FMO DATABASE

FMODB ID: 3Q61L

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3900058.711854
FMO2-HF: Nuclear repulsion	3789774.685693
FMO2-HF: Total energy	-110284.026162
FMO2-MP2: Total energy	-110608.692579

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.
-0.264	0.498	-0.008	-0.288	-0.466	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 : -0.020

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	0.009	-0.004	3.849	-0.014	0.748	-0.008	-0.288	-0.466
4	A	62	ARG	1	0.830	0.930	6.636	-0.176	-0.176	0.000	0.000	0.000
5	A	63	SER	0	0.010	-0.007	8.848	0.106	0.106	0.000	0.000	0.000
6	A	64	ILE	0	0.030	0.022	10.880	-0.040	-0.040	0.000	0.000	0.000
7	A	65	GLY	0	0.022	0.012	13.681	0.013	0.013	0.000	0.000	0.000
8	A	66	LEU	0	-0.036	-0.019	16.248	0.034	0.034	0.000	0.000	0.000
9	A	67	VAL	0	0.032	0.011	19.869	-0.005	-0.005	0.000	0.000	0.000
10	A	68	ILE	0	0.003	-0.008	22.419	0.015	0.015	0.000	0.000	0.000
11	A	69	PRO	0	0.014	0.016	25.937	-0.008	-0.008	0.000	0.000	0.000
12	A	70	ASP	-1	-0.752	-0.868	29.271	-0.053	-0.053	0.000	0.000	0.000
13	A	71	LEU	0	-0.038	-0.041	26.089	0.002	0.002	0.000	0.000	0.000
14	A	72	GLU	-1	-0.943	-0.973	30.260	-0.048	-0.048	0.000	0.000	0.000
15	A	73	ASN	0	-0.008	-0.010	33.070	0.009	0.009	0.000	0.000	0.000
16	A	74	THR	0	0.027	-0.002	32.978	-0.001	-0.001	0.000	0.000	0.000
17	A	75	SER	0	-0.012	-0.010	33.045	0.002	0.002	0.000	0.000	0.000
18	A	76	TYR	0	0.018	-0.018	28.438	0.000	0.000	0.000	0.000	0.000
19	A	77	THR	0	0.042	0.033	28.443	0.000	0.000	0.000	0.000	0.000
20	A	78	ARG	1	0.834	0.921	29.071	0.011	0.011	0.000	0.000	0.000
21	A	79	ILE	0	-0.016	-0.012	25.576	0.005	0.005	0.000	0.000	0.000
22	A	80	ALA	0	0.059	0.040	24.490	0.003	0.003	0.000	0.000	0.000
23	A	81	ASN	0	-0.037	-0.017	24.415	-0.002	-0.002	0.000	0.000	0.000
24	A	82	TYR	0	-0.050	-0.039	25.486	0.005	0.005	0.000	0.000	0.000
25	A	83	LEU	0	0.052	0.030	20.778	0.010	0.010	0.000	0.000	0.000
26	A	84	GLU	-1	-0.829	-0.887	20.693	-0.035	-0.035	0.000	0.000	0.000
27	A	85	ARG	1	0.959	0.980	20.644	-0.017	-0.017	0.000	0.000	0.000
28	A	86	GLN	0	-0.066	-0.045	21.315	0.008	0.008	0.000	0.000	0.000
29	A	87	ALA	0	0.047	0.018	16.657	0.027	0.027	0.000	0.000	0.000
30	A	88	ARG	1	0.803	0.889	16.453	0.085	0.085	0.000	0.000	0.000
31	A	89	GLN	0	-0.069	-0.045	17.549	0.014	0.014	0.000	0.000	0.000
32	A	90	ARG	1	0.791	0.901	15.371	-0.112	-0.112	0.000	0.000	0.000
33	A	91	GLY	0	-0.001	0.003	13.359	0.073	0.073	0.000	0.000	0.000
34	A	92	TYR	0	-0.093	-0.047	8.646	0.156	0.156	0.000	0.000	0.000
35	A	93	GLN	0	-0.015	-0.001	12.988	0.029	0.029	0.000	0.000	0.000
36	A	94	LEU	0	0.024	0.009	14.424	-0.042	-0.042	0.000	0.000	0.000
37	A	95	LEU	0	-0.012	-0.004	14.070	-0.004	-0.004	0.000	0.000	0.000
38	A	96	ILE	0	-0.005	-0.002	17.603	0.003	0.003	0.000	0.000	0.000
39	A	97	ALA	0	-0.020	-0.009	20.716	-0.011	-0.011	0.000	0.000	0.000
40	A	98	CYS	0	-0.026	-0.006	22.492	0.008	0.008	0.000	0.000	0.000
41	A	99	SER	0	0.061	0.018	26.086	-0.003	-0.003	0.000	0.000	0.000
42	A	100	GLU	-1	-0.907	-0.954	27.478	-0.077	-0.077	0.000	0.000	0.000
43	A	101	ASP	-1	-0.839	-0.893	30.005	-0.044	-0.044	0.000	0.000	0.000
44	A	102	GLN	0	-0.026	-0.009	30.585	0.005	0.005	0.000	0.000	0.000
45	A	103	PRO	0	0.070	0.027	29.106	-0.009	-0.009	0.000	0.000	0.000
46	A	104	ASP	-1	-0.898	-0.953	27.933	-0.084	-0.084	0.000	0.000	0.000
47	A	105	ASN	0	-0.003	-0.005	27.367	-0.015	-0.015	0.000	0.000	0.000
48	A	106	GLU	-1	-0.709	-0.785	24.423	-0.092	-0.092	0.000	0.000	0.000
49	A	107	MET	0	-0.030	-0.001	23.381	-0.013	-0.013	0.000	0.000	0.000
50	A	108	ARG	1	0.938	0.968	22.314	0.094	0.094	0.000	0.000	0.000
51	A	109	CYS	0	-0.087	-0.049	21.624	-0.021	-0.021	0.000	0.000	0.000
52	A	110	ILE	0	0.002	0.004	18.071	-0.031	-0.031	0.000	0.000	0.000
53	A	111	GLU	-1	-0.911	-0.960	17.551	-0.204	-0.204	0.000	0.000	0.000
54	A	112	HIS	0	-0.005	-0.013	17.051	-0.060	-0.060	0.000	0.000	0.000
55	A	113	LEU	0	-0.048	-0.022	15.436	-0.050	-0.050	0.000	0.000	0.000
56	A	114	LEU	0	-0.002	0.003	13.022	-0.085	-0.085	0.000	0.000	0.000
57	A	115	GLN	0	-0.040	-0.016	12.121	-0.087	-0.087	0.000	0.000	0.000
58	A	116	ARG	1	0.869	0.936	12.646	0.286	0.286	0.000	0.000	0.000
59	A	117	GLN	0	-0.040	-0.007	7.305	-0.298	-0.298	0.000	0.000	0.000
60	A	118	VAL	0	-0.015	0.016	8.401	-0.253	-0.253	0.000	0.000	0.000
61	A	119	ASP	-1	-0.751	-0.884	6.549	-0.941	-0.941	0.000	0.000	0.000
62	A	120	ALA	0	0.020	0.003	8.967	0.152	0.152	0.000	0.000	0.000
63	A	121	ILE	0	-0.039	-0.015	12.484	-0.038	-0.038	0.000	0.000	0.000
64	A	122	ILE	0	0.001	0.019	16.050	0.035	0.035	0.000	0.000	0.000
65	A	123	VAL	0	0.002	-0.007	19.310	-0.015	-0.015	0.000	0.000	0.000
66	A	124	SER	0	-0.028	-0.007	22.300	0.015	0.015	0.000	0.000	0.000
67	A	125	THR	0	-0.025	-0.032	25.468	-0.003	-0.003	0.000	0.000	0.000
68	A	126	SER	0	-0.027	-0.036	27.007	0.007	0.007	0.000	0.000	0.000
69	A	127	LEU	0	-0.060	-0.028	26.535	0.003	0.003	0.000	0.000	0.000
70	A	128	PRO	0	0.000	0.000	30.094	0.003	0.003	0.000	0.000	0.000
71	A	129	PRO	0	-0.005	0.007	28.641	-0.004	-0.004	0.000	0.000	0.000
72	A	130	GLU	-1	-0.918	-0.980	27.623	-0.029	-0.029	0.000	0.000	0.000
73	A	131	HIS	0	0.054	0.040	27.787	-0.004	-0.004	0.000	0.000	0.000
74	A	132	PRO	0	0.032	-0.016	26.632	-0.003	-0.003	0.000	0.000	0.000
75	A	133	PHE	0	-0.017	0.005	21.395	-0.003	-0.003	0.000	0.000	0.000
76	A	134	TYR	0	0.021	-0.044	20.724	-0.016	-0.016	0.000	0.000	0.000
77	A	135	GLN	0	-0.042	-0.016	21.436	0.002	0.002	0.000	0.000	0.000
78	A	136	ARG	1	0.919	0.984	16.024	0.197	0.197	0.000	0.000	0.000
79	A	137	TRP	0	-0.015	-0.024	14.554	-0.001	-0.001	0.000	0.000	0.000
80	A	138	ALA	0	-0.006	0.011	18.308	0.014	0.014	0.000	0.000	0.000
81	A	139	ASN	0	-0.082	-0.057	19.397	0.025	0.025	0.000	0.000	0.000
82	A	140	ASP	-1	-0.848	-0.913	13.558	-0.116	-0.116	0.000	0.000	0.000
83	A	141	PRO	0	-0.023	-0.017	10.666	0.020	0.020	0.000	0.000	0.000
84	A	142	PHE	0	-0.044	-0.012	9.920	0.040	0.040	0.000	0.000	0.000
85	A	143	PRO	0	0.000	0.002	11.078	0.020	0.020	0.000	0.000	0.000
86	A	144	ILE	0	0.010	0.014	14.264	-0.044	-0.044	0.000	0.000	0.000
87	A	145	VAL	0	-0.044	-0.028	17.258	0.026	0.026	0.000	0.000	0.000
88	A	146	ALA	0	0.020	0.017	19.737	-0.014	-0.014	0.000	0.000	0.000
89	A	147	LEU	0	0.002	-0.011	23.310	0.015	0.015	0.000	0.000	0.000
90	A	148	ASP	-1	-0.860	-0.897	25.388	-0.025	-0.025	0.000	0.000	0.000
91	A	149	ARG	1	0.748	0.837	28.334	0.049	0.049	0.000	0.000	0.000
92	A	150	ALA	0	-0.023	-0.031	27.460	-0.002	-0.002	0.000	0.000	0.000
93	A	151	LEU	0	0.062	0.039	22.505	-0.005	-0.005	0.000	0.000	0.000
94	A	152	ASP	-1	-0.780	-0.880	25.913	0.002	0.002	0.000	0.000	0.000
95	A	153	ARG	1	0.936	0.953	25.929	-0.006	-0.006	0.000	0.000	0.000
96	A	154	GLU	-1	-0.985	-0.993	27.358	0.017	0.017	0.000	0.000	0.000
97	A	155	HIS	0	-0.053	-0.035	22.597	0.011	0.011	0.000	0.000	0.000
98	A	156	PHE	0	0.001	0.014	19.237	0.004	0.004	0.000	0.000	0.000
99	A	157	THR	0	-0.008	0.004	21.505	0.007	0.007	0.000	0.000	0.000
100	A	158	SER	0	0.007	0.019	22.746	-0.013	-0.013	0.000	0.000	0.000
101	A	159	VAL	0	-0.026	-0.006	24.230	0.008	0.008	0.000	0.000	0.000
102	A	160	VAL	0	0.010	0.001	26.867	-0.007	-0.007	0.000	0.000	0.000
103	A	161	GLY	0	0.060	0.035	30.303	0.005	0.005	0.000	0.000	0.000
104	A	162	ALA	0	-0.027	-0.015	33.881	0.001	0.001	0.000	0.000	0.000
105	A	163	ASP	-1	-0.772	-0.880	35.953	-0.003	-0.003	0.000	0.000	0.000
106	A	164	GLN	0	0.038	0.027	38.609	-0.001	-0.001	0.000	0.000	0.000
107	A	165	ASP	-1	-0.802	-0.897	40.200	0.016	0.016	0.000	0.000	0.000
108	A	166	ASP	-1	-0.796	-0.893	37.995	0.010	0.010	0.000	0.000	0.000
109	A	167	ALA	0	-0.024	-0.007	41.601	-0.001	-0.001	0.000	0.000	0.000
110	A	168	GLU	-1	-0.892	-0.944	44.099	0.009	0.009	0.000	0.000	0.000
111	A	169	MET	0	-0.041	-0.017	41.434	0.001	0.001	0.000	0.000	0.000
112	A	170	LEU	0	-0.047	-0.022	44.521	0.000	0.000	0.000	0.000	0.000
113	A	171	ALA	0	-0.010	0.006	46.856	-0.001	-0.001	0.000	0.000	0.000
114	A	172	GLU	-1	-0.836	-0.916	49.062	0.010	0.010	0.000	0.000	0.000
115	A	173	GLU	-1	-0.825	-0.890	49.275	0.007	0.007	0.000	0.000	0.000
116	A	174	LEU	0	-0.009	-0.013	51.141	0.000	0.000	0.000	0.000	0.000
117	A	175	ARG	1	0.882	0.940	52.867	-0.005	-0.005	0.000	0.000	0.000
118	A	176	LYS	1	0.738	0.852	52.527	-0.008	-0.008	0.000	0.000	0.000
119	A	177	PHE	0	-0.030	-0.005	53.989	0.000	0.000	0.000	0.000	0.000
120	A	178	PRO	0	-0.008	-0.006	58.460	0.000	0.000	0.000	0.000	0.000
121	A	179	ALA	0	0.026	0.008	59.404	0.000	0.000	0.000	0.000	0.000
122	A	180	GLU	-1	-0.934	-0.959	61.449	-0.002	-0.002	0.000	0.000	0.000
123	A	181	THR	0	-0.051	-0.006	59.646	0.000	0.000	0.000	0.000	0.000
124	A	182	VAL	0	0.011	0.003	55.192	0.000	0.000	0.000	0.000	0.000
125	A	183	LEU	0	-0.017	-0.001	53.218	0.000	0.000	0.000	0.000	0.000
126	A	184	TYR	0	-0.003	-0.002	46.083	0.001	0.001	0.000	0.000	0.000
127	A	185	LEU	0	0.002	-0.007	47.931	-0.001	-0.001	0.000	0.000	0.000
128	A	186	GLY	0	0.029	-0.001	45.469	0.000	0.000	0.000	0.000	0.000
129	A	187	ALA	0	-0.003	-0.021	42.451	-0.001	-0.001	0.000	0.000	0.000
130	A	188	LEU	0	-0.022	0.000	39.199	0.001	0.001	0.000	0.000	0.000
131	A	189	PRO	0	0.035	0.022	42.084	0.001	0.001	0.000	0.000	0.000
132	A	190	GLU	-1	-0.870	-0.942	41.274	-0.018	-0.018	0.000	0.000	0.000
133	A	191	LEU	0	-0.021	0.004	36.932	0.001	0.001	0.000	0.000	0.000
134	A	192	SER	0	0.032	0.000	36.634	0.001	0.001	0.000	0.000	0.000
135	A	193	VAL	0	-0.002	0.000	36.030	0.002	0.002	0.000	0.000	0.000
136	A	194	SER	0	0.024	0.008	38.075	0.002	0.002	0.000	0.000	0.000
137	A	195	PHE	0	0.055	0.034	41.463	0.002	0.002	0.000	0.000	0.000
138	A	196	LEU	0	-0.053	-0.029	37.772	0.002	0.002	0.000	0.000	0.000
139	A	197	ARG	1	0.828	0.900	36.595	0.010	0.010	0.000	0.000	0.000
140	A	198	GLU	-1	-0.746	-0.817	43.029	-0.005	-0.005	0.000	0.000	0.000
141	A	199	GLN	0	-0.026	-0.016	44.715	0.000	0.000	0.000	0.000	0.000
142	A	200	GLY	0	0.018	0.014	45.039	0.001	0.001	0.000	0.000	0.000
143	A	201	PHE	0	0.002	-0.017	46.039	0.001	0.001	0.000	0.000	0.000
144	A	202	ARG	1	0.854	0.897	48.715	0.003	0.003	0.000	0.000	0.000
145	A	203	THR	0	-0.047	-0.015	48.400	0.000	0.000	0.000	0.000	0.000
146	A	204	ALA	0	-0.008	0.000	49.916	0.001	0.001	0.000	0.000	0.000
147	A	205	TRP	0	-0.039	-0.033	51.695	0.000	0.000	0.000	0.000	0.000
148	A	206	LYS	1	0.818	0.913	53.414	-0.008	-0.008	0.000	0.000	0.000
149	A	207	ASP	-1	-0.861	-0.904	55.863	0.006	0.006	0.000	0.000	0.000
150	A	208	ASP	-1	-0.822	-0.880	57.990	0.002	0.002	0.000	0.000	0.000
151	A	209	PRO	0	-0.014	-0.009	59.795	0.000	0.000	0.000	0.000	0.000
152	A	210	ARG	1	0.720	0.841	58.706	-0.001	-0.001	0.000	0.000	0.000
153	A	211	GLU	-1	-0.897	-0.938	59.203	-0.002	-0.002	0.000	0.000	0.000
154	A	212	VAL	0	-0.068	-0.030	53.945	0.000	0.000	0.000	0.000	0.000
155	A	213	HIS	0	0.018	0.005	56.682	-0.001	-0.001	0.000	0.000	0.000
156	A	214	PHE	0	0.013	-0.002	50.813	0.000	0.000	0.000	0.000	0.000
157	A	215	LEU	0	-0.026	-0.005	51.677	-0.001	-0.001	0.000	0.000	0.000
158	A	216	TYR	0	-0.025	-0.047	45.030	0.000	0.000	0.000	0.000	0.000
159	A	217	ALA	0	0.022	0.011	45.791	0.000	0.000	0.000	0.000	0.000
160	A	218	ASN	0	-0.003	-0.013	45.179	0.000	0.000	0.000	0.000	0.000
161	A	219	SER	0	0.064	0.020	41.065	-0.002	-0.002	0.000	0.000	0.000
162	A	220	TYR	0	-0.072	-0.054	38.959	0.002	0.002	0.000	0.000	0.000
163	A	221	GLU	-1	-0.823	-0.912	39.975	-0.031	-0.031	0.000	0.000	0.000
164	A	222	ARG	1	0.835	0.884	42.220	0.024	0.024	0.000	0.000	0.000
165	A	223	GLU	-1	-0.842	-0.915	44.700	-0.021	-0.021	0.000	0.000	0.000
166	A	224	ALA	0	-0.014	-0.004	45.337	0.002	0.002	0.000	0.000	0.000
167	A	225	ALA	0	-0.047	-0.027	46.577	0.002	0.002	0.000	0.000	0.000
168	A	226	ALA	0	-0.003	0.004	48.287	0.002	0.002	0.000	0.000	0.000
169	A	227	GLN	0	-0.051	-0.036	50.416	0.001	0.001	0.000	0.000	0.000
170	A	228	LEU	0	-0.019	0.002	50.044	0.001	0.001	0.000	0.000	0.000
171	A	229	PHE	0	-0.011	-0.016	52.312	0.001	0.001	0.000	0.000	0.000
172	A	230	GLU	-1	-0.823	-0.892	54.048	-0.015	-0.015	0.000	0.000	0.000
173	A	231	LYS	1	0.978	0.995	55.933	0.014	0.014	0.000	0.000	0.000
174	A	232	TRP	0	-0.037	-0.032	55.999	0.001	0.001	0.000	0.000	0.000
175	A	233	LEU	0	-0.016	-0.026	57.937	0.001	0.001	0.000	0.000	0.000
176	A	234	GLU	-1	-0.955	-0.956	60.269	-0.012	-0.012	0.000	0.000	0.000
177	A	235	THR	0	-0.077	-0.046	62.187	0.001	0.001	0.000	0.000	0.000
178	A	236	HIS	1	0.824	0.933	60.559	0.009	0.009	0.000	0.000	0.000
179	A	237	PRO	0	0.032	0.029	62.418	-0.001	-0.001	0.000	0.000	0.000
180	A	238	MET	0	0.026	0.005	58.381	0.000	0.000	0.000	0.000	0.000
181	A	239	PRO	0	-0.040	-0.018	56.056	0.001	0.001	0.000	0.000	0.000
182	A	240	GLN	0	0.082	0.043	58.903	0.000	0.000	0.000	0.000	0.000
183	A	241	ALA	0	-0.007	0.005	55.604	0.001	0.001	0.000	0.000	0.000
184	A	242	LEU	0	-0.004	0.005	50.951	-0.001	-0.001	0.000	0.000	0.000
185	A	243	PHE	0	0.033	0.010	45.972	0.001	0.001	0.000	0.000	0.000
186	A	244	THR	0	0.045	0.012	45.948	-0.001	-0.001	0.000	0.000	0.000
187	A	245	THR	0	0.024	0.001	42.575	0.000	0.000	0.000	0.000	0.000
188	A	246	SER	0	-0.005	-0.019	39.733	0.000	0.000	0.000	0.000	0.000
189	A	247	PHE	0	0.089	0.044	40.453	0.000	0.000	0.000	0.000	0.000
190	A	248	ALA	0	0.018	0.011	40.379	0.000	0.000	0.000	0.000	0.000
191	A	249	LEU	0	0.013	0.009	42.375	0.000	0.000	0.000	0.000	0.000
192	A	250	LEU	0	-0.001	0.006	45.153	0.000	0.000	0.000	0.000	0.000
193	A	251	GLN	0	-0.022	-0.024	41.676	-0.001	-0.001	0.000	0.000	0.000
194	A	252	GLY	0	0.074	0.061	46.630	0.000	0.000	0.000	0.000	0.000
195	A	253	VAL	0	0.008	0.004	48.488	0.000	0.000	0.000	0.000	0.000
196	A	254	MET	0	-0.050	-0.020	47.195	0.001	0.001	0.000	0.000	0.000
197	A	255	ASP	-1	-0.774	-0.849	48.573	-0.019	-0.019	0.000	0.000	0.000
198	A	256	VAL	0	-0.036	-0.006	51.714	0.000	0.000	0.000	0.000	0.000
199	A	257	THR	0	-0.028	-0.033	54.510	0.001	0.001	0.000	0.000	0.000
200	A	258	LEU	0	-0.038	-0.018	52.482	0.001	0.001	0.000	0.000	0.000
201	A	259	ARG	1	0.813	0.881	53.183	0.017	0.017	0.000	0.000	0.000
202	A	260	ARG	1	0.845	0.932	57.540	0.010	0.010	0.000	0.000	0.000
203	A	261	ASP	-1	-0.840	-0.911	59.687	-0.009	-0.009	0.000	0.000	0.000
204	A	262	GLY	0	-0.019	-0.001	59.358	0.001	0.001	0.000	0.000	0.000
205	A	263	LYS	1	0.828	0.894	57.856	0.008	0.008	0.000	0.000	0.000
206	A	264	LEU	0	0.039	0.022	52.818	0.000	0.000	0.000	0.000	0.000
207	A	265	PRO	0	0.018	0.007	57.472	0.000	0.000	0.000	0.000	0.000
208	A	266	SER	0	-0.003	-0.015	58.735	0.000	0.000	0.000	0.000	0.000
209	A	267	ASP	-1	-0.953	-0.970	59.814	-0.002	-0.002	0.000	0.000	0.000
210	A	268	LEU	0	0.002	-0.006	54.832	0.000	0.000	0.000	0.000	0.000
211	A	269	ALA	0	-0.033	-0.003	54.915	0.000	0.000	0.000	0.000	0.000
212	A	270	ILE	0	0.014	-0.006	49.199	-0.001	-0.001	0.000	0.000	0.000
213	A	271	ALA	0	0.026	0.016	48.563	0.001	0.001	0.000	0.000	0.000
214	A	272	THR	0	-0.017	0.000	43.705	-0.002	-0.002	0.000	0.000	0.000
215	A	273	PHE	0	0.015	0.000	39.148	0.002	0.002	0.000	0.000	0.000
216	A	274	GLY	0	-0.044	-0.012	38.761	-0.002	-0.002	0.000	0.000	0.000
217	A	275	ASP	-1	-0.773	-0.882	39.430	0.000	0.000	0.000	0.000	0.000
218	A	276	ASN	0	0.010	-0.005	39.926	-0.001	-0.001	0.000	0.000	0.000
219	A	277	GLU	-1	-0.814	-0.906	39.739	-0.004	-0.004	0.000	0.000	0.000
220	A	278	LEU	0	0.039	0.013	43.249	0.001	0.001	0.000	0.000	0.000
221	A	279	LEU	0	-0.033	-0.014	44.749	0.000	0.000	0.000	0.000	0.000
222	A	280	ASP	-1	-0.817	-0.889	46.895	0.001	0.001	0.000	0.000	0.000
223	A	281	PHE	0	-0.050	-0.016	47.633	0.001	0.001	0.000	0.000	0.000
224	A	282	LEU	0	-0.008	0.018	49.930	0.000	0.000	0.000	0.000	0.000
225	A	283	GLN	0	0.033	0.010	53.074	0.001	0.001	0.000	0.000	0.000
226	A	284	CYS	0	0.001	0.027	54.240	0.000	0.000	0.000	0.000	0.000
227	A	285	PRO	0	0.015	0.003	54.113	0.000	0.000	0.000	0.000	0.000
228	A	286	VAL	0	0.020	0.013	48.016	-0.001	-0.001	0.000	0.000	0.000
229	A	287	LEU	0	-0.016	0.008	48.203	0.001	0.001	0.000	0.000	0.000
230	A	288	ALA	0	0.046	0.021	43.332	-0.001	-0.001	0.000	0.000	0.000
231	A	289	VAL	0	0.006	0.012	40.771	0.002	0.002	0.000	0.000	0.000
232	A	290	ALA	0	0.016	0.008	37.812	-0.003	-0.003	0.000	0.000	0.000
233	A	291	GLN	0	-0.041	-0.038	32.257	0.001	0.001	0.000	0.000	0.000
234	A	292	ARG	1	0.933	0.970	33.033	-0.024	-0.024	0.000	0.000	0.000
235	A	293	HIS	0	0.017	-0.001	30.252	0.004	0.004	0.000	0.000	0.000
236	A	294	ARG	1	0.848	0.912	26.006	-0.039	-0.039	0.000	0.000	0.000
237	A	295	ASP	-1	-0.792	-0.872	27.500	0.049	0.049	0.000	0.000	0.000
238	A	296	VAL	0	0.021	0.011	26.719	0.006	0.006	0.000	0.000	0.000
239	A	297	ALA	0	-0.019	-0.008	24.283	0.002	0.002	0.000	0.000	0.000
240	A	298	GLU	-1	-0.731	-0.864	22.800	0.061	0.061	0.000	0.000	0.000
241	A	299	ARG	1	0.842	0.892	22.634	-0.042	-0.042	0.000	0.000	0.000
242	A	300	VAL	0	0.021	0.007	20.293	0.009	0.009	0.000	0.000	0.000
243	A	301	LEU	0	-0.004	0.001	17.137	0.004	0.004	0.000	0.000	0.000
244	A	302	GLU	-1	-0.820	-0.891	17.643	0.147	0.147	0.000	0.000	0.000
245	A	303	ILE	0	-0.035	-0.012	18.372	0.026	0.026	0.000	0.000	0.000
246	A	304	VAL	0	0.014	0.016	13.884	0.012	0.012	0.000	0.000	0.000
247	A	305	LEU	0	-0.007	-0.013	12.964	0.024	0.024	0.000	0.000	0.000
248	A	306	ALA	0	0.026	0.020	13.809	0.075	0.075	0.000	0.000	0.000
249	A	307	SER	0	-0.077	-0.071	14.449	0.014	0.014	0.000	0.000	0.000
250	A	308	LEU	0	-0.075	-0.021	8.452	-0.009	-0.009	0.000	0.000	0.000
251	A	309	ASP	-1	-0.885	-0.923	10.348	0.931	0.931	0.000	0.000	0.000
252	A	310	GLU	-1	-0.948	-0.963	12.416	0.370	0.370	0.000	0.000	0.000
253	A	311	PRO	0	-0.046	-0.023	14.025	-0.011	-0.011	0.000	0.000	0.000
254	A	312	ARG	1	0.905	0.953	15.660	-0.167	-0.167	0.000	0.000	0.000
255	A	313	LYS	1	0.980	0.997	16.226	-0.019	-0.019	0.000	0.000	0.000
256	A	314	PRO	0	-0.005	-0.005	17.699	-0.009	-0.009	0.000	0.000	0.000
257	A	315	LYS	1	0.883	0.946	20.865	-0.061	-0.061	0.000	0.000	0.000
258	A	316	PRO	0	0.015	0.028	22.222	-0.001	-0.001	0.000	0.000	0.000
259	A	317	GLY	0	0.012	-0.003	24.291	0.002	0.002	0.000	0.000	0.000
260	A	318	LEU	0	-0.035	-0.023	26.506	0.000	0.000	0.000	0.000	0.000
261	A	319	THR	0	-0.028	-0.009	27.080	0.008	0.008	0.000	0.000	0.000
262	A	320	ARG	1	0.944	0.970	29.185	-0.022	-0.022	0.000	0.000	0.000
263	A	321	ILE	0	-0.038	-0.015	29.777	0.004	0.004	0.000	0.000	0.000
264	A	322	LYS	1	0.863	0.916	32.989	-0.023	-0.023	0.000	0.000	0.000
265	A	323	ARG	1	0.782	0.861	35.390	0.000	0.000	0.000	0.000	0.000
266	A	324	ASN	0	-0.028	-0.006	37.769	0.004	0.004	0.000	0.000	0.000
267	A	325	LEU	0	0.049	0.028	40.020	-0.002	-0.002	0.000	0.000	0.000
268	A	326	TYR	0	-0.039	-0.021	38.376	0.003	0.003	0.000	0.000	0.000
269	A	327	ARG	1	0.872	0.916	44.943	-0.008	-0.008	0.000	0.000	0.000
270	A	328	ARG	1	0.804	0.850	42.112	0.000	0.000	0.000	0.000	0.000
271	A	329	GLY	0	0.071	0.034	49.201	0.000	0.000	0.000	0.000	0.000
272	A	330	VAL	0	-0.022	-0.005	52.059	0.001	0.001	0.000	0.000	0.000
273	A	331	LEU	0	-0.033	-0.008	51.632	0.001	0.001	0.000	0.000	0.000
274	A	332	SER	0	-0.066	-0.026	50.239	0.001	0.001	0.000	0.000	0.000
275	A	333	ARG	1	0.774	0.856	51.870	0.002	0.002	0.000	0.000	0.000
276	A	334	SER	0	-0.045	-0.013	54.674	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)