FMO DATABASE

FMODB ID: 534QZ

Calculation Name: 3GS9-A-Xray372

Preferred Name:

Target Type:

Ligand Name: cysteinesulfonic acid

ligand 3-letter code: OCS

PDB ID: 3GS9

Chain ID: A

ChEMBL ID:

UniProt ID: Q8Y4Z4

Base Structure: X-ray

Registration Date: 2023-06-19

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	337
LigandCharge	OCS=-1,MLY=1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5415417.230496
FMO2-HF: Nuclear repulsion	5277284.228658
FMO2-HF: Total energy	-138133.001838
FMO2-MP2: Total energy	-138540.158824

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:3:SER)

Summations of interaction energy for fragment #1(A:3:SER)

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.
-3.069	-1.216	0.094	-0.651	-1.296	0

Interaction energy analysis for fragmet #1(A:3:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.061 / q_NPA : -0.047

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	5	ILE	0	-0.043	-0.014	3.861	-2.450	-1.426	-0.004	-0.418	-0.602	0.002
4	A	6	ILE	0	-0.004	0.001	6.252	0.585	0.585	0.000	0.000	0.000	0.000
5	A	7	VAL	0	-0.015	-0.002	9.356	-0.154	-0.154	0.000	0.000	0.000	0.000
6	A	8	ALA	0	0.016	0.013	12.869	0.085	0.085	0.000	0.000	0.000	0.000
7	A	9	ASP	-1	-0.781	-0.907	16.028	-0.033	-0.033	0.000	0.000	0.000	0.000
8	A	10	PHE	0	-0.018	-0.011	19.592	0.007	0.007	0.000	0.000	0.000	0.000
9	A	11	TRP	0	-0.089	-0.049	21.640	0.000	0.000	0.000	0.000	0.000	0.000
10	A	12	MLY	1	0.870	0.956	16.139	0.078	0.078	0.000	0.000	0.000	0.000
11	A	13	ASN	0	-0.033	-0.010	20.427	0.023	0.023	0.000	0.000	0.000	0.000
12	A	14	ASN	0	-0.087	-0.031	19.465	0.038	0.038	0.000	0.000	0.000	0.000
13	A	15	GLU	-1	-0.895	-0.971	14.363	0.022	0.022	0.000	0.000	0.000	0.000
14	A	16	GLU	-1	-0.987	-0.993	13.202	0.241	0.241	0.000	0.000	0.000	0.000
15	A	17	ILE	0	0.003	0.006	7.748	-0.162	-0.162	0.000	0.000	0.000	0.000
16	A	18	LEU	0	-0.011	0.005	9.299	0.001	0.001	0.000	0.000	0.000	0.000
17	A	19	THR	0	0.005	-0.019	9.171	0.005	0.005	0.000	0.000	0.000	0.000
18	A	20	ASP	-1	-0.939	-0.967	11.109	-0.065	-0.065	0.000	0.000	0.000	0.000
19	A	21	PHE	0	-0.025	-0.024	6.110	-0.029	-0.029	0.000	0.000	0.000	0.000
20	A	22	ASP	-1	-0.879	-0.939	11.502	-0.391	-0.391	0.000	0.000	0.000	0.000
21	A	23	MLY	1	0.928	0.983	6.241	0.361	0.361	0.000	0.000	0.000	0.000
22	A	24	ASP	-1	-0.897	-0.959	10.019	-0.602	-0.602	0.000	0.000	0.000	0.000
23	A	25	SER	0	-0.097	-0.069	12.769	0.023	0.023	0.000	0.000	0.000	0.000
24	A	26	PHE	0	-0.019	-0.010	8.681	-0.045	-0.045	0.000	0.000	0.000	0.000
25	A	27	OCS	-1	-0.842	-0.885	11.034	-0.540	-0.540	0.000	0.000	0.000	0.000
26	A	28	GLU	-1	-0.817	-0.883	10.543	-0.746	-0.746	0.000	0.000	0.000	0.000
27	A	29	SER	0	0.006	-0.055	12.735	0.031	0.031	0.000	0.000	0.000	0.000
28	A	30	TRP	0	-0.004	-0.008	16.268	0.000	0.000	0.000	0.000	0.000	0.000
29	A	31	THR	0	-0.017	-0.012	18.167	0.008	0.008	0.000	0.000	0.000	0.000
30	A	32	GLU	-1	-0.807	-0.926	21.922	-0.170	-0.170	0.000	0.000	0.000	0.000
31	A	33	ASN	0	-0.048	-0.035	23.717	0.007	0.007	0.000	0.000	0.000	0.000
32	A	34	GLU	-1	-0.895	-0.933	23.848	-0.147	-0.147	0.000	0.000	0.000	0.000
33	A	35	MET	0	-0.059	-0.028	19.134	0.006	0.006	0.000	0.000	0.000	0.000
34	A	36	TRP	0	-0.007	-0.035	12.974	0.013	0.013	0.000	0.000	0.000	0.000
35	A	37	SER	0	-0.031	-0.007	15.953	0.036	0.036	0.000	0.000	0.000	0.000
36	A	38	ILE	0	-0.023	0.005	10.383	-0.053	-0.053	0.000	0.000	0.000	0.000
37	A	39	GLU	-1	-0.873	-0.945	13.614	-0.228	-0.228	0.000	0.000	0.000	0.000
38	A	40	PHE	0	-0.014	-0.005	12.027	-0.080	-0.080	0.000	0.000	0.000	0.000
39	A	41	MLY	1	1.002	1.021	14.099	0.252	0.252	0.000	0.000	0.000	0.000
40	A	42	VAL	0	-0.010	-0.001	13.679	-0.038	-0.038	0.000	0.000	0.000	0.000
41	A	43	ALA	0	-0.008	0.003	15.972	0.019	0.019	0.000	0.000	0.000	0.000
42	A	44	GLN	0	0.028	0.025	17.766	0.016	0.016	0.000	0.000	0.000	0.000
43	A	45	THR	0	0.030	-0.009	20.130	0.001	0.001	0.000	0.000	0.000	0.000
44	A	46	PRO	0	-0.040	-0.001	21.828	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	47	LYS	1	0.912	0.927	22.496	-0.026	-0.026	0.000	0.000	0.000	0.000
46	A	48	ASN	0	-0.006	-0.011	23.041	0.002	0.002	0.000	0.000	0.000	0.000
47	A	49	ALA	0	-0.012	-0.015	26.578	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	50	HIS	0	0.027	0.021	24.816	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	51	CYS	0	-0.057	-0.037	23.326	0.007	0.007	0.000	0.000	0.000	0.000
50	A	52	TYR	0	0.027	0.046	22.175	-0.016	-0.016	0.000	0.000	0.000	0.000
51	A	53	SER	0	0.011	0.002	21.987	0.002	0.002	0.000	0.000	0.000	0.000
52	A	54	PHE	0	0.077	0.046	16.562	0.003	0.003	0.000	0.000	0.000	0.000
53	A	55	LEU	0	0.006	0.008	14.693	-0.023	-0.023	0.000	0.000	0.000	0.000
54	A	56	ASP	-1	-0.893	-0.965	17.885	-0.071	-0.071	0.000	0.000	0.000	0.000
55	A	57	TYR	0	-0.040	-0.031	20.024	-0.018	-0.018	0.000	0.000	0.000	0.000
56	A	58	GLU	-1	-0.857	-0.925	21.278	-0.107	-0.107	0.000	0.000	0.000	0.000
57	A	59	SER	0	-0.032	-0.019	16.906	0.010	0.010	0.000	0.000	0.000	0.000
58	A	60	SER	0	-0.048	-0.045	14.835	-0.023	-0.023	0.000	0.000	0.000	0.000
59	A	61	VAL	0	-0.044	-0.028	10.003	0.020	0.020	0.000	0.000	0.000	0.000
60	A	62	TYR	0	0.010	-0.001	9.120	-0.016	-0.016	0.000	0.000	0.000	0.000
61	A	63	PHE	0	0.030	-0.005	4.585	-0.351	-0.313	-0.001	-0.011	-0.026	0.000
62	A	64	ARG	1	0.931	0.957	4.327	1.752	1.929	-0.001	-0.030	-0.146	0.000
63	A	65	GLY	0	0.034	0.029	5.936	0.205	0.205	0.000	0.000	0.000	0.000
64	A	66	GLN	0	-0.015	0.012	8.807	0.180	0.180	0.000	0.000	0.000	0.000
65	A	67	GLU	-1	-0.809	-0.878	10.386	-0.284	-0.284	0.000	0.000	0.000	0.000
66	A	68	PHE	0	-0.029	-0.012	10.165	0.022	0.022	0.000	0.000	0.000	0.000
67	A	69	VAL	0	0.028	0.018	14.445	0.008	0.008	0.000	0.000	0.000	0.000
68	A	70	VAL	0	-0.034	-0.011	16.618	-0.012	-0.012	0.000	0.000	0.000	0.000
69	A	71	LYS	1	0.856	0.916	18.681	0.166	0.166	0.000	0.000	0.000	0.000
70	A	72	GLN	0	-0.048	-0.021	21.124	0.007	0.007	0.000	0.000	0.000	0.000
71	A	73	LEU	0	0.017	0.008	19.760	-0.022	-0.022	0.000	0.000	0.000	0.000
72	A	74	SER	0	0.003	0.027	22.257	0.016	0.016	0.000	0.000	0.000	0.000
73	A	75	HIS	0	0.016	-0.009	23.151	0.004	0.004	0.000	0.000	0.000	0.000
74	A	76	ASP	-1	-0.897	-0.929	24.710	-0.103	-0.103	0.000	0.000	0.000	0.000
75	A	77	ALA	0	0.008	-0.018	25.291	0.003	0.003	0.000	0.000	0.000	0.000
76	A	78	VAL	0	-0.007	0.000	27.503	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	79	GLY	0	0.045	0.042	28.003	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	80	LYS	1	0.821	0.886	24.962	0.054	0.054	0.000	0.000	0.000	0.000
79	A	81	THR	0	-0.026	-0.005	22.475	0.007	0.007	0.000	0.000	0.000	0.000
80	A	82	LEU	0	0.022	0.017	23.627	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	83	SER	0	-0.002	-0.013	20.396	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	84	LYS	1	0.896	0.968	19.232	0.111	0.111	0.000	0.000	0.000	0.000
83	A	85	ASP	-1	-0.863	-0.925	18.374	-0.238	-0.238	0.000	0.000	0.000	0.000
84	A	86	ILE	0	-0.027	-0.025	15.589	0.033	0.033	0.000	0.000	0.000	0.000
85	A	87	ARG	1	0.916	0.961	17.239	0.246	0.246	0.000	0.000	0.000	0.000
86	A	88	ALA	0	0.009	-0.007	14.810	0.038	0.038	0.000	0.000	0.000	0.000
87	A	89	PRO	0	0.011	-0.006	15.883	-0.050	-0.050	0.000	0.000	0.000	0.000
88	A	90	HIS	0	0.032	0.009	14.029	0.036	0.036	0.000	0.000	0.000	0.000
89	A	91	ILE	0	0.023	0.009	16.360	0.042	0.042	0.000	0.000	0.000	0.000
90	A	92	TYR	0	0.038	0.022	18.346	0.035	0.035	0.000	0.000	0.000	0.000
91	A	93	TYR	0	0.028	-0.001	19.942	0.015	0.015	0.000	0.000	0.000	0.000
92	A	94	THR	0	-0.048	-0.031	20.993	0.019	0.019	0.000	0.000	0.000	0.000
93	A	95	CYS	0	-0.036	-0.006	23.652	0.017	0.017	0.000	0.000	0.000	0.000
94	A	96	GLN	0	-0.038	-0.017	26.131	0.019	0.019	0.000	0.000	0.000	0.000
95	A	97	ASP	-1	-0.956	-0.973	26.665	-0.097	-0.097	0.000	0.000	0.000	0.000
96	A	98	GLY	0	-0.080	-0.032	29.221	0.009	0.009	0.000	0.000	0.000	0.000
97	A	99	ARG	1	0.899	0.957	31.195	0.059	0.059	0.000	0.000	0.000	0.000
98	A	100	GLN	0	-0.026	-0.009	34.666	0.005	0.005	0.000	0.000	0.000	0.000
99	A	101	ASP	-1	-0.879	-0.955	36.896	-0.052	-0.052	0.000	0.000	0.000	0.000
100	A	102	ASP	-1	-0.921	-0.947	40.334	-0.037	-0.037	0.000	0.000	0.000	0.000
101	A	103	ALA	0	-0.026	-0.008	40.817	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	104	ILE	0	-0.063	-0.023	40.495	0.004	0.004	0.000	0.000	0.000	0.000
103	A	105	THR	0	0.016	0.006	44.044	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	106	GLY	0	-0.009	0.001	46.095	0.003	0.003	0.000	0.000	0.000	0.000
105	A	107	SER	0	-0.045	-0.014	45.194	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	108	PHE	0	0.034	0.015	40.868	0.003	0.003	0.000	0.000	0.000	0.000
107	A	109	THR	0	0.043	0.027	38.437	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	110	LEU	0	0.093	0.049	31.570	0.001	0.001	0.000	0.000	0.000	0.000
109	A	111	GLU	-1	-0.925	-0.961	34.320	-0.048	-0.048	0.000	0.000	0.000	0.000
110	A	112	GLN	0	0.010	0.006	35.387	0.000	0.000	0.000	0.000	0.000	0.000
111	A	113	CYS	0	-0.014	0.006	36.083	0.003	0.003	0.000	0.000	0.000	0.000
112	A	114	LEU	0	0.066	0.033	30.098	0.000	0.000	0.000	0.000	0.000	0.000
113	A	115	THR	0	-0.043	-0.035	33.262	0.001	0.001	0.000	0.000	0.000	0.000
114	A	116	HIS	0	-0.052	-0.047	35.145	0.004	0.004	0.000	0.000	0.000	0.000
115	A	117	ILE	0	-0.024	0.016	31.279	0.002	0.002	0.000	0.000	0.000	0.000
116	A	118	PHE	0	0.003	-0.003	27.943	0.000	0.000	0.000	0.000	0.000	0.000
117	A	119	MLY	1	0.856	0.951	32.696	0.044	0.044	0.000	0.000	0.000	0.000
118	A	120	THR	0	-0.010	-0.010	35.763	0.004	0.004	0.000	0.000	0.000	0.000
119	A	121	ASP	-1	-0.807	-0.910	31.091	-0.046	-0.046	0.000	0.000	0.000	0.000
120	A	122	ASN	0	0.016	0.040	28.390	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	123	ARG	1	0.961	0.994	27.110	0.065	0.065	0.000	0.000	0.000	0.000
122	A	124	GLY	0	-0.044	-0.024	24.187	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	125	PHE	0	-0.047	-0.015	22.279	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	126	SER	0	-0.018	-0.004	23.369	0.011	0.011	0.000	0.000	0.000	0.000
125	A	127	TRP	0	-0.002	-0.007	24.963	-0.013	-0.013	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.867	-0.907	24.007	-0.079	-0.079	0.000	0.000	0.000	0.000
127	A	129	ILE	0	0.016	0.015	27.450	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	130	ILE	0	-0.019	-0.002	24.879	0.006	0.006	0.000	0.000	0.000	0.000
129	A	131	ASP	-1	-0.735	-0.905	29.274	-0.075	-0.075	0.000	0.000	0.000	0.000
130	A	132	PRO	0	-0.006	0.012	31.025	0.005	0.005	0.000	0.000	0.000	0.000
131	A	133	SER	0	-0.043	-0.031	33.919	0.003	0.003	0.000	0.000	0.000	0.000
132	A	134	ASN	0	-0.098	-0.042	36.226	0.003	0.003	0.000	0.000	0.000	0.000
133	A	135	ILE	0	-0.017	-0.008	34.213	0.002	0.002	0.000	0.000	0.000	0.000
134	A	136	LEU	0	-0.063	-0.016	33.156	0.000	0.000	0.000	0.000	0.000	0.000
135	A	137	GLU	-1	-0.918	-0.974	37.607	-0.048	-0.048	0.000	0.000	0.000	0.000
136	A	138	MLY	1	0.862	0.927	39.910	0.037	0.037	0.000	0.000	0.000	0.000
137	A	139	VAL	0	0.046	0.031	39.652	0.000	0.000	0.000	0.000	0.000	0.000
138	A	140	GLN	0	-0.046	-0.035	42.477	0.001	0.001	0.000	0.000	0.000	0.000
139	A	141	GLN	0	0.026	0.010	39.318	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	142	GLU	-1	-0.864	-0.960	43.806	-0.041	-0.041	0.000	0.000	0.000	0.000
141	A	143	ASN	0	-0.044	-0.031	44.570	0.000	0.000	0.000	0.000	0.000	0.000
142	A	144	PHE	0	0.025	0.011	35.250	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	145	GLY	0	0.034	0.002	38.406	0.003	0.003	0.000	0.000	0.000	0.000
144	A	146	ASN	0	-0.017	0.001	39.469	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	147	ASN	0	-0.002	-0.020	35.793	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	148	ASN	0	0.019	0.013	31.204	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	149	TYR	0	0.010	-0.052	28.880	0.000	0.000	0.000	0.000	0.000	0.000
148	A	150	LEU	0	0.026	0.016	25.820	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	151	THR	0	0.028	0.016	29.031	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	152	LEU	0	-0.033	-0.003	32.363	0.002	0.002	0.000	0.000	0.000	0.000
151	A	153	ILE	0	-0.008	-0.018	27.116	0.003	0.003	0.000	0.000	0.000	0.000
152	A	154	ASP	-1	-0.876	-0.942	28.757	-0.132	-0.132	0.000	0.000	0.000	0.000
153	A	155	GLN	0	-0.039	-0.013	31.170	0.002	0.002	0.000	0.000	0.000	0.000
154	A	156	LEU	0	-0.059	-0.034	32.466	0.004	0.004	0.000	0.000	0.000	0.000
155	A	157	LEU	0	-0.025	-0.012	27.672	0.003	0.003	0.000	0.000	0.000	0.000
156	A	158	ASP	-1	-0.879	-0.929	31.939	-0.101	-0.101	0.000	0.000	0.000	0.000
157	A	159	ASP	-1	-0.835	-0.899	35.015	-0.067	-0.067	0.000	0.000	0.000	0.000
158	A	160	TYR	0	-0.051	-0.075	34.606	0.005	0.005	0.000	0.000	0.000	0.000
159	A	161	GLY	0	0.017	0.035	34.275	0.002	0.002	0.000	0.000	0.000	0.000
160	A	162	VAL	0	-0.070	-0.035	30.148	0.000	0.000	0.000	0.000	0.000	0.000
161	A	163	VAL	0	0.003	0.019	24.576	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	164	VAL	0	0.041	0.010	23.550	0.008	0.008	0.000	0.000	0.000	0.000
163	A	165	ILE	0	-0.040	-0.033	19.178	-0.016	-0.016	0.000	0.000	0.000	0.000
164	A	166	PRO	0	-0.026	-0.014	18.526	0.011	0.011	0.000	0.000	0.000	0.000
165	A	167	ASP	-1	-0.871	-0.918	15.060	-0.271	-0.271	0.000	0.000	0.000	0.000
166	A	168	ASN	0	0.014	-0.026	12.896	0.013	0.013	0.000	0.000	0.000	0.000
167	A	169	ARG	1	0.950	0.980	16.712	0.118	0.118	0.000	0.000	0.000	0.000
168	A	170	HIS	1	0.792	0.872	19.567	0.127	0.127	0.000	0.000	0.000	0.000
169	A	171	LEU	0	-0.002	-0.002	20.663	-0.020	-0.020	0.000	0.000	0.000	0.000
170	A	172	VAL	0	0.044	0.025	21.941	0.017	0.017	0.000	0.000	0.000	0.000
171	A	173	PHE	0	0.008	0.004	24.207	-0.011	-0.011	0.000	0.000	0.000	0.000
172	A	174	MLY	1	0.935	0.971	22.874	0.145	0.145	0.000	0.000	0.000	0.000
173	A	175	PRO	0	0.042	0.027	28.552	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	176	ARG	1	0.897	0.945	28.211	0.132	0.132	0.000	0.000	0.000	0.000
175	A	177	GLU	-1	-0.828	-0.891	30.252	-0.091	-0.091	0.000	0.000	0.000	0.000
176	A	178	ILE	0	-0.074	-0.032	28.918	0.001	0.001	0.000	0.000	0.000	0.000
177	A	179	TYR	0	-0.046	-0.011	22.405	-0.010	-0.010	0.000	0.000	0.000	0.000
178	A	180	GLY	0	0.066	0.045	24.423	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	181	ALA	0	-0.075	-0.048	25.058	0.017	0.017	0.000	0.000	0.000	0.000
180	A	182	LYS	1	0.932	0.953	26.471	0.099	0.099	0.000	0.000	0.000	0.000
181	A	183	THR	0	0.033	0.020	23.792	0.004	0.004	0.000	0.000	0.000	0.000
182	A	184	GLU	-1	-0.958	-0.987	26.126	-0.100	-0.100	0.000	0.000	0.000	0.000
183	A	185	ASN	0	-0.002	0.012	22.443	0.008	0.008	0.000	0.000	0.000	0.000
184	A	186	PHE	0	-0.049	-0.037	26.920	0.010	0.010	0.000	0.000	0.000	0.000
185	A	187	ILE	0	-0.001	0.001	27.729	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	188	ARG	1	0.861	0.941	31.169	0.098	0.098	0.000	0.000	0.000	0.000
187	A	189	TYR	0	-0.014	-0.026	33.075	0.002	0.002	0.000	0.000	0.000	0.000
188	A	190	MLY	1	0.935	0.957	35.377	0.097	0.097	0.000	0.000	0.000	0.000
189	A	191	TYR	0	-0.025	-0.026	35.490	0.007	0.007	0.000	0.000	0.000	0.000
190	A	192	ASN	0	0.025	0.049	32.233	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	193	THR	0	-0.045	-0.025	29.724	0.004	0.004	0.000	0.000	0.000	0.000
192	A	194	ASP	-1	-0.870	-0.945	26.440	-0.166	-0.166	0.000	0.000	0.000	0.000
193	A	195	GLU	-1	-0.861	-0.908	23.988	-0.216	-0.216	0.000	0.000	0.000	0.000
194	A	196	ALA	0	0.002	0.004	25.405	-0.009	-0.009	0.000	0.000	0.000	0.000
195	A	197	SER	0	-0.013	-0.004	27.886	0.018	0.018	0.000	0.000	0.000	0.000
196	A	198	PHE	0	0.004	-0.005	28.798	-0.009	-0.009	0.000	0.000	0.000	0.000
197	A	199	ASP	-1	-0.896	-0.930	32.095	-0.107	-0.107	0.000	0.000	0.000	0.000
198	A	200	ILE	0	0.003	-0.011	34.586	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	201	ASP	-1	-0.877	-0.923	37.288	-0.092	-0.092	0.000	0.000	0.000	0.000
200	A	202	THR	0	0.006	-0.025	40.424	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	203	LEU	0	-0.030	-0.015	41.636	0.005	0.005	0.000	0.000	0.000	0.000
202	A	204	SER	0	-0.023	-0.021	40.004	0.003	0.003	0.000	0.000	0.000	0.000
203	A	205	LEU	0	-0.014	0.018	42.595	0.000	0.000	0.000	0.000	0.000	0.000
204	A	206	MLY	1	0.816	0.908	43.758	0.074	0.074	0.000	0.000	0.000	0.000
205	A	207	THR	0	0.031	-0.009	44.659	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	208	MLY	1	0.928	0.975	47.059	0.049	0.049	0.000	0.000	0.000	0.000
207	A	209	ILE	0	0.022	0.032	43.895	0.000	0.000	0.000	0.000	0.000	0.000
208	A	210	MLY	1	0.884	0.939	47.761	0.047	0.047	0.000	0.000	0.000	0.000
209	A	211	GLY	0	0.061	0.038	47.630	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	212	TYR	0	-0.039	-0.037	48.258	0.004	0.004	0.000	0.000	0.000	0.000
211	A	213	GLY	0	0.063	0.029	48.924	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	214	MLY	1	0.909	0.973	50.562	0.039	0.039	0.000	0.000	0.000	0.000
213	A	215	VAL	0	-0.015	0.001	52.703	0.001	0.001	0.000	0.000	0.000	0.000
214	A	216	ASP	-1	-0.823	-0.924	56.188	-0.032	-0.032	0.000	0.000	0.000	0.000
215	A	217	SER	0	0.010	-0.016	58.867	0.000	0.000	0.000	0.000	0.000	0.000
216	A	218	ASN	0	-0.113	-0.053	61.394	0.001	0.001	0.000	0.000	0.000	0.000
217	A	219	GLY	0	-0.011	0.008	60.482	0.000	0.000	0.000	0.000	0.000	0.000
218	A	220	ASN	0	-0.054	-0.024	60.575	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	221	ASN	0	-0.005	0.003	55.999	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	222	TYR	0	0.005	-0.005	54.461	0.001	0.001	0.000	0.000	0.000	0.000
221	A	223	PHE	0	-0.045	-0.013	49.576	0.001	0.001	0.000	0.000	0.000	0.000
222	A	224	SER	0	-0.017	-0.009	55.193	0.000	0.000	0.000	0.000	0.000	0.000
223	A	225	PRO	0	-0.025	-0.008	52.564	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	226	ILE	0	0.010	0.021	47.943	0.001	0.001	0.000	0.000	0.000	0.000
225	A	227	THR	0	-0.068	-0.040	50.004	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	228	TYR	0	0.076	0.035	42.702	0.002	0.002	0.000	0.000	0.000	0.000
227	A	229	THR	0	-0.043	-0.040	47.613	0.000	0.000	0.000	0.000	0.000	0.000
228	A	230	SER	0	-0.012	-0.028	43.750	0.001	0.001	0.000	0.000	0.000	0.000
229	A	231	PRO	0	0.024	-0.006	44.203	0.003	0.003	0.000	0.000	0.000	0.000
230	A	232	GLU	-1	-0.857	-0.922	43.327	-0.068	-0.068	0.000	0.000	0.000	0.000
231	A	233	VAL	0	-0.099	-0.057	46.643	0.001	0.001	0.000	0.000	0.000	0.000
232	A	234	GLU	-1	-0.931	-0.961	49.833	-0.046	-0.046	0.000	0.000	0.000	0.000
233	A	235	MLY	1	0.897	0.975	46.636	0.064	0.064	0.000	0.000	0.000	0.000
234	A	236	TRP	0	-0.003	-0.008	44.668	0.002	0.002	0.000	0.000	0.000	0.000
235	A	237	GLY	0	0.043	0.033	49.963	0.001	0.001	0.000	0.000	0.000	0.000
236	A	238	ILE	0	-0.004	0.000	50.869	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	239	ARG	1	0.857	0.932	48.471	0.062	0.062	0.000	0.000	0.000	0.000
238	A	240	TRP	0	0.043	0.009	48.943	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	241	GLN	0	-0.008	-0.022	41.194	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	242	GLU	-1	-0.942	-0.972	44.627	-0.065	-0.065	0.000	0.000	0.000	0.000
241	A	243	PRO	0	-0.055	-0.034	45.706	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	244	VAL	0	0.072	0.056	42.844	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	245	SER	0	-0.046	-0.032	45.527	0.004	0.004	0.000	0.000	0.000	0.000
244	A	246	ASP	-1	-0.730	-0.854	43.541	-0.062	-0.062	0.000	0.000	0.000	0.000
245	A	247	GLU	-1	-0.932	-0.969	46.714	-0.047	-0.047	0.000	0.000	0.000	0.000
246	A	248	ARG	1	0.796	0.873	40.749	0.064	0.064	0.000	0.000	0.000	0.000
247	A	249	TYR	0	-0.110	-0.051	42.378	0.001	0.001	0.000	0.000	0.000	0.000
248	A	250	THR	0	0.003	-0.006	48.603	0.001	0.001	0.000	0.000	0.000	0.000
249	A	251	VAL	0	-0.059	-0.038	49.139	0.002	0.002	0.000	0.000	0.000	0.000
250	A	252	ALA	0	0.018	0.009	48.895	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	253	GLY	0	0.056	0.037	45.843	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	254	ASN	0	0.081	0.074	39.683	0.002	0.002	0.000	0.000	0.000	0.000
253	A	255	MET	0	0.012	0.007	42.298	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	256	GLN	0	-0.006	-0.019	44.010	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	257	ARG	1	0.751	0.836	34.516	0.080	0.080	0.000	0.000	0.000	0.000
256	A	258	ARG	1	0.934	0.958	39.471	0.066	0.066	0.000	0.000	0.000	0.000
257	A	259	LEU	0	0.000	0.006	40.271	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	260	MLY	1	0.904	0.955	38.761	0.071	0.071	0.000	0.000	0.000	0.000
259	A	261	LEU	0	-0.036	-0.022	34.644	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	262	GLU	-1	-0.868	-0.927	36.721	-0.083	-0.083	0.000	0.000	0.000	0.000
261	A	263	LEU	0	-0.100	-0.036	39.095	0.000	0.000	0.000	0.000	0.000	0.000
262	A	264	GLN	0	-0.006	0.005	36.450	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	265	ASP	-1	-0.838	-0.904	40.249	-0.078	-0.078	0.000	0.000	0.000	0.000
264	A	266	TYR	0	0.004	0.004	38.310	0.001	0.001	0.000	0.000	0.000	0.000
265	A	267	PRO	0	-0.017	-0.017	39.079	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	268	ALA	0	0.006	0.041	36.541	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	269	THR	0	-0.012	0.005	32.758	0.002	0.002	0.000	0.000	0.000	0.000
268	A	270	THR	0	0.024	0.003	29.155	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	271	GLY	0	0.012	-0.008	28.883	0.008	0.008	0.000	0.000	0.000	0.000
270	A	272	SER	0	-0.026	0.004	24.333	-0.005	-0.005	0.000	0.000	0.000	0.000
271	A	273	VAL	0	-0.009	-0.019	23.008	0.015	0.015	0.000	0.000	0.000	0.000
272	A	274	ILE	0	0.050	0.035	19.290	-0.026	-0.026	0.000	0.000	0.000	0.000
273	A	275	LEU	0	0.003	0.002	20.202	0.031	0.031	0.000	0.000	0.000	0.000
274	A	276	MLY	1	0.809	0.893	19.882	0.187	0.187	0.000	0.000	0.000	0.000
275	A	277	ASN	0	-0.078	-0.070	19.871	-0.017	-0.017	0.000	0.000	0.000	0.000
276	A	278	ASP	-1	-0.828	-0.901	17.546	-0.322	-0.322	0.000	0.000	0.000	0.000
277	A	279	TYR	0	-0.087	-0.044	13.102	-0.019	-0.019	0.000	0.000	0.000	0.000
278	A	280	GLU	-1	-0.879	-0.918	13.557	-0.360	-0.360	0.000	0.000	0.000	0.000
279	A	281	CYS	0	-0.172	-0.090	13.823	-0.023	-0.023	0.000	0.000	0.000	0.000
280	A	282	GLU	-1	-0.806	-0.914	15.306	-0.216	-0.216	0.000	0.000	0.000	0.000
281	A	283	MLY	1	0.856	0.941	15.320	0.361	0.361	0.000	0.000	0.000	0.000
282	A	284	GLY	0	-0.001	-0.001	20.291	0.015	0.015	0.000	0.000	0.000	0.000
283	A	285	ASP	-1	-0.786	-0.887	21.924	-0.179	-0.179	0.000	0.000	0.000	0.000
284	A	286	TYR	0	-0.076	-0.040	24.374	0.001	0.001	0.000	0.000	0.000	0.000
285	A	287	VAL	0	-0.004	0.010	25.583	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	288	LEU	0	0.029	0.025	28.388	0.005	0.005	0.000	0.000	0.000	0.000
287	A	289	PHE	0	-0.033	-0.026	31.735	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	290	ILE	0	0.022	0.015	33.475	0.006	0.006	0.000	0.000	0.000	0.000
289	A	291	TYR	0	0.021	0.001	36.510	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	292	GLU	-1	-0.813	-0.932	38.228	-0.083	-0.083	0.000	0.000	0.000	0.000
291	A	293	PRO	0	-0.069	-0.025	40.186	0.005	0.005	0.000	0.000	0.000	0.000
292	A	294	LEU	0	-0.059	-0.038	42.915	0.004	0.004	0.000	0.000	0.000	0.000
293	A	295	GLY	0	-0.016	0.009	42.332	0.003	0.003	0.000	0.000	0.000	0.000
294	A	296	ILE	0	-0.065	-0.024	40.497	0.003	0.003	0.000	0.000	0.000	0.000
295	A	297	ASP	-1	-0.840	-0.925	37.849	-0.090	-0.090	0.000	0.000	0.000	0.000
296	A	298	TYR	0	-0.073	-0.077	35.273	0.006	0.006	0.000	0.000	0.000	0.000
297	A	299	ASP	-1	-0.890	-0.930	31.716	-0.117	-0.117	0.000	0.000	0.000	0.000
298	A	300	VAL	0	-0.093	-0.044	28.871	0.003	0.003	0.000	0.000	0.000	0.000
299	A	301	GLN	0	-0.027	-0.011	26.080	0.002	0.002	0.000	0.000	0.000	0.000
300	A	302	ILE	0	0.005	0.013	20.463	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	303	VAL	0	0.005	-0.001	23.500	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	304	ALA	0	0.012	-0.010	20.978	0.001	0.001	0.000	0.000	0.000	0.000
303	A	305	TYR	0	-0.081	-0.069	13.236	0.020	0.020	0.000	0.000	0.000	0.000
304	A	306	MLY	1	0.927	0.984	16.354	0.352	0.352	0.000	0.000	0.000	0.000
305	A	307	MLY	1	0.890	0.953	11.275	0.607	0.607	0.000	0.000	0.000	0.000
306	A	308	TYR	0	0.155	0.077	11.122	0.019	0.019	0.000	0.000	0.000	0.000
307	A	309	PRO	0	-0.060	-0.023	5.979	-0.013	-0.013	0.000	0.000	0.000	0.000
308	A	310	PHE	0	-0.043	-0.013	2.875	-0.974	-0.360	0.100	-0.192	-0.522	-0.002
309	A	311	THR	0	-0.001	0.012	6.917	0.224	0.224	0.000	0.000	0.000	0.000
310	A	312	ILE	0	-0.005	-0.018	9.985	-0.083	-0.083	0.000	0.000	0.000	0.000
311	A	313	MLY	1	0.851	0.941	12.472	0.543	0.543	0.000	0.000	0.000	0.000
312	A	314	ALA	0	0.018	0.020	13.171	-0.067	-0.067	0.000	0.000	0.000	0.000
313	A	315	PRO	0	-0.022	-0.025	13.285	0.000	0.000	0.000	0.000	0.000	0.000
314	A	316	GLU	-1	-0.930	-0.944	15.570	-0.252	-0.252	0.000	0.000	0.000	0.000
315	A	317	ILE	0	-0.014	-0.011	17.816	-0.015	-0.015	0.000	0.000	0.000	0.000
316	A	318	THR	0	0.007	-0.001	20.894	0.017	0.017	0.000	0.000	0.000	0.000
317	A	319	LEU	0	-0.019	0.000	24.145	0.000	0.000	0.000	0.000	0.000	0.000
318	A	320	SER	0	0.040	-0.021	26.689	0.011	0.011	0.000	0.000	0.000	0.000
319	A	321	ASN	0	0.037	0.030	29.713	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	322	ASN	0	-0.068	-0.046	32.224	0.013	0.013	0.000	0.000	0.000	0.000
321	A	323	MLY	1	0.973	0.983	32.829	0.097	0.097	0.000	0.000	0.000	0.000
322	A	324	MLY	1	0.831	0.942	34.986	0.092	0.092	0.000	0.000	0.000	0.000
323	A	325	SER	0	0.092	0.024	33.396	0.001	0.001	0.000	0.000	0.000	0.000
324	A	326	ILE	0	0.122	0.073	26.636	0.001	0.001	0.000	0.000	0.000	0.000
325	A	327	VAL	0	0.018	0.008	30.476	-0.004	-0.004	0.000	0.000	0.000	0.000
326	A	328	SER	0	-0.056	-0.009	32.740	0.002	0.002	0.000	0.000	0.000	0.000
327	A	329	ILE	0	0.065	0.031	28.248	0.001	0.001	0.000	0.000	0.000	0.000
328	A	330	MET	0	0.008	-0.010	27.993	-0.006	-0.006	0.000	0.000	0.000	0.000
329	A	331	ALA	0	-0.032	-0.008	30.499	0.000	0.000	0.000	0.000	0.000	0.000
330	A	332	GLN	0	0.005	-0.004	32.695	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	333	LEU	0	0.050	0.020	26.463	0.002	0.002	0.000	0.000	0.000	0.000
332	A	334	ALA	0	0.004	0.020	30.278	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	335	MLY	1	0.883	0.943	32.061	0.104	0.104	0.000	0.000	0.000	0.000
334	A	336	VAL	0	-0.021	-0.003	29.072	0.004	0.004	0.000	0.000	0.000	0.000
335	A	337	LEU	0	-0.013	-0.005	26.169	0.001	0.001	0.000	0.000	0.000	0.000
336	A	338	MLY	1	0.854	0.945	30.270	0.108	0.108	0.000	0.000	0.000	0.000
337	A	339	GLY	0	-0.029	-0.018	33.809	0.010	0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:SER)