FMO DATABASE

FMODB ID: J3159

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3898422.770995
FMO2-HF: Nuclear repulsion	3788140.162905
FMO2-HF: Total energy	-110282.60809
FMO2-MP2: Total energy	-110607.359944

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.
-0.862	-0.099000000000002	-0.008	-0.274	-0.481	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 : -0.015 / q_NPA : -0.020

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	0.012	-0.003	3.849	1.729	2.492	-0.008	-0.274	-0.481
4	A	62	ARG	1	0.813	0.913	6.636	-0.379	-0.379	0.000	0.000	0.000
5	A	63	SER	0	-0.015	-0.019	9.053	0.048	0.048	0.000	0.000	0.000
6	A	64	ILE	0	0.014	0.017	10.880	-0.122	-0.122	0.000	0.000	0.000
7	A	65	GLY	0	0.017	0.010	13.681	0.054	0.054	0.000	0.000	0.000
8	A	66	LEU	0	-0.032	-0.018	16.248	0.003	0.003	0.000	0.000	0.000
9	A	67	VAL	0	0.034	0.012	19.869	0.011	0.011	0.000	0.000	0.000
10	A	68	ILE	0	-0.002	-0.008	22.419	0.001	0.001	0.000	0.000	0.000
11	A	69	PRO	0	0.016	0.011	25.937	-0.001	-0.001	0.000	0.000	0.000
12	A	70	ASP	-1	-0.731	-0.843	29.271	-0.037	-0.037	0.000	0.000	0.000
13	A	71	LEU	0	-0.052	-0.046	26.163	0.000	0.000	0.000	0.000	0.000
14	A	72	GLU	-1	-0.941	-0.980	30.260	-0.025	-0.025	0.000	0.000	0.000
15	A	73	ASN	0	-0.010	-0.011	33.077	0.006	0.006	0.000	0.000	0.000
16	A	74	THR	0	0.026	-0.005	32.978	0.000	0.000	0.000	0.000	0.000
17	A	75	SER	0	-0.027	-0.015	32.940	0.002	0.002	0.000	0.000	0.000
18	A	76	TYR	0	0.019	-0.025	28.096	-0.003	-0.003	0.000	0.000	0.000
19	A	77	THR	0	0.045	0.035	28.443	0.001	0.001	0.000	0.000	0.000
20	A	78	ARG	1	0.920	0.962	29.071	0.009	0.009	0.000	0.000	0.000
21	A	79	ILE	0	-0.011	-0.010	25.528	0.005	0.005	0.000	0.000	0.000
22	A	80	ALA	0	0.067	0.044	24.490	0.001	0.001	0.000	0.000	0.000
23	A	81	ASN	0	-0.043	-0.019	24.415	0.010	0.010	0.000	0.000	0.000
24	A	82	TYR	0	-0.052	-0.042	25.534	0.009	0.009	0.000	0.000	0.000
25	A	83	LEU	0	0.045	0.019	20.695	0.008	0.008	0.000	0.000	0.000
26	A	84	GLU	-1	-0.892	-0.935	20.702	0.059	0.059	0.000	0.000	0.000
27	A	85	ARG	1	0.963	0.984	20.878	-0.028	-0.028	0.000	0.000	0.000
28	A	86	GLN	0	-0.060	-0.042	21.196	0.012	0.012	0.000	0.000	0.000
29	A	87	ALA	0	0.057	0.026	16.631	0.014	0.014	0.000	0.000	0.000
30	A	88	ARG	1	0.892	0.948	16.579	-0.077	-0.077	0.000	0.000	0.000
31	A	89	GLN	0	-0.071	-0.045	17.894	0.025	0.025	0.000	0.000	0.000
32	A	90	ARG	1	0.913	0.980	15.155	-0.024	-0.024	0.000	0.000	0.000
33	A	91	GLY	0	-0.009	0.000	13.652	0.048	0.048	0.000	0.000	0.000
34	A	92	TYR	0	-0.013	0.005	9.257	0.172	0.172	0.000	0.000	0.000
35	A	93	GLN	0	-0.021	-0.002	13.183	0.018	0.018	0.000	0.000	0.000
36	A	94	LEU	0	0.023	0.008	14.424	-0.043	-0.043	0.000	0.000	0.000
37	A	95	LEU	0	-0.020	-0.011	14.187	0.026	0.026	0.000	0.000	0.000
38	A	96	ILE	0	-0.004	0.000	17.603	-0.021	-0.021	0.000	0.000	0.000
39	A	97	ALA	0	-0.016	-0.007	20.717	0.003	0.003	0.000	0.000	0.000
40	A	98	CYS	0	-0.029	-0.016	22.492	-0.002	-0.002	0.000	0.000	0.000
41	A	99	SER	0	0.063	0.021	26.090	0.002	0.002	0.000	0.000	0.000
42	A	100	GLU	-1	-0.929	-0.970	27.478	-0.051	-0.051	0.000	0.000	0.000
43	A	101	ASP	-1	-0.859	-0.917	29.996	-0.058	-0.058	0.000	0.000	0.000
44	A	102	GLN	0	-0.009	0.008	30.600	0.001	0.001	0.000	0.000	0.000
45	A	103	PRO	0	0.060	0.026	29.121	-0.007	-0.007	0.000	0.000	0.000
46	A	104	ASP	-1	-0.900	-0.956	27.940	-0.087	-0.087	0.000	0.000	0.000
47	A	105	ASN	0	0.013	0.004	27.369	-0.010	-0.010	0.000	0.000	0.000
48	A	106	GLU	-1	-0.717	-0.822	24.486	-0.119	-0.119	0.000	0.000	0.000
49	A	107	MET	0	-0.031	0.000	23.389	-0.016	-0.016	0.000	0.000	0.000
50	A	108	ARG	1	0.947	0.987	22.313	0.072	0.072	0.000	0.000	0.000
51	A	109	CYS	0	-0.075	-0.045	21.618	-0.007	-0.007	0.000	0.000	0.000
52	A	110	ILE	0	-0.005	0.003	18.072	-0.021	-0.021	0.000	0.000	0.000
53	A	111	GLU	-1	-0.911	-0.962	17.554	-0.197	-0.197	0.000	0.000	0.000
54	A	112	HIS	0	-0.003	-0.008	17.049	-0.035	-0.035	0.000	0.000	0.000
55	A	113	LEU	0	-0.043	-0.023	15.383	-0.014	-0.014	0.000	0.000	0.000
56	A	114	LEU	0	-0.004	0.006	13.017	-0.060	-0.060	0.000	0.000	0.000
57	A	115	GLN	0	-0.031	-0.018	12.119	-0.078	-0.078	0.000	0.000	0.000
58	A	116	ARG	1	0.861	0.936	12.637	0.123	0.123	0.000	0.000	0.000
59	A	117	GLN	0	-0.035	-0.007	6.794	-0.203	-0.203	0.000	0.000	0.000
60	A	118	VAL	0	-0.014	0.022	8.385	-0.165	-0.165	0.000	0.000	0.000
61	A	119	ASP	-1	-0.753	-0.896	6.406	-1.342	-1.342	0.000	0.000	0.000
62	A	120	ALA	0	0.016	0.002	8.972	0.021	0.021	0.000	0.000	0.000
63	A	121	ILE	0	-0.036	-0.013	12.514	0.039	0.039	0.000	0.000	0.000
64	A	122	ILE	0	-0.005	0.015	16.076	0.010	0.010	0.000	0.000	0.000
65	A	123	VAL	0	-0.003	-0.006	19.341	0.006	0.006	0.000	0.000	0.000
66	A	124	SER	0	-0.036	-0.034	22.326	0.005	0.005	0.000	0.000	0.000
67	A	125	THR	0	-0.025	-0.025	25.482	0.005	0.005	0.000	0.000	0.000
68	A	126	SER	0	-0.025	-0.023	27.029	0.008	0.008	0.000	0.000	0.000
69	A	127	LEU	0	-0.053	-0.026	26.459	0.005	0.005	0.000	0.000	0.000
70	A	128	PRO	0	0.015	0.008	30.110	0.001	0.001	0.000	0.000	0.000
71	A	129	PRO	0	0.009	0.000	28.669	-0.007	-0.007	0.000	0.000	0.000
72	A	130	GLU	-1	-0.929	-0.973	27.644	-0.092	-0.092	0.000	0.000	0.000
73	A	131	HIS	0	0.033	0.037	27.643	-0.008	-0.008	0.000	0.000	0.000
74	A	132	PRO	0	0.043	-0.013	26.645	-0.010	-0.010	0.000	0.000	0.000
75	A	133	PHE	0	-0.015	-0.001	21.295	-0.012	-0.012	0.000	0.000	0.000
76	A	134	TYR	0	0.011	-0.046	20.683	-0.024	-0.024	0.000	0.000	0.000
77	A	135	GLN	0	-0.046	-0.027	21.450	-0.019	-0.019	0.000	0.000	0.000
78	A	136	ARG	1	0.925	0.986	15.670	0.281	0.281	0.000	0.000	0.000
79	A	137	TRP	0	-0.022	-0.023	14.800	0.001	0.001	0.000	0.000	0.000
80	A	138	ALA	0	-0.001	0.014	18.326	-0.011	-0.011	0.000	0.000	0.000
81	A	139	ASN	0	-0.066	-0.048	19.436	0.007	0.007	0.000	0.000	0.000
82	A	140	ASP	-1	-0.858	-0.924	13.591	-0.428	-0.428	0.000	0.000	0.000
83	A	141	PRO	0	-0.038	-0.030	10.649	0.024	0.024	0.000	0.000	0.000
84	A	142	PHE	0	-0.049	-0.006	9.960	-0.005	-0.005	0.000	0.000	0.000
85	A	143	PRO	0	0.007	0.004	11.026	0.089	0.089	0.000	0.000	0.000
86	A	144	ILE	0	0.017	0.016	14.295	-0.008	-0.008	0.000	0.000	0.000
87	A	145	VAL	0	-0.048	-0.029	17.339	0.019	0.019	0.000	0.000	0.000
88	A	146	ALA	0	0.020	0.016	19.771	0.004	0.004	0.000	0.000	0.000
89	A	147	LEU	0	0.003	-0.011	23.342	0.010	0.010	0.000	0.000	0.000
90	A	148	ASP	-1	-0.895	-0.896	25.422	-0.051	-0.051	0.000	0.000	0.000
91	A	149	ARG	1	0.758	0.849	28.360	0.074	0.074	0.000	0.000	0.000
92	A	150	ALA	0	-0.025	-0.032	27.490	-0.007	-0.007	0.000	0.000	0.000
93	A	151	LEU	0	0.055	0.035	22.573	0.000	0.000	0.000	0.000	0.000
94	A	152	ASP	-1	-0.784	-0.879	25.818	-0.106	-0.106	0.000	0.000	0.000
95	A	153	ARG	1	0.934	0.950	25.957	0.062	0.062	0.000	0.000	0.000
96	A	154	GLU	-1	-0.973	-0.981	27.386	-0.091	-0.091	0.000	0.000	0.000
97	A	155	HIS	0	-0.057	-0.031	22.594	-0.006	-0.006	0.000	0.000	0.000
98	A	156	PHE	0	-0.008	0.009	19.371	-0.016	-0.016	0.000	0.000	0.000
99	A	157	THR	0	-0.006	0.001	21.495	0.017	0.017	0.000	0.000	0.000
100	A	158	SER	0	0.005	0.021	22.781	-0.008	-0.008	0.000	0.000	0.000
101	A	159	VAL	0	-0.030	-0.009	24.305	0.009	0.009	0.000	0.000	0.000
102	A	160	VAL	0	0.014	0.004	26.906	0.000	0.000	0.000	0.000	0.000
103	A	161	GLY	0	0.047	0.025	30.341	0.004	0.004	0.000	0.000	0.000
104	A	162	ALA	0	-0.019	-0.012	33.920	-0.003	-0.003	0.000	0.000	0.000
105	A	163	ASP	-1	-0.822	-0.912	36.138	-0.040	-0.040	0.000	0.000	0.000
106	A	164	GLN	0	0.020	0.014	38.646	0.000	0.000	0.000	0.000	0.000
107	A	165	ASP	-1	-0.843	-0.931	40.286	-0.026	-0.026	0.000	0.000	0.000
108	A	166	ASP	-1	-0.824	-0.909	38.097	-0.026	-0.026	0.000	0.000	0.000
109	A	167	ALA	0	-0.036	-0.018	41.641	0.002	0.002	0.000	0.000	0.000
110	A	168	GLU	-1	-0.907	-0.947	44.136	-0.020	-0.020	0.000	0.000	0.000
111	A	169	MET	0	-0.016	-0.003	41.273	0.002	0.002	0.000	0.000	0.000
112	A	170	LEU	0	-0.060	-0.021	44.562	0.002	0.002	0.000	0.000	0.000
113	A	171	ALA	0	-0.022	-0.002	46.896	0.001	0.001	0.000	0.000	0.000
114	A	172	GLU	-1	-0.888	-0.952	48.875	-0.015	-0.015	0.000	0.000	0.000
115	A	173	GLU	-1	-0.913	-0.962	49.092	-0.009	-0.009	0.000	0.000	0.000
116	A	174	LEU	0	-0.025	-0.022	51.181	0.001	0.001	0.000	0.000	0.000
117	A	175	ARG	1	0.909	0.963	52.906	0.013	0.013	0.000	0.000	0.000
118	A	176	LYS	1	0.790	0.894	52.871	0.011	0.011	0.000	0.000	0.000
119	A	177	PHE	0	-0.042	-0.013	53.868	0.001	0.001	0.000	0.000	0.000
120	A	178	PRO	0	-0.015	-0.012	58.468	-0.001	-0.001	0.000	0.000	0.000
121	A	179	ALA	0	0.032	0.011	59.440	0.000	0.000	0.000	0.000	0.000
122	A	180	GLU	-1	-0.929	-0.955	61.478	-0.010	-0.010	0.000	0.000	0.000
123	A	181	THR	0	-0.064	-0.014	59.534	-0.001	-0.001	0.000	0.000	0.000
124	A	182	VAL	0	0.022	0.009	55.216	0.000	0.000	0.000	0.000	0.000
125	A	183	LEU	0	-0.018	-0.001	53.145	-0.001	-0.001	0.000	0.000	0.000
126	A	184	TYR	0	0.016	0.008	45.809	0.000	0.000	0.000	0.000	0.000
127	A	185	LEU	0	0.005	-0.003	47.878	0.000	0.000	0.000	0.000	0.000
128	A	186	GLY	0	-0.021	-0.025	45.508	0.000	0.000	0.000	0.000	0.000
129	A	187	ALA	0	0.016	-0.004	42.440	0.001	0.001	0.000	0.000	0.000
130	A	188	LEU	0	-0.019	0.000	39.041	-0.001	-0.001	0.000	0.000	0.000
131	A	189	PRO	0	0.045	0.022	42.108	-0.002	-0.002	0.000	0.000	0.000
132	A	190	GLU	-1	-0.892	-0.947	41.200	-0.042	-0.042	0.000	0.000	0.000
133	A	191	LEU	0	-0.018	0.005	36.801	-0.003	-0.003	0.000	0.000	0.000
134	A	192	SER	0	0.029	-0.001	36.642	0.003	0.003	0.000	0.000	0.000
135	A	193	VAL	0	0.007	0.009	36.065	0.002	0.002	0.000	0.000	0.000
136	A	194	SER	0	0.034	0.016	38.106	0.002	0.002	0.000	0.000	0.000
137	A	195	PHE	0	0.052	0.033	41.492	0.003	0.003	0.000	0.000	0.000
138	A	196	LEU	0	-0.051	-0.029	37.664	0.002	0.002	0.000	0.000	0.000
139	A	197	ARG	1	0.830	0.907	36.626	0.039	0.039	0.000	0.000	0.000
140	A	198	GLU	-1	-0.745	-0.803	43.063	-0.025	-0.025	0.000	0.000	0.000
141	A	199	GLN	0	-0.039	-0.025	44.786	0.002	0.002	0.000	0.000	0.000
142	A	200	GLY	0	0.021	0.013	45.077	0.001	0.001	0.000	0.000	0.000
143	A	201	PHE	0	0.013	-0.011	46.076	0.002	0.002	0.000	0.000	0.000
144	A	202	ARG	1	0.877	0.901	48.751	0.025	0.025	0.000	0.000	0.000
145	A	203	THR	0	-0.044	-0.009	48.536	0.001	0.001	0.000	0.000	0.000
146	A	204	ALA	0	0.011	0.011	49.954	0.001	0.001	0.000	0.000	0.000
147	A	205	TRP	0	-0.048	-0.037	51.734	0.002	0.002	0.000	0.000	0.000
148	A	206	LYS	1	0.844	0.944	53.256	0.018	0.018	0.000	0.000	0.000
149	A	207	ASP	-1	-0.885	-0.933	55.901	-0.015	-0.015	0.000	0.000	0.000
150	A	208	ASP	-1	-0.847	-0.910	58.148	-0.012	-0.012	0.000	0.000	0.000
151	A	209	PRO	0	-0.013	-0.008	59.833	0.000	0.000	0.000	0.000	0.000
152	A	210	ARG	1	0.722	0.851	58.726	0.012	0.012	0.000	0.000	0.000
153	A	211	GLU	-1	-0.908	-0.941	59.796	-0.017	-0.017	0.000	0.000	0.000
154	A	212	VAL	0	-0.065	-0.030	53.953	0.000	0.000	0.000	0.000	0.000
155	A	213	HIS	0	-0.009	-0.002	56.712	-0.001	-0.001	0.000	0.000	0.000
156	A	214	PHE	0	0.018	0.001	50.727	0.000	0.000	0.000	0.000	0.000
157	A	215	LEU	0	-0.029	-0.008	51.715	0.000	0.000	0.000	0.000	0.000
158	A	216	TYR	0	-0.047	-0.071	45.181	-0.001	-0.001	0.000	0.000	0.000
159	A	217	ALA	0	0.016	0.013	45.771	0.000	0.000	0.000	0.000	0.000
160	A	218	ASN	0	-0.011	-0.021	45.177	-0.001	-0.001	0.000	0.000	0.000
161	A	219	SER	0	0.078	0.031	41.026	-0.002	-0.002	0.000	0.000	0.000
162	A	220	TYR	0	-0.066	-0.061	38.967	0.003	0.003	0.000	0.000	0.000
163	A	221	GLU	-1	-0.827	-0.912	39.975	-0.028	-0.028	0.000	0.000	0.000
164	A	222	ARG	1	0.855	0.900	42.220	0.018	0.018	0.000	0.000	0.000
165	A	223	GLU	-1	-0.880	-0.934	44.700	-0.018	-0.018	0.000	0.000	0.000
166	A	224	ALA	0	0.001	0.001	45.376	0.001	0.001	0.000	0.000	0.000
167	A	225	ALA	0	-0.045	-0.026	46.577	0.001	0.001	0.000	0.000	0.000
168	A	226	ALA	0	-0.007	-0.002	48.287	0.001	0.001	0.000	0.000	0.000
169	A	227	GLN	0	-0.037	-0.014	50.508	0.000	0.000	0.000	0.000	0.000
170	A	228	LEU	0	-0.012	0.004	49.881	0.001	0.001	0.000	0.000	0.000
171	A	229	PHE	0	-0.010	-0.019	52.314	0.001	0.001	0.000	0.000	0.000
172	A	230	GLU	-1	-0.887	-0.953	54.048	-0.014	-0.014	0.000	0.000	0.000
173	A	231	LYS	1	0.990	1.000	55.938	0.020	0.020	0.000	0.000	0.000
174	A	232	TRP	0	-0.043	-0.033	56.032	0.001	0.001	0.000	0.000	0.000
175	A	233	LEU	0	-0.005	-0.025	57.895	0.001	0.001	0.000	0.000	0.000
176	A	234	GLU	-1	-0.965	-0.958	60.269	-0.014	-0.014	0.000	0.000	0.000
177	A	235	THR	0	-0.090	-0.046	61.999	0.000	0.000	0.000	0.000	0.000
178	A	236	HIS	1	0.842	0.932	60.197	0.016	0.016	0.000	0.000	0.000
179	A	237	PRO	0	0.034	0.034	62.421	0.000	0.000	0.000	0.000	0.000
180	A	238	MET	0	0.018	-0.001	58.080	-0.001	-0.001	0.000	0.000	0.000
181	A	239	PRO	0	-0.042	-0.021	56.043	0.000	0.000	0.000	0.000	0.000
182	A	240	GLN	0	0.088	0.050	58.903	0.000	0.000	0.000	0.000	0.000
183	A	241	ALA	0	-0.009	0.006	55.538	0.000	0.000	0.000	0.000	0.000
184	A	242	LEU	0	0.006	0.007	50.850	-0.001	-0.001	0.000	0.000	0.000
185	A	243	PHE	0	0.024	0.006	45.904	0.000	0.000	0.000	0.000	0.000
186	A	244	THR	0	0.029	0.011	45.687	0.000	0.000	0.000	0.000	0.000
187	A	245	THR	0	0.020	-0.009	42.567	-0.001	-0.001	0.000	0.000	0.000
188	A	246	SER	0	-0.005	-0.022	39.750	-0.002	-0.002	0.000	0.000	0.000
189	A	247	PHE	0	0.066	0.035	40.486	0.002	0.002	0.000	0.000	0.000
190	A	248	ALA	0	0.028	0.021	40.410	0.002	0.002	0.000	0.000	0.000
191	A	249	LEU	0	0.001	-0.002	42.375	0.001	0.001	0.000	0.000	0.000
192	A	250	LEU	0	0.001	0.006	45.148	0.001	0.001	0.000	0.000	0.000
193	A	251	GLN	0	-0.014	-0.031	42.341	0.000	0.000	0.000	0.000	0.000
194	A	252	GLY	0	0.068	0.060	46.630	0.001	0.001	0.000	0.000	0.000
195	A	253	VAL	0	0.006	0.005	48.488	0.001	0.001	0.000	0.000	0.000
196	A	254	MET	0	-0.053	-0.032	47.263	0.002	0.002	0.000	0.000	0.000
197	A	255	ASP	-1	-0.772	-0.861	48.610	-0.014	-0.014	0.000	0.000	0.000
198	A	256	VAL	0	-0.030	-0.007	51.714	0.001	0.001	0.000	0.000	0.000
199	A	257	THR	0	-0.030	-0.025	54.511	0.001	0.001	0.000	0.000	0.000
200	A	258	LEU	0	-0.034	-0.013	52.549	0.001	0.001	0.000	0.000	0.000
201	A	259	ARG	1	0.891	0.946	52.752	0.015	0.015	0.000	0.000	0.000
202	A	260	ARG	1	0.885	0.969	57.540	0.011	0.011	0.000	0.000	0.000
203	A	261	ASP	-1	-0.882	-0.944	59.689	-0.009	-0.009	0.000	0.000	0.000
204	A	262	GLY	0	-0.050	-0.020	59.362	0.001	0.001	0.000	0.000	0.000
205	A	263	LYS	1	0.878	0.914	57.846	0.006	0.006	0.000	0.000	0.000
206	A	264	LEU	0	0.033	0.021	52.788	-0.001	-0.001	0.000	0.000	0.000
207	A	265	PRO	0	0.026	0.015	57.472	0.001	0.001	0.000	0.000	0.000
208	A	266	SER	0	-0.018	-0.024	58.735	0.000	0.000	0.000	0.000	0.000
209	A	267	ASP	-1	-0.941	-0.966	59.814	-0.008	-0.008	0.000	0.000	0.000
210	A	268	LEU	0	0.030	0.009	54.638	-0.001	-0.001	0.000	0.000	0.000
211	A	269	ALA	0	-0.036	-0.006	54.803	0.001	0.001	0.000	0.000	0.000
212	A	270	ILE	0	0.012	-0.006	49.127	-0.001	-0.001	0.000	0.000	0.000
213	A	271	ALA	0	0.024	0.016	48.504	0.001	0.001	0.000	0.000	0.000
214	A	272	THR	0	-0.011	-0.002	43.585	-0.001	-0.001	0.000	0.000	0.000
215	A	273	PHE	0	0.013	-0.004	39.214	0.000	0.000	0.000	0.000	0.000
216	A	274	GLY	0	-0.045	-0.009	38.760	0.000	0.000	0.000	0.000	0.000
217	A	275	ASP	-1	-0.762	-0.870	39.424	-0.008	-0.008	0.000	0.000	0.000
218	A	276	ASN	0	-0.007	-0.010	39.926	0.001	0.001	0.000	0.000	0.000
219	A	277	GLU	-1	-0.880	-0.940	41.503	0.002	0.002	0.000	0.000	0.000
220	A	278	LEU	0	0.037	0.014	43.339	0.001	0.001	0.000	0.000	0.000
221	A	279	LEU	0	-0.033	-0.019	44.513	0.000	0.000	0.000	0.000	0.000
222	A	280	ASP	-1	-0.804	-0.897	47.224	-0.002	-0.002	0.000	0.000	0.000
223	A	281	PHE	0	-0.044	-0.004	47.749	0.000	0.000	0.000	0.000	0.000
224	A	282	LEU	0	-0.006	0.016	50.123	0.000	0.000	0.000	0.000	0.000
225	A	283	GLN	0	0.013	0.010	53.074	0.001	0.001	0.000	0.000	0.000
226	A	284	CYS	0	0.009	0.035	54.033	0.000	0.000	0.000	0.000	0.000
227	A	285	PRO	0	0.009	-0.004	54.113	0.000	0.000	0.000	0.000	0.000
228	A	286	VAL	0	0.020	0.017	47.933	-0.001	-0.001	0.000	0.000	0.000
229	A	287	LEU	0	-0.023	0.000	48.200	0.001	0.001	0.000	0.000	0.000
230	A	288	ALA	0	0.050	0.022	43.200	-0.001	-0.001	0.000	0.000	0.000
231	A	289	VAL	0	0.006	0.014	40.847	0.001	0.001	0.000	0.000	0.000
232	A	290	ALA	0	0.024	0.011	37.873	-0.002	-0.002	0.000	0.000	0.000
233	A	291	GLN	0	-0.001	-0.008	31.713	0.002	0.002	0.000	0.000	0.000
234	A	292	ARG	1	0.938	0.971	32.834	0.019	0.019	0.000	0.000	0.000
235	A	293	HIS	0	0.018	-0.001	30.274	0.001	0.001	0.000	0.000	0.000
236	A	294	ARG	1	0.854	0.935	26.382	-0.021	-0.021	0.000	0.000	0.000
237	A	295	ASP	-1	-0.795	-0.884	27.222	-0.019	-0.019	0.000	0.000	0.000
238	A	296	VAL	0	0.003	0.007	26.673	-0.004	-0.004	0.000	0.000	0.000
239	A	297	ALA	0	-0.009	-0.010	24.189	-0.008	-0.008	0.000	0.000	0.000
240	A	298	GLU	-1	-0.785	-0.905	22.630	0.011	0.011	0.000	0.000	0.000
241	A	299	ARG	1	0.880	0.922	22.187	0.027	0.027	0.000	0.000	0.000
242	A	300	VAL	0	0.020	0.008	20.247	-0.010	-0.010	0.000	0.000	0.000
243	A	301	LEU	0	-0.007	-0.006	17.013	-0.018	-0.018	0.000	0.000	0.000
244	A	302	GLU	-1	-0.972	-0.975	17.270	-0.025	-0.025	0.000	0.000	0.000
245	A	303	ILE	0	-0.004	0.006	17.944	-0.011	-0.011	0.000	0.000	0.000
246	A	304	VAL	0	0.007	0.018	13.871	-0.029	-0.029	0.000	0.000	0.000
247	A	305	LEU	0	-0.009	-0.018	12.457	-0.041	-0.041	0.000	0.000	0.000
248	A	306	ALA	0	0.032	0.029	13.266	-0.016	-0.016	0.000	0.000	0.000
249	A	307	SER	0	-0.079	-0.085	14.506	-0.009	-0.009	0.000	0.000	0.000
250	A	308	LEU	0	-0.077	-0.028	8.561	-0.064	-0.064	0.000	0.000	0.000
251	A	309	ASP	-1	-0.881	-0.914	9.978	-0.070	-0.070	0.000	0.000	0.000
252	A	310	GLU	-1	-0.947	-0.964	11.639	-0.035	-0.035	0.000	0.000	0.000
253	A	311	PRO	0	-0.052	-0.025	13.799	-0.043	-0.043	0.000	0.000	0.000
254	A	312	ARG	1	0.906	0.952	15.390	0.101	0.101	0.000	0.000	0.000
255	A	313	LYS	1	1.004	1.011	16.384	0.261	0.261	0.000	0.000	0.000
256	A	314	PRO	0	-0.014	-0.007	17.739	0.021	0.021	0.000	0.000	0.000
257	A	315	LYS	1	0.900	0.953	20.907	0.072	0.072	0.000	0.000	0.000
258	A	316	PRO	0	0.011	0.025	22.254	0.005	0.005	0.000	0.000	0.000
259	A	317	GLY	0	0.020	0.005	24.327	0.011	0.011	0.000	0.000	0.000
260	A	318	LEU	0	-0.048	-0.034	26.544	-0.003	-0.003	0.000	0.000	0.000
261	A	319	THR	0	-0.019	-0.005	27.138	0.006	0.006	0.000	0.000	0.000
262	A	320	ARG	1	0.937	0.969	29.227	0.050	0.050	0.000	0.000	0.000
263	A	321	ILE	0	-0.033	-0.014	29.413	0.004	0.004	0.000	0.000	0.000
264	A	322	LYS	1	0.968	0.980	32.981	0.021	0.021	0.000	0.000	0.000
265	A	323	ARG	1	0.828	0.898	35.694	0.034	0.034	0.000	0.000	0.000
266	A	324	ASN	0	-0.036	-0.004	37.233	0.000	0.000	0.000	0.000	0.000
267	A	325	LEU	0	0.063	0.032	39.897	-0.001	-0.001	0.000	0.000	0.000
268	A	326	TYR	0	-0.041	-0.023	38.807	0.001	0.001	0.000	0.000	0.000
269	A	327	ARG	1	0.960	0.976	44.918	0.006	0.006	0.000	0.000	0.000
270	A	328	ARG	1	0.815	0.864	42.046	0.007	0.007	0.000	0.000	0.000
271	A	329	GLY	0	0.069	0.033	49.201	0.000	0.000	0.000	0.000	0.000
272	A	330	VAL	0	-0.018	-0.002	52.059	0.001	0.001	0.000	0.000	0.000
273	A	331	LEU	0	-0.050	-0.022	51.509	0.001	0.001	0.000	0.000	0.000
274	A	332	SER	0	-0.061	-0.019	50.211	0.001	0.001	0.000	0.000	0.000
275	A	333	ARG	1	0.760	0.839	51.840	0.003	0.003	0.000	0.000	0.000
276	A	334	SER	0	-0.050	-0.020	54.618	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)