FMO DATABASE

FMODB ID: N9M8Q

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	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	277
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3581810.394739
FMO2-HF: Nuclear repulsion	3477548.206961
FMO2-HF: Total energy	-104262.187778
FMO2-MP2: Total energy	-104569.010383

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.
-0.379	0.993	3.466	-2.639	-2.197	-0.002

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 : 0.012 / q_NPA : -0.006

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	0.036	0.029	3.806	-0.025	1.198	-0.008	-0.633	-0.583	0.003
4	A	5	GLU	-1	-0.765	-0.868	3.747	-1.063	-0.785	0.002	-0.033	-0.246	0.000
5	A	6	SER	0	-0.015	-0.008	5.747	0.276	0.276	0.000	0.000	0.000	0.000
6	A	7	TYR	0	0.000	-0.008	8.998	-0.049	-0.049	0.000	0.000	0.000	0.000
7	A	8	CYS	0	-0.066	-0.031	12.253	0.042	0.042	0.000	0.000	0.000	0.000
8	A	9	ASN	0	0.065	0.022	11.720	0.054	0.054	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.847	0.894	7.157	0.739	0.739	0.000	0.000	0.000	0.000
10	A	11	GLU	-1	-0.868	-0.908	7.309	0.975	0.975	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.066	-0.032	8.629	0.142	0.142	0.000	0.000	0.000	0.000
12	A	13	GLY	0	-0.019	0.012	4.766	0.201	0.228	-0.001	-0.005	-0.020	0.000
13	A	14	PRO	0	-0.029	-0.031	2.144	-1.128	-1.287	3.441	-1.987	-1.294	-0.005
14	A	15	LEU	0	-0.044	0.017	3.673	-0.028	-0.025	0.032	0.019	-0.054	0.000
15	A	16	PRO	0	-0.036	-0.024	6.743	-0.268	-0.268	0.000	0.000	0.000	0.000
16	A	17	THR	0	0.084	0.030	9.156	0.141	0.141	0.000	0.000	0.000	0.000
17	A	18	LYS	1	0.856	0.920	10.423	-0.480	-0.480	0.000	0.000	0.000	0.000
18	A	19	ALA	0	0.045	0.033	12.852	-0.028	-0.028	0.000	0.000	0.000	0.000
19	A	20	PRO	0	0.037	0.008	16.329	0.040	0.040	0.000	0.000	0.000	0.000
20	A	21	THR	0	-0.018	-0.009	19.022	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	22	LEU	0	-0.020	-0.006	21.673	0.005	0.005	0.000	0.000	0.000	0.000
22	A	23	SER	0	0.032	0.018	25.096	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	24	LYS	1	0.960	0.980	28.652	-0.062	-0.062	0.000	0.000	0.000	0.000
24	A	25	ASN	0	-0.043	-0.027	30.215	-0.015	-0.015	0.000	0.000	0.000	0.000
25	A	26	VAL	0	0.067	0.023	31.874	0.007	0.007	0.000	0.000	0.000	0.000
26	A	27	LEU	0	0.028	0.006	32.943	0.003	0.003	0.000	0.000	0.000	0.000
27	A	28	ASP	-1	-0.826	-0.914	31.907	0.092	0.092	0.000	0.000	0.000	0.000
28	A	29	LEU	0	-0.080	-0.029	27.603	0.010	0.010	0.000	0.000	0.000	0.000
29	A	30	PHE	0	0.012	-0.016	30.347	0.005	0.005	0.000	0.000	0.000	0.000
30	A	31	SER	0	-0.068	-0.014	32.689	0.000	0.000	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.028	-0.018	31.155	0.009	0.009	0.000	0.000	0.000	0.000
32	A	33	LYS	1	0.995	1.004	33.074	-0.096	-0.096	0.000	0.000	0.000	0.000
33	A	34	GLY	0	-0.057	-0.022	31.856	0.006	0.006	0.000	0.000	0.000	0.000
34	A	35	LYS	1	0.871	0.953	26.799	-0.155	-0.155	0.000	0.000	0.000	0.000
35	A	36	VAL	0	0.031	0.020	30.698	-0.012	-0.012	0.000	0.000	0.000	0.000
36	A	37	ALA	0	-0.010	-0.007	31.056	0.008	0.008	0.000	0.000	0.000	0.000
37	A	38	SER	0	-0.004	-0.012	32.667	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	39	VAL	0	0.013	0.012	33.890	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	40	THR	0	0.065	0.046	35.466	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	41	GLY	0	0.018	-0.019	38.221	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	42	SER	0	-0.039	-0.035	40.088	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	43	SER	0	0.042	0.021	42.562	0.001	0.001	0.000	0.000	0.000	0.000
43	A	44	GLY	0	-0.047	-0.051	45.780	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	45	GLY	0	0.074	0.059	45.395	0.001	0.001	0.000	0.000	0.000	0.000
45	A	46	ILE	0	-0.015	-0.025	40.186	0.001	0.001	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.046	0.024	40.298	0.003	0.003	0.000	0.000	0.000	0.000
47	A	48	TRP	0	-0.039	-0.004	41.052	0.005	0.005	0.000	0.000	0.000	0.000
48	A	49	ALA	0	0.047	0.028	43.135	0.002	0.002	0.000	0.000	0.000	0.000
49	A	50	VAL	0	-0.019	-0.008	36.625	0.001	0.001	0.000	0.000	0.000	0.000
50	A	51	ALA	0	0.012	0.007	39.056	0.005	0.005	0.000	0.000	0.000	0.000
51	A	52	GLU	-1	-0.782	-0.872	40.073	0.060	0.060	0.000	0.000	0.000	0.000
52	A	53	ALA	0	-0.001	-0.005	39.743	0.001	0.001	0.000	0.000	0.000	0.000
53	A	54	TYR	0	-0.045	-0.059	33.366	0.003	0.003	0.000	0.000	0.000	0.000
54	A	55	ALA	0	0.044	0.035	37.784	0.005	0.005	0.000	0.000	0.000	0.000
55	A	56	GLN	0	-0.057	-0.026	40.293	0.001	0.001	0.000	0.000	0.000	0.000
56	A	57	ALA	0	-0.058	-0.020	36.154	0.000	0.000	0.000	0.000	0.000	0.000
57	A	58	GLY	0	-0.029	-0.031	36.727	0.005	0.005	0.000	0.000	0.000	0.000
58	A	59	ALA	0	-0.019	0.004	34.624	0.007	0.007	0.000	0.000	0.000	0.000
59	A	60	ASP	-1	-0.797	-0.895	35.590	0.117	0.117	0.000	0.000	0.000	0.000
60	A	61	VAL	0	-0.028	-0.018	35.847	0.004	0.004	0.000	0.000	0.000	0.000
61	A	62	ALA	0	-0.017	0.012	36.145	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	63	ILE	0	0.010	0.005	37.863	0.000	0.000	0.000	0.000	0.000	0.000
63	A	64	TRP	0	-0.036	-0.029	34.835	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	65	TYR	0	-0.039	-0.021	41.278	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	66	ASN	0	0.012	-0.012	44.228	0.003	0.003	0.000	0.000	0.000	0.000
66	A	67	SER	0	0.014	0.010	46.497	0.001	0.001	0.000	0.000	0.000	0.000
67	A	68	HIS	0	0.029	0.008	50.065	0.001	0.001	0.000	0.000	0.000	0.000
68	A	69	PRO	0	0.007	0.000	49.132	0.002	0.002	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.044	0.013	46.131	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.853	-0.928	47.242	0.072	0.072	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.910	-0.958	48.482	0.052	0.052	0.000	0.000	0.000	0.000
72	A	73	LYS	1	0.881	0.952	46.786	-0.052	-0.052	0.000	0.000	0.000	0.000
73	A	74	ALA	0	0.030	0.006	44.412	0.001	0.001	0.000	0.000	0.000	0.000
74	A	75	GLU	-1	-0.828	-0.896	45.598	0.064	0.064	0.000	0.000	0.000	0.000
75	A	76	HIS	0	-0.013	0.000	47.715	0.000	0.000	0.000	0.000	0.000	0.000
76	A	77	LEU	0	0.007	0.003	41.675	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	78	GLN	0	-0.020	-0.005	44.190	0.005	0.005	0.000	0.000	0.000	0.000
78	A	79	LYS	1	0.764	0.861	45.759	-0.059	-0.059	0.000	0.000	0.000	0.000
79	A	80	THR	0	-0.067	-0.032	47.844	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	81	TYR	0	-0.067	-0.070	43.418	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	82	GLY	0	-0.050	0.009	43.817	0.002	0.002	0.000	0.000	0.000	0.000
82	A	83	VAL	0	-0.045	-0.019	38.849	0.004	0.004	0.000	0.000	0.000	0.000
83	A	84	HIS	0	-0.018	-0.020	38.478	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	85	SER	0	-0.031	-0.034	39.863	0.000	0.000	0.000	0.000	0.000	0.000
85	A	86	LYS	1	0.856	0.917	40.940	-0.105	-0.105	0.000	0.000	0.000	0.000
86	A	87	ALA	0	-0.006	0.007	41.439	0.002	0.002	0.000	0.000	0.000	0.000
87	A	88	TYR	0	-0.048	-0.059	38.959	0.002	0.002	0.000	0.000	0.000	0.000
88	A	89	LYS	1	0.909	0.962	42.342	-0.061	-0.061	0.000	0.000	0.000	0.000
89	A	90	CYS	0	-0.039	-0.015	39.248	0.003	0.003	0.000	0.000	0.000	0.000
90	A	91	ASN	0	0.032	0.029	42.065	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	92	ILE	0	0.051	0.017	36.600	0.003	0.003	0.000	0.000	0.000	0.000
92	A	93	SER	0	0.015	-0.011	38.167	0.001	0.001	0.000	0.000	0.000	0.000
93	A	94	ASP	-1	-0.841	-0.895	39.958	0.074	0.074	0.000	0.000	0.000	0.000
94	A	95	PRO	0	-0.002	0.003	35.451	0.005	0.005	0.000	0.000	0.000	0.000
95	A	96	LYS	1	0.891	0.936	34.614	-0.100	-0.100	0.000	0.000	0.000	0.000
96	A	97	SER	0	0.030	-0.013	37.682	0.005	0.005	0.000	0.000	0.000	0.000
97	A	98	VAL	0	-0.038	-0.013	33.479	0.005	0.005	0.000	0.000	0.000	0.000
98	A	99	GLU	-1	-0.870	-0.926	31.315	0.145	0.145	0.000	0.000	0.000	0.000
99	A	100	GLU	-1	-0.918	-0.948	33.927	0.108	0.108	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.010	-0.021	36.485	0.003	0.003	0.000	0.000	0.000	0.000
101	A	102	ILE	0	-0.025	-0.009	30.240	0.002	0.002	0.000	0.000	0.000	0.000
102	A	103	SER	0	-0.015	-0.022	32.337	0.012	0.012	0.000	0.000	0.000	0.000
103	A	104	GLN	0	-0.087	-0.046	33.356	0.007	0.007	0.000	0.000	0.000	0.000
104	A	105	GLN	0	0.050	0.048	34.278	0.007	0.007	0.000	0.000	0.000	0.000
105	A	106	GLU	-1	-0.797	-0.887	27.799	0.234	0.234	0.000	0.000	0.000	0.000
106	A	107	LYS	1	0.836	0.917	32.278	-0.134	-0.134	0.000	0.000	0.000	0.000
107	A	108	ASP	-1	-0.784	-0.838	34.688	0.116	0.116	0.000	0.000	0.000	0.000
108	A	109	PHE	0	-0.022	-0.016	33.984	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	110	GLY	0	-0.018	0.012	31.924	0.004	0.004	0.000	0.000	0.000	0.000
110	A	111	THR	0	-0.023	-0.031	27.007	0.024	0.024	0.000	0.000	0.000	0.000
111	A	112	ILE	0	0.006	0.001	28.154	-0.017	-0.017	0.000	0.000	0.000	0.000
112	A	113	ASP	-1	-0.870	-0.927	26.627	0.220	0.220	0.000	0.000	0.000	0.000
113	A	114	VAL	0	-0.045	-0.032	26.805	0.001	0.001	0.000	0.000	0.000	0.000
114	A	115	PHE	0	0.029	0.011	29.099	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	116	VAL	0	0.008	0.000	30.532	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	117	ALA	0	0.022	0.018	32.512	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	118	ASN	0	0.014	-0.003	34.233	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	119	ALA	0	0.009	0.013	37.153	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	120	GLY	0	0.051	0.037	38.388	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	121	VAL	0	-0.041	-0.030	39.877	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	122	THR	0	-0.010	0.013	41.239	0.001	0.001	0.000	0.000	0.000	0.000
122	A	123	TRP	0	0.048	0.025	43.710	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	124	THR	0	-0.004	-0.012	43.099	0.002	0.002	0.000	0.000	0.000	0.000
124	A	125	GLN	0	-0.081	-0.047	42.616	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	126	GLY	0	-0.018	-0.002	45.805	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	127	PRO	0	-0.041	0.007	49.144	0.001	0.001	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.887	-0.971	51.485	0.033	0.033	0.000	0.000	0.000	0.000
128	A	129	ILE	0	-0.062	-0.035	53.733	0.000	0.000	0.000	0.000	0.000	0.000
129	A	130	ASP	-1	-0.773	-0.830	51.612	0.026	0.026	0.000	0.000	0.000	0.000
130	A	131	VAL	0	-0.064	-0.024	54.045	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	132	ASP	-1	-0.838	-0.930	52.871	0.016	0.016	0.000	0.000	0.000	0.000
132	A	133	ASN	0	0.018	-0.003	51.262	0.001	0.001	0.000	0.000	0.000	0.000
133	A	134	TYR	0	-0.042	-0.029	49.250	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.833	-0.915	48.214	0.029	0.029	0.000	0.000	0.000	0.000
135	A	136	SER	0	-0.008	-0.030	48.310	0.002	0.002	0.000	0.000	0.000	0.000
136	A	137	TRP	0	-0.049	-0.026	41.851	0.001	0.001	0.000	0.000	0.000	0.000
137	A	138	ASN	0	0.021	-0.003	43.895	0.001	0.001	0.000	0.000	0.000	0.000
138	A	139	LYS	1	0.853	0.937	43.443	-0.026	-0.026	0.000	0.000	0.000	0.000
139	A	140	ILE	0	0.021	0.007	42.347	0.004	0.004	0.000	0.000	0.000	0.000
140	A	141	ILE	0	-0.019	-0.004	38.428	0.003	0.003	0.000	0.000	0.000	0.000
141	A	142	SER	0	-0.013	-0.021	38.747	0.005	0.005	0.000	0.000	0.000	0.000
142	A	143	VAL	0	-0.056	-0.023	38.958	0.006	0.006	0.000	0.000	0.000	0.000
143	A	144	ASP	-1	-0.827	-0.931	38.186	0.044	0.044	0.000	0.000	0.000	0.000
144	A	145	LEU	0	-0.016	-0.007	32.948	0.000	0.000	0.000	0.000	0.000	0.000
145	A	146	ASN	0	-0.009	-0.014	34.250	0.005	0.005	0.000	0.000	0.000	0.000
146	A	147	GLY	0	0.078	0.054	34.551	0.007	0.007	0.000	0.000	0.000	0.000
147	A	148	VAL	0	-0.014	-0.009	31.397	0.009	0.009	0.000	0.000	0.000	0.000
148	A	149	TYR	0	0.004	0.006	27.065	0.010	0.010	0.000	0.000	0.000	0.000
149	A	150	TYR	0	0.013	0.012	30.007	0.012	0.012	0.000	0.000	0.000	0.000
150	A	151	CYS	0	-0.018	-0.008	30.944	0.011	0.011	0.000	0.000	0.000	0.000
151	A	152	SER	0	-0.044	-0.019	26.649	0.012	0.012	0.000	0.000	0.000	0.000
152	A	153	HIS	0	0.031	0.011	26.119	0.021	0.021	0.000	0.000	0.000	0.000
153	A	154	ASN	0	0.007	-0.021	26.229	0.026	0.026	0.000	0.000	0.000	0.000
154	A	155	ILE	0	0.045	0.025	25.972	0.012	0.012	0.000	0.000	0.000	0.000
155	A	156	GLY	0	0.045	0.027	23.149	0.018	0.018	0.000	0.000	0.000	0.000
156	A	157	LYS	1	0.812	0.912	21.997	-0.141	-0.141	0.000	0.000	0.000	0.000
157	A	158	ILE	0	-0.005	0.010	22.727	0.034	0.034	0.000	0.000	0.000	0.000
158	A	159	PHE	0	-0.008	-0.005	21.838	0.014	0.014	0.000	0.000	0.000	0.000
159	A	160	LYS	1	0.871	0.926	14.718	-0.501	-0.501	0.000	0.000	0.000	0.000
160	A	161	LYS	1	0.758	0.864	18.564	-0.212	-0.212	0.000	0.000	0.000	0.000
161	A	162	ASN	0	-0.043	-0.031	20.412	0.039	0.039	0.000	0.000	0.000	0.000
162	A	163	GLY	0	-0.027	0.001	17.798	0.015	0.015	0.000	0.000	0.000	0.000
163	A	164	LYS	1	0.898	0.956	18.507	-0.326	-0.326	0.000	0.000	0.000	0.000
164	A	165	GLY	0	0.084	0.031	21.383	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	166	SER	0	-0.113	-0.042	23.017	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	167	LEU	0	0.003	-0.004	25.534	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	168	ILE	0	-0.028	-0.016	27.277	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	169	ILE	0	0.006	-0.004	28.933	0.002	0.002	0.000	0.000	0.000	0.000
169	A	170	THR	0	-0.001	-0.008	32.028	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	171	SER	0	-0.026	-0.015	35.201	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	172	SER	0	0.023	-0.009	36.888	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	173	ILE	0	-0.051	-0.027	40.429	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	174	SER	0	0.079	0.035	43.620	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	175	GLY	0	0.002	-0.012	44.324	0.000	0.000	0.000	0.000	0.000	0.000
175	A	176	LYS	1	0.853	0.934	41.828	-0.020	-0.020	0.000	0.000	0.000	0.000
176	A	177	ILE	0	-0.018	0.005	47.264	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	178	VAL	0	0.022	0.009	50.210	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	179	ASN	0	-0.072	-0.022	50.476	0.000	0.000	0.000	0.000	0.000	0.000
179	A	180	ILE	0	0.069	-0.043	52.120	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	181	PRO	0	-0.019	0.101	49.127	0.002	0.002	0.000	0.000	0.000	0.000
181	A	182	GLN	0	0.016	-0.018	50.653	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	183	LEU	0	0.066	0.008	49.087	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	184	GLN	0	-0.005	0.004	46.801	0.000	0.000	0.000	0.000	0.000	0.000
184	A	185	ALA	0	-0.003	0.003	45.116	0.000	0.000	0.000	0.000	0.000	0.000
185	A	186	PRO	0	0.039	0.038	43.406	0.000	0.000	0.000	0.000	0.000	0.000
186	A	187	TYR	0	0.012	0.007	42.015	0.000	0.000	0.000	0.000	0.000	0.000
187	A	188	ASN	0	-0.014	-0.018	40.859	0.003	0.003	0.000	0.000	0.000	0.000
188	A	189	THR	0	-0.016	-0.015	39.164	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	190	ALA	0	0.015	0.010	37.622	0.000	0.000	0.000	0.000	0.000	0.000
190	A	191	LYS	1	0.947	0.981	36.225	-0.013	-0.013	0.000	0.000	0.000	0.000
191	A	192	ALA	0	-0.029	-0.014	35.064	0.001	0.001	0.000	0.000	0.000	0.000
192	A	193	ALA	0	0.009	0.005	33.147	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	194	CYS	0	0.015	0.007	31.552	0.006	0.006	0.000	0.000	0.000	0.000
194	A	195	THR	0	-0.047	-0.014	30.417	0.004	0.004	0.000	0.000	0.000	0.000
195	A	196	HIS	0	0.020	0.006	26.618	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	197	LEU	0	-0.007	-0.001	26.585	0.002	0.002	0.000	0.000	0.000	0.000
197	A	198	ALA	0	0.029	0.006	25.797	0.009	0.009	0.000	0.000	0.000	0.000
198	A	199	LYS	1	0.842	0.923	24.435	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	200	SER	0	-0.005	-0.010	22.415	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	201	LEU	0	0.004	-0.006	21.026	0.008	0.008	0.000	0.000	0.000	0.000
201	A	202	ALA	0	-0.027	0.004	20.519	0.024	0.024	0.000	0.000	0.000	0.000
202	A	203	ILE	0	-0.027	-0.013	17.291	0.014	0.014	0.000	0.000	0.000	0.000
203	A	204	GLU	-1	-0.939	-0.979	16.243	0.196	0.196	0.000	0.000	0.000	0.000
204	A	205	TRP	0	0.013	-0.012	16.547	0.050	0.050	0.000	0.000	0.000	0.000
205	A	206	ALA	0	-0.010	0.018	14.651	0.038	0.038	0.000	0.000	0.000	0.000
206	A	207	PRO	0	-0.051	-0.032	11.887	0.011	0.011	0.000	0.000	0.000	0.000
207	A	208	PHE	0	-0.036	-0.010	13.737	0.044	0.044	0.000	0.000	0.000	0.000
208	A	209	ALA	0	-0.021	0.001	17.127	-0.022	-0.022	0.000	0.000	0.000	0.000
209	A	210	ARG	1	0.811	0.927	19.539	-0.148	-0.148	0.000	0.000	0.000	0.000
210	A	211	VAL	0	0.020	0.010	22.018	0.002	0.002	0.000	0.000	0.000	0.000
211	A	212	ASN	0	-0.033	-0.015	24.519	-0.026	-0.026	0.000	0.000	0.000	0.000
212	A	213	THR	0	-0.010	-0.025	27.467	0.006	0.006	0.000	0.000	0.000	0.000
213	A	214	ILE	0	-0.013	0.004	31.009	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	215	SER	0	-0.026	-0.057	34.239	0.001	0.001	0.000	0.000	0.000	0.000
215	A	216	PRO	0	-0.002	0.027	37.010	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	217	GLY	0	0.015	-0.009	40.451	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	218	TYR	0	-0.019	-0.018	43.476	0.003	0.003	0.000	0.000	0.000	0.000
218	A	219	ILE	0	-0.013	0.002	43.608	0.000	0.000	0.000	0.000	0.000	0.000
219	A	220	ASP	-1	-0.879	-0.925	47.165	0.022	0.022	0.000	0.000	0.000	0.000
220	A	221	THR	0	-0.047	-0.040	46.254	0.003	0.003	0.000	0.000	0.000	0.000
221	A	222	ASP	-1	-0.778	-0.881	47.563	0.038	0.038	0.000	0.000	0.000	0.000
222	A	223	ILE	0	-0.069	-0.029	45.525	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	224	THR	0	-0.072	-0.070	48.630	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	225	ASP	-1	-0.871	-0.933	51.173	0.027	0.027	0.000	0.000	0.000	0.000
225	A	226	PHE	0	-0.082	-0.032	51.050	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	227	ALA	0	-0.020	-0.006	53.685	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	228	SER	0	0.054	0.026	55.781	0.000	0.000	0.000	0.000	0.000	0.000
228	A	229	LYS	1	0.999	0.980	57.927	-0.011	-0.011	0.000	0.000	0.000	0.000
229	A	230	ASP	-1	-0.963	-0.980	59.561	0.006	0.006	0.000	0.000	0.000	0.000
230	A	231	MET	0	-0.019	0.001	54.849	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	232	LYS	1	0.850	0.905	52.962	-0.020	-0.020	0.000	0.000	0.000	0.000
232	A	233	ALA	0	-0.006	0.011	55.140	0.000	0.000	0.000	0.000	0.000	0.000
233	A	234	LYS	1	0.908	0.940	54.476	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	235	TRP	0	0.014	0.007	50.916	0.000	0.000	0.000	0.000	0.000	0.000
235	A	236	TRP	0	-0.034	-0.031	51.663	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	237	GLN	0	-0.026	-0.010	53.569	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	238	LEU	0	-0.012	-0.001	50.439	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	239	THR	0	-0.030	0.000	47.846	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	240	PRO	0	0.013	0.019	46.802	0.001	0.001	0.000	0.000	0.000	0.000
240	A	241	LEU	0	-0.024	-0.015	46.420	0.000	0.000	0.000	0.000	0.000	0.000
241	A	242	GLY	0	-0.025	0.010	49.850	0.001	0.001	0.000	0.000	0.000	0.000
242	A	243	ARG	1	0.715	0.810	48.123	-0.017	-0.017	0.000	0.000	0.000	0.000
243	A	244	GLU	-1	-0.768	-0.862	49.457	0.017	0.017	0.000	0.000	0.000	0.000
244	A	245	GLY	0	-0.008	-0.011	46.399	0.000	0.000	0.000	0.000	0.000	0.000
245	A	246	LEU	0	0.060	0.013	47.296	0.001	0.001	0.000	0.000	0.000	0.000
246	A	247	THR	0	0.065	0.026	44.520	0.000	0.000	0.000	0.000	0.000	0.000
247	A	248	GLN	0	0.027	0.008	43.474	0.004	0.004	0.000	0.000	0.000	0.000
248	A	249	GLU	-1	-0.812	-0.865	43.472	0.023	0.023	0.000	0.000	0.000	0.000
249	A	250	LEU	0	-0.014	-0.007	40.034	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	251	VAL	0	0.013	0.015	38.577	0.003	0.003	0.000	0.000	0.000	0.000
251	A	252	GLY	0	0.021	0.008	37.763	0.005	0.005	0.000	0.000	0.000	0.000
252	A	253	GLY	0	0.020	0.010	35.217	0.002	0.002	0.000	0.000	0.000	0.000
253	A	254	TYR	0	0.061	0.015	33.582	0.004	0.004	0.000	0.000	0.000	0.000
254	A	255	LEU	0	0.033	0.018	33.057	0.009	0.009	0.000	0.000	0.000	0.000
255	A	256	TYR	0	-0.014	0.017	28.846	0.008	0.008	0.000	0.000	0.000	0.000
256	A	257	LEU	0	0.015	0.031	28.228	0.007	0.007	0.000	0.000	0.000	0.000
257	A	258	ALA	0	0.005	0.029	28.022	0.013	0.013	0.000	0.000	0.000	0.000
258	A	259	SER	0	-0.016	-0.011	28.516	0.015	0.015	0.000	0.000	0.000	0.000
259	A	260	ASN	0	-0.021	-0.019	25.239	0.009	0.009	0.000	0.000	0.000	0.000
260	A	261	ALA	0	0.020	0.012	26.604	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	262	SER	0	-0.021	-0.030	26.684	-0.006	-0.006	0.000	0.000	0.000	0.000
262	A	263	THR	0	-0.027	-0.019	21.444	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	264	PHE	0	-0.008	-0.007	17.716	0.014	0.014	0.000	0.000	0.000	0.000
264	A	265	THR	0	0.012	0.011	21.923	-0.019	-0.019	0.000	0.000	0.000	0.000
265	A	266	THR	0	0.066	0.033	19.499	0.018	0.018	0.000	0.000	0.000	0.000
266	A	267	GLY	0	0.055	0.029	23.001	-0.019	-0.019	0.000	0.000	0.000	0.000
267	A	268	SER	0	-0.082	-0.036	24.169	-0.016	-0.016	0.000	0.000	0.000	0.000
268	A	269	ASP	-1	-0.823	-0.883	27.272	0.029	0.029	0.000	0.000	0.000	0.000
269	A	270	VAL	0	0.001	0.012	30.926	-0.005	-0.005	0.000	0.000	0.000	0.000
270	A	271	VAL	0	-0.010	0.009	33.341	0.004	0.004	0.000	0.000	0.000	0.000
271	A	272	ILE	0	-0.028	-0.012	36.863	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	273	ASP	-1	-0.763	-0.887	39.848	0.007	0.007	0.000	0.000	0.000	0.000
273	A	274	GLY	0	0.018	0.015	42.852	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	275	GLY	0	0.012	-0.001	43.226	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	276	TYR	0	-0.039	-0.025	44.139	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	277	THR	0	-0.012	-0.018	38.959	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	278	CYS	0	-0.085	-0.031	42.071	-0.005	-0.005	0.000	0.000	0.000	0.000

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