FMO DATABASE

FMODB ID: NN5LQ

Calculation Name: 4CS6-A-Xray372

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: 2023-09-24

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	260
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3484915.216495
FMO2-HF: Nuclear repulsion	3382858.906661
FMO2-HF: Total energy	-102056.309834
FMO2-MP2: Total energy	-102354.554475

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:3:LEU)

Summations of interaction energy for fragment #1(A:3:LEU)

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.
-8.787	-1.837	5.238	-3.751	-8.439	-0.019

Interaction energy analysis for fragmet #1(A:3:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : -0.015

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	5	ILE	0	0.037	0.021	3.884	-1.332	0.629	-0.021	-0.980	-0.960	0.002
4	A	6	PRO	0	0.030	0.016	6.076	0.384	0.384	0.000	0.000	0.000	0.000
5	A	7	PRO	0	0.036	0.004	8.597	-0.151	-0.151	0.000	0.000	0.000	0.000
6	A	8	SER	0	-0.031	-0.015	11.912	-0.076	-0.076	0.000	0.000	0.000	0.000
7	A	9	ILE	0	0.054	0.031	9.199	-0.029	-0.029	0.000	0.000	0.000	0.000
8	A	10	GLN	0	-0.031	-0.001	10.928	-0.101	-0.101	0.000	0.000	0.000	0.000
9	A	11	CYS	0	0.017	-0.003	12.809	-0.041	-0.041	0.000	0.000	0.000	0.000
10	A	12	GLN	0	0.029	0.015	15.854	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	13	THR	0	0.030	-0.006	10.170	-0.044	-0.044	0.000	0.000	0.000	0.000
12	A	14	GLU	-1	-0.823	-0.890	13.602	-0.155	-0.155	0.000	0.000	0.000	0.000
13	A	15	ALA	0	-0.044	-0.013	15.282	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	16	ALA	0	0.079	0.039	15.831	0.004	0.004	0.000	0.000	0.000	0.000
15	A	17	CYS	0	-0.032	-0.017	13.441	-0.029	-0.029	0.000	0.000	0.000	0.000
16	A	18	ARG	1	0.795	0.881	16.151	0.144	0.144	0.000	0.000	0.000	0.000
17	A	19	LEU	0	0.016	0.022	19.484	0.009	0.009	0.000	0.000	0.000	0.000
18	A	20	ILE	0	0.060	0.021	16.741	0.008	0.008	0.000	0.000	0.000	0.000
19	A	21	THR	0	-0.042	-0.004	18.684	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	22	ARG	1	0.764	0.859	21.110	0.137	0.137	0.000	0.000	0.000	0.000
21	A	23	VAL	0	0.004	0.015	23.895	0.012	0.012	0.000	0.000	0.000	0.000
22	A	24	THR	0	-0.012	-0.026	21.017	0.001	0.001	0.000	0.000	0.000	0.000
23	A	25	GLY	0	0.003	0.013	23.914	0.008	0.008	0.000	0.000	0.000	0.000
24	A	26	ASP	-1	-0.935	-0.983	23.286	-0.185	-0.185	0.000	0.000	0.000	0.000
25	A	27	THR	0	-0.034	-0.010	23.965	-0.015	-0.015	0.000	0.000	0.000	0.000
26	A	28	LEU	0	-0.020	0.000	17.358	-0.018	-0.018	0.000	0.000	0.000	0.000
27	A	29	ARG	1	0.918	0.957	16.701	0.312	0.312	0.000	0.000	0.000	0.000
28	A	30	ALA	0	-0.024	-0.035	12.909	-0.023	-0.023	0.000	0.000	0.000	0.000
29	A	31	ILE	0	-0.011	0.000	12.167	0.052	0.052	0.000	0.000	0.000	0.000
30	A	32	HIS	0	-0.028	-0.016	8.104	-0.036	-0.036	0.000	0.000	0.000	0.000
31	A	33	LEU	0	0.010	0.010	5.949	0.143	0.143	0.000	0.000	0.000	0.000
32	A	34	TYR	0	-0.020	-0.049	6.057	-0.407	-0.407	0.000	0.000	0.000	0.000
33	A	35	GLY	0	0.064	0.036	7.457	0.139	0.139	0.000	0.000	0.000	0.000
34	A	36	SER	0	0.021	-0.029	6.752	-0.168	-0.168	0.000	0.000	0.000	0.000
35	A	37	ALA	0	-0.063	-0.030	7.395	0.144	0.144	0.000	0.000	0.000	0.000
36	A	38	VAL	0	-0.047	-0.024	2.233	-0.740	-0.100	0.978	-0.356	-1.261	0.002
37	A	39	ALA	0	0.015	0.011	2.720	-1.621	-0.225	0.747	-0.858	-1.285	-0.011
38	A	40	GLY	0	0.015	0.011	5.424	0.044	0.044	0.000	0.000	0.000	0.000
39	A	41	GLY	0	-0.009	0.006	7.768	0.092	0.092	0.000	0.000	0.000	0.000
40	A	42	LEU	0	-0.013	-0.007	9.132	-0.084	-0.084	0.000	0.000	0.000	0.000
41	A	43	LYS	1	0.895	0.937	11.496	0.058	0.058	0.000	0.000	0.000	0.000
42	A	44	PRO	0	-0.013	-0.027	15.183	-0.020	-0.020	0.000	0.000	0.000	0.000
43	A	45	ASN	0	0.024	0.001	17.911	0.003	0.003	0.000	0.000	0.000	0.000
44	A	46	SER	0	-0.015	0.015	12.753	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	47	ASP	-1	-0.763	-0.820	13.933	-0.225	-0.225	0.000	0.000	0.000	0.000
46	A	48	ILE	0	-0.042	-0.022	11.573	-0.051	-0.051	0.000	0.000	0.000	0.000
47	A	49	ASH	0	-0.029	-0.044	10.841	0.021	0.021	0.000	0.000	0.000	0.000
48	A	50	LEU	0	0.000	-0.007	10.467	-0.136	-0.136	0.000	0.000	0.000	0.000
49	A	51	LEU	0	0.009	0.012	11.786	0.063	0.063	0.000	0.000	0.000	0.000
50	A	52	VAL	0	-0.007	-0.009	13.247	-0.044	-0.044	0.000	0.000	0.000	0.000
51	A	53	THR	0	0.004	0.006	14.787	0.025	0.025	0.000	0.000	0.000	0.000
52	A	54	ILE	0	0.008	0.000	17.289	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	55	CSS	0	-0.079	-0.041	20.915	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	56	GLN	0	0.021	0.014	23.844	0.003	0.003	0.000	0.000	0.000	0.000
55	A	57	PRO	0	0.007	0.005	25.468	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	58	LEU	0	-0.043	-0.012	23.803	0.004	0.004	0.000	0.000	0.000	0.000
57	A	59	THR	0	0.004	-0.024	27.683	0.010	0.010	0.000	0.000	0.000	0.000
58	A	60	GLU	-1	-0.907	-0.963	30.102	-0.100	-0.100	0.000	0.000	0.000	0.000
59	A	61	ALA	0	0.039	0.024	31.539	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	62	GLN	0	0.009	0.026	27.039	0.005	0.005	0.000	0.000	0.000	0.000
61	A	63	ARG	1	0.821	0.905	26.740	0.149	0.149	0.000	0.000	0.000	0.000
62	A	64	ALA	0	0.053	0.030	27.313	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	65	THR	0	-0.048	-0.036	27.484	0.004	0.004	0.000	0.000	0.000	0.000
64	A	66	LEU	0	-0.030	-0.024	21.832	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	67	MET	0	-0.002	0.008	24.310	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	68	GLN	0	0.032	-0.005	26.056	0.003	0.003	0.000	0.000	0.000	0.000
67	A	69	GLU	-1	-0.810	-0.880	25.092	-0.115	-0.115	0.000	0.000	0.000	0.000
68	A	70	LEU	0	-0.019	-0.015	19.598	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	71	LEU	0	-0.016	0.011	22.990	0.003	0.003	0.000	0.000	0.000	0.000
70	A	72	ALA	0	0.015	0.016	25.631	0.010	0.010	0.000	0.000	0.000	0.000
71	A	73	LEU	0	-0.022	-0.011	19.986	0.009	0.009	0.000	0.000	0.000	0.000
72	A	74	SER	0	-0.039	-0.033	20.662	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	75	SER	0	0.008	-0.007	21.364	0.014	0.014	0.000	0.000	0.000	0.000
74	A	76	PRO	0	0.031	0.019	21.679	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	77	PRO	0	0.003	0.006	19.517	0.007	0.007	0.000	0.000	0.000	0.000
76	A	78	GLY	0	0.022	0.003	20.760	0.008	0.008	0.000	0.000	0.000	0.000
77	A	79	ALA	0	-0.054	-0.010	22.404	0.009	0.009	0.000	0.000	0.000	0.000
78	A	80	SER	0	-0.023	-0.028	23.344	0.003	0.003	0.000	0.000	0.000	0.000
79	A	81	ALA	0	0.008	0.016	21.160	0.000	0.000	0.000	0.000	0.000	0.000
80	A	82	GLU	-1	-0.956	-0.990	19.155	0.019	0.019	0.000	0.000	0.000	0.000
81	A	83	LYS	1	0.779	0.881	19.626	0.061	0.061	0.000	0.000	0.000	0.000
82	A	84	ARG	1	0.860	0.922	14.368	0.015	0.015	0.000	0.000	0.000	0.000
83	A	85	ALA	0	0.057	0.048	18.141	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	86	LEU	0	-0.026	-0.027	15.997	-0.021	-0.021	0.000	0.000	0.000	0.000
85	A	87	GLU	-1	-0.844	-0.898	15.039	-0.302	-0.302	0.000	0.000	0.000	0.000
86	A	88	VAL	0	-0.051	-0.040	15.325	-0.047	-0.047	0.000	0.000	0.000	0.000
87	A	89	THR	0	0.045	0.046	15.987	0.049	0.049	0.000	0.000	0.000	0.000
88	A	90	VAL	0	-0.007	-0.007	16.846	-0.035	-0.035	0.000	0.000	0.000	0.000
89	A	91	VAL	0	0.013	0.000	17.086	0.020	0.020	0.000	0.000	0.000	0.000
90	A	92	LEU	0	0.051	0.032	19.903	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	93	TYR	0	0.049	-0.002	17.518	0.008	0.008	0.000	0.000	0.000	0.000
92	A	94	SER	0	0.009	0.004	20.880	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	95	GLN	0	0.003	0.003	22.068	0.022	0.022	0.000	0.000	0.000	0.000
94	A	96	LEU	0	-0.019	-0.003	16.478	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	97	VAL	0	-0.052	-0.003	18.675	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	98	PRO	0	-0.021	-0.024	21.631	0.008	0.008	0.000	0.000	0.000	0.000
97	A	99	TRP	0	-0.006	-0.024	16.956	0.003	0.003	0.000	0.000	0.000	0.000
98	A	100	CYS	0	-0.067	-0.019	23.126	0.022	0.022	0.000	0.000	0.000	0.000
99	A	101	PHE	0	-0.030	-0.017	21.665	-0.015	-0.015	0.000	0.000	0.000	0.000
100	A	102	PRO	0	0.027	0.017	24.489	0.012	0.012	0.000	0.000	0.000	0.000
101	A	103	PRO	0	0.017	0.005	20.434	0.008	0.008	0.000	0.000	0.000	0.000
102	A	104	SER	0	0.008	0.004	23.472	0.011	0.011	0.000	0.000	0.000	0.000
103	A	105	ARG	1	0.768	0.870	20.619	0.177	0.177	0.000	0.000	0.000	0.000
104	A	106	GLU	-1	-0.797	-0.909	22.255	-0.157	-0.157	0.000	0.000	0.000	0.000
105	A	107	MET	0	-0.016	-0.014	22.426	0.018	0.018	0.000	0.000	0.000	0.000
106	A	108	GLN	0	0.021	-0.010	18.565	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	109	PHE	0	0.026	0.022	19.957	0.020	0.020	0.000	0.000	0.000	0.000
108	A	110	GLY	0	0.084	0.024	19.876	-0.028	-0.028	0.000	0.000	0.000	0.000
109	A	111	GLU	-1	-0.750	-0.824	21.261	-0.096	-0.096	0.000	0.000	0.000	0.000
110	A	112	TRP	0	0.014	0.016	19.422	0.012	0.012	0.000	0.000	0.000	0.000
111	A	113	LEU	0	0.035	0.033	24.904	0.005	0.005	0.000	0.000	0.000	0.000
112	A	114	ARG	1	0.750	0.845	24.246	0.097	0.097	0.000	0.000	0.000	0.000
113	A	115	GLU	-1	-0.907	-0.962	28.073	-0.058	-0.058	0.000	0.000	0.000	0.000
114	A	116	ASP	-1	-0.850	-0.931	30.150	-0.089	-0.089	0.000	0.000	0.000	0.000
115	A	117	ILE	0	0.001	-0.002	26.109	0.001	0.001	0.000	0.000	0.000	0.000
116	A	118	CYS	0	-0.090	-0.036	30.633	0.004	0.004	0.000	0.000	0.000	0.000
117	A	119	GLN	0	-0.080	-0.039	33.262	0.009	0.009	0.000	0.000	0.000	0.000
118	A	120	GLY	0	-0.049	-0.018	33.723	0.002	0.002	0.000	0.000	0.000	0.000
119	A	121	ILE	0	-0.028	-0.003	32.232	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	122	TYR	0	-0.004	-0.015	29.278	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	123	GLU	-1	-0.795	-0.873	25.992	-0.151	-0.151	0.000	0.000	0.000	0.000
122	A	124	PRO	0	-0.010	-0.007	28.033	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	125	ALA	0	-0.005	0.004	26.513	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	126	GLN	0	-0.089	-0.056	25.731	0.014	0.014	0.000	0.000	0.000	0.000
125	A	127	GLN	0	-0.018	-0.010	25.481	-0.015	-0.015	0.000	0.000	0.000	0.000
126	A	128	ASP	-1	-0.766	-0.877	22.244	-0.199	-0.199	0.000	0.000	0.000	0.000
127	A	129	TRP	0	0.007	-0.010	22.353	-0.017	-0.017	0.000	0.000	0.000	0.000
128	A	130	ASP	-1	-0.822	-0.904	18.892	-0.229	-0.229	0.000	0.000	0.000	0.000
129	A	131	MET	0	-0.041	-0.016	16.786	-0.042	-0.042	0.000	0.000	0.000	0.000
130	A	132	VAL	0	-0.038	-0.025	16.770	-0.035	-0.035	0.000	0.000	0.000	0.000
131	A	133	LEU	0	0.003	0.014	16.264	-0.030	-0.030	0.000	0.000	0.000	0.000
132	A	134	LEU	0	0.007	0.014	11.759	-0.053	-0.053	0.000	0.000	0.000	0.000
133	A	135	ILE	0	-0.005	-0.017	11.855	-0.086	-0.086	0.000	0.000	0.000	0.000
134	A	136	THR	0	-0.018	-0.017	11.825	-0.057	-0.057	0.000	0.000	0.000	0.000
135	A	137	GLN	0	0.008	0.002	9.524	-0.049	-0.049	0.000	0.000	0.000	0.000
136	A	138	ILE	0	-0.018	-0.021	7.238	-0.163	-0.163	0.000	0.000	0.000	0.000
137	A	139	LEU	0	-0.044	-0.002	6.817	-0.206	-0.206	0.000	0.000	0.000	0.000
138	A	140	GLU	-1	-0.811	-0.872	7.722	-0.501	-0.501	0.000	0.000	0.000	0.000
139	A	141	THR	0	-0.104	-0.074	2.679	-0.887	-0.370	1.126	-0.275	-1.369	-0.001
140	A	142	SER	0	-0.027	-0.013	3.131	-0.406	0.171	0.048	-0.215	-0.411	-0.001
141	A	143	ILE	0	-0.002	0.009	2.311	-2.847	-1.085	2.361	-1.058	-3.066	-0.010
142	A	144	PRO	0	-0.011	-0.004	4.701	0.261	0.358	-0.001	-0.009	-0.087	0.000
143	A	145	LEU	0	0.004	-0.003	8.044	0.027	0.027	0.000	0.000	0.000	0.000
144	A	146	LYS	1	0.839	0.921	10.569	0.474	0.474	0.000	0.000	0.000	0.000
145	A	147	GLY	0	0.056	0.043	12.574	-0.029	-0.029	0.000	0.000	0.000	0.000
146	A	148	GLU	-1	-0.797	-0.895	11.468	-0.672	-0.672	0.000	0.000	0.000	0.000
147	A	149	ARG	1	0.844	0.928	7.015	0.753	0.753	0.000	0.000	0.000	0.000
148	A	150	ALA	0	0.069	0.036	7.822	0.154	0.154	0.000	0.000	0.000	0.000
149	A	151	GLU	-1	-0.813	-0.934	7.357	-0.951	-0.951	0.000	0.000	0.000	0.000
150	A	152	ARG	1	0.780	0.903	10.771	0.508	0.508	0.000	0.000	0.000	0.000
151	A	153	LEU	0	-0.055	-0.019	12.411	0.077	0.077	0.000	0.000	0.000	0.000
152	A	154	PHE	0	0.047	0.006	11.405	0.061	0.061	0.000	0.000	0.000	0.000
153	A	155	THR	0	0.014	0.005	15.012	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	156	PRO	0	0.049	0.037	15.860	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	157	ALA	0	0.014	0.021	17.735	0.018	0.018	0.000	0.000	0.000	0.000
156	A	158	PRO	0	0.010	-0.002	19.673	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	159	ALA	0	0.082	0.019	21.706	0.003	0.003	0.000	0.000	0.000	0.000
158	A	160	ALA	0	0.012	0.008	22.662	0.003	0.003	0.000	0.000	0.000	0.000
159	A	161	GLN	0	0.027	0.006	23.005	0.006	0.006	0.000	0.000	0.000	0.000
160	A	162	LEU	0	-0.016	0.008	17.990	0.001	0.001	0.000	0.000	0.000	0.000
161	A	163	LEU	0	-0.003	0.004	21.232	0.001	0.001	0.000	0.000	0.000	0.000
162	A	164	LYS	1	0.930	0.968	24.112	0.128	0.128	0.000	0.000	0.000	0.000
163	A	165	ALA	0	-0.001	-0.009	21.373	0.007	0.007	0.000	0.000	0.000	0.000
164	A	166	LEU	0	0.005	0.001	18.792	0.004	0.004	0.000	0.000	0.000	0.000
165	A	167	ARG	1	0.884	0.920	22.600	0.108	0.108	0.000	0.000	0.000	0.000
166	A	168	TYR	0	-0.030	0.001	25.294	0.012	0.012	0.000	0.000	0.000	0.000
167	A	169	PRO	0	0.064	0.018	23.602	0.009	0.009	0.000	0.000	0.000	0.000
168	A	170	LEU	0	-0.007	0.007	26.586	0.008	0.008	0.000	0.000	0.000	0.000
169	A	171	ASP	-1	-0.926	-0.966	29.308	-0.081	-0.081	0.000	0.000	0.000	0.000
170	A	172	LEU	0	-0.050	-0.014	27.836	0.004	0.004	0.000	0.000	0.000	0.000
171	A	173	TRP	0	0.021	0.007	25.646	0.003	0.003	0.000	0.000	0.000	0.000
172	A	174	GLN	0	-0.060	-0.017	33.252	0.004	0.004	0.000	0.000	0.000	0.000
173	A	175	SER	0	-0.074	-0.045	36.728	0.006	0.006	0.000	0.000	0.000	0.000
174	A	176	THR	0	0.045	0.000	36.786	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	177	ALA	0	-0.020	-0.008	37.286	0.000	0.000	0.000	0.000	0.000	0.000
176	A	178	ASP	-1	-0.800	-0.879	34.397	-0.066	-0.066	0.000	0.000	0.000	0.000
177	A	179	VAL	0	-0.003	-0.013	31.974	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	180	GLN	0	-0.062	-0.047	33.077	0.003	0.003	0.000	0.000	0.000	0.000
179	A	181	GLY	0	0.027	0.029	33.469	0.004	0.004	0.000	0.000	0.000	0.000
180	A	182	ASP	-1	-0.823	-0.889	27.756	-0.103	-0.103	0.000	0.000	0.000	0.000
181	A	183	GLU	-1	-0.859	-0.941	28.252	-0.058	-0.058	0.000	0.000	0.000	0.000
182	A	184	TYR	0	0.012	0.003	22.148	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	185	HIS	0	-0.039	-0.030	22.367	-0.017	-0.017	0.000	0.000	0.000	0.000
184	A	186	ILE	0	0.006	0.016	23.945	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	187	VAL	0	-0.020	-0.007	25.064	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	188	LEU	0	-0.009	-0.002	20.291	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	189	THR	0	-0.022	-0.024	20.997	-0.015	-0.015	0.000	0.000	0.000	0.000
188	A	190	LEU	0	0.004	0.010	22.037	-0.009	-0.009	0.000	0.000	0.000	0.000
189	A	191	ALA	0	0.010	0.003	21.577	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	192	ARG	1	0.834	0.915	16.874	0.150	0.150	0.000	0.000	0.000	0.000
191	A	193	ILE	0	0.032	0.024	18.889	-0.015	-0.015	0.000	0.000	0.000	0.000
192	A	194	TRP	0	0.023	0.006	21.409	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	195	TYR	0	0.047	0.033	13.603	-0.013	-0.013	0.000	0.000	0.000	0.000
194	A	196	THR	0	-0.021	-0.012	16.220	0.002	0.002	0.000	0.000	0.000	0.000
195	A	197	LEU	0	-0.046	-0.019	18.438	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	198	SER	0	-0.023	-0.033	21.698	0.010	0.010	0.000	0.000	0.000	0.000
197	A	199	THR	0	-0.069	-0.052	17.043	0.001	0.001	0.000	0.000	0.000	0.000
198	A	200	GLY	0	-0.032	-0.005	17.495	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	201	ARG	1	0.835	0.929	8.237	0.413	0.413	0.000	0.000	0.000	0.000
200	A	202	PHE	0	0.071	0.007	12.592	0.040	0.040	0.000	0.000	0.000	0.000
201	A	203	THR	0	-0.052	-0.007	7.519	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	204	SER	0	-0.004	-0.004	10.669	0.039	0.039	0.000	0.000	0.000	0.000
203	A	205	LYS	1	0.824	0.909	11.236	0.335	0.335	0.000	0.000	0.000	0.000
204	A	206	ASP	-1	-0.743	-0.830	11.180	-0.126	-0.126	0.000	0.000	0.000	0.000
205	A	207	ALA	0	0.007	0.002	12.428	0.038	0.038	0.000	0.000	0.000	0.000
206	A	208	ALA	0	0.000	0.009	14.300	0.023	0.023	0.000	0.000	0.000	0.000
207	A	209	ALA	0	0.047	0.023	17.382	0.012	0.012	0.000	0.000	0.000	0.000
208	A	210	ASP	-1	-0.838	-0.925	17.813	0.025	0.025	0.000	0.000	0.000	0.000
209	A	211	TRP	0	-0.030	-0.005	17.889	0.006	0.006	0.000	0.000	0.000	0.000
210	A	212	LEU	0	0.012	0.022	19.844	0.004	0.004	0.000	0.000	0.000	0.000
211	A	213	LEU	0	-0.007	-0.006	22.537	0.006	0.006	0.000	0.000	0.000	0.000
212	A	214	PRO	0	-0.071	-0.038	23.173	0.002	0.002	0.000	0.000	0.000	0.000
213	A	215	GLN	0	-0.073	-0.045	23.018	0.001	0.001	0.000	0.000	0.000	0.000
214	A	216	LEU	0	-0.022	0.015	26.850	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	217	PRO	0	0.012	0.012	29.692	0.006	0.006	0.000	0.000	0.000	0.000
216	A	218	GLU	-1	-0.728	-0.848	31.984	0.005	0.005	0.000	0.000	0.000	0.000
217	A	219	ASP	-1	-0.805	-0.851	32.953	-0.018	-0.018	0.000	0.000	0.000	0.000
218	A	220	TYR	0	-0.034	-0.033	30.635	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	221	ALA	0	0.030	0.018	28.223	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	222	ALA	0	-0.013	-0.017	28.224	0.001	0.001	0.000	0.000	0.000	0.000
221	A	223	THR	0	-0.010	-0.012	29.556	0.000	0.000	0.000	0.000	0.000	0.000
222	A	224	LEU	0	0.009	0.006	22.750	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	225	ARG	1	0.772	0.847	24.839	-0.013	-0.013	0.000	0.000	0.000	0.000
224	A	226	ALA	0	0.029	0.018	25.412	0.004	0.004	0.000	0.000	0.000	0.000
225	A	227	ALA	0	0.055	0.029	24.354	0.000	0.000	0.000	0.000	0.000	0.000
226	A	228	GLN	0	-0.010	-0.022	17.169	-0.022	-0.022	0.000	0.000	0.000	0.000
227	A	229	ARG	1	0.787	0.872	20.992	-0.022	-0.022	0.000	0.000	0.000	0.000
228	A	230	GLU	-1	-0.766	-0.861	23.010	-0.031	-0.031	0.000	0.000	0.000	0.000
229	A	231	TYR	0	-0.064	-0.039	13.682	-0.022	-0.022	0.000	0.000	0.000	0.000
230	A	232	LEU	0	-0.056	-0.037	17.094	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	233	GLY	0	-0.008	0.010	19.403	0.015	0.015	0.000	0.000	0.000	0.000
232	A	234	LEU	0	-0.067	-0.027	21.588	0.008	0.008	0.000	0.000	0.000	0.000
233	A	235	GLU	-1	-0.854	-0.902	24.205	0.021	0.021	0.000	0.000	0.000	0.000
234	A	236	GLN	0	-0.022	-0.022	25.622	-0.012	-0.012	0.000	0.000	0.000	0.000
235	A	237	GLN	0	-0.072	-0.050	28.573	0.006	0.006	0.000	0.000	0.000	0.000
236	A	238	ASP	-1	-0.881	-0.934	31.057	-0.028	-0.028	0.000	0.000	0.000	0.000
237	A	239	TRP	0	0.022	-0.033	27.307	0.000	0.000	0.000	0.000	0.000	0.000
238	A	240	HIS	0	0.006	0.026	32.793	0.001	0.001	0.000	0.000	0.000	0.000
239	A	241	ILE	0	-0.039	-0.031	36.196	0.001	0.001	0.000	0.000	0.000	0.000
240	A	242	LEU	0	-0.019	-0.004	31.991	0.002	0.002	0.000	0.000	0.000	0.000
241	A	243	LEU	0	0.028	0.047	34.737	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	244	PRO	0	-0.023	-0.025	35.738	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	245	ALA	0	-0.046	-0.021	34.576	0.001	0.001	0.000	0.000	0.000	0.000
244	A	246	VAL	0	0.016	0.004	30.514	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	247	VAL	0	-0.003	0.000	32.848	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	248	ARG	1	0.846	0.902	35.083	0.020	0.020	0.000	0.000	0.000	0.000
247	A	249	PHE	0	-0.009	0.000	26.080	0.000	0.000	0.000	0.000	0.000	0.000
248	A	250	VAL	0	0.013	0.006	30.724	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	251	ASP	-1	-0.899	-0.946	31.978	-0.049	-0.049	0.000	0.000	0.000	0.000
250	A	252	PHE	0	-0.021	-0.024	31.002	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	253	ALA	0	0.032	0.011	28.192	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	254	LYS	1	0.781	0.873	29.999	0.069	0.069	0.000	0.000	0.000	0.000
253	A	255	ALA	0	-0.050	-0.015	31.978	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	256	HIS	0	-0.085	-0.043	30.670	0.005	0.005	0.000	0.000	0.000	0.000
255	A	257	ILE	0	-0.002	0.015	25.553	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	258	PRO	0	0.022	0.020	25.461	0.000	0.000	0.000	0.000	0.000	0.000
257	A	259	THR	0	-0.005	-0.011	27.642	-0.009	-0.009	0.000	0.000	0.000	0.000
258	A	260	GLN	0	-0.051	-0.026	26.965	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	261	PHE	0	0.000	0.002	19.659	0.001	0.001	0.000	0.000	0.000	0.000
260	A	262	THR	0	-0.036	-0.003	21.919	0.013	0.013	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LEU)