FMO DATABASE

FMODB ID: Q1JMY

Calculation Name: 1L8W-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1L8W

Chain ID: A

ChEMBL ID:

UniProt ID: O06878

Base Structure: X-ray

Registration Date: 2023-06-19

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	271
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3018626.719515
FMO2-HF: Nuclear repulsion	2925423.309593
FMO2-HF: Total energy	-93203.409922
FMO2-MP2: Total energy	-93480.031472

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:52:GLY)

Summations of interaction energy for fragment #1(A:52: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.
1.249	2.958	0.068	-0.667	-1.109	0

Interaction energy analysis for fragmet #1(A:52:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.059 / q_NPA : 0.013

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	54	LEU	0	0.059	0.021	3.865	-1.233	-0.267	0.000	-0.411	-0.555
4	A	55	VAL	0	-0.003	-0.004	3.156	0.053	0.640	0.069	-0.192	-0.463
5	A	56	ALA	0	-0.059	-0.037	4.409	0.679	0.835	-0.001	-0.064	-0.091
6	A	57	GLU	-1	-0.876	-0.936	6.148	-0.003	-0.003	0.000	0.000	0.000
7	A	58	ALA	0	-0.042	-0.009	7.931	0.227	0.227	0.000	0.000	0.000
8	A	59	PHE	0	-0.059	-0.027	8.870	0.178	0.178	0.000	0.000	0.000
9	A	60	GLY	0	0.019	0.016	10.615	-0.002	-0.002	0.000	0.000	0.000
10	A	61	PHE	0	-0.024	-0.033	12.391	0.110	0.110	0.000	0.000	0.000
11	A	62	LYS	1	0.787	0.910	13.871	0.362	0.362	0.000	0.000	0.000
12	A	63	SER	0	0.020	-0.009	15.276	0.018	0.018	0.000	0.000	0.000
13	A	64	ASP	-1	-0.840	-0.902	18.562	-0.149	-0.149	0.000	0.000	0.000
14	A	65	PRO	0	-0.008	0.014	17.713	-0.003	-0.003	0.000	0.000	0.000
15	A	66	LYS	1	0.895	0.939	19.393	0.192	0.192	0.000	0.000	0.000
16	A	67	LYS	1	0.801	0.886	20.320	0.109	0.109	0.000	0.000	0.000
17	A	68	SER	0	0.046	0.019	20.253	-0.009	-0.009	0.000	0.000	0.000
18	A	69	ASP	-1	-0.766	-0.855	15.787	-0.338	-0.338	0.000	0.000	0.000
19	A	70	VAL	0	0.028	0.012	16.322	-0.041	-0.041	0.000	0.000	0.000
20	A	71	LYS	1	0.844	0.908	18.234	0.175	0.175	0.000	0.000	0.000
21	A	72	THR	0	-0.007	-0.007	13.148	-0.007	-0.007	0.000	0.000	0.000
22	A	73	TYR	0	-0.025	-0.015	13.058	-0.043	-0.043	0.000	0.000	0.000
23	A	74	PHE	0	0.031	0.010	14.329	-0.030	-0.030	0.000	0.000	0.000
24	A	75	THR	0	-0.014	-0.032	15.643	0.000	0.000	0.000	0.000	0.000
25	A	76	THR	0	-0.066	-0.045	9.572	-0.039	-0.039	0.000	0.000	0.000
26	A	77	VAL	0	-0.044	-0.025	12.113	-0.056	-0.056	0.000	0.000	0.000
27	A	78	ALA	0	0.009	0.009	13.887	0.016	0.016	0.000	0.000	0.000
28	A	79	ALA	0	0.061	0.028	13.283	0.015	0.015	0.000	0.000	0.000
29	A	80	LYS	1	0.921	0.967	7.063	1.216	1.216	0.000	0.000	0.000
30	A	81	LEU	0	0.005	0.024	12.811	0.033	0.033	0.000	0.000	0.000
31	A	82	GLU	-1	-0.826	-0.925	16.164	-0.206	-0.206	0.000	0.000	0.000
32	A	83	LYS	1	0.808	0.896	12.388	0.296	0.296	0.000	0.000	0.000
33	A	84	THR	0	-0.008	-0.019	13.732	0.024	0.024	0.000	0.000	0.000
34	A	85	LYS	1	0.848	0.940	15.642	0.161	0.161	0.000	0.000	0.000
35	A	86	THR	0	-0.013	-0.014	18.489	0.027	0.027	0.000	0.000	0.000
36	A	87	ASP	-1	-0.816	-0.882	14.577	-0.211	-0.211	0.000	0.000	0.000
37	A	88	LEU	0	-0.005	0.002	18.281	0.022	0.022	0.000	0.000	0.000
38	A	89	ASN	0	-0.055	-0.057	20.307	0.008	0.008	0.000	0.000	0.000
39	A	90	SER	0	-0.061	-0.040	20.998	0.009	0.009	0.000	0.000	0.000
40	A	91	LEU	0	-0.001	0.015	19.760	0.007	0.007	0.000	0.000	0.000
41	A	92	PRO	0	-0.032	-0.006	23.527	0.008	0.008	0.000	0.000	0.000
42	A	113	THR	0	0.050	0.015	33.289	0.001	0.001	0.000	0.000	0.000
43	A	114	ALA	0	0.018	-0.001	33.365	-0.003	-0.003	0.000	0.000	0.000
44	A	115	VAL	0	0.024	0.009	28.623	-0.003	-0.003	0.000	0.000	0.000
45	A	116	GLU	-1	-0.930	-0.960	28.482	-0.045	-0.045	0.000	0.000	0.000
46	A	117	GLY	0	0.005	-0.002	29.913	-0.006	-0.006	0.000	0.000	0.000
47	A	118	ALA	0	-0.004	0.005	27.275	-0.005	-0.005	0.000	0.000	0.000
48	A	119	ILE	0	0.002	0.008	23.890	-0.008	-0.008	0.000	0.000	0.000
49	A	120	LYS	1	0.875	0.922	25.570	0.058	0.058	0.000	0.000	0.000
50	A	121	GLU	-1	-0.860	-0.948	26.943	-0.065	-0.065	0.000	0.000	0.000
51	A	122	VAL	0	0.021	0.015	21.255	-0.009	-0.009	0.000	0.000	0.000
52	A	123	SER	0	0.030	0.021	22.902	-0.018	-0.018	0.000	0.000	0.000
53	A	124	GLU	-1	-0.886	-0.937	24.230	-0.086	-0.086	0.000	0.000	0.000
54	A	125	LEU	0	-0.057	-0.013	21.130	-0.005	-0.005	0.000	0.000	0.000
55	A	126	LEU	0	0.049	0.015	17.932	-0.012	-0.012	0.000	0.000	0.000
56	A	127	ASP	-1	-0.832	-0.921	21.616	-0.138	-0.138	0.000	0.000	0.000
57	A	128	LYS	1	0.890	0.957	24.402	0.090	0.090	0.000	0.000	0.000
58	A	129	LEU	0	0.043	0.029	19.327	-0.005	-0.005	0.000	0.000	0.000
59	A	130	VAL	0	-0.012	-0.001	19.430	-0.012	-0.012	0.000	0.000	0.000
60	A	131	LYS	1	0.838	0.898	21.483	0.131	0.131	0.000	0.000	0.000
61	A	132	ALA	0	0.031	0.031	23.606	0.001	0.001	0.000	0.000	0.000
62	A	133	VAL	0	-0.001	-0.016	18.362	-0.002	-0.002	0.000	0.000	0.000
63	A	134	LYS	1	0.846	0.925	19.488	0.225	0.225	0.000	0.000	0.000
64	A	135	THR	0	-0.063	-0.024	22.999	0.007	0.007	0.000	0.000	0.000
65	A	136	ALA	0	0.021	0.017	21.934	0.006	0.006	0.000	0.000	0.000
66	A	137	GLU	-1	-0.826	-0.877	19.544	-0.245	-0.245	0.000	0.000	0.000
67	A	138	GLY	0	-0.016	0.002	21.792	0.004	0.004	0.000	0.000	0.000
68	A	139	ALA	0	-0.016	0.002	25.336	0.007	0.007	0.000	0.000	0.000
69	A	140	SER	0	0.009	0.009	22.166	0.005	0.005	0.000	0.000	0.000
70	A	141	SER	0	-0.005	-0.007	23.830	-0.008	-0.008	0.000	0.000	0.000
71	A	142	GLY	0	0.000	0.000	25.510	0.011	0.011	0.000	0.000	0.000
72	A	143	THR	0	-0.023	-0.025	24.232	-0.011	-0.011	0.000	0.000	0.000
73	A	144	ALA	0	0.016	0.014	24.553	-0.005	-0.005	0.000	0.000	0.000
74	A	145	ALA	0	0.001	-0.006	24.111	-0.015	-0.015	0.000	0.000	0.000
75	A	146	ILE	0	0.005	0.005	20.136	0.006	0.006	0.000	0.000	0.000
76	A	147	GLY	0	0.021	0.004	24.374	0.009	0.009	0.000	0.000	0.000
77	A	148	GLU	-1	-0.838	-0.901	26.762	-0.095	-0.095	0.000	0.000	0.000
78	A	149	VAL	0	0.004	0.011	29.412	0.003	0.003	0.000	0.000	0.000
79	A	150	VAL	0	-0.046	-0.016	32.668	0.001	0.001	0.000	0.000	0.000
80	A	151	ALA	0	0.036	0.007	36.109	0.001	0.001	0.000	0.000	0.000
81	A	152	ASP	-1	-0.876	-0.938	38.964	-0.050	-0.050	0.000	0.000	0.000
82	A	153	ALA	0	0.005	-0.001	40.702	-0.003	-0.003	0.000	0.000	0.000
83	A	154	ASP	-1	-0.925	-0.965	42.415	-0.047	-0.047	0.000	0.000	0.000
84	A	155	ALA	0	-0.043	-0.018	37.113	-0.003	-0.003	0.000	0.000	0.000
85	A	156	ALA	0	-0.038	-0.009	37.087	-0.005	-0.005	0.000	0.000	0.000
86	A	157	LYS	1	0.849	0.911	35.134	0.078	0.078	0.000	0.000	0.000
87	A	158	VAL	0	-0.027	0.007	37.328	-0.001	-0.001	0.000	0.000	0.000
88	A	159	ALA	0	-0.008	0.007	32.388	-0.002	-0.002	0.000	0.000	0.000
89	A	160	ASP	-1	-0.794	-0.897	31.803	-0.092	-0.092	0.000	0.000	0.000
90	A	161	LYS	1	0.907	0.932	32.870	0.060	0.060	0.000	0.000	0.000
91	A	162	ALA	0	-0.005	0.004	33.639	0.001	0.001	0.000	0.000	0.000
92	A	163	SER	0	-0.038	-0.021	27.901	-0.006	-0.006	0.000	0.000	0.000
93	A	164	VAL	0	0.031	0.004	29.012	-0.007	-0.007	0.000	0.000	0.000
94	A	165	LYS	1	0.814	0.901	30.131	0.075	0.075	0.000	0.000	0.000
95	A	166	GLY	0	0.012	0.012	29.544	-0.001	-0.001	0.000	0.000	0.000
96	A	167	ILE	0	-0.001	-0.013	24.428	-0.007	-0.007	0.000	0.000	0.000
97	A	168	ALA	0	0.014	0.009	26.220	-0.007	-0.007	0.000	0.000	0.000
98	A	169	LYS	1	0.824	0.906	28.560	0.110	0.110	0.000	0.000	0.000
99	A	170	GLY	0	0.037	0.009	25.402	0.001	0.001	0.000	0.000	0.000
100	A	171	ILE	0	-0.019	-0.014	23.200	-0.007	-0.007	0.000	0.000	0.000
101	A	172	LYS	1	0.772	0.866	25.074	0.083	0.083	0.000	0.000	0.000
102	A	173	GLU	-1	-0.754	-0.857	26.863	-0.117	-0.117	0.000	0.000	0.000
103	A	174	ILE	0	-0.040	-0.022	20.689	-0.003	-0.003	0.000	0.000	0.000
104	A	175	VAL	0	-0.013	0.003	23.801	0.001	0.001	0.000	0.000	0.000
105	A	176	GLU	-1	-0.861	-0.927	25.139	-0.083	-0.083	0.000	0.000	0.000
106	A	177	ALA	0	-0.059	-0.022	24.599	0.007	0.007	0.000	0.000	0.000
107	A	178	ALA	0	-0.014	-0.006	22.357	0.001	0.001	0.000	0.000	0.000
108	A	179	GLY	0	-0.004	0.010	24.314	0.007	0.007	0.000	0.000	0.000
109	A	180	GLY	0	0.025	0.006	26.549	0.006	0.006	0.000	0.000	0.000
110	A	181	SER	0	-0.094	-0.055	27.821	0.001	0.001	0.000	0.000	0.000
111	A	182	GLU	-1	-0.854	-0.932	24.352	-0.077	-0.077	0.000	0.000	0.000
112	A	183	LYS	1	0.937	0.953	20.329	0.104	0.104	0.000	0.000	0.000
113	A	184	LEU	0	-0.044	-0.005	26.390	0.006	0.006	0.000	0.000	0.000
114	A	185	LYS	1	0.915	0.954	28.318	0.063	0.063	0.000	0.000	0.000
115	A	186	ALA	0	0.025	-0.016	30.239	-0.001	-0.001	0.000	0.000	0.000
116	A	187	VAL	0	-0.043	-0.009	32.535	0.001	0.001	0.000	0.000	0.000
117	A	188	ALA	0	0.051	0.031	33.323	0.003	0.003	0.000	0.000	0.000
118	A	189	ALA	0	0.017	0.009	35.373	-0.001	-0.001	0.000	0.000	0.000
119	A	190	ALA	0	-0.004	0.010	35.405	-0.001	-0.001	0.000	0.000	0.000
120	A	191	LYS	1	0.811	0.867	36.771	0.037	0.037	0.000	0.000	0.000
121	A	192	GLY	0	0.063	0.025	39.877	0.003	0.003	0.000	0.000	0.000
122	A	193	GLU	-1	-0.868	-0.905	39.427	-0.037	-0.037	0.000	0.000	0.000
123	A	194	ASN	0	0.002	-0.006	38.974	0.002	0.002	0.000	0.000	0.000
124	A	195	ASN	0	-0.003	-0.032	35.740	0.003	0.003	0.000	0.000	0.000
125	A	196	LYS	1	0.843	0.921	37.866	0.032	0.032	0.000	0.000	0.000
126	A	197	GLY	0	0.059	0.034	40.143	-0.001	-0.001	0.000	0.000	0.000
127	A	198	ALA	0	0.010	-0.006	35.073	-0.001	-0.001	0.000	0.000	0.000
128	A	199	GLY	0	-0.018	-0.006	36.969	-0.003	-0.003	0.000	0.000	0.000
129	A	200	LYS	1	0.835	0.889	39.151	0.039	0.039	0.000	0.000	0.000
130	A	201	LEU	0	-0.030	0.002	34.246	0.000	0.000	0.000	0.000	0.000
131	A	202	PHE	0	-0.087	-0.037	32.794	-0.005	-0.005	0.000	0.000	0.000
132	A	203	GLY	0	0.015	-0.003	37.536	0.001	0.001	0.000	0.000	0.000
133	A	204	LYS	1	0.842	0.910	39.886	0.040	0.040	0.000	0.000	0.000
134	A	205	ALA	0	0.017	0.007	39.644	0.000	0.000	0.000	0.000	0.000
135	A	206	GLY	0	0.025	0.029	41.690	0.002	0.002	0.000	0.000	0.000
136	A	207	ALA	0	0.038	0.007	44.104	0.001	0.001	0.000	0.000	0.000
137	A	208	ALA	0	-0.027	-0.015	47.435	0.001	0.001	0.000	0.000	0.000
138	A	209	ALA	0	-0.005	0.023	42.382	-0.001	-0.001	0.000	0.000	0.000
139	A	210	HIS	0	0.032	-0.005	43.540	0.003	0.003	0.000	0.000	0.000
140	A	211	GLY	0	-0.008	0.009	39.693	0.000	0.000	0.000	0.000	0.000
141	A	212	ASP	-1	-0.791	-0.898	39.687	-0.040	-0.040	0.000	0.000	0.000
142	A	213	SER	0	0.001	-0.030	37.260	-0.003	-0.003	0.000	0.000	0.000
143	A	214	GLU	-1	-0.850	-0.904	37.303	-0.041	-0.041	0.000	0.000	0.000
144	A	215	ALA	0	0.041	0.017	38.139	-0.001	-0.001	0.000	0.000	0.000
145	A	216	ALA	0	-0.010	-0.007	33.635	-0.004	-0.004	0.000	0.000	0.000
146	A	217	SER	0	-0.012	0.002	33.209	-0.004	-0.004	0.000	0.000	0.000
147	A	218	LYS	1	0.824	0.921	34.151	0.037	0.037	0.000	0.000	0.000
148	A	219	ALA	0	-0.012	-0.006	32.103	-0.002	-0.002	0.000	0.000	0.000
149	A	220	ALA	0	0.004	-0.007	29.670	-0.006	-0.006	0.000	0.000	0.000
150	A	221	GLY	0	0.021	0.018	30.019	-0.002	-0.002	0.000	0.000	0.000
151	A	222	ALA	0	0.016	0.016	31.677	-0.001	-0.001	0.000	0.000	0.000
152	A	223	VAL	0	-0.025	-0.010	25.996	-0.003	-0.003	0.000	0.000	0.000
153	A	224	SER	0	-0.102	-0.049	27.090	-0.004	-0.004	0.000	0.000	0.000
154	A	225	ALA	0	0.007	0.000	28.022	0.000	0.000	0.000	0.000	0.000
155	A	226	VAL	0	-0.006	0.014	27.893	0.003	0.003	0.000	0.000	0.000
156	A	227	SER	0	-0.002	-0.030	24.473	-0.006	-0.006	0.000	0.000	0.000
157	A	228	GLY	0	0.049	0.013	22.153	-0.002	-0.002	0.000	0.000	0.000
158	A	229	GLU	-1	-0.781	-0.876	21.895	-0.116	-0.116	0.000	0.000	0.000
159	A	230	GLN	0	0.029	0.031	24.844	0.001	0.001	0.000	0.000	0.000
160	A	231	ILE	0	0.011	0.004	24.723	0.002	0.002	0.000	0.000	0.000
161	A	232	LEU	0	0.000	-0.002	21.849	0.000	0.000	0.000	0.000	0.000
162	A	233	SER	0	-0.041	-0.015	26.261	0.004	0.004	0.000	0.000	0.000
163	A	234	ALA	0	-0.012	0.009	29.557	0.004	0.004	0.000	0.000	0.000
164	A	235	ILE	0	-0.006	-0.013	26.113	0.003	0.003	0.000	0.000	0.000
165	A	236	VAL	0	-0.003	-0.007	27.687	0.001	0.001	0.000	0.000	0.000
166	A	237	THR	0	-0.010	-0.019	30.328	0.006	0.006	0.000	0.000	0.000
167	A	238	ALA	0	-0.035	-0.024	32.745	0.005	0.005	0.000	0.000	0.000
168	A	239	ALA	0	-0.008	-0.007	31.324	0.003	0.003	0.000	0.000	0.000
169	A	240	ASP	-1	-0.847	-0.901	33.454	-0.076	-0.076	0.000	0.000	0.000
170	A	241	ALA	0	-0.048	-0.001	36.482	0.005	0.005	0.000	0.000	0.000
171	A	242	ALA	0	0.040	0.020	38.835	-0.002	-0.002	0.000	0.000	0.000
172	A	243	GLU	-1	-0.834	-0.923	41.376	-0.057	-0.057	0.000	0.000	0.000
173	A	244	GLN	0	-0.036	-0.009	35.293	-0.004	-0.004	0.000	0.000	0.000
174	A	245	ASP	-1	-0.812	-0.916	37.753	-0.071	-0.071	0.000	0.000	0.000
175	A	246	GLY	0	0.015	0.008	39.543	0.002	0.002	0.000	0.000	0.000
176	A	247	LYS	1	0.839	0.929	40.452	0.059	0.059	0.000	0.000	0.000
177	A	248	LYS	1	0.907	0.955	41.031	0.039	0.039	0.000	0.000	0.000
178	A	249	PRO	0	0.014	0.014	40.365	0.000	0.000	0.000	0.000	0.000
179	A	250	GLU	-1	-0.772	-0.892	42.135	-0.043	-0.043	0.000	0.000	0.000
180	A	251	GLU	-1	-0.944	-0.977	44.567	-0.040	-0.040	0.000	0.000	0.000
181	A	252	ALA	0	-0.050	-0.022	39.645	-0.001	-0.001	0.000	0.000	0.000
182	A	253	LYS	1	0.845	0.899	41.381	0.044	0.044	0.000	0.000	0.000
183	A	254	ASN	0	-0.012	-0.018	36.973	-0.005	-0.005	0.000	0.000	0.000
184	A	255	PRO	0	0.071	0.023	32.483	0.000	0.000	0.000	0.000	0.000
185	A	256	ILE	0	0.012	0.013	32.279	-0.004	-0.004	0.000	0.000	0.000
186	A	257	ALA	0	-0.020	-0.013	34.313	-0.001	-0.001	0.000	0.000	0.000
187	A	258	ALA	0	0.004	0.003	35.740	0.002	0.002	0.000	0.000	0.000
188	A	259	ALA	0	0.007	0.004	31.784	0.000	0.000	0.000	0.000	0.000
189	A	260	ILE	0	-0.063	-0.006	33.803	-0.002	-0.002	0.000	0.000	0.000
190	A	261	GLY	0	0.059	0.033	35.974	0.000	0.000	0.000	0.000	0.000
191	A	262	ASP	-1	-0.826	-0.938	38.774	-0.049	-0.049	0.000	0.000	0.000
192	A	263	LYS	1	0.920	0.952	42.109	0.049	0.049	0.000	0.000	0.000
193	A	264	ASP	-1	-0.833	-0.887	43.967	-0.039	-0.039	0.000	0.000	0.000
194	A	265	GLY	0	-0.032	0.004	42.514	0.001	0.001	0.000	0.000	0.000
195	A	266	GLY	0	0.022	-0.010	43.115	0.002	0.002	0.000	0.000	0.000
196	A	267	ALA	0	-0.007	0.000	43.397	-0.001	-0.001	0.000	0.000	0.000
197	A	268	GLU	-1	-0.842	-0.918	42.233	-0.039	-0.039	0.000	0.000	0.000
198	A	269	PHE	0	-0.044	-0.023	36.257	0.000	0.000	0.000	0.000	0.000
199	A	270	GLY	0	-0.001	0.004	41.876	0.002	0.002	0.000	0.000	0.000
200	A	271	GLN	0	-0.050	-0.032	43.442	0.003	0.003	0.000	0.000	0.000
201	A	272	ASP	-1	-0.797	-0.888	43.161	-0.038	-0.038	0.000	0.000	0.000
202	A	273	GLU	-1	-0.770	-0.872	40.968	-0.044	-0.044	0.000	0.000	0.000
203	A	274	MET	0	-0.024	0.007	37.384	-0.005	-0.005	0.000	0.000	0.000
204	A	275	LYS	1	0.816	0.895	39.298	0.039	0.039	0.000	0.000	0.000
205	A	276	LYS	1	0.781	0.887	36.518	0.056	0.056	0.000	0.000	0.000
206	A	277	ASP	-1	-0.758	-0.873	32.862	-0.056	-0.056	0.000	0.000	0.000
207	A	278	ASP	-1	-0.763	-0.866	31.156	-0.069	-0.069	0.000	0.000	0.000
208	A	279	GLN	0	-0.037	-0.035	31.355	-0.008	-0.008	0.000	0.000	0.000
209	A	280	ILE	0	0.015	0.016	32.954	-0.004	-0.004	0.000	0.000	0.000
210	A	281	ALA	0	0.000	0.003	28.200	-0.005	-0.005	0.000	0.000	0.000
211	A	282	ALA	0	0.009	0.004	28.444	-0.010	-0.010	0.000	0.000	0.000
212	A	283	ALA	0	0.007	0.003	29.416	-0.006	-0.006	0.000	0.000	0.000
213	A	284	ILE	0	-0.017	-0.004	27.603	-0.004	-0.004	0.000	0.000	0.000
214	A	285	ALA	0	0.020	0.010	25.064	-0.007	-0.007	0.000	0.000	0.000
215	A	286	LEU	0	-0.006	-0.005	26.041	-0.009	-0.009	0.000	0.000	0.000
216	A	287	ARG	1	0.765	0.881	28.196	0.078	0.078	0.000	0.000	0.000
217	A	288	GLY	0	0.038	0.016	26.037	0.001	0.001	0.000	0.000	0.000
218	A	289	MET	0	-0.056	-0.028	21.378	-0.007	-0.007	0.000	0.000	0.000
219	A	290	ALA	0	0.028	0.026	24.709	-0.005	-0.005	0.000	0.000	0.000
220	A	291	LYS	1	0.833	0.890	27.732	0.099	0.099	0.000	0.000	0.000
221	A	292	ASP	-1	-0.842	-0.919	29.262	-0.084	-0.084	0.000	0.000	0.000
222	A	293	GLY	0	-0.010	0.009	30.730	0.006	0.006	0.000	0.000	0.000
223	A	294	LYS	1	0.864	0.930	30.055	0.080	0.080	0.000	0.000	0.000
224	A	295	PHE	0	-0.015	-0.002	28.620	0.003	0.003	0.000	0.000	0.000
225	A	296	ALA	0	-0.013	0.002	33.815	0.000	0.000	0.000	0.000	0.000
226	A	297	VAL	0	-0.006	-0.016	36.490	0.001	0.001	0.000	0.000	0.000
227	A	298	LYS	1	0.845	0.921	39.211	0.038	0.038	0.000	0.000	0.000
228	A	299	ASP	-1	-0.806	-0.926	41.261	-0.040	-0.040	0.000	0.000	0.000
229	A	300	GLY	0	0.011	0.016	42.514	0.002	0.002	0.000	0.000	0.000
230	A	301	GLU	-1	-0.789	-0.896	39.693	-0.037	-0.037	0.000	0.000	0.000
231	A	302	LYS	1	0.877	0.926	33.739	0.065	0.065	0.000	0.000	0.000
232	A	303	GLU	-1	-0.904	-0.967	35.476	-0.046	-0.046	0.000	0.000	0.000
233	A	304	LYS	1	0.789	0.897	36.142	0.036	0.036	0.000	0.000	0.000
234	A	305	ALA	0	0.017	0.023	35.488	0.001	0.001	0.000	0.000	0.000
235	A	306	GLU	-1	-0.859	-0.916	30.573	-0.076	-0.076	0.000	0.000	0.000
236	A	307	GLY	0	0.018	0.004	29.225	-0.007	-0.007	0.000	0.000	0.000
237	A	308	ALA	0	0.009	0.014	28.655	-0.006	-0.006	0.000	0.000	0.000
238	A	309	ILE	0	0.031	0.013	29.575	-0.005	-0.005	0.000	0.000	0.000
239	A	310	LYS	1	0.822	0.896	23.869	0.112	0.112	0.000	0.000	0.000
240	A	311	GLY	0	0.035	0.020	24.963	-0.013	-0.013	0.000	0.000	0.000
241	A	312	ALA	0	-0.009	0.010	24.856	-0.011	-0.011	0.000	0.000	0.000
242	A	313	ALA	0	0.038	0.004	25.747	-0.009	-0.009	0.000	0.000	0.000
243	A	314	GLU	-1	-0.830	-0.912	21.089	-0.169	-0.169	0.000	0.000	0.000
244	A	315	SER	0	-0.021	-0.033	20.908	-0.024	-0.024	0.000	0.000	0.000
245	A	316	ALA	0	0.002	0.013	22.176	-0.005	-0.005	0.000	0.000	0.000
246	A	317	VAL	0	-0.015	-0.010	19.334	-0.007	-0.007	0.000	0.000	0.000
247	A	318	ARG	1	0.856	0.929	16.838	0.181	0.181	0.000	0.000	0.000
248	A	319	LYS	1	0.796	0.889	18.043	0.079	0.079	0.000	0.000	0.000
249	A	320	VAL	0	-0.011	-0.001	20.281	-0.004	-0.004	0.000	0.000	0.000
250	A	321	LEU	0	0.015	0.002	16.338	-0.002	-0.002	0.000	0.000	0.000
251	A	322	GLY	0	0.028	0.037	15.504	-0.041	-0.041	0.000	0.000	0.000
252	A	323	ALA	0	-0.009	-0.004	16.508	-0.004	-0.004	0.000	0.000	0.000
253	A	324	ILE	0	-0.007	0.001	17.687	0.010	0.010	0.000	0.000	0.000
254	A	325	THR	0	-0.021	-0.021	11.918	-0.031	-0.031	0.000	0.000	0.000
255	A	326	GLY	0	-0.014	0.007	14.753	-0.006	-0.006	0.000	0.000	0.000
256	A	327	LEU	0	0.029	0.023	16.374	0.010	0.010	0.000	0.000	0.000
257	A	328	ILE	0	-0.002	-0.006	15.493	0.012	0.012	0.000	0.000	0.000
258	A	329	GLY	0	0.013	0.010	14.481	0.002	0.002	0.000	0.000	0.000
259	A	330	ASP	-1	-0.897	-0.935	15.110	-0.095	-0.095	0.000	0.000	0.000
260	A	331	ALA	0	-0.001	0.011	18.352	0.018	0.018	0.000	0.000	0.000
261	A	332	VAL	0	-0.013	-0.013	15.730	0.012	0.012	0.000	0.000	0.000
262	A	333	SER	0	-0.050	-0.031	15.449	0.026	0.026	0.000	0.000	0.000
263	A	334	SER	0	-0.018	-0.028	17.245	0.022	0.022	0.000	0.000	0.000
264	A	335	GLY	0	0.038	0.016	20.903	0.013	0.013	0.000	0.000	0.000
265	A	336	LEU	0	-0.010	-0.032	15.714	0.009	0.009	0.000	0.000	0.000
266	A	337	ARG	1	0.788	0.863	19.663	0.031	0.031	0.000	0.000	0.000
267	A	338	LYS	1	0.882	0.972	21.289	0.054	0.054	0.000	0.000	0.000
268	A	339	VAL	0	-0.040	-0.035	21.874	0.005	0.005	0.000	0.000	0.000
269	A	340	GLY	0	-0.010	0.005	23.093	0.005	0.005	0.000	0.000	0.000
270	A	341	ASP	-1	-0.839	-0.874	23.939	-0.012	-0.012	0.000	0.000	0.000
271	A	342	SER	0	-0.043	-0.020	26.904	0.003	0.003	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:52:GLY)