FMO DATABASE

FMODB ID: R5118

Calculation Name: 4CS6-A-Xray321

Preferred Name:

Target Type:

Ligand Name: s-mercaptocysteine

ligand 3-letter code: CSS

PDB ID: 4CS6

Chain ID: A

ChEMBL ID:

UniProt ID: Q8ZPX9

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	262
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3485132.198335
FMO2-HF: Nuclear repulsion	3382907.00664
FMO2-HF: Total energy	-102225.191694
FMO2-MP2: Total energy	-102524.021286

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:2:ACE )

Summations of interaction energy for fragment #1(A:2:ACE )

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.
0.221	1.117	-0.006	-0.403	-0.488	-0.001

Interaction energy analysis for fragmet #1(A:2:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : -0.016

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	4	SER	0	-0.001	0.006	3.823	1.167	2.063	-0.006	-0.403	-0.488	-0.001
4	A	5	ILE	0	0.034	0.015	6.389	-0.041	-0.041	0.000	0.000	0.000	0.000
5	A	6	PRO	0	-0.008	0.006	10.175	0.104	0.104	0.000	0.000	0.000	0.000
6	A	7	PRO	0	0.073	0.017	11.569	0.042	0.042	0.000	0.000	0.000	0.000
7	A	8	SER	0	-0.016	-0.008	14.368	0.014	0.014	0.000	0.000	0.000	0.000
8	A	9	ILE	0	0.023	0.021	14.086	0.016	0.016	0.000	0.000	0.000	0.000
9	A	10	GLN	0	0.005	0.021	13.330	-0.020	-0.020	0.000	0.000	0.000	0.000
10	A	11	CYS	0	0.015	-0.003	16.264	0.017	0.017	0.000	0.000	0.000	0.000
11	A	12	GLN	0	0.014	0.033	19.966	0.004	0.004	0.000	0.000	0.000	0.000
12	A	13	THR	0	0.017	-0.015	15.778	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.930	-0.973	17.288	-0.075	-0.075	0.000	0.000	0.000	0.000
14	A	15	ALA	0	-0.051	-0.023	19.727	0.015	0.015	0.000	0.000	0.000	0.000
15	A	16	ALA	0	0.096	0.045	21.460	0.010	0.010	0.000	0.000	0.000	0.000
16	A	17	CYS	0	-0.029	0.002	18.572	0.004	0.004	0.000	0.000	0.000	0.000
17	A	18	ARG	1	0.925	0.961	21.193	0.079	0.079	0.000	0.000	0.000	0.000
18	A	19	LEU	0	-0.019	0.007	23.943	0.009	0.009	0.000	0.000	0.000	0.000
19	A	20	ILE	0	0.062	0.020	22.286	0.006	0.006	0.000	0.000	0.000	0.000
20	A	21	THR	0	-0.034	0.041	22.423	0.010	0.010	0.000	0.000	0.000	0.000
21	A	22	ARG	1	0.906	0.981	25.173	0.058	0.058	0.000	0.000	0.000	0.000
22	A	23	VAL	0	-0.022	-0.004	28.517	0.005	0.005	0.000	0.000	0.000	0.000
23	A	24	THR	0	-0.076	-0.119	26.544	0.002	0.002	0.000	0.000	0.000	0.000
24	A	25	GLY	0	-0.018	-0.011	28.373	0.004	0.004	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.944	-0.976	27.499	-0.035	-0.035	0.000	0.000	0.000	0.000
26	A	27	THR	0	-0.037	-0.002	27.921	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	28	LEU	0	0.000	0.005	21.828	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	29	ARG	1	0.940	0.961	21.289	0.065	0.065	0.000	0.000	0.000	0.000
29	A	30	ALA	0	-0.030	-0.038	17.804	0.003	0.003	0.000	0.000	0.000	0.000
30	A	31	ILE	0	-0.009	-0.001	17.459	0.005	0.005	0.000	0.000	0.000	0.000
31	A	32	HIS	0	-0.016	-0.010	14.445	-0.052	-0.052	0.000	0.000	0.000	0.000
32	A	33	LEU	0	0.009	0.016	12.041	0.029	0.029	0.000	0.000	0.000	0.000
33	A	34	TYR	0	0.027	-0.009	13.075	-0.084	-0.084	0.000	0.000	0.000	0.000
34	A	35	GLY	0	0.077	0.044	14.630	0.033	0.033	0.000	0.000	0.000	0.000
35	A	36	SER	0	-0.002	-0.029	14.002	-0.066	-0.066	0.000	0.000	0.000	0.000
36	A	37	ALA	0	-0.077	-0.036	13.570	-0.039	-0.039	0.000	0.000	0.000	0.000
37	A	38	VAL	0	-0.018	-0.009	9.330	-0.087	-0.087	0.000	0.000	0.000	0.000
38	A	39	ALA	0	0.011	0.007	9.481	-0.212	-0.212	0.000	0.000	0.000	0.000
39	A	40	GLY	0	0.003	0.013	11.958	0.096	0.096	0.000	0.000	0.000	0.000
40	A	41	GLY	0	-0.015	0.004	13.565	0.050	0.050	0.000	0.000	0.000	0.000
41	A	42	LEU	0	-0.015	-0.024	14.438	0.039	0.039	0.000	0.000	0.000	0.000
42	A	43	LYS	1	0.930	0.976	16.872	0.307	0.307	0.000	0.000	0.000	0.000
43	A	44	PRO	0	0.001	-0.014	20.501	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	45	ASN	0	-0.010	-0.031	23.189	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	46	SER	0	0.013	0.032	19.148	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	47	ASP	-1	-0.764	-0.849	21.167	-0.203	-0.203	0.000	0.000	0.000	0.000
47	A	48	ILE	0	-0.081	-0.036	17.499	-0.038	-0.038	0.000	0.000	0.000	0.000
48	A	49	ASH	0	-0.023	-0.033	17.825	0.011	0.011	0.000	0.000	0.000	0.000
49	A	50	LEU	0	-0.001	-0.018	17.314	-0.036	-0.036	0.000	0.000	0.000	0.000
50	A	51	LEU	0	-0.011	0.006	18.466	0.020	0.020	0.000	0.000	0.000	0.000
51	A	52	VAL	0	0.002	-0.003	19.557	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	53	THR	0	-0.026	-0.006	21.328	0.007	0.007	0.000	0.000	0.000	0.000
53	A	54	ILE	0	0.049	0.018	23.166	0.005	0.005	0.000	0.000	0.000	0.000
54	A	55	CSS	0	-0.056	-0.022	26.410	0.001	0.001	0.000	0.000	0.000	0.000
55	A	56	GLN	0	-0.007	-0.007	28.893	0.003	0.003	0.000	0.000	0.000	0.000
56	A	57	PRO	0	0.015	0.007	31.276	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.039	-0.001	29.729	0.003	0.003	0.000	0.000	0.000	0.000
58	A	59	THR	0	0.020	-0.005	33.755	0.001	0.001	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.885	-0.957	36.196	-0.043	-0.043	0.000	0.000	0.000	0.000
60	A	61	ALA	0	0.019	0.011	37.852	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	62	GLN	0	0.027	0.032	32.877	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.905	0.955	33.221	0.063	0.063	0.000	0.000	0.000	0.000
63	A	64	ALA	0	0.045	0.018	33.858	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	65	THR	0	-0.048	-0.030	32.778	0.000	0.000	0.000	0.000	0.000	0.000
65	A	66	LEU	0	-0.004	-0.019	27.698	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	67	MET	0	-0.012	-0.006	30.438	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	68	GLN	0	0.006	-0.005	32.432	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	69	GLU	-1	-0.922	-0.981	30.568	-0.059	-0.059	0.000	0.000	0.000	0.000
69	A	70	LEU	0	-0.033	-0.020	25.601	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	71	LEU	0	0.011	0.002	28.809	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	72	ALA	0	-0.030	0.000	31.382	0.000	0.000	0.000	0.000	0.000	0.000
72	A	73	LEU	0	-0.111	-0.052	25.323	0.000	0.000	0.000	0.000	0.000	0.000
73	A	74	SER	0	-0.011	-0.046	26.223	-0.016	-0.016	0.000	0.000	0.000	0.000
74	A	75	SER	0	-0.023	-0.013	27.539	0.008	0.008	0.000	0.000	0.000	0.000
75	A	76	PRO	0	0.044	0.024	28.153	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	77	PRO	0	0.044	0.007	26.238	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	78	GLY	0	-0.019	-0.003	26.821	0.007	0.007	0.000	0.000	0.000	0.000
78	A	79	ALA	0	-0.022	0.020	28.540	0.008	0.008	0.000	0.000	0.000	0.000
79	A	80	SER	0	-0.025	-0.047	27.832	0.005	0.005	0.000	0.000	0.000	0.000
80	A	81	ALA	0	0.018	0.011	25.623	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	82	GLU	-1	-0.982	-0.987	23.400	-0.072	-0.072	0.000	0.000	0.000	0.000
82	A	83	LYS	1	0.888	0.957	24.433	0.088	0.088	0.000	0.000	0.000	0.000
83	A	84	ARG	1	0.813	0.890	19.719	0.200	0.200	0.000	0.000	0.000	0.000
84	A	85	ALA	0	0.064	0.047	23.857	0.005	0.005	0.000	0.000	0.000	0.000
85	A	86	LEU	0	-0.035	-0.023	22.518	-0.019	-0.019	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.893	-0.942	22.474	-0.169	-0.169	0.000	0.000	0.000	0.000
87	A	88	VAL	0	-0.059	-0.031	22.219	-0.018	-0.018	0.000	0.000	0.000	0.000
88	A	89	THR	0	0.044	0.035	23.186	0.017	0.017	0.000	0.000	0.000	0.000
89	A	90	VAL	0	-0.024	-0.007	23.767	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	91	VAL	0	0.015	-0.005	23.838	0.005	0.005	0.000	0.000	0.000	0.000
91	A	92	LEU	0	0.034	0.014	26.071	0.000	0.000	0.000	0.000	0.000	0.000
92	A	93	TYR	0	0.038	-0.002	23.184	0.000	0.000	0.000	0.000	0.000	0.000
93	A	94	SER	0	0.001	-0.009	26.550	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	95	GLN	0	0.013	0.015	28.588	0.000	0.000	0.000	0.000	0.000	0.000
95	A	96	LEU	0	0.009	0.005	22.749	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	97	VAL	0	-0.063	0.002	23.754	0.001	0.001	0.000	0.000	0.000	0.000
97	A	98	PRO	0	-0.033	-0.029	26.908	0.005	0.005	0.000	0.000	0.000	0.000
98	A	99	TRP	0	0.002	-0.039	23.158	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	100	CYS	0	-0.046	-0.006	28.990	0.008	0.008	0.000	0.000	0.000	0.000
100	A	101	PHE	0	-0.065	-0.017	27.974	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	102	PRO	0	-0.002	-0.009	31.458	0.004	0.004	0.000	0.000	0.000	0.000
102	A	103	PRO	0	0.045	0.022	27.841	0.004	0.004	0.000	0.000	0.000	0.000
103	A	104	SER	0	0.002	-0.019	30.710	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	105	ARG	1	0.809	0.910	28.248	0.096	0.096	0.000	0.000	0.000	0.000
105	A	106	GLU	-1	-0.850	-0.943	29.355	-0.061	-0.061	0.000	0.000	0.000	0.000
106	A	107	MET	0	-0.063	-0.031	29.349	0.005	0.005	0.000	0.000	0.000	0.000
107	A	108	GLN	0	0.041	0.013	26.187	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	109	PHE	0	0.030	0.019	26.729	0.008	0.008	0.000	0.000	0.000	0.000
109	A	110	GLY	0	0.111	0.032	27.119	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	111	GLU	-1	-0.763	-0.807	28.357	-0.091	-0.091	0.000	0.000	0.000	0.000
111	A	112	TRP	0	0.031	0.031	26.840	0.005	0.005	0.000	0.000	0.000	0.000
112	A	113	LEU	0	0.026	0.018	32.136	0.006	0.006	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.793	0.875	31.000	0.090	0.090	0.000	0.000	0.000	0.000
114	A	115	GLU	-1	-0.926	-0.973	35.062	-0.057	-0.057	0.000	0.000	0.000	0.000
115	A	116	ASP	-1	-0.832	-0.917	37.362	-0.060	-0.060	0.000	0.000	0.000	0.000
116	A	117	ILE	0	-0.023	-0.025	33.039	0.003	0.003	0.000	0.000	0.000	0.000
117	A	118	CYS	0	-0.110	-0.048	37.470	0.003	0.003	0.000	0.000	0.000	0.000
118	A	119	GLN	0	-0.059	-0.023	39.814	0.005	0.005	0.000	0.000	0.000	0.000
119	A	120	GLY	0	-0.046	-0.011	40.201	0.003	0.003	0.000	0.000	0.000	0.000
120	A	121	ILE	0	-0.043	-0.017	39.554	0.002	0.002	0.000	0.000	0.000	0.000
121	A	122	TYR	0	-0.020	-0.016	36.241	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.854	-0.916	33.285	-0.081	-0.081	0.000	0.000	0.000	0.000
123	A	124	PRO	0	-0.021	-0.019	35.415	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	125	ALA	0	-0.001	0.000	33.811	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	126	GLN	0	-0.035	-0.013	33.538	0.002	0.002	0.000	0.000	0.000	0.000
126	A	127	GLN	0	-0.026	-0.014	32.905	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	128	ASP	-1	-0.741	-0.874	29.408	-0.110	-0.110	0.000	0.000	0.000	0.000
128	A	129	TRP	0	0.013	-0.013	29.419	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	130	ASP	-1	-0.839	-0.909	26.286	-0.130	-0.130	0.000	0.000	0.000	0.000
130	A	131	MET	0	-0.054	-0.012	23.853	-0.017	-0.017	0.000	0.000	0.000	0.000
131	A	132	VAL	0	-0.004	-0.003	23.823	-0.011	-0.011	0.000	0.000	0.000	0.000
132	A	133	LEU	0	0.022	0.019	23.227	-0.012	-0.012	0.000	0.000	0.000	0.000
133	A	134	LEU	0	-0.019	-0.002	19.472	-0.024	-0.024	0.000	0.000	0.000	0.000
134	A	135	ILE	0	0.003	-0.014	19.223	-0.030	-0.030	0.000	0.000	0.000	0.000
135	A	136	THR	0	-0.013	-0.029	18.317	-0.014	-0.014	0.000	0.000	0.000	0.000
136	A	137	GLN	0	-0.012	-0.011	16.810	-0.053	-0.053	0.000	0.000	0.000	0.000
137	A	138	ILE	0	-0.030	-0.016	14.591	-0.060	-0.060	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.049	-0.004	13.613	-0.037	-0.037	0.000	0.000	0.000	0.000
139	A	140	GLU	-1	-0.846	-0.903	13.030	-0.326	-0.326	0.000	0.000	0.000	0.000
140	A	141	THR	0	-0.071	-0.053	8.703	-0.129	-0.129	0.000	0.000	0.000	0.000
141	A	142	SER	0	-0.017	-0.030	9.975	0.099	0.099	0.000	0.000	0.000	0.000
142	A	143	ILE	0	-0.024	0.003	7.764	-0.105	-0.105	0.000	0.000	0.000	0.000
143	A	144	PRO	0	0.024	0.010	9.279	0.083	0.083	0.000	0.000	0.000	0.000
144	A	145	LEU	0	0.006	0.002	12.479	0.043	0.043	0.000	0.000	0.000	0.000
145	A	146	LYS	1	0.870	0.941	14.321	0.139	0.139	0.000	0.000	0.000	0.000
146	A	147	GLY	0	0.034	0.033	16.838	-0.011	-0.011	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.947	-0.979	15.035	-0.036	-0.036	0.000	0.000	0.000	0.000
148	A	149	ARG	1	0.938	0.973	10.558	0.029	0.029	0.000	0.000	0.000	0.000
149	A	150	ALA	0	0.080	0.040	13.014	0.045	0.045	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.855	-0.940	10.279	-0.272	-0.272	0.000	0.000	0.000	0.000
151	A	152	ARG	1	0.850	0.935	14.685	0.038	0.038	0.000	0.000	0.000	0.000
152	A	153	LEU	0	-0.048	-0.013	16.662	0.020	0.020	0.000	0.000	0.000	0.000
153	A	154	PHE	0	0.015	-0.006	17.696	0.013	0.013	0.000	0.000	0.000	0.000
154	A	155	THR	0	0.032	0.008	19.453	0.004	0.004	0.000	0.000	0.000	0.000
155	A	156	PRO	0	0.069	0.053	20.108	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	157	ALA	0	-0.018	0.018	22.617	0.011	0.011	0.000	0.000	0.000	0.000
157	A	158	PRO	0	0.010	-0.003	25.076	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	159	ALA	0	0.083	0.028	26.743	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	160	ALA	0	0.007	-0.001	27.688	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	161	GLN	0	-0.006	-0.012	28.871	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	162	LEU	0	0.008	0.020	23.650	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	163	LEU	0	-0.007	-0.006	27.368	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	164	LYS	1	0.913	0.959	30.018	0.064	0.064	0.000	0.000	0.000	0.000
164	A	165	ALA	0	-0.007	-0.008	27.999	0.002	0.002	0.000	0.000	0.000	0.000
165	A	166	LEU	0	-0.002	0.008	24.977	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	167	ARG	1	0.886	0.943	28.997	0.076	0.076	0.000	0.000	0.000	0.000
167	A	168	TYR	0	-0.002	0.016	32.572	0.006	0.006	0.000	0.000	0.000	0.000
168	A	169	PRO	0	0.056	0.015	30.944	0.005	0.005	0.000	0.000	0.000	0.000
169	A	170	LEU	0	0.002	0.011	33.358	0.003	0.003	0.000	0.000	0.000	0.000
170	A	171	ASP	-1	-1.010	-1.001	36.200	-0.059	-0.059	0.000	0.000	0.000	0.000
171	A	172	LEU	0	-0.037	-0.018	35.234	0.003	0.003	0.000	0.000	0.000	0.000
172	A	173	TRP	0	0.004	-0.002	32.947	0.001	0.001	0.000	0.000	0.000	0.000
173	A	174	GLN	0	-0.041	-0.021	40.378	0.001	0.001	0.000	0.000	0.000	0.000
174	A	175	SER	0	-0.072	-0.052	43.739	0.002	0.002	0.000	0.000	0.000	0.000
175	A	176	THR	0	0.025	-0.015	43.942	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	177	ALA	0	-0.017	-0.017	44.559	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	178	ASP	-1	-0.800	-0.859	41.609	-0.055	-0.055	0.000	0.000	0.000	0.000
178	A	179	VAL	0	-0.037	-0.032	39.268	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	180	GLN	0	-0.082	-0.044	40.337	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	181	GLY	0	0.056	0.044	41.071	0.000	0.000	0.000	0.000	0.000	0.000
181	A	182	ASP	-1	-0.822	-0.913	35.343	-0.089	-0.089	0.000	0.000	0.000	0.000
182	A	183	GLU	-1	-0.904	-0.959	35.758	-0.072	-0.072	0.000	0.000	0.000	0.000
183	A	184	TYR	0	0.020	0.006	28.577	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	185	HIS	0	0.000	0.002	29.656	-0.014	-0.014	0.000	0.000	0.000	0.000
185	A	186	ILE	0	-0.003	0.037	31.184	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	187	VAL	0	0.019	0.014	31.679	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	188	LEU	0	-0.006	-0.007	26.962	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	189	THR	0	-0.039	-0.053	27.859	-0.012	-0.012	0.000	0.000	0.000	0.000
189	A	190	LEU	0	-0.015	-0.002	28.770	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	191	ALA	0	-0.007	0.001	27.473	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	192	ARG	1	0.915	0.950	23.665	0.159	0.159	0.000	0.000	0.000	0.000
192	A	193	ILE	0	0.032	0.027	25.076	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	194	TRP	0	0.026	0.014	27.332	0.000	0.000	0.000	0.000	0.000	0.000
194	A	195	TYR	0	0.046	0.019	18.679	-0.011	-0.011	0.000	0.000	0.000	0.000
195	A	196	THR	0	-0.015	-0.009	21.882	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	197	LEU	0	-0.052	-0.018	23.569	0.003	0.003	0.000	0.000	0.000	0.000
197	A	198	SER	0	-0.010	-0.013	25.912	0.010	0.010	0.000	0.000	0.000	0.000
198	A	199	THR	0	-0.047	-0.035	20.753	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	200	GLY	0	-0.021	-0.004	20.930	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	201	ARG	1	0.893	0.957	13.262	0.382	0.382	0.000	0.000	0.000	0.000
201	A	202	PHE	0	0.058	-0.005	18.425	0.018	0.018	0.000	0.000	0.000	0.000
202	A	203	THR	0	-0.085	-0.033	14.619	-0.011	-0.011	0.000	0.000	0.000	0.000
203	A	204	SER	0	0.014	0.005	17.492	-0.016	-0.016	0.000	0.000	0.000	0.000
204	A	205	LYS	1	0.842	0.944	18.727	0.256	0.256	0.000	0.000	0.000	0.000
205	A	206	ASP	-1	-0.771	-0.881	17.506	-0.297	-0.297	0.000	0.000	0.000	0.000
206	A	207	ALA	0	-0.002	0.008	17.858	0.010	0.010	0.000	0.000	0.000	0.000
207	A	208	ALA	0	-0.004	0.006	19.880	0.020	0.020	0.000	0.000	0.000	0.000
208	A	209	ALA	0	0.055	0.019	23.277	0.013	0.013	0.000	0.000	0.000	0.000
209	A	210	ASP	-1	-0.863	-0.927	21.981	-0.158	-0.158	0.000	0.000	0.000	0.000
210	A	211	TRP	0	-0.039	-0.013	22.368	0.008	0.008	0.000	0.000	0.000	0.000
211	A	212	LEU	0	0.006	0.002	24.209	0.011	0.011	0.000	0.000	0.000	0.000
212	A	213	LEU	0	-0.007	-0.012	27.618	0.011	0.011	0.000	0.000	0.000	0.000
213	A	214	PRO	0	-0.055	-0.017	27.105	0.008	0.008	0.000	0.000	0.000	0.000
214	A	215	GLN	0	-0.074	-0.047	27.195	0.012	0.012	0.000	0.000	0.000	0.000
215	A	216	LEU	0	-0.056	-0.002	31.683	0.005	0.005	0.000	0.000	0.000	0.000
216	A	217	PRO	0	0.009	0.010	34.080	0.002	0.002	0.000	0.000	0.000	0.000
217	A	218	GLU	-1	-0.786	-0.922	36.710	-0.066	-0.066	0.000	0.000	0.000	0.000
218	A	219	ASP	-1	-0.968	-0.970	37.992	-0.055	-0.055	0.000	0.000	0.000	0.000
219	A	220	TYR	0	0.065	0.016	36.409	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	221	ALA	0	0.005	0.009	33.485	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	222	ALA	0	-0.007	-0.008	33.835	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	223	THR	0	-0.013	-0.003	35.784	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	224	LEU	0	-0.006	-0.001	28.742	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	225	ARG	1	0.840	0.912	30.725	0.069	0.069	0.000	0.000	0.000	0.000
225	A	226	ALA	0	0.026	0.013	31.241	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	227	ALA	0	0.049	0.031	30.945	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	228	GLN	0	0.009	-0.004	23.512	-0.008	-0.008	0.000	0.000	0.000	0.000
228	A	229	ARG	1	0.867	0.939	27.423	0.082	0.082	0.000	0.000	0.000	0.000
229	A	230	GLU	-1	-0.732	-0.847	29.371	-0.091	-0.091	0.000	0.000	0.000	0.000
230	A	231	TYR	0	-0.070	-0.053	20.536	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	232	LEU	0	-0.096	-0.050	23.085	-0.010	-0.010	0.000	0.000	0.000	0.000
232	A	233	GLY	0	-0.013	0.006	25.593	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	234	LEU	0	-0.124	-0.062	27.122	0.006	0.006	0.000	0.000	0.000	0.000
234	A	235	GLU	-1	-0.972	-0.997	29.879	-0.066	-0.066	0.000	0.000	0.000	0.000
235	A	236	GLN	0	0.014	0.018	32.466	-0.008	-0.008	0.000	0.000	0.000	0.000
236	A	237	GLN	0	-0.012	-0.016	34.912	0.002	0.002	0.000	0.000	0.000	0.000
237	A	238	ASP	-1	-0.906	-0.944	37.446	-0.056	-0.056	0.000	0.000	0.000	0.000
238	A	239	TRP	0	-0.012	-0.048	33.729	0.002	0.002	0.000	0.000	0.000	0.000
239	A	240	HIS	0	0.032	0.027	39.743	0.003	0.003	0.000	0.000	0.000	0.000
240	A	241	ILE	0	-0.026	-0.019	43.169	0.002	0.002	0.000	0.000	0.000	0.000
241	A	242	LEU	0	-0.057	-0.020	38.237	0.002	0.002	0.000	0.000	0.000	0.000
242	A	243	LEU	0	0.076	0.056	41.422	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	244	PRO	0	-0.005	-0.014	42.761	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	245	ALA	0	-0.021	-0.022	40.916	0.001	0.001	0.000	0.000	0.000	0.000
245	A	246	VAL	0	0.029	0.023	37.657	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	247	VAL	0	-0.011	-0.004	39.350	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	248	ARG	1	0.952	0.985	41.606	0.050	0.050	0.000	0.000	0.000	0.000
248	A	249	PHE	0	-0.015	-0.004	32.439	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	250	VAL	0	0.029	0.008	37.325	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	251	ASP	-1	-0.902	-0.942	38.286	-0.054	-0.054	0.000	0.000	0.000	0.000
251	A	252	PHE	0	-0.025	-0.020	35.757	0.001	0.001	0.000	0.000	0.000	0.000
252	A	253	ALA	0	0.025	0.010	34.242	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	254	LYS	1	0.872	0.931	35.636	0.061	0.061	0.000	0.000	0.000	0.000
254	A	255	ALA	0	-0.075	-0.020	37.699	0.001	0.001	0.000	0.000	0.000	0.000
255	A	256	HIS	0	-0.071	-0.046	35.498	0.004	0.004	0.000	0.000	0.000	0.000
256	A	257	ILE	0	-0.026	0.012	31.341	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	258	PRO	0	0.037	0.026	29.798	0.005	0.005	0.000	0.000	0.000	0.000
258	A	259	THR	0	-0.014	-0.024	32.740	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	260	GLN	0	-0.036	-0.032	31.667	0.002	0.002	0.000	0.000	0.000	0.000
260	A	261	PHE	0	0.000	-0.001	24.717	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	262	THR	0	-0.039	0.000	27.097	0.007	0.007	0.000	0.000	0.000	0.000
262	A	263	NME	0	-0.002	0.010	23.927	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ACE )