FMO DATABASE

FMODB ID: 43N9N

Calculation Name: 4FDY-A-Xray321

Preferred Name:

Target Type:

Ligand Name: cysteinesulfonic acid

ligand 3-letter code: OCS

PDB ID: 4FDY

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	296
LigandCharge	OCS=-1
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3799645.696736
FMO2-HF: Nuclear repulsion	3684469.072771
FMO2-HF: Total energy	-115176.623965
FMO2-MP2: Total energy	-115516.699824

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:45:ACE )

Summations of interaction energy for fragment #1(A:45:ACE )

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.
-2.757	-1.28	0.204	-0.852	-0.83	-0.002

Interaction energy analysis for fragmet #1(A:45:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.038 / q_NPA : -0.033

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	47	VAL	0	-0.082	-0.026	3.805	0.742	1.965	-0.006	-0.578	-0.639	-0.002
4	A	48	THR	0	0.013	0.009	6.195	0.012	0.012	0.000	0.000	0.000	0.000
5	A	49	VAL	0	-0.003	-0.003	9.665	0.136	0.136	0.000	0.000	0.000	0.000
6	A	50	SER	0	0.006	0.002	11.511	0.008	0.008	0.000	0.000	0.000	0.000
7	A	51	PRO	0	0.026	-0.002	14.612	-0.024	-0.024	0.000	0.000	0.000	0.000
8	A	52	GLU	-1	-0.868	-0.944	17.943	-0.038	-0.038	0.000	0.000	0.000	0.000
9	A	53	VAL	0	-0.024	-0.003	14.358	0.003	0.003	0.000	0.000	0.000	0.000
10	A	54	LEU	0	-0.029	-0.022	14.915	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	55	ALA	0	-0.026	-0.005	18.041	0.000	0.000	0.000	0.000	0.000	0.000
12	A	56	HIS	0	-0.012	-0.011	20.351	0.012	0.012	0.000	0.000	0.000	0.000
13	A	57	ARG	1	0.949	0.988	17.728	0.257	0.257	0.000	0.000	0.000	0.000
14	A	58	PRO	0	0.008	0.008	20.816	0.000	0.000	0.000	0.000	0.000	0.000
15	A	59	LEU	0	-0.018	-0.022	24.430	0.003	0.003	0.000	0.000	0.000	0.000
16	A	60	ILE	0	0.009	0.005	18.727	0.006	0.006	0.000	0.000	0.000	0.000
17	A	61	GLU	-1	-0.840	-0.936	20.847	-0.183	-0.183	0.000	0.000	0.000	0.000
18	A	62	LYS	1	0.810	0.931	23.467	0.069	0.069	0.000	0.000	0.000	0.000
19	A	63	TYR	0	0.005	-0.024	25.255	0.006	0.006	0.000	0.000	0.000	0.000
20	A	64	GLY	0	0.052	0.034	23.248	0.003	0.003	0.000	0.000	0.000	0.000
21	A	65	LYS	1	0.964	0.989	23.972	0.098	0.098	0.000	0.000	0.000	0.000
22	A	66	GLU	-1	-1.017	-1.002	26.932	-0.055	-0.055	0.000	0.000	0.000	0.000
23	A	67	TYR	0	-0.061	-0.045	25.777	0.012	0.012	0.000	0.000	0.000	0.000
24	A	68	GLY	0	-0.007	0.015	26.586	0.001	0.001	0.000	0.000	0.000	0.000
25	A	69	ILE	0	-0.011	-0.012	20.693	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	70	GLU	-1	-0.929	-0.984	20.996	-0.144	-0.144	0.000	0.000	0.000	0.000
27	A	71	ASP	-1	-0.944	-0.965	19.200	-0.257	-0.257	0.000	0.000	0.000	0.000
28	A	72	TYR	0	0.058	0.019	16.512	-0.039	-0.039	0.000	0.000	0.000	0.000
29	A	73	VAL	0	-0.001	-0.009	16.528	0.000	0.000	0.000	0.000	0.000	0.000
30	A	74	SER	0	0.000	-0.008	11.966	0.036	0.036	0.000	0.000	0.000	0.000
31	A	75	TYR	0	0.090	0.038	11.676	-0.023	-0.023	0.000	0.000	0.000	0.000
32	A	76	ILE	0	-0.006	0.006	13.379	0.045	0.045	0.000	0.000	0.000	0.000
33	A	77	LEU	0	-0.025	-0.010	13.567	0.030	0.030	0.000	0.000	0.000	0.000
34	A	78	ALA	0	0.030	0.014	9.526	0.040	0.040	0.000	0.000	0.000	0.000
35	A	79	ILE	0	-0.022	-0.012	11.188	0.079	0.079	0.000	0.000	0.000	0.000
36	A	80	MET	0	-0.001	0.012	13.856	0.036	0.036	0.000	0.000	0.000	0.000
37	A	81	GLN	0	0.013	0.010	10.835	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	82	VAL	0	-0.060	-0.022	10.453	0.055	0.055	0.000	0.000	0.000	0.000
39	A	83	GLU	-1	-0.868	-0.907	13.062	0.067	0.067	0.000	0.000	0.000	0.000
40	A	84	SER	0	-0.056	-0.045	16.858	0.006	0.006	0.000	0.000	0.000	0.000
41	A	85	GLY	0	-0.011	-0.001	15.613	0.010	0.010	0.000	0.000	0.000	0.000
42	A	86	GLY	0	-0.020	-0.016	16.617	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	87	THR	0	-0.077	-0.027	19.455	0.002	0.002	0.000	0.000	0.000	0.000
44	A	88	ALA	0	-0.008	-0.014	21.837	0.000	0.000	0.000	0.000	0.000	0.000
45	A	89	GLU	-1	-0.844	-0.927	23.842	-0.025	-0.025	0.000	0.000	0.000	0.000
46	A	90	ASP	-1	-0.761	-0.819	25.093	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	91	VAL	0	-0.002	0.004	20.164	0.007	0.007	0.000	0.000	0.000	0.000
48	A	92	MET	0	-0.035	-0.010	17.827	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	93	GLN	0	-0.055	-0.010	20.418	0.010	0.010	0.000	0.000	0.000	0.000
50	A	94	SER	0	-0.001	0.004	22.442	0.005	0.005	0.000	0.000	0.000	0.000
51	A	95	SER	0	-0.015	-0.035	24.276	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	96	GLU	-1	-0.806	-0.915	25.652	0.023	0.023	0.000	0.000	0.000	0.000
53	A	97	SER	0	-0.101	-0.046	24.897	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	98	LEU	0	-0.034	-0.016	26.984	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	99	GLY	0	-0.056	-0.023	30.141	0.000	0.000	0.000	0.000	0.000	0.000
56	A	100	LEU	0	-0.070	-0.028	30.878	0.001	0.001	0.000	0.000	0.000	0.000
57	A	101	PRO	0	-0.035	-0.021	30.579	0.003	0.003	0.000	0.000	0.000	0.000
58	A	102	PRO	0	0.055	0.033	27.057	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	103	ASN	0	-0.049	-0.031	25.822	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	104	SER	0	-0.029	-0.026	28.264	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	105	LEU	0	-0.061	-0.007	27.258	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	106	SER	0	-0.013	-0.024	28.915	0.000	0.000	0.000	0.000	0.000	0.000
63	A	107	THR	0	0.073	0.028	24.736	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	108	GLU	-1	-0.945	-0.978	26.026	-0.056	-0.056	0.000	0.000	0.000	0.000
65	A	109	GLU	-1	-0.897	-0.945	27.909	-0.023	-0.023	0.000	0.000	0.000	0.000
66	A	110	SER	0	0.014	0.004	24.153	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	111	ILE	0	0.029	0.012	22.261	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	112	LYS	1	0.906	0.969	24.049	0.038	0.038	0.000	0.000	0.000	0.000
69	A	113	GLN	0	0.007	-0.010	26.277	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	114	GLY	0	0.043	0.017	22.192	0.001	0.001	0.000	0.000	0.000	0.000
71	A	115	VAL	0	0.008	0.001	21.246	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	116	LYS	1	0.869	0.951	22.750	0.034	0.034	0.000	0.000	0.000	0.000
73	A	117	TYR	0	0.004	0.018	22.313	0.000	0.000	0.000	0.000	0.000	0.000
74	A	118	PHE	0	0.035	0.010	16.174	0.003	0.003	0.000	0.000	0.000	0.000
75	A	119	SER	0	-0.006	-0.021	21.391	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	120	GLU	-1	-0.879	-0.940	23.784	-0.035	-0.035	0.000	0.000	0.000	0.000
77	A	121	LEU	0	-0.055	-0.019	20.649	0.005	0.005	0.000	0.000	0.000	0.000
78	A	122	LEU	0	0.009	0.007	18.831	0.004	0.004	0.000	0.000	0.000	0.000
79	A	123	THR	0	0.006	0.008	22.494	0.001	0.001	0.000	0.000	0.000	0.000
80	A	124	SER	0	-0.035	-0.022	25.739	0.006	0.006	0.000	0.000	0.000	0.000
81	A	125	ALA	0	0.000	-0.016	21.980	0.007	0.007	0.000	0.000	0.000	0.000
82	A	126	GLU	-1	-0.892	-0.935	23.969	-0.095	-0.095	0.000	0.000	0.000	0.000
83	A	127	GLN	0	-0.087	-0.034	25.651	0.005	0.005	0.000	0.000	0.000	0.000
84	A	128	GLN	0	-0.094	-0.058	26.246	0.011	0.011	0.000	0.000	0.000	0.000
85	A	129	GLY	0	0.004	0.004	25.420	0.007	0.007	0.000	0.000	0.000	0.000
86	A	130	VAL	0	-0.076	-0.036	21.333	0.005	0.005	0.000	0.000	0.000	0.000
87	A	131	ASP	-1	-0.777	-0.877	16.658	-0.059	-0.059	0.000	0.000	0.000	0.000
88	A	132	ILE	0	0.058	0.017	13.857	0.024	0.024	0.000	0.000	0.000	0.000
89	A	133	ASP	-1	-0.817	-0.910	11.700	-0.120	-0.120	0.000	0.000	0.000	0.000
90	A	134	SER	0	-0.026	-0.038	14.274	0.044	0.044	0.000	0.000	0.000	0.000
91	A	135	VAL	0	-0.021	0.004	17.479	0.017	0.017	0.000	0.000	0.000	0.000
92	A	136	ILE	0	0.009	0.012	11.317	0.017	0.017	0.000	0.000	0.000	0.000
93	A	137	GLN	0	-0.012	-0.016	15.211	0.038	0.038	0.000	0.000	0.000	0.000
94	A	138	SER	0	-0.016	-0.024	16.461	0.015	0.015	0.000	0.000	0.000	0.000
95	A	139	TYR	0	-0.048	-0.022	17.298	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	140	ASN	0	0.043	0.043	16.993	0.019	0.019	0.000	0.000	0.000	0.000
97	A	141	TYR	0	-0.116	-0.096	19.026	0.009	0.009	0.000	0.000	0.000	0.000
98	A	142	GLY	0	0.049	0.031	21.580	0.000	0.000	0.000	0.000	0.000	0.000
99	A	143	GLY	0	0.060	0.009	23.297	0.001	0.001	0.000	0.000	0.000	0.000
100	A	144	GLY	0	-0.060	-0.030	25.230	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	145	PHE	0	-0.011	0.000	18.287	0.004	0.004	0.000	0.000	0.000	0.000
102	A	146	LEU	0	0.072	0.037	21.091	0.002	0.002	0.000	0.000	0.000	0.000
103	A	147	ASN	0	-0.013	-0.008	23.743	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	148	TYR	0	-0.015	-0.007	23.022	0.001	0.001	0.000	0.000	0.000	0.000
105	A	149	VAL	0	0.080	0.054	20.267	0.003	0.003	0.000	0.000	0.000	0.000
106	A	150	ARG	1	0.868	0.953	23.454	0.003	0.003	0.000	0.000	0.000	0.000
107	A	151	SER	0	-0.113	-0.058	26.177	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	152	HIS	0	-0.092	-0.051	24.765	0.004	0.004	0.000	0.000	0.000	0.000
109	A	153	GLY	0	0.034	0.012	24.048	0.005	0.005	0.000	0.000	0.000	0.000
110	A	154	LYS	1	0.812	0.915	23.460	0.016	0.016	0.000	0.000	0.000	0.000
111	A	155	LYS	1	1.018	1.012	18.285	0.025	0.025	0.000	0.000	0.000	0.000
112	A	156	TYR	0	0.079	0.034	12.820	0.036	0.036	0.000	0.000	0.000	0.000
113	A	157	THR	0	0.022	0.004	15.751	0.001	0.001	0.000	0.000	0.000	0.000
114	A	158	TYR	0	0.059	0.044	13.696	0.008	0.008	0.000	0.000	0.000	0.000
115	A	159	GLU	-1	-0.870	-0.949	15.657	0.168	0.168	0.000	0.000	0.000	0.000
116	A	160	LEU	0	-0.037	-0.007	19.197	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	161	ALA	0	0.022	0.007	16.739	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	162	GLU	-1	-0.918	-0.937	18.555	0.172	0.172	0.000	0.000	0.000	0.000
119	A	163	GLN	0	-0.056	-0.040	19.977	0.000	0.000	0.000	0.000	0.000	0.000
120	A	164	PHE	0	0.014	0.008	22.024	-0.010	-0.010	0.000	0.000	0.000	0.000
121	A	165	SER	0	0.014	-0.003	21.009	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	166	LYS	1	0.917	0.970	23.121	-0.097	-0.097	0.000	0.000	0.000	0.000
123	A	167	GLU	-1	-0.929	-0.955	25.537	0.049	0.049	0.000	0.000	0.000	0.000
124	A	168	LYS	1	0.891	0.952	25.810	-0.044	-0.044	0.000	0.000	0.000	0.000
125	A	169	SER	0	-0.042	-0.022	25.792	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	170	GLY	0	-0.018	-0.002	27.862	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	171	GLY	0	-0.034	-0.013	28.085	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	172	GLN	0	-0.022	-0.001	28.431	0.006	0.006	0.000	0.000	0.000	0.000
129	A	173	LYS	1	0.925	0.968	24.898	-0.117	-0.117	0.000	0.000	0.000	0.000
130	A	174	ALA	0	-0.014	-0.003	23.304	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	175	ASP	-1	-0.892	-0.952	22.383	0.202	0.202	0.000	0.000	0.000	0.000
132	A	176	TYR	0	0.001	-0.015	14.388	0.000	0.000	0.000	0.000	0.000	0.000
133	A	177	PRO	0	0.042	0.038	17.686	0.035	0.035	0.000	0.000	0.000	0.000
134	A	178	ASN	0	0.004	-0.019	11.701	0.087	0.087	0.000	0.000	0.000	0.000
135	A	179	PRO	0	0.021	0.003	10.801	-0.012	-0.012	0.000	0.000	0.000	0.000
136	A	180	ILE	0	0.014	0.021	6.938	0.048	0.048	0.000	0.000	0.000	0.000
137	A	181	ALA	0	0.010	0.005	10.436	-0.034	-0.034	0.000	0.000	0.000	0.000
138	A	182	ILE	0	-0.038	-0.013	14.014	-0.037	-0.037	0.000	0.000	0.000	0.000
139	A	183	PRO	0	-0.051	-0.029	12.004	-0.059	-0.059	0.000	0.000	0.000	0.000
140	A	184	VAL	0	-0.012	0.023	12.695	-0.029	-0.029	0.000	0.000	0.000	0.000
141	A	185	ASN	0	-0.012	-0.025	15.488	-0.028	-0.028	0.000	0.000	0.000	0.000
142	A	186	GLY	0	-0.009	-0.007	18.259	-0.035	-0.035	0.000	0.000	0.000	0.000
143	A	187	GLY	0	0.005	0.007	17.444	0.003	0.003	0.000	0.000	0.000	0.000
144	A	188	TRP	0	-0.038	-0.005	18.462	-0.036	-0.036	0.000	0.000	0.000	0.000
145	A	189	ARG	1	0.920	0.956	18.088	-0.148	-0.148	0.000	0.000	0.000	0.000
146	A	190	TYR	0	0.026	0.010	20.339	-0.021	-0.021	0.000	0.000	0.000	0.000
147	A	191	ASN	0	-0.059	-0.032	22.199	0.008	0.008	0.000	0.000	0.000	0.000
148	A	192	TYR	0	-0.060	-0.055	23.008	-0.014	-0.014	0.000	0.000	0.000	0.000
149	A	193	GLY	0	0.052	0.048	20.708	0.006	0.006	0.000	0.000	0.000	0.000
150	A	194	ASN	0	-0.020	-0.041	14.624	0.027	0.027	0.000	0.000	0.000	0.000
151	A	195	GLN	0	0.069	0.034	16.177	-0.026	-0.026	0.000	0.000	0.000	0.000
152	A	196	PHE	0	0.002	-0.009	11.844	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	197	TYR	0	-0.070	-0.068	11.151	0.069	0.069	0.000	0.000	0.000	0.000
154	A	198	VAL	0	0.054	0.036	9.948	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	199	GLN	0	0.015	0.000	7.365	-0.063	-0.063	0.000	0.000	0.000	0.000
156	A	200	LEU	0	-0.042	-0.023	6.288	0.228	0.228	0.000	0.000	0.000	0.000
157	A	201	VAL	0	0.019	0.002	7.553	-0.015	-0.015	0.000	0.000	0.000	0.000
158	A	202	SER	0	0.033	-0.004	5.241	-0.198	-0.198	0.000	0.000	0.000	0.000
159	A	203	GLN	0	-0.073	-0.023	2.711	-0.696	-0.396	0.209	-0.265	-0.244	0.000
160	A	204	TYR	0	-0.045	-0.025	3.786	-0.513	-0.559	0.001	-0.009	0.053	0.000
161	A	205	LEU	0	-0.016	0.010	5.413	0.179	0.179	0.000	0.000	0.000	0.000
162	A	206	THR	0	-0.035	-0.033	5.536	-0.910	-0.910	0.000	0.000	0.000	0.000
163	A	207	ASP	-1	-0.855	-0.917	7.243	-0.503	-0.503	0.000	0.000	0.000	0.000
164	A	208	THR	0	-0.080	-0.053	9.216	0.023	0.023	0.000	0.000	0.000	0.000
165	A	209	SER	0	-0.033	0.000	12.275	0.150	0.150	0.000	0.000	0.000	0.000
166	A	210	PRO	0	-0.021	-0.026	13.541	-0.028	-0.028	0.000	0.000	0.000	0.000
167	A	211	THR	0	0.082	0.057	12.606	-0.039	-0.039	0.000	0.000	0.000	0.000
168	A	212	GLU	-1	-0.928	-0.958	12.114	-0.343	-0.343	0.000	0.000	0.000	0.000
169	A	213	PHE	0	-0.097	-0.064	15.532	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	214	ASP	-1	-0.765	-0.863	15.810	-0.131	-0.131	0.000	0.000	0.000	0.000
171	A	215	ASP	-1	-0.873	-0.965	16.826	-0.040	-0.040	0.000	0.000	0.000	0.000
172	A	216	GLU	-1	-1.022	-1.005	18.824	-0.049	-0.049	0.000	0.000	0.000	0.000
173	A	217	THR	0	0.003	-0.020	20.442	0.007	0.007	0.000	0.000	0.000	0.000
174	A	218	VAL	0	-0.004	0.000	19.776	0.007	0.007	0.000	0.000	0.000	0.000
175	A	219	GLN	0	-0.043	-0.024	22.580	0.007	0.007	0.000	0.000	0.000	0.000
176	A	220	VAL	0	0.016	0.027	24.938	0.006	0.006	0.000	0.000	0.000	0.000
177	A	221	ILE	0	-0.016	-0.010	23.624	0.005	0.005	0.000	0.000	0.000	0.000
178	A	222	MET	0	-0.013	-0.012	26.078	0.004	0.004	0.000	0.000	0.000	0.000
179	A	223	ASP	-1	-0.928	-0.958	28.463	-0.026	-0.026	0.000	0.000	0.000	0.000
180	A	224	GLU	-1	-0.822	-0.882	30.537	-0.038	-0.038	0.000	0.000	0.000	0.000
181	A	225	ALA	0	0.022	-0.012	30.837	0.003	0.003	0.000	0.000	0.000	0.000
182	A	226	LEU	0	-0.039	-0.016	30.892	0.003	0.003	0.000	0.000	0.000	0.000
183	A	227	LYS	1	0.777	0.891	34.125	0.039	0.039	0.000	0.000	0.000	0.000
184	A	228	TYR	0	-0.078	-0.065	35.767	0.003	0.003	0.000	0.000	0.000	0.000
185	A	229	GLU	-1	-0.947	-0.962	36.182	-0.023	-0.023	0.000	0.000	0.000	0.000
186	A	230	GLY	0	0.007	-0.007	37.964	0.002	0.002	0.000	0.000	0.000	0.000
187	A	231	PHE	0	-0.102	-0.052	40.774	0.001	0.001	0.000	0.000	0.000	0.000
188	A	232	PRO	0	-0.004	0.012	42.135	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	233	TYR	0	0.022	0.029	39.941	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	234	VAL	0	-0.057	-0.032	42.908	0.002	0.002	0.000	0.000	0.000	0.000
191	A	235	PHE	0	-0.016	-0.002	43.407	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	236	GLY	0	0.004	-0.001	43.259	0.002	0.002	0.000	0.000	0.000	0.000
193	A	237	GLY	0	-0.053	-0.018	43.087	0.000	0.000	0.000	0.000	0.000	0.000
194	A	238	ALA	0	0.023	-0.005	39.159	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	239	SER	0	-0.019	-0.006	39.587	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	240	PRO	0	0.068	0.040	39.744	0.001	0.001	0.000	0.000	0.000	0.000
197	A	241	THR	0	-0.076	-0.046	41.935	0.002	0.002	0.000	0.000	0.000	0.000
198	A	242	THR	0	-0.057	-0.028	43.880	0.001	0.001	0.000	0.000	0.000	0.000
199	A	243	SER	0	0.005	0.003	42.578	0.001	0.001	0.000	0.000	0.000	0.000
200	A	244	PHE	0	-0.035	-0.025	38.107	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	245	ASP	-1	-0.740	-0.855	39.633	-0.047	-0.047	0.000	0.000	0.000	0.000
202	A	246	OCS	-1	-0.853	-0.921	35.106	-0.058	-0.058	0.000	0.000	0.000	0.000
203	A	247	SER	0	0.028	-0.008	34.318	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	248	GLY	0	0.024	0.009	35.023	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	249	LEU	0	-0.035	-0.012	33.582	0.000	0.000	0.000	0.000	0.000	0.000
206	A	250	ILE	0	-0.003	0.006	29.399	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	251	GLN	0	-0.055	-0.032	31.287	0.001	0.001	0.000	0.000	0.000	0.000
208	A	252	TRP	0	-0.025	-0.010	33.028	0.000	0.000	0.000	0.000	0.000	0.000
209	A	253	VAL	0	-0.021	-0.019	29.338	0.001	0.001	0.000	0.000	0.000	0.000
210	A	254	TYR	0	-0.029	-0.051	24.524	0.004	0.004	0.000	0.000	0.000	0.000
211	A	255	ASP	-1	-0.928	-0.943	28.746	-0.070	-0.070	0.000	0.000	0.000	0.000
212	A	256	LYS	1	0.876	0.943	31.104	0.048	0.048	0.000	0.000	0.000	0.000
213	A	257	ALA	0	-0.006	0.003	25.842	0.003	0.003	0.000	0.000	0.000	0.000
214	A	258	GLY	0	-0.042	-0.008	26.187	-0.007	-0.007	0.000	0.000	0.000	0.000
215	A	259	ILE	0	-0.041	-0.022	23.333	-0.011	-0.011	0.000	0.000	0.000	0.000
216	A	260	SER	0	-0.034	-0.016	27.478	0.007	0.007	0.000	0.000	0.000	0.000
217	A	261	LEU	0	0.045	0.019	26.967	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	262	PRO	0	0.012	0.006	30.838	0.008	0.008	0.000	0.000	0.000	0.000
219	A	263	ARG	1	0.843	0.944	33.961	0.054	0.054	0.000	0.000	0.000	0.000
220	A	264	VAL	0	0.009	0.003	36.736	0.003	0.003	0.000	0.000	0.000	0.000
221	A	265	ALA	0	0.110	0.054	33.946	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	266	GLN	0	0.024	0.005	33.065	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	267	ASP	-1	-0.853	-0.931	33.416	-0.078	-0.078	0.000	0.000	0.000	0.000
224	A	268	GLN	0	-0.078	-0.065	30.363	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	269	TYR	0	-0.011	0.011	28.991	-0.010	-0.010	0.000	0.000	0.000	0.000
226	A	270	ASP	-1	-0.899	-0.955	28.596	-0.102	-0.102	0.000	0.000	0.000	0.000
227	A	271	ALA	0	-0.090	-0.039	28.773	-0.007	-0.007	0.000	0.000	0.000	0.000
228	A	272	THR	0	-0.065	-0.033	24.613	-0.010	-0.010	0.000	0.000	0.000	0.000
229	A	273	GLN	0	-0.004	-0.014	19.561	-0.015	-0.015	0.000	0.000	0.000	0.000
230	A	274	GLU	-1	-1.019	-1.004	22.042	-0.150	-0.150	0.000	0.000	0.000	0.000
231	A	275	ILE	0	0.036	0.041	18.017	-0.017	-0.017	0.000	0.000	0.000	0.000
232	A	276	SER	0	-0.027	-0.014	18.053	0.035	0.035	0.000	0.000	0.000	0.000
233	A	277	MET	0	-0.020	-0.042	19.871	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	278	GLU	-1	-0.988	-0.983	17.374	-0.073	-0.073	0.000	0.000	0.000	0.000
235	A	279	GLU	-1	-0.875	-0.926	14.890	-0.308	-0.308	0.000	0.000	0.000	0.000
236	A	280	ALA	0	-0.061	-0.024	16.100	-0.018	-0.018	0.000	0.000	0.000	0.000
237	A	281	GLN	0	0.012	0.000	13.709	-0.025	-0.025	0.000	0.000	0.000	0.000
238	A	282	ALA	0	0.000	-0.004	18.368	0.006	0.006	0.000	0.000	0.000	0.000
239	A	283	GLY	0	-0.018	-0.004	20.003	-0.013	-0.013	0.000	0.000	0.000	0.000
240	A	284	ASP	-1	-0.759	-0.823	19.166	-0.204	-0.204	0.000	0.000	0.000	0.000
241	A	285	LEU	0	-0.030	-0.022	22.304	0.018	0.018	0.000	0.000	0.000	0.000
242	A	286	ILE	0	0.002	0.007	24.975	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	287	PHE	0	0.022	0.005	27.230	0.008	0.008	0.000	0.000	0.000	0.000
244	A	288	PHE	0	0.023	-0.007	30.551	0.001	0.001	0.000	0.000	0.000	0.000
245	A	289	HIS	0	0.102	0.059	33.740	0.002	0.002	0.000	0.000	0.000	0.000
246	A	290	SER	0	-0.045	-0.020	36.476	0.003	0.003	0.000	0.000	0.000	0.000
247	A	291	THR	0	-0.033	-0.022	37.468	0.003	0.003	0.000	0.000	0.000	0.000
248	A	292	TYR	0	-0.013	-0.017	40.177	0.004	0.004	0.000	0.000	0.000	0.000
249	A	293	ASN	0	-0.048	-0.032	42.629	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	294	ALA	0	0.059	0.036	41.007	0.001	0.001	0.000	0.000	0.000	0.000
251	A	295	GLY	0	-0.056	-0.018	43.114	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	296	THR	0	-0.057	-0.031	38.447	0.000	0.000	0.000	0.000	0.000	0.000
253	A	297	TYR	0	-0.025	-0.010	32.810	0.001	0.001	0.000	0.000	0.000	0.000
254	A	298	VAL	0	0.028	0.018	32.938	0.002	0.002	0.000	0.000	0.000	0.000
255	A	299	THR	0	-0.118	-0.058	35.662	0.003	0.003	0.000	0.000	0.000	0.000
256	A	300	HIS	0	0.015	0.016	34.349	0.002	0.002	0.000	0.000	0.000	0.000
257	A	301	VAL	0	0.000	0.009	30.005	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	302	ALA	0	-0.040	-0.019	30.061	0.006	0.006	0.000	0.000	0.000	0.000
259	A	303	ILE	0	0.020	0.006	25.961	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	304	TYR	0	-0.052	-0.029	20.725	0.013	0.013	0.000	0.000	0.000	0.000
261	A	305	LEU	0	-0.058	-0.030	23.754	0.000	0.000	0.000	0.000	0.000	0.000
262	A	306	GLU	-1	-0.758	-0.913	19.157	-0.104	-0.104	0.000	0.000	0.000	0.000
263	A	307	GLY	0	-0.029	0.012	22.247	0.011	0.011	0.000	0.000	0.000	0.000
264	A	308	ASN	0	-0.012	-0.014	24.086	-0.011	-0.011	0.000	0.000	0.000	0.000
265	A	309	ARG	1	0.942	0.992	25.652	0.037	0.037	0.000	0.000	0.000	0.000
266	A	310	PHE	0	0.067	0.018	26.734	-0.007	-0.007	0.000	0.000	0.000	0.000
267	A	311	TYR	0	0.023	-0.007	28.959	0.008	0.008	0.000	0.000	0.000	0.000
268	A	312	HIS	0	-0.039	-0.038	30.958	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	313	ALA	0	0.032	0.025	33.684	0.004	0.004	0.000	0.000	0.000	0.000
270	A	314	GLY	0	0.036	0.015	37.189	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	315	ASP	-1	-0.933	-0.966	38.909	-0.027	-0.027	0.000	0.000	0.000	0.000
272	A	316	PRO	0	-0.047	-0.027	41.298	0.002	0.002	0.000	0.000	0.000	0.000
273	A	317	ILE	0	-0.057	-0.029	36.448	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	318	GLY	0	0.071	0.043	35.676	0.003	0.003	0.000	0.000	0.000	0.000
275	A	319	TYR	0	-0.034	-0.024	29.490	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	320	GLY	0	0.008	0.018	32.383	0.003	0.003	0.000	0.000	0.000	0.000
277	A	321	ASP	-1	-0.893	-0.968	31.507	-0.033	-0.033	0.000	0.000	0.000	0.000
278	A	322	LEU	0	0.022	-0.009	26.996	0.002	0.002	0.000	0.000	0.000	0.000
279	A	323	SER	0	-0.037	-0.013	30.749	0.000	0.000	0.000	0.000	0.000	0.000
280	A	324	SER	0	-0.069	-0.014	32.024	0.003	0.003	0.000	0.000	0.000	0.000
281	A	325	ARG	1	0.856	0.896	35.350	0.030	0.030	0.000	0.000	0.000	0.000
282	A	326	TYR	0	0.013	0.012	37.683	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	327	TRP	0	0.038	0.017	33.307	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	328	GLN	0	-0.018	-0.003	29.858	-0.007	-0.007	0.000	0.000	0.000	0.000
285	A	329	ASP	-1	-0.858	-0.915	33.647	-0.040	-0.040	0.000	0.000	0.000	0.000
286	A	330	HIS	0	-0.073	-0.049	35.893	0.000	0.000	0.000	0.000	0.000	0.000
287	A	331	LEU	0	-0.001	0.017	28.088	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	332	ILE	0	-0.112	-0.031	29.480	0.000	0.000	0.000	0.000	0.000	0.000
289	A	333	GLY	0	0.028	-0.003	26.780	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	334	ALA	0	0.035	0.019	22.608	0.007	0.007	0.000	0.000	0.000	0.000
291	A	335	ARG	1	0.850	0.923	23.210	0.127	0.127	0.000	0.000	0.000	0.000
292	A	336	ARG	1	0.881	0.927	14.499	0.312	0.312	0.000	0.000	0.000	0.000
293	A	337	VAL	0	-0.006	-0.012	21.336	0.003	0.003	0.000	0.000	0.000	0.000
294	A	338	ILE	0	-0.016	-0.003	20.205	-0.020	-0.020	0.000	0.000	0.000	0.000
295	A	339	HIS	1	0.792	0.890	17.279	0.266	0.266	0.000	0.000	0.000	0.000
296	A	340	ASN	-1	-0.842	-0.901	15.425	-0.353	-0.353	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:45:ACE )