FMO DATABASE

FMODB ID: M379Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5766875.125418
FMO2-HF: Nuclear repulsion	5625411.337134
FMO2-HF: Total energy	-141463.788284
FMO2-MP2: Total energy	-141876.043962

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.
-8.084	-2.992	2.746	-3.472	-4.367	-0.022

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 : 0.043 / q_NPA : 0.014

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	0.006	0.000	2.230	-2.137	0.446	0.779	-1.429	-1.933	0.005
4	A	2	ASN	0	-0.013	-0.006	2.262	-7.430	-5.177	1.969	-1.929	-2.293	-0.027
5	A	3	THR	0	0.029	0.027	4.946	0.554	0.579	-0.001	-0.004	-0.021	0.000
6	A	4	VAL	0	-0.056	-0.032	8.426	-0.045	-0.045	0.000	0.000	0.000	0.000
7	A	5	PHE	0	0.034	0.011	11.289	0.052	0.052	0.000	0.000	0.000	0.000
8	A	6	SER	0	0.046	-0.003	14.784	-0.007	-0.007	0.000	0.000	0.000	0.000
9	A	7	ASN	0	-0.120	-0.055	14.476	0.027	0.027	0.000	0.000	0.000	0.000
10	A	8	ILE	0	0.049	0.038	18.586	0.020	0.020	0.000	0.000	0.000	0.000
11	A	9	ALA	0	0.022	-0.004	22.426	0.000	0.000	0.000	0.000	0.000	0.000
12	A	10	ASN	0	-0.011	-0.007	23.573	0.007	0.007	0.000	0.000	0.000	0.000
13	A	11	ALA	0	0.044	0.047	20.626	0.002	0.002	0.000	0.000	0.000	0.000
14	A	12	LYS	1	0.856	0.929	15.046	0.274	0.274	0.000	0.000	0.000	0.000
15	A	13	ILE	0	-0.004	0.003	13.291	0.020	0.020	0.000	0.000	0.000	0.000
16	A	14	THR	0	-0.009	0.005	10.789	-0.024	-0.024	0.000	0.000	0.000	0.000
17	A	15	GLU	-1	-0.809	-0.886	9.393	-0.552	-0.552	0.000	0.000	0.000	0.000
18	A	16	LYS	1	0.831	0.900	9.757	0.709	0.709	0.000	0.000	0.000	0.000
19	A	17	SER	0	0.044	0.020	12.942	-0.048	-0.048	0.000	0.000	0.000	0.000
20	A	18	LEU	0	0.036	0.015	15.118	-0.038	-0.038	0.000	0.000	0.000	0.000
21	A	19	ASN	0	0.023	-0.003	16.129	-0.033	-0.033	0.000	0.000	0.000	0.000
22	A	20	ALA	0	-0.047	-0.017	16.473	0.012	0.012	0.000	0.000	0.000	0.000
23	A	21	VAL	0	0.012	0.002	11.625	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	22	TRP	0	0.040	0.004	14.601	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	23	MET	0	-0.010	0.006	17.086	0.027	0.027	0.000	0.000	0.000	0.000
26	A	24	ASP	-1	-0.977	-0.977	14.520	-0.410	-0.410	0.000	0.000	0.000	0.000
27	A	25	LEU	0	-0.033	-0.013	12.222	0.016	0.016	0.000	0.000	0.000	0.000
28	A	26	PHE	0	0.028	0.006	16.308	0.034	0.034	0.000	0.000	0.000	0.000
29	A	27	LYS	1	0.831	0.915	19.960	0.234	0.234	0.000	0.000	0.000	0.000
30	A	28	SER	0	-0.066	-0.036	17.002	0.014	0.014	0.000	0.000	0.000	0.000
31	A	29	ALA	0	-0.058	-0.022	18.765	0.004	0.004	0.000	0.000	0.000	0.000
32	A	30	ASP	-1	-0.760	-0.862	20.026	-0.156	-0.156	0.000	0.000	0.000	0.000
33	A	31	GLU	-1	-0.849	-0.908	21.627	-0.122	-0.122	0.000	0.000	0.000	0.000
34	A	32	VAL	0	-0.022	-0.013	20.128	-0.033	-0.033	0.000	0.000	0.000	0.000
35	A	33	LEU	0	-0.038	-0.006	20.213	0.025	0.025	0.000	0.000	0.000	0.000
36	A	34	MET	0	-0.010	-0.006	20.193	-0.029	-0.029	0.000	0.000	0.000	0.000
37	A	35	ALA	0	0.007	0.015	21.420	0.023	0.023	0.000	0.000	0.000	0.000
38	A	36	THR	0	0.005	-0.008	21.834	-0.023	-0.023	0.000	0.000	0.000	0.000
39	A	37	GLY	0	0.039	0.028	24.206	0.014	0.014	0.000	0.000	0.000	0.000
40	A	38	TYR	0	-0.046	-0.053	26.390	0.008	0.008	0.000	0.000	0.000	0.000
41	A	39	VAL	0	0.033	0.023	27.127	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	40	SER	0	0.000	-0.019	29.442	0.005	0.005	0.000	0.000	0.000	0.000
43	A	41	ASN	0	0.068	0.018	31.890	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	42	ASP	-1	-0.761	-0.856	32.652	-0.118	-0.118	0.000	0.000	0.000	0.000
45	A	43	ALA	0	-0.011	-0.001	28.073	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	44	VAL	0	0.022	0.006	29.761	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	45	VAL	0	0.027	0.002	31.543	0.001	0.001	0.000	0.000	0.000	0.000
48	A	46	GLU	-1	-0.732	-0.839	30.825	-0.122	-0.122	0.000	0.000	0.000	0.000
49	A	47	LEU	0	-0.012	0.002	26.380	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	48	HIS	0	-0.068	-0.037	29.682	0.002	0.002	0.000	0.000	0.000	0.000
51	A	49	LYS	1	0.906	0.962	32.932	0.087	0.087	0.000	0.000	0.000	0.000
52	A	50	ILE	0	-0.069	-0.034	27.023	0.000	0.000	0.000	0.000	0.000	0.000
53	A	51	LEU	0	0.003	0.003	27.242	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	52	GLU	-1	-0.846	-0.906	30.794	-0.083	-0.083	0.000	0.000	0.000	0.000
55	A	53	LEU	0	-0.069	-0.034	32.520	0.005	0.005	0.000	0.000	0.000	0.000
56	A	54	ASN	0	-0.098	-0.054	28.342	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	55	ASP	-1	-0.848	-0.915	30.071	-0.110	-0.110	0.000	0.000	0.000	0.000
58	A	56	HIS	0	-0.028	-0.024	23.425	0.015	0.015	0.000	0.000	0.000	0.000
59	A	57	ILE	0	-0.047	-0.005	23.358	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	58	GLN	0	-0.013	-0.011	26.370	0.020	0.020	0.000	0.000	0.000	0.000
61	A	59	LYS	1	0.872	0.924	26.196	0.129	0.129	0.000	0.000	0.000	0.000
62	A	60	ILE	0	-0.003	-0.011	25.034	-0.018	-0.018	0.000	0.000	0.000	0.000
63	A	61	ASP	-1	-0.814	-0.868	25.076	-0.109	-0.109	0.000	0.000	0.000	0.000
64	A	62	LEU	0	0.007	-0.007	24.905	-0.017	-0.017	0.000	0.000	0.000	0.000
65	A	63	LEU	0	-0.010	0.008	25.711	0.012	0.012	0.000	0.000	0.000	0.000
66	A	64	VAL	0	-0.015	-0.015	26.439	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	65	GLY	0	-0.034	-0.022	27.938	0.010	0.010	0.000	0.000	0.000	0.000
68	A	66	MET	0	-0.029	0.012	28.502	0.006	0.006	0.000	0.000	0.000	0.000
69	A	67	HIS	0	0.025	0.003	31.034	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	68	TYR	0	-0.007	-0.020	33.757	0.004	0.004	0.000	0.000	0.000	0.000
71	A	69	LEU	0	-0.012	0.009	34.244	0.005	0.005	0.000	0.000	0.000	0.000
72	A	70	GLU	-1	-0.858	-0.905	32.560	-0.087	-0.087	0.000	0.000	0.000	0.000
73	A	71	GLY	0	0.008	0.005	36.324	0.003	0.003	0.000	0.000	0.000	0.000
74	A	72	PHE	0	0.014	0.010	34.012	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	73	SER	0	0.054	0.043	37.667	0.004	0.004	0.000	0.000	0.000	0.000
76	A	74	HIS	0	0.078	0.025	39.144	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	75	LEU	0	0.019	0.020	39.351	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	76	GLN	0	-0.003	-0.001	33.052	0.002	0.002	0.000	0.000	0.000	0.000
79	A	77	TYR	0	0.047	0.014	36.028	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	78	ASP	-1	-0.737	-0.864	37.689	-0.065	-0.065	0.000	0.000	0.000	0.000
81	A	79	SER	0	-0.088	-0.050	35.401	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	80	LEU	0	0.008	0.002	31.324	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	81	CME	0	0.019	0.038	34.873	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	82	LYS	1	0.879	0.931	38.026	0.065	0.065	0.000	0.000	0.000	0.000
85	A	83	LEU	0	0.049	0.024	30.229	0.000	0.000	0.000	0.000	0.000	0.000
86	A	84	ASN	0	0.012	-0.009	34.586	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	85	ASP	-1	-0.825	-0.896	35.476	-0.064	-0.064	0.000	0.000	0.000	0.000
88	A	86	PHE	0	-0.010	0.000	32.769	0.002	0.002	0.000	0.000	0.000	0.000
89	A	87	LEU	0	-0.022	-0.007	30.575	0.001	0.001	0.000	0.000	0.000	0.000
90	A	88	ARG	1	0.863	0.927	34.453	0.068	0.068	0.000	0.000	0.000	0.000
91	A	89	HIS	0	-0.061	-0.024	37.016	0.002	0.002	0.000	0.000	0.000	0.000
92	A	90	GLU	-1	-0.836	-0.922	34.940	-0.084	-0.084	0.000	0.000	0.000	0.000
93	A	91	LYS	1	0.873	0.937	34.443	0.075	0.075	0.000	0.000	0.000	0.000
94	A	92	ARG	1	0.771	0.878	29.474	0.109	0.109	0.000	0.000	0.000	0.000
95	A	93	GLY	0	0.008	-0.013	29.927	-0.012	-0.012	0.000	0.000	0.000	0.000
96	A	94	ALA	0	-0.041	-0.004	30.076	0.009	0.009	0.000	0.000	0.000	0.000
97	A	95	VAL	0	-0.008	-0.001	29.843	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	96	TYR	0	-0.063	-0.047	28.779	0.012	0.012	0.000	0.000	0.000	0.000
99	A	97	VAL	0	0.028	0.013	30.915	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	98	SER	0	-0.002	-0.025	30.018	0.002	0.002	0.000	0.000	0.000	0.000
101	A	99	PRO	0	-0.019	-0.003	32.140	0.001	0.001	0.000	0.000	0.000	0.000
102	A	100	PHE	0	-0.005	-0.003	33.310	0.004	0.004	0.000	0.000	0.000	0.000
103	A	101	VAL	0	0.010	0.004	29.824	0.003	0.003	0.000	0.000	0.000	0.000
104	A	102	LYS	1	0.880	0.944	31.024	0.070	0.070	0.000	0.000	0.000	0.000
105	A	103	PHE	0	0.030	0.023	21.990	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	104	HIS	0	0.122	0.030	25.030	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	105	GLY	0	-0.017	0.001	21.730	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	106	LYS	1	0.763	0.870	19.354	0.179	0.179	0.000	0.000	0.000	0.000
109	A	107	MET	0	-0.056	-0.028	17.062	-0.031	-0.031	0.000	0.000	0.000	0.000
110	A	108	TYR	0	-0.005	-0.017	16.428	0.032	0.032	0.000	0.000	0.000	0.000
111	A	109	SER	0	-0.009	-0.027	15.559	-0.067	-0.067	0.000	0.000	0.000	0.000
112	A	110	PHE	0	0.011	0.002	15.072	0.034	0.034	0.000	0.000	0.000	0.000
113	A	111	LYS	1	0.762	0.860	15.818	0.104	0.104	0.000	0.000	0.000	0.000
114	A	112	ASN	0	0.045	0.016	16.386	0.033	0.033	0.000	0.000	0.000	0.000
115	A	113	TYR	0	0.046	0.004	17.545	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	114	GLN	0	0.000	-0.001	17.205	0.021	0.021	0.000	0.000	0.000	0.000
117	A	115	LYS	1	0.848	0.948	11.973	0.505	0.505	0.000	0.000	0.000	0.000
118	A	116	ILE	0	-0.011	-0.002	13.036	0.024	0.024	0.000	0.000	0.000	0.000
119	A	117	ASN	0	-0.018	-0.028	9.864	-0.015	-0.015	0.000	0.000	0.000	0.000
120	A	118	GLY	0	0.050	0.027	11.176	0.129	0.129	0.000	0.000	0.000	0.000
121	A	119	LEU	0	-0.053	-0.014	11.163	-0.163	-0.163	0.000	0.000	0.000	0.000
122	A	120	ILE	0	0.027	0.012	11.835	0.082	0.082	0.000	0.000	0.000	0.000
123	A	121	GLY	0	0.047	-0.005	13.313	-0.063	-0.063	0.000	0.000	0.000	0.000
124	A	122	SER	0	0.008	-0.030	15.868	0.023	0.023	0.000	0.000	0.000	0.000
125	A	123	ALA	0	0.055	0.017	18.337	0.025	0.025	0.000	0.000	0.000	0.000
126	A	124	ASN	0	0.045	0.033	20.104	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	125	LEU	0	-0.012	0.004	23.114	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	126	THR	0	-0.010	-0.002	23.643	0.016	0.016	0.000	0.000	0.000	0.000
129	A	127	CYS	0	-0.010	-0.002	25.291	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	128	PHE	0	0.016	0.013	20.374	0.000	0.000	0.000	0.000	0.000	0.000
131	A	129	TRP	0	0.008	-0.016	22.676	-0.018	-0.018	0.000	0.000	0.000	0.000
132	A	130	ASP	-1	-0.844	-0.900	25.058	-0.129	-0.129	0.000	0.000	0.000	0.000
133	A	131	SER	0	0.004	-0.002	23.854	-0.012	-0.012	0.000	0.000	0.000	0.000
134	A	132	THR	0	-0.086	-0.046	24.493	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	133	GLU	-1	-0.798	-0.880	19.556	-0.303	-0.303	0.000	0.000	0.000	0.000
136	A	134	ARG	1	0.729	0.810	24.134	0.144	0.144	0.000	0.000	0.000	0.000
137	A	135	THR	0	-0.024	-0.026	23.555	0.014	0.014	0.000	0.000	0.000	0.000
138	A	136	TYR	0	-0.068	-0.055	17.350	-0.028	-0.028	0.000	0.000	0.000	0.000
139	A	137	GLU	-1	-0.778	-0.826	18.578	-0.227	-0.227	0.000	0.000	0.000	0.000
140	A	138	THR	0	-0.033	-0.032	14.837	-0.020	-0.020	0.000	0.000	0.000	0.000
141	A	139	MET	0	-0.051	0.021	13.091	0.055	0.055	0.000	0.000	0.000	0.000
142	A	140	LEU	0	0.004	0.003	6.422	-0.105	-0.105	0.000	0.000	0.000	0.000
143	A	141	HIS	0	0.001	0.003	7.928	0.189	0.189	0.000	0.000	0.000	0.000
144	A	142	LEU	0	-0.006	-0.001	6.496	-0.499	-0.499	0.000	0.000	0.000	0.000
145	A	143	ASN	0	-0.005	-0.016	4.355	0.409	0.640	-0.001	-0.110	-0.120	0.000
146	A	144	GLY	0	0.080	0.042	7.655	0.079	0.079	0.000	0.000	0.000	0.000
147	A	145	LYS	1	0.934	0.964	8.583	0.110	0.110	0.000	0.000	0.000	0.000
148	A	146	PRO	0	0.041	0.000	7.082	0.014	0.014	0.000	0.000	0.000	0.000
149	A	147	ALA	0	0.013	0.025	10.092	0.002	0.002	0.000	0.000	0.000	0.000
150	A	148	GLN	0	0.015	0.004	11.770	0.084	0.084	0.000	0.000	0.000	0.000
151	A	149	ILE	0	-0.014	0.008	12.660	0.026	0.026	0.000	0.000	0.000	0.000
152	A	150	LEU	0	0.057	0.032	12.796	0.004	0.004	0.000	0.000	0.000	0.000
153	A	151	GLN	0	0.038	0.028	15.116	-0.011	-0.011	0.000	0.000	0.000	0.000
154	A	152	ALA	0	0.012	0.006	17.563	0.017	0.017	0.000	0.000	0.000	0.000
155	A	153	ASP	-1	-0.868	-0.927	17.550	-0.087	-0.087	0.000	0.000	0.000	0.000
156	A	154	ILE	0	-0.030	-0.006	16.931	0.009	0.009	0.000	0.000	0.000	0.000
157	A	155	GLN	0	0.013	-0.003	20.684	0.020	0.020	0.000	0.000	0.000	0.000
158	A	156	SER	0	-0.039	-0.029	22.851	0.017	0.017	0.000	0.000	0.000	0.000
159	A	157	THR	0	-0.071	-0.052	22.304	0.010	0.010	0.000	0.000	0.000	0.000
160	A	158	ILE	0	-0.012	-0.006	24.053	0.006	0.006	0.000	0.000	0.000	0.000
161	A	159	HIS	0	-0.006	0.001	26.912	0.011	0.011	0.000	0.000	0.000	0.000
162	A	160	LYS	1	0.891	0.946	25.906	0.066	0.066	0.000	0.000	0.000	0.000
163	A	161	LEU	0	-0.033	-0.011	26.726	0.005	0.005	0.000	0.000	0.000	0.000
164	A	162	GLY	0	0.016	0.019	29.637	0.001	0.001	0.000	0.000	0.000	0.000
165	A	163	LYS	1	0.882	0.936	30.842	0.073	0.073	0.000	0.000	0.000	0.000
166	A	164	ASN	0	0.062	0.044	33.906	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	165	ILE	0	0.017	-0.007	34.860	0.004	0.004	0.000	0.000	0.000	0.000
168	A	166	GLN	0	-0.051	-0.040	36.529	0.003	0.003	0.000	0.000	0.000	0.000
169	A	167	GLU	-1	-0.928	-0.964	36.975	-0.062	-0.062	0.000	0.000	0.000	0.000
170	A	168	VAL	0	-0.060	-0.020	37.834	0.002	0.002	0.000	0.000	0.000	0.000
171	A	169	GLU	-1	-0.871	-0.918	40.816	-0.048	-0.048	0.000	0.000	0.000	0.000
172	A	170	ARG	1	0.830	0.899	41.999	0.055	0.055	0.000	0.000	0.000	0.000
173	A	171	PRO	0	-0.021	-0.015	39.958	0.003	0.003	0.000	0.000	0.000	0.000
174	A	172	SER	0	0.019	0.008	42.995	0.001	0.001	0.000	0.000	0.000	0.000
175	A	173	LYS	1	0.897	0.946	44.858	0.046	0.046	0.000	0.000	0.000	0.000
176	A	174	PHE	0	-0.001	0.002	40.851	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	175	ILE	0	-0.037	-0.010	38.795	0.003	0.003	0.000	0.000	0.000	0.000
178	A	176	GLU	-1	-0.913	-0.956	41.754	-0.054	-0.054	0.000	0.000	0.000	0.000
179	A	177	HIS	0	-0.032	-0.039	38.097	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	178	ASN	0	0.031	0.015	38.415	0.000	0.000	0.000	0.000	0.000	0.000
181	A	179	SER	0	0.007	0.008	37.378	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	180	HIS	1	0.864	0.910	34.244	0.086	0.086	0.000	0.000	0.000	0.000
183	A	181	LEU	0	0.051	0.036	35.010	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	182	GLU	-1	-0.800	-0.896	35.014	-0.087	-0.087	0.000	0.000	0.000	0.000
185	A	183	ASN	0	-0.084	-0.041	30.822	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	184	CME	0	-0.042	0.007	30.585	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	185	LEU	0	0.009	-0.007	28.739	0.003	0.003	0.000	0.000	0.000	0.000
188	A	186	GLY	0	-0.005	-0.015	32.856	0.004	0.004	0.000	0.000	0.000	0.000
189	A	187	VAL	0	-0.061	-0.008	35.824	0.006	0.006	0.000	0.000	0.000	0.000
190	A	188	GLN	0	0.012	0.016	37.218	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	189	LYS	1	0.856	0.934	39.955	0.060	0.060	0.000	0.000	0.000	0.000
192	A	190	ILE	0	-0.028	-0.012	42.434	0.001	0.001	0.000	0.000	0.000	0.000
193	A	191	ALA	0	0.035	0.024	46.109	0.000	0.000	0.000	0.000	0.000	0.000
194	A	192	PRO	0	0.051	0.009	48.627	0.001	0.001	0.000	0.000	0.000	0.000
195	A	193	GLU	-1	-0.860	-0.936	51.511	-0.040	-0.040	0.000	0.000	0.000	0.000
196	A	194	GLN	0	0.001	0.002	48.859	0.001	0.001	0.000	0.000	0.000	0.000
197	A	195	ILE	0	0.007	0.006	48.815	0.001	0.001	0.000	0.000	0.000	0.000
198	A	196	ARG	1	0.897	0.942	52.680	0.033	0.033	0.000	0.000	0.000	0.000
199	A	197	GLN	0	0.004	0.000	56.013	0.002	0.002	0.000	0.000	0.000	0.000
200	A	198	LEU	0	-0.003	0.014	51.186	0.001	0.001	0.000	0.000	0.000	0.000
201	A	199	PHE	0	0.026	-0.005	51.118	0.001	0.001	0.000	0.000	0.000	0.000
202	A	200	ALA	0	-0.022	0.010	56.514	0.001	0.001	0.000	0.000	0.000	0.000
203	A	201	GLN	0	-0.030	-0.004	56.033	0.002	0.002	0.000	0.000	0.000	0.000
204	A	202	THR	0	-0.010	-0.015	60.307	0.000	0.000	0.000	0.000	0.000	0.000
205	A	203	SER	0	-0.023	-0.026	57.738	0.000	0.000	0.000	0.000	0.000	0.000
206	A	204	GLU	-1	-0.893	-0.913	60.381	-0.028	-0.028	0.000	0.000	0.000	0.000
207	A	205	TYR	0	-0.033	-0.029	58.333	0.000	0.000	0.000	0.000	0.000	0.000
208	A	206	HIS	0	-0.049	-0.054	58.387	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	207	PHE	0	0.018	0.023	55.410	0.000	0.000	0.000	0.000	0.000	0.000
210	A	208	SER	0	0.027	0.004	56.497	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	209	ILE	0	0.019	0.012	51.112	0.001	0.001	0.000	0.000	0.000	0.000
212	A	210	PRO	0	-0.017	-0.016	53.633	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	211	ALA	0	0.015	0.008	50.878	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	212	LYS	1	0.777	0.859	49.698	0.046	0.046	0.000	0.000	0.000	0.000
215	A	213	THR	0	0.021	-0.001	49.727	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	214	GLU	-1	-0.819	-0.890	49.171	-0.047	-0.047	0.000	0.000	0.000	0.000
217	A	215	GLU	-1	-0.793	-0.891	48.218	-0.053	-0.053	0.000	0.000	0.000	0.000
218	A	216	LYS	1	0.860	0.916	42.830	0.061	0.061	0.000	0.000	0.000	0.000
219	A	217	SER	0	0.027	0.016	43.650	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	218	ASN	0	0.035	0.024	45.113	0.002	0.002	0.000	0.000	0.000	0.000
221	A	219	LEU	0	0.045	0.028	43.953	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	220	ASN	0	-0.012	-0.009	43.687	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	221	VAL	0	-0.002	0.001	39.553	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	222	PHE	0	-0.023	0.015	36.251	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	223	PHE	0	-0.046	-0.023	38.888	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	224	GLY	0	0.023	0.018	41.131	0.003	0.003	0.000	0.000	0.000	0.000
227	A	225	GLU	-1	-0.893	-0.936	38.874	-0.070	-0.070	0.000	0.000	0.000	0.000
228	A	226	GLY	0	0.023	0.016	34.581	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	227	ARG	1	0.914	0.965	30.463	0.103	0.103	0.000	0.000	0.000	0.000
230	A	228	ARG	1	0.933	0.968	30.616	0.087	0.087	0.000	0.000	0.000	0.000
231	A	229	ASP	-1	-0.826	-0.911	24.681	-0.160	-0.160	0.000	0.000	0.000	0.000
232	A	230	LYS	1	0.968	0.968	21.791	0.155	0.155	0.000	0.000	0.000	0.000
233	A	231	ARG	1	0.912	0.955	19.856	0.169	0.169	0.000	0.000	0.000	0.000
234	A	232	GLY	0	0.029	0.028	25.577	0.002	0.002	0.000	0.000	0.000	0.000
235	A	233	PHE	0	0.052	0.035	25.535	0.004	0.004	0.000	0.000	0.000	0.000
236	A	234	VAL	0	-0.020	-0.021	27.625	0.004	0.004	0.000	0.000	0.000	0.000
237	A	235	LYS	1	0.896	0.957	27.658	0.137	0.137	0.000	0.000	0.000	0.000
238	A	236	PRO	0	0.031	0.016	30.318	0.007	0.007	0.000	0.000	0.000	0.000
239	A	237	ARG	1	0.746	0.834	32.786	0.073	0.073	0.000	0.000	0.000	0.000
240	A	238	PRO	0	-0.011	-0.020	31.915	0.001	0.001	0.000	0.000	0.000	0.000
241	A	239	TRP	0	-0.027	-0.020	34.323	0.005	0.005	0.000	0.000	0.000	0.000
242	A	240	TYR	0	-0.072	-0.074	34.998	0.002	0.002	0.000	0.000	0.000	0.000
243	A	241	GLU	-1	-0.799	-0.881	35.957	-0.090	-0.090	0.000	0.000	0.000	0.000
244	A	242	VAL	0	-0.043	-0.024	37.773	0.003	0.003	0.000	0.000	0.000	0.000
245	A	243	GLU	-1	-0.853	-0.911	41.184	-0.067	-0.067	0.000	0.000	0.000	0.000
246	A	244	LEU	0	0.000	0.005	43.478	0.002	0.002	0.000	0.000	0.000	0.000
247	A	245	ILE	0	-0.034	-0.021	46.035	0.001	0.001	0.000	0.000	0.000	0.000
248	A	246	VAL	0	-0.007	0.002	48.523	0.002	0.002	0.000	0.000	0.000	0.000
249	A	247	SER	0	-0.023	-0.040	51.619	0.000	0.000	0.000	0.000	0.000	0.000
250	A	248	LYS	1	0.937	0.969	54.714	0.033	0.033	0.000	0.000	0.000	0.000
251	A	249	ASP	-1	-0.826	-0.877	56.571	-0.034	-0.034	0.000	0.000	0.000	0.000
252	A	250	ILE	0	-0.006	0.012	55.681	0.001	0.001	0.000	0.000	0.000	0.000
253	A	251	THR	0	-0.064	-0.052	52.267	0.001	0.001	0.000	0.000	0.000	0.000
254	A	252	SER	0	-0.087	-0.060	55.356	0.000	0.000	0.000	0.000	0.000	0.000
255	A	253	GLN	0	-0.036	-0.020	58.526	0.001	0.001	0.000	0.000	0.000	0.000
256	A	254	GLU	-1	-0.913	-0.962	59.270	-0.027	-0.027	0.000	0.000	0.000	0.000
257	A	255	GLY	0	0.057	0.025	58.815	0.000	0.000	0.000	0.000	0.000	0.000
258	A	256	TYR	0	-0.005	0.002	50.837	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	257	PRO	0	0.006	0.023	50.814	0.001	0.001	0.000	0.000	0.000	0.000
260	A	258	VAL	0	0.018	0.008	50.777	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	259	LEU	0	-0.049	-0.033	47.389	0.000	0.000	0.000	0.000	0.000	0.000
262	A	260	LYS	1	0.812	0.911	46.989	0.041	0.041	0.000	0.000	0.000	0.000
263	A	261	SER	0	-0.066	-0.058	42.423	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	262	PHE	0	-0.023	-0.022	45.070	0.002	0.002	0.000	0.000	0.000	0.000
265	A	263	THR	0	0.011	0.004	44.555	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	264	VAL	0	-0.027	-0.009	45.071	0.003	0.003	0.000	0.000	0.000	0.000
267	A	265	ILE	0	0.041	0.007	45.455	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	266	THR	0	-0.017	-0.031	45.332	0.001	0.001	0.000	0.000	0.000	0.000
269	A	267	ASP	-1	-0.741	-0.842	48.292	-0.047	-0.047	0.000	0.000	0.000	0.000
270	A	268	ASP	-1	-0.755	-0.852	45.854	-0.055	-0.055	0.000	0.000	0.000	0.000
271	A	269	GLY	0	0.007	0.008	47.012	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	270	TRP	0	-0.079	-0.046	39.551	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	271	GLN	0	0.000	-0.006	42.672	0.005	0.005	0.000	0.000	0.000	0.000
274	A	272	PHE	0	0.031	0.000	39.944	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	273	GLN	0	0.028	0.033	39.805	0.005	0.005	0.000	0.000	0.000	0.000
276	A	274	CYS	0	-0.049	-0.012	41.098	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	275	LYS	1	0.852	0.927	41.653	0.055	0.055	0.000	0.000	0.000	0.000
278	A	276	THR	0	-0.017	0.000	44.238	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	277	SER	0	-0.029	-0.025	43.726	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	278	GLY	0	0.019	0.006	45.600	0.000	0.000	0.000	0.000	0.000	0.000
281	A	279	ASP	-1	-0.796	-0.895	46.460	-0.043	-0.043	0.000	0.000	0.000	0.000
282	A	280	TYR	0	0.014	-0.015	49.833	0.000	0.000	0.000	0.000	0.000	0.000
283	A	281	SER	0	0.035	0.026	49.200	0.001	0.001	0.000	0.000	0.000	0.000
284	A	282	LYS	1	0.889	0.953	47.047	0.047	0.047	0.000	0.000	0.000	0.000
285	A	283	ASN	0	-0.026	-0.009	43.711	0.000	0.000	0.000	0.000	0.000	0.000
286	A	284	PHE	0	0.059	0.030	45.276	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	285	ARG	1	0.878	0.933	36.906	0.073	0.073	0.000	0.000	0.000	0.000
288	A	286	SER	0	0.068	0.023	38.241	0.003	0.003	0.000	0.000	0.000	0.000
289	A	287	GLU	-1	-0.862	-0.904	38.513	-0.065	-0.065	0.000	0.000	0.000	0.000
290	A	288	ASN	0	-0.001	-0.017	34.387	0.001	0.001	0.000	0.000	0.000	0.000
291	A	289	ASP	-1	-0.714	-0.825	32.414	-0.121	-0.121	0.000	0.000	0.000	0.000
292	A	290	LEU	0	-0.039	0.005	33.550	0.006	0.006	0.000	0.000	0.000	0.000
293	A	291	LYS	1	0.793	0.861	31.033	0.125	0.125	0.000	0.000	0.000	0.000
294	A	292	THR	0	0.012	0.011	35.675	0.001	0.001	0.000	0.000	0.000	0.000
295	A	293	LEU	0	0.045	0.021	37.890	0.003	0.003	0.000	0.000	0.000	0.000
296	A	294	GLY	0	0.055	0.024	39.623	0.003	0.003	0.000	0.000	0.000	0.000
297	A	295	LYS	1	0.843	0.903	33.599	0.104	0.104	0.000	0.000	0.000	0.000
298	A	296	TRP	0	-0.087	-0.046	39.368	0.002	0.002	0.000	0.000	0.000	0.000
299	A	297	ILE	0	-0.001	0.000	42.685	0.002	0.002	0.000	0.000	0.000	0.000
300	A	298	LYS	1	0.879	0.938	40.368	0.076	0.076	0.000	0.000	0.000	0.000
301	A	299	GLY	0	0.020	0.022	41.487	0.001	0.001	0.000	0.000	0.000	0.000
302	A	300	ARG	1	0.808	0.897	42.126	0.054	0.054	0.000	0.000	0.000	0.000
303	A	301	LEU	0	0.017	0.012	45.770	0.002	0.002	0.000	0.000	0.000	0.000
304	A	302	GLU	-1	-0.757	-0.843	40.525	-0.076	-0.076	0.000	0.000	0.000	0.000
305	A	303	SER	0	-0.075	-0.061	43.816	0.000	0.000	0.000	0.000	0.000	0.000
306	A	304	HIS	0	-0.035	-0.010	45.631	0.002	0.002	0.000	0.000	0.000	0.000
307	A	305	GLY	0	-0.019	0.005	47.458	0.002	0.002	0.000	0.000	0.000	0.000
308	A	306	CYS	0	-0.052	-0.009	48.468	0.001	0.001	0.000	0.000	0.000	0.000
309	A	307	LEU	0	-0.037	-0.018	43.924	0.000	0.000	0.000	0.000	0.000	0.000
310	A	308	GLN	0	-0.052	-0.042	43.560	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	309	ASN	0	-0.032	-0.046	39.034	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	310	ASN	0	-0.015	-0.020	39.579	0.000	0.000	0.000	0.000	0.000	0.000
313	A	311	GLU	-1	-0.787	-0.862	41.068	-0.054	-0.054	0.000	0.000	0.000	0.000
314	A	312	LYS	1	0.798	0.878	44.093	0.052	0.052	0.000	0.000	0.000	0.000
315	A	313	ILE	0	0.010	0.007	45.543	0.002	0.002	0.000	0.000	0.000	0.000
316	A	314	THR	0	0.029	0.008	48.426	0.001	0.001	0.000	0.000	0.000	0.000
317	A	315	HIS	0	0.073	0.011	52.096	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	316	GLU	-1	-0.785	-0.855	54.548	-0.036	-0.036	0.000	0.000	0.000	0.000
319	A	317	THR	0	-0.002	0.011	49.050	0.000	0.000	0.000	0.000	0.000	0.000
320	A	318	LEU	0	-0.006	0.005	51.241	0.000	0.000	0.000	0.000	0.000	0.000
321	A	319	ARG	1	0.820	0.887	54.089	0.037	0.037	0.000	0.000	0.000	0.000
322	A	320	GLU	-1	-0.847	-0.938	54.852	-0.036	-0.036	0.000	0.000	0.000	0.000
323	A	321	TYR	0	0.003	-0.015	50.181	0.000	0.000	0.000	0.000	0.000	0.000
324	A	322	GLY	0	-0.044	-0.019	53.730	0.001	0.001	0.000	0.000	0.000	0.000
325	A	323	ASN	0	-0.059	-0.033	54.202	0.002	0.002	0.000	0.000	0.000	0.000
326	A	324	ASP	-1	-0.811	-0.887	54.372	-0.039	-0.039	0.000	0.000	0.000	0.000
327	A	325	HIS	1	0.787	0.880	54.429	0.037	0.037	0.000	0.000	0.000	0.000
328	A	326	PHE	0	0.015	0.005	48.642	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	327	GLU	-1	-0.806	-0.862	52.702	-0.037	-0.037	0.000	0.000	0.000	0.000
330	A	328	LEU	0	-0.024	-0.017	50.382	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	329	ARG	1	0.807	0.887	53.607	0.037	0.037	0.000	0.000	0.000	0.000
332	A	330	SER	0	0.058	0.041	54.367	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	331	THR	0	-0.036	-0.026	53.604	0.000	0.000	0.000	0.000	0.000	0.000
334	A	332	ASP	-1	-0.893	-0.948	56.321	-0.033	-0.033	0.000	0.000	0.000	0.000
335	A	333	ASN	0	0.015	0.019	51.197	0.001	0.001	0.000	0.000	0.000	0.000
336	A	334	PRO	0	0.049	0.012	53.838	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	335	ASP	-1	-0.827	-0.901	48.645	-0.043	-0.043	0.000	0.000	0.000	0.000
338	A	336	VAL	0	-0.058	-0.021	48.810	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	337	TRP	0	-0.018	-0.001	49.678	0.002	0.002	0.000	0.000	0.000	0.000
340	A	338	LEU	0	-0.020	-0.002	50.049	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	339	LEU	0	-0.003	-0.005	47.030	0.000	0.000	0.000	0.000	0.000	0.000
342	A	340	SER	0	-0.041	-0.066	50.324	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	341	PHE	0	-0.024	-0.010	48.229	0.000	0.000	0.000	0.000	0.000	0.000
344	A	342	LYS	1	0.922	0.983	51.057	0.040	0.040	0.000	0.000	0.000	0.000
345	A	343	GLY	0	0.114	0.056	53.513	0.000	0.000	0.000	0.000	0.000	0.000
346	A	344	LYS	1	0.789	0.896	54.754	0.038	0.038	0.000	0.000	0.000	0.000
347	A	345	ASN	0	-0.080	-0.033	53.622	0.000	0.000	0.000	0.000	0.000	0.000

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