FMO DATABASE

FMODB ID: ZY1LN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3013726.374047
FMO2-HF: Nuclear repulsion	2920525.595024
FMO2-HF: Total energy	-93200.779023
FMO2-MP2: Total energy	-93477.597409

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.
0.594	2.549	0.253	-0.869	-1.339	-0.001

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 : 0.034 / q_NPA : 0.002

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	54	LEU	0	0.066	0.026	3.674	-1.234	-0.069	0.002	-0.524	-0.643	0.000
4	A	55	VAL	0	-0.007	-0.007	3.037	-0.423	0.173	0.251	-0.254	-0.593	-0.001
5	A	56	ALA	0	-0.040	-0.030	4.049	0.551	0.745	0.000	-0.091	-0.103	0.000
6	A	57	GLU	-1	-0.874	-0.930	5.661	-0.077	-0.077	0.000	0.000	0.000	0.000
7	A	58	ALA	0	-0.046	-0.022	7.596	0.231	0.231	0.000	0.000	0.000	0.000
8	A	59	PHE	0	-0.062	-0.021	8.531	0.179	0.179	0.000	0.000	0.000	0.000
9	A	60	GLY	0	0.033	0.016	9.944	-0.089	-0.089	0.000	0.000	0.000	0.000
10	A	61	PHE	0	-0.028	-0.031	12.150	0.109	0.109	0.000	0.000	0.000	0.000
11	A	62	LYS	1	0.809	0.927	13.221	0.332	0.332	0.000	0.000	0.000	0.000
12	A	63	SER	0	0.039	0.016	14.565	0.014	0.014	0.000	0.000	0.000	0.000
13	A	64	ASP	-1	-0.902	-0.962	18.145	-0.125	-0.125	0.000	0.000	0.000	0.000
14	A	65	PRO	0	-0.041	0.001	16.998	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	66	LYS	1	0.950	0.951	18.575	0.164	0.164	0.000	0.000	0.000	0.000
16	A	67	LYS	1	0.771	0.881	19.566	0.111	0.111	0.000	0.000	0.000	0.000
17	A	68	SER	0	0.015	0.005	19.939	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	69	ASP	-1	-0.768	-0.864	15.582	-0.304	-0.304	0.000	0.000	0.000	0.000
19	A	70	VAL	0	0.015	0.003	15.786	-0.049	-0.049	0.000	0.000	0.000	0.000
20	A	71	LYS	1	0.921	0.970	17.748	0.179	0.179	0.000	0.000	0.000	0.000
21	A	72	THR	0	-0.005	0.006	12.758	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	73	TYR	0	-0.040	-0.024	12.583	-0.035	-0.035	0.000	0.000	0.000	0.000
23	A	74	PHE	0	0.038	0.010	13.898	-0.041	-0.041	0.000	0.000	0.000	0.000
24	A	75	THR	0	-0.014	-0.041	15.588	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	76	THR	0	-0.065	-0.047	9.287	-0.024	-0.024	0.000	0.000	0.000	0.000
26	A	77	VAL	0	-0.028	-0.010	12.181	-0.059	-0.059	0.000	0.000	0.000	0.000
27	A	78	ALA	0	0.009	-0.004	13.714	0.018	0.018	0.000	0.000	0.000	0.000
28	A	79	ALA	0	0.026	0.016	12.713	0.015	0.015	0.000	0.000	0.000	0.000
29	A	80	LYS	1	0.915	0.954	7.024	1.384	1.384	0.000	0.000	0.000	0.000
30	A	81	LEU	0	0.001	0.005	12.759	0.033	0.033	0.000	0.000	0.000	0.000
31	A	82	GLU	-1	-0.863	-0.945	16.198	-0.217	-0.217	0.000	0.000	0.000	0.000
32	A	83	LYS	1	0.874	0.940	12.368	0.340	0.340	0.000	0.000	0.000	0.000
33	A	84	THR	0	0.013	0.009	13.642	0.029	0.029	0.000	0.000	0.000	0.000
34	A	85	LYS	1	0.863	0.937	15.894	0.183	0.183	0.000	0.000	0.000	0.000
35	A	86	THR	0	-0.034	-0.015	18.563	0.029	0.029	0.000	0.000	0.000	0.000
36	A	87	ASP	-1	-0.867	-0.944	15.007	-0.226	-0.226	0.000	0.000	0.000	0.000
37	A	88	LEU	0	-0.021	0.009	18.583	0.021	0.021	0.000	0.000	0.000	0.000
38	A	89	ASN	0	-0.079	-0.052	20.754	0.006	0.006	0.000	0.000	0.000	0.000
39	A	90	SER	0	-0.051	-0.027	20.915	0.010	0.010	0.000	0.000	0.000	0.000
40	A	91	LEU	0	0.009	0.019	20.621	0.004	0.004	0.000	0.000	0.000	0.000
41	A	92	PRO	0	-0.020	-0.004	24.132	0.009	0.009	0.000	0.000	0.000	0.000
42	A	113	THR	0	0.027	0.011	33.303	0.001	0.001	0.000	0.000	0.000	0.000
43	A	114	ALA	0	0.074	0.020	33.128	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	115	VAL	0	0.027	0.023	28.664	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	116	GLU	-1	-0.946	-0.980	28.739	-0.062	-0.062	0.000	0.000	0.000	0.000
46	A	117	GLY	0	-0.014	-0.013	30.099	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	118	ALA	0	0.035	0.009	27.114	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	119	ILE	0	0.011	0.000	24.448	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	120	LYS	1	0.938	0.976	25.888	0.068	0.068	0.000	0.000	0.000	0.000
50	A	121	GLU	-1	-0.900	-0.944	27.067	-0.093	-0.093	0.000	0.000	0.000	0.000
51	A	122	VAL	0	0.025	0.021	21.530	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	123	SER	0	0.005	-0.001	23.166	-0.019	-0.019	0.000	0.000	0.000	0.000
53	A	124	GLU	-1	-0.955	-0.982	24.487	-0.108	-0.108	0.000	0.000	0.000	0.000
54	A	125	LEU	0	-0.052	-0.008	21.543	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	126	LEU	0	0.016	-0.003	18.375	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	127	ASP	-1	-0.877	-0.942	21.739	-0.162	-0.162	0.000	0.000	0.000	0.000
57	A	128	LYS	1	0.908	0.947	24.411	0.113	0.113	0.000	0.000	0.000	0.000
58	A	129	LEU	0	0.036	0.032	19.249	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	130	VAL	0	-0.010	0.006	19.289	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	131	LYS	1	0.901	0.936	21.276	0.154	0.154	0.000	0.000	0.000	0.000
61	A	132	ALA	0	0.056	0.055	23.336	0.004	0.004	0.000	0.000	0.000	0.000
62	A	133	VAL	0	0.006	-0.019	18.391	0.000	0.000	0.000	0.000	0.000	0.000
63	A	134	LYS	1	0.897	0.957	20.347	0.225	0.225	0.000	0.000	0.000	0.000
64	A	135	THR	0	-0.040	0.005	22.629	0.010	0.010	0.000	0.000	0.000	0.000
65	A	136	ALA	0	0.028	0.010	21.629	0.008	0.008	0.000	0.000	0.000	0.000
66	A	137	GLU	-1	-0.885	-0.906	19.473	-0.242	-0.242	0.000	0.000	0.000	0.000
67	A	138	GLY	0	-0.065	-0.036	21.646	0.007	0.007	0.000	0.000	0.000	0.000
68	A	139	ALA	0	-0.006	0.016	25.017	0.013	0.013	0.000	0.000	0.000	0.000
69	A	140	SER	0	-0.019	-0.006	21.705	0.004	0.004	0.000	0.000	0.000	0.000
70	A	141	SER	0	-0.029	-0.024	23.004	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	142	GLY	0	0.006	0.000	24.853	0.012	0.012	0.000	0.000	0.000	0.000
72	A	143	THR	0	-0.023	-0.023	23.922	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	144	ALA	0	0.026	0.018	24.348	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	145	ALA	0	0.050	0.018	23.542	-0.015	-0.015	0.000	0.000	0.000	0.000
75	A	146	ILE	0	0.028	0.008	19.412	0.007	0.007	0.000	0.000	0.000	0.000
76	A	147	GLY	0	0.016	0.000	23.818	0.007	0.007	0.000	0.000	0.000	0.000
77	A	148	GLU	-1	-0.974	-0.977	26.217	-0.084	-0.084	0.000	0.000	0.000	0.000
78	A	149	VAL	0	0.039	0.029	28.792	0.002	0.002	0.000	0.000	0.000	0.000
79	A	150	VAL	0	-0.064	-0.044	32.019	0.003	0.003	0.000	0.000	0.000	0.000
80	A	151	ALA	0	0.044	0.003	35.397	0.001	0.001	0.000	0.000	0.000	0.000
81	A	152	ASP	-1	-0.876	-0.929	38.725	-0.043	-0.043	0.000	0.000	0.000	0.000
82	A	153	ALA	0	-0.020	-0.027	40.201	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	154	ASP	-1	-0.906	-0.944	41.977	-0.045	-0.045	0.000	0.000	0.000	0.000
84	A	155	ALA	0	-0.074	-0.032	36.371	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	156	ALA	0	-0.029	-0.015	36.669	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	157	LYS	1	0.905	0.940	35.309	0.072	0.072	0.000	0.000	0.000	0.000
87	A	158	VAL	0	-0.025	0.010	36.673	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	159	ALA	0	-0.005	0.004	32.061	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	160	ASP	-1	-0.812	-0.918	31.558	-0.094	-0.094	0.000	0.000	0.000	0.000
90	A	161	LYS	1	0.968	0.953	32.387	0.067	0.067	0.000	0.000	0.000	0.000
91	A	162	ALA	0	-0.041	-0.012	33.027	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	163	SER	0	-0.027	-0.012	27.359	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	164	VAL	0	0.043	0.010	28.475	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	165	LYS	1	0.894	0.946	29.640	0.084	0.084	0.000	0.000	0.000	0.000
95	A	166	GLY	0	0.009	0.021	29.282	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	167	ILE	0	0.007	-0.005	23.996	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	168	ALA	0	-0.003	0.002	25.829	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	169	LYS	1	0.919	0.967	28.047	0.106	0.106	0.000	0.000	0.000	0.000
99	A	170	GLY	0	0.032	0.017	25.294	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	171	ILE	0	0.004	-0.003	22.940	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	172	LYS	1	0.897	0.960	24.854	0.102	0.102	0.000	0.000	0.000	0.000
102	A	173	GLU	-1	-0.846	-0.939	26.813	-0.134	-0.134	0.000	0.000	0.000	0.000
103	A	174	ILE	0	-0.046	-0.023	20.192	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	175	VAL	0	-0.025	-0.012	23.830	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	176	GLU	-1	-0.925	-0.966	25.290	-0.104	-0.104	0.000	0.000	0.000	0.000
106	A	177	ALA	0	-0.098	-0.036	24.528	0.006	0.006	0.000	0.000	0.000	0.000
107	A	178	ALA	0	-0.022	-0.026	22.200	0.001	0.001	0.000	0.000	0.000	0.000
108	A	179	GLY	0	0.022	0.023	24.270	0.005	0.005	0.000	0.000	0.000	0.000
109	A	180	GLY	0	0.042	0.007	27.132	0.006	0.006	0.000	0.000	0.000	0.000
110	A	181	SER	0	-0.104	-0.073	28.295	0.000	0.000	0.000	0.000	0.000	0.000
111	A	182	GLU	-1	-0.901	-0.945	24.440	-0.125	-0.125	0.000	0.000	0.000	0.000
112	A	183	LYS	1	0.994	1.007	21.184	0.145	0.145	0.000	0.000	0.000	0.000
113	A	184	LEU	0	-0.008	0.025	26.756	0.008	0.008	0.000	0.000	0.000	0.000
114	A	185	LYS	1	0.871	0.939	28.660	0.083	0.083	0.000	0.000	0.000	0.000
115	A	186	ALA	0	-0.004	-0.038	30.244	0.002	0.002	0.000	0.000	0.000	0.000
116	A	187	VAL	0	-0.038	0.000	32.609	0.001	0.001	0.000	0.000	0.000	0.000
117	A	188	ALA	0	0.057	0.020	33.679	0.002	0.002	0.000	0.000	0.000	0.000
118	A	189	ALA	0	-0.032	-0.008	35.621	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	190	ALA	0	0.069	0.040	35.731	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	191	LYS	1	0.883	0.937	36.696	0.048	0.048	0.000	0.000	0.000	0.000
121	A	192	GLY	0	0.082	0.033	39.334	0.001	0.001	0.000	0.000	0.000	0.000
122	A	193	GLU	-1	-0.905	-0.943	38.972	-0.044	-0.044	0.000	0.000	0.000	0.000
123	A	194	ASN	0	0.028	0.004	38.571	0.003	0.003	0.000	0.000	0.000	0.000
124	A	195	ASN	0	-0.008	-0.021	35.123	0.004	0.004	0.000	0.000	0.000	0.000
125	A	196	LYS	1	0.895	0.967	37.385	0.038	0.038	0.000	0.000	0.000	0.000
126	A	197	GLY	0	0.008	0.000	39.670	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	198	ALA	0	0.005	-0.003	34.494	0.000	0.000	0.000	0.000	0.000	0.000
128	A	199	GLY	0	-0.011	-0.002	36.233	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	200	LYS	1	0.972	0.987	38.357	0.042	0.042	0.000	0.000	0.000	0.000
130	A	201	LEU	0	-0.018	0.003	33.449	0.001	0.001	0.000	0.000	0.000	0.000
131	A	202	PHE	0	-0.075	-0.043	32.255	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	203	GLY	0	-0.026	0.004	37.032	0.001	0.001	0.000	0.000	0.000	0.000
133	A	204	LYS	1	0.918	0.968	39.277	0.042	0.042	0.000	0.000	0.000	0.000
134	A	205	ALA	0	0.001	-0.014	39.197	0.000	0.000	0.000	0.000	0.000	0.000
135	A	206	GLY	0	0.006	0.016	41.188	0.002	0.002	0.000	0.000	0.000	0.000
136	A	207	ALA	0	0.082	0.009	43.644	0.000	0.000	0.000	0.000	0.000	0.000
137	A	208	ALA	0	-0.056	0.001	47.050	0.000	0.000	0.000	0.000	0.000	0.000
138	A	209	ALA	0	-0.033	0.008	42.053	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	210	HIS	0	0.021	-0.019	42.980	0.002	0.002	0.000	0.000	0.000	0.000
140	A	211	GLY	0	-0.017	-0.001	39.118	0.000	0.000	0.000	0.000	0.000	0.000
141	A	212	ASP	-1	-0.852	-0.936	39.266	-0.041	-0.041	0.000	0.000	0.000	0.000
142	A	213	SER	0	-0.005	-0.024	37.041	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	214	GLU	-1	-0.908	-0.956	36.754	-0.041	-0.041	0.000	0.000	0.000	0.000
144	A	215	ALA	0	-0.006	-0.007	37.835	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	216	ALA	0	0.012	0.001	33.017	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	217	SER	0	-0.003	0.002	32.682	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	218	LYS	1	0.889	0.967	33.661	0.043	0.043	0.000	0.000	0.000	0.000
148	A	219	ALA	0	0.001	-0.006	31.362	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	220	ALA	0	0.027	0.000	29.175	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	221	GLY	0	0.018	0.016	29.520	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	222	ALA	0	0.004	0.015	31.485	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	223	VAL	0	-0.013	-0.008	25.482	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	224	SER	0	-0.133	-0.078	26.985	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	225	ALA	0	-0.002	-0.001	28.065	0.000	0.000	0.000	0.000	0.000	0.000
155	A	226	VAL	0	0.001	0.025	27.318	0.002	0.002	0.000	0.000	0.000	0.000
156	A	227	SER	0	0.021	0.007	24.352	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	228	GLY	0	0.056	0.015	21.859	0.000	0.000	0.000	0.000	0.000	0.000
158	A	229	GLU	-1	-0.838	-0.936	21.506	-0.168	-0.168	0.000	0.000	0.000	0.000
159	A	230	GLN	0	0.024	0.012	24.610	0.002	0.002	0.000	0.000	0.000	0.000
160	A	231	ILE	0	0.012	0.014	24.670	0.005	0.005	0.000	0.000	0.000	0.000
161	A	232	LEU	0	0.008	-0.001	22.054	0.001	0.001	0.000	0.000	0.000	0.000
162	A	233	SER	0	0.003	0.000	25.534	0.005	0.005	0.000	0.000	0.000	0.000
163	A	234	ALA	0	-0.007	0.000	28.824	0.006	0.006	0.000	0.000	0.000	0.000
164	A	235	ILE	0	-0.014	-0.013	25.548	0.005	0.005	0.000	0.000	0.000	0.000
165	A	236	VAL	0	-0.007	-0.002	27.370	0.003	0.003	0.000	0.000	0.000	0.000
166	A	237	THR	0	-0.001	0.001	29.835	0.007	0.007	0.000	0.000	0.000	0.000
167	A	238	ALA	0	-0.017	-0.009	32.225	0.005	0.005	0.000	0.000	0.000	0.000
168	A	239	ALA	0	-0.025	-0.020	30.941	0.004	0.004	0.000	0.000	0.000	0.000
169	A	240	ASP	-1	-0.904	-0.963	33.046	-0.092	-0.092	0.000	0.000	0.000	0.000
170	A	241	ALA	0	-0.071	-0.013	36.012	0.005	0.005	0.000	0.000	0.000	0.000
171	A	242	ALA	0	0.047	0.015	38.488	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	243	GLU	-1	-0.907	-0.963	41.230	-0.063	-0.063	0.000	0.000	0.000	0.000
173	A	244	GLN	0	-0.053	-0.034	35.076	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	245	ASP	-1	-0.878	-0.945	37.488	-0.071	-0.071	0.000	0.000	0.000	0.000
175	A	246	GLY	0	-0.016	-0.006	38.698	0.000	0.000	0.000	0.000	0.000	0.000
176	A	247	LYS	1	0.881	0.945	39.535	0.067	0.067	0.000	0.000	0.000	0.000
177	A	248	LYS	1	0.944	0.999	40.452	0.042	0.042	0.000	0.000	0.000	0.000
178	A	249	PRO	0	-0.009	0.005	39.660	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	250	GLU	-1	-0.752	-0.898	41.298	-0.048	-0.048	0.000	0.000	0.000	0.000
180	A	251	GLU	-1	-0.936	-0.967	43.945	-0.045	-0.045	0.000	0.000	0.000	0.000
181	A	252	ALA	0	-0.036	-0.003	39.109	0.000	0.000	0.000	0.000	0.000	0.000
182	A	253	LYS	1	0.927	0.949	40.913	0.051	0.051	0.000	0.000	0.000	0.000
183	A	254	ASN	0	0.020	-0.006	36.423	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	255	PRO	0	0.081	0.024	31.909	0.001	0.001	0.000	0.000	0.000	0.000
185	A	256	ILE	0	-0.001	0.018	31.980	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	257	ALA	0	-0.032	-0.024	33.949	0.000	0.000	0.000	0.000	0.000	0.000
187	A	258	ALA	0	-0.008	-0.008	35.509	0.003	0.003	0.000	0.000	0.000	0.000
188	A	259	ALA	0	-0.012	-0.001	31.441	0.001	0.001	0.000	0.000	0.000	0.000
189	A	260	ILE	0	-0.053	-0.012	33.470	0.000	0.000	0.000	0.000	0.000	0.000
190	A	261	GLY	0	0.016	0.017	35.271	0.001	0.001	0.000	0.000	0.000	0.000
191	A	262	ASP	-1	-0.826	-0.913	38.229	-0.052	-0.052	0.000	0.000	0.000	0.000
192	A	263	LYS	1	0.960	0.965	41.676	0.050	0.050	0.000	0.000	0.000	0.000
193	A	264	ASP	-1	-0.935	-0.963	43.549	-0.043	-0.043	0.000	0.000	0.000	0.000
194	A	265	GLY	0	-0.098	-0.038	42.221	0.002	0.002	0.000	0.000	0.000	0.000
195	A	266	GLY	0	0.047	-0.012	42.918	0.001	0.001	0.000	0.000	0.000	0.000
196	A	267	ALA	0	-0.052	-0.029	42.652	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	268	GLU	-1	-0.900	-0.962	41.538	-0.045	-0.045	0.000	0.000	0.000	0.000
198	A	269	PHE	0	-0.015	-0.001	35.626	0.000	0.000	0.000	0.000	0.000	0.000
199	A	270	GLY	0	-0.004	-0.017	41.359	0.002	0.002	0.000	0.000	0.000	0.000
200	A	271	GLN	0	-0.040	-0.024	42.689	0.003	0.003	0.000	0.000	0.000	0.000
201	A	272	ASP	-1	-0.916	-0.961	42.698	-0.045	-0.045	0.000	0.000	0.000	0.000
202	A	273	GLU	-1	-0.845	-0.928	40.256	-0.054	-0.054	0.000	0.000	0.000	0.000
203	A	274	MET	0	-0.009	0.039	36.638	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	275	LYS	1	0.917	0.977	38.846	0.046	0.046	0.000	0.000	0.000	0.000
205	A	276	LYS	1	0.760	0.863	36.525	0.066	0.066	0.000	0.000	0.000	0.000
206	A	277	ASP	-1	-0.744	-0.886	32.637	-0.068	-0.068	0.000	0.000	0.000	0.000
207	A	278	ASP	-1	-0.874	-0.933	30.742	-0.087	-0.087	0.000	0.000	0.000	0.000
208	A	279	GLN	0	-0.025	-0.025	30.914	-0.008	-0.008	0.000	0.000	0.000	0.000
209	A	280	ILE	0	0.002	0.011	32.624	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	281	ALA	0	0.007	0.004	27.975	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	282	ALA	0	0.025	0.015	27.989	-0.011	-0.011	0.000	0.000	0.000	0.000
212	A	283	ALA	0	-0.013	-0.005	29.023	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	284	ILE	0	-0.032	-0.013	27.260	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	285	ALA	0	0.023	0.005	24.271	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	286	LEU	0	-0.001	-0.002	25.324	-0.010	-0.010	0.000	0.000	0.000	0.000
216	A	287	ARG	1	0.826	0.934	27.512	0.082	0.082	0.000	0.000	0.000	0.000
217	A	288	GLY	0	0.041	0.008	25.635	0.001	0.001	0.000	0.000	0.000	0.000
218	A	289	MET	0	-0.039	-0.003	20.570	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	290	ALA	0	0.034	0.029	24.139	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	291	LYS	1	0.963	0.979	27.168	0.106	0.106	0.000	0.000	0.000	0.000
221	A	292	ASP	-1	-0.952	-0.980	28.684	-0.087	-0.087	0.000	0.000	0.000	0.000
222	A	293	GLY	0	-0.021	0.004	29.826	0.007	0.007	0.000	0.000	0.000	0.000
223	A	294	LYS	1	0.926	0.966	29.528	0.076	0.076	0.000	0.000	0.000	0.000
224	A	295	PHE	0	-0.023	-0.010	28.078	0.003	0.003	0.000	0.000	0.000	0.000
225	A	296	ALA	0	0.009	0.014	33.219	0.001	0.001	0.000	0.000	0.000	0.000
226	A	297	VAL	0	-0.030	-0.009	35.840	0.000	0.000	0.000	0.000	0.000	0.000
227	A	298	LYS	1	0.947	0.972	38.600	0.037	0.037	0.000	0.000	0.000	0.000
228	A	299	ASP	-1	-0.845	-0.938	40.905	-0.038	-0.038	0.000	0.000	0.000	0.000
229	A	300	GLY	0	-0.028	-0.008	41.787	0.002	0.002	0.000	0.000	0.000	0.000
230	A	301	GLU	-1	-0.799	-0.917	39.209	-0.038	-0.038	0.000	0.000	0.000	0.000
231	A	302	LYS	1	0.912	0.979	33.810	0.058	0.058	0.000	0.000	0.000	0.000
232	A	303	GLU	-1	-0.871	-0.940	34.758	-0.042	-0.042	0.000	0.000	0.000	0.000
233	A	304	LYS	1	0.866	0.949	35.052	0.032	0.032	0.000	0.000	0.000	0.000
234	A	305	ALA	0	0.005	-0.005	34.796	0.000	0.000	0.000	0.000	0.000	0.000
235	A	306	GLU	-1	-0.953	-0.975	30.049	-0.070	-0.070	0.000	0.000	0.000	0.000
236	A	307	GLY	0	0.012	-0.006	28.621	-0.007	-0.007	0.000	0.000	0.000	0.000
237	A	308	ALA	0	0.005	0.009	28.196	-0.007	-0.007	0.000	0.000	0.000	0.000
238	A	309	ILE	0	0.019	0.006	29.217	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	310	LYS	1	0.809	0.891	22.869	0.108	0.108	0.000	0.000	0.000	0.000
240	A	311	GLY	0	0.025	0.011	24.441	-0.014	-0.014	0.000	0.000	0.000	0.000
241	A	312	ALA	0	-0.018	0.003	24.369	-0.013	-0.013	0.000	0.000	0.000	0.000
242	A	313	ALA	0	0.055	0.028	25.327	-0.011	-0.011	0.000	0.000	0.000	0.000
243	A	314	GLU	-1	-0.833	-0.915	20.710	-0.166	-0.166	0.000	0.000	0.000	0.000
244	A	315	SER	0	-0.022	-0.018	20.602	-0.027	-0.027	0.000	0.000	0.000	0.000
245	A	316	ALA	0	-0.009	-0.001	21.630	-0.012	-0.012	0.000	0.000	0.000	0.000
246	A	317	VAL	0	-0.002	-0.023	18.930	-0.010	-0.010	0.000	0.000	0.000	0.000
247	A	318	ARG	1	0.915	0.963	16.315	0.200	0.200	0.000	0.000	0.000	0.000
248	A	319	LYS	1	0.797	0.896	17.570	0.100	0.100	0.000	0.000	0.000	0.000
249	A	320	VAL	0	0.001	0.025	19.946	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	321	LEU	0	0.009	-0.009	16.001	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	322	GLY	0	0.022	0.026	15.053	-0.047	-0.047	0.000	0.000	0.000	0.000
252	A	323	ALA	0	0.020	0.006	16.109	-0.011	-0.011	0.000	0.000	0.000	0.000
253	A	324	ILE	0	-0.012	0.005	17.505	0.007	0.007	0.000	0.000	0.000	0.000
254	A	325	THR	0	-0.009	0.001	11.968	-0.039	-0.039	0.000	0.000	0.000	0.000
255	A	326	GLY	0	-0.024	-0.002	15.027	-0.013	-0.013	0.000	0.000	0.000	0.000
256	A	327	LEU	0	0.033	0.030	16.462	0.015	0.015	0.000	0.000	0.000	0.000
257	A	328	ILE	0	-0.015	-0.016	15.772	0.013	0.013	0.000	0.000	0.000	0.000
258	A	329	GLY	0	-0.022	-0.016	14.602	0.004	0.004	0.000	0.000	0.000	0.000
259	A	330	ASP	-1	-0.923	-0.963	15.216	-0.178	-0.178	0.000	0.000	0.000	0.000
260	A	331	ALA	0	0.003	0.001	18.290	0.022	0.022	0.000	0.000	0.000	0.000
261	A	332	VAL	0	-0.006	-0.008	15.711	0.018	0.018	0.000	0.000	0.000	0.000
262	A	333	SER	0	0.009	0.019	16.173	0.027	0.027	0.000	0.000	0.000	0.000
263	A	334	SER	0	-0.018	-0.012	17.752	0.028	0.028	0.000	0.000	0.000	0.000
264	A	335	GLY	0	0.063	0.029	20.886	0.016	0.016	0.000	0.000	0.000	0.000
265	A	336	LEU	0	-0.011	-0.034	16.164	0.013	0.013	0.000	0.000	0.000	0.000
266	A	337	ARG	1	0.831	0.904	20.303	0.073	0.073	0.000	0.000	0.000	0.000
267	A	338	LYS	1	0.905	0.977	21.812	0.083	0.083	0.000	0.000	0.000	0.000
268	A	339	VAL	0	0.000	-0.011	22.497	0.009	0.009	0.000	0.000	0.000	0.000
269	A	340	GLY	0	-0.020	0.022	23.200	0.008	0.008	0.000	0.000	0.000	0.000
270	A	341	ASP	-1	-0.921	-0.924	23.994	-0.044	-0.044	0.000	0.000	0.000	0.000
271	A	342	SER	0	-0.060	-0.064	27.249	0.007	0.007	0.000	0.000	0.000	0.000

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