FMO DATABASE

FMODB ID: YY472

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5419159.162095
FMO2-HF: Nuclear repulsion	5281024.929436
FMO2-HF: Total energy	-138134.232659
FMO2-MP2: Total energy	-138541.529635

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.
-1.846	0.192	0.269	-0.799	-1.509	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 : -0.019 / q_NPA : -0.018

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	-0.029	-0.009	3.861	-1.120	0.017	-0.004	-0.493	-0.641	0.002
4	A	6	ILE	0	-0.009	0.000	6.248	0.453	0.453	0.000	0.000	0.000	0.000
5	A	7	VAL	0	-0.009	-0.005	9.255	0.113	0.113	0.000	0.000	0.000	0.000
6	A	8	ALA	0	0.022	0.019	12.860	0.029	0.029	0.000	0.000	0.000	0.000
7	A	9	ASP	-1	-0.758	-0.878	15.936	-0.345	-0.345	0.000	0.000	0.000	0.000
8	A	10	PHE	0	-0.020	-0.009	19.561	-0.002	-0.002	0.000	0.000	0.000	0.000
9	A	11	TRP	0	-0.075	-0.049	21.627	0.006	0.006	0.000	0.000	0.000	0.000
10	A	12	MLY	1	0.871	0.961	16.035	0.507	0.507	0.000	0.000	0.000	0.000
11	A	13	ASN	0	-0.066	-0.029	20.343	0.018	0.018	0.000	0.000	0.000	0.000
12	A	14	ASN	0	-0.104	-0.048	19.352	0.022	0.022	0.000	0.000	0.000	0.000
13	A	15	GLU	-1	-0.896	-0.973	14.202	-0.666	-0.666	0.000	0.000	0.000	0.000
14	A	16	GLU	-1	-0.976	-0.987	13.097	-0.504	-0.504	0.000	0.000	0.000	0.000
15	A	17	ILE	0	0.000	0.003	7.643	-0.113	-0.113	0.000	0.000	0.000	0.000
16	A	18	LEU	0	0.005	0.011	9.307	0.286	0.286	0.000	0.000	0.000	0.000
17	A	19	THR	0	0.007	-0.022	8.985	-0.072	-0.072	0.000	0.000	0.000	0.000
18	A	20	ASP	-1	-0.922	-0.960	10.999	-0.256	-0.256	0.000	0.000	0.000	0.000
19	A	21	PHE	0	0.003	-0.007	5.854	0.084	0.084	0.000	0.000	0.000	0.000
20	A	22	ASP	-1	-0.878	-0.941	11.364	0.050	0.050	0.000	0.000	0.000	0.000
21	A	23	MLY	1	0.894	0.955	6.579	-0.137	-0.137	0.000	0.000	0.000	0.000
22	A	24	ASP	-1	-0.810	-0.917	9.955	0.180	0.180	0.000	0.000	0.000	0.000
23	A	25	SER	0	-0.077	-0.041	12.864	-0.030	-0.030	0.000	0.000	0.000	0.000
24	A	26	PHE	0	-0.018	-0.010	8.389	-0.066	-0.066	0.000	0.000	0.000	0.000
25	A	27	OCS	-1	-0.815	-0.895	11.103	-0.012	-0.012	0.000	0.000	0.000	0.000
26	A	28	GLU	-1	-0.796	-0.874	10.627	-0.235	-0.235	0.000	0.000	0.000	0.000
27	A	29	SER	0	0.021	-0.015	12.754	0.085	0.085	0.000	0.000	0.000	0.000
28	A	30	TRP	0	-0.011	-0.018	16.285	-0.032	-0.032	0.000	0.000	0.000	0.000
29	A	31	THR	0	-0.011	-0.007	18.178	0.026	0.026	0.000	0.000	0.000	0.000
30	A	32	GLU	-1	-0.724	-0.841	21.933	-0.025	-0.025	0.000	0.000	0.000	0.000
31	A	33	ASN	0	-0.047	-0.031	23.746	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	34	GLU	-1	-0.886	-0.936	23.842	-0.064	-0.064	0.000	0.000	0.000	0.000
33	A	35	MET	0	-0.067	-0.031	19.187	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	36	TRP	0	-0.008	-0.028	12.776	0.012	0.012	0.000	0.000	0.000	0.000
35	A	37	SER	0	-0.029	-0.008	15.938	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	38	ILE	0	-0.030	-0.001	10.348	0.007	0.007	0.000	0.000	0.000	0.000
37	A	39	GLU	-1	-0.855	-0.918	13.627	-0.162	-0.162	0.000	0.000	0.000	0.000
38	A	40	PHE	0	0.002	-0.004	12.000	-0.041	-0.041	0.000	0.000	0.000	0.000
39	A	41	MLY	1	0.865	0.939	14.083	0.135	0.135	0.000	0.000	0.000	0.000
40	A	42	VAL	0	-0.001	0.005	13.594	-0.025	-0.025	0.000	0.000	0.000	0.000
41	A	43	ALA	0	-0.004	0.006	15.854	0.033	0.033	0.000	0.000	0.000	0.000
42	A	44	GLN	0	0.002	0.017	17.292	0.022	0.022	0.000	0.000	0.000	0.000
43	A	45	THR	0	0.018	-0.024	19.956	0.022	0.022	0.000	0.000	0.000	0.000
44	A	46	PRO	0	-0.032	0.008	21.860	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	47	LYS	1	0.912	0.927	22.021	0.176	0.176	0.000	0.000	0.000	0.000
46	A	48	ASN	0	-0.011	-0.027	23.457	0.029	0.029	0.000	0.000	0.000	0.000
47	A	49	ALA	0	-0.008	-0.014	27.012	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	50	HIS	0	0.033	0.037	24.727	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	51	CYS	0	-0.071	-0.018	23.324	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	52	TYR	0	0.036	0.029	22.089	0.019	0.019	0.000	0.000	0.000	0.000
51	A	53	SER	0	0.004	0.002	21.989	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	54	PHE	0	0.070	0.043	16.530	0.013	0.013	0.000	0.000	0.000	0.000
53	A	55	LEU	0	0.020	0.022	14.659	-0.030	-0.030	0.000	0.000	0.000	0.000
54	A	56	ASP	-1	-0.826	-0.939	17.886	-0.210	-0.210	0.000	0.000	0.000	0.000
55	A	57	TYR	0	-0.033	-0.017	20.024	-0.027	-0.027	0.000	0.000	0.000	0.000
56	A	58	GLU	-1	-0.824	-0.903	21.246	-0.250	-0.250	0.000	0.000	0.000	0.000
57	A	59	SER	0	-0.032	-0.024	16.877	0.011	0.011	0.000	0.000	0.000	0.000
58	A	60	SER	0	-0.045	-0.031	14.913	0.034	0.034	0.000	0.000	0.000	0.000
59	A	61	VAL	0	-0.037	-0.026	10.034	-0.072	-0.072	0.000	0.000	0.000	0.000
60	A	62	TYR	0	-0.031	-0.041	8.953	0.091	0.091	0.000	0.000	0.000	0.000
61	A	63	PHE	0	0.029	-0.006	4.946	-0.572	-0.572	0.000	0.000	0.000	0.000
62	A	64	ARG	1	0.931	0.955	4.125	-0.316	-0.100	-0.001	-0.040	-0.175	0.000
63	A	65	GLY	0	0.032	0.029	5.919	0.304	0.304	0.000	0.000	0.000	0.000
64	A	66	GLN	0	-0.024	0.011	8.862	0.139	0.139	0.000	0.000	0.000	0.000
65	A	67	GLU	-1	-0.756	-0.842	10.371	-0.681	-0.681	0.000	0.000	0.000	0.000
66	A	68	PHE	0	-0.026	-0.010	10.223	0.110	0.110	0.000	0.000	0.000	0.000
67	A	69	VAL	0	0.025	0.016	14.440	-0.062	-0.062	0.000	0.000	0.000	0.000
68	A	70	VAL	0	-0.034	-0.009	16.666	0.035	0.035	0.000	0.000	0.000	0.000
69	A	71	LYS	1	0.833	0.899	18.683	0.265	0.265	0.000	0.000	0.000	0.000
70	A	72	GLN	0	-0.028	-0.012	21.133	0.024	0.024	0.000	0.000	0.000	0.000
71	A	73	LEU	0	0.003	0.007	19.754	-0.031	-0.031	0.000	0.000	0.000	0.000
72	A	74	SER	0	-0.012	0.022	22.210	0.014	0.014	0.000	0.000	0.000	0.000
73	A	75	HIS	0	-0.010	-0.030	23.078	-0.016	-0.016	0.000	0.000	0.000	0.000
74	A	76	ASP	-1	-0.894	-0.928	24.610	-0.102	-0.102	0.000	0.000	0.000	0.000
75	A	77	ALA	0	0.013	-0.019	25.173	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	78	VAL	0	0.005	0.006	27.375	0.010	0.010	0.000	0.000	0.000	0.000
77	A	79	GLY	0	0.045	0.043	27.819	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	80	LYS	1	0.824	0.888	24.636	0.027	0.027	0.000	0.000	0.000	0.000
79	A	81	THR	0	-0.017	-0.008	22.470	0.006	0.006	0.000	0.000	0.000	0.000
80	A	82	LEU	0	0.014	0.018	23.504	0.006	0.006	0.000	0.000	0.000	0.000
81	A	83	SER	0	-0.003	-0.008	20.565	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	84	LYS	1	0.837	0.932	19.272	0.294	0.294	0.000	0.000	0.000	0.000
83	A	85	ASP	-1	-0.767	-0.868	18.296	-0.179	-0.179	0.000	0.000	0.000	0.000
84	A	86	ILE	0	-0.007	-0.012	15.474	0.013	0.013	0.000	0.000	0.000	0.000
85	A	87	ARG	1	0.870	0.925	17.247	0.176	0.176	0.000	0.000	0.000	0.000
86	A	88	ALA	0	0.009	-0.009	14.865	0.011	0.011	0.000	0.000	0.000	0.000
87	A	89	PRO	0	0.016	-0.003	15.888	-0.020	-0.020	0.000	0.000	0.000	0.000
88	A	90	HIS	0	0.035	0.012	14.038	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	91	ILE	0	0.011	0.000	16.350	0.042	0.042	0.000	0.000	0.000	0.000
90	A	92	TYR	0	0.041	0.036	18.335	0.028	0.028	0.000	0.000	0.000	0.000
91	A	93	TYR	0	0.038	0.008	19.901	0.016	0.016	0.000	0.000	0.000	0.000
92	A	94	THR	0	-0.047	-0.039	21.020	0.013	0.013	0.000	0.000	0.000	0.000
93	A	95	CYS	0	-0.057	-0.018	23.643	0.014	0.014	0.000	0.000	0.000	0.000
94	A	96	GLN	0	-0.028	-0.012	26.119	0.020	0.020	0.000	0.000	0.000	0.000
95	A	97	ASP	-1	-0.952	-0.975	26.265	-0.175	-0.175	0.000	0.000	0.000	0.000
96	A	98	GLY	0	-0.074	-0.032	29.211	0.003	0.003	0.000	0.000	0.000	0.000
97	A	99	ARG	1	0.827	0.897	31.182	0.085	0.085	0.000	0.000	0.000	0.000
98	A	100	GLN	0	-0.023	-0.007	34.654	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	101	ASP	-1	-0.819	-0.909	36.882	-0.077	-0.077	0.000	0.000	0.000	0.000
100	A	102	ASP	-1	-0.921	-0.942	40.321	-0.060	-0.060	0.000	0.000	0.000	0.000
101	A	103	ALA	0	-0.032	-0.020	40.803	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	104	ILE	0	-0.056	-0.017	40.324	0.002	0.002	0.000	0.000	0.000	0.000
103	A	105	THR	0	0.009	0.003	44.031	0.000	0.000	0.000	0.000	0.000	0.000
104	A	106	GLY	0	0.003	0.004	46.075	0.001	0.001	0.000	0.000	0.000	0.000
105	A	107	SER	0	-0.037	-0.009	45.180	0.000	0.000	0.000	0.000	0.000	0.000
106	A	108	PHE	0	0.026	0.009	40.904	0.000	0.000	0.000	0.000	0.000	0.000
107	A	109	THR	0	0.062	0.039	38.402	0.001	0.001	0.000	0.000	0.000	0.000
108	A	110	LEU	0	0.094	0.050	31.536	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	111	GLU	-1	-0.911	-0.957	34.304	-0.048	-0.048	0.000	0.000	0.000	0.000
110	A	112	GLN	0	0.004	0.008	35.368	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	113	CYS	0	-0.021	0.004	36.038	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	114	LEU	0	0.060	0.027	30.097	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	115	THR	0	-0.051	-0.046	33.244	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	116	HIS	0	-0.055	-0.043	35.156	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	117	ILE	0	-0.023	0.012	31.256	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	118	PHE	0	0.007	-0.004	27.683	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	119	MLY	1	0.865	0.959	32.676	0.061	0.061	0.000	0.000	0.000	0.000
118	A	120	THR	0	-0.016	-0.014	35.794	0.000	0.000	0.000	0.000	0.000	0.000
119	A	121	ASP	-1	-0.771	-0.888	31.023	-0.141	-0.141	0.000	0.000	0.000	0.000
120	A	122	ASN	0	0.020	0.034	28.232	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	123	ARG	1	0.911	0.971	27.103	0.144	0.144	0.000	0.000	0.000	0.000
122	A	124	GLY	0	-0.023	-0.009	24.191	-0.020	-0.020	0.000	0.000	0.000	0.000
123	A	125	PHE	0	-0.042	-0.015	22.150	-0.012	-0.012	0.000	0.000	0.000	0.000
124	A	126	SER	0	-0.020	-0.002	23.329	0.014	0.014	0.000	0.000	0.000	0.000
125	A	127	TRP	0	0.011	-0.008	24.996	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.881	-0.915	24.058	-0.056	-0.056	0.000	0.000	0.000	0.000
127	A	129	ILE	0	0.011	0.010	27.431	0.000	0.000	0.000	0.000	0.000	0.000
128	A	130	ILE	0	-0.023	0.000	24.985	0.005	0.005	0.000	0.000	0.000	0.000
129	A	131	ASP	-1	-0.733	-0.902	29.256	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	132	PRO	0	-0.012	0.008	31.034	0.000	0.000	0.000	0.000	0.000	0.000
131	A	133	SER	0	-0.042	-0.027	33.967	0.002	0.002	0.000	0.000	0.000	0.000
132	A	134	ASN	0	-0.109	-0.046	36.199	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	135	ILE	0	-0.001	-0.004	34.160	0.001	0.001	0.000	0.000	0.000	0.000
134	A	136	LEU	0	-0.063	-0.017	33.007	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	137	GLU	-1	-0.896	-0.968	37.594	-0.012	-0.012	0.000	0.000	0.000	0.000
136	A	138	MLY	1	0.855	0.925	39.897	0.024	0.024	0.000	0.000	0.000	0.000
137	A	139	VAL	0	0.046	0.029	39.660	0.003	0.003	0.000	0.000	0.000	0.000
138	A	140	GLN	0	-0.043	-0.035	42.466	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	141	GLN	0	0.040	0.009	39.339	0.000	0.000	0.000	0.000	0.000	0.000
140	A	142	GLU	-1	-0.820	-0.929	43.795	-0.027	-0.027	0.000	0.000	0.000	0.000
141	A	143	ASN	0	-0.050	-0.035	44.561	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	144	PHE	0	0.028	0.015	35.281	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	145	GLY	0	0.035	0.003	38.395	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	146	ASN	0	-0.027	0.003	39.458	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	147	ASN	0	0.026	-0.003	35.857	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	148	ASN	0	0.006	0.001	31.210	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	149	TYR	0	0.020	-0.040	28.880	0.006	0.006	0.000	0.000	0.000	0.000
148	A	150	LEU	0	0.013	0.016	25.921	0.002	0.002	0.000	0.000	0.000	0.000
149	A	151	THR	0	0.031	0.021	29.023	0.006	0.006	0.000	0.000	0.000	0.000
150	A	152	LEU	0	-0.037	0.000	32.358	0.007	0.007	0.000	0.000	0.000	0.000
151	A	153	ILE	0	-0.010	-0.017	27.009	0.007	0.007	0.000	0.000	0.000	0.000
152	A	154	ASP	-1	-0.868	-0.942	28.652	-0.078	-0.078	0.000	0.000	0.000	0.000
153	A	155	GLN	0	-0.039	-0.023	31.165	0.004	0.004	0.000	0.000	0.000	0.000
154	A	156	LEU	0	-0.042	-0.024	32.502	0.006	0.006	0.000	0.000	0.000	0.000
155	A	157	LEU	0	-0.019	-0.010	27.636	0.006	0.006	0.000	0.000	0.000	0.000
156	A	158	ASP	-1	-0.872	-0.927	31.933	-0.031	-0.031	0.000	0.000	0.000	0.000
157	A	159	ASP	-1	-0.858	-0.873	35.011	-0.034	-0.034	0.000	0.000	0.000	0.000
158	A	160	TYR	0	-0.046	-0.071	34.606	0.003	0.003	0.000	0.000	0.000	0.000
159	A	161	GLY	0	0.024	0.039	34.272	0.005	0.005	0.000	0.000	0.000	0.000
160	A	162	VAL	0	-0.077	-0.039	30.138	0.005	0.005	0.000	0.000	0.000	0.000
161	A	163	VAL	0	0.007	0.018	24.651	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	164	VAL	0	0.029	0.006	23.606	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	165	ILE	0	-0.030	-0.026	19.143	0.000	0.000	0.000	0.000	0.000	0.000
164	A	166	PRO	0	-0.027	-0.017	18.549	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	167	ASP	-1	-0.842	-0.900	15.153	-0.214	-0.214	0.000	0.000	0.000	0.000
166	A	168	ASN	0	-0.023	-0.055	13.036	-0.065	-0.065	0.000	0.000	0.000	0.000
167	A	169	ARG	1	0.920	0.962	16.692	0.295	0.295	0.000	0.000	0.000	0.000
168	A	170	HIS	1	0.801	0.884	19.592	0.136	0.136	0.000	0.000	0.000	0.000
169	A	171	LEU	0	-0.001	-0.001	20.644	0.003	0.003	0.000	0.000	0.000	0.000
170	A	172	VAL	0	0.040	0.022	21.743	0.009	0.009	0.000	0.000	0.000	0.000
171	A	173	PHE	0	0.015	0.005	24.190	0.001	0.001	0.000	0.000	0.000	0.000
172	A	174	MLY	1	0.946	0.978	23.168	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	175	PRO	0	0.041	0.025	28.540	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	176	ARG	1	0.846	0.897	28.008	0.013	0.013	0.000	0.000	0.000	0.000
175	A	177	GLU	-1	-0.829	-0.876	30.249	0.005	0.005	0.000	0.000	0.000	0.000
176	A	178	ILE	0	-0.067	-0.031	28.884	0.006	0.006	0.000	0.000	0.000	0.000
177	A	179	TYR	0	-0.091	-0.056	22.515	0.001	0.001	0.000	0.000	0.000	0.000
178	A	180	GLY	0	0.060	0.041	24.422	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	181	ALA	0	-0.062	-0.046	25.056	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	182	LYS	1	0.812	0.893	26.466	-0.042	-0.042	0.000	0.000	0.000	0.000
181	A	183	THR	0	0.019	0.017	23.536	0.006	0.006	0.000	0.000	0.000	0.000
182	A	184	GLU	-1	-0.954	-0.984	25.946	0.118	0.118	0.000	0.000	0.000	0.000
183	A	185	ASN	0	-0.039	-0.015	22.391	0.003	0.003	0.000	0.000	0.000	0.000
184	A	186	PHE	0	-0.047	-0.033	26.711	-0.013	-0.013	0.000	0.000	0.000	0.000
185	A	187	ILE	0	0.000	0.003	27.233	0.006	0.006	0.000	0.000	0.000	0.000
186	A	188	ARG	1	0.817	0.885	30.929	-0.072	-0.072	0.000	0.000	0.000	0.000
187	A	189	TYR	0	-0.019	-0.029	32.840	0.001	0.001	0.000	0.000	0.000	0.000
188	A	190	MLY	1	0.937	0.958	35.123	-0.071	-0.071	0.000	0.000	0.000	0.000
189	A	191	TYR	0	-0.016	-0.020	35.353	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	192	ASN	0	0.024	0.048	32.536	0.005	0.005	0.000	0.000	0.000	0.000
191	A	193	THR	0	-0.035	-0.021	29.860	0.003	0.003	0.000	0.000	0.000	0.000
192	A	194	ASP	-1	-0.890	-0.955	26.726	0.093	0.093	0.000	0.000	0.000	0.000
193	A	195	GLU	-1	-0.856	-0.906	23.773	0.158	0.158	0.000	0.000	0.000	0.000
194	A	196	ALA	0	0.007	0.009	25.330	0.001	0.001	0.000	0.000	0.000	0.000
195	A	197	SER	0	-0.019	-0.004	27.851	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	198	PHE	0	0.016	-0.004	28.689	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	199	ASP	-1	-0.840	-0.890	32.186	0.015	0.015	0.000	0.000	0.000	0.000
198	A	200	ILE	0	-0.002	-0.013	34.682	0.000	0.000	0.000	0.000	0.000	0.000
199	A	201	ASP	-1	-0.866	-0.913	37.353	0.008	0.008	0.000	0.000	0.000	0.000
200	A	202	THR	0	0.030	-0.013	40.443	0.001	0.001	0.000	0.000	0.000	0.000
201	A	203	LEU	0	-0.071	-0.037	41.640	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	204	SER	0	-0.019	-0.020	40.068	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	205	LEU	0	-0.017	0.021	42.609	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	206	MLY	1	0.826	0.910	43.775	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	207	THR	0	0.029	-0.007	44.669	0.000	0.000	0.000	0.000	0.000	0.000
206	A	208	MLY	1	0.909	0.965	47.068	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	209	ILE	0	0.028	0.034	43.908	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	210	MLY	1	0.905	0.953	47.766	0.005	0.005	0.000	0.000	0.000	0.000
209	A	211	GLY	0	0.057	0.035	47.627	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	212	TYR	0	-0.039	-0.039	48.257	0.002	0.002	0.000	0.000	0.000	0.000
211	A	213	GLY	0	0.060	0.028	48.922	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	214	MLY	1	0.821	0.918	50.558	0.025	0.025	0.000	0.000	0.000	0.000
213	A	215	VAL	0	-0.015	-0.003	52.698	0.002	0.002	0.000	0.000	0.000	0.000
214	A	216	ASP	-1	-0.763	-0.900	56.184	-0.016	-0.016	0.000	0.000	0.000	0.000
215	A	217	SER	0	-0.006	0.001	58.861	0.000	0.000	0.000	0.000	0.000	0.000
216	A	218	ASN	0	-0.152	-0.086	61.388	0.000	0.000	0.000	0.000	0.000	0.000
217	A	219	GLY	0	0.004	0.015	60.478	0.001	0.001	0.000	0.000	0.000	0.000
218	A	220	ASN	0	-0.065	-0.030	60.573	0.001	0.001	0.000	0.000	0.000	0.000
219	A	221	ASN	0	-0.018	-0.006	56.004	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	222	TYR	0	0.014	0.001	54.467	0.000	0.000	0.000	0.000	0.000	0.000
221	A	223	PHE	0	-0.037	-0.009	49.449	0.001	0.001	0.000	0.000	0.000	0.000
222	A	224	SER	0	-0.015	-0.007	55.189	0.000	0.000	0.000	0.000	0.000	0.000
223	A	225	PRO	0	-0.026	-0.007	52.571	0.000	0.000	0.000	0.000	0.000	0.000
224	A	226	ILE	0	0.000	0.012	48.035	0.001	0.001	0.000	0.000	0.000	0.000
225	A	227	THR	0	-0.056	-0.031	49.966	0.000	0.000	0.000	0.000	0.000	0.000
226	A	228	TYR	0	0.084	0.039	42.753	0.001	0.001	0.000	0.000	0.000	0.000
227	A	229	THR	0	-0.047	-0.045	47.614	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	230	SER	0	0.004	-0.027	43.583	0.001	0.001	0.000	0.000	0.000	0.000
229	A	231	PRO	0	0.028	-0.003	44.235	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	232	GLU	-1	-0.791	-0.879	43.300	0.025	0.025	0.000	0.000	0.000	0.000
231	A	233	VAL	0	-0.083	-0.048	46.652	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	234	GLU	-1	-0.931	-0.964	49.842	0.014	0.014	0.000	0.000	0.000	0.000
233	A	235	MLY	1	0.883	0.974	45.939	-0.026	-0.026	0.000	0.000	0.000	0.000
234	A	236	TRP	0	-0.030	-0.016	44.230	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	237	GLY	0	0.047	0.039	49.975	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	238	ILE	0	-0.007	-0.002	50.879	0.000	0.000	0.000	0.000	0.000	0.000
237	A	239	ARG	1	0.842	0.924	48.396	-0.011	-0.011	0.000	0.000	0.000	0.000
238	A	240	TRP	0	0.042	0.006	48.952	0.000	0.000	0.000	0.000	0.000	0.000
239	A	241	GLN	0	-0.042	-0.042	41.111	0.002	0.002	0.000	0.000	0.000	0.000
240	A	242	GLU	-1	-0.946	-0.970	44.488	-0.015	-0.015	0.000	0.000	0.000	0.000
241	A	243	PRO	0	-0.035	-0.028	45.712	0.000	0.000	0.000	0.000	0.000	0.000
242	A	244	VAL	0	0.067	0.048	42.891	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	245	SER	0	-0.008	-0.018	45.528	0.002	0.002	0.000	0.000	0.000	0.000
244	A	246	ASP	-1	-0.765	-0.853	43.396	-0.029	-0.029	0.000	0.000	0.000	0.000
245	A	247	GLU	-1	-0.933	-0.969	46.711	-0.026	-0.026	0.000	0.000	0.000	0.000
246	A	248	ARG	1	0.800	0.848	40.651	0.034	0.034	0.000	0.000	0.000	0.000
247	A	249	TYR	0	-0.100	-0.032	42.233	0.000	0.000	0.000	0.000	0.000	0.000
248	A	250	THR	0	0.007	-0.001	48.595	0.001	0.001	0.000	0.000	0.000	0.000
249	A	251	VAL	0	-0.054	-0.036	49.129	0.002	0.002	0.000	0.000	0.000	0.000
250	A	252	ALA	0	0.016	0.008	48.951	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	253	GLY	0	0.042	0.032	45.834	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	254	ASN	0	0.078	0.066	39.502	0.002	0.002	0.000	0.000	0.000	0.000
253	A	255	MET	0	0.001	-0.001	42.293	0.001	0.001	0.000	0.000	0.000	0.000
254	A	256	GLN	0	-0.002	-0.019	43.966	0.000	0.000	0.000	0.000	0.000	0.000
255	A	257	ARG	1	0.748	0.822	34.512	0.011	0.011	0.000	0.000	0.000	0.000
256	A	258	ARG	1	0.899	0.935	39.288	0.024	0.024	0.000	0.000	0.000	0.000
257	A	259	LEU	0	-0.008	0.001	40.271	0.000	0.000	0.000	0.000	0.000	0.000
258	A	260	MLY	1	0.905	0.956	39.086	-0.012	-0.012	0.000	0.000	0.000	0.000
259	A	261	LEU	0	-0.034	-0.021	34.552	0.002	0.002	0.000	0.000	0.000	0.000
260	A	262	GLU	-1	-0.802	-0.897	36.724	-0.012	-0.012	0.000	0.000	0.000	0.000
261	A	263	LEU	0	-0.087	-0.022	39.098	0.000	0.000	0.000	0.000	0.000	0.000
262	A	264	GLN	0	0.005	0.004	36.493	0.000	0.000	0.000	0.000	0.000	0.000
263	A	265	ASP	-1	-0.823	-0.896	40.258	0.015	0.015	0.000	0.000	0.000	0.000
264	A	266	TYR	0	-0.049	-0.039	38.386	0.003	0.003	0.000	0.000	0.000	0.000
265	A	267	PRO	0	-0.012	-0.010	39.039	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	268	ALA	0	0.011	0.043	36.578	0.002	0.002	0.000	0.000	0.000	0.000
267	A	269	THR	0	-0.029	-0.011	32.656	0.002	0.002	0.000	0.000	0.000	0.000
268	A	270	THR	0	0.016	-0.004	29.296	0.000	0.000	0.000	0.000	0.000	0.000
269	A	271	GLY	0	0.018	-0.001	28.961	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	272	SER	0	-0.042	-0.012	24.459	-0.005	-0.005	0.000	0.000	0.000	0.000
271	A	273	VAL	0	-0.038	-0.037	22.915	0.003	0.003	0.000	0.000	0.000	0.000
272	A	274	ILE	0	0.043	0.032	19.275	0.002	0.002	0.000	0.000	0.000	0.000
273	A	275	LEU	0	0.018	0.011	19.841	-0.010	-0.010	0.000	0.000	0.000	0.000
274	A	276	MLY	1	0.815	0.900	19.664	-0.137	-0.137	0.000	0.000	0.000	0.000
275	A	277	ASN	0	-0.055	-0.050	19.686	0.015	0.015	0.000	0.000	0.000	0.000
276	A	278	ASP	-1	-0.774	-0.855	17.595	0.213	0.213	0.000	0.000	0.000	0.000
277	A	279	TYR	0	-0.174	-0.114	13.287	0.040	0.040	0.000	0.000	0.000	0.000
278	A	280	GLU	-1	-0.849	-0.902	13.315	0.402	0.402	0.000	0.000	0.000	0.000
279	A	281	CYS	0	-0.157	-0.091	13.727	-0.061	-0.061	0.000	0.000	0.000	0.000
280	A	282	GLU	-1	-0.832	-0.924	15.308	0.157	0.157	0.000	0.000	0.000	0.000
281	A	283	MLY	1	0.842	0.938	15.030	0.068	0.068	0.000	0.000	0.000	0.000
282	A	284	GLY	0	0.021	0.011	20.294	0.000	0.000	0.000	0.000	0.000	0.000
283	A	285	ASP	-1	-0.792	-0.872	21.602	0.089	0.089	0.000	0.000	0.000	0.000
284	A	286	TYR	0	-0.049	-0.035	24.379	-0.007	-0.007	0.000	0.000	0.000	0.000
285	A	287	VAL	0	0.014	0.019	25.351	0.011	0.011	0.000	0.000	0.000	0.000
286	A	288	LEU	0	0.008	0.010	28.138	-0.009	-0.009	0.000	0.000	0.000	0.000
287	A	289	PHE	0	-0.015	-0.019	31.321	0.005	0.005	0.000	0.000	0.000	0.000
288	A	290	ILE	0	0.014	0.007	33.215	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	291	TYR	0	0.024	0.002	36.260	0.001	0.001	0.000	0.000	0.000	0.000
290	A	292	GLU	-1	-0.785	-0.876	38.367	0.056	0.056	0.000	0.000	0.000	0.000
291	A	293	PRO	0	-0.059	-0.022	39.956	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	294	LEU	0	-0.058	-0.034	42.657	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	295	GLY	0	-0.017	0.005	42.087	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	296	ILE	0	-0.066	-0.026	40.863	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	297	ASP	-1	-0.837	-0.924	37.673	0.052	0.052	0.000	0.000	0.000	0.000
296	A	298	TYR	0	-0.051	-0.056	35.041	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	299	ASP	-1	-0.823	-0.894	31.759	0.051	0.051	0.000	0.000	0.000	0.000
298	A	300	VAL	0	-0.086	-0.042	28.698	-0.007	-0.007	0.000	0.000	0.000	0.000
299	A	301	GLN	0	-0.026	-0.011	26.367	0.000	0.000	0.000	0.000	0.000	0.000
300	A	302	ILE	0	0.011	0.015	20.435	-0.008	-0.008	0.000	0.000	0.000	0.000
301	A	303	VAL	0	0.006	-0.002	23.508	-0.008	-0.008	0.000	0.000	0.000	0.000
302	A	304	ALA	0	0.018	-0.006	20.990	-0.018	-0.018	0.000	0.000	0.000	0.000
303	A	305	TYR	0	-0.068	-0.060	13.508	0.047	0.047	0.000	0.000	0.000	0.000
304	A	306	MLY	1	0.907	0.973	16.520	0.008	0.008	0.000	0.000	0.000	0.000
305	A	307	MLY	1	0.873	0.948	11.465	-0.057	-0.057	0.000	0.000	0.000	0.000
306	A	308	TYR	0	0.105	0.043	11.218	-0.061	-0.061	0.000	0.000	0.000	0.000
307	A	309	PRO	0	-0.070	-0.024	6.171	0.130	0.130	0.000	0.000	0.000	0.000
308	A	310	PHE	0	-0.032	-0.014	2.549	-0.280	0.405	0.274	-0.266	-0.693	-0.002
309	A	311	THR	0	-0.031	-0.006	6.959	0.114	0.114	0.000	0.000	0.000	0.000
310	A	312	ILE	0	-0.005	-0.015	10.085	0.073	0.073	0.000	0.000	0.000	0.000
311	A	313	MLY	1	0.795	0.910	12.559	-0.139	-0.139	0.000	0.000	0.000	0.000
312	A	314	ALA	0	0.020	0.020	13.321	0.026	0.026	0.000	0.000	0.000	0.000
313	A	315	PRO	0	-0.016	-0.022	13.169	-0.035	-0.035	0.000	0.000	0.000	0.000
314	A	316	GLU	-1	-0.885	-0.910	15.611	0.049	0.049	0.000	0.000	0.000	0.000
315	A	317	ILE	0	-0.015	-0.016	17.506	-0.022	-0.022	0.000	0.000	0.000	0.000
316	A	318	THR	0	0.022	0.011	20.887	-0.005	-0.005	0.000	0.000	0.000	0.000
317	A	319	LEU	0	-0.021	-0.005	24.169	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	320	SER	0	0.038	-0.026	26.686	-0.005	-0.005	0.000	0.000	0.000	0.000
319	A	321	ASN	0	0.026	0.025	29.727	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	322	ASN	0	-0.063	-0.039	32.235	-0.005	-0.005	0.000	0.000	0.000	0.000
321	A	323	MLY	1	0.958	0.981	32.839	-0.014	-0.014	0.000	0.000	0.000	0.000
322	A	324	MLY	1	0.792	0.924	34.994	0.007	0.007	0.000	0.000	0.000	0.000
323	A	325	SER	0	0.085	0.024	33.391	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	326	ILE	0	0.124	0.073	26.664	0.007	0.007	0.000	0.000	0.000	0.000
325	A	327	VAL	0	0.003	0.001	30.487	0.003	0.003	0.000	0.000	0.000	0.000
326	A	328	SER	0	-0.048	-0.010	32.754	0.005	0.005	0.000	0.000	0.000	0.000
327	A	329	ILE	0	0.050	0.027	28.225	0.004	0.004	0.000	0.000	0.000	0.000
328	A	330	MET	0	0.015	-0.008	28.055	0.003	0.003	0.000	0.000	0.000	0.000
329	A	331	ALA	0	-0.030	-0.007	30.517	0.003	0.003	0.000	0.000	0.000	0.000
330	A	332	GLN	0	-0.004	-0.005	32.773	0.002	0.002	0.000	0.000	0.000	0.000
331	A	333	LEU	0	0.059	0.025	26.556	0.004	0.004	0.000	0.000	0.000	0.000
332	A	334	ALA	0	0.002	0.016	30.427	0.003	0.003	0.000	0.000	0.000	0.000
333	A	335	MLY	1	0.805	0.889	32.202	-0.010	-0.010	0.000	0.000	0.000	0.000
334	A	336	VAL	0	-0.032	-0.009	29.289	0.003	0.003	0.000	0.000	0.000	0.000
335	A	337	LEU	0	-0.008	-0.002	26.288	0.004	0.004	0.000	0.000	0.000	0.000
336	A	338	MLY	1	0.860	0.947	30.402	-0.013	-0.013	0.000	0.000	0.000	0.000
337	A	339	GLY	0	-0.028	-0.017	33.931	0.002	0.002	0.000	0.000	0.000	0.000

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