FMO DATABASE

FMODB ID: LJ279

Calculation Name: 4RCT-A-Xray372

Preferred Name:

Target Type:

Ligand Name: s,s-(2-hydroxyethyl)thiocysteine

ligand 3-letter code: CME

PDB ID: 4RCT

Chain ID: A

ChEMBL ID:

UniProt ID: Q5F9M9

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:

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	347
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5751940.67095
FMO2-HF: Nuclear repulsion	5610479.017579
FMO2-HF: Total energy	-141461.653372
FMO2-MP2: Total energy	-141873.715542

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:SER)

Summations of interaction energy for fragment #1(A:-1: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.
-6.548	-2.161	0.831	-1.949	-3.267	-0.007

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.056 / q_NPA : 0.018

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	1	MET	0	0.003	-0.008	2.415	-3.168	-0.991	0.625	-0.875	-1.926	0.004
4	A	2	ASN	0	-0.012	-0.003	2.838	-4.121	-1.972	0.207	-1.065	-1.290	-0.011
5	A	3	THR	0	0.040	0.033	5.534	0.214	0.214	0.000	0.000	0.000	0.000
6	A	4	VAL	0	-0.048	-0.018	8.765	-0.092	-0.092	0.000	0.000	0.000	0.000
7	A	5	PHE	0	0.022	0.003	11.776	0.047	0.047	0.000	0.000	0.000	0.000
8	A	6	SER	0	0.030	0.012	15.136	-0.023	-0.023	0.000	0.000	0.000	0.000
9	A	7	ASN	0	-0.081	-0.031	14.904	0.008	0.008	0.000	0.000	0.000	0.000
10	A	8	ILE	0	0.044	0.032	19.037	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	9	ALA	0	0.020	-0.012	22.705	0.007	0.007	0.000	0.000	0.000	0.000
12	A	10	ASN	0	-0.043	-0.020	24.116	0.003	0.003	0.000	0.000	0.000	0.000
13	A	11	ALA	0	0.067	0.052	20.686	0.006	0.006	0.000	0.000	0.000	0.000
14	A	12	LYS	1	0.951	0.990	16.314	0.072	0.072	0.000	0.000	0.000	0.000
15	A	13	ILE	0	-0.003	0.006	13.603	0.006	0.006	0.000	0.000	0.000	0.000
16	A	14	THR	0	-0.006	0.002	11.351	0.022	0.022	0.000	0.000	0.000	0.000
17	A	15	GLU	-1	-0.953	-0.973	9.160	-0.382	-0.382	0.000	0.000	0.000	0.000
18	A	16	LYS	1	0.935	0.961	9.326	0.581	0.581	0.000	0.000	0.000	0.000
19	A	17	SER	0	0.013	0.014	13.163	0.015	0.015	0.000	0.000	0.000	0.000
20	A	18	LEU	0	0.043	0.008	15.624	-0.029	-0.029	0.000	0.000	0.000	0.000
21	A	19	ASN	0	0.043	0.014	16.720	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	20	ALA	0	-0.039	-0.015	17.312	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	21	VAL	0	0.003	0.002	12.223	-0.027	-0.027	0.000	0.000	0.000	0.000
24	A	22	TRP	0	0.042	0.017	15.244	-0.025	-0.025	0.000	0.000	0.000	0.000
25	A	23	MET	0	-0.025	0.002	17.534	0.002	0.002	0.000	0.000	0.000	0.000
26	A	24	ASP	-1	-1.003	-0.990	15.166	-0.310	-0.310	0.000	0.000	0.000	0.000
27	A	25	LEU	0	-0.036	-0.032	12.705	-0.012	-0.012	0.000	0.000	0.000	0.000
28	A	26	PHE	0	0.014	0.002	16.800	0.010	0.010	0.000	0.000	0.000	0.000
29	A	27	LYS	1	0.859	0.938	20.436	0.138	0.138	0.000	0.000	0.000	0.000
30	A	28	SER	0	-0.085	-0.032	17.956	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	29	ALA	0	-0.037	-0.001	19.345	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	30	ASP	-1	-0.788	-0.897	20.801	-0.113	-0.113	0.000	0.000	0.000	0.000
33	A	31	GLU	-1	-0.866	-0.927	22.142	-0.032	-0.032	0.000	0.000	0.000	0.000
34	A	32	VAL	0	-0.020	-0.009	20.758	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	33	LEU	0	-0.025	-0.001	20.639	0.011	0.011	0.000	0.000	0.000	0.000
36	A	34	MET	0	-0.015	-0.008	20.789	0.000	0.000	0.000	0.000	0.000	0.000
37	A	35	ALA	0	0.012	0.025	21.766	0.003	0.003	0.000	0.000	0.000	0.000
38	A	36	THR	0	0.014	0.008	22.197	0.008	0.008	0.000	0.000	0.000	0.000
39	A	37	GLY	0	0.031	0.022	24.583	0.003	0.003	0.000	0.000	0.000	0.000
40	A	38	TYR	0	-0.071	-0.080	26.787	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	39	VAL	0	0.021	0.015	27.675	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	40	SER	0	-0.023	-0.018	30.058	0.002	0.002	0.000	0.000	0.000	0.000
43	A	41	ASN	0	0.053	0.007	32.627	0.000	0.000	0.000	0.000	0.000	0.000
44	A	42	ASP	-1	-0.808	-0.908	33.213	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	43	ALA	0	-0.005	-0.004	28.860	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	44	VAL	0	0.015	0.007	30.543	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	45	VAL	0	0.013	0.000	32.285	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	46	GLU	-1	-0.803	-0.902	31.580	-0.030	-0.030	0.000	0.000	0.000	0.000
49	A	47	LEU	0	-0.009	0.007	27.045	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	48	HIS	0	0.008	-0.001	30.254	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	49	LYS	1	0.966	0.994	33.419	0.026	0.026	0.000	0.000	0.000	0.000
52	A	50	ILE	0	-0.062	-0.023	27.669	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	51	LEU	0	-0.022	-0.009	27.972	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	52	GLU	-1	-0.905	-0.949	31.288	-0.030	-0.030	0.000	0.000	0.000	0.000
55	A	53	LEU	0	-0.080	-0.039	32.902	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	54	ASN	0	-0.084	-0.034	29.054	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	55	ASP	-1	-0.864	-0.933	30.885	-0.073	-0.073	0.000	0.000	0.000	0.000
58	A	56	HIS	0	-0.051	-0.029	23.913	0.007	0.007	0.000	0.000	0.000	0.000
59	A	57	ILE	0	-0.063	-0.013	24.025	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	58	GLN	0	0.010	-0.008	26.634	0.013	0.013	0.000	0.000	0.000	0.000
61	A	59	LYS	1	0.913	0.961	26.534	0.020	0.020	0.000	0.000	0.000	0.000
62	A	60	ILE	0	-0.019	-0.025	25.705	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	61	ASP	-1	-0.872	-0.929	25.847	0.009	0.009	0.000	0.000	0.000	0.000
64	A	62	LEU	0	-0.022	-0.014	25.569	0.001	0.001	0.000	0.000	0.000	0.000
65	A	63	LEU	0	-0.020	-0.006	25.723	0.001	0.001	0.000	0.000	0.000	0.000
66	A	64	VAL	0	-0.016	-0.018	26.817	0.003	0.003	0.000	0.000	0.000	0.000
67	A	65	GLY	0	-0.044	-0.027	28.182	0.000	0.000	0.000	0.000	0.000	0.000
68	A	66	MET	0	-0.007	0.009	28.744	0.005	0.005	0.000	0.000	0.000	0.000
69	A	67	HIS	0	0.027	0.002	31.318	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	68	TYR	0	-0.042	-0.014	34.223	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	69	LEU	0	-0.007	-0.004	34.828	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	70	GLU	-1	-0.935	-0.942	33.659	0.053	0.053	0.000	0.000	0.000	0.000
73	A	71	GLY	0	0.012	0.007	36.565	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	72	PHE	0	0.018	0.011	34.774	0.001	0.001	0.000	0.000	0.000	0.000
75	A	73	SER	0	0.079	0.057	38.124	0.000	0.000	0.000	0.000	0.000	0.000
76	A	74	HIS	0	0.072	0.015	39.806	0.001	0.001	0.000	0.000	0.000	0.000
77	A	75	LEU	0	0.025	0.025	39.779	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	76	GLN	0	0.021	0.003	34.767	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	77	TYR	0	0.041	0.020	36.594	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	78	ASP	-1	-0.805	-0.922	38.557	0.006	0.006	0.000	0.000	0.000	0.000
81	A	79	SER	0	-0.089	-0.044	36.248	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	80	LEU	0	0.006	0.000	32.074	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	81	CME	0	0.008	0.022	35.692	0.000	0.000	0.000	0.000	0.000	0.000
84	A	82	LYS	1	0.920	0.963	38.693	0.004	0.004	0.000	0.000	0.000	0.000
85	A	83	LEU	0	0.021	0.016	31.058	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	84	ASN	0	-0.004	-0.017	35.205	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	85	ASP	-1	-0.891	-0.943	36.142	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	86	PHE	0	-0.015	-0.001	33.572	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	87	LEU	0	-0.003	0.003	31.354	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	88	ARG	1	0.923	0.959	34.928	0.000	0.000	0.000	0.000	0.000	0.000
91	A	89	HIS	0	-0.087	-0.040	37.441	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	90	GLU	-1	-0.887	-0.942	35.750	-0.034	-0.034	0.000	0.000	0.000	0.000
93	A	91	LYS	1	0.864	0.935	35.323	0.029	0.029	0.000	0.000	0.000	0.000
94	A	92	ARG	1	0.817	0.908	30.021	0.046	0.046	0.000	0.000	0.000	0.000
95	A	93	GLY	0	-0.012	0.003	30.307	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	94	ALA	0	-0.011	-0.007	30.626	0.001	0.001	0.000	0.000	0.000	0.000
97	A	95	VAL	0	0.020	0.018	30.513	0.001	0.001	0.000	0.000	0.000	0.000
98	A	96	TYR	0	-0.039	-0.019	29.526	0.002	0.002	0.000	0.000	0.000	0.000
99	A	97	VAL	0	0.026	0.014	31.336	0.001	0.001	0.000	0.000	0.000	0.000
100	A	98	SER	0	-0.004	-0.023	30.553	0.003	0.003	0.000	0.000	0.000	0.000
101	A	99	PRO	0	-0.008	-0.003	32.619	0.001	0.001	0.000	0.000	0.000	0.000
102	A	100	PHE	0	-0.001	-0.006	33.879	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	101	VAL	0	0.001	0.003	30.123	0.004	0.004	0.000	0.000	0.000	0.000
104	A	102	LYS	1	0.979	1.005	31.672	-0.060	-0.060	0.000	0.000	0.000	0.000
105	A	103	PHE	0	0.036	0.025	22.822	0.009	0.009	0.000	0.000	0.000	0.000
106	A	104	HIS	0	0.129	0.023	24.743	-0.014	-0.014	0.000	0.000	0.000	0.000
107	A	105	GLY	0	-0.031	0.008	21.821	0.003	0.003	0.000	0.000	0.000	0.000
108	A	106	LYS	1	0.793	0.888	19.560	-0.101	-0.101	0.000	0.000	0.000	0.000
109	A	107	MET	0	-0.068	-0.037	17.329	0.030	0.030	0.000	0.000	0.000	0.000
110	A	108	TYR	0	0.005	-0.006	16.812	-0.021	-0.021	0.000	0.000	0.000	0.000
111	A	109	SER	0	-0.007	-0.008	16.013	0.004	0.004	0.000	0.000	0.000	0.000
112	A	110	PHE	0	0.016	0.006	15.561	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	111	LYS	1	0.894	0.940	16.499	0.046	0.046	0.000	0.000	0.000	0.000
114	A	112	ASN	0	0.043	0.012	16.901	0.015	0.015	0.000	0.000	0.000	0.000
115	A	113	TYR	0	0.039	0.022	17.946	-0.028	-0.028	0.000	0.000	0.000	0.000
116	A	114	GLN	0	-0.033	-0.028	17.651	0.014	0.014	0.000	0.000	0.000	0.000
117	A	115	LYS	1	0.875	0.948	12.155	0.410	0.410	0.000	0.000	0.000	0.000
118	A	116	ILE	0	-0.004	0.011	13.378	0.030	0.030	0.000	0.000	0.000	0.000
119	A	117	ASN	0	-0.057	-0.051	10.371	-0.046	-0.046	0.000	0.000	0.000	0.000
120	A	118	GLY	0	0.023	0.010	11.409	0.051	0.051	0.000	0.000	0.000	0.000
121	A	119	LEU	0	-0.028	-0.008	11.497	-0.036	-0.036	0.000	0.000	0.000	0.000
122	A	120	ILE	0	0.023	0.012	12.209	0.009	0.009	0.000	0.000	0.000	0.000
123	A	121	GLY	0	0.046	-0.003	13.567	0.026	0.026	0.000	0.000	0.000	0.000
124	A	122	SER	0	-0.010	-0.044	16.087	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	123	ALA	0	0.059	0.031	18.734	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	124	ASN	0	0.047	0.022	20.617	0.006	0.006	0.000	0.000	0.000	0.000
127	A	125	LEU	0	-0.007	0.005	23.442	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	126	THR	0	0.000	0.004	24.176	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	127	CYS	0	-0.026	-0.009	25.959	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	128	PHE	0	0.040	0.032	20.696	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	129	TRP	0	-0.023	-0.045	23.329	-0.015	-0.015	0.000	0.000	0.000	0.000
132	A	130	ASP	-1	-0.877	-0.948	25.550	-0.032	-0.032	0.000	0.000	0.000	0.000
133	A	131	SER	0	-0.016	-0.017	24.345	0.000	0.000	0.000	0.000	0.000	0.000
134	A	132	THR	0	-0.054	-0.009	24.885	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	133	GLU	-1	-0.818	-0.902	20.272	-0.031	-0.031	0.000	0.000	0.000	0.000
136	A	134	ARG	1	0.755	0.838	25.053	0.015	0.015	0.000	0.000	0.000	0.000
137	A	135	THR	0	-0.036	-0.026	23.984	0.001	0.001	0.000	0.000	0.000	0.000
138	A	136	TYR	0	-0.055	-0.053	17.728	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	137	GLU	-1	-0.794	-0.853	19.061	0.065	0.065	0.000	0.000	0.000	0.000
140	A	138	THR	0	-0.034	-0.030	14.846	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	139	MET	0	-0.053	0.008	13.562	0.029	0.029	0.000	0.000	0.000	0.000
142	A	140	LEU	0	0.018	0.007	7.359	-0.013	-0.013	0.000	0.000	0.000	0.000
143	A	141	HIS	0	-0.008	-0.001	8.122	0.017	0.017	0.000	0.000	0.000	0.000
144	A	142	LEU	0	-0.018	-0.008	6.960	0.024	0.024	0.000	0.000	0.000	0.000
145	A	143	ASN	0	0.019	0.001	4.994	-0.038	0.023	-0.001	-0.009	-0.051	0.000
146	A	144	GLY	0	0.069	0.027	7.820	0.240	0.240	0.000	0.000	0.000	0.000
147	A	145	LYS	1	1.006	1.000	9.177	-0.104	-0.104	0.000	0.000	0.000	0.000
148	A	146	PRO	0	0.021	-0.013	7.247	-0.041	-0.041	0.000	0.000	0.000	0.000
149	A	147	ALA	0	0.039	0.040	10.200	-0.027	-0.027	0.000	0.000	0.000	0.000
150	A	148	GLN	0	-0.031	-0.013	11.794	-0.062	-0.062	0.000	0.000	0.000	0.000
151	A	149	ILE	0	-0.016	-0.005	12.469	-0.021	-0.021	0.000	0.000	0.000	0.000
152	A	150	LEU	0	0.055	0.033	13.004	-0.024	-0.024	0.000	0.000	0.000	0.000
153	A	151	GLN	0	0.021	0.006	15.231	-0.051	-0.051	0.000	0.000	0.000	0.000
154	A	152	ALA	0	-0.010	-0.007	17.704	-0.018	-0.018	0.000	0.000	0.000	0.000
155	A	153	ASP	-1	-0.870	-0.929	17.841	0.241	0.241	0.000	0.000	0.000	0.000
156	A	154	ILE	0	-0.037	-0.016	17.323	-0.013	-0.013	0.000	0.000	0.000	0.000
157	A	155	GLN	0	0.012	0.001	20.854	-0.010	-0.010	0.000	0.000	0.000	0.000
158	A	156	SER	0	-0.021	-0.018	23.014	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	157	THR	0	-0.056	-0.034	22.498	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	158	ILE	0	0.004	0.002	24.637	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	159	HIS	0	-0.005	0.004	27.237	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	160	LYS	1	0.887	0.942	27.134	-0.107	-0.107	0.000	0.000	0.000	0.000
163	A	161	LEU	0	-0.038	-0.017	27.070	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	162	GLY	0	-0.001	0.017	30.101	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	163	LYS	1	0.943	0.968	31.310	-0.041	-0.041	0.000	0.000	0.000	0.000
166	A	164	ASN	0	0.087	0.047	34.682	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	165	ILE	0	0.030	0.007	35.402	0.001	0.001	0.000	0.000	0.000	0.000
168	A	166	GLN	0	-0.009	-0.019	37.036	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	167	GLU	-1	-1.029	-1.014	38.983	0.018	0.018	0.000	0.000	0.000	0.000
170	A	168	VAL	0	-0.073	-0.017	37.919	0.003	0.003	0.000	0.000	0.000	0.000
171	A	169	GLU	-1	-0.890	-0.928	41.105	0.015	0.015	0.000	0.000	0.000	0.000
172	A	170	ARG	1	0.935	0.971	42.660	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	171	PRO	0	-0.028	-0.018	40.684	0.000	0.000	0.000	0.000	0.000	0.000
174	A	172	SER	0	0.002	0.004	43.572	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	173	LYS	1	0.927	0.959	45.416	-0.025	-0.025	0.000	0.000	0.000	0.000
176	A	174	PHE	0	-0.006	-0.001	41.478	0.001	0.001	0.000	0.000	0.000	0.000
177	A	175	ILE	0	-0.022	-0.006	39.316	0.000	0.000	0.000	0.000	0.000	0.000
178	A	176	GLU	-1	-0.917	-0.966	42.153	0.014	0.014	0.000	0.000	0.000	0.000
179	A	177	HIS	0	-0.079	-0.046	38.964	0.003	0.003	0.000	0.000	0.000	0.000
180	A	178	ASN	0	0.053	0.027	38.360	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	179	SER	0	0.000	0.000	37.920	0.001	0.001	0.000	0.000	0.000	0.000
182	A	180	HIS	1	0.864	0.921	35.039	-0.024	-0.024	0.000	0.000	0.000	0.000
183	A	181	LEU	0	0.049	0.021	35.809	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	182	GLU	-1	-0.808	-0.916	35.339	0.019	0.019	0.000	0.000	0.000	0.000
185	A	183	ASN	0	-0.076	-0.032	31.520	0.002	0.002	0.000	0.000	0.000	0.000
186	A	184	CME	0	-0.064	0.006	31.697	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	185	LEU	0	0.009	-0.009	29.218	0.003	0.003	0.000	0.000	0.000	0.000
188	A	186	GLY	0	-0.013	-0.016	33.406	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	187	VAL	0	-0.038	-0.006	36.423	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	188	GLN	0	-0.016	-0.006	37.937	0.001	0.001	0.000	0.000	0.000	0.000
191	A	189	LYS	1	0.915	0.969	40.638	-0.015	-0.015	0.000	0.000	0.000	0.000
192	A	190	ILE	0	-0.039	-0.019	42.957	0.001	0.001	0.000	0.000	0.000	0.000
193	A	191	ALA	0	0.017	0.009	46.597	0.000	0.000	0.000	0.000	0.000	0.000
194	A	192	PRO	0	0.060	0.010	48.838	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	193	GLU	-1	-0.883	-0.948	51.788	0.015	0.015	0.000	0.000	0.000	0.000
196	A	194	GLN	0	0.028	0.002	49.544	0.000	0.000	0.000	0.000	0.000	0.000
197	A	195	ILE	0	-0.012	0.022	49.266	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	196	ARG	1	0.955	0.978	53.022	-0.011	-0.011	0.000	0.000	0.000	0.000
199	A	197	GLN	0	-0.046	-0.037	56.368	0.000	0.000	0.000	0.000	0.000	0.000
200	A	198	LEU	0	0.010	0.021	51.760	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	199	PHE	0	-0.003	-0.020	52.042	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	200	ALA	0	-0.033	0.000	57.174	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	201	GLN	0	-0.021	0.003	56.914	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	202	THR	0	0.002	-0.004	61.132	0.000	0.000	0.000	0.000	0.000	0.000
205	A	203	SER	0	-0.029	-0.023	58.655	0.000	0.000	0.000	0.000	0.000	0.000
206	A	204	GLU	-1	-0.929	-0.953	61.310	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	205	TYR	0	0.015	0.012	58.810	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	206	HIS	0	-0.021	-0.023	59.068	0.000	0.000	0.000	0.000	0.000	0.000
209	A	207	PHE	0	0.025	0.018	56.300	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	208	SER	0	0.019	0.008	57.028	0.000	0.000	0.000	0.000	0.000	0.000
211	A	209	ILE	0	-0.005	-0.016	51.866	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	210	PRO	0	-0.055	-0.026	54.088	0.000	0.000	0.000	0.000	0.000	0.000
213	A	211	ALA	0	0.035	0.026	51.382	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	212	LYS	1	0.907	0.959	50.218	0.013	0.013	0.000	0.000	0.000	0.000
215	A	213	THR	0	0.030	-0.001	50.545	0.000	0.000	0.000	0.000	0.000	0.000
216	A	214	GLU	-1	-0.897	-0.943	49.554	-0.016	-0.016	0.000	0.000	0.000	0.000
217	A	215	GLU	-1	-0.918	-0.953	48.831	-0.017	-0.017	0.000	0.000	0.000	0.000
218	A	216	LYS	1	0.943	0.952	44.932	0.026	0.026	0.000	0.000	0.000	0.000
219	A	217	SER	0	0.037	0.016	44.449	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	218	ASN	0	0.036	0.015	45.637	0.002	0.002	0.000	0.000	0.000	0.000
221	A	219	LEU	0	0.066	0.040	44.407	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	220	ASN	0	-0.019	-0.017	44.034	0.001	0.001	0.000	0.000	0.000	0.000
223	A	221	VAL	0	0.013	0.006	40.295	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	222	PHE	0	-0.026	0.010	36.345	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	223	PHE	0	-0.078	-0.044	39.363	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	224	GLY	0	-0.012	0.004	41.407	0.000	0.000	0.000	0.000	0.000	0.000
227	A	225	GLU	-1	-0.960	-0.971	39.334	-0.039	-0.039	0.000	0.000	0.000	0.000
228	A	226	GLY	0	0.024	0.011	35.281	0.000	0.000	0.000	0.000	0.000	0.000
229	A	227	ARG	1	0.900	0.951	30.763	0.066	0.066	0.000	0.000	0.000	0.000
230	A	228	ARG	1	0.987	1.001	31.374	0.068	0.068	0.000	0.000	0.000	0.000
231	A	229	ASP	-1	-0.854	-0.932	25.267	-0.121	-0.121	0.000	0.000	0.000	0.000
232	A	230	LYS	1	0.984	0.970	22.929	0.152	0.152	0.000	0.000	0.000	0.000
233	A	231	ARG	1	0.921	0.955	21.075	0.193	0.193	0.000	0.000	0.000	0.000
234	A	232	GLY	0	0.012	0.015	26.419	0.000	0.000	0.000	0.000	0.000	0.000
235	A	233	PHE	0	0.019	0.012	26.067	0.005	0.005	0.000	0.000	0.000	0.000
236	A	234	VAL	0	-0.036	-0.026	28.171	0.001	0.001	0.000	0.000	0.000	0.000
237	A	235	LYS	1	0.934	0.978	27.956	0.061	0.061	0.000	0.000	0.000	0.000
238	A	236	PRO	0	0.023	0.018	30.965	0.001	0.001	0.000	0.000	0.000	0.000
239	A	237	ARG	1	0.785	0.872	33.067	0.031	0.031	0.000	0.000	0.000	0.000
240	A	238	PRO	0	0.008	-0.006	32.667	0.002	0.002	0.000	0.000	0.000	0.000
241	A	239	TRP	0	-0.021	-0.018	34.744	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	240	TYR	0	-0.074	-0.065	35.543	0.002	0.002	0.000	0.000	0.000	0.000
243	A	241	GLU	-1	-0.828	-0.888	36.463	-0.030	-0.030	0.000	0.000	0.000	0.000
244	A	242	VAL	0	-0.032	-0.010	38.319	0.000	0.000	0.000	0.000	0.000	0.000
245	A	243	GLU	-1	-0.944	-0.980	41.520	-0.028	-0.028	0.000	0.000	0.000	0.000
246	A	244	LEU	0	0.003	0.007	43.768	0.001	0.001	0.000	0.000	0.000	0.000
247	A	245	ILE	0	-0.031	-0.017	46.248	0.000	0.000	0.000	0.000	0.000	0.000
248	A	246	VAL	0	-0.023	-0.009	48.950	0.001	0.001	0.000	0.000	0.000	0.000
249	A	247	SER	0	-0.020	-0.018	52.151	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	248	LYS	1	1.005	0.984	55.137	0.015	0.015	0.000	0.000	0.000	0.000
251	A	249	ASP	-1	-0.897	-0.937	57.061	-0.011	-0.011	0.000	0.000	0.000	0.000
252	A	250	ILE	0	-0.022	0.001	56.020	0.001	0.001	0.000	0.000	0.000	0.000
253	A	251	THR	0	-0.070	-0.038	52.715	0.001	0.001	0.000	0.000	0.000	0.000
254	A	252	SER	0	-0.086	-0.045	55.848	0.000	0.000	0.000	0.000	0.000	0.000
255	A	253	GLN	0	-0.036	-0.021	59.042	0.001	0.001	0.000	0.000	0.000	0.000
256	A	254	GLU	-1	-0.899	-0.956	59.552	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	255	GLY	0	0.056	0.017	59.059	0.000	0.000	0.000	0.000	0.000	0.000
258	A	256	TYR	0	-0.021	-0.003	51.894	0.000	0.000	0.000	0.000	0.000	0.000
259	A	257	PRO	0	0.005	0.020	51.020	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	258	VAL	0	0.008	0.005	51.122	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	259	LEU	0	-0.078	-0.051	48.275	0.000	0.000	0.000	0.000	0.000	0.000
262	A	260	LYS	1	0.903	0.955	48.095	0.006	0.006	0.000	0.000	0.000	0.000
263	A	261	SER	0	-0.060	-0.030	42.676	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	262	PHE	0	-0.032	-0.018	45.639	0.001	0.001	0.000	0.000	0.000	0.000
265	A	263	THR	0	-0.014	-0.047	45.117	0.000	0.000	0.000	0.000	0.000	0.000
266	A	264	VAL	0	-0.030	-0.005	45.649	0.000	0.000	0.000	0.000	0.000	0.000
267	A	265	ILE	0	0.035	0.000	46.120	0.001	0.001	0.000	0.000	0.000	0.000
268	A	266	THR	0	-0.008	-0.032	45.936	0.000	0.000	0.000	0.000	0.000	0.000
269	A	267	ASP	-1	-0.754	-0.842	48.790	0.005	0.005	0.000	0.000	0.000	0.000
270	A	268	ASP	-1	-0.830	-0.881	46.695	0.007	0.007	0.000	0.000	0.000	0.000
271	A	269	GLY	0	-0.009	-0.019	47.271	0.001	0.001	0.000	0.000	0.000	0.000
272	A	270	TRP	0	-0.043	-0.016	40.120	0.002	0.002	0.000	0.000	0.000	0.000
273	A	271	GLN	0	0.039	0.025	43.192	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	272	PHE	0	0.031	-0.001	40.381	0.000	0.000	0.000	0.000	0.000	0.000
275	A	273	GLN	0	0.068	0.091	40.630	0.001	0.001	0.000	0.000	0.000	0.000
276	A	274	CYS	0	-0.025	0.001	41.493	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	275	LYS	1	0.925	0.962	41.874	0.015	0.015	0.000	0.000	0.000	0.000
278	A	276	THR	0	-0.028	-0.004	44.462	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	277	SER	0	-0.052	-0.037	43.933	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	278	GLY	0	0.027	0.007	46.207	0.000	0.000	0.000	0.000	0.000	0.000
281	A	279	ASP	-1	-0.863	-0.933	46.823	-0.023	-0.023	0.000	0.000	0.000	0.000
282	A	280	TYR	0	0.017	-0.018	50.128	0.001	0.001	0.000	0.000	0.000	0.000
283	A	281	SER	0	0.049	0.038	49.517	0.001	0.001	0.000	0.000	0.000	0.000
284	A	282	LYS	1	0.949	0.998	47.652	0.023	0.023	0.000	0.000	0.000	0.000
285	A	283	ASN	0	-0.028	-0.004	44.443	0.001	0.001	0.000	0.000	0.000	0.000
286	A	284	PHE	0	0.058	0.028	45.969	0.000	0.000	0.000	0.000	0.000	0.000
287	A	285	ARG	1	0.956	0.966	37.549	0.021	0.021	0.000	0.000	0.000	0.000
288	A	286	SER	0	0.054	0.008	38.492	0.001	0.001	0.000	0.000	0.000	0.000
289	A	287	GLU	-1	-0.964	-0.989	38.414	-0.013	-0.013	0.000	0.000	0.000	0.000
290	A	288	ASN	0	-0.013	-0.011	34.905	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	289	ASP	-1	-0.719	-0.839	32.869	-0.012	-0.012	0.000	0.000	0.000	0.000
292	A	290	LEU	0	-0.025	0.005	33.879	0.001	0.001	0.000	0.000	0.000	0.000
293	A	291	LYS	1	0.903	0.957	30.870	0.021	0.021	0.000	0.000	0.000	0.000
294	A	292	THR	0	0.041	0.021	36.403	0.001	0.001	0.000	0.000	0.000	0.000
295	A	293	LEU	0	0.028	0.016	38.567	0.002	0.002	0.000	0.000	0.000	0.000
296	A	294	GLY	0	0.055	0.019	40.304	0.001	0.001	0.000	0.000	0.000	0.000
297	A	295	LYS	1	0.890	0.935	34.231	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	296	TRP	0	-0.100	-0.043	40.037	0.001	0.001	0.000	0.000	0.000	0.000
299	A	297	ILE	0	0.006	-0.001	43.149	0.001	0.001	0.000	0.000	0.000	0.000
300	A	298	LYS	1	0.874	0.939	40.869	0.014	0.014	0.000	0.000	0.000	0.000
301	A	299	GLY	0	0.040	0.031	42.284	0.001	0.001	0.000	0.000	0.000	0.000
302	A	300	ARG	1	0.785	0.857	42.889	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	301	LEU	0	0.002	0.000	46.477	0.001	0.001	0.000	0.000	0.000	0.000
304	A	302	GLU	-1	-0.783	-0.871	41.427	0.000	0.000	0.000	0.000	0.000	0.000
305	A	303	SER	0	-0.065	-0.040	44.344	0.002	0.002	0.000	0.000	0.000	0.000
306	A	304	HIS	0	-0.028	-0.015	46.310	0.000	0.000	0.000	0.000	0.000	0.000
307	A	305	GLY	0	-0.016	0.015	48.281	0.000	0.000	0.000	0.000	0.000	0.000
308	A	306	CYS	0	-0.051	-0.011	49.374	0.000	0.000	0.000	0.000	0.000	0.000
309	A	307	LEU	0	-0.030	-0.002	44.550	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	308	GLN	0	0.004	-0.005	44.310	0.003	0.003	0.000	0.000	0.000	0.000
311	A	309	ASN	0	-0.044	-0.052	39.690	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	310	ASN	0	-0.033	-0.022	40.752	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	311	GLU	-1	-0.809	-0.896	41.911	-0.006	-0.006	0.000	0.000	0.000	0.000
314	A	312	LYS	1	0.880	0.941	45.094	0.018	0.018	0.000	0.000	0.000	0.000
315	A	313	ILE	0	0.017	0.010	46.031	0.001	0.001	0.000	0.000	0.000	0.000
316	A	314	THR	0	0.040	0.011	49.071	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	315	HIS	0	0.037	-0.009	52.676	0.001	0.001	0.000	0.000	0.000	0.000
318	A	316	GLU	-1	-0.859	-0.924	55.341	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	317	THR	0	0.031	0.032	49.737	0.000	0.000	0.000	0.000	0.000	0.000
320	A	318	LEU	0	-0.012	-0.001	51.651	0.001	0.001	0.000	0.000	0.000	0.000
321	A	319	ARG	1	0.916	0.955	54.622	0.005	0.005	0.000	0.000	0.000	0.000
322	A	320	GLU	-1	-0.909	-0.965	55.084	0.001	0.001	0.000	0.000	0.000	0.000
323	A	321	TYR	0	-0.022	-0.026	50.978	0.001	0.001	0.000	0.000	0.000	0.000
324	A	322	GLY	0	-0.052	-0.027	54.622	0.001	0.001	0.000	0.000	0.000	0.000
325	A	323	ASN	0	-0.026	-0.021	54.794	0.000	0.000	0.000	0.000	0.000	0.000
326	A	324	ASP	-1	-0.814	-0.880	55.031	-0.005	-0.005	0.000	0.000	0.000	0.000
327	A	325	HIS	1	0.781	0.868	55.051	0.004	0.004	0.000	0.000	0.000	0.000
328	A	326	PHE	0	0.014	0.004	49.184	0.001	0.001	0.000	0.000	0.000	0.000
329	A	327	GLU	-1	-0.914	-0.949	53.289	0.000	0.000	0.000	0.000	0.000	0.000
330	A	328	LEU	0	-0.015	-0.007	51.073	0.000	0.000	0.000	0.000	0.000	0.000
331	A	329	ARG	1	0.835	0.901	54.332	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	330	SER	0	0.037	0.032	55.111	0.000	0.000	0.000	0.000	0.000	0.000
333	A	331	THR	0	-0.027	-0.008	53.977	0.001	0.001	0.000	0.000	0.000	0.000
334	A	332	ASP	-1	-0.896	-0.943	56.852	0.003	0.003	0.000	0.000	0.000	0.000
335	A	333	ASN	0	0.008	0.008	51.793	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	334	PRO	0	0.050	0.015	54.583	0.000	0.000	0.000	0.000	0.000	0.000
337	A	335	ASP	-1	-0.885	-0.940	49.359	-0.004	-0.004	0.000	0.000	0.000	0.000
338	A	336	VAL	0	-0.073	-0.030	49.352	0.000	0.000	0.000	0.000	0.000	0.000
339	A	337	TRP	0	0.004	0.006	50.234	0.000	0.000	0.000	0.000	0.000	0.000
340	A	338	LEU	0	-0.018	-0.009	50.645	0.001	0.001	0.000	0.000	0.000	0.000
341	A	339	LEU	0	-0.005	-0.005	47.441	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	340	SER	0	0.007	-0.008	50.646	0.002	0.002	0.000	0.000	0.000	0.000
343	A	341	PHE	0	-0.016	-0.014	49.056	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	342	LYS	1	0.962	1.002	51.701	-0.004	-0.004	0.000	0.000	0.000	0.000
345	A	343	GLY	0	0.088	0.056	53.786	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	344	LYS	1	0.825	0.905	54.893	0.000	0.000	0.000	0.000	0.000	0.000
347	A	345	ASN	0	-0.049	-0.009	53.854	0.001	0.001	0.000	0.000	0.000	0.000

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