FMO DATABASE

FMODB ID: 9G6M2

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	OptHSide
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	-5758072.003195
FMO2-HF: Nuclear repulsion	5616608.57681
FMO2-HF: Total energy	-141463.426385
FMO2-MP2: Total energy	-141875.634489

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.
-4.807	-0.358	1.03	-2.061	-3.42	-0.01

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 : 0.058 / q_NPA : 0.019

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	0.007	-0.003	2.243	-1.393	0.642	0.780	-0.821	-1.995	0.004
4	A	2	ASN	0	-0.013	-0.003	2.787	-4.587	-2.277	0.251	-1.215	-1.347	-0.014
5	A	3	THR	0	0.044	0.037	5.493	0.352	0.352	0.000	0.000	0.000	0.000
6	A	4	VAL	0	-0.057	-0.031	8.744	-0.032	-0.032	0.000	0.000	0.000	0.000
7	A	5	PHE	0	0.034	0.004	11.745	0.039	0.039	0.000	0.000	0.000	0.000
8	A	6	SER	0	0.047	0.009	15.119	-0.010	-0.010	0.000	0.000	0.000	0.000
9	A	7	ASN	0	-0.102	-0.042	14.794	0.021	0.021	0.000	0.000	0.000	0.000
10	A	8	ILE	0	0.048	0.035	19.057	0.012	0.012	0.000	0.000	0.000	0.000
11	A	9	ALA	0	0.017	-0.014	22.732	0.001	0.001	0.000	0.000	0.000	0.000
12	A	10	ASN	0	-0.032	-0.012	24.077	0.003	0.003	0.000	0.000	0.000	0.000
13	A	11	ALA	0	0.060	0.047	20.893	0.006	0.006	0.000	0.000	0.000	0.000
14	A	12	LYS	1	0.893	0.959	15.511	0.143	0.143	0.000	0.000	0.000	0.000
15	A	13	ILE	0	-0.010	0.000	13.696	0.013	0.013	0.000	0.000	0.000	0.000
16	A	14	THR	0	-0.009	0.011	11.303	0.005	0.005	0.000	0.000	0.000	0.000
17	A	15	GLU	-1	-0.825	-0.897	9.514	-0.386	-0.386	0.000	0.000	0.000	0.000
18	A	16	LYS	1	0.843	0.895	9.699	0.531	0.531	0.000	0.000	0.000	0.000
19	A	17	SER	0	0.040	0.023	13.166	-0.021	-0.021	0.000	0.000	0.000	0.000
20	A	18	LEU	0	0.029	0.002	15.617	-0.025	-0.025	0.000	0.000	0.000	0.000
21	A	19	ASN	0	0.041	0.014	16.708	-0.026	-0.026	0.000	0.000	0.000	0.000
22	A	20	ALA	0	-0.043	-0.016	17.333	0.003	0.003	0.000	0.000	0.000	0.000
23	A	21	VAL	0	0.009	0.005	12.252	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	22	TRP	0	0.038	0.014	15.255	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	23	MET	0	-0.019	0.003	17.544	0.013	0.013	0.000	0.000	0.000	0.000
26	A	24	ASP	-1	-0.991	-0.986	15.267	-0.314	-0.314	0.000	0.000	0.000	0.000
27	A	25	LEU	0	-0.032	-0.028	12.714	0.001	0.001	0.000	0.000	0.000	0.000
28	A	26	PHE	0	0.015	-0.004	16.817	0.021	0.021	0.000	0.000	0.000	0.000
29	A	27	LYS	1	0.834	0.910	20.452	0.171	0.171	0.000	0.000	0.000	0.000
30	A	28	SER	0	-0.068	-0.023	17.863	0.008	0.008	0.000	0.000	0.000	0.000
31	A	29	ALA	0	-0.044	-0.007	19.378	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	30	ASP	-1	-0.737	-0.861	20.806	-0.135	-0.135	0.000	0.000	0.000	0.000
33	A	31	GLU	-1	-0.855	-0.907	22.139	-0.095	-0.095	0.000	0.000	0.000	0.000
34	A	32	VAL	0	-0.027	-0.010	20.743	-0.023	-0.023	0.000	0.000	0.000	0.000
35	A	33	LEU	0	-0.029	0.002	20.551	0.017	0.017	0.000	0.000	0.000	0.000
36	A	34	MET	0	-0.008	-0.002	20.629	-0.017	-0.017	0.000	0.000	0.000	0.000
37	A	35	ALA	0	0.007	0.020	21.609	0.015	0.015	0.000	0.000	0.000	0.000
38	A	36	THR	0	0.021	0.010	22.051	-0.013	-0.013	0.000	0.000	0.000	0.000
39	A	37	GLY	0	0.032	0.024	24.444	0.008	0.008	0.000	0.000	0.000	0.000
40	A	38	TYR	0	-0.052	-0.060	26.657	0.004	0.004	0.000	0.000	0.000	0.000
41	A	39	VAL	0	0.033	0.023	27.553	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	40	SER	0	-0.001	-0.010	29.938	0.004	0.004	0.000	0.000	0.000	0.000
43	A	41	ASN	0	0.061	0.006	32.518	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	42	ASP	-1	-0.780	-0.877	33.245	-0.074	-0.074	0.000	0.000	0.000	0.000
45	A	43	ALA	0	-0.002	-0.002	28.731	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	44	VAL	0	0.020	0.007	30.428	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	45	VAL	0	0.019	0.001	32.161	0.000	0.000	0.000	0.000	0.000	0.000
48	A	46	GLU	-1	-0.765	-0.873	31.555	-0.080	-0.080	0.000	0.000	0.000	0.000
49	A	47	LEU	0	-0.007	0.007	26.994	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	48	HIS	0	-0.033	-0.016	30.265	0.001	0.001	0.000	0.000	0.000	0.000
51	A	49	LYS	1	0.916	0.972	33.431	0.060	0.060	0.000	0.000	0.000	0.000
52	A	50	ILE	0	-0.056	-0.023	27.663	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	51	LEU	0	-0.012	-0.003	27.892	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	52	GLU	-1	-0.855	-0.921	31.304	-0.059	-0.059	0.000	0.000	0.000	0.000
55	A	53	LEU	0	-0.084	-0.040	32.922	0.003	0.003	0.000	0.000	0.000	0.000
56	A	54	ASN	0	-0.087	-0.038	29.050	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	55	ASP	-1	-0.855	-0.923	30.904	-0.085	-0.085	0.000	0.000	0.000	0.000
58	A	56	HIS	0	-0.031	-0.023	23.991	0.011	0.011	0.000	0.000	0.000	0.000
59	A	57	ILE	0	-0.054	-0.011	23.995	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	58	GLN	0	-0.020	-0.021	26.631	0.015	0.015	0.000	0.000	0.000	0.000
61	A	59	LYS	1	0.837	0.904	26.702	0.093	0.093	0.000	0.000	0.000	0.000
62	A	60	ILE	0	-0.013	-0.023	25.579	-0.013	-0.013	0.000	0.000	0.000	0.000
63	A	61	ASP	-1	-0.837	-0.898	25.714	-0.075	-0.075	0.000	0.000	0.000	0.000
64	A	62	LEU	0	-0.001	-0.004	25.406	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	63	LEU	0	-0.017	-0.004	25.687	0.008	0.008	0.000	0.000	0.000	0.000
66	A	64	VAL	0	-0.017	-0.018	26.664	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	65	GLY	0	-0.035	-0.023	28.054	0.006	0.006	0.000	0.000	0.000	0.000
68	A	66	MET	0	-0.001	0.014	28.654	0.005	0.005	0.000	0.000	0.000	0.000
69	A	67	HIS	0	0.006	-0.016	31.183	0.000	0.000	0.000	0.000	0.000	0.000
70	A	68	TYR	0	-0.040	-0.024	34.088	0.002	0.002	0.000	0.000	0.000	0.000
71	A	69	LEU	0	0.009	0.007	34.727	0.002	0.002	0.000	0.000	0.000	0.000
72	A	70	GLU	-1	-0.864	-0.894	33.118	-0.045	-0.045	0.000	0.000	0.000	0.000
73	A	71	GLY	0	0.026	0.008	36.437	0.002	0.002	0.000	0.000	0.000	0.000
74	A	72	PHE	0	0.010	0.010	34.516	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	73	SER	0	0.072	0.054	37.988	0.002	0.002	0.000	0.000	0.000	0.000
76	A	74	HIS	0	0.083	0.019	39.678	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	75	LEU	0	0.020	0.026	39.797	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	76	GLN	0	-0.009	-0.016	33.745	0.001	0.001	0.000	0.000	0.000	0.000
79	A	77	TYR	0	0.022	-0.002	36.460	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	78	ASP	-1	-0.773	-0.891	38.420	-0.041	-0.041	0.000	0.000	0.000	0.000
81	A	79	SER	0	-0.064	-0.028	36.117	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	80	LEU	0	0.008	0.002	31.851	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	81	CME	0	0.021	0.036	35.549	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	82	LYS	1	0.864	0.924	38.543	0.044	0.044	0.000	0.000	0.000	0.000
85	A	83	LEU	0	0.039	0.018	30.921	0.000	0.000	0.000	0.000	0.000	0.000
86	A	84	ASN	0	-0.019	-0.025	35.048	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	85	ASP	-1	-0.827	-0.895	35.985	-0.044	-0.044	0.000	0.000	0.000	0.000
88	A	86	PHE	0	0.004	0.009	33.411	0.001	0.001	0.000	0.000	0.000	0.000
89	A	87	LEU	0	0.006	0.007	31.177	0.000	0.000	0.000	0.000	0.000	0.000
90	A	88	ARG	1	0.886	0.937	34.928	0.046	0.046	0.000	0.000	0.000	0.000
91	A	89	HIS	0	-0.074	-0.030	37.441	0.000	0.000	0.000	0.000	0.000	0.000
92	A	90	GLU	-1	-0.848	-0.919	35.668	-0.063	-0.063	0.000	0.000	0.000	0.000
93	A	91	LYS	1	0.868	0.932	34.917	0.057	0.057	0.000	0.000	0.000	0.000
94	A	92	ARG	1	0.783	0.888	30.167	0.080	0.080	0.000	0.000	0.000	0.000
95	A	93	GLY	0	-0.007	0.006	30.307	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	94	ALA	0	-0.026	-0.011	30.495	0.006	0.006	0.000	0.000	0.000	0.000
97	A	95	VAL	0	0.009	0.008	30.349	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	96	TYR	0	-0.028	-0.016	29.375	0.008	0.008	0.000	0.000	0.000	0.000
99	A	97	VAL	0	0.030	0.015	31.177	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	98	SER	0	-0.008	-0.034	30.347	0.000	0.000	0.000	0.000	0.000	0.000
101	A	99	PRO	0	-0.005	-0.002	32.460	0.001	0.001	0.000	0.000	0.000	0.000
102	A	100	PHE	0	0.002	-0.001	33.543	0.002	0.002	0.000	0.000	0.000	0.000
103	A	101	VAL	0	0.001	0.002	30.079	0.002	0.002	0.000	0.000	0.000	0.000
104	A	102	LYS	1	0.880	0.949	31.437	0.036	0.036	0.000	0.000	0.000	0.000
105	A	103	PHE	0	0.024	0.022	22.509	0.001	0.001	0.000	0.000	0.000	0.000
106	A	104	HIS	0	0.138	0.031	25.140	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	105	GLY	0	-0.020	0.006	21.691	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	106	LYS	1	0.767	0.871	19.500	0.099	0.099	0.000	0.000	0.000	0.000
109	A	107	MET	0	-0.063	-0.034	17.292	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	108	TYR	0	-0.007	-0.017	16.657	0.016	0.016	0.000	0.000	0.000	0.000
111	A	109	SER	0	0.002	-0.007	15.901	-0.044	-0.044	0.000	0.000	0.000	0.000
112	A	110	PHE	0	0.003	0.000	15.644	0.024	0.024	0.000	0.000	0.000	0.000
113	A	111	LYS	1	0.769	0.855	16.499	0.097	0.097	0.000	0.000	0.000	0.000
114	A	112	ASN	0	0.029	0.005	16.982	0.022	0.022	0.000	0.000	0.000	0.000
115	A	113	TYR	0	0.048	0.020	18.080	-0.014	-0.014	0.000	0.000	0.000	0.000
116	A	114	GLN	0	-0.004	-0.010	17.559	0.009	0.009	0.000	0.000	0.000	0.000
117	A	115	LYS	1	0.846	0.933	12.531	0.405	0.405	0.000	0.000	0.000	0.000
118	A	116	ILE	0	-0.010	-0.001	13.368	0.021	0.021	0.000	0.000	0.000	0.000
119	A	117	ASN	0	-0.036	-0.027	10.415	-0.025	-0.025	0.000	0.000	0.000	0.000
120	A	118	GLY	0	0.044	0.024	11.348	0.088	0.088	0.000	0.000	0.000	0.000
121	A	119	LEU	0	-0.030	-0.010	11.349	-0.110	-0.110	0.000	0.000	0.000	0.000
122	A	120	ILE	0	0.025	0.006	12.055	0.053	0.053	0.000	0.000	0.000	0.000
123	A	121	GLY	0	0.048	-0.004	13.451	-0.031	-0.031	0.000	0.000	0.000	0.000
124	A	122	SER	0	-0.002	-0.034	15.981	0.014	0.014	0.000	0.000	0.000	0.000
125	A	123	ALA	0	0.052	0.024	18.636	0.015	0.015	0.000	0.000	0.000	0.000
126	A	124	ASN	0	0.045	0.030	20.521	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	125	LEU	0	-0.006	0.004	23.337	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	126	THR	0	-0.015	-0.003	24.077	0.011	0.011	0.000	0.000	0.000	0.000
129	A	127	CYS	0	-0.016	-0.013	25.857	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	128	PHE	0	0.035	0.028	20.669	0.000	0.000	0.000	0.000	0.000	0.000
131	A	129	TRP	0	-0.024	-0.043	23.336	-0.012	-0.012	0.000	0.000	0.000	0.000
132	A	130	ASP	-1	-0.850	-0.912	25.560	-0.081	-0.081	0.000	0.000	0.000	0.000
133	A	131	SER	0	-0.012	-0.013	24.345	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	132	THR	0	-0.078	-0.034	24.889	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	133	GLU	-1	-0.809	-0.884	20.407	-0.182	-0.182	0.000	0.000	0.000	0.000
136	A	134	ARG	1	0.738	0.808	25.019	0.088	0.088	0.000	0.000	0.000	0.000
137	A	135	THR	0	-0.024	-0.021	24.043	0.008	0.008	0.000	0.000	0.000	0.000
138	A	136	TYR	0	-0.065	-0.051	17.715	-0.019	-0.019	0.000	0.000	0.000	0.000
139	A	137	GLU	-1	-0.789	-0.848	18.932	-0.124	-0.124	0.000	0.000	0.000	0.000
140	A	138	THR	0	-0.039	-0.031	14.829	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	139	MET	0	-0.060	0.017	13.479	0.035	0.035	0.000	0.000	0.000	0.000
142	A	140	LEU	0	0.013	0.005	6.742	-0.060	-0.060	0.000	0.000	0.000	0.000
143	A	141	HIS	0	-0.010	-0.005	8.235	0.099	0.099	0.000	0.000	0.000	0.000
144	A	142	LEU	0	-0.013	-0.004	6.822	-0.264	-0.264	0.000	0.000	0.000	0.000
145	A	143	ASN	0	0.013	0.001	4.712	0.280	0.384	-0.001	-0.025	-0.078	0.000
146	A	144	GLY	0	0.076	0.031	7.757	0.108	0.108	0.000	0.000	0.000	0.000
147	A	145	LYS	1	1.004	0.996	8.960	0.105	0.105	0.000	0.000	0.000	0.000
148	A	146	PRO	0	0.023	-0.006	7.189	0.009	0.009	0.000	0.000	0.000	0.000
149	A	147	ALA	0	0.027	0.033	10.188	0.000	0.000	0.000	0.000	0.000	0.000
150	A	148	GLN	0	-0.016	-0.007	11.749	0.040	0.040	0.000	0.000	0.000	0.000
151	A	149	ILE	0	-0.014	-0.006	12.635	0.014	0.014	0.000	0.000	0.000	0.000
152	A	150	LEU	0	0.054	0.032	12.901	0.001	0.001	0.000	0.000	0.000	0.000
153	A	151	GLN	0	0.039	0.023	15.048	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	152	ALA	0	-0.002	-0.004	17.521	0.009	0.009	0.000	0.000	0.000	0.000
155	A	153	ASP	-1	-0.867	-0.924	17.541	-0.022	-0.022	0.000	0.000	0.000	0.000
156	A	154	ILE	0	-0.040	-0.018	16.973	0.004	0.004	0.000	0.000	0.000	0.000
157	A	155	GLN	0	0.013	-0.001	20.676	0.011	0.011	0.000	0.000	0.000	0.000
158	A	156	SER	0	-0.023	-0.018	22.831	0.009	0.009	0.000	0.000	0.000	0.000
159	A	157	THR	0	-0.070	-0.043	22.307	0.007	0.007	0.000	0.000	0.000	0.000
160	A	158	ILE	0	0.001	0.000	24.296	0.004	0.004	0.000	0.000	0.000	0.000
161	A	159	HIS	0	-0.001	0.008	26.869	0.006	0.006	0.000	0.000	0.000	0.000
162	A	160	LYS	1	0.897	0.946	26.578	0.032	0.032	0.000	0.000	0.000	0.000
163	A	161	LEU	0	-0.035	-0.013	26.940	0.003	0.003	0.000	0.000	0.000	0.000
164	A	162	GLY	0	0.009	0.022	29.911	0.001	0.001	0.000	0.000	0.000	0.000
165	A	163	LYS	1	0.895	0.941	31.139	0.044	0.044	0.000	0.000	0.000	0.000
166	A	164	ASN	0	0.099	0.062	34.514	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	165	ILE	0	0.040	0.012	35.201	0.003	0.003	0.000	0.000	0.000	0.000
168	A	166	GLN	0	-0.041	-0.035	36.873	0.001	0.001	0.000	0.000	0.000	0.000
169	A	167	GLU	-1	-1.002	-1.006	38.220	-0.039	-0.039	0.000	0.000	0.000	0.000
170	A	168	VAL	0	-0.057	-0.012	37.816	0.002	0.002	0.000	0.000	0.000	0.000
171	A	169	GLU	-1	-0.890	-0.929	40.940	-0.029	-0.029	0.000	0.000	0.000	0.000
172	A	170	ARG	1	0.872	0.930	42.504	0.034	0.034	0.000	0.000	0.000	0.000
173	A	171	PRO	0	-0.023	-0.016	40.392	0.002	0.002	0.000	0.000	0.000	0.000
174	A	172	SER	0	0.012	0.008	43.426	0.000	0.000	0.000	0.000	0.000	0.000
175	A	173	LYS	1	0.919	0.956	45.292	0.025	0.025	0.000	0.000	0.000	0.000
176	A	174	PHE	0	-0.006	0.000	41.458	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	175	ILE	0	-0.026	-0.006	39.163	0.002	0.002	0.000	0.000	0.000	0.000
178	A	176	GLU	-1	-0.922	-0.964	42.039	-0.032	-0.032	0.000	0.000	0.000	0.000
179	A	177	HIS	0	-0.068	-0.052	38.653	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	178	ASN	0	0.047	0.024	38.421	0.000	0.000	0.000	0.000	0.000	0.000
181	A	179	SER	0	0.009	0.006	37.830	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	180	HIS	1	0.872	0.913	34.953	0.048	0.048	0.000	0.000	0.000	0.000
183	A	181	LEU	0	0.044	0.026	35.746	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	182	GLU	-1	-0.791	-0.894	35.417	-0.049	-0.049	0.000	0.000	0.000	0.000
185	A	183	ASN	0	-0.079	-0.033	31.466	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	184	CME	0	-0.057	0.000	31.434	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	185	LEU	0	0.012	0.000	29.256	0.002	0.002	0.000	0.000	0.000	0.000
188	A	186	GLY	0	-0.009	-0.014	33.386	0.002	0.002	0.000	0.000	0.000	0.000
189	A	187	VAL	0	-0.040	-0.010	36.405	0.003	0.003	0.000	0.000	0.000	0.000
190	A	188	GLN	0	-0.008	0.003	37.916	0.000	0.000	0.000	0.000	0.000	0.000
191	A	189	LYS	1	0.874	0.945	40.618	0.033	0.033	0.000	0.000	0.000	0.000
192	A	190	ILE	0	-0.042	-0.023	42.927	0.001	0.001	0.000	0.000	0.000	0.000
193	A	191	ALA	0	0.023	0.011	46.571	0.000	0.000	0.000	0.000	0.000	0.000
194	A	192	PRO	0	0.060	0.010	48.806	0.000	0.000	0.000	0.000	0.000	0.000
195	A	193	GLU	-1	-0.878	-0.942	51.749	-0.021	-0.021	0.000	0.000	0.000	0.000
196	A	194	GLN	0	0.012	-0.002	49.476	0.000	0.000	0.000	0.000	0.000	0.000
197	A	195	ILE	0	0.011	0.019	49.221	0.000	0.000	0.000	0.000	0.000	0.000
198	A	196	ARG	1	0.923	0.958	52.992	0.017	0.017	0.000	0.000	0.000	0.000
199	A	197	GLN	0	-0.012	-0.013	56.340	0.001	0.001	0.000	0.000	0.000	0.000
200	A	198	LEU	0	0.007	0.021	51.761	0.001	0.001	0.000	0.000	0.000	0.000
201	A	199	PHE	0	0.013	-0.010	51.904	0.000	0.000	0.000	0.000	0.000	0.000
202	A	200	ALA	0	-0.040	0.002	57.147	0.000	0.000	0.000	0.000	0.000	0.000
203	A	201	GLN	0	-0.027	-0.002	56.722	0.001	0.001	0.000	0.000	0.000	0.000
204	A	202	THR	0	0.002	-0.003	61.110	0.000	0.000	0.000	0.000	0.000	0.000
205	A	203	SER	0	-0.027	-0.029	58.633	0.000	0.000	0.000	0.000	0.000	0.000
206	A	204	GLU	-1	-0.894	-0.915	61.296	-0.015	-0.015	0.000	0.000	0.000	0.000
207	A	205	TYR	0	-0.033	-0.029	58.824	0.000	0.000	0.000	0.000	0.000	0.000
208	A	206	HIS	0	-0.047	-0.048	59.074	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	207	PHE	0	0.020	0.019	55.939	0.000	0.000	0.000	0.000	0.000	0.000
210	A	208	SER	0	0.012	0.005	57.030	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	209	ILE	0	0.002	-0.012	51.840	0.000	0.000	0.000	0.000	0.000	0.000
212	A	210	PRO	0	-0.025	-0.010	54.092	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	211	ALA	0	0.019	0.017	51.385	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	212	LYS	1	0.779	0.873	50.152	0.030	0.030	0.000	0.000	0.000	0.000
215	A	213	THR	0	0.046	0.005	50.552	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	214	GLU	-1	-0.821	-0.897	49.662	-0.030	-0.030	0.000	0.000	0.000	0.000
217	A	215	GLU	-1	-0.798	-0.886	48.766	-0.035	-0.035	0.000	0.000	0.000	0.000
218	A	216	LYS	1	0.875	0.925	43.751	0.042	0.042	0.000	0.000	0.000	0.000
219	A	217	SER	0	0.034	0.013	44.461	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	218	ASN	0	0.022	0.019	45.624	0.002	0.002	0.000	0.000	0.000	0.000
221	A	219	LEU	0	0.070	0.044	44.415	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	220	ASN	0	-0.012	-0.010	44.042	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	221	VAL	0	0.014	0.012	40.144	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	222	PHE	0	-0.015	0.016	36.600	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	223	PHE	0	-0.057	-0.033	39.375	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	224	GLY	0	0.001	0.008	41.455	0.002	0.002	0.000	0.000	0.000	0.000
227	A	225	GLU	-1	-0.918	-0.953	39.539	-0.050	-0.050	0.000	0.000	0.000	0.000
228	A	226	GLY	0	0.037	0.022	35.296	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	227	ARG	1	0.910	0.956	30.975	0.073	0.073	0.000	0.000	0.000	0.000
230	A	228	ARG	1	0.943	0.981	31.324	0.067	0.067	0.000	0.000	0.000	0.000
231	A	229	ASP	-1	-0.860	-0.920	25.028	-0.123	-0.123	0.000	0.000	0.000	0.000
232	A	230	LYS	1	0.986	0.975	22.536	0.120	0.120	0.000	0.000	0.000	0.000
233	A	231	ARG	1	0.927	0.965	20.647	0.143	0.143	0.000	0.000	0.000	0.000
234	A	232	GLY	0	0.017	0.014	26.442	0.001	0.001	0.000	0.000	0.000	0.000
235	A	233	PHE	0	0.054	0.030	26.070	0.002	0.002	0.000	0.000	0.000	0.000
236	A	234	VAL	0	-0.019	-0.020	28.191	0.003	0.003	0.000	0.000	0.000	0.000
237	A	235	LYS	1	0.898	0.958	28.027	0.094	0.094	0.000	0.000	0.000	0.000
238	A	236	PRO	0	0.020	0.019	30.980	0.005	0.005	0.000	0.000	0.000	0.000
239	A	237	ARG	1	0.744	0.829	33.079	0.049	0.049	0.000	0.000	0.000	0.000
240	A	238	PRO	0	-0.005	-0.013	32.536	0.000	0.000	0.000	0.000	0.000	0.000
241	A	239	TRP	0	-0.020	-0.016	34.753	0.003	0.003	0.000	0.000	0.000	0.000
242	A	240	TYR	0	-0.076	-0.078	35.460	0.002	0.002	0.000	0.000	0.000	0.000
243	A	241	GLU	-1	-0.822	-0.883	36.435	-0.058	-0.058	0.000	0.000	0.000	0.000
244	A	242	VAL	0	-0.031	-0.005	38.325	0.001	0.001	0.000	0.000	0.000	0.000
245	A	243	GLU	-1	-0.869	-0.931	41.526	-0.045	-0.045	0.000	0.000	0.000	0.000
246	A	244	LEU	0	0.002	0.004	43.775	0.001	0.001	0.000	0.000	0.000	0.000
247	A	245	ILE	0	-0.041	-0.023	46.235	0.000	0.000	0.000	0.000	0.000	0.000
248	A	246	VAL	0	-0.012	-0.003	48.957	0.001	0.001	0.000	0.000	0.000	0.000
249	A	247	SER	0	-0.039	-0.048	52.158	0.000	0.000	0.000	0.000	0.000	0.000
250	A	248	LYS	1	0.993	0.979	55.144	0.021	0.021	0.000	0.000	0.000	0.000
251	A	249	ASP	-1	-0.848	-0.889	57.068	-0.021	-0.021	0.000	0.000	0.000	0.000
252	A	250	ILE	0	-0.001	0.013	56.263	0.001	0.001	0.000	0.000	0.000	0.000
253	A	251	THR	0	-0.071	-0.036	52.719	0.001	0.001	0.000	0.000	0.000	0.000
254	A	252	SER	0	-0.089	-0.060	55.853	0.000	0.000	0.000	0.000	0.000	0.000
255	A	253	GLN	0	-0.047	-0.022	59.047	0.001	0.001	0.000	0.000	0.000	0.000
256	A	254	GLU	-1	-0.905	-0.959	59.555	-0.015	-0.015	0.000	0.000	0.000	0.000
257	A	255	GLY	0	0.050	0.017	59.058	0.000	0.000	0.000	0.000	0.000	0.000
258	A	256	TYR	0	-0.019	-0.003	51.112	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	257	PRO	0	0.008	0.023	51.088	0.000	0.000	0.000	0.000	0.000	0.000
260	A	258	VAL	0	0.013	0.011	51.124	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	259	LEU	0	-0.086	-0.047	48.115	0.000	0.000	0.000	0.000	0.000	0.000
262	A	260	LYS	1	0.859	0.928	48.096	0.024	0.024	0.000	0.000	0.000	0.000
263	A	261	SER	0	-0.086	-0.068	42.720	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	262	PHE	0	-0.017	-0.013	45.639	0.002	0.002	0.000	0.000	0.000	0.000
265	A	263	THR	0	0.008	-0.003	45.164	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	264	VAL	0	-0.028	-0.003	45.637	0.001	0.001	0.000	0.000	0.000	0.000
267	A	265	ILE	0	0.033	-0.003	46.102	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	266	THR	0	-0.006	-0.026	45.869	0.001	0.001	0.000	0.000	0.000	0.000
269	A	267	ASP	-1	-0.752	-0.857	48.753	-0.027	-0.027	0.000	0.000	0.000	0.000
270	A	268	ASP	-1	-0.790	-0.864	46.278	-0.032	-0.032	0.000	0.000	0.000	0.000
271	A	269	GLY	0	0.016	0.004	47.221	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	270	TRP	0	-0.073	-0.027	40.024	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	271	GLN	0	0.017	0.007	43.162	0.002	0.002	0.000	0.000	0.000	0.000
274	A	272	PHE	0	0.045	0.005	40.390	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	273	GLN	0	0.037	0.050	40.511	0.003	0.003	0.000	0.000	0.000	0.000
276	A	274	CYS	0	-0.034	-0.005	41.492	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	275	LYS	1	0.898	0.944	41.894	0.032	0.032	0.000	0.000	0.000	0.000
278	A	276	THR	0	-0.030	-0.012	44.464	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	277	SER	0	-0.044	-0.030	43.985	0.000	0.000	0.000	0.000	0.000	0.000
280	A	278	GLY	0	0.022	0.005	46.209	0.000	0.000	0.000	0.000	0.000	0.000
281	A	279	ASP	-1	-0.785	-0.892	46.831	-0.028	-0.028	0.000	0.000	0.000	0.000
282	A	280	TYR	0	0.009	-0.014	50.137	0.000	0.000	0.000	0.000	0.000	0.000
283	A	281	SER	0	0.038	0.025	49.518	0.000	0.000	0.000	0.000	0.000	0.000
284	A	282	LYS	1	0.870	0.944	47.606	0.031	0.031	0.000	0.000	0.000	0.000
285	A	283	ASN	0	-0.030	-0.004	44.223	0.000	0.000	0.000	0.000	0.000	0.000
286	A	284	PHE	0	0.059	0.030	45.925	0.000	0.000	0.000	0.000	0.000	0.000
287	A	285	ARG	1	0.952	0.967	37.416	0.044	0.044	0.000	0.000	0.000	0.000
288	A	286	SER	0	0.055	0.015	38.549	0.002	0.002	0.000	0.000	0.000	0.000
289	A	287	GLU	-1	-0.895	-0.935	38.660	-0.038	-0.038	0.000	0.000	0.000	0.000
290	A	288	ASN	0	-0.023	-0.018	34.907	0.000	0.000	0.000	0.000	0.000	0.000
291	A	289	ASP	-1	-0.705	-0.823	33.033	-0.073	-0.073	0.000	0.000	0.000	0.000
292	A	290	LEU	0	-0.038	-0.001	33.822	0.003	0.003	0.000	0.000	0.000	0.000
293	A	291	LYS	1	0.856	0.928	31.601	0.079	0.079	0.000	0.000	0.000	0.000
294	A	292	THR	0	0.031	0.023	36.406	0.000	0.000	0.000	0.000	0.000	0.000
295	A	293	LEU	0	0.034	0.017	38.523	0.002	0.002	0.000	0.000	0.000	0.000
296	A	294	GLY	0	0.054	0.017	40.308	0.002	0.002	0.000	0.000	0.000	0.000
297	A	295	LYS	1	0.854	0.916	34.538	0.061	0.061	0.000	0.000	0.000	0.000
298	A	296	TRP	0	-0.105	-0.055	39.971	0.001	0.001	0.000	0.000	0.000	0.000
299	A	297	ILE	0	-0.001	-0.002	43.089	0.001	0.001	0.000	0.000	0.000	0.000
300	A	298	LYS	1	0.876	0.934	40.789	0.050	0.050	0.000	0.000	0.000	0.000
301	A	299	GLY	0	0.035	0.028	42.203	0.000	0.000	0.000	0.000	0.000	0.000
302	A	300	ARG	1	0.799	0.893	42.808	0.032	0.032	0.000	0.000	0.000	0.000
303	A	301	LEU	0	0.012	0.007	46.399	0.001	0.001	0.000	0.000	0.000	0.000
304	A	302	GLU	-1	-0.766	-0.848	41.203	-0.047	-0.047	0.000	0.000	0.000	0.000
305	A	303	SER	0	-0.074	-0.058	44.481	0.000	0.000	0.000	0.000	0.000	0.000
306	A	304	HIS	0	-0.041	-0.020	46.216	0.001	0.001	0.000	0.000	0.000	0.000
307	A	305	GLY	0	-0.012	0.018	48.183	0.001	0.001	0.000	0.000	0.000	0.000
308	A	306	CYS	0	-0.056	-0.013	49.269	0.001	0.001	0.000	0.000	0.000	0.000
309	A	307	LEU	0	-0.046	-0.015	44.530	0.000	0.000	0.000	0.000	0.000	0.000
310	A	308	GLN	0	-0.039	-0.040	44.207	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	309	ASN	0	-0.041	-0.049	39.683	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	310	ASN	0	-0.027	-0.021	40.480	0.000	0.000	0.000	0.000	0.000	0.000
313	A	311	GLU	-1	-0.780	-0.868	41.882	-0.035	-0.035	0.000	0.000	0.000	0.000
314	A	312	LYS	1	0.803	0.888	45.102	0.036	0.036	0.000	0.000	0.000	0.000
315	A	313	ILE	0	0.008	0.002	46.041	0.001	0.001	0.000	0.000	0.000	0.000
316	A	314	THR	0	0.031	0.006	49.078	0.001	0.001	0.000	0.000	0.000	0.000
317	A	315	HIS	0	0.049	0.001	52.684	0.000	0.000	0.000	0.000	0.000	0.000
318	A	316	GLU	-1	-0.813	-0.901	55.241	-0.023	-0.023	0.000	0.000	0.000	0.000
319	A	317	THR	0	0.007	0.020	49.642	0.000	0.000	0.000	0.000	0.000	0.000
320	A	318	LEU	0	-0.004	0.006	51.717	0.000	0.000	0.000	0.000	0.000	0.000
321	A	319	ARG	1	0.870	0.933	54.538	0.023	0.023	0.000	0.000	0.000	0.000
322	A	320	GLU	-1	-0.904	-0.969	55.228	-0.022	-0.022	0.000	0.000	0.000	0.000
323	A	321	TYR	0	-0.025	-0.028	50.860	0.000	0.000	0.000	0.000	0.000	0.000
324	A	322	GLY	0	-0.042	-0.022	54.534	0.001	0.001	0.000	0.000	0.000	0.000
325	A	323	ASN	0	-0.040	-0.025	54.723	0.001	0.001	0.000	0.000	0.000	0.000
326	A	324	ASP	-1	-0.804	-0.886	54.957	-0.024	-0.024	0.000	0.000	0.000	0.000
327	A	325	HIS	1	0.783	0.876	55.060	0.023	0.023	0.000	0.000	0.000	0.000
328	A	326	PHE	0	0.006	0.001	49.213	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	327	GLU	-1	-0.837	-0.895	53.269	-0.021	-0.021	0.000	0.000	0.000	0.000
330	A	328	LEU	0	-0.011	-0.008	51.076	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	329	ARG	1	0.840	0.905	54.333	0.021	0.021	0.000	0.000	0.000	0.000
332	A	330	SER	0	0.044	0.037	55.094	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	331	THR	0	-0.013	-0.009	54.166	0.000	0.000	0.000	0.000	0.000	0.000
334	A	332	ASP	-1	-0.906	-0.948	56.848	-0.017	-0.017	0.000	0.000	0.000	0.000
335	A	333	ASN	0	0.006	0.007	51.797	0.000	0.000	0.000	0.000	0.000	0.000
336	A	334	PRO	0	0.052	0.015	54.591	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	335	ASP	-1	-0.841	-0.912	49.357	-0.023	-0.023	0.000	0.000	0.000	0.000
338	A	336	VAL	0	-0.064	-0.022	49.359	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	337	TRP	0	-0.007	0.001	50.226	0.001	0.001	0.000	0.000	0.000	0.000
340	A	338	LEU	0	-0.018	-0.004	50.629	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	339	LEU	0	-0.008	-0.008	47.429	0.000	0.000	0.000	0.000	0.000	0.000
342	A	340	SER	0	-0.026	-0.041	50.607	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	341	PHE	0	-0.027	-0.017	48.879	0.000	0.000	0.000	0.000	0.000	0.000
344	A	342	LYS	1	0.946	0.997	51.636	0.022	0.022	0.000	0.000	0.000	0.000
345	A	343	GLY	0	0.089	0.058	53.707	0.000	0.000	0.000	0.000	0.000	0.000
346	A	344	LYS	1	0.843	0.917	54.817	0.024	0.024	0.000	0.000	0.000	0.000
347	A	345	ASN	0	-0.055	-0.016	54.133	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)