FMO DATABASE

FMODB ID: 98Z52

Calculation Name: 1U9C-A-Xray372

Preferred Name:

Target Type:

Ligand Name: 3-sulfinoalanine

ligand 3-letter code: CSD

PDB ID: 1U9C

Chain ID: A

ChEMBL ID:

UniProt ID: Q5KWF3

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	221
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CSD=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2747273.057564
FMO2-HF: Nuclear repulsion	2661781.39712
FMO2-HF: Total energy	-85491.660444
FMO2-MP2: Total energy	-85743.034946

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:1:MET)

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

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.
-2.727	-0.952	-0.028	-0.655	-1.092	0.004

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : -0.029

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	3	LYS	1	0.871	0.952	3.718	1.359	2.995	-0.027	-0.643	-0.966	0.004
4	A	4	ARG	1	0.831	0.908	5.285	0.240	0.379	-0.001	-0.012	-0.126	0.000
5	A	5	VAL	0	-0.007	0.000	8.244	0.033	0.033	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.028	0.006	11.890	0.057	0.057	0.000	0.000	0.000	0.000
7	A	7	MET	0	-0.030	-0.016	14.596	-0.004	-0.004	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.000	-0.003	17.626	0.015	0.015	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.009	-0.010	20.910	0.003	0.003	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.017	-0.038	24.070	0.007	0.007	0.000	0.000	0.000	0.000
11	A	11	ASN	0	0.014	-0.012	26.057	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	12	HIS	0	-0.036	0.002	29.465	0.004	0.004	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.033	0.007	32.930	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.047	-0.042	35.743	0.002	0.002	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.032	0.044	38.096	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	16	THR	0	0.018	0.001	41.204	0.002	0.002	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.915	-0.967	43.683	-0.048	-0.048	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.951	-0.996	45.443	-0.050	-0.050	0.000	0.000	0.000	0.000
19	A	19	HIS	1	0.851	0.958	42.090	0.052	0.052	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.934	0.973	38.423	0.059	0.059	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.047	-0.038	34.953	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.012	0.001	32.055	0.002	0.002	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.029	0.015	24.919	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	24	TRP	0	0.006	-0.001	28.829	0.009	0.009	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.031	0.013	25.549	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.898	-0.947	25.496	-0.131	-0.131	0.000	0.000	0.000	0.000
27	A	27	GLH	0	-0.053	-0.078	24.794	-0.013	-0.013	0.000	0.000	0.000	0.000
28	A	28	PHE	0	-0.028	-0.005	18.833	-0.015	-0.015	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.037	0.006	20.736	-0.021	-0.021	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.001	0.006	20.910	-0.012	-0.012	0.000	0.000	0.000	0.000
31	A	31	PRO	0	-0.022	-0.025	19.330	-0.013	-0.013	0.000	0.000	0.000	0.000
32	A	32	TYR	0	0.017	0.019	15.464	-0.033	-0.033	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.023	0.019	15.859	-0.037	-0.037	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.022	0.018	16.455	-0.014	-0.014	0.000	0.000	0.000	0.000
35	A	35	PHE	0	-0.053	-0.047	12.645	-0.036	-0.036	0.000	0.000	0.000	0.000
36	A	36	GLN	0	0.016	0.003	11.857	-0.114	-0.114	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.953	-0.973	12.241	-0.222	-0.222	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.848	0.935	11.288	0.418	0.418	0.000	0.000	0.000	0.000
39	A	39	GLY	0	-0.047	-0.017	8.829	-0.065	-0.065	0.000	0.000	0.000	0.000
40	A	40	TYR	0	-0.033	-0.023	6.985	-0.236	-0.236	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.872	-0.923	5.690	0.076	0.076	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.024	0.007	7.665	0.050	0.050	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.852	0.923	11.388	0.218	0.218	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.002	-0.011	13.393	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.012	-0.009	17.010	0.017	0.017	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.008	-0.001	19.306	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	ILE	0	0.003	0.015	22.946	0.001	0.001	0.000	0.000	0.000	0.000
48	A	48	GLN	0	-0.032	-0.035	25.378	0.004	0.004	0.000	0.000	0.000	0.000
49	A	49	GLY	0	-0.032	-0.003	22.775	0.005	0.005	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.041	-0.017	23.096	0.007	0.007	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.929	-0.952	24.426	-0.099	-0.099	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.041	-0.020	24.287	0.005	0.005	0.000	0.000	0.000	0.000
53	A	53	PRO	0	-0.031	0.013	27.268	0.002	0.002	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.023	-0.002	27.425	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.836	-0.913	31.099	-0.075	-0.075	0.000	0.000	0.000	0.000
56	A	56	PRO	0	0.060	0.020	33.738	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.894	0.941	36.312	0.067	0.067	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.061	-0.018	31.262	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.025	-0.023	31.447	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	60	ASN	0	-0.036	-0.044	33.072	0.001	0.001	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.935	-0.945	33.616	-0.063	-0.063	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.883	0.961	29.465	0.087	0.087	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.816	-0.902	26.805	-0.099	-0.099	0.000	0.000	0.000	0.000
64	A	64	PRO	0	-0.021	-0.027	27.314	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.039	-0.007	23.008	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	66	TRP	0	0.019	-0.004	22.460	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.041	0.035	23.594	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.917	-0.971	17.758	-0.188	-0.188	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.021	-0.006	19.933	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.874	-0.971	20.864	-0.111	-0.111	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.050	-0.026	21.549	0.007	0.007	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.033	0.014	18.386	0.004	0.004	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.032	-0.010	20.055	0.003	0.003	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.934	0.969	22.899	0.114	0.114	0.000	0.000	0.000	0.000
75	A	75	HIS	0	-0.066	-0.031	18.877	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.005	0.022	19.729	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.021	0.004	16.970	0.012	0.012	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.953	0.974	19.078	0.092	0.092	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.045	-0.012	19.133	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.007	0.001	18.337	0.013	0.013	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.919	0.944	19.370	0.076	0.076	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.916	-0.952	15.606	-0.089	-0.089	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.818	-0.907	14.952	-0.153	-0.153	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.024	-0.010	15.686	-0.025	-0.025	0.000	0.000	0.000	0.000
85	A	85	HIS	1	0.854	0.928	13.852	0.130	0.130	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.014	0.009	9.781	0.027	0.027	0.000	0.000	0.000	0.000
87	A	87	PHE	0	0.004	0.013	8.850	0.072	0.072	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.869	-0.939	7.758	-1.586	-1.586	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.025	0.006	11.008	0.062	0.062	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.026	0.006	14.188	0.007	0.007	0.000	0.000	0.000	0.000
91	A	91	PHE	0	0.005	-0.011	17.033	0.006	0.006	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.010	-0.004	19.109	0.011	0.011	0.000	0.000	0.000	0.000
93	A	93	PRO	0	0.011	-0.013	21.338	0.010	0.010	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.035	0.023	24.350	0.006	0.006	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.037	0.017	28.134	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	HIS	1	0.799	0.849	31.154	0.079	0.079	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.041	0.040	32.284	0.003	0.003	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.036	0.002	28.073	0.003	0.003	0.000	0.000	0.000	0.000
99	A	99	MET	0	-0.033	-0.004	30.770	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	100	PHE	0	-0.048	-0.033	33.803	0.004	0.004	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.780	-0.863	29.758	-0.103	-0.103	0.000	0.000	0.000	0.000
102	A	102	PHE	0	-0.009	-0.017	25.010	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	103	PRO	0	-0.009	0.012	29.370	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.902	-0.958	31.653	-0.077	-0.077	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.019	0.007	26.873	0.000	0.000	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.764	-0.901	27.645	-0.092	-0.092	0.000	0.000	0.000	0.000
107	A	107	THR	0	-0.056	-0.025	22.750	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.024	0.003	22.658	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	109	GLN	0	-0.029	-0.013	24.019	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	110	TYR	0	-0.045	-0.015	21.044	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	111	VAL	0	0.019	0.000	18.653	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.002	-0.003	20.364	-0.018	-0.018	0.000	0.000	0.000	0.000
113	A	113	GLN	0	-0.028	-0.017	22.071	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	114	GLN	0	-0.005	-0.007	18.958	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	115	PHE	0	0.020	0.010	14.585	-0.013	-0.013	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.038	-0.020	18.499	-0.022	-0.022	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.888	-0.948	21.138	-0.124	-0.124	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.922	-0.956	16.165	-0.189	-0.189	0.000	0.000	0.000	0.000
119	A	119	GLY	0	-0.078	-0.029	16.589	-0.038	-0.038	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.919	0.966	9.860	0.437	0.437	0.000	0.000	0.000	0.000
121	A	121	ILE	0	-0.004	0.002	13.420	0.053	0.053	0.000	0.000	0.000	0.000
122	A	122	ILE	0	0.016	0.012	16.896	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.008	-0.003	19.736	0.013	0.013	0.000	0.000	0.000	0.000
124	A	124	ALA	0	-0.001	0.010	21.337	0.003	0.003	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.023	0.010	24.185	0.006	0.006	0.000	0.000	0.000	0.000
126	A	126	CSD	-1	-0.760	-0.808	26.511	-0.103	-0.103	0.000	0.000	0.000	0.000
127	A	127	HIS	1	0.744	0.811	30.231	0.100	0.100	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.056	0.058	26.650	0.003	0.003	0.000	0.000	0.000	0.000
129	A	129	PRO	0	-0.012	-0.029	27.283	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	130	SER	0	0.020	0.003	28.651	0.004	0.004	0.000	0.000	0.000	0.000
131	A	131	GLY	0	-0.009	-0.003	26.897	0.005	0.005	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.010	-0.020	24.854	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.058	-0.006	28.318	0.005	0.005	0.000	0.000	0.000	0.000
134	A	134	ASN	0	0.003	-0.014	31.313	0.007	0.007	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.025	0.038	26.607	0.002	0.002	0.000	0.000	0.000	0.000
136	A	136	THR	0	-0.035	-0.026	28.105	0.001	0.001	0.000	0.000	0.000	0.000
137	A	137	TYR	0	0.034	0.026	24.010	-0.011	-0.011	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.913	0.943	25.961	0.089	0.089	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.936	-0.966	28.252	-0.081	-0.081	0.000	0.000	0.000	0.000
140	A	140	GLY	0	-0.004	0.008	30.799	0.005	0.005	0.000	0.000	0.000	0.000
141	A	141	THR	0	-0.072	-0.035	30.639	0.004	0.004	0.000	0.000	0.000	0.000
142	A	142	PRO	0	0.008	-0.004	30.224	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	143	ILE	0	0.042	0.022	24.443	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.026	-0.020	27.904	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.959	0.988	29.826	0.079	0.079	0.000	0.000	0.000	0.000
146	A	146	GLY	0	-0.045	-0.027	31.119	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.882	0.967	24.153	0.161	0.161	0.000	0.000	0.000	0.000
148	A	148	THR	0	-0.041	-0.026	29.169	0.009	0.009	0.000	0.000	0.000	0.000
149	A	149	VAL	0	-0.042	-0.023	28.203	-0.011	-0.011	0.000	0.000	0.000	0.000
150	A	150	THR	0	-0.017	-0.025	29.115	0.011	0.011	0.000	0.000	0.000	0.000
151	A	151	SER	0	-0.003	-0.020	30.213	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	152	PHE	0	-0.020	-0.005	32.149	0.005	0.005	0.000	0.000	0.000	0.000
153	A	153	THR	0	-0.035	-0.030	34.415	0.004	0.004	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.753	-0.879	37.735	-0.069	-0.069	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.978	-1.000	40.890	-0.058	-0.058	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.726	-0.846	36.594	-0.084	-0.084	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.747	-0.840	38.003	-0.077	-0.077	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.930	0.961	40.657	0.058	0.058	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.894	-0.917	42.654	-0.056	-0.056	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.080	-0.048	39.140	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.020	0.020	42.568	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.032	-0.026	39.673	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.833	-0.930	42.275	-0.056	-0.056	0.000	0.000	0.000	0.000
164	A	164	VAL	0	-0.039	-0.021	43.246	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	HIS	0	-0.039	-0.016	43.090	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	MET	0	-0.058	-0.015	38.417	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	167	PRO	0	0.002	0.013	38.050	0.003	0.003	0.000	0.000	0.000	0.000
168	A	168	PHE	0	-0.009	-0.008	34.446	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	LEU	0	0.035	0.024	39.312	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	170	LEU	0	0.037	0.013	31.870	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.748	-0.855	35.925	-0.076	-0.076	0.000	0.000	0.000	0.000
172	A	172	SER	0	-0.092	-0.075	37.014	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	THR	0	-0.030	-0.025	36.422	0.003	0.003	0.000	0.000	0.000	0.000
174	A	174	LEU	0	0.003	0.000	31.345	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.895	0.947	35.011	0.070	0.070	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.056	-0.014	37.551	0.002	0.002	0.000	0.000	0.000	0.000
177	A	177	ARG	1	0.829	0.921	34.310	0.081	0.081	0.000	0.000	0.000	0.000
178	A	178	GLY	0	-0.020	-0.016	35.153	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.014	0.025	32.454	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.048	-0.022	33.194	0.011	0.011	0.000	0.000	0.000	0.000
181	A	181	PHE	0	-0.015	-0.013	33.325	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	182	VAL	0	-0.013	-0.004	32.130	0.006	0.006	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.842	0.920	33.814	0.067	0.067	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.066	0.045	35.156	0.003	0.003	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.003	-0.001	36.180	0.002	0.002	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.885	0.948	37.266	0.052	0.052	0.000	0.000	0.000	0.000
187	A	187	TRP	0	-0.055	-0.042	35.955	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	THR	0	-0.072	-0.034	35.301	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.830	-0.880	28.917	-0.130	-0.130	0.000	0.000	0.000	0.000
190	A	190	PHE	0	0.010	0.010	30.783	0.004	0.004	0.000	0.000	0.000	0.000
191	A	191	SER	0	0.039	0.006	25.679	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	192	VAL	0	-0.071	-0.034	26.721	0.005	0.005	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.787	0.849	17.846	0.254	0.254	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.814	-0.882	24.192	-0.122	-0.122	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.023	-0.003	21.993	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	196	ASN	0	0.034	0.019	18.422	-0.033	-0.033	0.000	0.000	0.000	0.000
197	A	197	LEU	0	-0.035	0.002	19.970	-0.019	-0.019	0.000	0.000	0.000	0.000
198	A	198	ILE	0	0.001	0.000	18.853	0.017	0.017	0.000	0.000	0.000	0.000
199	A	199	THR	0	0.020	0.010	22.883	0.003	0.003	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.065	0.028	25.842	0.003	0.003	0.000	0.000	0.000	0.000
201	A	201	GLN	0	0.005	0.009	27.683	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	ASN	0	-0.010	-0.020	30.570	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	PRO	0	0.022	0.021	29.297	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	204	GLN	0	0.120	0.050	28.823	-0.010	-0.010	0.000	0.000	0.000	0.000
205	A	205	SER	0	0.001	0.000	28.225	0.001	0.001	0.000	0.000	0.000	0.000
206	A	206	SER	0	-0.037	-0.014	24.414	-0.016	-0.016	0.000	0.000	0.000	0.000
207	A	207	ARG	1	1.040	1.015	22.237	0.139	0.139	0.000	0.000	0.000	0.000
208	A	208	SER	0	-0.020	-0.015	22.430	-0.022	-0.022	0.000	0.000	0.000	0.000
209	A	209	THR	0	-0.016	-0.028	22.121	-0.010	-0.010	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.012	-0.004	18.629	-0.024	-0.024	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.864	-0.942	17.998	-0.283	-0.283	0.000	0.000	0.000	0.000
212	A	212	LYS	1	0.810	0.907	18.357	0.155	0.155	0.000	0.000	0.000	0.000
213	A	213	VAL	0	-0.037	-0.010	14.818	-0.018	-0.018	0.000	0.000	0.000	0.000
214	A	214	VAL	0	0.035	0.021	13.536	-0.079	-0.079	0.000	0.000	0.000	0.000
215	A	215	ALA	0	0.016	0.025	13.584	-0.049	-0.049	0.000	0.000	0.000	0.000
216	A	216	ALA	0	-0.018	-0.016	14.826	-0.012	-0.012	0.000	0.000	0.000	0.000
217	A	217	LEU	0	-0.058	-0.047	10.036	-0.049	-0.049	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.860	-0.936	10.035	-0.465	-0.465	0.000	0.000	0.000	0.000
219	A	219	GLU	-1	-0.862	-0.910	11.246	-0.254	-0.254	0.000	0.000	0.000	0.000
220	A	220	ARG	1	0.768	0.897	10.084	0.580	0.580	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.919	-0.945	5.949	-2.094	-2.094	0.000	0.000	0.000	0.000

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