FMO DATABASE

FMODB ID: MN24Z

Calculation Name: 2APJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name: o-benzylsulfonyl-serine

Ligand 3-letter code: SEB

Ligand of Interest (LOI):

Structure Source: PDB

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

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	-3166463.247322
FMO2-HF: Nuclear repulsion	3071289.216794
FMO2-HF: Total energy	-95174.030527
FMO2-MP2: Total energy	-95449.082796

3D Structure Molmil

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.
-1.056	0.335	-0.02	-0.539	-0.832	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 : -0.039 / q_NPA : -0.037

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	0.032	0.013	3.756	-1.427	-0.036	-0.020	-0.539	-0.832	0.002
4	A	20	PRO	0	0.002	-0.004	6.117	0.565	0.565	0.000	0.000	0.000	0.000
5	A	21	PRO	0	0.005	0.003	8.253	0.018	0.018	0.000	0.000	0.000	0.000
6	A	22	ASN	0	0.015	-0.014	11.678	0.097	0.097	0.000	0.000	0.000	0.000
7	A	23	GLN	0	-0.037	-0.010	14.924	0.087	0.087	0.000	0.000	0.000	0.000
8	A	24	ILE	0	0.019	0.016	14.484	0.011	0.011	0.000	0.000	0.000	0.000
9	A	25	PHE	0	0.010	0.008	17.135	0.006	0.006	0.000	0.000	0.000	0.000
10	A	26	ILE	0	0.018	0.006	18.419	0.029	0.029	0.000	0.000	0.000	0.000
11	A	27	LEU	0	-0.008	0.007	19.025	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	28	SER	0	0.002	-0.041	21.968	0.026	0.026	0.000	0.000	0.000	0.000
13	A	29	GLY	0	0.062	0.034	24.764	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	30	GLN	0	0.084	0.030	27.768	0.007	0.007	0.000	0.000	0.000	0.000
15	A	31	SEB	0	0.059	0.028	27.736	0.011	0.011	0.000	0.000	0.000	0.000
16	A	32	ASN	0	-0.044	-0.028	27.923	0.012	0.012	0.000	0.000	0.000	0.000
17	A	33	MET	0	0.022	0.043	23.879	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	34	ALA	0	-0.046	-0.034	23.440	0.010	0.010	0.000	0.000	0.000	0.000
19	A	35	GLY	0	0.050	0.031	23.097	0.017	0.017	0.000	0.000	0.000	0.000
20	A	36	ARG	1	0.811	0.889	25.381	-0.147	-0.147	0.000	0.000	0.000	0.000
21	A	37	GLY	0	0.060	0.041	27.138	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	38	GLY	0	0.065	0.024	26.894	0.014	0.014	0.000	0.000	0.000	0.000
23	A	39	VAL	0	-0.079	-0.017	27.049	0.005	0.005	0.000	0.000	0.000	0.000
24	A	40	PHE	0	0.037	0.020	29.577	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	41	LYS	1	0.895	0.966	32.344	-0.082	-0.082	0.000	0.000	0.000	0.000
26	A	42	ASP	-1	-0.811	-0.901	33.182	0.103	0.103	0.000	0.000	0.000	0.000
27	A	43	HIS	0	-0.043	-0.042	35.130	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	44	HIS	0	0.004	0.018	36.102	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	45	ASN	0	-0.065	-0.059	34.056	0.004	0.004	0.000	0.000	0.000	0.000
30	A	46	ASN	0	-0.025	-0.017	37.006	0.000	0.000	0.000	0.000	0.000	0.000
31	A	47	ARG	1	0.998	1.010	29.096	-0.158	-0.158	0.000	0.000	0.000	0.000
32	A	48	TRP	0	0.006	0.006	30.764	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	49	VAL	0	-0.015	-0.020	27.101	0.015	0.015	0.000	0.000	0.000	0.000
34	A	50	TRP	0	0.009	0.026	20.020	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	51	ASP	-1	-0.815	-0.939	26.126	0.130	0.130	0.000	0.000	0.000	0.000
36	A	52	LYS	1	0.880	0.932	21.065	-0.228	-0.228	0.000	0.000	0.000	0.000
37	A	53	ILE	0	-0.010	0.012	23.593	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	54	LEU	0	-0.010	-0.013	18.681	0.007	0.007	0.000	0.000	0.000	0.000
39	A	55	PRO	0	0.010	0.013	23.240	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	56	PRO	0	0.034	0.022	22.417	0.011	0.011	0.000	0.000	0.000	0.000
41	A	57	GLU	-1	-0.858	-0.949	21.854	0.007	0.007	0.000	0.000	0.000	0.000
42	A	58	CYS	0	-0.092	-0.044	20.687	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	59	ALA	0	-0.008	0.006	18.181	0.036	0.036	0.000	0.000	0.000	0.000
44	A	60	PRO	0	0.033	0.027	12.802	-0.030	-0.030	0.000	0.000	0.000	0.000
45	A	61	ASN	0	0.044	0.010	12.885	-0.133	-0.133	0.000	0.000	0.000	0.000
46	A	62	SER	0	0.059	0.037	7.972	0.126	0.126	0.000	0.000	0.000	0.000
47	A	63	SER	0	-0.070	-0.034	8.894	-0.263	-0.263	0.000	0.000	0.000	0.000
48	A	64	ILE	0	-0.025	-0.014	11.443	0.016	0.016	0.000	0.000	0.000	0.000
49	A	65	LEU	0	0.005	0.014	7.241	0.172	0.172	0.000	0.000	0.000	0.000
50	A	66	ARG	1	0.704	0.810	9.882	-0.698	-0.698	0.000	0.000	0.000	0.000
51	A	67	LEU	0	-0.025	-0.003	10.059	0.134	0.134	0.000	0.000	0.000	0.000
52	A	68	SER	0	0.019	-0.005	10.712	-0.073	-0.073	0.000	0.000	0.000	0.000
53	A	69	ALA	0	0.029	0.002	12.461	-0.070	-0.070	0.000	0.000	0.000	0.000
54	A	70	ASP	-1	-0.860	-0.908	12.269	0.829	0.829	0.000	0.000	0.000	0.000
55	A	71	LEU	0	-0.076	-0.039	12.538	0.033	0.033	0.000	0.000	0.000	0.000
56	A	72	ARG	1	0.802	0.896	7.077	-1.491	-1.491	0.000	0.000	0.000	0.000
57	A	73	TRP	0	-0.004	-0.010	6.463	-0.083	-0.083	0.000	0.000	0.000	0.000
58	A	74	GLU	-1	-0.802	-0.881	5.316	1.746	1.746	0.000	0.000	0.000	0.000
59	A	75	GLU	-1	-0.814	-0.911	6.800	0.066	0.066	0.000	0.000	0.000	0.000
60	A	76	ALA	0	-0.054	-0.021	8.514	0.089	0.089	0.000	0.000	0.000	0.000
61	A	77	HIS	0	-0.027	-0.029	10.778	-0.139	-0.139	0.000	0.000	0.000	0.000
62	A	78	GLU	-1	-0.833	-0.919	14.830	0.202	0.202	0.000	0.000	0.000	0.000
63	A	79	PRO	0	-0.045	-0.028	18.001	0.024	0.024	0.000	0.000	0.000	0.000
64	A	80	LEU	0	0.031	0.007	15.434	0.046	0.046	0.000	0.000	0.000	0.000
65	A	81	HIS	0	0.030	0.018	17.182	0.022	0.022	0.000	0.000	0.000	0.000
66	A	82	VAL	0	0.006	0.012	17.913	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	83	ASP	-1	-0.767	-0.845	14.819	0.538	0.538	0.000	0.000	0.000	0.000
68	A	84	ILE	0	-0.033	-0.003	16.857	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	85	ASP	-1	-0.725	-0.834	20.297	0.148	0.148	0.000	0.000	0.000	0.000
70	A	86	THR	0	-0.008	0.000	21.790	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	87	GLY	0	-0.008	-0.020	24.151	-0.019	-0.019	0.000	0.000	0.000	0.000
72	A	88	LYS	1	0.822	0.914	26.081	-0.185	-0.185	0.000	0.000	0.000	0.000
73	A	89	VAL	0	-0.035	-0.007	25.464	0.017	0.017	0.000	0.000	0.000	0.000
74	A	90	CYS	0	-0.049	-0.011	22.412	-0.018	-0.018	0.000	0.000	0.000	0.000
75	A	91	GLY	0	0.023	-0.016	24.076	0.007	0.007	0.000	0.000	0.000	0.000
76	A	92	VAL	0	-0.005	0.012	22.840	0.013	0.013	0.000	0.000	0.000	0.000
77	A	93	GLY	0	0.047	0.015	22.763	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	94	PRO	0	0.007	0.012	23.885	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	95	GLY	0	-0.003	-0.001	20.203	-0.016	-0.016	0.000	0.000	0.000	0.000
80	A	96	MET	0	0.062	0.030	15.077	-0.015	-0.015	0.000	0.000	0.000	0.000
81	A	97	ALA	0	0.011	0.023	19.377	-0.026	-0.026	0.000	0.000	0.000	0.000
82	A	98	PHE	0	-0.044	-0.011	20.609	-0.020	-0.020	0.000	0.000	0.000	0.000
83	A	99	ALA	0	-0.003	-0.010	17.168	-0.024	-0.024	0.000	0.000	0.000	0.000
84	A	100	ASN	0	-0.021	-0.032	18.241	-0.064	-0.064	0.000	0.000	0.000	0.000
85	A	101	ALA	0	-0.018	0.011	20.045	-0.024	-0.024	0.000	0.000	0.000	0.000
86	A	102	VAL	0	-0.014	-0.017	20.803	-0.016	-0.016	0.000	0.000	0.000	0.000
87	A	103	LYS	1	0.850	0.923	15.693	0.394	0.394	0.000	0.000	0.000	0.000
88	A	104	ASN	0	-0.039	-0.037	19.627	-0.043	-0.043	0.000	0.000	0.000	0.000
89	A	105	ARG	1	0.939	0.977	22.217	0.068	0.068	0.000	0.000	0.000	0.000
90	A	106	LEU	0	-0.029	-0.016	20.318	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	107	GLU	-1	-0.966	-0.961	22.497	-0.167	-0.167	0.000	0.000	0.000	0.000
92	A	108	THR	0	0.001	-0.005	20.271	-0.016	-0.016	0.000	0.000	0.000	0.000
93	A	109	ASP	-1	-0.944	-0.970	16.210	-0.590	-0.590	0.000	0.000	0.000	0.000
94	A	110	SER	0	-0.008	-0.007	15.507	-0.052	-0.052	0.000	0.000	0.000	0.000
95	A	111	ALA	0	-0.016	0.019	15.130	-0.052	-0.052	0.000	0.000	0.000	0.000
96	A	112	VAL	0	0.011	0.020	10.048	0.002	0.002	0.000	0.000	0.000	0.000
97	A	113	ILE	0	0.023	0.009	13.456	0.045	0.045	0.000	0.000	0.000	0.000
98	A	114	GLY	0	0.021	0.008	12.601	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	115	LEU	0	-0.027	-0.014	13.457	0.005	0.005	0.000	0.000	0.000	0.000
100	A	116	VAL	0	0.036	0.005	14.352	0.066	0.066	0.000	0.000	0.000	0.000
101	A	117	PRO	0	-0.018	0.015	15.484	-0.029	-0.029	0.000	0.000	0.000	0.000
102	A	118	CYS	0	-0.009	-0.007	18.699	0.033	0.033	0.000	0.000	0.000	0.000
103	A	119	ALA	0	0.021	0.030	21.598	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	120	SER	0	-0.019	-0.014	24.102	0.025	0.025	0.000	0.000	0.000	0.000
105	A	121	GLY	0	-0.038	-0.031	26.812	-0.015	-0.015	0.000	0.000	0.000	0.000
106	A	122	GLY	0	-0.001	-0.028	29.390	0.003	0.003	0.000	0.000	0.000	0.000
107	A	123	THR	0	-0.053	-0.004	30.128	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	124	ALA	0	0.022	0.004	33.041	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	125	ILE	0	0.002	-0.013	33.995	0.005	0.005	0.000	0.000	0.000	0.000
110	A	126	LYS	1	0.868	0.910	35.043	-0.066	-0.066	0.000	0.000	0.000	0.000
111	A	127	GLU	-1	-0.910	-0.949	32.730	0.105	0.105	0.000	0.000	0.000	0.000
112	A	128	TRP	0	-0.049	-0.052	26.001	0.011	0.011	0.000	0.000	0.000	0.000
113	A	129	GLU	-1	-0.800	-0.860	32.080	0.055	0.055	0.000	0.000	0.000	0.000
114	A	130	ARG	1	0.855	0.905	32.052	-0.054	-0.054	0.000	0.000	0.000	0.000
115	A	131	GLY	0	-0.029	-0.011	31.626	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	132	SER	0	-0.062	-0.030	31.571	0.009	0.009	0.000	0.000	0.000	0.000
117	A	133	HIS	0	0.048	0.001	25.773	0.001	0.001	0.000	0.000	0.000	0.000
118	A	134	LEU	0	-0.001	0.003	26.778	0.014	0.014	0.000	0.000	0.000	0.000
119	A	135	TYR	0	-0.037	-0.037	26.264	0.004	0.004	0.000	0.000	0.000	0.000
120	A	136	GLU	-1	-0.814	-0.922	26.508	0.105	0.105	0.000	0.000	0.000	0.000
121	A	137	ARG	1	0.790	0.896	21.993	-0.206	-0.206	0.000	0.000	0.000	0.000
122	A	138	MET	0	0.013	0.024	21.852	0.014	0.014	0.000	0.000	0.000	0.000
123	A	139	VAL	0	0.055	0.040	22.036	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	140	LYS	1	0.891	0.944	18.948	-0.268	-0.268	0.000	0.000	0.000	0.000
125	A	141	ARG	1	0.780	0.851	15.085	-0.332	-0.332	0.000	0.000	0.000	0.000
126	A	142	THR	0	0.006	-0.001	17.320	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	143	GLU	-1	-0.798	-0.884	18.604	0.035	0.035	0.000	0.000	0.000	0.000
128	A	144	GLU	-1	-0.873	-0.923	15.131	0.270	0.270	0.000	0.000	0.000	0.000
129	A	145	SER	0	-0.054	-0.033	13.849	-0.019	-0.019	0.000	0.000	0.000	0.000
130	A	146	ARG	1	0.883	0.903	14.319	-0.071	-0.071	0.000	0.000	0.000	0.000
131	A	147	LYS	1	0.817	0.908	13.884	-0.259	-0.259	0.000	0.000	0.000	0.000
132	A	148	CYS	0	-0.121	-0.035	10.335	-0.022	-0.022	0.000	0.000	0.000	0.000
133	A	149	GLY	0	0.020	0.014	12.007	-0.099	-0.099	0.000	0.000	0.000	0.000
134	A	150	GLY	0	-0.004	-0.002	14.258	-0.015	-0.015	0.000	0.000	0.000	0.000
135	A	151	GLU	-1	-0.836	-0.908	15.613	-0.096	-0.096	0.000	0.000	0.000	0.000
136	A	152	ILE	0	-0.045	-0.031	18.507	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	153	LYS	1	0.822	0.904	20.362	0.138	0.138	0.000	0.000	0.000	0.000
138	A	154	ALA	0	-0.006	-0.009	22.301	0.002	0.002	0.000	0.000	0.000	0.000
139	A	155	VAL	0	-0.014	0.004	22.705	0.009	0.009	0.000	0.000	0.000	0.000
140	A	156	LEU	0	-0.020	-0.002	23.074	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	157	TRP	0	0.013	-0.006	25.359	0.017	0.017	0.000	0.000	0.000	0.000
142	A	158	TYR	0	0.034	-0.005	28.117	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	159	GLN	0	-0.027	-0.025	29.766	0.006	0.006	0.000	0.000	0.000	0.000
144	A	160	GLY	0	0.079	0.046	32.214	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	161	GLU	-1	-0.824	-0.912	33.620	0.073	0.073	0.000	0.000	0.000	0.000
146	A	162	SER	0	-0.056	-0.034	35.728	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	163	ASP	-1	-0.783	-0.880	37.023	0.067	0.067	0.000	0.000	0.000	0.000
148	A	164	VAL	0	-0.002	0.012	39.851	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	165	LEU	0	-0.032	-0.020	40.575	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	166	ASP	-1	-0.851	-0.913	44.029	0.047	0.047	0.000	0.000	0.000	0.000
151	A	167	ILE	0	0.012	0.010	45.380	0.000	0.000	0.000	0.000	0.000	0.000
152	A	168	HIS	0	0.010	0.009	45.188	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	169	ASP	-1	-0.824	-0.888	41.704	0.059	0.059	0.000	0.000	0.000	0.000
154	A	170	ALA	0	-0.013	-0.011	42.676	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	171	GLU	-1	-0.896	-0.943	43.965	0.029	0.029	0.000	0.000	0.000	0.000
156	A	172	SER	0	-0.046	-0.018	43.475	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	173	TYR	0	-0.017	-0.012	34.738	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	174	GLY	0	0.030	0.009	39.460	0.001	0.001	0.000	0.000	0.000	0.000
159	A	175	ASN	0	-0.017	-0.007	40.173	0.001	0.001	0.000	0.000	0.000	0.000
160	A	176	ASN	0	0.066	0.027	38.089	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	177	MET	0	-0.001	0.014	31.715	0.004	0.004	0.000	0.000	0.000	0.000
162	A	178	ASP	-1	-0.931	-0.962	35.467	0.024	0.024	0.000	0.000	0.000	0.000
163	A	179	ARG	1	0.781	0.844	36.585	-0.050	-0.050	0.000	0.000	0.000	0.000
164	A	180	LEU	0	-0.009	0.004	30.132	0.001	0.001	0.000	0.000	0.000	0.000
165	A	181	ILE	0	0.017	0.004	31.780	0.001	0.001	0.000	0.000	0.000	0.000
166	A	182	LYS	1	0.953	0.977	32.286	-0.030	-0.030	0.000	0.000	0.000	0.000
167	A	183	ASN	0	-0.034	-0.026	32.502	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	184	LEU	0	0.065	0.037	26.444	0.001	0.001	0.000	0.000	0.000	0.000
169	A	185	ARG	1	0.768	0.886	28.508	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	186	HIS	0	-0.053	-0.032	30.231	-0.009	-0.009	0.000	0.000	0.000	0.000
171	A	187	ASP	-1	-0.780	-0.835	28.403	0.060	0.060	0.000	0.000	0.000	0.000
172	A	188	LEU	0	-0.013	0.012	23.373	0.004	0.004	0.000	0.000	0.000	0.000
173	A	189	ASN	0	-0.026	-0.016	26.212	-0.012	-0.012	0.000	0.000	0.000	0.000
174	A	190	LEU	0	-0.016	-0.004	23.788	-0.011	-0.011	0.000	0.000	0.000	0.000
175	A	191	PRO	0	0.032	0.011	28.529	0.003	0.003	0.000	0.000	0.000	0.000
176	A	192	SER	0	-0.021	-0.009	30.830	0.003	0.003	0.000	0.000	0.000	0.000
177	A	193	LEU	0	0.023	0.025	24.596	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	194	PRO	0	0.042	0.021	26.614	0.009	0.009	0.000	0.000	0.000	0.000
179	A	195	ILE	0	-0.033	-0.004	27.415	0.007	0.007	0.000	0.000	0.000	0.000
180	A	196	ILE	0	0.007	0.010	27.243	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	197	GLN	0	0.003	-0.005	29.003	0.013	0.013	0.000	0.000	0.000	0.000
182	A	198	VAL	0	0.002	-0.006	30.018	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	199	ALA	0	-0.012	0.001	32.918	0.004	0.004	0.000	0.000	0.000	0.000
184	A	200	ILE	0	-0.005	-0.006	34.835	0.000	0.000	0.000	0.000	0.000	0.000
185	A	201	ALA	0	-0.009	0.002	36.076	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	202	SER	0	-0.058	-0.050	36.262	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	203	GLY	0	0.073	0.019	38.632	0.001	0.001	0.000	0.000	0.000	0.000
188	A	204	GLY	0	-0.032	0.000	40.237	0.001	0.001	0.000	0.000	0.000	0.000
189	A	205	GLY	0	0.047	0.021	43.821	0.000	0.000	0.000	0.000	0.000	0.000
190	A	206	TYR	0	-0.015	-0.020	45.325	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	207	ILE	0	0.000	-0.006	40.625	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	208	ASP	-1	-0.924	-0.965	42.903	0.029	0.029	0.000	0.000	0.000	0.000
193	A	209	LYS	1	0.855	0.922	44.988	-0.031	-0.031	0.000	0.000	0.000	0.000
194	A	210	VAL	0	0.020	0.022	38.867	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	211	ARG	1	0.783	0.841	39.164	-0.031	-0.031	0.000	0.000	0.000	0.000
196	A	212	GLU	-1	-0.960	-0.971	41.244	0.020	0.020	0.000	0.000	0.000	0.000
197	A	213	ALA	0	-0.013	-0.010	41.283	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	214	GLN	0	-0.003	-0.007	35.663	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	215	LEU	0	-0.003	-0.022	38.595	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	216	GLY	0	-0.034	-0.003	40.451	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	217	LEU	0	-0.008	0.012	36.630	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	218	LYS	1	0.862	0.922	39.716	-0.010	-0.010	0.000	0.000	0.000	0.000
203	A	219	LEU	0	0.026	0.014	36.860	0.000	0.000	0.000	0.000	0.000	0.000
204	A	220	SER	0	0.000	0.000	36.745	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	221	ASN	0	0.033	0.001	31.356	0.003	0.003	0.000	0.000	0.000	0.000
206	A	222	VAL	0	-0.010	0.004	32.060	0.002	0.002	0.000	0.000	0.000	0.000
207	A	223	VAL	0	0.002	0.010	31.920	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	224	CYS	0	-0.010	0.005	33.127	0.007	0.007	0.000	0.000	0.000	0.000
209	A	225	VAL	0	-0.004	0.010	31.333	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	226	ASP	-1	-0.749	-0.850	34.241	0.030	0.030	0.000	0.000	0.000	0.000
211	A	227	ALA	0	0.014	0.010	33.517	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	228	LYS	1	0.948	0.969	35.415	-0.020	-0.020	0.000	0.000	0.000	0.000
213	A	229	GLY	0	-0.041	-0.021	39.056	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	230	LEU	0	-0.014	0.011	32.637	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	231	PRO	0	-0.006	-0.006	35.018	0.003	0.003	0.000	0.000	0.000	0.000
216	A	232	LEU	0	0.004	0.010	34.920	0.006	0.006	0.000	0.000	0.000	0.000
217	A	233	LYS	1	0.837	0.908	30.865	-0.109	-0.109	0.000	0.000	0.000	0.000
218	A	234	SER	0	0.006	-0.003	36.089	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	235	ASP	-1	-0.830	-0.898	35.335	0.082	0.082	0.000	0.000	0.000	0.000
220	A	236	ASN	0	-0.054	-0.025	38.925	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	237	LEU	0	0.004	0.008	35.873	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	238	HIS	0	-0.037	-0.036	31.647	0.005	0.005	0.000	0.000	0.000	0.000
223	A	239	LEU	0	0.018	0.016	30.562	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	240	THR	0	-0.034	-0.017	30.942	0.009	0.009	0.000	0.000	0.000	0.000
225	A	241	THR	0	0.065	0.010	26.246	0.002	0.002	0.000	0.000	0.000	0.000
226	A	242	GLU	-1	-0.846	-0.928	28.424	0.053	0.053	0.000	0.000	0.000	0.000
227	A	243	ALA	0	-0.045	-0.012	30.686	-0.007	-0.007	0.000	0.000	0.000	0.000
228	A	244	GLN	0	0.005	-0.016	26.380	-0.011	-0.011	0.000	0.000	0.000	0.000
229	A	245	VAL	0	0.038	0.031	25.709	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	246	GLN	0	-0.038	-0.026	27.456	-0.012	-0.012	0.000	0.000	0.000	0.000
231	A	247	LEU	0	0.009	0.009	28.712	-0.008	-0.008	0.000	0.000	0.000	0.000
232	A	248	GLY	0	0.019	-0.001	25.391	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	249	LEU	0	0.020	0.010	26.147	-0.012	-0.012	0.000	0.000	0.000	0.000
234	A	250	SER	0	-0.028	-0.012	27.847	-0.012	-0.012	0.000	0.000	0.000	0.000
235	A	251	LEU	0	0.012	0.012	26.289	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	252	ALA	0	0.019	0.010	24.810	-0.008	-0.008	0.000	0.000	0.000	0.000
237	A	253	GLN	0	-0.042	-0.015	26.417	-0.008	-0.008	0.000	0.000	0.000	0.000
238	A	254	ALA	0	0.038	0.035	29.921	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	255	TYR	0	0.058	0.011	23.120	0.002	0.002	0.000	0.000	0.000	0.000
240	A	256	LEU	0	-0.040	-0.040	24.753	-0.008	-0.008	0.000	0.000	0.000	0.000
241	A	257	SER	0	-0.096	-0.060	28.337	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	258	ASN	0	-0.071	-0.038	31.281	0.001	0.001	0.000	0.000	0.000	0.000
243	A	259	PHE	0	-0.020	-0.013	28.014	0.003	0.003	0.000	0.000	0.000	0.000
244	A	260	CYS	0	-0.041	0.015	26.209	-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)