FMO DATABASE

FMODB ID: J3139

Calculation Name: 4G1L-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4G1L

Chain ID: A

ChEMBL ID:

UniProt ID: P11206

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	337
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4994790.597322
FMO2-HF: Nuclear repulsion	4866764.024048
FMO2-HF: Total energy	-128026.573274
FMO2-MP2: Total energy	-128403.051667

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:14:ALA)

Summations of interaction energy for fragment #1(A:14:ALA)

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.
8.602	-12.566	13.774	14.985	-7.592	-0.062

Interaction energy analysis for fragmet #1(A:14:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.024 / q_NPA : 0.019

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	16	PRO	0	-0.034	0.000	2.200	19.100	-0.218	0.543	20.453	-1.678	-0.010
4	A	17	SER	0	0.063	0.014	4.577	0.675	0.853	-0.001	-0.008	-0.169	0.000
5	A	18	SER	0	0.010	-0.005	6.651	0.111	0.111	0.000	0.000	0.000	0.000
6	A	19	ASN	0	-0.036	-0.015	2.567	0.295	2.252	1.224	-1.320	-1.860	-0.013
7	A	20	LEU	0	0.036	0.023	6.252	0.132	0.132	0.000	0.000	0.000	0.000
8	A	21	LEU	0	-0.053	-0.030	9.093	-0.100	-0.100	0.000	0.000	0.000	0.000
9	A	22	ALA	0	-0.012	-0.012	9.724	-0.112	-0.112	0.000	0.000	0.000	0.000
10	A	23	PHE	0	0.006	0.044	11.442	-0.029	-0.029	0.000	0.000	0.000	0.000
11	A	24	PRO	0	0.028	-0.009	13.734	-0.085	-0.085	0.000	0.000	0.000	0.000
12	A	25	ILE	0	-0.014	-0.017	12.942	0.018	0.018	0.000	0.000	0.000	0.000
13	A	26	VAL	0	0.005	-0.023	9.342	0.217	0.217	0.000	0.000	0.000	0.000
14	A	27	LEU	0	0.015	0.000	7.064	-0.152	-0.152	0.000	0.000	0.000	0.000
15	A	28	GLN	0	-0.027	-0.006	10.598	-0.164	-0.164	0.000	0.000	0.000	0.000
16	A	29	ASP	-1	-0.869	-0.960	12.586	0.475	0.475	0.000	0.000	0.000	0.000
17	A	30	ILE	0	0.009	0.031	15.220	-0.054	-0.054	0.000	0.000	0.000	0.000
18	A	31	GLY	0	-0.005	-0.006	17.448	-0.040	-0.040	0.000	0.000	0.000	0.000
19	A	32	ASP	-1	-0.769	-0.864	14.847	0.419	0.419	0.000	0.000	0.000	0.000
20	A	33	GLY	0	0.041	0.008	15.505	-0.055	-0.055	0.000	0.000	0.000	0.000
21	A	34	LYS	1	0.765	0.873	17.282	-0.350	-0.350	0.000	0.000	0.000	0.000
22	A	35	LYS	1	0.934	0.931	18.422	-0.221	-0.221	0.000	0.000	0.000	0.000
23	A	36	GLN	0	0.040	0.063	17.581	-0.016	-0.016	0.000	0.000	0.000	0.000
24	A	37	ILE	0	0.032	0.002	11.574	-0.037	-0.037	0.000	0.000	0.000	0.000
25	A	38	ALA	0	0.006	0.002	13.841	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	39	PRO	0	0.031	0.027	14.092	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	40	GLN	0	-0.040	-0.026	10.548	-0.036	-0.036	0.000	0.000	0.000	0.000
28	A	41	TYR	0	0.002	-0.003	15.107	0.024	0.024	0.000	0.000	0.000	0.000
29	A	42	ARG	1	0.831	0.909	12.524	0.265	0.265	0.000	0.000	0.000	0.000
30	A	43	ILE	0	0.037	0.017	16.840	0.034	0.034	0.000	0.000	0.000	0.000
31	A	44	GLN	0	-0.057	-0.018	18.601	-0.050	-0.050	0.000	0.000	0.000	0.000
32	A	45	ARG	1	0.847	0.891	20.445	0.167	0.167	0.000	0.000	0.000	0.000
33	A	46	LEU	0	-0.051	-0.025	22.595	-0.015	-0.015	0.000	0.000	0.000	0.000
34	A	47	ASP	-1	-0.829	-0.923	24.910	-0.135	-0.135	0.000	0.000	0.000	0.000
35	A	48	SER	0	-0.020	-0.013	26.115	0.004	0.004	0.000	0.000	0.000	0.000
36	A	49	TRP	0	-0.001	0.006	28.078	0.005	0.005	0.000	0.000	0.000	0.000
37	A	50	THR	0	-0.050	-0.021	31.287	0.007	0.007	0.000	0.000	0.000	0.000
38	A	51	ASP	-1	-0.778	-0.847	29.657	-0.117	-0.117	0.000	0.000	0.000	0.000
39	A	52	SER	0	0.041	0.026	32.579	0.007	0.007	0.000	0.000	0.000	0.000
40	A	53	LYS	1	0.985	0.984	33.905	0.053	0.053	0.000	0.000	0.000	0.000
41	A	54	GLU	-1	-0.879	-0.934	35.772	-0.048	-0.048	0.000	0.000	0.000	0.000
42	A	55	ASP	-1	-0.844	-0.910	30.993	-0.088	-0.088	0.000	0.000	0.000	0.000
43	A	56	SER	0	-0.065	-0.033	30.362	0.008	0.008	0.000	0.000	0.000	0.000
44	A	57	VAL	0	0.012	0.001	25.736	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	58	PHE	0	-0.007	-0.026	24.795	0.013	0.013	0.000	0.000	0.000	0.000
46	A	59	ILE	0	0.034	0.021	22.998	-0.017	-0.017	0.000	0.000	0.000	0.000
47	A	60	THR	0	-0.057	-0.044	18.965	0.022	0.022	0.000	0.000	0.000	0.000
48	A	61	THR	0	-0.024	-0.017	19.468	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	62	TYR	0	0.020	-0.027	15.058	0.012	0.012	0.000	0.000	0.000	0.000
50	A	63	GLY	0	0.026	0.001	16.335	-0.018	-0.018	0.000	0.000	0.000	0.000
51	A	64	PHE	0	-0.027	-0.004	12.449	0.019	0.019	0.000	0.000	0.000	0.000
52	A	65	ILE	0	0.022	0.009	18.283	-0.034	-0.034	0.000	0.000	0.000	0.000
53	A	66	PHE	0	-0.016	-0.031	18.512	0.030	0.030	0.000	0.000	0.000	0.000
54	A	67	GLN	0	0.010	-0.018	22.999	-0.031	-0.031	0.000	0.000	0.000	0.000
55	A	68	VAL	0	-0.033	0.005	26.126	0.005	0.005	0.000	0.000	0.000	0.000
56	A	82	PRO	0	-0.029	-0.023	24.901	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	83	LYS	1	1.019	1.011	27.325	-0.102	-0.102	0.000	0.000	0.000	0.000
58	A	84	HIS	1	0.805	0.863	23.677	-0.153	-0.153	0.000	0.000	0.000	0.000
59	A	85	GLU	-1	-0.870	-0.925	22.783	0.246	0.246	0.000	0.000	0.000	0.000
60	A	86	LEU	0	-0.024	0.022	15.320	-0.020	-0.020	0.000	0.000	0.000	0.000
61	A	87	LEU	0	0.020	0.026	20.020	0.020	0.020	0.000	0.000	0.000	0.000
62	A	88	SER	0	0.009	-0.032	17.922	0.040	0.040	0.000	0.000	0.000	0.000
63	A	89	ALA	0	0.019	0.034	14.377	-0.038	-0.038	0.000	0.000	0.000	0.000
64	A	90	ALA	0	-0.011	-0.005	16.494	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	91	MET	0	-0.002	0.002	17.750	-0.016	-0.016	0.000	0.000	0.000	0.000
66	A	92	LEU	0	0.008	0.017	19.368	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	93	CYS	0	-0.049	0.003	22.480	-0.015	-0.015	0.000	0.000	0.000	0.000
68	A	94	LEU	0	0.090	0.028	23.999	0.007	0.007	0.000	0.000	0.000	0.000
69	A	95	GLY	0	-0.005	0.003	26.553	0.004	0.004	0.000	0.000	0.000	0.000
70	A	96	SER	0	-0.023	-0.030	27.239	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	97	VAL	0	0.046	0.025	29.067	0.007	0.007	0.000	0.000	0.000	0.000
72	A	98	PRO	0	0.038	0.012	30.775	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	99	ASN	0	-0.074	-0.023	29.830	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	100	VAL	0	-0.023	-0.024	31.889	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	101	GLY	0	-0.006	0.001	31.865	0.001	0.001	0.000	0.000	0.000	0.000
76	A	102	ASP	-1	-0.807	-0.914	27.830	-0.110	-0.110	0.000	0.000	0.000	0.000
77	A	103	LEU	0	-0.022	-0.016	25.176	0.002	0.002	0.000	0.000	0.000	0.000
78	A	104	VAL	0	0.013	-0.001	22.466	0.001	0.001	0.000	0.000	0.000	0.000
79	A	105	GLU	-1	-0.799	-0.888	24.443	-0.058	-0.058	0.000	0.000	0.000	0.000
80	A	106	LEU	0	0.000	0.015	26.249	0.012	0.012	0.000	0.000	0.000	0.000
81	A	107	ALA	0	0.005	-0.013	21.441	0.010	0.010	0.000	0.000	0.000	0.000
82	A	108	ARG	1	0.859	0.899	23.144	0.081	0.081	0.000	0.000	0.000	0.000
83	A	109	ALA	0	0.017	0.012	24.525	0.014	0.014	0.000	0.000	0.000	0.000
84	A	110	CYS	0	-0.076	-0.049	23.010	0.010	0.010	0.000	0.000	0.000	0.000
85	A	111	LEU	0	-0.039	-0.019	19.602	0.014	0.014	0.000	0.000	0.000	0.000
86	A	112	THR	0	-0.038	-0.019	23.444	0.010	0.010	0.000	0.000	0.000	0.000
87	A	113	MET	0	-0.046	-0.008	24.969	0.001	0.001	0.000	0.000	0.000	0.000
88	A	114	VAL	0	-0.019	0.003	26.585	0.009	0.009	0.000	0.000	0.000	0.000
89	A	115	VAL	0	-0.013	-0.009	25.919	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	116	THR	0	0.041	0.022	27.282	0.010	0.010	0.000	0.000	0.000	0.000
91	A	117	CYS	0	-0.028	-0.017	26.319	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	118	LYS	1	0.981	1.010	28.941	-0.066	-0.066	0.000	0.000	0.000	0.000
93	A	119	LYS	1	0.882	0.944	27.663	-0.143	-0.143	0.000	0.000	0.000	0.000
94	A	120	SER	0	-0.024	-0.025	30.960	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	121	ALA	0	0.026	0.007	32.472	0.007	0.007	0.000	0.000	0.000	0.000
96	A	122	THR	0	-0.032	-0.006	34.470	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	123	ASP	-1	-0.879	-0.913	34.613	0.051	0.051	0.000	0.000	0.000	0.000
98	A	124	THR	0	-0.015	-0.022	30.613	0.003	0.003	0.000	0.000	0.000	0.000
99	A	125	GLU	-1	-0.800	-0.904	28.442	0.128	0.128	0.000	0.000	0.000	0.000
100	A	126	ARG	1	0.786	0.871	29.373	-0.054	-0.054	0.000	0.000	0.000	0.000
101	A	127	MET	0	0.016	0.023	25.259	0.006	0.006	0.000	0.000	0.000	0.000
102	A	128	VAL	0	-0.032	-0.021	28.282	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	129	PHE	0	0.018	-0.009	23.435	0.006	0.006	0.000	0.000	0.000	0.000
104	A	130	SER	0	-0.008	-0.013	29.186	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	131	VAL	0	0.003	-0.002	29.765	0.005	0.005	0.000	0.000	0.000	0.000
106	A	132	VAL	0	-0.005	-0.009	31.150	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	133	GLN	0	-0.004	-0.016	31.597	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	134	ALA	0	0.057	0.029	30.581	0.003	0.003	0.000	0.000	0.000	0.000
109	A	135	PRO	0	0.026	0.033	29.359	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	136	GLN	0	0.082	0.022	32.354	0.002	0.002	0.000	0.000	0.000	0.000
111	A	137	VAL	0	0.007	0.004	30.334	0.000	0.000	0.000	0.000	0.000	0.000
112	A	138	LEU	0	-0.001	-0.012	27.402	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	139	GLN	0	-0.014	-0.004	31.489	0.004	0.004	0.000	0.000	0.000	0.000
114	A	140	SER	0	0.028	0.030	34.297	0.002	0.002	0.000	0.000	0.000	0.000
115	A	141	CYS	0	-0.087	-0.010	30.125	0.001	0.001	0.000	0.000	0.000	0.000
116	A	142	ARG	1	0.933	0.946	31.868	0.007	0.007	0.000	0.000	0.000	0.000
117	A	143	VAL	0	0.010	0.010	28.188	0.004	0.004	0.000	0.000	0.000	0.000
118	A	144	VAL	0	0.002	-0.016	29.830	0.005	0.005	0.000	0.000	0.000	0.000
119	A	145	ALA	0	-0.022	0.004	32.431	0.003	0.003	0.000	0.000	0.000	0.000
120	A	146	ASN	0	0.003	0.001	34.511	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	147	LYS	1	0.936	0.985	34.224	-0.023	-0.023	0.000	0.000	0.000	0.000
122	A	148	TYR	0	-0.026	-0.008	32.379	0.008	0.008	0.000	0.000	0.000	0.000
123	A	149	SER	0	0.020	0.016	28.234	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	150	SER	0	0.028	0.028	30.081	0.011	0.011	0.000	0.000	0.000	0.000
125	A	151	VAL	0	0.003	0.024	25.343	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	152	ASN	0	0.032	0.008	26.148	0.016	0.016	0.000	0.000	0.000	0.000
127	A	153	ALA	0	0.094	0.033	25.332	0.002	0.002	0.000	0.000	0.000	0.000
128	A	154	VAL	0	0.025	0.016	22.923	0.016	0.016	0.000	0.000	0.000	0.000
129	A	155	LYS	1	0.862	0.923	21.629	-0.034	-0.034	0.000	0.000	0.000	0.000
130	A	156	HIS	0	-0.068	-0.039	20.755	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	157	VAL	0	0.047	0.034	20.185	0.005	0.005	0.000	0.000	0.000	0.000
132	A	158	LYS	1	0.882	0.965	12.709	-0.541	-0.541	0.000	0.000	0.000	0.000
133	A	159	ALA	0	0.001	-0.006	17.879	0.007	0.007	0.000	0.000	0.000	0.000
134	A	160	PRO	0	-0.017	-0.005	20.503	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	161	GLU	-1	-0.855	-0.930	21.822	0.246	0.246	0.000	0.000	0.000	0.000
136	A	162	LYS	1	0.902	0.968	18.963	-0.387	-0.387	0.000	0.000	0.000	0.000
137	A	163	ILE	0	-0.062	-0.032	22.557	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	164	PRO	0	0.039	0.022	26.155	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	165	GLY	0	-0.015	-0.008	29.696	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	166	SER	0	-0.038	-0.022	32.636	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	167	GLY	0	0.093	0.051	31.950	0.009	0.009	0.000	0.000	0.000	0.000
142	A	168	THR	0	-0.035	-0.017	31.010	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	169	LEU	0	-0.011	-0.006	26.507	0.011	0.011	0.000	0.000	0.000	0.000
144	A	170	GLU	-1	-0.807	-0.898	25.668	0.105	0.105	0.000	0.000	0.000	0.000
145	A	171	TYR	0	-0.053	-0.027	19.704	0.024	0.024	0.000	0.000	0.000	0.000
146	A	172	LYS	1	0.790	0.879	17.811	-0.132	-0.132	0.000	0.000	0.000	0.000
147	A	173	VAL	0	0.048	0.022	19.431	0.021	0.021	0.000	0.000	0.000	0.000
148	A	174	ASN	0	-0.009	0.003	13.606	0.001	0.001	0.000	0.000	0.000	0.000
149	A	175	PHE	0	0.004	0.015	10.575	-0.018	-0.018	0.000	0.000	0.000	0.000
150	A	176	VAL	0	0.019	0.014	16.018	0.016	0.016	0.000	0.000	0.000	0.000
151	A	177	SER	0	-0.036	-0.034	16.431	-0.055	-0.055	0.000	0.000	0.000	0.000
152	A	178	LEU	0	0.010	0.018	18.317	0.024	0.024	0.000	0.000	0.000	0.000
153	A	179	THR	0	-0.005	-0.033	20.634	-0.038	-0.038	0.000	0.000	0.000	0.000
154	A	180	VAL	0	-0.003	0.016	22.747	0.017	0.017	0.000	0.000	0.000	0.000
155	A	181	VAL	0	-0.023	-0.025	26.099	-0.013	-0.013	0.000	0.000	0.000	0.000
156	A	182	PRO	0	0.045	0.029	28.059	0.008	0.008	0.000	0.000	0.000	0.000
157	A	183	ARG	1	0.997	1.000	31.547	0.052	0.052	0.000	0.000	0.000	0.000
158	A	184	LYS	1	0.752	0.856	29.731	0.106	0.106	0.000	0.000	0.000	0.000
159	A	185	ASP	-1	-0.893	-0.937	31.304	-0.055	-0.055	0.000	0.000	0.000	0.000
160	A	186	VAL	0	-0.054	-0.026	27.321	0.005	0.005	0.000	0.000	0.000	0.000
161	A	187	TYR	0	-0.055	-0.054	29.246	0.003	0.003	0.000	0.000	0.000	0.000
162	A	188	LYS	1	0.957	0.989	27.700	0.027	0.027	0.000	0.000	0.000	0.000
163	A	189	ILE	0	0.006	0.009	30.524	0.004	0.004	0.000	0.000	0.000	0.000
164	A	190	PRO	0	0.016	0.018	32.252	0.004	0.004	0.000	0.000	0.000	0.000
165	A	191	THR	0	0.053	-0.012	32.060	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	192	ALA	0	0.008	0.006	33.848	0.001	0.001	0.000	0.000	0.000	0.000
167	A	193	ALA	0	0.041	0.021	36.520	0.001	0.001	0.000	0.000	0.000	0.000
168	A	194	LEU	0	-0.035	-0.009	30.202	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	195	LYS	1	0.925	0.959	34.330	-0.013	-0.013	0.000	0.000	0.000	0.000
170	A	196	VAL	0	-0.001	0.019	36.585	0.002	0.002	0.000	0.000	0.000	0.000
171	A	197	SER	0	-0.033	-0.020	38.678	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	198	GLY	0	0.028	0.005	40.981	0.001	0.001	0.000	0.000	0.000	0.000
173	A	199	SER	0	0.017	0.006	43.342	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	200	SER	0	0.000	0.009	45.688	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	201	LEU	0	-0.036	-0.018	41.279	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	202	TYR	0	-0.015	-0.002	38.606	0.002	0.002	0.000	0.000	0.000	0.000
177	A	203	ASN	0	0.025	0.026	33.295	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	204	LEU	0	-0.020	-0.024	32.655	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	205	ALA	0	0.061	0.033	29.563	0.002	0.002	0.000	0.000	0.000	0.000
180	A	206	LEU	0	-0.036	-0.009	25.581	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	207	ASN	0	0.036	0.030	24.003	0.008	0.008	0.000	0.000	0.000	0.000
182	A	208	VAL	0	-0.023	-0.016	19.126	-0.019	-0.019	0.000	0.000	0.000	0.000
183	A	209	THR	0	0.016	0.018	18.081	0.009	0.009	0.000	0.000	0.000	0.000
184	A	210	ILE	0	-0.061	-0.050	12.975	-0.036	-0.036	0.000	0.000	0.000	0.000
185	A	211	ASP	-1	-0.799	-0.899	11.288	-0.306	-0.306	0.000	0.000	0.000	0.000
186	A	212	VAL	0	-0.052	-0.048	8.576	-0.070	-0.070	0.000	0.000	0.000	0.000
187	A	213	GLU	-1	-0.774	-0.853	1.849	-10.523	-15.857	11.770	-3.679	-2.758	-0.040
188	A	214	VAL	0	-0.005	-0.013	3.986	-0.149	0.108	0.004	-0.069	-0.193	0.000
189	A	215	ASP	-1	-0.774	-0.883	2.598	0.903	1.766	0.234	-0.357	-0.740	0.001
190	A	216	PRO	0	-0.007	-0.010	4.403	-0.793	-0.703	0.001	-0.033	-0.058	0.000
191	A	217	LYS	1	0.902	0.943	6.221	-1.493	-1.493	0.000	0.000	0.000	0.000
192	A	218	SER	0	-0.010	0.003	6.285	-0.319	-0.319	0.000	0.000	0.000	0.000
193	A	219	PRO	0	0.016	0.001	8.185	-0.253	-0.253	0.000	0.000	0.000	0.000
194	A	220	LEU	0	-0.024	-0.023	9.279	-0.219	-0.219	0.000	0.000	0.000	0.000
195	A	221	VAL	0	-0.013	0.002	9.633	-0.193	-0.193	0.000	0.000	0.000	0.000
196	A	222	LYS	1	0.940	0.972	11.222	-0.667	-0.667	0.000	0.000	0.000	0.000
197	A	223	SER	0	-0.009	0.006	14.606	-0.044	-0.044	0.000	0.000	0.000	0.000
198	A	224	LEU	0	-0.081	-0.018	10.380	-0.067	-0.067	0.000	0.000	0.000	0.000
199	A	225	SER	0	0.032	0.016	14.741	0.006	0.006	0.000	0.000	0.000	0.000
200	A	226	LYS	1	0.885	0.924	14.313	0.001	0.001	0.000	0.000	0.000	0.000
201	A	227	SER	0	-0.050	-0.022	14.809	-0.024	-0.024	0.000	0.000	0.000	0.000
202	A	228	ASP	-1	-0.805	-0.907	15.256	-0.053	-0.053	0.000	0.000	0.000	0.000
203	A	229	SER	0	-0.042	-0.016	14.688	-0.021	-0.021	0.000	0.000	0.000	0.000
204	A	230	GLY	0	0.025	0.021	11.152	-0.111	-0.111	0.000	0.000	0.000	0.000
205	A	231	TYR	0	0.027	0.013	8.841	0.106	0.106	0.000	0.000	0.000	0.000
206	A	232	TYR	0	-0.005	-0.004	11.199	-0.112	-0.112	0.000	0.000	0.000	0.000
207	A	233	ALA	0	0.003	0.009	13.508	0.071	0.071	0.000	0.000	0.000	0.000
208	A	234	ASN	0	0.008	-0.010	15.597	-0.070	-0.070	0.000	0.000	0.000	0.000
209	A	235	LEU	0	-0.011	-0.010	19.291	0.023	0.023	0.000	0.000	0.000	0.000
210	A	236	PHE	0	0.020	0.015	21.147	-0.016	-0.016	0.000	0.000	0.000	0.000
211	A	237	LEU	0	-0.016	-0.008	23.610	0.009	0.009	0.000	0.000	0.000	0.000
212	A	238	HIS	0	-0.010	-0.006	26.347	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	239	ILE	0	-0.040	-0.041	27.185	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	240	GLY	0	0.045	0.014	30.752	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	241	LEU	0	0.003	0.026	34.540	0.003	0.003	0.000	0.000	0.000	0.000
216	A	242	MET	0	-0.076	-0.031	37.913	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	243	SER	0	0.030	0.024	40.552	0.004	0.004	0.000	0.000	0.000	0.000
218	A	244	THR	0	0.003	-0.002	43.783	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	245	VAL	0	-0.050	-0.036	45.467	0.000	0.000	0.000	0.000	0.000	0.000
220	A	246	ASP	-1	-0.892	-0.943	48.741	-0.029	-0.029	0.000	0.000	0.000	0.000
221	A	247	LYS	1	0.931	0.962	50.756	0.026	0.026	0.000	0.000	0.000	0.000
222	A	248	LYS	1	0.923	0.965	52.966	0.025	0.025	0.000	0.000	0.000	0.000
223	A	249	GLY	0	0.091	0.049	54.019	0.001	0.001	0.000	0.000	0.000	0.000
224	A	250	LYS	1	0.986	0.996	51.770	0.016	0.016	0.000	0.000	0.000	0.000
225	A	251	LYS	1	1.023	0.978	46.598	0.018	0.018	0.000	0.000	0.000	0.000
226	A	252	VAL	0	-0.142	-0.042	44.806	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	253	THR	0	-0.010	-0.022	46.127	0.001	0.001	0.000	0.000	0.000	0.000
228	A	254	PHE	0	0.122	0.043	40.552	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	255	ASP	-1	-0.707	-0.829	41.671	-0.040	-0.040	0.000	0.000	0.000	0.000
230	A	256	LYS	1	0.911	0.949	42.518	0.029	0.029	0.000	0.000	0.000	0.000
231	A	257	LEU	0	-0.050	-0.020	40.145	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	258	GLU	-1	-0.697	-0.845	37.801	-0.058	-0.058	0.000	0.000	0.000	0.000
233	A	259	ARG	1	0.930	0.973	38.181	0.043	0.043	0.000	0.000	0.000	0.000
234	A	260	LYS	1	0.813	0.895	39.714	0.038	0.038	0.000	0.000	0.000	0.000
235	A	261	ILE	0	0.064	0.038	33.712	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	262	ARG	1	0.894	0.933	35.084	0.061	0.061	0.000	0.000	0.000	0.000
237	A	263	ARG	1	0.898	0.957	35.696	0.049	0.049	0.000	0.000	0.000	0.000
238	A	264	LEU	0	-0.025	0.008	33.601	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	265	ASP	-1	-0.807	-0.894	32.744	-0.119	-0.119	0.000	0.000	0.000	0.000
240	A	266	LEU	0	0.002	-0.007	28.787	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	267	SER	0	-0.036	-0.031	26.401	-0.009	-0.009	0.000	0.000	0.000	0.000
242	A	268	VAL	0	-0.010	-0.003	21.974	0.010	0.010	0.000	0.000	0.000	0.000
243	A	269	GLY	0	0.000	-0.004	19.918	-0.028	-0.028	0.000	0.000	0.000	0.000
244	A	270	LEU	0	0.001	0.000	14.148	0.024	0.024	0.000	0.000	0.000	0.000
245	A	271	SER	0	0.078	-0.003	17.814	-0.020	-0.020	0.000	0.000	0.000	0.000
246	A	272	ASP	-1	-0.760	-0.814	16.626	-0.105	-0.105	0.000	0.000	0.000	0.000
247	A	273	VAL	0	0.033	0.022	18.644	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	274	LEU	0	-0.042	-0.011	22.222	0.013	0.013	0.000	0.000	0.000	0.000
249	A	275	GLY	0	0.085	0.044	18.908	0.016	0.016	0.000	0.000	0.000	0.000
250	A	276	PRO	0	-0.026	-0.003	15.199	-0.022	-0.022	0.000	0.000	0.000	0.000
251	A	277	SER	0	-0.009	-0.012	17.564	0.032	0.032	0.000	0.000	0.000	0.000
252	A	278	VAL	0	-0.008	-0.004	19.394	-0.032	-0.032	0.000	0.000	0.000	0.000
253	A	279	LEU	0	-0.017	0.003	21.500	0.018	0.018	0.000	0.000	0.000	0.000
254	A	280	VAL	0	0.000	-0.007	23.835	-0.013	-0.013	0.000	0.000	0.000	0.000
255	A	281	LYS	1	0.943	0.960	26.655	0.115	0.115	0.000	0.000	0.000	0.000
256	A	282	ALA	0	-0.018	0.008	29.156	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	283	ARG	1	0.774	0.869	28.294	0.142	0.142	0.000	0.000	0.000	0.000
258	A	284	GLY	0	0.058	0.049	33.852	0.003	0.003	0.000	0.000	0.000	0.000
259	A	285	ALA	0	-0.023	-0.019	36.960	0.002	0.002	0.000	0.000	0.000	0.000
260	A	286	ARG	1	0.961	0.987	35.514	0.067	0.067	0.000	0.000	0.000	0.000
261	A	287	THR	0	-0.045	-0.029	39.314	0.003	0.003	0.000	0.000	0.000	0.000
262	A	288	ARG	1	1.012	0.975	41.264	0.031	0.031	0.000	0.000	0.000	0.000
263	A	289	LEU	0	0.018	0.018	41.315	0.001	0.001	0.000	0.000	0.000	0.000
264	A	290	LEU	0	0.044	0.013	35.503	0.001	0.001	0.000	0.000	0.000	0.000
265	A	291	ALA	0	-0.058	-0.022	37.062	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	292	PRO	0	0.058	0.032	38.124	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	293	PHE	0	-0.008	0.019	33.684	0.001	0.001	0.000	0.000	0.000	0.000
268	A	294	PHE	0	-0.013	-0.011	30.859	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	295	SER	0	0.054	0.037	32.978	0.005	0.005	0.000	0.000	0.000	0.000
270	A	296	SER	0	0.030	-0.002	35.232	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	297	SER	0	-0.004	0.009	33.915	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	298	GLY	0	-0.033	-0.032	33.948	-0.007	-0.007	0.000	0.000	0.000	0.000
273	A	299	THR	0	0.013	0.018	29.279	-0.007	-0.007	0.000	0.000	0.000	0.000
274	A	300	ALA	0	0.028	0.018	28.839	0.009	0.009	0.000	0.000	0.000	0.000
275	A	301	CYS	0	-0.026	0.008	24.964	-0.015	-0.015	0.000	0.000	0.000	0.000
276	A	302	TYR	0	0.049	0.010	24.599	0.015	0.015	0.000	0.000	0.000	0.000
277	A	303	PRO	0	0.038	0.019	22.500	-0.009	-0.009	0.000	0.000	0.000	0.000
278	A	304	ILE	0	0.051	0.022	17.332	0.012	0.012	0.000	0.000	0.000	0.000
279	A	305	SER	0	0.007	0.008	20.597	0.015	0.015	0.000	0.000	0.000	0.000
280	A	306	ASN	0	-0.031	-0.020	21.673	0.024	0.024	0.000	0.000	0.000	0.000
281	A	307	ALA	0	-0.025	0.011	22.653	0.005	0.005	0.000	0.000	0.000	0.000
282	A	308	SER	0	0.018	-0.009	20.530	0.014	0.014	0.000	0.000	0.000	0.000
283	A	309	PRO	0	0.048	0.012	19.761	0.003	0.003	0.000	0.000	0.000	0.000
284	A	310	GLN	0	0.048	0.018	17.837	0.015	0.015	0.000	0.000	0.000	0.000
285	A	311	VAL	0	0.028	0.024	15.427	0.035	0.035	0.000	0.000	0.000	0.000
286	A	312	ALA	0	-0.005	-0.009	14.741	-0.005	-0.005	0.000	0.000	0.000	0.000
287	A	313	LYS	1	0.816	0.894	14.857	-0.225	-0.225	0.000	0.000	0.000	0.000
288	A	314	ILE	0	-0.007	0.007	10.132	0.053	0.053	0.000	0.000	0.000	0.000
289	A	315	LEU	0	-0.007	-0.011	10.090	0.025	0.025	0.000	0.000	0.000	0.000
290	A	316	TRP	0	-0.061	-0.010	11.422	-0.075	-0.075	0.000	0.000	0.000	0.000
291	A	317	SER	0	-0.065	-0.022	8.210	0.059	0.059	0.000	0.000	0.000	0.000
292	A	318	GLN	0	-0.016	-0.002	4.955	0.579	0.718	-0.001	-0.002	-0.136	0.000
293	A	319	THR	0	-0.086	-0.062	5.345	0.326	0.326	0.000	0.000	0.000	0.000
294	A	320	ALA	0	0.060	0.022	7.342	0.052	0.052	0.000	0.000	0.000	0.000
295	A	321	ARG	1	0.847	0.909	10.216	0.866	0.866	0.000	0.000	0.000	0.000
296	A	322	LEU	0	-0.033	-0.020	13.417	0.025	0.025	0.000	0.000	0.000	0.000
297	A	323	ARG	1	0.970	1.018	15.768	0.134	0.134	0.000	0.000	0.000	0.000
298	A	324	SER	0	-0.036	-0.027	17.252	0.015	0.015	0.000	0.000	0.000	0.000
299	A	325	VAL	0	0.014	-0.004	21.012	0.008	0.008	0.000	0.000	0.000	0.000
300	A	326	LYS	1	0.843	0.918	23.542	0.086	0.086	0.000	0.000	0.000	0.000
301	A	327	VAL	0	-0.005	-0.011	26.925	0.006	0.006	0.000	0.000	0.000	0.000
302	A	328	ILE	0	-0.007	-0.006	28.831	0.001	0.001	0.000	0.000	0.000	0.000
303	A	329	ILE	0	-0.048	-0.017	31.641	0.000	0.000	0.000	0.000	0.000	0.000
304	A	330	GLN	0	0.043	0.010	32.002	0.002	0.002	0.000	0.000	0.000	0.000
305	A	331	ALA	0	0.016	0.009	36.309	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	332	GLY	0	0.036	0.010	38.024	0.000	0.000	0.000	0.000	0.000	0.000
307	A	333	THR	0	0.000	-0.005	39.999	0.002	0.002	0.000	0.000	0.000	0.000
308	A	334	GLN	0	0.096	0.040	33.841	-0.004	-0.004	0.000	0.000	0.000	0.000
309	A	335	ARG	1	0.975	0.994	38.450	-0.011	-0.011	0.000	0.000	0.000	0.000
310	A	336	ALA	0	-0.004	-0.010	41.625	0.000	0.000	0.000	0.000	0.000	0.000
311	A	337	VAL	0	-0.024	-0.018	34.678	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	338	ALA	0	0.010	0.007	37.785	0.000	0.000	0.000	0.000	0.000	0.000
313	A	339	VAL	0	-0.011	0.005	38.822	0.001	0.001	0.000	0.000	0.000	0.000
314	A	340	THR	0	-0.094	-0.041	39.308	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	341	ALA	0	0.031	0.020	37.372	0.000	0.000	0.000	0.000	0.000	0.000
316	A	342	ASP	-1	-0.844	-0.910	32.506	-0.017	-0.017	0.000	0.000	0.000	0.000
317	A	343	HIS	0	-0.060	-0.036	35.559	0.002	0.002	0.000	0.000	0.000	0.000
318	A	344	GLU	-1	-0.831	-0.907	28.765	-0.073	-0.073	0.000	0.000	0.000	0.000
319	A	345	VAL	0	-0.004	-0.009	32.413	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	346	THR	0	-0.044	-0.027	31.016	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	347	SER	0	0.048	0.022	26.080	0.001	0.001	0.000	0.000	0.000	0.000
322	A	348	THR	0	-0.035	-0.003	25.401	0.008	0.008	0.000	0.000	0.000	0.000
323	A	349	LYS	1	0.875	0.930	25.603	0.119	0.119	0.000	0.000	0.000	0.000
324	A	350	ILE	0	0.022	0.003	19.174	0.002	0.002	0.000	0.000	0.000	0.000
325	A	351	GLU	-1	-0.802	-0.882	22.307	-0.179	-0.179	0.000	0.000	0.000	0.000
326	A	352	LYS	1	0.981	0.970	19.914	0.249	0.249	0.000	0.000	0.000	0.000
327	A	353	ARG	1	0.966	1.046	15.675	0.390	0.390	0.000	0.000	0.000	0.000
328	A	354	HIS	0	-0.118	-0.092	12.299	-0.152	-0.152	0.000	0.000	0.000	0.000
329	A	355	THR	0	0.095	0.120	9.529	-0.120	-0.120	0.000	0.000	0.000	0.000
330	A	356	ILE	0	-0.099	-0.041	12.583	0.053	0.053	0.000	0.000	0.000	0.000
331	A	357	ALA	0	0.088	-0.002	13.834	-0.082	-0.082	0.000	0.000	0.000	0.000
332	A	358	LYS	1	0.971	0.978	10.724	0.994	0.994	0.000	0.000	0.000	0.000
333	A	359	TYR	0	0.020	0.002	10.041	0.101	0.101	0.000	0.000	0.000	0.000
334	A	360	ASN	0	-0.024	-0.014	12.155	-0.084	-0.084	0.000	0.000	0.000	0.000
335	A	361	PRO	0	0.006	0.004	13.399	0.048	0.048	0.000	0.000	0.000	0.000
336	A	362	PHE	0	0.041	0.028	15.929	-0.023	-0.023	0.000	0.000	0.000	0.000
337	A	363	LYS	1	0.986	1.011	17.139	0.189	0.189	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:14:ALA)