FMO DATABASE

FMODB ID: R5VM8

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3016160.246575
FMO2-HF: Nuclear repulsion	2922957.604561
FMO2-HF: Total energy	-93202.642014
FMO2-MP2: Total energy	-93479.431051

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.
0.591	2.617	0.257	-0.893	-1.387	-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	0.063	0.025	3.662	-1.206	-0.038	0.002	-0.525	-0.644	0.000
4	A	55	VAL	0	-0.010	-0.011	3.008	-0.462	0.201	0.255	-0.277	-0.640	-0.001
5	A	56	ALA	0	-0.040	-0.028	4.051	0.546	0.741	0.000	-0.091	-0.103	0.000
6	A	57	GLU	-1	-0.871	-0.925	5.660	-0.069	-0.069	0.000	0.000	0.000	0.000
7	A	58	ALA	0	-0.051	-0.026	7.595	0.233	0.233	0.000	0.000	0.000	0.000
8	A	59	PHE	0	-0.067	-0.025	8.458	0.177	0.177	0.000	0.000	0.000	0.000
9	A	60	GLY	0	0.031	0.017	9.943	-0.091	-0.091	0.000	0.000	0.000	0.000
10	A	61	PHE	0	-0.021	-0.027	12.122	0.114	0.114	0.000	0.000	0.000	0.000
11	A	62	LYS	1	0.790	0.914	13.257	0.344	0.344	0.000	0.000	0.000	0.000
12	A	63	SER	0	0.010	-0.006	14.565	0.015	0.015	0.000	0.000	0.000	0.000
13	A	64	ASP	-1	-0.854	-0.923	18.145	-0.124	-0.124	0.000	0.000	0.000	0.000
14	A	65	PRO	0	-0.010	0.018	16.955	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	66	LYS	1	0.904	0.934	18.567	0.173	0.173	0.000	0.000	0.000	0.000
16	A	67	LYS	1	0.791	0.889	19.565	0.110	0.110	0.000	0.000	0.000	0.000
17	A	68	SER	0	0.030	0.011	20.107	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	69	ASP	-1	-0.777	-0.868	15.296	-0.313	-0.313	0.000	0.000	0.000	0.000
19	A	70	VAL	0	0.021	0.006	15.786	-0.049	-0.049	0.000	0.000	0.000	0.000
20	A	71	LYS	1	0.896	0.952	17.748	0.180	0.180	0.000	0.000	0.000	0.000
21	A	72	THR	0	-0.006	-0.001	12.833	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	73	TYR	0	-0.030	-0.012	12.606	-0.036	-0.036	0.000	0.000	0.000	0.000
23	A	74	PHE	0	0.043	0.011	13.898	-0.042	-0.042	0.000	0.000	0.000	0.000
24	A	75	THR	0	-0.015	-0.025	15.564	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	76	THR	0	-0.059	-0.044	9.325	-0.027	-0.027	0.000	0.000	0.000	0.000
26	A	77	VAL	0	-0.030	-0.014	12.181	-0.059	-0.059	0.000	0.000	0.000	0.000
27	A	78	ALA	0	0.008	0.000	13.714	0.017	0.017	0.000	0.000	0.000	0.000
28	A	79	ALA	0	0.030	0.016	12.785	0.016	0.016	0.000	0.000	0.000	0.000
29	A	80	LYS	1	0.935	0.965	6.913	1.392	1.392	0.000	0.000	0.000	0.000
30	A	81	LEU	0	0.001	0.017	12.759	0.034	0.034	0.000	0.000	0.000	0.000
31	A	82	GLU	-1	-0.812	-0.911	16.207	-0.218	-0.218	0.000	0.000	0.000	0.000
32	A	83	LYS	1	0.819	0.898	12.606	0.320	0.320	0.000	0.000	0.000	0.000
33	A	84	THR	0	-0.003	-0.009	14.006	0.023	0.023	0.000	0.000	0.000	0.000
34	A	85	LYS	1	0.864	0.942	15.903	0.184	0.184	0.000	0.000	0.000	0.000
35	A	86	THR	0	-0.033	-0.019	18.605	0.030	0.030	0.000	0.000	0.000	0.000
36	A	87	ASP	-1	-0.818	-0.888	14.892	-0.235	-0.235	0.000	0.000	0.000	0.000
37	A	88	LEU	0	-0.006	0.011	18.594	0.021	0.021	0.000	0.000	0.000	0.000
38	A	89	ASN	0	-0.065	-0.037	20.763	0.010	0.010	0.000	0.000	0.000	0.000
39	A	90	SER	0	-0.043	-0.039	21.166	0.009	0.009	0.000	0.000	0.000	0.000
40	A	91	LEU	0	0.002	0.017	20.422	0.004	0.004	0.000	0.000	0.000	0.000
41	A	92	PRO	0	-0.014	0.000	24.141	0.008	0.008	0.000	0.000	0.000	0.000
42	A	113	THR	0	0.036	0.009	33.248	0.001	0.001	0.000	0.000	0.000	0.000
43	A	114	ALA	0	0.057	0.020	33.133	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	115	VAL	0	0.032	0.019	28.598	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	116	GLU	-1	-0.938	-0.975	28.743	-0.063	-0.063	0.000	0.000	0.000	0.000
46	A	117	GLY	0	-0.010	-0.008	30.105	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	118	ALA	0	0.004	-0.001	27.161	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	119	ILE	0	0.000	0.000	24.110	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	120	LYS	1	0.867	0.922	25.894	0.076	0.076	0.000	0.000	0.000	0.000
50	A	121	GLU	-1	-0.869	-0.945	27.085	-0.093	-0.093	0.000	0.000	0.000	0.000
51	A	122	VAL	0	0.030	0.023	21.496	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	123	SER	0	0.003	0.004	23.171	-0.019	-0.019	0.000	0.000	0.000	0.000
53	A	124	GLU	-1	-0.880	-0.933	24.494	-0.106	-0.106	0.000	0.000	0.000	0.000
54	A	125	LEU	0	-0.053	-0.008	21.353	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	126	LEU	0	0.041	0.002	18.219	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	127	ASP	-1	-0.845	-0.925	21.745	-0.163	-0.163	0.000	0.000	0.000	0.000
57	A	128	LYS	1	0.917	0.959	24.419	0.117	0.117	0.000	0.000	0.000	0.000
58	A	129	LEU	0	0.041	0.036	19.356	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	130	VAL	0	-0.016	0.002	19.241	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	131	LYS	1	0.835	0.895	21.276	0.156	0.156	0.000	0.000	0.000	0.000
61	A	132	ALA	0	0.049	0.050	23.376	0.004	0.004	0.000	0.000	0.000	0.000
62	A	133	VAL	0	0.002	-0.019	18.215	0.000	0.000	0.000	0.000	0.000	0.000
63	A	134	LYS	1	0.865	0.932	19.756	0.237	0.237	0.000	0.000	0.000	0.000
64	A	135	THR	0	-0.063	-0.010	22.629	0.011	0.011	0.000	0.000	0.000	0.000
65	A	136	ALA	0	0.026	0.008	21.696	0.008	0.008	0.000	0.000	0.000	0.000
66	A	137	GLU	-1	-0.878	-0.917	19.543	-0.243	-0.243	0.000	0.000	0.000	0.000
67	A	138	GLY	0	-0.067	-0.031	21.645	0.007	0.007	0.000	0.000	0.000	0.000
68	A	139	ALA	0	0.001	0.018	25.017	0.013	0.013	0.000	0.000	0.000	0.000
69	A	140	SER	0	-0.023	-0.002	21.690	0.004	0.004	0.000	0.000	0.000	0.000
70	A	141	SER	0	-0.028	-0.024	23.004	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	142	GLY	0	0.014	0.006	24.864	0.011	0.011	0.000	0.000	0.000	0.000
72	A	143	THR	0	-0.015	-0.019	23.921	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	144	ALA	0	0.011	0.016	24.348	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	145	ALA	0	0.044	0.013	23.541	-0.015	-0.015	0.000	0.000	0.000	0.000
75	A	146	ILE	0	0.018	0.009	19.411	0.007	0.007	0.000	0.000	0.000	0.000
76	A	147	GLY	0	0.012	-0.001	23.818	0.007	0.007	0.000	0.000	0.000	0.000
77	A	148	GLU	-1	-0.886	-0.922	26.217	-0.085	-0.085	0.000	0.000	0.000	0.000
78	A	149	VAL	0	0.016	0.010	28.792	0.001	0.001	0.000	0.000	0.000	0.000
79	A	150	VAL	0	-0.043	-0.018	32.018	0.003	0.003	0.000	0.000	0.000	0.000
80	A	151	ALA	0	0.054	0.010	35.397	0.001	0.001	0.000	0.000	0.000	0.000
81	A	152	ASP	-1	-0.893	-0.944	38.724	-0.045	-0.045	0.000	0.000	0.000	0.000
82	A	153	ALA	0	-0.011	-0.019	40.200	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	154	ASP	-1	-0.925	-0.955	41.977	-0.045	-0.045	0.000	0.000	0.000	0.000
84	A	155	ALA	0	-0.056	-0.026	36.424	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	156	ALA	0	-0.032	-0.010	36.668	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	157	LYS	1	0.864	0.919	34.484	0.077	0.077	0.000	0.000	0.000	0.000
87	A	158	VAL	0	-0.055	-0.010	36.672	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	159	ALA	0	0.005	0.009	31.928	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	160	ASP	-1	-0.795	-0.893	31.545	-0.095	-0.095	0.000	0.000	0.000	0.000
90	A	161	LYS	1	0.903	0.909	32.386	0.065	0.065	0.000	0.000	0.000	0.000
91	A	162	ALA	0	-0.042	-0.009	33.075	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	163	SER	0	-0.028	-0.011	27.377	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	164	VAL	0	0.043	0.012	28.475	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	165	LYS	1	0.900	0.947	29.639	0.085	0.085	0.000	0.000	0.000	0.000
95	A	166	GLY	0	0.012	0.022	29.282	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	167	ILE	0	0.010	-0.007	24.119	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	168	ALA	0	-0.004	0.000	25.829	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	169	LYS	1	0.937	0.977	28.046	0.111	0.111	0.000	0.000	0.000	0.000
99	A	170	GLY	0	0.030	0.015	25.298	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	171	ILE	0	0.002	-0.008	22.792	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	172	LYS	1	0.763	0.860	24.853	0.100	0.100	0.000	0.000	0.000	0.000
102	A	173	GLU	-1	-0.840	-0.926	26.672	-0.136	-0.136	0.000	0.000	0.000	0.000
103	A	174	ILE	0	-0.054	-0.029	20.454	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	175	VAL	0	-0.015	-0.017	23.830	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	176	GLU	-1	-0.853	-0.911	25.289	-0.106	-0.106	0.000	0.000	0.000	0.000
106	A	177	ALA	0	-0.093	-0.035	24.578	0.005	0.005	0.000	0.000	0.000	0.000
107	A	178	ALA	0	-0.027	-0.023	22.239	0.001	0.001	0.000	0.000	0.000	0.000
108	A	179	GLY	0	0.015	0.015	24.269	0.005	0.005	0.000	0.000	0.000	0.000
109	A	180	GLY	0	0.041	0.017	27.127	0.006	0.006	0.000	0.000	0.000	0.000
110	A	181	SER	0	-0.103	-0.056	28.289	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	182	GLU	-1	-0.897	-0.946	24.890	-0.128	-0.128	0.000	0.000	0.000	0.000
112	A	183	LYS	1	0.948	0.962	20.820	0.158	0.158	0.000	0.000	0.000	0.000
113	A	184	LEU	0	0.004	0.032	26.749	0.008	0.008	0.000	0.000	0.000	0.000
114	A	185	LYS	1	0.874	0.926	28.649	0.085	0.085	0.000	0.000	0.000	0.000
115	A	186	ALA	0	-0.004	-0.040	30.235	0.002	0.002	0.000	0.000	0.000	0.000
116	A	187	VAL	0	-0.045	-0.002	32.598	0.001	0.001	0.000	0.000	0.000	0.000
117	A	188	ALA	0	0.057	0.024	33.626	0.002	0.002	0.000	0.000	0.000	0.000
118	A	189	ALA	0	-0.034	-0.012	35.609	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	190	ALA	0	0.060	0.035	35.697	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	191	LYS	1	0.809	0.891	36.696	0.048	0.048	0.000	0.000	0.000	0.000
121	A	192	GLY	0	0.069	0.028	39.334	0.001	0.001	0.000	0.000	0.000	0.000
122	A	193	GLU	-1	-0.863	-0.916	38.972	-0.046	-0.046	0.000	0.000	0.000	0.000
123	A	194	ASN	0	0.007	-0.004	38.465	0.003	0.003	0.000	0.000	0.000	0.000
124	A	195	ASN	0	-0.014	-0.031	35.226	0.004	0.004	0.000	0.000	0.000	0.000
125	A	196	LYS	1	0.863	0.934	37.384	0.039	0.039	0.000	0.000	0.000	0.000
126	A	197	GLY	0	0.037	0.016	39.670	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	198	ALA	0	-0.017	-0.016	34.499	0.000	0.000	0.000	0.000	0.000	0.000
128	A	199	GLY	0	-0.012	-0.006	36.232	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	200	LYS	1	0.854	0.913	38.356	0.043	0.043	0.000	0.000	0.000	0.000
130	A	201	LEU	0	-0.032	-0.008	33.574	0.001	0.001	0.000	0.000	0.000	0.000
131	A	202	PHE	0	-0.076	-0.040	32.178	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	203	GLY	0	-0.026	0.005	37.031	0.001	0.001	0.000	0.000	0.000	0.000
133	A	204	LYS	1	0.876	0.945	39.277	0.042	0.042	0.000	0.000	0.000	0.000
134	A	205	ALA	0	0.012	-0.002	39.142	0.000	0.000	0.000	0.000	0.000	0.000
135	A	206	GLY	0	0.020	0.023	41.187	0.002	0.002	0.000	0.000	0.000	0.000
136	A	207	ALA	0	0.078	0.003	43.643	0.000	0.000	0.000	0.000	0.000	0.000
137	A	208	ALA	0	-0.042	-0.003	47.050	0.000	0.000	0.000	0.000	0.000	0.000
138	A	209	ALA	0	-0.035	0.008	42.079	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	210	HIS	0	0.050	-0.002	42.896	0.002	0.002	0.000	0.000	0.000	0.000
140	A	211	GLY	0	-0.008	0.006	39.119	0.000	0.000	0.000	0.000	0.000	0.000
141	A	212	ASP	-1	-0.793	-0.893	39.226	-0.042	-0.042	0.000	0.000	0.000	0.000
142	A	213	SER	0	0.003	-0.021	37.026	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	214	GLU	-1	-0.853	-0.922	36.753	-0.045	-0.045	0.000	0.000	0.000	0.000
144	A	215	ALA	0	0.035	0.016	37.834	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	216	ALA	0	-0.002	-0.009	33.075	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	217	SER	0	-0.006	0.002	32.681	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	218	LYS	1	0.865	0.951	33.661	0.043	0.043	0.000	0.000	0.000	0.000
148	A	219	ALA	0	-0.003	-0.004	31.565	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	220	ALA	0	0.023	-0.002	29.169	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	221	GLY	0	0.014	0.014	29.520	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	222	ALA	0	0.019	0.015	31.485	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	223	VAL	0	-0.016	-0.011	25.569	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	224	SER	0	-0.131	-0.064	26.984	-0.006	-0.006	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	-0.005	0.018	27.514	0.002	0.002	0.000	0.000	0.000	0.000
156	A	227	SER	0	-0.007	-0.028	24.396	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	228	GLY	0	0.051	0.011	21.858	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	229	GLU	-1	-0.773	-0.860	21.832	-0.165	-0.165	0.000	0.000	0.000	0.000
159	A	230	GLN	0	0.032	0.023	24.609	0.001	0.001	0.000	0.000	0.000	0.000
160	A	231	ILE	0	0.024	0.016	24.508	0.005	0.005	0.000	0.000	0.000	0.000
161	A	232	LEU	0	0.007	-0.004	21.817	0.001	0.001	0.000	0.000	0.000	0.000
162	A	233	SER	0	-0.013	-0.004	25.533	0.005	0.005	0.000	0.000	0.000	0.000
163	A	234	ALA	0	-0.010	0.002	28.823	0.006	0.006	0.000	0.000	0.000	0.000
164	A	235	ILE	0	-0.013	-0.013	25.772	0.005	0.005	0.000	0.000	0.000	0.000
165	A	236	VAL	0	-0.002	-0.002	27.290	0.003	0.003	0.000	0.000	0.000	0.000
166	A	237	THR	0	-0.026	-0.018	29.834	0.007	0.007	0.000	0.000	0.000	0.000
167	A	238	ALA	0	-0.009	-0.005	32.217	0.005	0.005	0.000	0.000	0.000	0.000
168	A	239	ALA	0	-0.019	-0.014	30.889	0.005	0.005	0.000	0.000	0.000	0.000
169	A	240	ASP	-1	-0.842	-0.909	33.046	-0.093	-0.093	0.000	0.000	0.000	0.000
170	A	241	ALA	0	-0.064	-0.006	36.012	0.006	0.006	0.000	0.000	0.000	0.000
171	A	242	ALA	0	0.047	0.026	38.488	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	243	GLU	-1	-0.857	-0.941	41.229	-0.066	-0.066	0.000	0.000	0.000	0.000
173	A	244	GLN	0	-0.059	-0.051	35.088	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	245	ASP	-1	-0.802	-0.894	37.487	-0.073	-0.073	0.000	0.000	0.000	0.000
175	A	246	GLY	0	-0.014	0.004	38.698	0.000	0.000	0.000	0.000	0.000	0.000
176	A	247	LYS	1	0.850	0.928	39.535	0.068	0.068	0.000	0.000	0.000	0.000
177	A	248	LYS	1	0.873	0.945	40.452	0.043	0.043	0.000	0.000	0.000	0.000
178	A	249	PRO	0	0.006	0.006	39.633	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	250	GLU	-1	-0.760	-0.888	41.297	-0.049	-0.049	0.000	0.000	0.000	0.000
180	A	251	GLU	-1	-0.946	-0.973	43.944	-0.046	-0.046	0.000	0.000	0.000	0.000
181	A	252	ALA	0	-0.048	-0.012	39.120	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	253	LYS	1	0.874	0.915	40.907	0.052	0.052	0.000	0.000	0.000	0.000
183	A	254	ASN	0	-0.016	-0.030	36.525	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	255	PRO	0	0.074	0.025	31.905	0.001	0.001	0.000	0.000	0.000	0.000
185	A	256	ILE	0	0.001	0.014	31.903	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	257	ALA	0	-0.028	-0.019	33.948	0.000	0.000	0.000	0.000	0.000	0.000
187	A	258	ALA	0	0.002	-0.004	35.413	0.003	0.003	0.000	0.000	0.000	0.000
188	A	259	ALA	0	-0.009	0.001	31.439	0.001	0.001	0.000	0.000	0.000	0.000
189	A	260	ILE	0	-0.043	-0.011	33.470	0.000	0.000	0.000	0.000	0.000	0.000
190	A	261	GLY	0	0.024	0.020	35.270	0.001	0.001	0.000	0.000	0.000	0.000
191	A	262	ASP	-1	-0.797	-0.917	38.229	-0.052	-0.052	0.000	0.000	0.000	0.000
192	A	263	LYS	1	0.929	0.956	41.676	0.051	0.051	0.000	0.000	0.000	0.000
193	A	264	ASP	-1	-0.877	-0.925	43.549	-0.041	-0.041	0.000	0.000	0.000	0.000
194	A	265	GLY	0	-0.044	-0.007	42.220	0.002	0.002	0.000	0.000	0.000	0.000
195	A	266	GLY	0	0.039	-0.004	42.928	0.001	0.001	0.000	0.000	0.000	0.000
196	A	267	ALA	0	-0.029	-0.024	42.651	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	268	GLU	-1	-0.845	-0.916	41.536	-0.046	-0.046	0.000	0.000	0.000	0.000
198	A	269	PHE	0	-0.022	-0.005	35.663	0.000	0.000	0.000	0.000	0.000	0.000
199	A	270	GLY	0	0.004	-0.005	41.358	0.002	0.002	0.000	0.000	0.000	0.000
200	A	271	GLN	0	-0.046	-0.025	42.683	0.003	0.003	0.000	0.000	0.000	0.000
201	A	272	ASP	-1	-0.802	-0.900	42.697	-0.047	-0.047	0.000	0.000	0.000	0.000
202	A	273	GLU	-1	-0.805	-0.888	40.341	-0.054	-0.054	0.000	0.000	0.000	0.000
203	A	274	MET	0	-0.010	0.025	36.490	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	275	LYS	1	0.821	0.907	38.808	0.046	0.046	0.000	0.000	0.000	0.000
205	A	276	LYS	1	0.824	0.911	36.576	0.068	0.068	0.000	0.000	0.000	0.000
206	A	277	ASP	-1	-0.734	-0.876	32.669	-0.069	-0.069	0.000	0.000	0.000	0.000
207	A	278	ASP	-1	-0.826	-0.899	30.719	-0.089	-0.089	0.000	0.000	0.000	0.000
208	A	279	GLN	0	-0.074	-0.063	30.913	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	280	ILE	0	0.014	0.022	32.601	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	281	ALA	0	0.005	0.002	28.001	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	282	ALA	0	0.019	0.013	27.988	-0.011	-0.011	0.000	0.000	0.000	0.000
212	A	283	ALA	0	-0.007	-0.003	29.022	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	284	ILE	0	-0.031	-0.011	27.296	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	285	ALA	0	0.026	0.008	24.380	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	286	LEU	0	-0.006	-0.005	25.323	-0.010	-0.010	0.000	0.000	0.000	0.000
216	A	287	ARG	1	0.817	0.919	27.511	0.083	0.083	0.000	0.000	0.000	0.000
217	A	288	GLY	0	0.039	0.009	25.635	0.001	0.001	0.000	0.000	0.000	0.000
218	A	289	MET	0	-0.047	-0.008	20.910	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	290	ALA	0	0.027	0.024	24.144	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	291	LYS	1	0.846	0.899	27.168	0.102	0.102	0.000	0.000	0.000	0.000
221	A	292	ASP	-1	-0.853	-0.923	28.683	-0.085	-0.085	0.000	0.000	0.000	0.000
222	A	293	GLY	0	0.007	0.023	29.814	0.007	0.007	0.000	0.000	0.000	0.000
223	A	294	LYS	1	0.852	0.919	29.528	0.078	0.078	0.000	0.000	0.000	0.000
224	A	295	PHE	0	-0.012	-0.007	28.026	0.002	0.002	0.000	0.000	0.000	0.000
225	A	296	ALA	0	0.008	0.019	33.218	0.001	0.001	0.000	0.000	0.000	0.000
226	A	297	VAL	0	-0.029	-0.015	35.886	0.000	0.000	0.000	0.000	0.000	0.000
227	A	298	LYS	1	0.889	0.962	38.600	0.038	0.038	0.000	0.000	0.000	0.000
228	A	299	ASP	-1	-0.851	-0.948	40.904	-0.038	-0.038	0.000	0.000	0.000	0.000
229	A	300	GLY	0	-0.003	0.003	41.773	0.002	0.002	0.000	0.000	0.000	0.000
230	A	301	GLU	-1	-0.772	-0.891	39.231	-0.037	-0.037	0.000	0.000	0.000	0.000
231	A	302	LYS	1	0.873	0.932	33.207	0.060	0.060	0.000	0.000	0.000	0.000
232	A	303	GLU	-1	-0.897	-0.954	34.761	-0.043	-0.043	0.000	0.000	0.000	0.000
233	A	304	LYS	1	0.809	0.901	35.052	0.034	0.034	0.000	0.000	0.000	0.000
234	A	305	ALA	0	0.008	0.003	34.850	0.000	0.000	0.000	0.000	0.000	0.000
235	A	306	GLU	-1	-0.882	-0.930	30.013	-0.071	-0.071	0.000	0.000	0.000	0.000
236	A	307	GLY	0	0.005	-0.006	28.621	-0.007	-0.007	0.000	0.000	0.000	0.000
237	A	308	ALA	0	0.010	0.010	28.196	-0.007	-0.007	0.000	0.000	0.000	0.000
238	A	309	ILE	0	0.024	0.009	29.216	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	310	LYS	1	0.813	0.890	23.169	0.105	0.105	0.000	0.000	0.000	0.000
240	A	311	GLY	0	0.032	0.016	24.441	-0.014	-0.014	0.000	0.000	0.000	0.000
241	A	312	ALA	0	-0.015	0.015	24.368	-0.013	-0.013	0.000	0.000	0.000	0.000
242	A	313	ALA	0	0.058	0.027	25.326	-0.011	-0.011	0.000	0.000	0.000	0.000
243	A	314	GLU	-1	-0.821	-0.898	20.685	-0.171	-0.171	0.000	0.000	0.000	0.000
244	A	315	SER	0	-0.024	-0.031	20.601	-0.027	-0.027	0.000	0.000	0.000	0.000
245	A	316	ALA	0	-0.001	0.002	21.629	-0.013	-0.013	0.000	0.000	0.000	0.000
246	A	317	VAL	0	-0.019	-0.019	19.173	-0.010	-0.010	0.000	0.000	0.000	0.000
247	A	318	ARG	1	0.868	0.933	16.485	0.193	0.193	0.000	0.000	0.000	0.000
248	A	319	LYS	1	0.801	0.894	17.570	0.101	0.101	0.000	0.000	0.000	0.000
249	A	320	VAL	0	0.012	0.006	19.946	-0.008	-0.008	0.000	0.000	0.000	0.000
250	A	321	LEU	0	0.017	0.001	16.025	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	322	GLY	0	0.028	0.036	15.051	-0.049	-0.049	0.000	0.000	0.000	0.000
252	A	323	ALA	0	0.004	-0.002	16.109	-0.011	-0.011	0.000	0.000	0.000	0.000
253	A	324	ILE	0	0.001	0.010	17.498	0.008	0.008	0.000	0.000	0.000	0.000
254	A	325	THR	0	-0.022	-0.021	11.843	-0.036	-0.036	0.000	0.000	0.000	0.000
255	A	326	GLY	0	-0.016	0.003	15.022	-0.014	-0.014	0.000	0.000	0.000	0.000
256	A	327	LEU	0	0.023	0.020	16.454	0.015	0.015	0.000	0.000	0.000	0.000
257	A	328	ILE	0	-0.012	-0.014	15.902	0.013	0.013	0.000	0.000	0.000	0.000
258	A	329	GLY	0	-0.018	-0.013	14.597	0.004	0.004	0.000	0.000	0.000	0.000
259	A	330	ASP	-1	-0.906	-0.952	15.212	-0.180	-0.180	0.000	0.000	0.000	0.000
260	A	331	ALA	0	-0.013	0.004	18.285	0.023	0.023	0.000	0.000	0.000	0.000
261	A	332	VAL	0	-0.008	-0.011	15.795	0.017	0.017	0.000	0.000	0.000	0.000
262	A	333	SER	0	0.006	0.016	16.127	0.031	0.031	0.000	0.000	0.000	0.000
263	A	334	SER	0	-0.001	-0.014	17.750	0.027	0.027	0.000	0.000	0.000	0.000
264	A	335	GLY	0	0.043	0.021	20.883	0.017	0.017	0.000	0.000	0.000	0.000
265	A	336	LEU	0	-0.017	-0.037	16.202	0.013	0.013	0.000	0.000	0.000	0.000
266	A	337	ARG	1	0.767	0.849	20.304	0.077	0.077	0.000	0.000	0.000	0.000
267	A	338	LYS	1	0.896	0.980	21.809	0.086	0.086	0.000	0.000	0.000	0.000
268	A	339	VAL	0	-0.023	-0.019	22.531	0.009	0.009	0.000	0.000	0.000	0.000
269	A	340	GLY	0	-0.015	0.019	23.198	0.008	0.008	0.000	0.000	0.000	0.000
270	A	341	ASP	-1	-0.867	-0.874	23.993	-0.044	-0.044	0.000	0.000	0.000	0.000
271	A	342	SER	0	-0.049	-0.057	27.248	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)