FMO DATABASE

FMODB ID: 85Z7Y

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	OptH
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	-3579690.469967
FMO2-HF: Nuclear repulsion	3475431.62235
FMO2-HF: Total energy	-104258.847617
FMO2-MP2: Total energy	-104565.893857

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.
-2.004	-2.156	4.929	-2.681	-2.097	-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 : -0.008 / q_NPA : -0.035

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	0.035	0.027	3.806	-0.206	0.532	-0.007	-0.318	-0.414	0.001
4	A	5	GLU	-1	-0.880	-0.956	3.782	-3.246	-2.975	0.003	-0.045	-0.229	0.000
5	A	6	SER	0	-0.030	-0.015	5.737	0.468	0.468	0.000	0.000	0.000	0.000
6	A	7	TYR	0	0.010	-0.005	8.990	-0.086	-0.086	0.000	0.000	0.000	0.000
7	A	8	CYS	0	-0.071	-0.035	12.244	0.040	0.040	0.000	0.000	0.000	0.000
8	A	9	ASN	0	0.080	0.027	11.709	0.008	0.008	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.965	0.982	7.970	1.115	1.115	0.000	0.000	0.000	0.000
10	A	11	GLU	-1	-0.973	-0.974	7.310	-0.164	-0.164	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.046	-0.024	8.644	0.129	0.129	0.000	0.000	0.000	0.000
12	A	13	GLY	0	-0.018	0.013	4.774	0.212	0.240	-0.001	-0.004	-0.023	0.000
13	A	14	PRO	0	-0.029	-0.030	2.044	-0.044	-1.233	4.900	-2.332	-1.379	-0.006
14	A	15	LEU	0	-0.048	0.016	3.679	0.060	0.060	0.034	0.018	-0.052	0.000
15	A	16	PRO	0	-0.027	-0.019	6.742	-0.039	-0.039	0.000	0.000	0.000	0.000
16	A	17	THR	0	0.059	0.019	9.159	0.153	0.153	0.000	0.000	0.000	0.000
17	A	18	LYS	1	0.883	0.935	10.429	-0.329	-0.329	0.000	0.000	0.000	0.000
18	A	19	ALA	0	0.046	0.033	12.857	-0.051	-0.051	0.000	0.000	0.000	0.000
19	A	20	PRO	0	0.024	0.003	16.334	0.040	0.040	0.000	0.000	0.000	0.000
20	A	21	THR	0	-0.013	-0.006	19.028	0.007	0.007	0.000	0.000	0.000	0.000
21	A	22	LEU	0	-0.019	-0.012	21.679	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	23	SER	0	0.037	0.019	25.101	0.006	0.006	0.000	0.000	0.000	0.000
23	A	24	LYS	1	0.967	0.985	28.657	-0.069	-0.069	0.000	0.000	0.000	0.000
24	A	25	ASN	0	-0.013	-0.004	30.219	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	26	VAL	0	0.065	0.020	31.879	0.002	0.002	0.000	0.000	0.000	0.000
26	A	27	LEU	0	0.040	0.008	32.949	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	28	ASP	-1	-0.870	-0.935	32.029	0.061	0.061	0.000	0.000	0.000	0.000
28	A	29	LEU	0	-0.107	-0.041	27.856	0.004	0.004	0.000	0.000	0.000	0.000
29	A	30	PHE	0	0.009	-0.019	30.355	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	31	SER	0	-0.055	-0.003	32.764	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.028	-0.020	31.191	0.004	0.004	0.000	0.000	0.000	0.000
32	A	33	LYS	1	1.000	1.004	33.083	-0.055	-0.055	0.000	0.000	0.000	0.000
33	A	34	GLY	0	-0.058	-0.022	31.866	0.005	0.005	0.000	0.000	0.000	0.000
34	A	35	LYS	1	0.881	0.960	26.621	-0.066	-0.066	0.000	0.000	0.000	0.000
35	A	36	VAL	0	0.039	0.026	30.715	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	37	ALA	0	-0.011	-0.008	31.064	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	38	SER	0	-0.003	-0.003	32.674	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	39	VAL	0	0.010	0.010	33.896	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	40	THR	0	0.013	0.021	35.492	0.000	0.000	0.000	0.000	0.000	0.000
40	A	41	GLY	0	0.063	-0.010	38.226	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	42	SER	0	-0.042	-0.039	40.049	0.000	0.000	0.000	0.000	0.000	0.000
42	A	43	SER	0	0.006	0.001	42.567	0.002	0.002	0.000	0.000	0.000	0.000
43	A	44	GLY	0	-0.019	-0.034	45.825	0.001	0.001	0.000	0.000	0.000	0.000
44	A	45	GLY	0	0.076	0.060	45.400	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	46	ILE	0	0.000	-0.018	40.199	0.002	0.002	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.034	0.017	40.302	0.002	0.002	0.000	0.000	0.000	0.000
47	A	48	TRP	0	-0.014	0.010	41.057	0.003	0.003	0.000	0.000	0.000	0.000
48	A	49	ALA	0	0.061	0.036	43.140	0.002	0.002	0.000	0.000	0.000	0.000
49	A	50	VAL	0	-0.017	-0.007	36.611	0.002	0.002	0.000	0.000	0.000	0.000
50	A	51	ALA	0	0.001	0.001	39.063	0.003	0.003	0.000	0.000	0.000	0.000
51	A	52	GLU	-1	-0.853	-0.919	40.079	0.016	0.016	0.000	0.000	0.000	0.000
52	A	53	ALA	0	-0.005	-0.010	39.744	0.003	0.003	0.000	0.000	0.000	0.000
53	A	54	TYR	0	-0.046	-0.068	33.461	0.002	0.002	0.000	0.000	0.000	0.000
54	A	55	ALA	0	0.046	0.035	37.791	0.004	0.004	0.000	0.000	0.000	0.000
55	A	56	GLN	0	-0.059	-0.027	40.301	0.003	0.003	0.000	0.000	0.000	0.000
56	A	57	ALA	0	-0.059	-0.021	36.135	0.002	0.002	0.000	0.000	0.000	0.000
57	A	58	GLY	0	-0.035	-0.033	36.736	0.005	0.005	0.000	0.000	0.000	0.000
58	A	59	ALA	0	-0.009	0.001	34.125	0.005	0.005	0.000	0.000	0.000	0.000
59	A	60	ASP	-1	-0.817	-0.899	35.588	0.047	0.047	0.000	0.000	0.000	0.000
60	A	61	VAL	0	-0.034	-0.028	35.856	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	62	ALA	0	-0.023	-0.001	36.175	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	63	ILE	0	-0.003	0.000	37.870	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	64	TRP	0	-0.035	-0.024	34.876	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	65	TYR	0	-0.006	-0.006	41.284	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	66	ASN	0	0.008	-0.012	44.234	0.001	0.001	0.000	0.000	0.000	0.000
66	A	67	SER	0	-0.002	0.000	46.503	0.001	0.001	0.000	0.000	0.000	0.000
67	A	68	HIS	0	0.024	0.002	50.099	0.002	0.002	0.000	0.000	0.000	0.000
68	A	69	PRO	0	0.005	0.005	49.173	0.000	0.000	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.043	0.015	46.111	0.000	0.000	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.907	-0.956	47.249	0.015	0.015	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.922	-0.965	48.490	0.013	0.013	0.000	0.000	0.000	0.000
72	A	73	LYS	1	0.891	0.950	46.899	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	74	ALA	0	0.052	0.010	44.054	0.001	0.001	0.000	0.000	0.000	0.000
74	A	75	GLU	-1	-0.947	-0.965	45.606	0.024	0.024	0.000	0.000	0.000	0.000
75	A	76	HIS	0	0.027	0.023	48.248	0.002	0.002	0.000	0.000	0.000	0.000
76	A	77	LEU	0	0.013	0.012	42.098	0.000	0.000	0.000	0.000	0.000	0.000
77	A	78	GLN	0	-0.023	-0.004	44.141	0.005	0.005	0.000	0.000	0.000	0.000
78	A	79	LYS	1	0.899	0.950	45.769	-0.018	-0.018	0.000	0.000	0.000	0.000
79	A	80	THR	0	-0.092	-0.055	47.851	0.000	0.000	0.000	0.000	0.000	0.000
80	A	81	TYR	0	-0.059	-0.054	43.400	0.000	0.000	0.000	0.000	0.000	0.000
81	A	82	GLY	0	-0.053	0.007	43.826	0.002	0.002	0.000	0.000	0.000	0.000
82	A	83	VAL	0	-0.049	-0.018	38.838	0.003	0.003	0.000	0.000	0.000	0.000
83	A	84	HIS	0	0.010	0.005	39.001	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	85	SER	0	0.003	-0.010	39.872	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	86	LYS	1	0.931	0.972	41.008	-0.026	-0.026	0.000	0.000	0.000	0.000
86	A	87	ALA	0	0.006	0.005	41.447	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	88	TYR	0	-0.067	-0.057	38.939	0.001	0.001	0.000	0.000	0.000	0.000
88	A	89	LYS	1	0.955	0.987	42.349	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	90	CYS	0	-0.004	0.006	39.461	0.000	0.000	0.000	0.000	0.000	0.000
90	A	91	ASN	0	0.024	0.024	42.071	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	92	ILE	0	0.019	0.001	36.452	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	93	SER	0	0.027	-0.001	38.171	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	94	ASP	-1	-0.892	-0.953	39.962	-0.015	-0.015	0.000	0.000	0.000	0.000
94	A	95	PRO	0	0.001	0.000	35.519	0.003	0.003	0.000	0.000	0.000	0.000
95	A	96	LYS	1	0.974	0.981	35.675	0.018	0.018	0.000	0.000	0.000	0.000
96	A	97	SER	0	0.047	0.027	37.688	0.004	0.004	0.000	0.000	0.000	0.000
97	A	98	VAL	0	-0.033	-0.002	33.471	0.004	0.004	0.000	0.000	0.000	0.000
98	A	99	GLU	-1	-0.970	-0.976	32.204	0.000	0.000	0.000	0.000	0.000	0.000
99	A	100	GLU	-1	-0.943	-0.973	33.934	0.010	0.010	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.009	-0.032	36.493	0.005	0.005	0.000	0.000	0.000	0.000
101	A	102	ILE	0	-0.041	-0.018	30.251	0.004	0.004	0.000	0.000	0.000	0.000
102	A	103	SER	0	-0.001	-0.007	32.350	0.007	0.007	0.000	0.000	0.000	0.000
103	A	104	GLN	0	-0.135	-0.071	33.364	0.004	0.004	0.000	0.000	0.000	0.000
104	A	105	GLN	0	0.039	0.038	34.268	0.005	0.005	0.000	0.000	0.000	0.000
105	A	106	GLU	-1	-0.874	-0.940	27.982	0.061	0.061	0.000	0.000	0.000	0.000
106	A	107	LYS	1	0.889	0.948	32.288	-0.030	-0.030	0.000	0.000	0.000	0.000
107	A	108	ASP	-1	-0.811	-0.884	34.669	0.037	0.037	0.000	0.000	0.000	0.000
108	A	109	PHE	0	-0.043	-0.025	33.902	0.001	0.001	0.000	0.000	0.000	0.000
109	A	110	GLY	0	-0.024	0.007	31.935	0.005	0.005	0.000	0.000	0.000	0.000
110	A	111	THR	0	-0.018	-0.031	26.937	0.006	0.006	0.000	0.000	0.000	0.000
111	A	112	ILE	0	0.007	0.005	28.145	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	113	ASP	-1	-0.874	-0.933	26.636	0.081	0.081	0.000	0.000	0.000	0.000
113	A	114	VAL	0	-0.034	-0.026	26.812	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	115	PHE	0	0.025	0.007	29.110	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	116	VAL	0	0.013	0.003	30.537	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	117	ALA	0	0.018	0.015	32.608	0.001	0.001	0.000	0.000	0.000	0.000
117	A	118	ASN	0	0.021	0.009	34.237	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	119	ALA	0	0.013	0.015	37.154	0.000	0.000	0.000	0.000	0.000	0.000
119	A	120	GLY	0	0.058	0.034	38.384	0.000	0.000	0.000	0.000	0.000	0.000
120	A	121	VAL	0	-0.062	-0.042	39.771	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	122	THR	0	0.006	0.028	41.282	0.003	0.003	0.000	0.000	0.000	0.000
122	A	123	TRP	0	0.053	0.059	43.714	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	124	THR	0	-0.004	-0.012	43.047	0.003	0.003	0.000	0.000	0.000	0.000
124	A	125	GLN	0	-0.101	-0.075	42.791	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	126	GLY	0	-0.065	-0.045	45.808	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	127	PRO	0	0.018	0.042	49.001	0.001	0.001	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.908	-0.987	51.386	-0.012	-0.012	0.000	0.000	0.000	0.000
128	A	129	ILE	0	-0.060	-0.033	53.735	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	130	ASP	-1	-0.810	-0.883	51.702	-0.022	-0.022	0.000	0.000	0.000	0.000
130	A	131	VAL	0	-0.040	-0.014	54.057	0.000	0.000	0.000	0.000	0.000	0.000
131	A	132	ASP	-1	-0.822	-0.925	53.029	-0.027	-0.027	0.000	0.000	0.000	0.000
132	A	133	ASN	0	0.005	-0.011	51.494	0.001	0.001	0.000	0.000	0.000	0.000
133	A	134	TYR	0	-0.058	-0.036	49.248	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.879	-0.937	48.213	-0.026	-0.026	0.000	0.000	0.000	0.000
135	A	136	SER	0	-0.029	-0.022	48.311	0.000	0.000	0.000	0.000	0.000	0.000
136	A	137	TRP	0	-0.039	-0.016	41.693	0.000	0.000	0.000	0.000	0.000	0.000
137	A	138	ASN	0	0.031	0.000	43.893	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	139	LYS	1	0.941	0.999	43.444	0.020	0.020	0.000	0.000	0.000	0.000
139	A	140	ILE	0	0.020	0.009	42.311	0.000	0.000	0.000	0.000	0.000	0.000
140	A	141	ILE	0	-0.031	-0.008	38.473	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	142	SER	0	-0.029	-0.032	38.747	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	143	VAL	0	-0.034	-0.008	38.960	0.001	0.001	0.000	0.000	0.000	0.000
143	A	144	ASP	-1	-0.877	-0.962	38.188	-0.030	-0.030	0.000	0.000	0.000	0.000
144	A	145	LEU	0	-0.032	-0.016	33.036	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	146	ASN	0	-0.016	-0.016	34.251	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	147	GLY	0	0.075	0.050	34.553	0.001	0.001	0.000	0.000	0.000	0.000
147	A	148	VAL	0	-0.019	-0.011	31.381	0.004	0.004	0.000	0.000	0.000	0.000
148	A	149	TYR	0	0.001	0.004	27.275	0.000	0.000	0.000	0.000	0.000	0.000
149	A	150	TYR	0	0.018	0.024	30.010	0.001	0.001	0.000	0.000	0.000	0.000
150	A	151	CYS	0	-0.009	0.003	30.949	0.005	0.005	0.000	0.000	0.000	0.000
151	A	152	SER	0	-0.053	-0.037	26.648	0.002	0.002	0.000	0.000	0.000	0.000
152	A	153	HIS	0	0.035	0.011	26.120	0.011	0.011	0.000	0.000	0.000	0.000
153	A	154	ASN	0	-0.016	-0.035	26.234	0.007	0.007	0.000	0.000	0.000	0.000
154	A	155	ILE	0	0.043	0.021	26.105	0.008	0.008	0.000	0.000	0.000	0.000
155	A	156	GLY	0	0.048	0.033	23.156	0.009	0.009	0.000	0.000	0.000	0.000
156	A	157	LYS	1	0.897	0.953	22.004	0.010	0.010	0.000	0.000	0.000	0.000
157	A	158	ILE	0	-0.028	0.003	22.735	0.015	0.015	0.000	0.000	0.000	0.000
158	A	159	PHE	0	-0.019	-0.004	21.775	0.012	0.012	0.000	0.000	0.000	0.000
159	A	160	LYS	1	0.956	0.975	15.699	0.025	0.025	0.000	0.000	0.000	0.000
160	A	161	LYS	1	0.821	0.914	18.573	-0.047	-0.047	0.000	0.000	0.000	0.000
161	A	162	ASN	0	-0.012	-0.010	20.398	0.034	0.034	0.000	0.000	0.000	0.000
162	A	163	GLY	0	-0.028	0.000	17.804	0.021	0.021	0.000	0.000	0.000	0.000
163	A	164	LYS	1	0.899	0.950	18.517	-0.139	-0.139	0.000	0.000	0.000	0.000
164	A	165	GLY	0	0.088	0.033	21.391	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	166	SER	0	-0.119	-0.044	23.023	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	167	LEU	0	0.011	-0.003	25.541	0.002	0.002	0.000	0.000	0.000	0.000
167	A	168	ILE	0	-0.008	-0.002	27.281	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	169	ILE	0	0.009	-0.007	28.882	0.002	0.002	0.000	0.000	0.000	0.000
169	A	170	THR	0	0.003	0.008	32.030	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	171	SER	0	-0.036	-0.019	35.116	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	172	SER	0	0.058	0.024	36.889	0.003	0.003	0.000	0.000	0.000	0.000
172	A	173	ILE	0	-0.038	-0.019	40.430	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	174	SER	0	0.079	0.025	43.620	0.000	0.000	0.000	0.000	0.000	0.000
174	A	175	GLY	0	0.002	-0.004	44.324	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	176	LYS	1	0.873	0.948	41.575	0.031	0.031	0.000	0.000	0.000	0.000
176	A	177	ILE	0	-0.010	0.008	47.263	0.001	0.001	0.000	0.000	0.000	0.000
177	A	178	VAL	0	0.144	0.071	50.210	0.000	0.000	0.000	0.000	0.000	0.000
178	A	179	ASN	0	0.003	0.022	50.475	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	180	ILE	0	0.164	-0.208	49.514	0.001	0.001	0.000	0.000	0.000	0.000
180	A	181	PRO	0	0.202	-0.069	47.753	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	182	GLN	0	-0.223	0.223	50.126	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	183	LEU	0	0.110	0.108	49.006	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	184	GLN	0	-0.282	-0.104	47.103	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	185	ALA	0	-0.036	-0.005	45.098	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	186	PRO	0	0.052	0.027	43.404	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	187	TYR	0	0.027	0.016	42.014	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	188	ASN	0	0.027	0.001	40.859	0.000	0.000	0.000	0.000	0.000	0.000
188	A	189	THR	0	-0.021	-0.006	39.120	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	190	ALA	0	0.020	0.012	37.620	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	191	LYS	1	0.942	0.984	36.224	0.040	0.040	0.000	0.000	0.000	0.000
191	A	192	ALA	0	-0.023	-0.016	35.063	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	193	ALA	0	0.006	0.005	33.152	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	194	CYS	0	0.014	0.012	31.551	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	195	THR	0	-0.040	-0.008	30.417	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	196	HIS	0	0.010	-0.001	26.866	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	197	LEU	0	-0.010	-0.005	26.828	-0.010	-0.010	0.000	0.000	0.000	0.000
197	A	198	ALA	0	0.024	0.007	25.797	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	199	LYS	1	0.902	0.961	24.447	0.088	0.088	0.000	0.000	0.000	0.000
199	A	200	SER	0	0.020	-0.003	22.404	-0.016	-0.016	0.000	0.000	0.000	0.000
200	A	201	LEU	0	-0.010	-0.007	21.025	-0.011	-0.011	0.000	0.000	0.000	0.000
201	A	202	ALA	0	-0.026	0.007	20.520	0.003	0.003	0.000	0.000	0.000	0.000
202	A	203	ILE	0	-0.035	-0.021	17.112	0.000	0.000	0.000	0.000	0.000	0.000
203	A	204	GLU	-1	-0.951	-0.980	16.242	-0.136	-0.136	0.000	0.000	0.000	0.000
204	A	205	TRP	0	0.009	-0.011	16.549	0.018	0.018	0.000	0.000	0.000	0.000
205	A	206	ALA	0	-0.008	0.017	14.637	0.030	0.030	0.000	0.000	0.000	0.000
206	A	207	PRO	0	-0.056	-0.028	11.976	0.026	0.026	0.000	0.000	0.000	0.000
207	A	208	PHE	0	-0.033	-0.009	13.742	0.051	0.051	0.000	0.000	0.000	0.000
208	A	209	ALA	0	-0.024	-0.001	17.134	0.012	0.012	0.000	0.000	0.000	0.000
209	A	210	ARG	1	0.821	0.933	19.543	-0.032	-0.032	0.000	0.000	0.000	0.000
210	A	211	VAL	0	0.020	0.012	22.022	0.007	0.007	0.000	0.000	0.000	0.000
211	A	212	ASN	0	-0.038	-0.027	24.521	-0.019	-0.019	0.000	0.000	0.000	0.000
212	A	213	THR	0	0.001	-0.003	27.468	0.002	0.002	0.000	0.000	0.000	0.000
213	A	214	ILE	0	-0.008	0.008	31.010	0.001	0.001	0.000	0.000	0.000	0.000
214	A	215	SER	0	-0.030	-0.058	34.241	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	216	PRO	0	-0.010	0.019	37.010	0.000	0.000	0.000	0.000	0.000	0.000
216	A	217	GLY	0	0.008	-0.010	40.452	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	218	TYR	0	-0.039	-0.034	43.476	0.000	0.000	0.000	0.000	0.000	0.000
218	A	219	ILE	0	-0.005	0.007	43.281	0.001	0.001	0.000	0.000	0.000	0.000
219	A	220	ASP	-1	-0.912	-0.937	47.166	-0.009	-0.009	0.000	0.000	0.000	0.000
220	A	221	THR	0	-0.042	-0.031	46.228	0.002	0.002	0.000	0.000	0.000	0.000
221	A	222	ASP	-1	-0.792	-0.903	47.704	-0.009	-0.009	0.000	0.000	0.000	0.000
222	A	223	ILE	0	-0.076	-0.027	45.591	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	224	THR	0	-0.098	-0.084	48.718	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	225	ASP	-1	-0.869	-0.931	51.174	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	226	PHE	0	-0.079	-0.033	51.226	0.000	0.000	0.000	0.000	0.000	0.000
226	A	227	ALA	0	-0.015	-0.010	53.712	0.000	0.000	0.000	0.000	0.000	0.000
227	A	228	SER	0	0.050	0.021	55.782	0.001	0.001	0.000	0.000	0.000	0.000
228	A	229	LYS	1	1.005	0.981	57.927	0.010	0.010	0.000	0.000	0.000	0.000
229	A	230	ASP	-1	-0.949	-0.974	59.561	-0.018	-0.018	0.000	0.000	0.000	0.000
230	A	231	MET	0	-0.055	-0.010	54.885	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	232	LYS	1	0.934	0.965	53.408	0.012	0.012	0.000	0.000	0.000	0.000
232	A	233	ALA	0	0.004	0.012	55.140	0.000	0.000	0.000	0.000	0.000	0.000
233	A	234	LYS	1	0.971	0.975	54.452	0.023	0.023	0.000	0.000	0.000	0.000
234	A	235	TRP	0	-0.003	0.002	50.930	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	236	TRP	0	-0.014	-0.010	51.662	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	237	GLN	0	-0.044	-0.027	53.567	0.000	0.000	0.000	0.000	0.000	0.000
237	A	238	LEU	0	-0.030	-0.010	50.426	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	239	THR	0	-0.033	0.004	47.798	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	240	PRO	0	0.022	0.024	46.678	0.002	0.002	0.000	0.000	0.000	0.000
240	A	241	LEU	0	-0.018	-0.012	46.129	0.001	0.001	0.000	0.000	0.000	0.000
241	A	242	GLY	0	-0.030	0.008	49.850	0.002	0.002	0.000	0.000	0.000	0.000
242	A	243	ARG	1	0.710	0.808	47.967	0.011	0.011	0.000	0.000	0.000	0.000
243	A	244	GLU	-1	-0.834	-0.922	49.467	-0.015	-0.015	0.000	0.000	0.000	0.000
244	A	245	GLY	0	-0.010	-0.012	46.401	0.001	0.001	0.000	0.000	0.000	0.000
245	A	246	LEU	0	0.065	0.017	47.285	0.000	0.000	0.000	0.000	0.000	0.000
246	A	247	THR	0	0.065	0.028	44.527	0.000	0.000	0.000	0.000	0.000	0.000
247	A	248	GLN	0	0.045	0.016	43.477	0.000	0.000	0.000	0.000	0.000	0.000
248	A	249	GLU	-1	-0.835	-0.879	43.473	-0.007	-0.007	0.000	0.000	0.000	0.000
249	A	250	LEU	0	-0.023	-0.004	40.122	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	251	VAL	0	0.032	0.023	38.580	0.000	0.000	0.000	0.000	0.000	0.000
251	A	252	GLY	0	0.019	0.009	37.768	0.002	0.002	0.000	0.000	0.000	0.000
252	A	253	GLY	0	0.020	0.010	35.220	0.002	0.002	0.000	0.000	0.000	0.000
253	A	254	TYR	0	0.032	-0.020	33.585	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	255	LEU	0	0.020	0.022	33.062	0.003	0.003	0.000	0.000	0.000	0.000
255	A	256	TYR	0	-0.031	0.000	28.997	0.003	0.003	0.000	0.000	0.000	0.000
256	A	257	LEU	0	0.010	0.007	28.267	0.003	0.003	0.000	0.000	0.000	0.000
257	A	258	ALA	0	0.002	0.023	28.027	0.003	0.003	0.000	0.000	0.000	0.000
258	A	259	SER	0	-0.015	-0.001	28.522	0.009	0.009	0.000	0.000	0.000	0.000
259	A	260	ASN	0	-0.039	-0.037	25.364	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	261	ALA	0	0.027	0.010	26.611	0.003	0.003	0.000	0.000	0.000	0.000
261	A	262	SER	0	-0.006	0.000	26.321	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	263	THR	0	-0.044	-0.026	21.506	-0.011	-0.011	0.000	0.000	0.000	0.000
263	A	264	PHE	0	-0.001	-0.002	17.758	0.001	0.001	0.000	0.000	0.000	0.000
264	A	265	THR	0	-0.023	0.009	21.925	-0.015	-0.015	0.000	0.000	0.000	0.000
265	A	266	THR	0	0.107	0.047	19.518	0.014	0.014	0.000	0.000	0.000	0.000
266	A	267	GLY	0	0.039	0.019	23.002	-0.014	-0.014	0.000	0.000	0.000	0.000
267	A	268	SER	0	-0.119	-0.055	24.168	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	269	ASP	-1	-0.817	-0.899	27.271	-0.045	-0.045	0.000	0.000	0.000	0.000
269	A	270	VAL	0	-0.011	0.005	30.940	0.001	0.001	0.000	0.000	0.000	0.000
270	A	271	VAL	0	-0.006	0.013	33.341	0.002	0.002	0.000	0.000	0.000	0.000
271	A	272	ILE	0	-0.031	-0.012	36.863	0.002	0.002	0.000	0.000	0.000	0.000
272	A	273	ASP	-1	-0.773	-0.911	39.848	-0.031	-0.031	0.000	0.000	0.000	0.000
273	A	274	GLY	0	0.013	0.010	42.851	0.000	0.000	0.000	0.000	0.000	0.000
274	A	275	GLY	0	0.007	0.000	43.224	0.000	0.000	0.000	0.000	0.000	0.000
275	A	276	TYR	0	-0.050	-0.031	44.109	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	277	THR	0	-0.047	-0.022	39.060	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	278	CYS	0	-0.036	-0.006	41.595	-0.002	-0.002	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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