FMO DATABASE

FMODB ID: 82L7Y

Calculation Name: 4XQ7-A-Xray372

Preferred Name:

Target Type:

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

ligand 3-letter code: CME

PDB ID: 4XQ7

Chain ID: A

ChEMBL ID:

UniProt ID: Q15646

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	344
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5791515.241885
FMO2-HF: Nuclear repulsion	5651058.394775
FMO2-HF: Total energy	-140456.84711
FMO2-MP2: Total energy	-140865.944271

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:5:GLN)

Summations of interaction energy for fragment #1(A:5:GLN)

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.
-31.316	-22.232	13.871	-8.56	-14.395	-0.03

Interaction energy analysis for fragmet #1(A:5:GLN)

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 : -0.007

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	7	LEU	0	0.001	0.007	3.247	-5.248	-1.404	0.034	-2.007	-1.871	0.003
4	A	8	TYR	0	0.030	0.001	5.316	-0.066	0.051	-0.001	-0.001	-0.115	0.000
5	A	9	SER	0	0.067	0.047	3.858	-0.476	0.043	0.005	-0.137	-0.387	-0.001
6	A	10	THR	0	-0.081	-0.041	1.924	-13.236	-13.474	6.747	-2.863	-3.646	-0.040
7	A	11	PRO	0	0.041	0.018	3.714	1.217	1.599	0.003	-0.180	-0.205	-0.001
8	A	12	ALA	0	0.108	0.074	6.439	-0.625	-0.625	0.000	0.000	0.000	0.000
9	A	13	SER	0	0.028	0.013	8.983	-0.033	-0.033	0.000	0.000	0.000	0.000
10	A	14	ARG	1	0.878	0.934	4.326	0.617	0.769	-0.001	-0.004	-0.146	0.000
11	A	15	LEU	0	0.038	0.021	4.846	-1.008	-0.966	-0.001	-0.001	-0.040	0.000
12	A	16	ASP	-1	-0.795	-0.892	6.702	-0.711	-0.711	0.000	0.000	0.000	0.000
13	A	17	SER	0	-0.031	-0.018	5.171	0.492	0.492	0.000	0.000	0.000	0.000
14	A	18	PHE	0	0.023	0.019	2.711	-1.136	0.300	1.558	-0.759	-2.235	0.005
15	A	19	VAL	0	0.034	0.012	4.320	0.920	0.961	-0.001	-0.017	-0.024	0.000
16	A	20	ALA	0	-0.032	-0.022	8.040	0.367	0.367	0.000	0.000	0.000	0.000
17	A	21	GLN	0	0.004	-0.009	5.872	1.366	1.366	0.000	0.000	0.000	0.000
18	A	22	TRP	0	0.000	0.011	2.353	-11.052	-8.263	5.528	-2.591	-5.726	0.004
19	A	23	LEU	0	-0.019	0.005	6.939	-0.354	-0.354	0.000	0.000	0.000	0.000
20	A	24	GLN	0	-0.042	-0.006	10.009	-0.069	-0.069	0.000	0.000	0.000	0.000
21	A	25	PRO	0	-0.012	0.012	12.431	0.172	0.172	0.000	0.000	0.000	0.000
22	A	26	HIS	0	0.037	0.013	14.848	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	27	ARG	1	0.871	0.921	16.384	-0.503	-0.503	0.000	0.000	0.000	0.000
24	A	28	GLU	-1	-0.778	-0.899	19.758	0.333	0.333	0.000	0.000	0.000	0.000
25	A	29	TRP	0	-0.048	-0.017	18.301	-0.057	-0.057	0.000	0.000	0.000	0.000
26	A	30	LYS	1	0.936	0.967	19.914	0.090	0.090	0.000	0.000	0.000	0.000
27	A	31	GLU	-1	-0.930	-0.969	21.425	-0.013	-0.013	0.000	0.000	0.000	0.000
28	A	32	GLU	-1	-0.803	-0.876	23.280	0.072	0.072	0.000	0.000	0.000	0.000
29	A	33	VAL	0	0.014	0.006	21.853	-0.022	-0.022	0.000	0.000	0.000	0.000
30	A	34	LEU	0	-0.065	-0.054	24.872	-0.025	-0.025	0.000	0.000	0.000	0.000
31	A	35	ASP	-1	-0.753	-0.842	27.192	0.012	0.012	0.000	0.000	0.000	0.000
32	A	36	ALA	0	0.039	0.028	28.196	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	37	VAL	0	-0.027	-0.028	27.342	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	38	ARG	1	0.789	0.882	30.335	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	39	THR	0	0.044	0.049	32.989	0.002	0.002	0.000	0.000	0.000	0.000
36	A	40	VAL	0	0.031	0.024	32.248	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	41	GLU	-1	-0.857	-0.922	32.129	-0.117	-0.117	0.000	0.000	0.000	0.000
38	A	42	GLU	-1	-0.836	-0.927	35.856	-0.029	-0.029	0.000	0.000	0.000	0.000
39	A	43	PHE	0	0.033	0.012	38.246	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	44	LEU	0	-0.026	-0.019	36.231	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	45	ARG	1	0.833	0.917	39.427	0.081	0.081	0.000	0.000	0.000	0.000
42	A	46	GLN	0	-0.013	-0.005	41.959	0.005	0.005	0.000	0.000	0.000	0.000
43	A	47	GLU	-1	-0.846	-0.909	43.717	-0.049	-0.049	0.000	0.000	0.000	0.000
44	A	48	HIS	0	-0.085	-0.045	45.452	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	49	PHE	0	0.034	0.025	41.768	0.000	0.000	0.000	0.000	0.000	0.000
46	A	50	GLN	0	0.020	-0.007	47.787	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	51	GLY	0	0.032	0.012	50.002	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	52	LYS	1	0.868	0.908	47.965	0.097	0.097	0.000	0.000	0.000	0.000
49	A	53	ARG	1	0.815	0.907	48.369	0.093	0.093	0.000	0.000	0.000	0.000
50	A	54	GLY	0	0.064	0.031	50.231	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	55	LEU	0	-0.006	-0.012	53.279	0.000	0.000	0.000	0.000	0.000	0.000
52	A	56	ASP	-1	-0.864	-0.911	52.940	-0.087	-0.087	0.000	0.000	0.000	0.000
53	A	57	GLN	0	-0.002	-0.002	52.292	0.001	0.001	0.000	0.000	0.000	0.000
54	A	58	ASP	-1	-0.830	-0.897	52.278	-0.059	-0.059	0.000	0.000	0.000	0.000
55	A	59	VAL	0	-0.084	-0.041	46.506	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	60	ARG	1	0.882	0.934	46.090	0.065	0.065	0.000	0.000	0.000	0.000
57	A	61	VAL	0	0.039	0.027	39.884	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	62	LEU	0	-0.028	-0.017	43.310	0.006	0.006	0.000	0.000	0.000	0.000
59	A	63	LYS	1	0.794	0.887	37.198	0.141	0.141	0.000	0.000	0.000	0.000
60	A	64	VAL	0	0.046	0.032	34.590	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	65	VAL	0	-0.085	-0.035	33.532	0.006	0.006	0.000	0.000	0.000	0.000
62	A	66	LYS	1	0.870	0.928	27.942	0.115	0.115	0.000	0.000	0.000	0.000
63	A	67	VAL	0	-0.033	-0.033	28.740	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	68	GLY	0	0.100	0.062	25.192	0.000	0.000	0.000	0.000	0.000	0.000
65	A	69	SER	0	0.013	0.009	20.293	0.031	0.031	0.000	0.000	0.000	0.000
66	A	70	PHE	0	0.042	-0.013	21.183	0.017	0.017	0.000	0.000	0.000	0.000
67	A	71	GLY	0	-0.026	0.013	24.112	0.036	0.036	0.000	0.000	0.000	0.000
68	A	72	ASN	0	-0.018	-0.019	22.570	0.013	0.013	0.000	0.000	0.000	0.000
69	A	73	GLY	0	-0.017	-0.001	21.722	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	74	THR	0	-0.016	-0.017	18.130	-0.038	-0.038	0.000	0.000	0.000	0.000
71	A	75	VAL	0	-0.027	0.005	17.725	-0.081	-0.081	0.000	0.000	0.000	0.000
72	A	76	LEU	0	0.050	0.026	12.375	0.004	0.004	0.000	0.000	0.000	0.000
73	A	77	ARG	1	0.830	0.895	8.252	-0.458	-0.458	0.000	0.000	0.000	0.000
74	A	78	SER	0	0.029	0.008	12.207	0.064	0.064	0.000	0.000	0.000	0.000
75	A	79	THR	0	-0.032	0.003	13.925	0.001	0.001	0.000	0.000	0.000	0.000
76	A	80	ARG	1	0.933	0.947	14.557	0.336	0.336	0.000	0.000	0.000	0.000
77	A	81	GLU	-1	-0.789	-0.855	20.044	-0.324	-0.324	0.000	0.000	0.000	0.000
78	A	82	VAL	0	-0.024	-0.012	23.101	-0.023	-0.023	0.000	0.000	0.000	0.000
79	A	83	GLU	-1	-0.869	-0.934	25.012	-0.374	-0.374	0.000	0.000	0.000	0.000
80	A	84	LEU	0	-0.019	-0.016	28.315	0.009	0.009	0.000	0.000	0.000	0.000
81	A	85	VAL	0	-0.003	-0.003	31.837	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	86	ALA	0	-0.001	0.002	34.871	0.013	0.013	0.000	0.000	0.000	0.000
83	A	87	PHE	0	-0.006	-0.010	37.384	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	88	LEU	0	0.040	-0.004	41.289	0.010	0.010	0.000	0.000	0.000	0.000
85	A	89	SER	0	0.003	0.010	44.400	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	90	CYS	0	-0.031	-0.002	47.679	0.001	0.001	0.000	0.000	0.000	0.000
87	A	91	PHE	0	-0.038	-0.012	42.853	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	92	HIS	1	0.879	0.931	48.093	0.097	0.097	0.000	0.000	0.000	0.000
89	A	93	SER	0	0.022	-0.004	48.812	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	94	PHE	0	0.071	0.014	42.436	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	95	GLN	0	0.055	0.021	45.803	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	96	GLU	-1	-0.821	-0.887	48.270	-0.108	-0.108	0.000	0.000	0.000	0.000
93	A	97	ALA	0	-0.007	-0.011	43.325	0.001	0.001	0.000	0.000	0.000	0.000
94	A	98	ALA	0	0.005	0.003	43.711	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	99	LYS	1	0.856	0.929	44.771	0.106	0.106	0.000	0.000	0.000	0.000
96	A	100	HIS	0	-0.015	-0.019	47.002	0.005	0.005	0.000	0.000	0.000	0.000
97	A	101	HIS	0	0.014	0.013	37.850	0.011	0.011	0.000	0.000	0.000	0.000
98	A	102	LYS	1	0.894	0.915	39.686	0.184	0.184	0.000	0.000	0.000	0.000
99	A	103	ASP	-1	-0.862	-0.918	42.788	-0.109	-0.109	0.000	0.000	0.000	0.000
100	A	104	VAL	0	0.004	-0.005	41.833	0.006	0.006	0.000	0.000	0.000	0.000
101	A	105	LEU	0	0.000	0.014	37.418	0.005	0.005	0.000	0.000	0.000	0.000
102	A	106	ARG	1	0.935	0.963	40.737	0.129	0.129	0.000	0.000	0.000	0.000
103	A	107	LEU	0	-0.073	-0.013	42.844	0.007	0.007	0.000	0.000	0.000	0.000
104	A	108	ILE	0	0.025	0.010	38.841	0.007	0.007	0.000	0.000	0.000	0.000
105	A	109	TRP	0	0.029	0.009	38.661	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	110	LYS	1	0.833	0.921	40.319	0.079	0.079	0.000	0.000	0.000	0.000
107	A	111	THR	0	-0.029	-0.036	43.352	0.007	0.007	0.000	0.000	0.000	0.000
108	A	112	MET	0	0.003	0.013	35.047	0.003	0.003	0.000	0.000	0.000	0.000
109	A	113	TRP	0	0.024	0.005	38.083	0.003	0.003	0.000	0.000	0.000	0.000
110	A	114	GLN	0	-0.044	-0.011	41.223	0.009	0.009	0.000	0.000	0.000	0.000
111	A	115	SER	0	-0.028	0.008	40.188	0.005	0.005	0.000	0.000	0.000	0.000
112	A	116	GLN	0	-0.002	-0.020	40.545	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	117	ASP	-1	-0.884	-0.946	38.885	-0.020	-0.020	0.000	0.000	0.000	0.000
114	A	118	LEU	0	-0.039	-0.026	35.128	0.000	0.000	0.000	0.000	0.000	0.000
115	A	119	LEU	0	-0.037	-0.021	35.679	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	120	ASP	-1	-0.859	-0.913	36.647	0.007	0.007	0.000	0.000	0.000	0.000
117	A	121	LEU	0	-0.106	-0.038	31.455	0.009	0.009	0.000	0.000	0.000	0.000
118	A	122	GLY	0	0.040	0.020	31.767	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	123	LEU	0	-0.083	-0.030	31.982	-0.013	-0.013	0.000	0.000	0.000	0.000
120	A	124	GLU	-1	-0.894	-0.948	29.685	-0.056	-0.056	0.000	0.000	0.000	0.000
121	A	125	ASP	-1	-0.892	-0.941	29.420	-0.147	-0.147	0.000	0.000	0.000	0.000
122	A	126	LEU	0	-0.011	-0.011	32.140	-0.018	-0.018	0.000	0.000	0.000	0.000
123	A	127	ARG	1	0.783	0.883	27.407	0.215	0.215	0.000	0.000	0.000	0.000
124	A	128	MET	0	-0.054	-0.021	34.353	0.000	0.000	0.000	0.000	0.000	0.000
125	A	129	GLU	-1	-0.729	-0.841	29.165	-0.282	-0.282	0.000	0.000	0.000	0.000
126	A	130	GLN	0	-0.045	-0.046	33.342	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	131	ARG	1	0.709	0.797	26.274	0.315	0.315	0.000	0.000	0.000	0.000
128	A	132	VAL	0	-0.049	0.023	31.865	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	133	PRO	0	0.084	0.039	33.518	-0.010	-0.010	0.000	0.000	0.000	0.000
130	A	134	ASP	-1	-0.823	-0.921	34.509	-0.209	-0.209	0.000	0.000	0.000	0.000
131	A	135	ALA	0	0.038	0.027	32.256	0.005	0.005	0.000	0.000	0.000	0.000
132	A	136	LEU	0	-0.054	-0.014	34.324	0.002	0.002	0.000	0.000	0.000	0.000
133	A	137	VAL	0	-0.018	-0.013	28.688	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	138	PHE	0	0.029	0.012	30.337	0.011	0.011	0.000	0.000	0.000	0.000
135	A	139	THR	0	0.016	0.009	26.275	-0.025	-0.025	0.000	0.000	0.000	0.000
136	A	140	ILE	0	-0.015	-0.001	28.212	0.010	0.010	0.000	0.000	0.000	0.000
137	A	141	GLN	0	-0.021	-0.020	27.316	0.002	0.002	0.000	0.000	0.000	0.000
138	A	142	THR	0	-0.058	-0.045	24.406	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	143	ARG	1	0.875	0.902	27.529	0.001	0.001	0.000	0.000	0.000	0.000
140	A	144	GLY	0	-0.026	0.002	27.180	0.009	0.009	0.000	0.000	0.000	0.000
141	A	145	THR	0	-0.084	-0.086	22.136	0.010	0.010	0.000	0.000	0.000	0.000
142	A	146	ALA	0	0.012	0.025	25.307	0.001	0.001	0.000	0.000	0.000	0.000
143	A	147	GLU	-1	-0.873	-0.899	19.984	0.033	0.033	0.000	0.000	0.000	0.000
144	A	148	PRO	0	0.012	0.009	22.497	-0.012	-0.012	0.000	0.000	0.000	0.000
145	A	149	ILE	0	-0.070	-0.031	21.917	-0.030	-0.030	0.000	0.000	0.000	0.000
146	A	150	THR	0	0.015	0.006	23.841	0.017	0.017	0.000	0.000	0.000	0.000
147	A	151	VAL	0	-0.012	-0.010	25.858	-0.016	-0.016	0.000	0.000	0.000	0.000
148	A	152	THR	0	0.006	0.002	27.814	0.005	0.005	0.000	0.000	0.000	0.000
149	A	153	ILE	0	0.000	0.001	30.557	0.005	0.005	0.000	0.000	0.000	0.000
150	A	154	VAL	0	0.028	0.015	33.133	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	155	PRO	0	-0.038	-0.002	35.743	0.006	0.006	0.000	0.000	0.000	0.000
152	A	156	ALA	0	0.034	0.005	38.421	-0.010	-0.010	0.000	0.000	0.000	0.000
153	A	157	TYR	0	0.037	0.022	40.491	0.012	0.012	0.000	0.000	0.000	0.000
154	A	158	ARG	1	0.923	0.960	42.162	0.110	0.110	0.000	0.000	0.000	0.000
155	A	159	ALA	0	0.011	0.013	42.643	0.007	0.007	0.000	0.000	0.000	0.000
156	A	160	LEU	0	0.023	0.030	38.944	0.004	0.004	0.000	0.000	0.000	0.000
157	A	161	GLY	0	0.019	0.007	43.074	0.004	0.004	0.000	0.000	0.000	0.000
158	A	162	PRO	0	-0.055	-0.047	42.153	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	163	SER	0	0.023	0.018	40.849	0.003	0.003	0.000	0.000	0.000	0.000
160	A	164	LEU	0	0.047	0.027	38.154	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	165	PRO	0	0.012	-0.009	33.681	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	166	ASN	0	-0.031	-0.012	31.592	-0.016	-0.016	0.000	0.000	0.000	0.000
163	A	167	SER	0	-0.008	0.018	35.579	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	168	GLN	0	-0.010	-0.028	38.807	0.000	0.000	0.000	0.000	0.000	0.000
165	A	169	PRO	0	-0.042	-0.010	39.482	0.010	0.010	0.000	0.000	0.000	0.000
166	A	170	PRO	0	0.052	0.037	42.656	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	171	PRO	0	0.032	0.009	45.638	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	172	GLU	-1	-0.846	-0.939	46.669	-0.127	-0.127	0.000	0.000	0.000	0.000
169	A	173	VAL	0	-0.015	-0.002	43.556	0.000	0.000	0.000	0.000	0.000	0.000
170	A	174	TYR	0	0.008	-0.026	38.236	0.000	0.000	0.000	0.000	0.000	0.000
171	A	175	VAL	0	-0.011	0.007	44.670	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	176	SER	0	-0.077	-0.045	47.372	0.001	0.001	0.000	0.000	0.000	0.000
173	A	177	LEU	0	-0.008	-0.004	40.848	0.003	0.003	0.000	0.000	0.000	0.000
174	A	178	ILE	0	0.004	-0.007	44.375	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	179	LYS	1	0.912	0.964	46.460	0.122	0.122	0.000	0.000	0.000	0.000
176	A	180	ALA	0	-0.051	-0.018	46.990	0.004	0.004	0.000	0.000	0.000	0.000
177	A	181	CYS	0	-0.023	0.009	45.911	0.002	0.002	0.000	0.000	0.000	0.000
178	A	182	GLY	0	-0.040	-0.034	43.513	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	183	GLY	0	0.013	0.000	41.254	0.006	0.006	0.000	0.000	0.000	0.000
180	A	184	PRO	0	0.013	0.011	36.853	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	185	GLY	0	0.025	-0.039	33.994	0.011	0.011	0.000	0.000	0.000	0.000
182	A	186	ASN	0	0.024	0.009	28.833	0.000	0.000	0.000	0.000	0.000	0.000
183	A	187	PHE	0	0.072	0.068	32.072	-0.011	-0.011	0.000	0.000	0.000	0.000
184	A	188	CME	0	-0.090	-0.007	34.432	0.021	0.021	0.000	0.000	0.000	0.000
185	A	189	PRO	0	0.061	0.029	35.479	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	190	SER	0	-0.047	-0.049	36.502	0.005	0.005	0.000	0.000	0.000	0.000
187	A	191	PHE	0	0.022	-0.002	36.497	0.012	0.012	0.000	0.000	0.000	0.000
188	A	192	SER	0	0.041	0.021	32.893	-0.008	-0.008	0.000	0.000	0.000	0.000
189	A	193	GLU	-1	-0.797	-0.895	32.129	-0.169	-0.169	0.000	0.000	0.000	0.000
190	A	194	LEU	0	-0.040	-0.012	32.656	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	195	GLN	0	-0.006	-0.003	29.915	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	196	ARG	1	0.781	0.888	28.120	0.181	0.181	0.000	0.000	0.000	0.000
193	A	197	ASN	0	-0.009	-0.020	27.796	-0.012	-0.012	0.000	0.000	0.000	0.000
194	A	198	PHE	0	0.059	0.037	27.415	0.004	0.004	0.000	0.000	0.000	0.000
195	A	199	VAL	0	0.018	0.022	22.809	-0.015	-0.015	0.000	0.000	0.000	0.000
196	A	200	LYS	1	0.897	0.954	24.163	0.183	0.183	0.000	0.000	0.000	0.000
197	A	201	HIS	0	-0.063	-0.025	25.114	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	202	ARG	1	0.816	0.908	23.328	0.357	0.357	0.000	0.000	0.000	0.000
199	A	203	PRO	0	0.112	0.060	21.803	0.015	0.015	0.000	0.000	0.000	0.000
200	A	204	THR	0	0.022	-0.002	17.473	-0.050	-0.050	0.000	0.000	0.000	0.000
201	A	205	LYS	1	0.880	0.948	13.334	0.648	0.648	0.000	0.000	0.000	0.000
202	A	206	LEU	0	0.077	0.044	16.396	-0.122	-0.122	0.000	0.000	0.000	0.000
203	A	207	LYS	1	0.760	0.885	17.837	0.281	0.281	0.000	0.000	0.000	0.000
204	A	208	SER	0	-0.041	-0.022	12.547	-0.036	-0.036	0.000	0.000	0.000	0.000
205	A	209	LEU	0	0.071	0.047	13.106	-0.221	-0.221	0.000	0.000	0.000	0.000
206	A	210	LEU	0	0.009	0.004	14.651	-0.110	-0.110	0.000	0.000	0.000	0.000
207	A	211	ARG	1	0.828	0.911	12.791	0.450	0.450	0.000	0.000	0.000	0.000
208	A	212	LEU	0	0.013	0.018	8.188	-0.144	-0.144	0.000	0.000	0.000	0.000
209	A	213	VAL	0	0.046	0.025	11.542	-0.222	-0.222	0.000	0.000	0.000	0.000
210	A	214	LYS	1	0.811	0.876	14.388	0.694	0.694	0.000	0.000	0.000	0.000
211	A	215	HIS	0	-0.015	-0.011	7.290	0.572	0.572	0.000	0.000	0.000	0.000
212	A	216	TRP	0	0.055	0.012	11.230	0.017	0.017	0.000	0.000	0.000	0.000
213	A	217	TYR	0	0.018	-0.020	12.164	0.068	0.068	0.000	0.000	0.000	0.000
214	A	218	GLN	0	-0.055	-0.046	14.583	0.209	0.209	0.000	0.000	0.000	0.000
215	A	219	GLN	0	-0.008	-0.001	10.241	0.172	0.172	0.000	0.000	0.000	0.000
216	A	220	TYR	0	-0.056	-0.052	7.521	-0.085	-0.085	0.000	0.000	0.000	0.000
217	A	221	VAL	0	-0.034	-0.006	13.832	0.167	0.167	0.000	0.000	0.000	0.000
218	A	222	LYS	1	0.908	0.953	17.470	0.732	0.732	0.000	0.000	0.000	0.000
219	A	223	ALA	0	-0.004	-0.004	14.995	0.110	0.110	0.000	0.000	0.000	0.000
220	A	224	ARG	1	0.959	0.993	15.260	1.115	1.115	0.000	0.000	0.000	0.000
221	A	225	SER	0	-0.062	-0.036	17.916	0.082	0.082	0.000	0.000	0.000	0.000
222	A	226	PRO	0	0.033	0.021	20.148	0.040	0.040	0.000	0.000	0.000	0.000
223	A	227	ARG	1	0.960	0.963	22.382	0.461	0.461	0.000	0.000	0.000	0.000
224	A	228	ALA	0	-0.025	0.009	24.983	0.037	0.037	0.000	0.000	0.000	0.000
225	A	229	ASN	0	0.017	0.016	26.456	-0.018	-0.018	0.000	0.000	0.000	0.000
226	A	230	LEU	0	-0.014	-0.012	21.431	0.005	0.005	0.000	0.000	0.000	0.000
227	A	231	PRO	0	0.045	0.042	23.789	0.031	0.031	0.000	0.000	0.000	0.000
228	A	232	PRO	0	0.023	0.034	23.930	-0.057	-0.057	0.000	0.000	0.000	0.000
229	A	233	LEU	0	0.057	0.009	18.871	-0.026	-0.026	0.000	0.000	0.000	0.000
230	A	234	TYR	0	-0.045	-0.041	22.425	-0.030	-0.030	0.000	0.000	0.000	0.000
231	A	235	ALA	0	0.034	0.013	25.046	0.007	0.007	0.000	0.000	0.000	0.000
232	A	236	LEU	0	0.028	0.018	19.348	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	237	GLU	-1	-0.824	-0.896	21.038	-0.576	-0.576	0.000	0.000	0.000	0.000
234	A	238	LEU	0	-0.013	-0.006	22.067	0.009	0.009	0.000	0.000	0.000	0.000
235	A	239	LEU	0	0.008	0.013	22.040	0.020	0.020	0.000	0.000	0.000	0.000
236	A	240	THR	0	-0.017	-0.023	18.042	-0.039	-0.039	0.000	0.000	0.000	0.000
237	A	241	ILE	0	-0.036	-0.021	20.865	0.008	0.008	0.000	0.000	0.000	0.000
238	A	242	TYR	0	0.020	0.014	23.479	0.021	0.021	0.000	0.000	0.000	0.000
239	A	243	ALA	0	0.028	0.009	21.229	0.021	0.021	0.000	0.000	0.000	0.000
240	A	244	TRP	0	-0.014	-0.007	20.937	0.018	0.018	0.000	0.000	0.000	0.000
241	A	245	GLU	-1	-0.802	-0.869	22.723	-0.338	-0.338	0.000	0.000	0.000	0.000
242	A	246	MET	0	-0.022	-0.029	26.426	0.035	0.035	0.000	0.000	0.000	0.000
243	A	247	GLY	0	-0.024	0.010	23.989	0.016	0.016	0.000	0.000	0.000	0.000
244	A	248	THR	0	-0.077	-0.056	21.618	0.004	0.004	0.000	0.000	0.000	0.000
245	A	249	GLU	-1	-0.941	-0.965	24.998	-0.246	-0.246	0.000	0.000	0.000	0.000
246	A	250	GLU	-1	-0.955	-0.993	25.789	-0.285	-0.285	0.000	0.000	0.000	0.000
247	A	251	ASP	-1	-0.756	-0.863	23.678	-0.269	-0.269	0.000	0.000	0.000	0.000
248	A	252	GLU	-1	-1.024	-1.026	22.464	-0.249	-0.249	0.000	0.000	0.000	0.000
249	A	253	ASN	0	-0.163	-0.075	20.134	-0.010	-0.010	0.000	0.000	0.000	0.000
250	A	254	PHE	0	0.022	0.015	16.187	-0.033	-0.033	0.000	0.000	0.000	0.000
251	A	255	MET	0	0.013	0.002	15.707	-0.007	-0.007	0.000	0.000	0.000	0.000
252	A	256	LEU	0	-0.012	-0.017	9.904	-0.037	-0.037	0.000	0.000	0.000	0.000
253	A	257	ASP	-1	-0.835	-0.932	11.013	-1.340	-1.340	0.000	0.000	0.000	0.000
254	A	258	GLU	-1	-0.805	-0.894	12.504	-0.713	-0.713	0.000	0.000	0.000	0.000
255	A	259	GLY	0	0.022	0.024	15.917	0.040	0.040	0.000	0.000	0.000	0.000
256	A	260	PHE	0	-0.045	-0.053	10.884	-0.028	-0.028	0.000	0.000	0.000	0.000
257	A	261	THR	0	0.035	0.007	14.265	-0.046	-0.046	0.000	0.000	0.000	0.000
258	A	262	THR	0	0.034	0.011	15.830	0.105	0.105	0.000	0.000	0.000	0.000
259	A	263	VAL	0	-0.042	-0.016	17.017	0.067	0.067	0.000	0.000	0.000	0.000
260	A	264	MET	0	-0.041	-0.011	14.818	0.022	0.022	0.000	0.000	0.000	0.000
261	A	265	ASP	-1	-0.799	-0.892	18.040	-0.775	-0.775	0.000	0.000	0.000	0.000
262	A	266	LEU	0	-0.036	-0.021	21.075	0.068	0.068	0.000	0.000	0.000	0.000
263	A	267	LEU	0	-0.060	-0.035	18.615	0.047	0.047	0.000	0.000	0.000	0.000
264	A	268	LEU	0	-0.050	-0.027	21.129	0.033	0.033	0.000	0.000	0.000	0.000
265	A	269	GLU	-1	-0.915	-0.939	23.898	-0.449	-0.449	0.000	0.000	0.000	0.000
266	A	270	TYR	0	-0.085	-0.079	26.106	0.030	0.030	0.000	0.000	0.000	0.000
267	A	271	GLU	-1	-0.855	-0.913	27.762	-0.392	-0.392	0.000	0.000	0.000	0.000
268	A	272	VAL	0	-0.007	-0.007	30.524	0.036	0.036	0.000	0.000	0.000	0.000
269	A	273	ILE	0	-0.018	0.008	25.791	0.019	0.019	0.000	0.000	0.000	0.000
270	A	274	CYS	0	-0.027	-0.030	30.452	0.025	0.025	0.000	0.000	0.000	0.000
271	A	275	ILE	0	-0.026	0.018	27.527	0.011	0.011	0.000	0.000	0.000	0.000
272	A	276	TYR	0	0.000	-0.014	31.858	0.013	0.013	0.000	0.000	0.000	0.000
273	A	277	TRP	0	0.000	-0.021	27.675	0.007	0.007	0.000	0.000	0.000	0.000
274	A	278	THR	0	-0.004	-0.010	34.374	0.007	0.007	0.000	0.000	0.000	0.000
275	A	279	LYS	1	0.956	0.984	32.514	0.249	0.249	0.000	0.000	0.000	0.000
276	A	280	TYR	0	-0.014	-0.037	32.438	0.009	0.009	0.000	0.000	0.000	0.000
277	A	281	TYR	0	0.015	-0.004	36.013	0.017	0.017	0.000	0.000	0.000	0.000
278	A	282	THR	0	0.023	0.011	39.745	-0.008	-0.008	0.000	0.000	0.000	0.000
279	A	283	LEU	0	-0.001	-0.009	41.582	0.001	0.001	0.000	0.000	0.000	0.000
280	A	284	HIS	0	0.027	0.029	44.641	0.002	0.002	0.000	0.000	0.000	0.000
281	A	285	ASN	0	0.011	-0.001	47.067	0.005	0.005	0.000	0.000	0.000	0.000
282	A	286	ALA	0	0.100	0.045	47.910	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	287	ILE	0	0.014	0.007	48.239	-0.005	-0.005	0.000	0.000	0.000	0.000
284	A	288	ILE	0	-0.003	0.003	43.132	-0.006	-0.006	0.000	0.000	0.000	0.000
285	A	289	GLU	-1	-0.828	-0.895	44.450	-0.177	-0.177	0.000	0.000	0.000	0.000
286	A	290	ASP	-1	-0.857	-0.913	45.253	-0.174	-0.174	0.000	0.000	0.000	0.000
287	A	291	CYS	0	-0.025	-0.016	42.154	-0.007	-0.007	0.000	0.000	0.000	0.000
288	A	292	VAL	0	0.024	0.012	39.538	-0.010	-0.010	0.000	0.000	0.000	0.000
289	A	293	ARG	1	0.841	0.892	41.291	0.181	0.181	0.000	0.000	0.000	0.000
290	A	294	LYS	1	0.786	0.874	43.208	0.167	0.167	0.000	0.000	0.000	0.000
291	A	295	GLN	0	-0.043	-0.019	38.721	-0.008	-0.008	0.000	0.000	0.000	0.000
292	A	296	LEU	0	0.001	-0.004	37.004	-0.011	-0.011	0.000	0.000	0.000	0.000
293	A	297	LYS	1	0.881	0.945	39.236	0.188	0.188	0.000	0.000	0.000	0.000
294	A	298	LYS	1	0.791	0.906	38.801	0.268	0.268	0.000	0.000	0.000	0.000
295	A	299	GLU	-1	-0.948	-0.974	36.342	-0.308	-0.308	0.000	0.000	0.000	0.000
296	A	300	ARG	1	0.857	0.960	33.190	0.317	0.317	0.000	0.000	0.000	0.000
297	A	301	PRO	0	0.037	0.020	29.187	0.000	0.000	0.000	0.000	0.000	0.000
298	A	302	ILE	0	-0.066	-0.039	31.618	0.013	0.013	0.000	0.000	0.000	0.000
299	A	303	ILE	0	0.004	-0.005	26.680	-0.013	-0.013	0.000	0.000	0.000	0.000
300	A	304	LEU	0	-0.038	-0.017	30.980	0.004	0.004	0.000	0.000	0.000	0.000
301	A	305	ASP	-1	-0.699	-0.833	31.866	-0.326	-0.326	0.000	0.000	0.000	0.000
302	A	306	PRO	0	0.007	0.031	30.324	0.026	0.026	0.000	0.000	0.000	0.000
303	A	307	ALA	0	-0.062	-0.032	33.455	0.023	0.023	0.000	0.000	0.000	0.000
304	A	308	ASP	-1	-0.788	-0.878	35.118	-0.215	-0.215	0.000	0.000	0.000	0.000
305	A	309	PRO	0	0.037	0.030	36.858	-0.011	-0.011	0.000	0.000	0.000	0.000
306	A	310	THR	0	-0.052	-0.060	39.059	0.001	0.001	0.000	0.000	0.000	0.000
307	A	311	LEU	0	-0.036	0.001	33.002	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	312	ASN	0	0.025	0.017	33.021	-0.027	-0.027	0.000	0.000	0.000	0.000
309	A	313	VAL	0	-0.005	-0.014	28.603	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	314	ALA	0	-0.001	0.000	29.222	-0.025	-0.025	0.000	0.000	0.000	0.000
311	A	315	GLU	-1	-0.789	-0.878	30.208	-0.296	-0.296	0.000	0.000	0.000	0.000
312	A	316	GLY	0	0.017	0.012	32.860	0.000	0.000	0.000	0.000	0.000	0.000
313	A	317	TYR	0	-0.047	-0.017	27.793	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	318	ARG	1	0.794	0.849	26.616	0.481	0.481	0.000	0.000	0.000	0.000
315	A	319	TRP	0	0.044	-0.008	23.653	-0.073	-0.073	0.000	0.000	0.000	0.000
316	A	320	ASP	-1	-0.711	-0.802	25.060	-0.563	-0.563	0.000	0.000	0.000	0.000
317	A	321	ILE	0	-0.054	-0.028	21.745	-0.040	-0.040	0.000	0.000	0.000	0.000
318	A	322	VAL	0	-0.028	-0.015	20.064	-0.080	-0.080	0.000	0.000	0.000	0.000
319	A	323	ALA	0	0.087	0.054	20.296	-0.098	-0.098	0.000	0.000	0.000	0.000
320	A	324	GLN	0	0.007	0.011	21.284	-0.081	-0.081	0.000	0.000	0.000	0.000
321	A	325	ARG	1	0.824	0.899	16.666	0.933	0.933	0.000	0.000	0.000	0.000
322	A	326	ALA	0	0.071	0.032	16.601	-0.154	-0.154	0.000	0.000	0.000	0.000
323	A	327	SER	0	0.036	0.024	17.281	-0.067	-0.067	0.000	0.000	0.000	0.000
324	A	328	GLN	0	-0.063	-0.037	15.844	-0.025	-0.025	0.000	0.000	0.000	0.000
325	A	329	CYS	0	-0.032	-0.010	12.619	-0.213	-0.213	0.000	0.000	0.000	0.000
326	A	330	LEU	0	0.072	0.021	13.051	-0.191	-0.191	0.000	0.000	0.000	0.000
327	A	331	LYS	1	0.831	0.925	15.354	1.018	1.018	0.000	0.000	0.000	0.000
328	A	332	GLN	0	-0.064	-0.024	10.105	-0.066	-0.066	0.000	0.000	0.000	0.000
329	A	333	ASP	-1	-0.783	-0.896	7.586	-2.290	-2.290	0.000	0.000	0.000	0.000
330	A	334	CYS	0	-0.111	-0.047	6.917	0.132	0.132	0.000	0.000	0.000	0.000
331	A	335	CYS	0	-0.057	-0.034	8.414	0.173	0.173	0.000	0.000	0.000	0.000
332	A	336	TYR	0	0.038	0.035	11.333	0.315	0.315	0.000	0.000	0.000	0.000
333	A	337	ASP	-1	-0.792	-0.880	11.570	-0.899	-0.899	0.000	0.000	0.000	0.000
334	A	338	ASN	0	-0.077	-0.067	11.051	-0.106	-0.106	0.000	0.000	0.000	0.000
335	A	339	ARG	1	0.840	0.909	13.778	0.446	0.446	0.000	0.000	0.000	0.000
336	A	340	GLU	-1	-0.918	-0.952	14.973	-0.763	-0.763	0.000	0.000	0.000	0.000
337	A	341	ASN	0	-0.077	-0.039	16.963	0.083	0.083	0.000	0.000	0.000	0.000
338	A	342	PRO	0	-0.006	-0.001	16.350	-0.097	-0.097	0.000	0.000	0.000	0.000
339	A	343	ILE	0	-0.041	-0.017	12.961	0.080	0.080	0.000	0.000	0.000	0.000
340	A	344	SER	0	-0.006	0.008	16.310	0.030	0.030	0.000	0.000	0.000	0.000
341	A	345	SER	0	-0.045	-0.045	18.929	-0.018	-0.018	0.000	0.000	0.000	0.000
342	A	346	TRP	0	-0.058	-0.028	18.461	0.034	0.034	0.000	0.000	0.000	0.000
343	A	347	ASN	0	-0.015	-0.006	22.692	-0.010	-0.010	0.000	0.000	0.000	0.000
344	A	348	VAL	0	0.001	-0.001	25.044	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:GLN)