FMO DATABASE

FMODB ID: 432GN

Calculation Name: 1ES6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ES6

Chain ID: A

ChEMBL ID:

UniProt ID: Q77DJ6

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:

Apendix: None

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3475148.705716
FMO2-HF: Nuclear repulsion	3373520.428821
FMO2-HF: Total energy	-101628.276896
FMO2-MP2: Total energy	-101926.547408

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:44:GLY)

Summations of interaction energy for fragment #1(A:44: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.
0.05	-7.933	23.364	-7.808	-7.571	-0.008

Interaction energy analysis for fragmet #1(A:44:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.016 / q_NPA : -0.054

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	46	THR	0	-0.011	-0.001	3.798	0.001	2.034	-0.024	-1.155	-0.853	-0.002
4	A	47	PRO	0	-0.098	-0.032	7.239	0.255	0.255	0.000	0.000	0.000	0.000
5	A	48	SER	0	0.036	0.023	9.337	-0.055	-0.055	0.000	0.000	0.000	0.000
6	A	49	ASN	0	0.011	-0.001	12.340	-0.026	-0.026	0.000	0.000	0.000	0.000
7	A	50	PRO	0	-0.012	-0.017	15.713	0.044	0.044	0.000	0.000	0.000	0.000
8	A	51	LEU	0	0.002	-0.002	17.387	-0.012	-0.012	0.000	0.000	0.000	0.000
9	A	52	ARG	1	0.937	0.950	19.978	0.013	0.013	0.000	0.000	0.000	0.000
10	A	53	PRO	0	-0.034	-0.008	22.027	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	54	ILE	0	0.023	0.027	23.915	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	55	ALA	0	0.020	-0.007	26.764	0.013	0.013	0.000	0.000	0.000	0.000
13	A	56	ASP	-1	-0.828	-0.895	28.412	0.087	0.087	0.000	0.000	0.000	0.000
14	A	57	ASP	-1	-0.878	-0.943	29.889	0.047	0.047	0.000	0.000	0.000	0.000
15	A	58	THR	0	-0.153	-0.094	32.088	0.000	0.000	0.000	0.000	0.000	0.000
16	A	59	ILE	0	-0.058	-0.021	29.356	0.004	0.004	0.000	0.000	0.000	0.000
17	A	60	ASP	-1	-0.796	-0.849	33.900	0.062	0.062	0.000	0.000	0.000	0.000
18	A	61	HIS	0	-0.057	-0.048	36.043	0.001	0.001	0.000	0.000	0.000	0.000
19	A	62	ALA	0	0.014	0.001	37.046	0.004	0.004	0.000	0.000	0.000	0.000
20	A	63	SER	0	-0.050	-0.066	37.650	0.001	0.001	0.000	0.000	0.000	0.000
21	A	64	HIS	0	-0.065	-0.069	32.332	0.003	0.003	0.000	0.000	0.000	0.000
22	A	65	THR	0	-0.019	-0.003	36.407	0.004	0.004	0.000	0.000	0.000	0.000
23	A	66	PRO	0	0.003	0.018	38.386	0.000	0.000	0.000	0.000	0.000	0.000
24	A	67	GLY	0	0.040	0.008	39.178	0.005	0.005	0.000	0.000	0.000	0.000
25	A	68	SER	0	-0.044	-0.019	38.882	0.004	0.004	0.000	0.000	0.000	0.000
26	A	69	VAL	0	-0.010	0.012	35.825	0.006	0.006	0.000	0.000	0.000	0.000
27	A	70	SER	0	0.038	0.022	32.724	0.004	0.004	0.000	0.000	0.000	0.000
28	A	71	SER	0	-0.016	-0.003	30.905	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	72	ALA	0	0.008	0.016	27.296	0.012	0.012	0.000	0.000	0.000	0.000
30	A	73	PHE	0	0.030	-0.003	24.589	-0.015	-0.015	0.000	0.000	0.000	0.000
31	A	74	ILE	0	0.009	-0.010	21.480	0.030	0.030	0.000	0.000	0.000	0.000
32	A	75	LEU	0	0.001	0.015	18.633	-0.028	-0.028	0.000	0.000	0.000	0.000
33	A	76	GLU	-1	-0.924	-0.974	19.572	0.179	0.179	0.000	0.000	0.000	0.000
34	A	77	ALA	0	0.002	-0.001	16.351	-0.033	-0.033	0.000	0.000	0.000	0.000
35	A	78	MET	0	-0.015	0.013	17.919	0.020	0.020	0.000	0.000	0.000	0.000
36	A	79	VAL	0	0.003	-0.003	14.382	-0.031	-0.031	0.000	0.000	0.000	0.000
37	A	80	ASN	0	-0.010	0.018	16.641	0.047	0.047	0.000	0.000	0.000	0.000
38	A	81	VAL	0	0.003	-0.003	12.360	-0.039	-0.039	0.000	0.000	0.000	0.000
39	A	82	ILE	0	0.015	0.003	13.197	0.023	0.023	0.000	0.000	0.000	0.000
40	A	83	SER	0	0.018	-0.002	11.158	-0.124	-0.124	0.000	0.000	0.000	0.000
41	A	84	GLY	0	0.032	0.021	12.774	0.056	0.056	0.000	0.000	0.000	0.000
42	A	85	PRO	0	0.004	-0.003	14.499	0.049	0.049	0.000	0.000	0.000	0.000
43	A	86	LYS	1	0.960	0.990	16.533	0.282	0.282	0.000	0.000	0.000	0.000
44	A	87	VAL	0	0.024	0.008	16.322	-0.039	-0.039	0.000	0.000	0.000	0.000
45	A	88	LEU	0	-0.083	-0.046	12.747	0.024	0.024	0.000	0.000	0.000	0.000
46	A	89	MET	0	0.004	0.009	16.698	0.056	0.056	0.000	0.000	0.000	0.000
47	A	90	LYS	1	0.948	0.970	18.330	0.055	0.055	0.000	0.000	0.000	0.000
48	A	91	GLN	0	-0.016	-0.009	20.490	0.001	0.001	0.000	0.000	0.000	0.000
49	A	92	ILE	0	0.021	0.009	17.483	0.016	0.016	0.000	0.000	0.000	0.000
50	A	93	PRO	0	0.027	0.012	18.372	0.001	0.001	0.000	0.000	0.000	0.000
51	A	94	ILE	0	-0.030	-0.019	13.068	0.039	0.039	0.000	0.000	0.000	0.000
52	A	95	TRP	0	0.004	0.000	17.133	-0.014	-0.014	0.000	0.000	0.000	0.000
53	A	96	LEU	0	-0.030	-0.017	14.151	0.070	0.070	0.000	0.000	0.000	0.000
54	A	97	PRO	0	0.021	0.024	17.732	-0.041	-0.041	0.000	0.000	0.000	0.000
55	A	98	LEU	0	0.032	0.021	18.884	0.040	0.040	0.000	0.000	0.000	0.000
56	A	99	GLY	0	0.008	-0.001	20.725	0.023	0.023	0.000	0.000	0.000	0.000
57	A	100	VAL	0	-0.002	-0.007	23.581	-0.019	-0.019	0.000	0.000	0.000	0.000
58	A	101	ALA	0	-0.023	-0.010	27.213	0.008	0.008	0.000	0.000	0.000	0.000
59	A	102	ASP	-1	-0.772	-0.853	29.200	0.138	0.138	0.000	0.000	0.000	0.000
60	A	103	GLN	0	-0.019	-0.029	32.246	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	104	LYS	1	0.818	0.915	34.456	-0.138	-0.138	0.000	0.000	0.000	0.000
62	A	105	THR	0	-0.014	0.012	31.078	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	106	TYR	0	-0.041	-0.053	28.968	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	107	SER	0	0.051	0.035	32.595	0.005	0.005	0.000	0.000	0.000	0.000
65	A	108	PHE	0	0.074	0.014	31.024	0.005	0.005	0.000	0.000	0.000	0.000
66	A	109	ASP	-1	-0.821	-0.905	31.819	0.077	0.077	0.000	0.000	0.000	0.000
67	A	110	SER	0	-0.035	-0.021	31.672	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	111	THR	0	-0.013	0.008	26.704	0.007	0.007	0.000	0.000	0.000	0.000
69	A	112	THR	0	0.022	0.007	27.307	0.008	0.008	0.000	0.000	0.000	0.000
70	A	113	ALA	0	-0.008	-0.003	28.108	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	114	ALA	0	-0.010	0.001	25.688	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	115	ILE	0	0.004	0.012	22.689	0.003	0.003	0.000	0.000	0.000	0.000
73	A	116	MET	0	0.033	0.025	23.615	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	117	LEU	0	-0.045	0.000	26.014	-0.014	-0.014	0.000	0.000	0.000	0.000
75	A	118	ALA	0	-0.007	-0.001	21.469	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	119	SER	0	-0.041	-0.013	19.460	0.001	0.001	0.000	0.000	0.000	0.000
77	A	120	TYR	0	-0.028	-0.045	16.285	0.030	0.030	0.000	0.000	0.000	0.000
78	A	121	THR	0	-0.006	0.011	11.870	-0.010	-0.010	0.000	0.000	0.000	0.000
79	A	122	ILE	0	0.040	0.018	10.551	0.117	0.117	0.000	0.000	0.000	0.000
80	A	123	THR	0	0.016	-0.002	4.627	-0.285	-0.269	-0.001	-0.003	-0.011	0.000
81	A	124	HIS	1	0.859	0.961	5.592	-0.495	-0.495	0.000	0.000	0.000	0.000
82	A	125	PHE	0	-0.021	-0.004	1.867	0.031	-6.152	21.169	-10.846	-4.140	-0.001
83	A	126	GLY	0	0.032	0.014	2.452	5.685	0.528	1.747	4.754	-1.344	-0.003
84	A	127	LYS	1	0.924	0.973	3.701	-5.494	-5.114	0.029	-0.004	-0.404	0.001
85	A	128	ALA	0	0.056	0.026	5.038	-0.781	-0.789	-0.001	-0.007	0.016	0.000
86	A	129	THR	0	-0.038	-0.024	8.053	-0.289	-0.289	0.000	0.000	0.000	0.000
87	A	130	ASN	0	-0.015	-0.005	8.814	0.282	0.282	0.000	0.000	0.000	0.000
88	A	131	PRO	0	0.007	0.029	6.531	0.568	0.568	0.000	0.000	0.000	0.000
89	A	132	LEU	0	0.008	-0.005	5.784	-0.843	-0.843	0.000	0.000	0.000	0.000
90	A	133	VAL	0	-0.010	-0.006	6.310	0.446	0.446	0.000	0.000	0.000	0.000
91	A	134	ARG	1	0.882	0.931	7.380	-1.031	-1.031	0.000	0.000	0.000	0.000
92	A	135	VAL	0	0.052	0.040	9.031	-0.185	-0.185	0.000	0.000	0.000	0.000
93	A	136	ASN	0	0.014	-0.005	10.078	0.137	0.137	0.000	0.000	0.000	0.000
94	A	137	ARG	1	0.896	0.949	13.159	-0.198	-0.198	0.000	0.000	0.000	0.000
95	A	138	LEU	0	-0.052	-0.033	14.856	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	139	GLY	0	-0.001	0.002	18.029	0.000	0.000	0.000	0.000	0.000	0.000
97	A	140	PRO	0	-0.009	-0.015	20.134	0.020	0.020	0.000	0.000	0.000	0.000
98	A	141	GLY	0	0.041	0.036	21.543	0.006	0.006	0.000	0.000	0.000	0.000
99	A	142	ILE	0	-0.067	-0.044	22.058	-0.020	-0.020	0.000	0.000	0.000	0.000
100	A	143	PRO	0	0.024	0.008	24.949	0.020	0.020	0.000	0.000	0.000	0.000
101	A	144	ASP	-1	-0.840	-0.923	26.135	0.159	0.159	0.000	0.000	0.000	0.000
102	A	145	HIS	0	-0.013	0.002	24.393	0.012	0.012	0.000	0.000	0.000	0.000
103	A	146	PRO	0	0.033	0.008	24.712	0.024	0.024	0.000	0.000	0.000	0.000
104	A	147	LEU	0	-0.001	0.014	22.217	0.027	0.027	0.000	0.000	0.000	0.000
105	A	148	ARG	1	0.947	0.935	16.758	-0.496	-0.496	0.000	0.000	0.000	0.000
106	A	149	LEU	0	-0.023	0.014	15.712	0.007	0.007	0.000	0.000	0.000	0.000
107	A	150	LEU	0	-0.003	-0.009	18.230	-0.015	-0.015	0.000	0.000	0.000	0.000
108	A	151	ARG	1	0.894	0.985	21.221	-0.305	-0.305	0.000	0.000	0.000	0.000
109	A	152	ILE	0	-0.044	-0.034	15.694	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	153	GLY	0	0.044	0.034	16.840	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	154	ASN	0	-0.117	-0.073	11.740	0.085	0.085	0.000	0.000	0.000	0.000
112	A	155	GLN	0	0.032	0.014	12.841	-0.037	-0.037	0.000	0.000	0.000	0.000
113	A	156	ALA	0	-0.011	-0.007	9.521	0.061	0.061	0.000	0.000	0.000	0.000
114	A	157	PHE	0	0.053	0.031	10.837	-0.109	-0.109	0.000	0.000	0.000	0.000
115	A	158	LEU	0	0.044	0.023	10.513	0.310	0.310	0.000	0.000	0.000	0.000
116	A	159	GLN	0	0.045	0.002	9.331	0.067	0.067	0.000	0.000	0.000	0.000
117	A	160	GLU	-1	-0.956	-0.983	11.371	0.545	0.545	0.000	0.000	0.000	0.000
118	A	161	PHE	0	0.024	0.008	14.424	-0.092	-0.092	0.000	0.000	0.000	0.000
119	A	162	VAL	0	-0.042	-0.023	12.723	-0.080	-0.080	0.000	0.000	0.000	0.000
120	A	163	LEU	0	-0.036	-0.015	11.284	-0.064	-0.064	0.000	0.000	0.000	0.000
121	A	164	PRO	0	-0.003	0.006	15.465	0.021	0.021	0.000	0.000	0.000	0.000
122	A	165	PRO	0	0.005	0.016	16.855	0.023	0.023	0.000	0.000	0.000	0.000
123	A	166	VAL	0	-0.009	-0.009	16.856	-0.047	-0.047	0.000	0.000	0.000	0.000
124	A	167	GLN	0	-0.015	-0.023	15.677	0.050	0.050	0.000	0.000	0.000	0.000
125	A	168	LEU	0	0.004	0.004	12.073	-0.047	-0.047	0.000	0.000	0.000	0.000
126	A	169	PRO	0	-0.015	0.008	10.463	0.050	0.050	0.000	0.000	0.000	0.000
127	A	170	GLN	0	0.039	0.011	5.689	0.289	0.289	0.000	0.000	0.000	0.000
128	A	171	TYR	0	-0.015	-0.015	2.365	0.215	1.151	0.445	-0.547	-0.835	-0.003
129	A	172	PHE	0	-0.046	-0.026	6.358	0.366	0.366	0.000	0.000	0.000	0.000
130	A	173	THR	0	0.026	0.020	7.489	-0.116	-0.116	0.000	0.000	0.000	0.000
131	A	174	PHE	0	0.010	-0.015	8.929	0.195	0.195	0.000	0.000	0.000	0.000
132	A	175	ASP	-1	-0.843	-0.907	12.108	-0.271	-0.271	0.000	0.000	0.000	0.000
133	A	176	LEU	0	-0.046	-0.023	15.311	0.060	0.060	0.000	0.000	0.000	0.000
134	A	177	THR	0	0.005	-0.005	16.852	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	178	ALA	0	0.006	0.000	20.147	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	179	LEU	0	0.003	0.003	18.404	0.018	0.018	0.000	0.000	0.000	0.000
137	A	180	LYS	1	0.906	0.970	21.396	-0.111	-0.111	0.000	0.000	0.000	0.000
138	A	181	LEU	0	0.002	0.006	23.121	0.025	0.025	0.000	0.000	0.000	0.000
139	A	182	ILE	0	0.000	-0.003	24.703	-0.014	-0.014	0.000	0.000	0.000	0.000
140	A	183	THR	0	-0.011	-0.013	26.300	0.018	0.018	0.000	0.000	0.000	0.000
141	A	184	GLN	0	-0.015	-0.006	28.995	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	185	PRO	0	0.039	0.032	31.497	0.009	0.009	0.000	0.000	0.000	0.000
143	A	186	LEU	0	-0.016	-0.014	30.346	0.004	0.004	0.000	0.000	0.000	0.000
144	A	187	PRO	0	0.015	0.005	34.602	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	188	ALA	0	0.049	0.027	37.609	0.003	0.003	0.000	0.000	0.000	0.000
146	A	189	ALA	0	-0.030	0.001	40.067	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	190	THR	0	-0.014	-0.020	33.561	0.009	0.009	0.000	0.000	0.000	0.000
148	A	191	TRP	0	-0.007	-0.011	35.473	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	192	THR	0	-0.017	-0.034	32.053	0.008	0.008	0.000	0.000	0.000	0.000
150	A	193	ASP	-1	-0.775	-0.873	32.860	0.159	0.159	0.000	0.000	0.000	0.000
151	A	194	ASP	-1	-0.835	-0.895	34.813	0.112	0.112	0.000	0.000	0.000	0.000
152	A	195	THR	0	-0.070	-0.053	35.728	0.000	0.000	0.000	0.000	0.000	0.000
153	A	196	PRO	0	0.005	0.024	34.641	0.001	0.001	0.000	0.000	0.000	0.000
154	A	197	THR	0	0.037	0.002	29.369	0.004	0.004	0.000	0.000	0.000	0.000
155	A	198	GLY	0	-0.018	-0.014	31.181	-0.013	-0.013	0.000	0.000	0.000	0.000
156	A	199	SER	0	-0.075	-0.054	27.399	0.014	0.014	0.000	0.000	0.000	0.000
157	A	200	ASN	0	-0.132	-0.070	28.742	-0.020	-0.020	0.000	0.000	0.000	0.000
158	A	201	GLY	0	0.079	0.033	30.115	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	202	ALA	0	-0.036	-0.010	30.151	0.008	0.008	0.000	0.000	0.000	0.000
160	A	203	LEU	0	-0.002	0.003	30.798	0.012	0.012	0.000	0.000	0.000	0.000
161	A	204	ARG	1	0.858	0.897	30.296	-0.205	-0.205	0.000	0.000	0.000	0.000
162	A	205	PRO	0	0.017	0.029	30.787	0.016	0.016	0.000	0.000	0.000	0.000
163	A	206	GLY	0	0.027	0.006	29.413	0.001	0.001	0.000	0.000	0.000	0.000
164	A	207	ILE	0	-0.005	0.002	29.783	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	208	SER	0	-0.020	-0.001	26.480	0.024	0.024	0.000	0.000	0.000	0.000
166	A	209	PHE	0	0.052	0.019	25.560	-0.015	-0.015	0.000	0.000	0.000	0.000
167	A	210	HIS	0	0.113	0.044	22.304	0.023	0.023	0.000	0.000	0.000	0.000
168	A	211	PRO	0	0.010	0.007	23.235	0.022	0.022	0.000	0.000	0.000	0.000
169	A	212	LYS	1	0.879	0.939	18.548	-0.460	-0.460	0.000	0.000	0.000	0.000
170	A	213	LEU	0	-0.054	-0.009	19.005	0.066	0.066	0.000	0.000	0.000	0.000
171	A	214	ARG	1	0.881	0.939	16.571	-0.677	-0.677	0.000	0.000	0.000	0.000
172	A	215	PRO	0	0.001	-0.001	21.840	-0.016	-0.016	0.000	0.000	0.000	0.000
173	A	216	ILE	0	0.024	0.012	25.061	0.012	0.012	0.000	0.000	0.000	0.000
174	A	217	LEU	0	-0.023	-0.020	26.808	-0.016	-0.016	0.000	0.000	0.000	0.000
175	A	218	LEU	0	0.005	0.006	29.455	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	219	PRO	0	-0.011	0.004	33.124	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	220	ASN	0	-0.035	-0.036	34.671	-0.016	-0.016	0.000	0.000	0.000	0.000
178	A	221	LYS	1	0.865	0.956	36.431	-0.109	-0.109	0.000	0.000	0.000	0.000
179	A	222	SER	0	-0.027	-0.071	39.161	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	223	GLY	0	0.060	0.032	41.843	0.000	0.000	0.000	0.000	0.000	0.000
181	A	224	LYS	1	0.849	0.910	45.425	-0.083	-0.083	0.000	0.000	0.000	0.000
182	A	225	LYS	1	0.876	0.944	44.304	-0.095	-0.095	0.000	0.000	0.000	0.000
183	A	226	GLY	0	0.115	0.046	40.432	0.002	0.002	0.000	0.000	0.000	0.000
184	A	227	ASN	0	-0.029	0.001	38.152	0.003	0.003	0.000	0.000	0.000	0.000
185	A	228	SER	0	0.051	0.018	35.348	0.002	0.002	0.000	0.000	0.000	0.000
186	A	229	ALA	0	0.020	0.032	37.119	0.003	0.003	0.000	0.000	0.000	0.000
187	A	230	ASP	-1	-0.789	-0.875	40.587	0.102	0.102	0.000	0.000	0.000	0.000
188	A	231	LEU	0	0.007	0.014	34.654	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	232	THR	0	-0.026	-0.026	35.954	0.004	0.004	0.000	0.000	0.000	0.000
190	A	233	SER	0	-0.017	0.003	38.773	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	234	PRO	0	0.055	0.016	42.064	0.004	0.004	0.000	0.000	0.000	0.000
192	A	235	GLU	-1	-0.925	-0.950	44.071	0.095	0.095	0.000	0.000	0.000	0.000
193	A	236	LYS	1	0.790	0.906	40.141	-0.119	-0.119	0.000	0.000	0.000	0.000
194	A	237	ILE	0	0.006	0.006	38.412	0.005	0.005	0.000	0.000	0.000	0.000
195	A	238	GLN	0	0.009	0.002	40.481	0.004	0.004	0.000	0.000	0.000	0.000
196	A	239	ALA	0	0.003	0.002	42.728	0.000	0.000	0.000	0.000	0.000	0.000
197	A	240	ILE	0	0.000	-0.009	36.467	0.001	0.001	0.000	0.000	0.000	0.000
198	A	241	MET	0	-0.008	-0.009	37.551	0.006	0.006	0.000	0.000	0.000	0.000
199	A	242	THR	0	-0.033	-0.007	40.391	0.000	0.000	0.000	0.000	0.000	0.000
200	A	243	SER	0	-0.008	-0.017	40.988	0.000	0.000	0.000	0.000	0.000	0.000
201	A	244	LEU	0	-0.004	0.008	35.072	0.001	0.001	0.000	0.000	0.000	0.000
202	A	245	GLN	0	-0.049	-0.022	38.692	0.004	0.004	0.000	0.000	0.000	0.000
203	A	246	ASP	-1	-0.929	-0.966	41.025	0.109	0.109	0.000	0.000	0.000	0.000
204	A	247	PHE	0	-0.076	-0.040	34.963	0.001	0.001	0.000	0.000	0.000	0.000
205	A	248	LYS	1	0.906	0.966	37.510	-0.121	-0.121	0.000	0.000	0.000	0.000
206	A	249	ILE	0	-0.015	0.006	30.834	0.002	0.002	0.000	0.000	0.000	0.000
207	A	250	VAL	0	-0.026	-0.014	34.256	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	251	PRO	0	-0.001	-0.025	32.826	0.011	0.011	0.000	0.000	0.000	0.000
209	A	252	ILE	0	-0.022	0.007	31.916	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	253	ASP	-1	-0.808	-0.928	30.951	0.130	0.130	0.000	0.000	0.000	0.000
211	A	254	PRO	0	0.013	-0.006	30.270	0.013	0.013	0.000	0.000	0.000	0.000
212	A	255	THR	0	-0.065	-0.021	29.436	0.008	0.008	0.000	0.000	0.000	0.000
213	A	256	LYS	1	0.891	0.963	27.022	-0.132	-0.132	0.000	0.000	0.000	0.000
214	A	257	ASN	0	-0.055	-0.026	24.070	0.000	0.000	0.000	0.000	0.000	0.000
215	A	258	ILE	0	-0.003	0.007	25.992	0.023	0.023	0.000	0.000	0.000	0.000
216	A	259	MET	0	0.036	0.017	28.331	-0.022	-0.022	0.000	0.000	0.000	0.000
217	A	260	GLY	0	0.036	-0.003	30.209	0.004	0.004	0.000	0.000	0.000	0.000
218	A	261	ILE	0	-0.007	0.007	29.717	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	262	GLU	-1	-0.888	-0.963	33.647	0.123	0.123	0.000	0.000	0.000	0.000
220	A	263	VAL	0	0.002	-0.004	36.320	0.003	0.003	0.000	0.000	0.000	0.000
221	A	264	PRO	0	0.044	0.030	39.030	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	265	GLU	-1	-0.847	-0.946	42.455	0.094	0.094	0.000	0.000	0.000	0.000
223	A	266	THR	0	-0.032	-0.024	44.491	0.001	0.001	0.000	0.000	0.000	0.000
224	A	267	LEU	0	0.024	0.024	38.581	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	268	VAL	0	0.054	0.033	39.785	0.001	0.001	0.000	0.000	0.000	0.000
226	A	269	LEU	0	-0.026	-0.010	41.686	0.000	0.000	0.000	0.000	0.000	0.000
227	A	270	LYS	1	0.905	0.956	43.618	-0.096	-0.096	0.000	0.000	0.000	0.000
228	A	271	LEU	0	0.008	0.006	37.273	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	272	THR	0	-0.053	-0.039	38.949	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	273	GLY	0	-0.008	0.003	41.479	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	281	GLY	0	0.002	-0.013	43.695	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	282	GLN	0	-0.027	-0.015	40.486	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	283	PRO	0	-0.024	0.000	39.772	0.005	0.005	0.000	0.000	0.000	0.000
234	A	284	ILE	0	0.041	0.027	34.388	0.005	0.005	0.000	0.000	0.000	0.000
235	A	285	ILE	0	0.002	0.012	30.296	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	286	PRO	0	0.006	0.009	29.797	0.008	0.008	0.000	0.000	0.000	0.000
237	A	287	VAL	0	0.012	-0.005	25.463	0.016	0.016	0.000	0.000	0.000	0.000
238	A	288	LEU	0	-0.041	-0.011	23.404	-0.009	-0.009	0.000	0.000	0.000	0.000
239	A	289	LEU	0	0.013	0.002	22.199	0.038	0.038	0.000	0.000	0.000	0.000
240	A	290	PRO	0	-0.016	-0.014	17.751	-0.012	-0.012	0.000	0.000	0.000	0.000
241	A	291	LYS	1	0.985	0.989	19.527	-0.246	-0.246	0.000	0.000	0.000	0.000
242	A	292	TYR	0	-0.044	-0.033	18.444	-0.059	-0.059	0.000	0.000	0.000	0.000
243	A	293	ILE	0	0.037	0.035	20.005	0.042	0.042	0.000	0.000	0.000	0.000
244	A	294	GLY	0	-0.032	-0.017	21.773	-0.008	-0.008	0.000	0.000	0.000	0.000
245	A	295	LEU	0	-0.061	-0.031	24.987	-0.018	-0.018	0.000	0.000	0.000	0.000
246	A	296	ASP	-1	-0.819	-0.944	26.437	0.288	0.288	0.000	0.000	0.000	0.000
247	A	297	PRO	0	-0.048	-0.006	29.040	-0.009	-0.009	0.000	0.000	0.000	0.000
248	A	298	VAL	0	0.030	-0.017	29.496	-0.012	-0.012	0.000	0.000	0.000	0.000
249	A	299	ALA	0	-0.010	0.043	31.674	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	300	PRO	0	0.006	-0.017	34.928	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	301	GLY	0	-0.089	-0.028	32.252	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	302	ASP	-1	-0.910	-0.957	32.045	0.181	0.181	0.000	0.000	0.000	0.000
253	A	303	LEU	0	-0.016	0.000	31.691	0.019	0.019	0.000	0.000	0.000	0.000
254	A	304	THR	0	-0.010	-0.005	30.176	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	305	MET	0	0.007	0.007	31.429	0.007	0.007	0.000	0.000	0.000	0.000
256	A	306	VAL	0	-0.030	-0.016	27.522	0.002	0.002	0.000	0.000	0.000	0.000
257	A	307	ILE	0	-0.001	0.001	30.702	-0.009	-0.009	0.000	0.000	0.000	0.000
258	A	308	THR	0	-0.052	-0.038	26.548	0.013	0.013	0.000	0.000	0.000	0.000
259	A	309	GLN	0	0.015	-0.012	26.870	-0.038	-0.038	0.000	0.000	0.000	0.000
260	A	310	ASP	-1	-0.753	-0.839	25.602	0.237	0.237	0.000	0.000	0.000	0.000
261	A	311	CYS	0	-0.041	-0.011	23.954	0.037	0.037	0.000	0.000	0.000	0.000
262	A	312	ASP	-1	-0.929	-0.960	23.277	0.250	0.250	0.000	0.000	0.000	0.000
263	A	313	THR	0	-0.030	-0.031	24.241	0.022	0.022	0.000	0.000	0.000	0.000
264	A	314	CYM	-1	-0.859	-0.881	21.264	0.414	0.414	0.000	0.000	0.000	0.000
265	A	315	HIS	0	-0.009	-0.004	23.932	-0.006	-0.006	0.000	0.000	0.000	0.000
266	A	316	SER	0	-0.014	-0.028	19.577	0.001	0.001	0.000	0.000	0.000	0.000
267	A	317	PRO	0	0.113	0.056	19.766	0.062	0.062	0.000	0.000	0.000	0.000
268	A	318	ALA	0	0.021	0.011	17.321	0.035	0.035	0.000	0.000	0.000	0.000
269	A	319	SER	0	-0.052	-0.031	15.479	0.115	0.115	0.000	0.000	0.000	0.000
270	A	320	LEU	0	-0.080	-0.041	10.259	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	321	PRO	0	0.003	0.012	13.134	0.071	0.071	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:44:GLY)