FMO DATABASE

FMODB ID: VR9Z1

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	OptAll
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	-5423127.056801
FMO2-HF: Nuclear repulsion	5284991.964767
FMO2-HF: Total energy	-138135.092034
FMO2-MP2: Total energy	-138542.332533

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.
0.603	2.557	0.117	-0.714	-1.356	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 : -0.069 / q_NPA : -0.048

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	-0.003	0.015	3.864	0.700	1.850	-0.010	-0.499	-0.641	0.001
4	A	6	ILE	0	-0.011	0.003	6.764	0.186	0.186	0.000	0.000	0.000	0.000
5	A	7	VAL	0	-0.020	-0.016	9.547	0.075	0.075	0.000	0.000	0.000	0.000
6	A	8	ALA	0	0.022	0.011	13.105	0.006	0.006	0.000	0.000	0.000	0.000
7	A	9	ASP	-1	-0.719	-0.852	16.434	-0.139	-0.139	0.000	0.000	0.000	0.000
8	A	10	PHE	0	-0.015	-0.003	20.056	0.008	0.008	0.000	0.000	0.000	0.000
9	A	11	TRP	0	-0.054	-0.034	22.180	0.008	0.008	0.000	0.000	0.000	0.000
10	A	12	MLY	1	0.861	0.965	16.650	0.146	0.146	0.000	0.000	0.000	0.000
11	A	13	ASN	0	-0.122	-0.068	21.038	0.012	0.012	0.000	0.000	0.000	0.000
12	A	14	ASN	0	-0.115	-0.065	19.575	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	15	GLU	-1	-0.868	-0.951	14.690	-0.196	-0.196	0.000	0.000	0.000	0.000
14	A	16	GLU	-1	-0.959	-0.980	13.055	-0.326	-0.326	0.000	0.000	0.000	0.000
15	A	17	ILE	0	-0.013	-0.007	7.357	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	18	LEU	0	0.009	0.018	9.708	0.144	0.144	0.000	0.000	0.000	0.000
17	A	19	THR	0	-0.011	-0.034	9.095	-0.103	-0.103	0.000	0.000	0.000	0.000
18	A	20	ASP	-1	-0.865	-0.938	10.926	-0.157	-0.157	0.000	0.000	0.000	0.000
19	A	21	PHE	0	0.005	0.001	6.109	0.095	0.095	0.000	0.000	0.000	0.000
20	A	22	ASP	-1	-0.868	-0.932	11.341	0.075	0.075	0.000	0.000	0.000	0.000
21	A	23	MLY	1	0.867	0.944	6.960	-0.113	-0.113	0.000	0.000	0.000	0.000
22	A	24	ASP	-1	-0.817	-0.901	10.163	0.121	0.121	0.000	0.000	0.000	0.000
23	A	25	SER	0	-0.049	-0.036	13.010	-0.030	-0.030	0.000	0.000	0.000	0.000
24	A	26	PHE	0	0.004	-0.002	9.213	-0.056	-0.056	0.000	0.000	0.000	0.000
25	A	27	OCS	-1	-0.822	-0.890	11.390	-0.022	-0.022	0.000	0.000	0.000	0.000
26	A	28	GLU	-1	-0.791	-0.871	11.322	-0.161	-0.161	0.000	0.000	0.000	0.000
27	A	29	SER	0	0.034	-0.006	13.455	0.039	0.039	0.000	0.000	0.000	0.000
28	A	30	TRP	0	-0.003	-0.020	17.031	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	31	THR	0	-0.032	-0.027	18.735	0.009	0.009	0.000	0.000	0.000	0.000
30	A	32	GLU	-1	-0.699	-0.818	22.482	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	33	ASN	0	-0.047	-0.035	24.140	0.000	0.000	0.000	0.000	0.000	0.000
32	A	34	GLU	-1	-0.892	-0.926	24.759	-0.021	-0.021	0.000	0.000	0.000	0.000
33	A	35	MET	0	-0.078	-0.044	19.866	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	36	TRP	0	-0.020	-0.034	13.228	0.009	0.009	0.000	0.000	0.000	0.000
35	A	37	SER	0	-0.026	-0.008	16.516	0.004	0.004	0.000	0.000	0.000	0.000
36	A	38	ILE	0	-0.017	0.009	10.792	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	39	GLU	-1	-0.846	-0.915	14.084	-0.071	-0.071	0.000	0.000	0.000	0.000
38	A	40	PHE	0	0.004	-0.001	12.385	-0.035	-0.035	0.000	0.000	0.000	0.000
39	A	41	MLY	1	0.845	0.913	14.479	0.067	0.067	0.000	0.000	0.000	0.000
40	A	42	VAL	0	0.004	0.004	14.157	-0.018	-0.018	0.000	0.000	0.000	0.000
41	A	43	ALA	0	0.004	0.004	16.438	0.022	0.022	0.000	0.000	0.000	0.000
42	A	44	GLN	0	-0.003	0.001	17.910	0.018	0.018	0.000	0.000	0.000	0.000
43	A	45	THR	0	0.033	0.002	20.476	0.012	0.012	0.000	0.000	0.000	0.000
44	A	46	PRO	0	-0.031	-0.005	21.988	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	47	LYS	1	0.892	0.932	21.936	0.108	0.108	0.000	0.000	0.000	0.000
46	A	48	ASN	0	-0.007	-0.035	22.760	0.016	0.016	0.000	0.000	0.000	0.000
47	A	49	ALA	0	-0.002	-0.013	26.224	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	50	HIS	0	0.037	0.048	24.104	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	51	CYS	0	-0.056	-0.008	22.839	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	52	TYR	0	0.025	0.018	21.947	0.013	0.013	0.000	0.000	0.000	0.000
51	A	53	SER	0	-0.001	-0.005	21.781	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	54	PHE	0	0.050	0.036	16.759	0.012	0.012	0.000	0.000	0.000	0.000
53	A	55	LEU	0	0.023	0.026	15.328	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	56	ASP	-1	-0.826	-0.929	18.429	-0.101	-0.101	0.000	0.000	0.000	0.000
55	A	57	TYR	0	-0.017	-0.026	20.721	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	58	GLU	-1	-0.846	-0.918	21.929	-0.091	-0.091	0.000	0.000	0.000	0.000
57	A	59	SER	0	-0.016	-0.004	17.628	0.011	0.011	0.000	0.000	0.000	0.000
58	A	60	SER	0	-0.036	-0.030	15.693	0.004	0.004	0.000	0.000	0.000	0.000
59	A	61	VAL	0	-0.041	-0.027	10.872	-0.039	-0.039	0.000	0.000	0.000	0.000
60	A	62	TYR	0	-0.035	-0.039	9.406	0.070	0.070	0.000	0.000	0.000	0.000
61	A	63	PHE	0	0.028	-0.004	5.919	-0.282	-0.282	0.000	0.000	0.000	0.000
62	A	64	ARG	1	0.878	0.933	4.006	0.538	0.759	-0.001	-0.037	-0.183	0.000
63	A	65	GLY	0	0.036	0.033	6.081	0.041	0.041	0.000	0.000	0.000	0.000
64	A	66	GLN	0	-0.022	0.004	9.186	-0.056	-0.056	0.000	0.000	0.000	0.000
65	A	67	GLU	-1	-0.756	-0.847	10.831	-0.181	-0.181	0.000	0.000	0.000	0.000
66	A	68	PHE	0	-0.035	-0.014	10.858	0.020	0.020	0.000	0.000	0.000	0.000
67	A	69	VAL	0	0.019	0.013	15.099	-0.018	-0.018	0.000	0.000	0.000	0.000
68	A	70	VAL	0	-0.010	0.001	17.276	0.010	0.010	0.000	0.000	0.000	0.000
69	A	71	LYS	1	0.813	0.903	19.374	0.097	0.097	0.000	0.000	0.000	0.000
70	A	72	GLN	0	-0.017	-0.010	21.552	0.011	0.011	0.000	0.000	0.000	0.000
71	A	73	LEU	0	-0.003	0.015	20.162	-0.017	-0.017	0.000	0.000	0.000	0.000
72	A	74	SER	0	-0.040	-0.008	22.509	0.007	0.007	0.000	0.000	0.000	0.000
73	A	75	HIS	0	0.001	-0.023	23.594	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	76	ASP	-1	-0.873	-0.901	24.963	-0.052	-0.052	0.000	0.000	0.000	0.000
75	A	77	ALA	0	-0.007	-0.025	25.829	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	78	VAL	0	0.023	0.019	27.926	0.006	0.006	0.000	0.000	0.000	0.000
77	A	79	GLY	0	0.029	0.030	27.991	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	80	LYS	1	0.831	0.891	24.976	0.011	0.011	0.000	0.000	0.000	0.000
79	A	81	THR	0	-0.025	-0.023	23.311	0.003	0.003	0.000	0.000	0.000	0.000
80	A	82	LEU	0	0.017	0.014	24.035	0.004	0.004	0.000	0.000	0.000	0.000
81	A	83	SER	0	-0.010	-0.006	21.173	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	84	LYS	1	0.822	0.921	19.988	0.147	0.147	0.000	0.000	0.000	0.000
83	A	85	ASP	-1	-0.778	-0.864	18.850	-0.092	-0.092	0.000	0.000	0.000	0.000
84	A	86	ILE	0	0.000	-0.001	15.960	0.012	0.012	0.000	0.000	0.000	0.000
85	A	87	ARG	1	0.851	0.903	17.418	0.081	0.081	0.000	0.000	0.000	0.000
86	A	88	ALA	0	-0.001	-0.004	15.438	0.008	0.008	0.000	0.000	0.000	0.000
87	A	89	PRO	0	0.018	0.000	16.470	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	90	HIS	0	0.034	0.013	14.468	-0.016	-0.016	0.000	0.000	0.000	0.000
89	A	91	ILE	0	-0.008	-0.009	16.676	0.012	0.012	0.000	0.000	0.000	0.000
90	A	92	TYR	0	0.060	0.033	18.597	0.009	0.009	0.000	0.000	0.000	0.000
91	A	93	TYR	0	0.014	0.004	20.483	0.004	0.004	0.000	0.000	0.000	0.000
92	A	94	THR	0	-0.038	-0.026	21.671	0.003	0.003	0.000	0.000	0.000	0.000
93	A	95	CYS	0	-0.084	-0.034	24.214	0.004	0.004	0.000	0.000	0.000	0.000
94	A	96	GLN	0	-0.003	-0.001	26.592	0.006	0.006	0.000	0.000	0.000	0.000
95	A	97	ASP	-1	-0.917	-0.953	26.289	-0.058	-0.058	0.000	0.000	0.000	0.000
96	A	98	GLY	0	-0.046	-0.032	29.384	0.000	0.000	0.000	0.000	0.000	0.000
97	A	99	ARG	1	0.781	0.875	31.645	0.023	0.023	0.000	0.000	0.000	0.000
98	A	100	GLN	0	-0.026	-0.013	35.095	0.000	0.000	0.000	0.000	0.000	0.000
99	A	101	ASP	-1	-0.835	-0.911	37.204	-0.021	-0.021	0.000	0.000	0.000	0.000
100	A	102	ASP	-1	-0.888	-0.933	40.674	-0.014	-0.014	0.000	0.000	0.000	0.000
101	A	103	ALA	0	-0.038	-0.034	41.230	0.000	0.000	0.000	0.000	0.000	0.000
102	A	104	ILE	0	-0.062	-0.015	40.727	0.001	0.001	0.000	0.000	0.000	0.000
103	A	105	THR	0	0.013	0.001	44.590	0.000	0.000	0.000	0.000	0.000	0.000
104	A	106	GLY	0	-0.009	0.000	46.857	0.000	0.000	0.000	0.000	0.000	0.000
105	A	107	SER	0	-0.005	0.008	45.604	0.000	0.000	0.000	0.000	0.000	0.000
106	A	108	PHE	0	0.019	0.014	41.319	0.000	0.000	0.000	0.000	0.000	0.000
107	A	109	THR	0	0.032	-0.001	38.436	0.000	0.000	0.000	0.000	0.000	0.000
108	A	110	LEU	0	0.087	0.054	31.840	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	111	GLU	-1	-0.807	-0.889	34.379	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	112	GLN	0	-0.022	0.002	35.429	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	113	CYS	0	-0.019	0.004	36.463	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	114	LEU	0	0.062	0.020	30.331	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	115	THR	0	-0.070	-0.057	33.363	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	116	HIS	0	-0.036	-0.027	35.426	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	117	ILE	0	-0.015	0.012	31.545	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	118	PHE	0	0.018	-0.003	27.830	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	119	MLY	1	0.830	0.948	32.833	0.012	0.012	0.000	0.000	0.000	0.000
118	A	120	THR	0	-0.004	-0.007	36.163	0.000	0.000	0.000	0.000	0.000	0.000
119	A	121	ASP	-1	-0.778	-0.880	31.538	-0.034	-0.034	0.000	0.000	0.000	0.000
120	A	122	ASN	0	0.025	0.039	28.758	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	123	ARG	1	0.858	0.930	27.551	0.039	0.039	0.000	0.000	0.000	0.000
122	A	124	GLY	0	-0.008	-0.003	24.705	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	125	PHE	0	-0.027	-0.010	22.576	0.003	0.003	0.000	0.000	0.000	0.000
124	A	126	SER	0	-0.037	-0.009	23.971	0.004	0.004	0.000	0.000	0.000	0.000
125	A	127	TRP	0	0.008	0.007	25.185	0.001	0.001	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.862	-0.914	24.347	0.023	0.023	0.000	0.000	0.000	0.000
127	A	129	ILE	0	0.010	-0.001	27.947	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	130	ILE	0	-0.018	0.008	24.736	0.001	0.001	0.000	0.000	0.000	0.000
129	A	131	ASP	-1	-0.728	-0.895	29.070	0.011	0.011	0.000	0.000	0.000	0.000
130	A	132	PRO	0	-0.050	-0.017	30.930	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	133	SER	0	-0.047	-0.030	33.865	0.000	0.000	0.000	0.000	0.000	0.000
132	A	134	ASN	0	-0.088	-0.033	36.373	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	135	ILE	0	0.008	0.006	34.352	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	136	LEU	0	-0.076	-0.028	32.957	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	137	GLU	-1	-0.885	-0.957	37.566	0.003	0.003	0.000	0.000	0.000	0.000
136	A	138	MLY	1	0.812	0.894	40.069	0.001	0.001	0.000	0.000	0.000	0.000
137	A	139	VAL	0	0.037	0.025	39.913	0.000	0.000	0.000	0.000	0.000	0.000
138	A	140	GLN	0	-0.039	-0.032	42.773	0.000	0.000	0.000	0.000	0.000	0.000
139	A	141	GLN	0	0.042	0.007	39.707	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	142	GLU	-1	-0.812	-0.919	44.271	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	143	ASN	0	-0.034	-0.025	45.349	0.000	0.000	0.000	0.000	0.000	0.000
142	A	144	PHE	0	0.011	0.022	35.803	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	145	GLY	0	0.055	0.000	39.253	0.000	0.000	0.000	0.000	0.000	0.000
144	A	146	ASN	0	-0.011	0.018	40.088	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	147	ASN	0	0.042	0.014	36.383	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	148	ASN	0	0.014	-0.003	31.576	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	149	TYR	0	-0.005	-0.050	29.301	0.002	0.002	0.000	0.000	0.000	0.000
148	A	150	LEU	0	0.013	0.022	26.389	0.002	0.002	0.000	0.000	0.000	0.000
149	A	151	THR	0	0.035	0.017	29.407	0.002	0.002	0.000	0.000	0.000	0.000
150	A	152	LEU	0	-0.070	-0.021	32.726	0.002	0.002	0.000	0.000	0.000	0.000
151	A	153	ILE	0	-0.011	-0.019	27.300	0.003	0.003	0.000	0.000	0.000	0.000
152	A	154	ASP	-1	-0.854	-0.940	29.282	-0.019	-0.019	0.000	0.000	0.000	0.000
153	A	155	GLN	0	-0.036	-0.026	31.653	0.001	0.001	0.000	0.000	0.000	0.000
154	A	156	LEU	0	-0.032	-0.021	32.975	0.002	0.002	0.000	0.000	0.000	0.000
155	A	157	LEU	0	-0.012	-0.004	28.420	0.002	0.002	0.000	0.000	0.000	0.000
156	A	158	ASP	-1	-0.861	-0.923	32.512	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	159	ASP	-1	-0.832	-0.863	35.714	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	160	TYR	0	-0.039	-0.055	35.010	0.001	0.001	0.000	0.000	0.000	0.000
159	A	161	GLY	0	0.018	0.031	34.983	0.002	0.002	0.000	0.000	0.000	0.000
160	A	162	VAL	0	-0.084	-0.042	30.585	0.002	0.002	0.000	0.000	0.000	0.000
161	A	163	VAL	0	0.006	0.012	25.149	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	164	VAL	0	0.024	0.002	23.966	0.001	0.001	0.000	0.000	0.000	0.000
163	A	165	ILE	0	0.001	-0.003	19.296	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	166	PRO	0	-0.030	-0.022	19.159	0.005	0.005	0.000	0.000	0.000	0.000
165	A	167	ASP	-1	-0.819	-0.873	15.683	0.050	0.050	0.000	0.000	0.000	0.000
166	A	168	ASN	0	-0.040	-0.061	13.472	-0.030	-0.030	0.000	0.000	0.000	0.000
167	A	169	ARG	1	0.944	0.977	17.076	0.050	0.050	0.000	0.000	0.000	0.000
168	A	170	HIS	1	0.794	0.871	20.099	-0.013	-0.013	0.000	0.000	0.000	0.000
169	A	171	LEU	0	-0.001	-0.008	21.160	0.004	0.004	0.000	0.000	0.000	0.000
170	A	172	VAL	0	0.019	0.006	21.665	0.001	0.001	0.000	0.000	0.000	0.000
171	A	173	PHE	0	0.023	0.006	24.206	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	174	MLY	1	0.919	0.966	23.317	-0.024	-0.024	0.000	0.000	0.000	0.000
173	A	175	PRO	0	0.047	0.023	28.742	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	176	ARG	1	0.837	0.895	28.342	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	177	GLU	-1	-0.819	-0.883	30.499	0.010	0.010	0.000	0.000	0.000	0.000
176	A	178	ILE	0	-0.063	-0.027	29.200	0.002	0.002	0.000	0.000	0.000	0.000
177	A	179	TYR	0	-0.094	-0.044	22.941	0.003	0.003	0.000	0.000	0.000	0.000
178	A	180	GLY	0	0.066	0.040	24.318	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	181	ALA	0	-0.045	-0.041	25.139	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	182	LYS	1	0.765	0.867	26.606	-0.022	-0.022	0.000	0.000	0.000	0.000
181	A	183	THR	0	0.008	0.017	23.630	0.002	0.002	0.000	0.000	0.000	0.000
182	A	184	GLU	-1	-0.945	-0.979	26.234	0.046	0.046	0.000	0.000	0.000	0.000
183	A	185	ASN	0	-0.024	-0.017	22.932	0.003	0.003	0.000	0.000	0.000	0.000
184	A	186	PHE	0	-0.038	-0.022	27.068	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	187	ILE	0	0.003	-0.003	27.838	0.002	0.002	0.000	0.000	0.000	0.000
186	A	188	ARG	1	0.819	0.879	31.688	-0.030	-0.030	0.000	0.000	0.000	0.000
187	A	189	TYR	0	-0.012	-0.012	33.160	0.000	0.000	0.000	0.000	0.000	0.000
188	A	190	MLY	1	0.933	0.955	35.502	-0.031	-0.031	0.000	0.000	0.000	0.000
189	A	191	TYR	0	-0.017	-0.017	35.375	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	192	ASN	0	0.024	0.042	32.622	0.002	0.002	0.000	0.000	0.000	0.000
191	A	193	THR	0	-0.043	-0.029	30.063	0.002	0.002	0.000	0.000	0.000	0.000
192	A	194	ASP	-1	-0.883	-0.943	26.740	0.044	0.044	0.000	0.000	0.000	0.000
193	A	195	GLU	-1	-0.845	-0.900	24.065	0.068	0.068	0.000	0.000	0.000	0.000
194	A	196	ALA	0	-0.009	-0.001	25.342	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	197	SER	0	-0.022	-0.009	27.883	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	198	PHE	0	0.015	-0.008	29.000	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	199	ASP	-1	-0.795	-0.880	32.079	0.009	0.009	0.000	0.000	0.000	0.000
198	A	200	ILE	0	-0.001	-0.011	34.894	0.000	0.000	0.000	0.000	0.000	0.000
199	A	201	ASP	-1	-0.857	-0.920	37.699	0.005	0.005	0.000	0.000	0.000	0.000
200	A	202	THR	0	0.027	-0.008	40.836	0.001	0.001	0.000	0.000	0.000	0.000
201	A	203	LEU	0	-0.076	-0.033	42.365	0.000	0.000	0.000	0.000	0.000	0.000
202	A	204	SER	0	0.004	-0.010	40.647	0.000	0.000	0.000	0.000	0.000	0.000
203	A	205	LEU	0	-0.021	0.013	42.759	0.000	0.000	0.000	0.000	0.000	0.000
204	A	206	MLY	1	0.792	0.899	43.876	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	207	THR	0	0.020	-0.005	44.800	0.000	0.000	0.000	0.000	0.000	0.000
206	A	208	MLY	1	0.876	0.931	47.196	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	209	ILE	0	0.033	0.035	43.997	0.000	0.000	0.000	0.000	0.000	0.000
208	A	210	MLY	1	0.886	0.939	48.028	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	211	GLY	0	0.075	0.030	47.859	0.000	0.000	0.000	0.000	0.000	0.000
210	A	212	TYR	0	-0.030	-0.029	48.593	0.001	0.001	0.000	0.000	0.000	0.000
211	A	213	GLY	0	0.053	0.023	49.137	0.000	0.000	0.000	0.000	0.000	0.000
212	A	214	MLY	1	0.813	0.916	50.923	0.004	0.004	0.000	0.000	0.000	0.000
213	A	215	VAL	0	-0.013	-0.010	53.033	0.001	0.001	0.000	0.000	0.000	0.000
214	A	216	ASP	-1	-0.750	-0.863	56.574	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	217	SER	0	-0.040	-0.027	59.523	0.000	0.000	0.000	0.000	0.000	0.000
216	A	218	ASN	0	-0.115	-0.072	62.045	0.000	0.000	0.000	0.000	0.000	0.000
217	A	219	GLY	0	0.006	0.013	61.078	0.000	0.000	0.000	0.000	0.000	0.000
218	A	220	ASN	0	-0.094	-0.048	60.967	0.000	0.000	0.000	0.000	0.000	0.000
219	A	221	ASN	0	-0.008	-0.011	56.153	0.000	0.000	0.000	0.000	0.000	0.000
220	A	222	TYR	0	0.012	-0.004	54.824	0.000	0.000	0.000	0.000	0.000	0.000
221	A	223	PHE	0	-0.051	-0.010	49.994	0.000	0.000	0.000	0.000	0.000	0.000
222	A	224	SER	0	-0.001	-0.002	55.783	0.000	0.000	0.000	0.000	0.000	0.000
223	A	225	PRO	0	-0.045	-0.009	53.015	0.000	0.000	0.000	0.000	0.000	0.000
224	A	226	ILE	0	0.021	0.018	48.148	0.000	0.000	0.000	0.000	0.000	0.000
225	A	227	THR	0	-0.042	-0.033	49.920	0.000	0.000	0.000	0.000	0.000	0.000
226	A	228	TYR	0	0.092	0.056	42.827	0.001	0.001	0.000	0.000	0.000	0.000
227	A	229	THR	0	-0.017	-0.018	47.762	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	230	SER	0	-0.002	-0.012	43.256	0.001	0.001	0.000	0.000	0.000	0.000
229	A	231	PRO	0	0.034	0.001	44.558	0.000	0.000	0.000	0.000	0.000	0.000
230	A	232	GLU	-1	-0.756	-0.854	43.310	0.012	0.012	0.000	0.000	0.000	0.000
231	A	233	VAL	0	-0.078	-0.050	46.666	0.000	0.000	0.000	0.000	0.000	0.000
232	A	234	GLU	-1	-0.930	-0.965	49.988	0.008	0.008	0.000	0.000	0.000	0.000
233	A	235	MLY	1	0.860	0.964	46.305	-0.013	-0.013	0.000	0.000	0.000	0.000
234	A	236	TRP	0	-0.047	-0.034	44.329	0.000	0.000	0.000	0.000	0.000	0.000
235	A	237	GLY	0	0.055	0.044	50.165	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	238	ILE	0	-0.013	-0.007	51.150	0.000	0.000	0.000	0.000	0.000	0.000
237	A	239	ARG	1	0.839	0.926	48.481	-0.007	-0.007	0.000	0.000	0.000	0.000
238	A	240	TRP	0	0.025	-0.007	48.984	0.000	0.000	0.000	0.000	0.000	0.000
239	A	241	GLN	0	-0.032	-0.033	41.472	0.001	0.001	0.000	0.000	0.000	0.000
240	A	242	GLU	-1	-0.910	-0.962	44.484	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	243	PRO	0	-0.060	-0.027	46.205	0.000	0.000	0.000	0.000	0.000	0.000
242	A	244	VAL	0	0.088	0.051	43.143	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	245	SER	0	-0.016	-0.026	45.818	0.001	0.001	0.000	0.000	0.000	0.000
244	A	246	ASP	-1	-0.770	-0.847	43.610	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	247	GLU	-1	-0.927	-0.971	46.979	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	248	ARG	1	0.791	0.850	40.935	0.005	0.005	0.000	0.000	0.000	0.000
247	A	249	TYR	0	-0.091	-0.036	42.681	0.000	0.000	0.000	0.000	0.000	0.000
248	A	250	THR	0	0.014	0.010	49.030	0.000	0.000	0.000	0.000	0.000	0.000
249	A	251	VAL	0	-0.057	-0.035	49.368	0.000	0.000	0.000	0.000	0.000	0.000
250	A	252	ALA	0	0.007	0.002	49.336	0.000	0.000	0.000	0.000	0.000	0.000
251	A	253	GLY	0	0.055	0.028	45.978	0.000	0.000	0.000	0.000	0.000	0.000
252	A	254	ASN	0	0.039	0.044	39.721	0.000	0.000	0.000	0.000	0.000	0.000
253	A	255	MET	0	0.015	0.027	42.581	0.000	0.000	0.000	0.000	0.000	0.000
254	A	256	GLN	0	0.002	-0.029	44.119	0.000	0.000	0.000	0.000	0.000	0.000
255	A	257	ARG	1	0.731	0.827	34.971	-0.006	-0.006	0.000	0.000	0.000	0.000
256	A	258	ARG	1	0.881	0.924	39.308	0.002	0.002	0.000	0.000	0.000	0.000
257	A	259	LEU	0	-0.028	-0.013	40.582	0.000	0.000	0.000	0.000	0.000	0.000
258	A	260	MLY	1	0.906	0.953	39.593	-0.010	-0.010	0.000	0.000	0.000	0.000
259	A	261	LEU	0	-0.025	-0.008	34.783	0.001	0.001	0.000	0.000	0.000	0.000
260	A	262	GLU	-1	-0.778	-0.873	36.846	0.000	0.000	0.000	0.000	0.000	0.000
261	A	263	LEU	0	-0.070	-0.018	39.283	0.000	0.000	0.000	0.000	0.000	0.000
262	A	264	GLN	0	-0.003	-0.009	37.014	0.000	0.000	0.000	0.000	0.000	0.000
263	A	265	ASP	-1	-0.806	-0.905	40.310	0.010	0.010	0.000	0.000	0.000	0.000
264	A	266	TYR	0	-0.034	-0.020	38.584	0.001	0.001	0.000	0.000	0.000	0.000
265	A	267	PRO	0	-0.008	-0.013	39.587	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	268	ALA	0	0.025	0.050	37.039	0.001	0.001	0.000	0.000	0.000	0.000
267	A	269	THR	0	-0.032	-0.003	33.062	0.000	0.000	0.000	0.000	0.000	0.000
268	A	270	THR	0	0.016	-0.010	29.968	0.000	0.000	0.000	0.000	0.000	0.000
269	A	271	GLY	0	0.005	-0.006	29.146	0.000	0.000	0.000	0.000	0.000	0.000
270	A	272	SER	0	-0.046	-0.023	24.265	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	273	VAL	0	-0.038	-0.029	23.340	0.002	0.002	0.000	0.000	0.000	0.000
272	A	274	ILE	0	0.036	0.032	19.467	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	275	LEU	0	-0.025	-0.002	20.384	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	276	MLY	1	0.815	0.899	20.382	-0.059	-0.059	0.000	0.000	0.000	0.000
275	A	277	ASN	0	-0.041	-0.017	20.517	0.008	0.008	0.000	0.000	0.000	0.000
276	A	278	ASP	-1	-0.782	-0.891	18.092	0.067	0.067	0.000	0.000	0.000	0.000
277	A	279	TYR	0	-0.153	-0.094	13.984	0.015	0.015	0.000	0.000	0.000	0.000
278	A	280	GLU	-1	-0.824	-0.885	13.713	0.123	0.123	0.000	0.000	0.000	0.000
279	A	281	CYS	0	-0.156	-0.103	13.521	-0.022	-0.022	0.000	0.000	0.000	0.000
280	A	282	GLU	-1	-0.883	-0.940	15.217	0.048	0.048	0.000	0.000	0.000	0.000
281	A	283	MLY	1	0.842	0.925	15.413	0.009	0.009	0.000	0.000	0.000	0.000
282	A	284	GLY	0	0.009	0.006	20.719	0.002	0.002	0.000	0.000	0.000	0.000
283	A	285	ASP	-1	-0.793	-0.892	21.675	0.036	0.036	0.000	0.000	0.000	0.000
284	A	286	TYR	0	-0.038	-0.015	24.601	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	287	VAL	0	0.027	0.022	25.606	0.004	0.004	0.000	0.000	0.000	0.000
286	A	288	LEU	0	0.004	0.003	28.457	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	289	PHE	0	-0.005	0.001	31.767	0.002	0.002	0.000	0.000	0.000	0.000
288	A	290	ILE	0	0.006	-0.006	33.557	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	291	TYR	0	0.024	0.010	36.822	0.001	0.001	0.000	0.000	0.000	0.000
290	A	292	GLU	-1	-0.775	-0.865	38.852	0.024	0.024	0.000	0.000	0.000	0.000
291	A	293	PRO	0	-0.071	-0.035	40.341	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	294	LEU	0	-0.063	-0.028	43.262	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	295	GLY	0	-0.017	-0.001	42.786	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	296	ILE	0	-0.057	-0.030	41.324	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	297	ASP	-1	-0.854	-0.931	38.087	0.023	0.023	0.000	0.000	0.000	0.000
296	A	298	TYR	0	-0.055	-0.054	35.317	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	299	ASP	-1	-0.795	-0.890	32.264	0.023	0.023	0.000	0.000	0.000	0.000
298	A	300	VAL	0	-0.079	-0.034	29.013	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	301	GLN	0	-0.032	-0.014	26.805	0.000	0.000	0.000	0.000	0.000	0.000
300	A	302	ILE	0	0.018	0.009	20.741	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	303	VAL	0	0.010	0.009	23.457	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	304	ALA	0	0.027	0.000	21.503	-0.006	-0.006	0.000	0.000	0.000	0.000
303	A	305	TYR	0	-0.055	-0.053	13.977	0.020	0.020	0.000	0.000	0.000	0.000
304	A	306	MLY	1	0.892	0.956	16.825	0.017	0.017	0.000	0.000	0.000	0.000
305	A	307	MLY	1	0.895	0.968	11.936	0.036	0.036	0.000	0.000	0.000	0.000
306	A	308	TYR	0	0.076	0.025	11.659	-0.034	-0.034	0.000	0.000	0.000	0.000
307	A	309	PRO	0	-0.051	-0.010	6.638	0.082	0.082	0.000	0.000	0.000	0.000
308	A	310	PHE	0	-0.020	-0.008	2.753	-0.443	0.140	0.128	-0.178	-0.532	-0.001
309	A	311	THR	0	-0.012	-0.003	6.910	0.147	0.147	0.000	0.000	0.000	0.000
310	A	312	ILE	0	-0.020	-0.021	10.247	0.015	0.015	0.000	0.000	0.000	0.000
311	A	313	MLY	1	0.773	0.891	12.693	-0.103	-0.103	0.000	0.000	0.000	0.000
312	A	314	ALA	0	0.032	0.018	13.442	-0.005	-0.005	0.000	0.000	0.000	0.000
313	A	315	PRO	0	-0.029	-0.025	13.769	-0.013	-0.013	0.000	0.000	0.000	0.000
314	A	316	GLU	-1	-0.863	-0.887	16.031	0.017	0.017	0.000	0.000	0.000	0.000
315	A	317	ILE	0	-0.017	-0.021	17.805	-0.011	-0.011	0.000	0.000	0.000	0.000
316	A	318	THR	0	-0.004	0.000	21.091	0.001	0.001	0.000	0.000	0.000	0.000
317	A	319	LEU	0	-0.007	-0.004	24.298	0.000	0.000	0.000	0.000	0.000	0.000
318	A	320	SER	0	0.027	-0.021	27.048	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	321	ASN	0	0.034	0.023	30.237	0.000	0.000	0.000	0.000	0.000	0.000
320	A	322	ASN	0	-0.054	-0.032	33.003	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	323	MLY	1	0.919	0.976	33.343	-0.009	-0.009	0.000	0.000	0.000	0.000
322	A	324	MLY	1	0.816	0.921	35.631	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	325	SER	0	0.047	0.013	33.921	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	326	ILE	0	0.097	0.057	27.140	0.002	0.002	0.000	0.000	0.000	0.000
325	A	327	VAL	0	0.014	0.010	31.000	0.000	0.000	0.000	0.000	0.000	0.000
326	A	328	SER	0	-0.033	-0.001	33.498	0.002	0.002	0.000	0.000	0.000	0.000
327	A	329	ILE	0	0.050	0.027	28.702	0.001	0.001	0.000	0.000	0.000	0.000
328	A	330	MET	0	0.023	0.001	28.700	0.001	0.001	0.000	0.000	0.000	0.000
329	A	331	ALA	0	-0.015	-0.001	31.038	0.001	0.001	0.000	0.000	0.000	0.000
330	A	332	GLN	0	-0.032	-0.018	33.182	0.001	0.001	0.000	0.000	0.000	0.000
331	A	333	LEU	0	0.042	0.018	26.769	0.002	0.002	0.000	0.000	0.000	0.000
332	A	334	ALA	0	0.001	0.008	30.650	0.001	0.001	0.000	0.000	0.000	0.000
333	A	335	MLY	1	0.785	0.885	32.495	-0.006	-0.006	0.000	0.000	0.000	0.000
334	A	336	VAL	0	-0.017	0.004	29.654	0.002	0.002	0.000	0.000	0.000	0.000
335	A	337	LEU	0	0.008	0.006	26.426	0.002	0.002	0.000	0.000	0.000	0.000
336	A	338	MLY	1	0.862	0.954	30.498	-0.008	-0.008	0.000	0.000	0.000	0.000
337	A	339	GLY	0	-0.074	-0.051	33.581	0.001	0.001	0.000	0.000	0.000	0.000

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