FMO DATABASE

FMODB ID: 982Z2

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:

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	244
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3165230.290112
FMO2-HF: Nuclear repulsion	3070057.170867
FMO2-HF: Total energy	-95173.119245
FMO2-MP2: Total energy	-95448.338902

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.
-3.595	-1.673	-0.024	-0.862	-1.036	0.005

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 : -0.016 / q_NPA : -0.016

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	0.045	0.013	3.756	-0.549	1.373	-0.024	-0.862	-1.036	0.005
4	A	20	PRO	0	0.010	-0.001	6.215	0.253	0.253	0.000	0.000	0.000	0.000
5	A	21	PRO	0	0.001	0.000	8.350	0.100	0.100	0.000	0.000	0.000	0.000
6	A	22	ASN	0	0.027	-0.002	11.671	0.176	0.176	0.000	0.000	0.000	0.000
7	A	23	GLN	0	-0.039	-0.014	15.016	0.182	0.182	0.000	0.000	0.000	0.000
8	A	24	ILE	0	0.011	0.016	14.515	-0.076	-0.076	0.000	0.000	0.000	0.000
9	A	25	PHE	0	0.010	0.006	17.135	0.081	0.081	0.000	0.000	0.000	0.000
10	A	26	ILE	0	0.026	0.012	18.432	-0.026	-0.026	0.000	0.000	0.000	0.000
11	A	27	LEU	0	-0.019	0.002	18.993	0.014	0.014	0.000	0.000	0.000	0.000
12	A	28	SER	0	0.004	-0.033	21.990	0.023	0.023	0.000	0.000	0.000	0.000
13	A	29	GLY	0	0.061	0.036	24.785	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	30	GLN	0	0.089	0.029	27.793	0.010	0.010	0.000	0.000	0.000	0.000
15	A	31	SEB	0	0.059	0.029	27.769	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	32	ASN	0	-0.029	-0.012	27.775	-0.015	-0.015	0.000	0.000	0.000	0.000
17	A	33	MET	0	0.010	0.035	23.926	-0.029	-0.029	0.000	0.000	0.000	0.000
18	A	34	ALA	0	-0.039	-0.028	23.463	-0.025	-0.025	0.000	0.000	0.000	0.000
19	A	35	GLY	0	0.048	0.031	22.903	-0.020	-0.020	0.000	0.000	0.000	0.000
20	A	36	ARG	1	0.805	0.888	25.029	0.147	0.147	0.000	0.000	0.000	0.000
21	A	37	GLY	0	0.060	0.040	26.476	0.016	0.016	0.000	0.000	0.000	0.000
22	A	38	GLY	0	0.063	0.022	25.997	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	39	VAL	0	-0.082	-0.014	26.304	0.009	0.009	0.000	0.000	0.000	0.000
24	A	40	PHE	0	0.041	0.033	28.685	0.006	0.006	0.000	0.000	0.000	0.000
25	A	41	LYS	1	0.929	0.971	31.368	0.047	0.047	0.000	0.000	0.000	0.000
26	A	42	ASP	-1	-0.848	-0.921	32.313	-0.048	-0.048	0.000	0.000	0.000	0.000
27	A	43	HIS	0	-0.028	-0.035	34.172	0.006	0.006	0.000	0.000	0.000	0.000
28	A	44	HIS	0	-0.019	0.008	35.430	0.002	0.002	0.000	0.000	0.000	0.000
29	A	45	ASN	0	-0.008	-0.021	32.740	0.002	0.002	0.000	0.000	0.000	0.000
30	A	46	ASN	0	-0.033	-0.016	36.263	0.000	0.000	0.000	0.000	0.000	0.000
31	A	47	ARG	1	0.972	0.994	28.369	0.014	0.014	0.000	0.000	0.000	0.000
32	A	48	TRP	0	0.003	0.001	30.032	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	49	VAL	0	-0.008	-0.014	26.210	0.008	0.008	0.000	0.000	0.000	0.000
34	A	50	TRP	0	0.034	0.029	19.177	0.005	0.005	0.000	0.000	0.000	0.000
35	A	51	ASP	-1	-0.833	-0.945	25.138	-0.182	-0.182	0.000	0.000	0.000	0.000
36	A	52	LYS	1	0.881	0.937	20.084	0.181	0.181	0.000	0.000	0.000	0.000
37	A	53	ILE	0	-0.017	0.006	22.597	-0.022	-0.022	0.000	0.000	0.000	0.000
38	A	54	LEU	0	-0.018	-0.016	17.770	0.002	0.002	0.000	0.000	0.000	0.000
39	A	55	PRO	0	0.017	0.013	22.251	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	56	PRO	0	0.043	0.021	21.559	-0.040	-0.040	0.000	0.000	0.000	0.000
41	A	57	GLU	-1	-0.874	-0.950	21.016	-0.397	-0.397	0.000	0.000	0.000	0.000
42	A	58	CYS	0	-0.091	-0.043	19.775	-0.018	-0.018	0.000	0.000	0.000	0.000
43	A	59	ALA	0	-0.013	0.000	17.347	-0.029	-0.029	0.000	0.000	0.000	0.000
44	A	60	PRO	0	0.017	0.025	11.881	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	61	ASN	0	0.047	0.018	11.989	-0.118	-0.118	0.000	0.000	0.000	0.000
46	A	62	SER	0	0.055	0.031	7.725	0.059	0.059	0.000	0.000	0.000	0.000
47	A	63	SER	0	-0.057	-0.029	8.534	-0.478	-0.478	0.000	0.000	0.000	0.000
48	A	64	ILE	0	-0.020	-0.011	10.878	0.256	0.256	0.000	0.000	0.000	0.000
49	A	65	LEU	0	-0.005	0.008	7.280	-0.123	-0.123	0.000	0.000	0.000	0.000
50	A	66	ARG	1	0.699	0.813	9.921	0.664	0.664	0.000	0.000	0.000	0.000
51	A	67	LEU	0	-0.027	-0.001	10.084	-0.073	-0.073	0.000	0.000	0.000	0.000
52	A	68	SER	0	0.039	0.004	10.747	0.070	0.070	0.000	0.000	0.000	0.000
53	A	69	ALA	0	0.027	0.003	12.483	0.018	0.018	0.000	0.000	0.000	0.000
54	A	70	ASP	-1	-0.967	-0.972	12.434	0.396	0.396	0.000	0.000	0.000	0.000
55	A	71	LEU	0	-0.081	-0.050	12.534	0.096	0.096	0.000	0.000	0.000	0.000
56	A	72	ARG	1	0.933	0.987	7.030	-0.551	-0.551	0.000	0.000	0.000	0.000
57	A	73	TRP	0	0.018	0.005	6.417	-0.108	-0.108	0.000	0.000	0.000	0.000
58	A	74	GLU	-1	-0.874	-0.922	5.335	-0.536	-0.536	0.000	0.000	0.000	0.000
59	A	75	GLU	-1	-0.857	-0.934	6.094	-2.308	-2.308	0.000	0.000	0.000	0.000
60	A	76	ALA	0	-0.057	-0.029	7.742	0.398	0.398	0.000	0.000	0.000	0.000
61	A	77	HIS	0	0.052	0.018	9.401	0.107	0.107	0.000	0.000	0.000	0.000
62	A	78	GLU	-1	-0.842	-0.930	13.852	-0.336	-0.336	0.000	0.000	0.000	0.000
63	A	79	PRO	0	-0.040	-0.024	16.995	0.002	0.002	0.000	0.000	0.000	0.000
64	A	80	LEU	0	0.035	0.013	15.262	0.010	0.010	0.000	0.000	0.000	0.000
65	A	81	HIS	0	0.049	0.022	17.201	0.018	0.018	0.000	0.000	0.000	0.000
66	A	82	VAL	0	0.007	0.012	17.555	0.046	0.046	0.000	0.000	0.000	0.000
67	A	83	ASP	-1	-0.765	-0.856	14.866	-0.074	-0.074	0.000	0.000	0.000	0.000
68	A	84	ILE	0	-0.045	-0.010	16.933	0.032	0.032	0.000	0.000	0.000	0.000
69	A	85	ASP	-1	-0.751	-0.872	20.325	-0.081	-0.081	0.000	0.000	0.000	0.000
70	A	86	THR	0	-0.008	-0.005	21.861	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	87	GLY	0	0.000	-0.006	24.184	0.000	0.000	0.000	0.000	0.000	0.000
72	A	88	LYS	1	0.897	0.956	26.056	0.052	0.052	0.000	0.000	0.000	0.000
73	A	89	VAL	0	-0.016	-0.006	25.229	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	90	CYS	0	-0.042	-0.002	21.981	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	91	GLY	0	0.001	-0.028	23.275	0.007	0.007	0.000	0.000	0.000	0.000
76	A	92	VAL	0	-0.010	0.010	21.847	-0.014	-0.014	0.000	0.000	0.000	0.000
77	A	93	GLY	0	0.042	0.011	22.206	0.039	0.039	0.000	0.000	0.000	0.000
78	A	94	PRO	0	0.009	0.015	23.323	-0.022	-0.022	0.000	0.000	0.000	0.000
79	A	95	GLY	0	-0.007	-0.004	20.024	-0.019	-0.019	0.000	0.000	0.000	0.000
80	A	96	MET	0	0.060	0.033	14.297	-0.049	-0.049	0.000	0.000	0.000	0.000
81	A	97	ALA	0	0.012	0.027	18.784	-0.032	-0.032	0.000	0.000	0.000	0.000
82	A	98	PHE	0	-0.041	-0.010	20.571	0.000	0.000	0.000	0.000	0.000	0.000
83	A	99	ALA	0	0.000	-0.008	16.888	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	100	ASN	0	-0.026	-0.037	17.507	-0.100	-0.100	0.000	0.000	0.000	0.000
85	A	101	ALA	0	-0.019	0.013	19.386	0.009	0.009	0.000	0.000	0.000	0.000
86	A	102	VAL	0	-0.016	-0.018	20.840	0.021	0.021	0.000	0.000	0.000	0.000
87	A	103	LYS	1	0.878	0.948	15.229	1.042	1.042	0.000	0.000	0.000	0.000
88	A	104	ASN	0	-0.035	-0.035	19.434	-0.040	-0.040	0.000	0.000	0.000	0.000
89	A	105	ARG	1	0.923	0.973	21.841	0.347	0.347	0.000	0.000	0.000	0.000
90	A	106	LEU	0	-0.040	-0.025	20.144	0.027	0.027	0.000	0.000	0.000	0.000
91	A	107	GLU	-1	-0.958	-0.957	22.466	-0.397	-0.397	0.000	0.000	0.000	0.000
92	A	108	THR	0	-0.011	-0.001	19.541	0.030	0.030	0.000	0.000	0.000	0.000
93	A	109	ASP	-1	-0.933	-0.987	16.155	-1.080	-1.080	0.000	0.000	0.000	0.000
94	A	110	SER	0	-0.018	-0.007	15.401	-0.122	-0.122	0.000	0.000	0.000	0.000
95	A	111	ALA	0	-0.038	0.009	15.186	-0.078	-0.078	0.000	0.000	0.000	0.000
96	A	112	VAL	0	0.023	0.020	10.128	-0.066	-0.066	0.000	0.000	0.000	0.000
97	A	113	ILE	0	0.016	0.008	13.456	0.135	0.135	0.000	0.000	0.000	0.000
98	A	114	GLY	0	0.020	0.003	12.617	-0.204	-0.204	0.000	0.000	0.000	0.000
99	A	115	LEU	0	-0.026	-0.013	13.469	0.155	0.155	0.000	0.000	0.000	0.000
100	A	116	VAL	0	0.031	0.004	14.372	-0.023	-0.023	0.000	0.000	0.000	0.000
101	A	117	PRO	0	-0.030	0.005	15.442	0.050	0.050	0.000	0.000	0.000	0.000
102	A	118	CYS	0	-0.013	-0.008	18.723	0.045	0.045	0.000	0.000	0.000	0.000
103	A	119	ALA	0	0.013	0.017	21.616	0.031	0.031	0.000	0.000	0.000	0.000
104	A	120	SER	0	0.008	-0.004	24.129	0.014	0.014	0.000	0.000	0.000	0.000
105	A	121	GLY	0	-0.064	-0.039	26.839	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	122	GLY	0	-0.069	-0.063	29.423	0.012	0.012	0.000	0.000	0.000	0.000
107	A	123	THR	0	-0.027	0.013	30.222	0.004	0.004	0.000	0.000	0.000	0.000
108	A	124	ALA	0	0.020	0.006	33.066	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	125	ILE	0	-0.013	-0.022	33.879	0.002	0.002	0.000	0.000	0.000	0.000
110	A	126	LYS	1	0.897	0.942	35.055	0.049	0.049	0.000	0.000	0.000	0.000
111	A	127	GLU	-1	-0.919	-0.965	32.785	-0.040	-0.040	0.000	0.000	0.000	0.000
112	A	128	TRP	0	-0.048	-0.051	25.896	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	129	GLU	-1	-0.802	-0.873	32.090	-0.060	-0.060	0.000	0.000	0.000	0.000
114	A	130	ARG	1	0.883	0.932	32.069	0.046	0.046	0.000	0.000	0.000	0.000
115	A	131	GLY	0	-0.037	-0.016	31.630	0.006	0.006	0.000	0.000	0.000	0.000
116	A	132	SER	0	-0.054	-0.011	31.422	0.009	0.009	0.000	0.000	0.000	0.000
117	A	133	HIS	0	0.059	0.008	25.581	0.003	0.003	0.000	0.000	0.000	0.000
118	A	134	LEU	0	0.006	0.004	26.542	0.000	0.000	0.000	0.000	0.000	0.000
119	A	135	TYR	0	-0.053	-0.040	26.271	-0.021	-0.021	0.000	0.000	0.000	0.000
120	A	136	GLU	-1	-0.803	-0.921	26.507	-0.041	-0.041	0.000	0.000	0.000	0.000
121	A	137	ARG	1	0.811	0.921	21.838	0.067	0.067	0.000	0.000	0.000	0.000
122	A	138	MET	0	0.004	0.010	21.852	-0.020	-0.020	0.000	0.000	0.000	0.000
123	A	139	VAL	0	0.064	0.036	22.035	-0.028	-0.028	0.000	0.000	0.000	0.000
124	A	140	LYS	1	0.955	0.993	18.901	-0.099	-0.099	0.000	0.000	0.000	0.000
125	A	141	ARG	1	0.786	0.861	15.296	0.181	0.181	0.000	0.000	0.000	0.000
126	A	142	THR	0	0.006	0.000	17.313	-0.055	-0.055	0.000	0.000	0.000	0.000
127	A	143	GLU	-1	-0.821	-0.913	18.589	-0.158	-0.158	0.000	0.000	0.000	0.000
128	A	144	GLU	-1	-0.938	-0.979	15.097	0.092	0.092	0.000	0.000	0.000	0.000
129	A	145	SER	0	-0.075	-0.040	13.836	-0.042	-0.042	0.000	0.000	0.000	0.000
130	A	146	ARG	1	0.929	0.942	14.299	0.101	0.101	0.000	0.000	0.000	0.000
131	A	147	LYS	1	0.844	0.933	13.995	-0.093	-0.093	0.000	0.000	0.000	0.000
132	A	148	CYS	0	-0.120	-0.030	10.452	0.005	0.005	0.000	0.000	0.000	0.000
133	A	149	GLY	0	0.016	0.010	12.105	-0.081	-0.081	0.000	0.000	0.000	0.000
134	A	150	GLY	0	-0.005	-0.006	14.346	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	151	GLU	-1	-0.944	-0.971	15.713	-0.269	-0.269	0.000	0.000	0.000	0.000
136	A	152	ILE	0	-0.048	-0.029	18.497	-0.048	-0.048	0.000	0.000	0.000	0.000
137	A	153	LYS	1	0.919	0.967	20.222	0.464	0.464	0.000	0.000	0.000	0.000
138	A	154	ALA	0	-0.005	-0.014	22.305	0.029	0.029	0.000	0.000	0.000	0.000
139	A	155	VAL	0	-0.007	0.011	22.711	-0.023	-0.023	0.000	0.000	0.000	0.000
140	A	156	LEU	0	-0.032	-0.007	22.916	0.013	0.013	0.000	0.000	0.000	0.000
141	A	157	TRP	0	0.015	-0.007	25.379	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	158	TYR	0	0.044	0.000	28.137	0.005	0.005	0.000	0.000	0.000	0.000
143	A	159	GLN	0	-0.014	-0.023	29.795	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	160	GLY	0	0.073	0.043	32.240	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	161	GLU	-1	-0.834	-0.915	33.764	-0.122	-0.122	0.000	0.000	0.000	0.000
146	A	162	SER	0	-0.056	-0.040	35.875	0.005	0.005	0.000	0.000	0.000	0.000
147	A	163	ASP	-1	-0.776	-0.879	37.275	-0.070	-0.070	0.000	0.000	0.000	0.000
148	A	164	VAL	0	-0.008	0.012	39.876	0.002	0.002	0.000	0.000	0.000	0.000
149	A	165	LEU	0	-0.036	-0.025	40.536	0.003	0.003	0.000	0.000	0.000	0.000
150	A	166	ASP	-1	-0.856	-0.911	44.058	-0.037	-0.037	0.000	0.000	0.000	0.000
151	A	167	ILE	0	0.007	0.005	45.404	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	168	HIS	0	0.013	0.009	45.538	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	169	ASP	-1	-0.833	-0.908	41.701	-0.051	-0.051	0.000	0.000	0.000	0.000
154	A	170	ALA	0	-0.018	-0.013	42.694	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	171	GLU	-1	-0.921	-0.973	43.987	-0.057	-0.057	0.000	0.000	0.000	0.000
156	A	172	SER	0	-0.044	-0.011	43.423	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	173	TYR	0	-0.013	-0.007	34.733	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	174	GLY	0	0.032	0.007	39.473	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	175	ASN	0	-0.020	-0.010	40.182	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	176	ASN	0	0.061	0.024	38.051	0.002	0.002	0.000	0.000	0.000	0.000
161	A	177	MET	0	0.005	0.017	31.868	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	178	ASP	-1	-0.926	-0.963	35.473	-0.095	-0.095	0.000	0.000	0.000	0.000
163	A	179	ARG	1	0.781	0.863	36.586	0.056	0.056	0.000	0.000	0.000	0.000
164	A	180	LEU	0	-0.005	0.003	30.086	0.001	0.001	0.000	0.000	0.000	0.000
165	A	181	ILE	0	0.017	0.004	31.785	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	182	LYS	1	0.953	0.976	32.283	0.063	0.063	0.000	0.000	0.000	0.000
167	A	183	ASN	0	-0.047	-0.030	32.383	0.005	0.005	0.000	0.000	0.000	0.000
168	A	184	LEU	0	0.054	0.030	26.607	0.001	0.001	0.000	0.000	0.000	0.000
169	A	185	ARG	1	0.781	0.893	28.497	0.154	0.154	0.000	0.000	0.000	0.000
170	A	186	HIS	0	-0.058	-0.023	30.215	0.002	0.002	0.000	0.000	0.000	0.000
171	A	187	ASP	-1	-0.787	-0.883	28.202	-0.056	-0.056	0.000	0.000	0.000	0.000
172	A	188	LEU	0	-0.012	0.014	23.423	0.001	0.001	0.000	0.000	0.000	0.000
173	A	189	ASN	0	-0.034	-0.018	26.191	-0.011	-0.011	0.000	0.000	0.000	0.000
174	A	190	LEU	0	-0.020	-0.007	23.855	-0.013	-0.013	0.000	0.000	0.000	0.000
175	A	191	PRO	0	0.031	0.010	28.511	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	192	SER	0	-0.030	-0.014	30.811	0.003	0.003	0.000	0.000	0.000	0.000
177	A	193	LEU	0	0.033	0.036	24.642	-0.012	-0.012	0.000	0.000	0.000	0.000
178	A	194	PRO	0	0.037	0.019	26.620	0.017	0.017	0.000	0.000	0.000	0.000
179	A	195	ILE	0	-0.026	0.000	27.419	-0.011	-0.011	0.000	0.000	0.000	0.000
180	A	196	ILE	0	-0.008	0.000	27.034	0.006	0.006	0.000	0.000	0.000	0.000
181	A	197	GLN	0	0.001	-0.004	29.022	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	198	VAL	0	0.001	-0.005	29.974	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	199	ALA	0	-0.009	-0.002	32.944	0.010	0.010	0.000	0.000	0.000	0.000
184	A	200	ILE	0	-0.016	-0.009	34.836	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	201	ALA	0	-0.010	0.000	35.901	0.005	0.005	0.000	0.000	0.000	0.000
186	A	202	SER	0	-0.069	-0.055	36.032	0.005	0.005	0.000	0.000	0.000	0.000
187	A	203	GLY	0	0.086	0.024	38.586	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	204	GLY	0	-0.032	-0.001	40.169	0.006	0.006	0.000	0.000	0.000	0.000
189	A	205	GLY	0	0.046	0.020	43.855	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	206	TYR	0	-0.015	-0.019	45.364	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	207	ILE	0	-0.001	-0.009	40.391	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	208	ASP	-1	-0.918	-0.960	42.932	-0.087	-0.087	0.000	0.000	0.000	0.000
193	A	209	LYS	1	0.869	0.942	45.015	0.058	0.058	0.000	0.000	0.000	0.000
194	A	210	VAL	0	0.023	0.022	38.897	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	211	ARG	1	0.802	0.869	39.192	0.114	0.114	0.000	0.000	0.000	0.000
196	A	212	GLU	-1	-0.965	-0.972	41.271	-0.083	-0.083	0.000	0.000	0.000	0.000
197	A	213	ALA	0	-0.019	-0.010	41.215	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	214	GLN	0	0.014	0.005	35.802	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	215	LEU	0	-0.004	-0.022	38.614	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	216	GLY	0	-0.041	-0.002	40.472	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	217	LEU	0	-0.010	0.002	36.752	0.004	0.004	0.000	0.000	0.000	0.000
202	A	218	LYS	1	0.867	0.932	39.728	0.094	0.094	0.000	0.000	0.000	0.000
203	A	219	LEU	0	0.022	0.012	36.850	0.005	0.005	0.000	0.000	0.000	0.000
204	A	220	SER	0	0.005	-0.001	36.601	-0.011	-0.011	0.000	0.000	0.000	0.000
205	A	221	ASN	0	0.025	-0.012	31.382	0.004	0.004	0.000	0.000	0.000	0.000
206	A	222	VAL	0	-0.016	0.002	32.064	-0.011	-0.011	0.000	0.000	0.000	0.000
207	A	223	VAL	0	0.006	0.014	31.857	0.006	0.006	0.000	0.000	0.000	0.000
208	A	224	CYS	0	-0.008	0.003	33.143	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	225	VAL	0	-0.010	0.008	31.394	0.002	0.002	0.000	0.000	0.000	0.000
210	A	226	ASP	-1	-0.751	-0.865	34.267	-0.131	-0.131	0.000	0.000	0.000	0.000
211	A	227	ALA	0	0.007	0.007	33.378	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	228	LYS	1	0.949	0.968	35.204	0.112	0.112	0.000	0.000	0.000	0.000
213	A	229	GLY	0	-0.047	-0.026	38.686	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	230	LEU	0	-0.016	0.012	32.153	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	231	PRO	0	-0.007	-0.005	34.058	0.008	0.008	0.000	0.000	0.000	0.000
216	A	232	LEU	0	0.012	0.014	34.234	-0.010	-0.010	0.000	0.000	0.000	0.000
217	A	233	LYS	1	0.803	0.881	30.074	0.134	0.134	0.000	0.000	0.000	0.000
218	A	234	SER	0	-0.001	-0.007	35.318	0.003	0.003	0.000	0.000	0.000	0.000
219	A	235	ASP	-1	-0.811	-0.884	35.076	-0.098	-0.098	0.000	0.000	0.000	0.000
220	A	236	ASN	0	-0.044	-0.019	38.325	0.000	0.000	0.000	0.000	0.000	0.000
221	A	237	LEU	0	0.001	0.014	35.412	0.001	0.001	0.000	0.000	0.000	0.000
222	A	238	HIS	0	-0.048	-0.047	31.322	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	239	LEU	0	0.013	0.014	29.989	0.004	0.004	0.000	0.000	0.000	0.000
224	A	240	THR	0	-0.027	-0.014	30.297	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	241	THR	0	0.077	0.015	25.471	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	242	GLU	-1	-0.855	-0.933	27.514	-0.272	-0.272	0.000	0.000	0.000	0.000
227	A	243	ALA	0	-0.043	-0.011	29.718	-0.008	-0.008	0.000	0.000	0.000	0.000
228	A	244	GLN	0	-0.002	-0.018	25.718	-0.015	-0.015	0.000	0.000	0.000	0.000
229	A	245	VAL	0	0.036	0.032	24.859	-0.022	-0.022	0.000	0.000	0.000	0.000
230	A	246	GLN	0	-0.019	-0.018	26.661	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	247	LEU	0	0.006	0.007	28.362	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	248	GLY	0	0.024	0.000	24.953	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	249	LEU	0	0.031	0.014	25.787	-0.018	-0.018	0.000	0.000	0.000	0.000
234	A	250	SER	0	-0.033	-0.012	27.362	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	251	LEU	0	0.022	0.013	26.201	0.005	0.005	0.000	0.000	0.000	0.000
236	A	252	ALA	0	0.016	0.006	24.632	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	253	GLN	0	-0.049	-0.019	26.315	0.004	0.004	0.000	0.000	0.000	0.000
238	A	254	ALA	0	0.041	0.030	29.784	0.007	0.007	0.000	0.000	0.000	0.000
239	A	255	TYR	0	0.054	0.012	23.359	0.013	0.013	0.000	0.000	0.000	0.000
240	A	256	LEU	0	-0.028	-0.039	24.976	0.007	0.007	0.000	0.000	0.000	0.000
241	A	257	SER	0	-0.101	-0.059	28.352	0.013	0.013	0.000	0.000	0.000	0.000
242	A	258	ASN	0	-0.063	-0.034	31.308	0.026	0.026	0.000	0.000	0.000	0.000
243	A	259	PHE	0	-0.027	-0.012	28.001	0.013	0.013	0.000	0.000	0.000	0.000
244	A	260	CYS	0	-0.048	0.014	26.320	-0.020	-0.020	0.000	0.000	0.000	0.000

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