FMO DATABASE

FMODB ID: 76ZQK

Calculation Name: 2APJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name: o-benzylsulfonyl-serine

ligand 3-letter code: SEB

PDB ID: 2APJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q8L9J9

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	244
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3172599.793267
FMO2-HF: Nuclear repulsion	3077425.201955
FMO2-HF: Total energy	-95174.591312
FMO2-MP2: Total energy	-95449.344179

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:17:SER)

Summations of interaction energy for fragment #1(A:17:SER)

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.
-0.779	0.495	-0.012	-0.514	-0.747	0.002

Interaction energy analysis for fragmet #1(A:17:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.031 / q_NPA : -0.032

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	19	ILE	0	0.025	0.008	3.879	-1.161	0.024	-0.011	-0.512	-0.662	0.002
4	A	20	PRO	0	0.006	0.000	6.310	0.487	0.487	0.000	0.000	0.000	0.000
5	A	21	PRO	0	-0.001	0.005	8.370	0.013	0.013	0.000	0.000	0.000	0.000
6	A	22	ASN	0	-0.006	-0.028	11.559	0.102	0.102	0.000	0.000	0.000	0.000
7	A	23	GLN	0	-0.015	-0.002	15.139	0.072	0.072	0.000	0.000	0.000	0.000
8	A	24	ILE	0	0.008	0.009	14.222	0.015	0.015	0.000	0.000	0.000	0.000
9	A	25	PHE	0	0.014	-0.002	16.893	-0.004	-0.004	0.000	0.000	0.000	0.000
10	A	26	ILE	0	0.017	0.009	18.323	0.035	0.035	0.000	0.000	0.000	0.000
11	A	27	LEU	0	-0.004	0.006	18.530	-0.018	-0.018	0.000	0.000	0.000	0.000
12	A	28	SER	0	0.019	-0.033	21.655	0.028	0.028	0.000	0.000	0.000	0.000
13	A	29	GLY	0	0.059	0.034	24.576	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	30	GLN	0	0.082	0.017	27.366	0.009	0.009	0.000	0.000	0.000	0.000
15	A	31	SEB	0	0.057	0.030	27.544	0.014	0.014	0.000	0.000	0.000	0.000
16	A	32	ASN	0	-0.075	-0.042	27.587	0.010	0.010	0.000	0.000	0.000	0.000
17	A	33	MET	0	0.021	0.036	23.747	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	34	ALA	0	-0.043	-0.029	23.190	0.012	0.012	0.000	0.000	0.000	0.000
19	A	35	GLY	0	0.046	0.030	22.587	0.022	0.022	0.000	0.000	0.000	0.000
20	A	36	ARG	1	0.775	0.859	24.767	-0.177	-0.177	0.000	0.000	0.000	0.000
21	A	37	GLY	0	0.031	0.027	26.990	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	38	GLY	0	0.063	0.017	26.923	0.015	0.015	0.000	0.000	0.000	0.000
23	A	39	VAL	0	-0.084	-0.015	27.081	0.005	0.005	0.000	0.000	0.000	0.000
24	A	40	PHE	0	0.009	0.001	29.532	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	41	LYS	1	0.901	0.963	32.045	-0.090	-0.090	0.000	0.000	0.000	0.000
26	A	42	ASP	-1	-0.761	-0.865	32.687	0.113	0.113	0.000	0.000	0.000	0.000
27	A	43	HIS	0	-0.040	-0.046	34.660	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	44	HIS	0	0.006	0.018	36.123	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	45	ASN	0	-0.071	-0.054	33.895	0.007	0.007	0.000	0.000	0.000	0.000
30	A	46	ASN	0	-0.015	-0.014	36.539	0.002	0.002	0.000	0.000	0.000	0.000
31	A	47	ARG	1	0.928	0.971	29.098	-0.157	-0.157	0.000	0.000	0.000	0.000
32	A	48	TRP	0	0.013	0.007	30.818	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	49	VAL	0	-0.021	-0.024	26.948	0.015	0.015	0.000	0.000	0.000	0.000
34	A	50	TRP	0	0.004	0.030	19.991	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	51	ASP	-1	-0.824	-0.939	26.144	0.142	0.142	0.000	0.000	0.000	0.000
36	A	52	LYS	1	0.897	0.942	21.038	-0.233	-0.233	0.000	0.000	0.000	0.000
37	A	53	ILE	0	-0.022	0.006	23.637	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	54	LEU	0	-0.010	-0.020	18.663	0.011	0.011	0.000	0.000	0.000	0.000
39	A	55	PRO	0	0.026	0.023	23.295	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	56	PRO	0	0.014	0.013	22.475	0.013	0.013	0.000	0.000	0.000	0.000
41	A	57	GLU	-1	-0.852	-0.940	21.713	0.029	0.029	0.000	0.000	0.000	0.000
42	A	58	CYS	0	-0.075	-0.044	20.529	0.001	0.001	0.000	0.000	0.000	0.000
43	A	59	ALA	0	0.012	0.015	18.241	0.040	0.040	0.000	0.000	0.000	0.000
44	A	60	PRO	0	0.011	0.016	12.806	-0.022	-0.022	0.000	0.000	0.000	0.000
45	A	61	ASN	0	0.042	0.006	12.902	-0.134	-0.134	0.000	0.000	0.000	0.000
46	A	62	SER	0	0.068	0.041	8.157	0.106	0.106	0.000	0.000	0.000	0.000
47	A	63	SER	0	-0.055	-0.017	9.208	-0.273	-0.273	0.000	0.000	0.000	0.000
48	A	64	ILE	0	-0.036	-0.022	11.579	0.007	0.007	0.000	0.000	0.000	0.000
49	A	65	LEU	0	0.004	0.015	7.140	0.176	0.176	0.000	0.000	0.000	0.000
50	A	66	ARG	1	0.695	0.800	9.606	-0.808	-0.808	0.000	0.000	0.000	0.000
51	A	67	LEU	0	-0.012	0.010	9.698	0.154	0.154	0.000	0.000	0.000	0.000
52	A	68	SER	0	0.017	-0.013	10.599	-0.075	-0.075	0.000	0.000	0.000	0.000
53	A	69	ALA	0	0.021	0.006	12.285	-0.078	-0.078	0.000	0.000	0.000	0.000
54	A	70	ASP	-1	-0.862	-0.879	12.079	1.053	1.053	0.000	0.000	0.000	0.000
55	A	71	LEU	0	-0.048	-0.035	12.103	0.079	0.079	0.000	0.000	0.000	0.000
56	A	72	ARG	1	0.794	0.877	6.811	-1.709	-1.709	0.000	0.000	0.000	0.000
57	A	73	TRP	0	0.009	0.006	6.116	-0.213	-0.213	0.000	0.000	0.000	0.000
58	A	74	GLU	-1	-0.791	-0.876	4.881	2.018	2.107	-0.001	-0.002	-0.085	0.000
59	A	75	GLU	-1	-0.824	-0.920	6.559	0.033	0.033	0.000	0.000	0.000	0.000
60	A	76	ALA	0	-0.060	-0.018	8.565	0.048	0.048	0.000	0.000	0.000	0.000
61	A	77	HIS	0	-0.021	-0.034	10.985	-0.150	-0.150	0.000	0.000	0.000	0.000
62	A	78	GLU	-1	-0.786	-0.903	14.888	0.239	0.239	0.000	0.000	0.000	0.000
63	A	79	PRO	0	-0.060	-0.025	18.171	0.017	0.017	0.000	0.000	0.000	0.000
64	A	80	LEU	0	0.031	0.014	15.438	0.047	0.047	0.000	0.000	0.000	0.000
65	A	81	HIS	0	0.033	0.017	17.137	0.030	0.030	0.000	0.000	0.000	0.000
66	A	82	VAL	0	0.004	0.013	18.067	-0.017	-0.017	0.000	0.000	0.000	0.000
67	A	83	ASP	-1	-0.769	-0.848	14.876	0.603	0.603	0.000	0.000	0.000	0.000
68	A	84	ILE	0	-0.041	-0.008	16.836	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	85	ASP	-1	-0.714	-0.832	20.262	0.172	0.172	0.000	0.000	0.000	0.000
70	A	86	THR	0	-0.027	-0.007	21.543	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	87	GLY	0	0.016	-0.001	23.913	-0.020	-0.020	0.000	0.000	0.000	0.000
72	A	88	LYS	1	0.780	0.880	26.179	-0.216	-0.216	0.000	0.000	0.000	0.000
73	A	89	VAL	0	-0.030	-0.004	25.573	0.018	0.018	0.000	0.000	0.000	0.000
74	A	90	CYS	0	-0.033	0.000	22.439	-0.015	-0.015	0.000	0.000	0.000	0.000
75	A	91	GLY	0	0.027	-0.019	23.910	0.004	0.004	0.000	0.000	0.000	0.000
76	A	92	VAL	0	-0.001	0.019	22.620	0.012	0.012	0.000	0.000	0.000	0.000
77	A	93	GLY	0	0.058	0.014	22.408	-0.016	-0.016	0.000	0.000	0.000	0.000
78	A	94	PRO	0	-0.003	0.011	23.445	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	95	GLY	0	0.002	0.000	19.987	-0.017	-0.017	0.000	0.000	0.000	0.000
80	A	96	MET	0	0.032	0.016	14.922	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	97	ALA	0	-0.002	0.011	19.150	-0.028	-0.028	0.000	0.000	0.000	0.000
82	A	98	PHE	0	-0.048	-0.014	20.311	-0.022	-0.022	0.000	0.000	0.000	0.000
83	A	99	ALA	0	0.014	0.003	17.011	-0.024	-0.024	0.000	0.000	0.000	0.000
84	A	100	ASN	0	-0.021	-0.027	18.077	-0.067	-0.067	0.000	0.000	0.000	0.000
85	A	101	ALA	0	-0.020	0.003	19.931	-0.027	-0.027	0.000	0.000	0.000	0.000
86	A	102	VAL	0	-0.009	-0.010	20.350	-0.018	-0.018	0.000	0.000	0.000	0.000
87	A	103	LYS	1	0.795	0.891	15.697	0.349	0.349	0.000	0.000	0.000	0.000
88	A	104	ASN	0	-0.009	-0.009	19.399	-0.045	-0.045	0.000	0.000	0.000	0.000
89	A	105	ARG	1	0.932	0.970	22.116	0.044	0.044	0.000	0.000	0.000	0.000
90	A	106	LEU	0	-0.008	-0.003	20.362	0.001	0.001	0.000	0.000	0.000	0.000
91	A	107	GLU	-1	-0.976	-0.962	23.103	-0.148	-0.148	0.000	0.000	0.000	0.000
92	A	108	THR	0	-0.029	-0.029	20.319	-0.019	-0.019	0.000	0.000	0.000	0.000
93	A	109	ASP	-1	-0.938	-0.960	16.342	-0.560	-0.560	0.000	0.000	0.000	0.000
94	A	110	SER	0	0.018	-0.004	15.468	-0.032	-0.032	0.000	0.000	0.000	0.000
95	A	111	ALA	0	-0.002	0.026	15.405	-0.032	-0.032	0.000	0.000	0.000	0.000
96	A	112	VAL	0	0.001	0.006	10.191	0.003	0.003	0.000	0.000	0.000	0.000
97	A	113	ILE	0	0.023	0.010	13.617	0.042	0.042	0.000	0.000	0.000	0.000
98	A	114	GLY	0	0.034	0.003	12.441	0.009	0.009	0.000	0.000	0.000	0.000
99	A	115	LEU	0	-0.024	-0.007	13.370	0.001	0.001	0.000	0.000	0.000	0.000
100	A	116	VAL	0	0.030	0.000	14.070	0.081	0.081	0.000	0.000	0.000	0.000
101	A	117	PRO	0	0.001	0.027	15.111	-0.039	-0.039	0.000	0.000	0.000	0.000
102	A	118	CYS	0	-0.028	-0.021	18.260	0.032	0.032	0.000	0.000	0.000	0.000
103	A	119	ALA	0	0.015	0.029	21.212	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	120	SER	0	-0.009	-0.014	23.809	0.026	0.026	0.000	0.000	0.000	0.000
105	A	121	GLY	0	-0.008	-0.011	26.546	-0.017	-0.017	0.000	0.000	0.000	0.000
106	A	122	GLY	0	0.004	-0.012	29.186	0.005	0.005	0.000	0.000	0.000	0.000
107	A	123	THR	0	-0.054	0.007	29.755	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	124	ALA	0	0.010	-0.009	32.537	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	125	ILE	0	-0.034	-0.022	33.749	0.006	0.006	0.000	0.000	0.000	0.000
110	A	126	LYS	1	0.832	0.899	34.494	-0.081	-0.081	0.000	0.000	0.000	0.000
111	A	127	GLU	-1	-0.890	-0.947	32.342	0.128	0.128	0.000	0.000	0.000	0.000
112	A	128	TRP	0	-0.044	-0.046	25.508	0.013	0.013	0.000	0.000	0.000	0.000
113	A	129	GLU	-1	-0.783	-0.857	31.547	0.074	0.074	0.000	0.000	0.000	0.000
114	A	130	ARG	1	0.834	0.901	31.847	-0.077	-0.077	0.000	0.000	0.000	0.000
115	A	131	GLY	0	-0.011	0.001	31.430	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	132	SER	0	-0.075	-0.046	31.225	0.008	0.008	0.000	0.000	0.000	0.000
117	A	133	HIS	0	0.028	-0.006	25.820	0.003	0.003	0.000	0.000	0.000	0.000
118	A	134	LEU	0	-0.014	-0.005	26.490	0.018	0.018	0.000	0.000	0.000	0.000
119	A	135	TYR	0	-0.020	-0.030	25.851	0.008	0.008	0.000	0.000	0.000	0.000
120	A	136	GLU	-1	-0.810	-0.916	25.967	0.137	0.137	0.000	0.000	0.000	0.000
121	A	137	ARG	1	0.781	0.895	21.715	-0.246	-0.246	0.000	0.000	0.000	0.000
122	A	138	MET	0	0.023	0.033	21.497	0.020	0.020	0.000	0.000	0.000	0.000
123	A	139	VAL	0	0.051	0.034	21.626	0.003	0.003	0.000	0.000	0.000	0.000
124	A	140	LYS	1	0.879	0.929	18.935	-0.315	-0.315	0.000	0.000	0.000	0.000
125	A	141	ARG	1	0.781	0.841	14.901	-0.416	-0.416	0.000	0.000	0.000	0.000
126	A	142	THR	0	0.003	0.009	16.986	0.007	0.007	0.000	0.000	0.000	0.000
127	A	143	GLU	-1	-0.791	-0.882	18.086	0.091	0.091	0.000	0.000	0.000	0.000
128	A	144	GLU	-1	-0.861	-0.910	14.756	0.341	0.341	0.000	0.000	0.000	0.000
129	A	145	SER	0	-0.033	-0.026	13.449	-0.010	-0.010	0.000	0.000	0.000	0.000
130	A	146	ARG	1	0.859	0.893	13.928	-0.113	-0.113	0.000	0.000	0.000	0.000
131	A	147	LYS	1	0.805	0.898	13.908	-0.328	-0.328	0.000	0.000	0.000	0.000
132	A	148	CYS	0	-0.115	-0.032	10.096	-0.021	-0.021	0.000	0.000	0.000	0.000
133	A	149	GLY	0	0.019	0.013	11.798	-0.113	-0.113	0.000	0.000	0.000	0.000
134	A	150	GLY	0	-0.005	-0.002	14.183	-0.017	-0.017	0.000	0.000	0.000	0.000
135	A	151	GLU	-1	-0.837	-0.905	15.657	-0.059	-0.059	0.000	0.000	0.000	0.000
136	A	152	ILE	0	-0.021	-0.020	18.145	0.003	0.003	0.000	0.000	0.000	0.000
137	A	153	LYS	1	0.811	0.906	20.280	0.098	0.098	0.000	0.000	0.000	0.000
138	A	154	ALA	0	-0.013	-0.010	21.994	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	155	VAL	0	-0.018	-0.001	22.416	0.015	0.015	0.000	0.000	0.000	0.000
140	A	156	LEU	0	-0.012	0.003	22.724	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	157	TRP	0	-0.009	-0.016	25.278	0.019	0.019	0.000	0.000	0.000	0.000
142	A	158	TYR	0	0.062	0.010	28.054	-0.012	-0.012	0.000	0.000	0.000	0.000
143	A	159	GLN	0	-0.031	-0.011	29.577	0.007	0.007	0.000	0.000	0.000	0.000
144	A	160	GLY	0	0.083	0.045	32.119	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	161	GLU	-1	-0.812	-0.909	32.988	0.097	0.097	0.000	0.000	0.000	0.000
146	A	162	SER	0	-0.062	-0.049	35.176	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	163	ASP	-1	-0.757	-0.869	36.798	0.086	0.086	0.000	0.000	0.000	0.000
148	A	164	VAL	0	-0.013	0.000	39.593	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	165	LEU	0	-0.041	-0.020	39.990	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	166	ASP	-1	-0.849	-0.915	43.578	0.057	0.057	0.000	0.000	0.000	0.000
151	A	167	ILE	0	0.002	0.007	45.182	0.000	0.000	0.000	0.000	0.000	0.000
152	A	168	HIS	0	0.017	0.013	44.593	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	169	ASP	-1	-0.820	-0.886	41.385	0.073	0.073	0.000	0.000	0.000	0.000
154	A	170	ALA	0	-0.024	-0.022	42.175	0.000	0.000	0.000	0.000	0.000	0.000
155	A	171	GLU	-1	-0.895	-0.950	43.534	0.039	0.039	0.000	0.000	0.000	0.000
156	A	172	SER	0	-0.052	-0.032	43.043	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	173	TYR	0	-0.018	-0.026	34.462	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	174	GLY	0	0.038	0.015	39.131	0.001	0.001	0.000	0.000	0.000	0.000
159	A	175	ASN	0	-0.017	-0.011	39.876	0.002	0.002	0.000	0.000	0.000	0.000
160	A	176	ASN	0	0.046	0.016	37.795	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	177	MET	0	-0.004	0.016	31.462	0.005	0.005	0.000	0.000	0.000	0.000
162	A	178	ASP	-1	-0.938	-0.966	35.123	0.043	0.043	0.000	0.000	0.000	0.000
163	A	179	ARG	1	0.793	0.863	36.067	-0.066	-0.066	0.000	0.000	0.000	0.000
164	A	180	LEU	0	0.000	0.006	29.779	0.002	0.002	0.000	0.000	0.000	0.000
165	A	181	ILE	0	0.017	0.004	31.375	0.003	0.003	0.000	0.000	0.000	0.000
166	A	182	LYS	1	0.952	0.973	31.861	-0.044	-0.044	0.000	0.000	0.000	0.000
167	A	183	ASN	0	-0.031	-0.020	32.346	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	184	LEU	0	0.055	0.026	26.172	0.002	0.002	0.000	0.000	0.000	0.000
169	A	185	ARG	1	0.761	0.876	28.217	-0.029	-0.029	0.000	0.000	0.000	0.000
170	A	186	HIS	0	-0.064	-0.034	30.133	-0.010	-0.010	0.000	0.000	0.000	0.000
171	A	187	ASP	-1	-0.757	-0.818	28.151	0.085	0.085	0.000	0.000	0.000	0.000
172	A	188	LEU	0	-0.009	0.010	23.149	0.006	0.006	0.000	0.000	0.000	0.000
173	A	189	ASN	0	-0.028	-0.013	25.808	-0.012	-0.012	0.000	0.000	0.000	0.000
174	A	190	LEU	0	0.009	0.009	23.686	-0.011	-0.011	0.000	0.000	0.000	0.000
175	A	191	PRO	0	0.023	0.003	28.394	0.003	0.003	0.000	0.000	0.000	0.000
176	A	192	SER	0	-0.020	-0.011	30.612	0.002	0.002	0.000	0.000	0.000	0.000
177	A	193	LEU	0	0.026	0.025	24.362	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	194	PRO	0	0.021	0.014	26.400	0.007	0.007	0.000	0.000	0.000	0.000
179	A	195	ILE	0	-0.034	-0.004	27.007	0.009	0.009	0.000	0.000	0.000	0.000
180	A	196	ILE	0	0.006	0.001	26.644	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	197	GLN	0	-0.006	-0.005	28.744	0.014	0.014	0.000	0.000	0.000	0.000
182	A	198	VAL	0	-0.016	-0.014	29.968	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	199	ALA	0	0.000	0.003	32.826	0.004	0.004	0.000	0.000	0.000	0.000
184	A	200	ILE	0	-0.031	-0.010	34.474	0.000	0.000	0.000	0.000	0.000	0.000
185	A	201	ALA	0	0.001	0.004	35.510	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	202	SER	0	-0.072	-0.047	35.688	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	203	GLY	0	0.068	0.013	38.365	0.001	0.001	0.000	0.000	0.000	0.000
188	A	204	GLY	0	-0.021	0.005	39.747	0.000	0.000	0.000	0.000	0.000	0.000
189	A	205	GLY	0	0.042	0.010	43.423	0.001	0.001	0.000	0.000	0.000	0.000
190	A	206	TYR	0	0.011	-0.003	45.106	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	207	ILE	0	0.004	0.007	40.386	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	208	ASP	-1	-0.825	-0.929	42.350	0.041	0.041	0.000	0.000	0.000	0.000
193	A	209	LYS	1	0.836	0.925	44.642	-0.041	-0.041	0.000	0.000	0.000	0.000
194	A	210	VAL	0	0.017	0.024	38.485	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	211	ARG	1	0.752	0.833	38.962	-0.045	-0.045	0.000	0.000	0.000	0.000
196	A	212	GLU	-1	-0.907	-0.939	41.030	0.033	0.033	0.000	0.000	0.000	0.000
197	A	213	ALA	0	0.002	0.000	41.105	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	214	GLN	0	-0.020	-0.017	35.487	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	215	LEU	0	0.038	0.006	38.168	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	216	GLY	0	-0.027	-0.004	40.427	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	217	LEU	0	-0.019	-0.005	36.273	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	218	LYS	1	0.851	0.926	39.504	-0.024	-0.024	0.000	0.000	0.000	0.000
203	A	219	LEU	0	0.022	0.015	36.604	0.000	0.000	0.000	0.000	0.000	0.000
204	A	220	SER	0	0.020	0.009	36.446	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	221	ASN	0	0.027	0.000	30.908	0.003	0.003	0.000	0.000	0.000	0.000
206	A	222	VAL	0	0.001	0.010	31.726	0.005	0.005	0.000	0.000	0.000	0.000
207	A	223	VAL	0	-0.004	0.005	31.744	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	224	CYS	0	-0.044	-0.019	32.972	0.008	0.008	0.000	0.000	0.000	0.000
209	A	225	VAL	0	0.024	0.029	30.946	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	226	ASP	-1	-0.746	-0.845	33.987	0.045	0.045	0.000	0.000	0.000	0.000
211	A	227	ALA	0	0.044	0.018	33.495	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	228	LYS	1	0.815	0.899	35.500	-0.036	-0.036	0.000	0.000	0.000	0.000
213	A	229	GLY	0	0.004	0.004	38.921	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	230	LEU	0	-0.037	-0.002	32.488	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	231	PRO	0	0.000	-0.005	35.224	0.004	0.004	0.000	0.000	0.000	0.000
216	A	232	LEU	0	0.044	0.038	34.783	0.007	0.007	0.000	0.000	0.000	0.000
217	A	233	LYS	1	0.832	0.918	31.411	-0.121	-0.121	0.000	0.000	0.000	0.000
218	A	234	SER	0	0.003	-0.007	36.013	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	235	ASP	-1	-0.789	-0.878	34.625	0.099	0.099	0.000	0.000	0.000	0.000
220	A	236	ASN	0	-0.044	-0.021	38.276	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	237	LEU	0	-0.001	0.004	35.518	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	238	HIS	0	-0.033	-0.028	31.412	0.008	0.008	0.000	0.000	0.000	0.000
223	A	239	LEU	0	0.017	0.017	30.458	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	240	THR	0	-0.044	-0.038	30.885	0.010	0.010	0.000	0.000	0.000	0.000
225	A	241	THR	0	0.025	0.001	26.172	0.004	0.004	0.000	0.000	0.000	0.000
226	A	242	GLU	-1	-0.812	-0.918	28.188	0.074	0.074	0.000	0.000	0.000	0.000
227	A	243	ALA	0	-0.042	0.007	30.449	-0.008	-0.008	0.000	0.000	0.000	0.000
228	A	244	GLN	0	0.012	-0.014	26.254	-0.008	-0.008	0.000	0.000	0.000	0.000
229	A	245	VAL	0	0.018	0.009	25.459	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	246	GLN	0	-0.046	-0.038	27.207	-0.012	-0.012	0.000	0.000	0.000	0.000
231	A	247	LEU	0	0.013	0.010	28.569	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	248	GLY	0	0.037	0.013	25.198	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	249	LEU	0	0.006	-0.002	25.936	-0.011	-0.011	0.000	0.000	0.000	0.000
234	A	250	SER	0	-0.028	-0.006	27.690	-0.012	-0.012	0.000	0.000	0.000	0.000
235	A	251	LEU	0	0.003	-0.007	25.991	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	252	ALA	0	0.019	0.015	24.684	-0.007	-0.007	0.000	0.000	0.000	0.000
237	A	253	GLN	0	-0.037	-0.016	26.255	-0.008	-0.008	0.000	0.000	0.000	0.000
238	A	254	ALA	0	0.042	0.046	29.695	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	255	TYR	0	0.060	0.012	22.563	0.001	0.001	0.000	0.000	0.000	0.000
240	A	256	LEU	0	-0.036	-0.036	24.394	-0.009	-0.009	0.000	0.000	0.000	0.000
241	A	257	SER	0	-0.113	-0.076	28.176	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	258	ASN	0	-0.062	-0.026	31.117	0.000	0.000	0.000	0.000	0.000	0.000
243	A	259	PHE	0	-0.024	-0.011	27.792	0.003	0.003	0.000	0.000	0.000	0.000
244	A	260	CYS	0	-0.016	0.024	26.162	-0.009	-0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:17:SER)