0.000
132	A	190	GLU	-1	-0.870	-0.949	41.669	-0.018	-0.018	0.000	0.000	0.000
133	A	191	LEU	0	-0.006	0.014	37.129	0.001	0.001	0.000	0.000	0.000
134	A	192	SER	0	0.018	-0.010	37.388	0.001	0.001	0.000	0.000	0.000
135	A	193	VAL	0	-0.005	-0.002	36.402	0.003	0.003	0.000	0.000	0.000
136	A	194	SER	0	0.007	0.006	38.537	0.001	0.001	0.000	0.000	0.000
137	A	195	PHE	0	0.059	0.038	41.900	0.002	0.002	0.000	0.000	0.000
138	A	196	LEU	0	-0.033	-0.018	38.378	0.002	0.002	0.000	0.000	0.000
139	A	197	ARG	1	0.826	0.894	36.931	0.014	0.014	0.000	0.000	0.000
140	A	198	GLU	-1	-0.756	-0.823	43.472	-0.006	-0.006	0.000	0.000	0.000
141	A	199	GLN	0	-0.008	-0.006	45.182	0.000	0.000	0.000	0.000	0.000
142	A	200	GLY	0	0.011	0.018	45.561	0.001	0.001	0.000	0.000	0.000
143	A	201	PHE	0	-0.004	-0.013	46.552	0.001	0.001	0.000	0.000	0.000
144	A	202	ARG	1	0.846	0.892	49.266	0.004	0.004	0.000	0.000	0.000
145	A	203	THR	0	-0.050	-0.028	48.840	0.001	0.001	0.000	0.000	0.000
146	A	204	ALA	0	-0.022	-0.013	50.187	0.001	0.001	0.000	0.000	0.000
147	A	205	TRP	0	-0.021	-0.021	51.998	0.000	0.000	0.000	0.000	0.000
148	A	206	LYS	1	0.791	0.897	53.792	-0.007	-0.007	0.000	0.000	0.000
149	A	207	ASP	-1	-0.850	-0.899	56.407	0.006	0.006	0.000	0.000	0.000
150	A	208	ASP	-1	-0.800	-0.865	58.487	0.001	0.001	0.000	0.000	0.000
151	A	209	PRO	0	-0.031	-0.016	60.367	0.000	0.000	0.000	0.000	0.000
152	A	210	ARG	1	0.701	0.824	59.171	0.000	0.000	0.000	0.000	0.000
153	A	211	GLU	-1	-0.869	-0.925	59.158	-0.003	-0.003	0.000	0.000	0.000
154	A	212	VAL	0	-0.078	-0.041	54.508	0.000	0.000	0.000	0.000	0.000
155	A	213	HIS	0	0.011	0.004	57.285	-0.001	-0.001	0.000	0.000	0.000
156	A	214	PHE	0	0.019	0.003	51.384	0.000	0.000	0.000	0.000	0.000
157	A	215	LEU	0	-0.022	-0.003	52.026	0.000	0.000	0.000	0.000	0.000
158	A	216	TYR	0	-0.024	-0.047	45.403	0.000	0.000	0.000	0.000	0.000
159	A	217	ALA	0	0.038	0.022	45.989	0.000	0.000	0.000	0.000	0.000
160	A	218	ASN	0	-0.011	-0.018	45.816	0.000	0.000	0.000	0.000	0.000
161	A	219	SER	0	0.050	0.016	41.448	-0.002	-0.002	0.000	0.000	0.000
162	A	220	TYR	0	-0.056	-0.037	39.120	0.002	0.002	0.000	0.000	0.000
163	A	221	GLU	-1	-0.805	-0.901	40.343	-0.036	-0.036	0.000	0.000	0.000
164	A	222	ARG	1	0.816	0.875	42.465	0.031	0.031	0.000	0.000	0.000
165	A	223	GLU	-1	-0.824	-0.909	44.961	-0.025	-0.025	0.000	0.000	0.000
166	A	224	ALA	0	-0.025	-0.012	45.501	0.002	0.002	0.000	0.000	0.000
167	A	225	ALA	0	-0.037	-0.018	46.635	0.002	0.002	0.000	0.000	0.000
168	A	226	ALA	0	-0.016	0.001	48.415	0.002	0.002	0.000	0.000	0.000
169	A	227	GLN	0	-0.049	-0.042	50.807	0.002	0.002	0.000	0.000	0.000
170	A	228	LEU	0	-0.022	0.005	50.308	0.001	0.001	0.000	0.000	0.000
171	A	229	PHE	0	0.006	-0.008	52.527	0.002	0.002	0.000	0.000	0.000
172	A	230	GLU	-1	-0.802	-0.877	54.278	-0.019	-0.019	0.000	0.000	0.000
173	A	231	LYS	1	0.807	0.890	56.097	0.016	0.016	0.000	0.000	0.000
174	A	232	TRP	0	-0.006	-0.016	56.351	0.001	0.001	0.000	0.000	0.000
175	A	233	LEU	0	-0.016	-0.022	58.213	0.001	0.001	0.000	0.000	0.000
176	A	234	GLU	-1	-0.862	-0.894	60.468	-0.015	-0.015	0.000	0.000	0.000
177	A	235	THR	0	-0.068	-0.040	62.297	0.001	0.001	0.000	0.000	0.000
178	A	236	HIS	1	0.829	0.935	60.687	0.011	0.011	0.000	0.000	0.000
179	A	237	PRO	0	0.029	0.028	62.602	-0.001	-0.001	0.000	0.000	0.000
180	A	238	MET	0	0.025	0.008	58.652	0.000	0.000	0.000	0.000	0.000
181	A	239	PRO	0	-0.026	-0.018	56.190	0.001	0.001	0.000	0.000	0.000
182	A	240	GLN	0	0.061	0.036	59.179	0.000	0.000	0.000	0.000	0.000
183	A	241	ALA	0	-0.022	-0.006	55.884	0.001	0.001	0.000	0.000	0.000
184	A	242	LEU	0	-0.013	0.006	51.144	0.000	0.000	0.000	0.000	0.000
185	A	243	PHE	0	0.031	0.002	46.250	0.001	0.001	0.000	0.000	0.000
186	A	244	THR	0	0.045	0.016	46.059	0.000	0.000	0.000	0.000	0.000
187	A	245	THR	0	0.007	-0.004	42.782	0.000	0.000	0.000	0.000	0.000
188	A	246	SER	0	0.000	-0.021	39.893	-0.001	-0.001	0.000	0.000	0.000
189	A	247	PHE	0	0.059	0.033	40.573	0.000	0.000	0.000	0.000	0.000
190	A	248	ALA	0	0.020	0.017	40.757	0.000	0.000	0.000	0.000	0.000
191	A	249	LEU	0	0.016	0.012	42.755	0.000	0.000	0.000	0.000	0.000
192	A	250	LEU	0	-0.006	0.007	45.601	0.001	0.001	0.000	0.000	0.000
193	A	251	GLN	0	-0.004	-0.013	41.657	-0.001	-0.001	0.000	0.000	0.000
194	A	252	GLY	0	0.080	0.059	46.955	0.000	0.000	0.000	0.000	0.000
195	A	253	VAL	0	0.001	-0.003	48.797	0.001	0.001	0.000	0.000	0.000
196	A	254	MET	0	-0.049	-0.014	47.686	0.001	0.001	0.000	0.000	0.000
197	A	255	ASP	-1	-0.786	-0.858	48.781	-0.025	-0.025	0.000	0.000	0.000
198	A	256	VAL	0	-0.035	-0.002	52.056	0.000	0.000	0.000	0.000	0.000
199	A	257	THR	0	-0.016	-0.033	54.773	0.001	0.001	0.000	0.000	0.000
200	A	258	LEU	0	-0.055	-0.026	52.604	0.001	0.001	0.000	0.000	0.000
201	A	259	ARG	1	0.802	0.857	53.244	0.022	0.022	0.000	0.000	0.000
202	A	260	ARG	1	0.840	0.937	57.695	0.013	0.013	0.000	0.000	0.000
203	A	261	ASP	-1	-0.831	-0.908	59.847	-0.012	-0.012	0.000	0.000	0.000
204	A	262	GLY	0	-0.026	0.000	59.494	0.001	0.001	0.000	0.000	0.000
205	A	263	LYS	1	0.835	0.896	57.944	0.012	0.012	0.000	0.000	0.000
206	A	264	LEU	0	0.046	0.024	52.854	0.000	0.000	0.000	0.000	0.000
207	A	265	PRO	0	0.013	0.005	57.449	0.000	0.000	0.000	0.000	0.000
208	A	266	SER	0	0.012	-0.004	58.667	0.000	0.000	0.000	0.000	0.000
209	A	267	ASP	-1	-0.940	-0.969	59.756	-0.005	-0.005	0.000	0.000	0.000
210	A	268	LEU	0	0.003	-0.012	55.241	0.000	0.000	0.000	0.000	0.000
211	A	269	ALA	0	-0.010	0.014	55.211	0.000	0.000	0.000	0.000	0.000
212	A	270	ILE	0	0.005	-0.008	49.485	-0.001	-0.001	0.000	0.000	0.000
213	A	271	ALA	0	0.023	0.008	48.612	0.001	0.001	0.000	0.000	0.000
214	A	272	THR	0	-0.009	0.007	43.642	-0.001	-0.001	0.000	0.000	0.000
215	A	273	PHE	0	0.022	0.002	39.181	0.001	0.001	0.000	0.000	0.000
216	A	274	GLY	0	-0.023	-0.010	38.640	-0.003	-0.003	0.000	0.000	0.000
217	A	275	ASP	-1	-0.794	-0.889	39.305	-0.007	-0.007	0.000	0.000	0.000
218	A	276	ASN	0	0.012	-0.006	39.701	-0.002	-0.002	0.000	0.000	0.000
219	A	277	GLU	-1	-0.727	-0.822	39.596	-0.016	-0.016	0.000	0.000	0.000
220	A	278	LEU	0	0.007	0.000	42.955	0.001	0.001	0.000	0.000	0.000
221	A	279	LEU	0	-0.009	-0.004	44.735	0.000	0.000	0.000	0.000	0.000
222	A	280	ASP	-1	-0.819	-0.896	46.767	-0.006	-0.006	0.000	0.000	0.000
223	A	281	PHE	0	-0.046	-0.016	47.458	0.001	0.001	0.000	0.000	0.000
224	A	282	LEU	0	-0.013	0.011	49.913	0.000	0.000	0.000	0.000	0.000
225	A	283	GLN	0	0.025	0.003	53.207	0.001	0.001	0.000	0.000	0.000
226	A	284	CYS	0	-0.015	0.022	54.840	0.000	0.000	0.000	0.000	0.000
227	A	285	PRO	0	0.018	0.001	54.613	0.000	0.000	0.000	0.000	0.000
228	A	286	VAL	0	0.025	0.019	48.378	-0.001	-0.001	0.000	0.000	0.000
229	A	287	LEU	0	-0.002	0.011	48.139	0.001	0.001	0.000	0.000	0.000
230	A	288	ALA	0	0.034	0.020	43.230	-0.002	-0.002	0.000	0.000	0.000
231	A	289	VAL	0	-0.002	0.009	40.861	0.002	0.002	0.000	0.000	0.000
232	A	290	ALA	0	0.027	0.021	37.533	-0.002	-0.002	0.000	0.000	0.000
233	A	291	GLN	0	-0.015	-0.026	32.877	0.001	0.001	0.000	0.000	0.000
234	A	292	ARG	1	0.928	0.967	32.846	-0.019	-0.019	0.000	0.000	0.000
235	A	293	HIS	0	-0.002	-0.014	30.431	0.005	0.005	0.000	0.000	0.000
236	A	294	ARG	1	0.879	0.933	25.516	-0.021	-0.021	0.000	0.000	0.000
237	A	295	ASP	-1	-0.800	-0.863	27.182	0.039	0.039	0.000	0.000	0.000
238	A	296	VAL	0	0.018	-0.005	27.192	0.006	0.006	0.000	0.000	0.000
239	A	297	ALA	0	0.021	0.011	24.453	0.001	0.001	0.000	0.000	0.000
240	A	298	GLU	-1	-0.759	-0.859	22.911	0.044	0.044	0.000	0.000	0.000
241	A	299	ARG	1	0.855	0.894	22.426	-0.038	-0.038	0.000	0.000	0.000
242	A	300	VAL	0	0.026	0.018	20.390	0.011	0.011	0.000	0.000	0.000
243	A	301	LEU	0	-0.003	0.003	17.285	0.003	0.003	0.000	0.000	0.000
244	A	302	GLU	-1	-0.818	-0.896	17.822	0.134	0.134	0.000	0.000	0.000
245	A	303	ILE	0	-0.037	-0.017	18.704	0.031	0.031	0.000	0.000	0.000
246	A	304	VAL	0	0.019	0.013	14.309	0.015	0.015	0.000	0.000	0.000
247	A	305	LEU	0	0.015	0.007	12.949	0.024	0.024	0.000	0.000	0.000
248	A	306	ALA	0	0.019	0.009	14.186	0.080	0.080	0.000	0.000	0.000
249	A	307	SER	0	-0.056	-0.054	14.709	-0.006	-0.006	0.000	0.000	0.000
250	A	308	LEU	0	-0.077	-0.033	8.881	-0.021	-0.021	0.000	0.000	0.000
251	A	309	ASP	-1	-0.859	-0.901	10.023	1.077	1.077	0.000	0.000	0.000
252	A	310	GLU	-1	-0.914	-0.948	12.360	0.347	0.347	0.000	0.000	0.000
253	A	311	PRO	0	-0.060	-0.031	14.347	0.003	0.003	0.000	0.000	0.000
254	A	312	ARG	1	0.895	0.941	15.992	-0.204	-0.204	0.000	0.000	0.000
255	A	313	LYS	1	0.931	0.988	16.199	-0.049	-0.049	0.000	0.000	0.000
256	A	314	PRO	0	-0.019	-0.007	17.607	-0.011	-0.011	0.000	0.000	0.000
257	A	315	LYS	1	0.879	0.933	20.999	-0.071	-0.071	0.000	0.000	0.000
258	A	316	PRO	0	0.003	0.032	22.906	-0.004	-0.004	0.000	0.000	0.000
259	A	317	GLY	0	0.016	0.005	24.896	0.003	0.003	0.000	0.000	0.000
260	A	318	LEU	0	-0.008	-0.005	27.071	-0.002	-0.002	0.000	0.000	0.000
261	A	319	THR	0	-0.016	-0.008	27.114	0.006	0.006	0.000	0.000	0.000
262	A	320	ARG	1	0.940	0.971	29.304	-0.023	-0.023	0.000	0.000	0.000
263	A	321	ILE	0	-0.062	-0.025	30.095	0.005	0.005	0.000	0.000	0.000
264	A	322	LYS	1	0.849	0.912	33.419	-0.022	-0.022	0.000	0.000	0.000
265	A	323	ARG	1	0.755	0.842	35.592	0.004	0.004	0.000	0.000	0.000
266	A	324	ASN	0	-0.025	-0.009	37.969	0.005	0.005	0.000	0.000	0.000
267	A	325	LEU	0	0.028	0.019	40.059	-0.002	-0.002	0.000	0.000	0.000
268	A	326	TYR	0	-0.039	-0.016	38.547	0.003	0.003	0.000	0.000	0.000
269	A	327	ARG	1	0.853	0.895	45.139	-0.003	-0.003	0.000	0.000	0.000
270	A	328	ARG	1	0.797	0.851	42.180	0.007	0.007	0.000	0.000	0.000
271	A	329	GLY	0	0.056	0.026	49.356	0.001	0.001	0.000	0.000	0.000
272	A	330	VAL	0	0.003	0.004	52.188	0.001	0.001	0.000	0.000	0.000
273	A	331	LEU	0	-0.026	0.000	51.757	0.001	0.001	0.000	0.000	0.000
274	A	332	SER	0	-0.038	-0.005	50.274	0.001	0.001	0.000	0.000	0.000
275	A	333	ARG	1	0.763	0.861	51.677	0.007	0.007	0.000	0.000	0.000
276	A	334	SER	0	-0.058	-0.026	54.439	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:59:GLY)