FMO DATABASE

FMODB ID: JLZY9

Calculation Name: 3CTM-A-Xray372

Preferred Name:

Target Type:

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

ligand 3-letter code: CME

PDB ID: 3CTM

Chain ID: A

ChEMBL ID:

UniProt ID: B2KJ46

Base Structure: X-ray

Registration Date: 2023-09-20

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	277
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3587222.540165
FMO2-HF: Nuclear repulsion	3482959.106032
FMO2-HF: Total energy	-104263.434133
FMO2-MP2: Total energy	-104570.144777

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:GLY)

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

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.
-1.426	1.156	2.709	-2.146	-3.144	0.005

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : 0.000

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	ILE	0	0.040	0.028	3.856	0.416	1.746	-0.007	-0.705	-0.618	0.002
4	A	5	GLU	-1	-0.783	-0.873	3.359	-0.393	0.208	0.048	-0.232	-0.417	-0.001
5	A	6	SER	0	-0.011	-0.004	5.588	-0.027	-0.027	0.000	0.000	0.000	0.000
6	A	7	TYR	0	0.001	-0.013	9.030	0.029	0.029	0.000	0.000	0.000	0.000
7	A	8	CYS	0	-0.053	-0.022	11.816	0.018	0.018	0.000	0.000	0.000	0.000
8	A	9	ASN	0	0.027	0.002	11.539	0.067	0.067	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.855	0.891	6.090	0.141	0.141	0.000	0.000	0.000	0.000
10	A	11	GLU	-1	-0.846	-0.889	7.318	1.419	1.419	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.070	-0.037	8.783	0.148	0.148	0.000	0.000	0.000	0.000
12	A	13	GLY	0	-0.006	0.012	5.016	0.128	0.128	0.000	0.000	0.000	0.000
13	A	14	PRO	0	-0.037	-0.040	2.336	-2.807	-1.648	2.547	-1.725	-1.980	0.006
14	A	15	LEU	0	-0.047	0.015	3.058	0.111	-0.397	0.121	0.516	-0.129	-0.002
15	A	16	PRO	0	-0.038	-0.024	6.166	-0.409	-0.409	0.000	0.000	0.000	0.000
16	A	17	THR	0	0.073	0.029	8.824	0.128	0.128	0.000	0.000	0.000	0.000
17	A	18	LYS	1	0.834	0.904	9.802	-0.615	-0.615	0.000	0.000	0.000	0.000
18	A	19	ALA	0	0.050	0.034	12.586	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	20	PRO	0	0.043	0.012	15.924	0.032	0.032	0.000	0.000	0.000	0.000
20	A	21	THR	0	-0.019	-0.006	18.933	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	22	LEU	0	-0.006	0.002	21.579	0.006	0.006	0.000	0.000	0.000	0.000
22	A	23	SER	0	0.000	-0.014	25.080	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	24	LYS	1	0.961	0.975	28.713	-0.073	-0.073	0.000	0.000	0.000	0.000
24	A	25	ASN	0	-0.038	-0.022	30.356	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	26	VAL	0	0.070	0.018	31.503	0.009	0.009	0.000	0.000	0.000	0.000
26	A	27	LEU	0	0.017	0.003	32.586	0.005	0.005	0.000	0.000	0.000	0.000
27	A	28	ASP	-1	-0.781	-0.867	31.704	0.117	0.117	0.000	0.000	0.000	0.000
28	A	29	LEU	0	-0.062	-0.008	27.326	0.011	0.011	0.000	0.000	0.000	0.000
29	A	30	PHE	0	0.035	-0.002	29.937	0.008	0.008	0.000	0.000	0.000	0.000
30	A	31	SER	0	-0.081	-0.041	32.232	0.002	0.002	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.006	-0.021	30.918	0.013	0.013	0.000	0.000	0.000	0.000
32	A	33	LYS	1	0.970	0.994	32.782	-0.114	-0.114	0.000	0.000	0.000	0.000
33	A	34	GLY	0	-0.036	-0.006	32.058	0.007	0.007	0.000	0.000	0.000	0.000
34	A	35	LYS	1	0.842	0.936	27.376	-0.179	-0.179	0.000	0.000	0.000	0.000
35	A	36	VAL	0	0.022	0.022	30.372	-0.015	-0.015	0.000	0.000	0.000	0.000
36	A	37	ALA	0	-0.018	-0.010	30.713	0.011	0.011	0.000	0.000	0.000	0.000
37	A	38	SER	0	-0.008	-0.011	32.774	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	39	VAL	0	0.013	0.015	33.794	0.003	0.003	0.000	0.000	0.000	0.000
39	A	40	THR	0	0.071	0.047	35.555	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	41	GLY	0	0.007	-0.015	38.201	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	42	SER	0	-0.009	-0.022	39.984	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	43	SER	0	0.023	0.013	42.480	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	44	GLY	0	-0.049	-0.033	45.365	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	45	GLY	0	0.065	0.049	44.833	0.003	0.003	0.000	0.000	0.000	0.000
45	A	46	ILE	0	-0.005	-0.015	40.117	0.001	0.001	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.051	0.029	40.179	0.003	0.003	0.000	0.000	0.000	0.000
47	A	48	TRP	0	-0.036	-0.030	40.961	0.005	0.005	0.000	0.000	0.000	0.000
48	A	49	ALA	0	0.015	0.013	42.898	0.002	0.002	0.000	0.000	0.000	0.000
49	A	50	VAL	0	-0.029	-0.009	36.379	0.001	0.001	0.000	0.000	0.000	0.000
50	A	51	ALA	0	0.024	0.009	38.653	0.005	0.005	0.000	0.000	0.000	0.000
51	A	52	GLU	-1	-0.775	-0.851	39.941	0.078	0.078	0.000	0.000	0.000	0.000
52	A	53	ALA	0	0.020	0.005	39.455	0.001	0.001	0.000	0.000	0.000	0.000
53	A	54	TYR	0	-0.051	-0.058	33.142	0.005	0.005	0.000	0.000	0.000	0.000
54	A	55	ALA	0	0.054	0.038	37.304	0.005	0.005	0.000	0.000	0.000	0.000
55	A	56	GLN	0	-0.048	-0.020	39.792	0.000	0.000	0.000	0.000	0.000	0.000
56	A	57	ALA	0	-0.058	-0.021	35.600	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	58	GLY	0	-0.014	-0.030	36.101	0.006	0.006	0.000	0.000	0.000	0.000
58	A	59	ALA	0	-0.029	-0.009	34.479	0.006	0.006	0.000	0.000	0.000	0.000
59	A	60	ASP	-1	-0.776	-0.873	35.082	0.137	0.137	0.000	0.000	0.000	0.000
60	A	61	VAL	0	-0.047	-0.036	35.398	0.007	0.007	0.000	0.000	0.000	0.000
61	A	62	ALA	0	0.011	0.024	35.975	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	63	ILE	0	-0.009	-0.015	37.743	0.001	0.001	0.000	0.000	0.000	0.000
63	A	64	TRP	0	-0.038	-0.035	34.981	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	65	TYR	0	-0.049	-0.047	41.421	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	66	ASN	0	0.024	-0.002	44.278	0.003	0.003	0.000	0.000	0.000	0.000
66	A	67	SER	0	0.001	0.002	46.644	0.000	0.000	0.000	0.000	0.000	0.000
67	A	68	HIS	0	0.044	0.020	49.706	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	69	PRO	0	0.011	0.002	49.120	0.003	0.003	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.039	0.012	45.743	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.835	-0.909	46.911	0.089	0.089	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.920	-0.960	48.212	0.064	0.064	0.000	0.000	0.000	0.000
72	A	73	LYS	1	0.883	0.955	46.533	-0.071	-0.071	0.000	0.000	0.000	0.000
73	A	74	ALA	0	0.027	0.013	44.477	0.001	0.001	0.000	0.000	0.000	0.000
74	A	75	GLU	-1	-0.841	-0.904	45.651	0.075	0.075	0.000	0.000	0.000	0.000
75	A	76	HIS	0	-0.012	-0.011	47.253	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	77	LEU	0	-0.009	0.005	41.189	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	78	GLN	0	-0.007	0.001	43.727	0.005	0.005	0.000	0.000	0.000	0.000
78	A	79	LYS	1	0.771	0.868	45.559	-0.070	-0.070	0.000	0.000	0.000	0.000
79	A	80	THR	0	-0.065	-0.038	47.363	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	81	TYR	0	-0.071	-0.073	42.899	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	82	GLY	0	-0.036	0.007	43.288	0.003	0.003	0.000	0.000	0.000	0.000
82	A	83	VAL	0	-0.044	-0.009	38.550	0.004	0.004	0.000	0.000	0.000	0.000
83	A	84	HIS	0	-0.021	-0.022	37.989	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	85	SER	0	-0.056	-0.052	39.578	0.002	0.002	0.000	0.000	0.000	0.000
85	A	86	LYS	1	0.850	0.912	40.622	-0.125	-0.125	0.000	0.000	0.000	0.000
86	A	87	ALA	0	-0.005	0.010	41.237	0.003	0.003	0.000	0.000	0.000	0.000
87	A	88	TYR	0	-0.036	-0.061	38.760	0.002	0.002	0.000	0.000	0.000	0.000
88	A	89	LYS	1	0.893	0.962	42.361	-0.076	-0.076	0.000	0.000	0.000	0.000
89	A	90	CYS	0	-0.041	-0.019	39.213	0.003	0.003	0.000	0.000	0.000	0.000
90	A	91	ASN	0	0.017	0.015	42.045	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	92	ILE	0	0.034	0.003	36.753	0.004	0.004	0.000	0.000	0.000	0.000
92	A	93	SER	0	0.011	-0.019	38.231	0.003	0.003	0.000	0.000	0.000	0.000
93	A	94	ASP	-1	-0.836	-0.882	39.834	0.099	0.099	0.000	0.000	0.000	0.000
94	A	95	PRO	0	-0.007	-0.003	34.938	0.005	0.005	0.000	0.000	0.000	0.000
95	A	96	LYS	1	0.887	0.931	34.507	-0.128	-0.128	0.000	0.000	0.000	0.000
96	A	97	SER	0	0.019	-0.021	37.553	0.004	0.004	0.000	0.000	0.000	0.000
97	A	98	VAL	0	-0.014	0.002	33.591	0.004	0.004	0.000	0.000	0.000	0.000
98	A	99	GLU	-1	-0.846	-0.897	31.259	0.179	0.179	0.000	0.000	0.000	0.000
99	A	100	GLU	-1	-0.925	-0.961	33.921	0.131	0.131	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.023	-0.019	36.642	0.000	0.000	0.000	0.000	0.000	0.000
101	A	102	ILE	0	-0.025	-0.014	30.214	0.002	0.002	0.000	0.000	0.000	0.000
102	A	103	SER	0	-0.013	-0.021	32.440	0.013	0.013	0.000	0.000	0.000	0.000
103	A	104	GLN	0	-0.095	-0.049	33.435	0.005	0.005	0.000	0.000	0.000	0.000
104	A	105	GLN	0	0.061	0.045	34.183	0.007	0.007	0.000	0.000	0.000	0.000
105	A	106	GLU	-1	-0.807	-0.890	27.947	0.269	0.269	0.000	0.000	0.000	0.000
106	A	107	LYS	1	0.849	0.913	32.273	-0.154	-0.154	0.000	0.000	0.000	0.000
107	A	108	ASP	-1	-0.779	-0.830	34.958	0.130	0.130	0.000	0.000	0.000	0.000
108	A	109	PHE	0	-0.014	-0.005	33.899	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	110	GLY	0	-0.019	0.008	31.813	0.005	0.005	0.000	0.000	0.000	0.000
110	A	111	THR	0	-0.055	-0.055	26.327	0.020	0.020	0.000	0.000	0.000	0.000
111	A	112	ILE	0	0.006	-0.008	27.921	-0.021	-0.021	0.000	0.000	0.000	0.000
112	A	113	ASP	-1	-0.858	-0.916	26.122	0.270	0.270	0.000	0.000	0.000	0.000
113	A	114	VAL	0	-0.051	-0.032	26.422	0.005	0.005	0.000	0.000	0.000	0.000
114	A	115	PHE	0	0.030	-0.002	28.996	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	116	VAL	0	0.018	0.010	30.498	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	117	ALA	0	0.024	0.020	32.596	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	118	ASN	0	0.016	0.005	34.277	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	119	ALA	0	0.008	0.025	37.297	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	120	GLY	0	0.075	0.039	38.648	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	121	VAL	0	-0.064	-0.029	39.787	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	122	THR	0	0.012	0.010	41.233	0.001	0.001	0.000	0.000	0.000	0.000
122	A	123	TRP	0	0.035	0.020	43.756	0.000	0.000	0.000	0.000	0.000	0.000
123	A	124	THR	0	-0.039	-0.037	43.195	0.001	0.001	0.000	0.000	0.000	0.000
124	A	125	GLN	0	-0.043	-0.016	42.992	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	126	GLY	0	0.011	0.038	45.544	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	127	PRO	0	-0.049	-0.028	49.395	0.002	0.002	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.926	-0.989	51.860	0.049	0.049	0.000	0.000	0.000	0.000
128	A	129	ILE	0	-0.032	-0.029	53.536	0.000	0.000	0.000	0.000	0.000	0.000
129	A	130	ASP	-1	-0.783	-0.836	51.258	0.045	0.045	0.000	0.000	0.000	0.000
130	A	131	VAL	0	-0.049	-0.019	53.610	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	132	ASP	-1	-0.836	-0.919	52.440	0.034	0.034	0.000	0.000	0.000	0.000
132	A	133	ASN	0	0.016	-0.003	50.686	0.001	0.001	0.000	0.000	0.000	0.000
133	A	134	TYR	0	-0.031	-0.023	48.678	0.001	0.001	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.801	-0.891	47.820	0.050	0.050	0.000	0.000	0.000	0.000
135	A	136	SER	0	-0.024	-0.041	48.016	0.002	0.002	0.000	0.000	0.000	0.000
136	A	137	TRP	0	-0.045	-0.025	41.525	0.002	0.002	0.000	0.000	0.000	0.000
137	A	138	ASN	0	0.012	-0.009	43.609	0.004	0.004	0.000	0.000	0.000	0.000
138	A	139	LYS	1	0.824	0.927	43.252	-0.043	-0.043	0.000	0.000	0.000	0.000
139	A	140	ILE	0	0.026	0.012	42.363	0.004	0.004	0.000	0.000	0.000	0.000
140	A	141	ILE	0	-0.024	-0.008	38.410	0.005	0.005	0.000	0.000	0.000	0.000
141	A	142	SER	0	0.002	-0.023	38.823	0.007	0.007	0.000	0.000	0.000	0.000
142	A	143	VAL	0	-0.051	0.004	39.417	0.007	0.007	0.000	0.000	0.000	0.000
143	A	144	ASP	-1	-0.812	-0.925	38.166	0.076	0.076	0.000	0.000	0.000	0.000
144	A	145	LEU	0	-0.014	-0.012	32.994	0.002	0.002	0.000	0.000	0.000	0.000
145	A	146	ASN	0	-0.002	-0.003	34.272	0.009	0.009	0.000	0.000	0.000	0.000
146	A	147	GLY	0	0.101	0.053	34.544	0.008	0.008	0.000	0.000	0.000	0.000
147	A	148	VAL	0	-0.026	-0.010	31.579	0.010	0.010	0.000	0.000	0.000	0.000
148	A	149	TYR	0	0.020	0.013	26.951	0.012	0.012	0.000	0.000	0.000	0.000
149	A	150	TYR	0	0.008	0.007	30.018	0.015	0.015	0.000	0.000	0.000	0.000
150	A	151	CYS	0	-0.019	-0.002	31.236	0.010	0.010	0.000	0.000	0.000	0.000
151	A	152	SER	0	-0.044	-0.020	26.860	0.014	0.014	0.000	0.000	0.000	0.000
152	A	153	HIS	0	0.022	0.007	26.248	0.024	0.024	0.000	0.000	0.000	0.000
153	A	154	ASN	0	0.004	-0.017	26.278	0.028	0.028	0.000	0.000	0.000	0.000
154	A	155	ILE	0	0.026	0.019	25.769	0.013	0.013	0.000	0.000	0.000	0.000
155	A	156	GLY	0	0.039	0.023	23.070	0.021	0.021	0.000	0.000	0.000	0.000
156	A	157	LYS	1	0.785	0.881	22.215	-0.176	-0.176	0.000	0.000	0.000	0.000
157	A	158	ILE	0	0.005	0.022	23.301	0.032	0.032	0.000	0.000	0.000	0.000
158	A	159	PHE	0	0.018	0.008	21.763	0.019	0.019	0.000	0.000	0.000	0.000
159	A	160	LYS	1	0.860	0.923	14.976	-0.633	-0.633	0.000	0.000	0.000	0.000
160	A	161	LYS	1	0.780	0.875	18.845	-0.244	-0.244	0.000	0.000	0.000	0.000
161	A	162	ASN	0	-0.030	-0.017	21.080	0.009	0.009	0.000	0.000	0.000	0.000
162	A	163	GLY	0	-0.027	0.006	17.817	0.014	0.014	0.000	0.000	0.000	0.000
163	A	164	LYS	1	0.888	0.943	18.569	-0.389	-0.389	0.000	0.000	0.000	0.000
164	A	165	GLY	0	0.091	0.031	21.238	0.001	0.001	0.000	0.000	0.000	0.000
165	A	166	SER	0	-0.101	-0.049	22.819	0.005	0.005	0.000	0.000	0.000	0.000
166	A	167	LEU	0	-0.006	0.006	25.372	-0.011	-0.011	0.000	0.000	0.000	0.000
167	A	168	ILE	0	-0.019	-0.008	27.268	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	169	ILE	0	0.014	-0.006	28.878	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	170	THR	0	-0.008	-0.006	31.921	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	171	SER	0	-0.033	-0.005	35.143	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	172	SER	0	0.015	-0.010	36.928	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	173	ILE	0	-0.059	-0.031	40.490	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	174	SER	0	0.066	0.036	43.636	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	175	GLY	0	0.004	-0.004	44.496	0.000	0.000	0.000	0.000	0.000	0.000
175	A	176	LYS	1	0.848	0.921	41.400	-0.052	-0.052	0.000	0.000	0.000	0.000
176	A	177	ILE	0	-0.030	0.005	46.932	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	178	VAL	0	0.046	0.000	49.814	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	179	ASN	0	-0.072	-0.003	50.148	0.001	0.001	0.000	0.000	0.000	0.000
179	A	180	ILE	0	0.049	-0.020	51.629	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	181	PRO	0	-0.023	0.014	49.572	0.002	0.002	0.000	0.000	0.000	0.000
181	A	182	GLN	0	0.043	-0.001	50.686	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	183	LEU	0	0.078	0.033	49.099	0.000	0.000	0.000	0.000	0.000	0.000
183	A	184	GLN	0	-0.032	0.009	46.650	0.001	0.001	0.000	0.000	0.000	0.000
184	A	185	ALA	0	-0.004	0.015	44.991	0.002	0.002	0.000	0.000	0.000	0.000
185	A	186	PRO	0	0.018	0.025	43.056	0.001	0.001	0.000	0.000	0.000	0.000
186	A	187	TYR	0	0.017	-0.001	41.681	0.002	0.002	0.000	0.000	0.000	0.000
187	A	188	ASN	0	-0.024	-0.022	40.642	0.005	0.005	0.000	0.000	0.000	0.000
188	A	189	THR	0	-0.020	-0.013	38.727	0.000	0.000	0.000	0.000	0.000	0.000
189	A	190	ALA	0	0.016	0.012	37.251	0.003	0.003	0.000	0.000	0.000	0.000
190	A	191	LYS	1	0.931	0.967	35.800	-0.052	-0.052	0.000	0.000	0.000	0.000
191	A	192	ALA	0	-0.010	0.008	34.715	0.004	0.004	0.000	0.000	0.000	0.000
192	A	193	ALA	0	0.018	0.011	32.833	0.003	0.003	0.000	0.000	0.000	0.000
193	A	194	CYS	0	0.001	-0.006	31.284	0.010	0.010	0.000	0.000	0.000	0.000
194	A	195	THR	0	-0.052	-0.029	30.492	0.009	0.009	0.000	0.000	0.000	0.000
195	A	196	HIS	0	0.018	0.007	26.206	0.002	0.002	0.000	0.000	0.000	0.000
196	A	197	LEU	0	-0.013	0.002	26.678	0.009	0.009	0.000	0.000	0.000	0.000
197	A	198	ALA	0	0.028	0.003	25.819	0.016	0.016	0.000	0.000	0.000	0.000
198	A	199	LYS	1	0.803	0.902	24.445	-0.075	-0.075	0.000	0.000	0.000	0.000
199	A	200	SER	0	-0.015	-0.009	22.362	0.003	0.003	0.000	0.000	0.000	0.000
200	A	201	LEU	0	0.009	-0.007	20.915	0.019	0.019	0.000	0.000	0.000	0.000
201	A	202	ALA	0	-0.048	-0.005	20.390	0.036	0.036	0.000	0.000	0.000	0.000
202	A	203	ILE	0	0.000	0.001	16.934	0.020	0.020	0.000	0.000	0.000	0.000
203	A	204	GLU	-1	-0.907	-0.954	15.882	0.344	0.344	0.000	0.000	0.000	0.000
204	A	205	TRP	0	0.006	-0.023	16.097	0.067	0.067	0.000	0.000	0.000	0.000
205	A	206	ALA	0	0.003	0.024	14.602	0.039	0.039	0.000	0.000	0.000	0.000
206	A	207	PRO	0	-0.044	-0.029	11.640	0.004	0.004	0.000	0.000	0.000	0.000
207	A	208	PHE	0	-0.040	-0.014	13.394	0.054	0.054	0.000	0.000	0.000	0.000
208	A	209	ALA	0	-0.042	-0.004	16.711	-0.044	-0.044	0.000	0.000	0.000	0.000
209	A	210	ARG	1	0.836	0.931	19.195	-0.217	-0.217	0.000	0.000	0.000	0.000
210	A	211	VAL	0	0.016	0.011	21.729	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	212	ASN	0	-0.030	-0.003	24.336	-0.020	-0.020	0.000	0.000	0.000	0.000
212	A	213	THR	0	-0.030	-0.041	27.112	0.003	0.003	0.000	0.000	0.000	0.000
213	A	214	ILE	0	0.011	0.020	30.740	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	215	SER	0	-0.033	-0.071	34.081	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	216	PRO	0	0.023	0.033	36.830	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	217	GLY	0	0.032	-0.002	40.269	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	218	TYR	0	-0.031	-0.020	43.458	0.003	0.003	0.000	0.000	0.000	0.000
218	A	219	ILE	0	-0.019	0.003	43.701	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	220	ASP	-1	-0.827	-0.893	47.196	0.040	0.040	0.000	0.000	0.000	0.000
220	A	221	THR	0	-0.079	-0.071	46.249	0.004	0.004	0.000	0.000	0.000	0.000
221	A	222	ASP	-1	-0.745	-0.846	47.668	0.060	0.060	0.000	0.000	0.000	0.000
222	A	223	ILE	0	-0.089	-0.039	45.313	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	224	THR	0	-0.054	-0.066	48.368	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	225	ASP	-1	-0.879	-0.937	50.974	0.044	0.044	0.000	0.000	0.000	0.000
225	A	226	PHE	0	-0.064	-0.027	50.745	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	227	ALA	0	-0.022	0.000	53.503	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	228	SER	0	0.028	0.008	55.616	0.000	0.000	0.000	0.000	0.000	0.000
228	A	229	LYS	1	1.004	0.984	57.559	-0.024	-0.024	0.000	0.000	0.000	0.000
229	A	230	ASP	-1	-0.959	-0.970	58.957	0.021	0.021	0.000	0.000	0.000	0.000
230	A	231	MET	0	0.001	0.007	54.532	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	232	LYS	1	0.839	0.903	52.332	-0.039	-0.039	0.000	0.000	0.000	0.000
232	A	233	ALA	0	-0.005	-0.003	54.551	0.000	0.000	0.000	0.000	0.000	0.000
233	A	234	LYS	1	0.885	0.926	54.509	-0.020	-0.020	0.000	0.000	0.000	0.000
234	A	235	TRP	0	0.019	0.017	50.387	0.000	0.000	0.000	0.000	0.000	0.000
235	A	236	TRP	0	-0.048	-0.041	51.430	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	237	GLN	0	-0.043	-0.014	53.525	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	238	LEU	0	-0.013	-0.004	50.065	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	239	THR	0	-0.037	-0.014	47.574	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	240	PRO	0	-0.008	0.003	46.083	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	241	LEU	0	-0.025	-0.011	46.085	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	242	GLY	0	-0.015	0.012	49.470	0.000	0.000	0.000	0.000	0.000	0.000
242	A	243	ARG	1	0.714	0.816	47.628	-0.038	-0.038	0.000	0.000	0.000	0.000
243	A	244	GLU	-1	-0.722	-0.836	49.189	0.037	0.037	0.000	0.000	0.000	0.000
244	A	245	GLY	0	0.002	-0.001	46.199	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	246	LEU	0	0.025	0.003	46.749	0.000	0.000	0.000	0.000	0.000	0.000
246	A	247	THR	0	0.059	0.015	44.337	0.002	0.002	0.000	0.000	0.000	0.000
247	A	248	GLN	0	0.020	0.004	43.027	0.005	0.005	0.000	0.000	0.000	0.000
248	A	249	GLU	-1	-0.784	-0.856	42.978	0.046	0.046	0.000	0.000	0.000	0.000
249	A	250	LEU	0	0.004	0.003	39.523	0.002	0.002	0.000	0.000	0.000	0.000
250	A	251	VAL	0	-0.005	0.010	38.169	0.005	0.005	0.000	0.000	0.000	0.000
251	A	252	GLY	0	0.024	0.014	37.414	0.006	0.006	0.000	0.000	0.000	0.000
252	A	253	GLY	0	0.013	0.004	34.518	0.005	0.005	0.000	0.000	0.000	0.000
253	A	254	TYR	0	0.028	-0.022	33.095	0.005	0.005	0.000	0.000	0.000	0.000
254	A	255	LEU	0	0.021	0.025	32.855	0.011	0.011	0.000	0.000	0.000	0.000
255	A	256	TYR	0	-0.013	-0.001	28.120	0.010	0.010	0.000	0.000	0.000	0.000
256	A	257	LEU	0	0.014	0.030	27.832	0.011	0.011	0.000	0.000	0.000	0.000
257	A	258	ALA	0	-0.002	0.023	27.688	0.017	0.017	0.000	0.000	0.000	0.000
258	A	259	SER	0	-0.053	-0.012	28.188	0.015	0.015	0.000	0.000	0.000	0.000
259	A	260	ASN	0	0.024	-0.001	25.067	0.013	0.013	0.000	0.000	0.000	0.000
260	A	261	ALA	0	-0.017	-0.001	25.786	0.004	0.004	0.000	0.000	0.000	0.000
261	A	262	SER	0	0.015	-0.008	26.206	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	263	THR	0	-0.038	-0.023	21.232	0.005	0.005	0.000	0.000	0.000	0.000
263	A	264	PHE	0	-0.021	-0.004	17.244	0.025	0.025	0.000	0.000	0.000	0.000
264	A	265	THR	0	-0.008	0.001	21.276	-0.017	-0.017	0.000	0.000	0.000	0.000
265	A	266	THR	0	0.056	0.025	18.879	0.012	0.012	0.000	0.000	0.000	0.000
266	A	267	GLY	0	0.056	0.026	22.328	-0.017	-0.017	0.000	0.000	0.000	0.000
267	A	268	SER	0	-0.048	-0.030	23.988	-0.021	-0.021	0.000	0.000	0.000	0.000
268	A	269	ASP	-1	-0.798	-0.864	26.915	0.078	0.078	0.000	0.000	0.000	0.000
269	A	270	VAL	0	-0.016	0.005	30.640	-0.007	-0.007	0.000	0.000	0.000	0.000
270	A	271	VAL	0	0.008	0.007	33.140	0.002	0.002	0.000	0.000	0.000	0.000
271	A	272	ILE	0	-0.034	-0.013	36.519	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	273	ASP	-1	-0.757	-0.875	39.567	0.038	0.038	0.000	0.000	0.000	0.000
273	A	274	GLY	0	0.019	0.012	42.652	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	275	GLY	0	0.013	-0.006	42.755	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	276	TYR	0	-0.023	-0.016	43.770	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	277	THR	0	-0.003	-0.012	38.622	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	278	CYS	0	-0.126	-0.050	41.941	-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:GLY)