FMO DATABASE

FMODB ID: 3GGGL

Calculation Name: 6LTQ-D-Xray547

Preferred Name:

Target Type:

Ligand Name: cysteinesulfonic acid | pentaethylene glycol | glycerol

Ligand 3-letter code: OCS | 1PE | GOL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6LTQ

Chain ID: D

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2025-10-06

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	215
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2597978.471066
FMO2-HF: Nuclear repulsion	2515158.078422
FMO2-HF: Total energy	-82820.392644
FMO2-MP2: Total energy	-83066.105864

3D Structure Molmil

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(D:7:SER)

Summations of interaction energy for fragment #1(D:7: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.
62.623	67.663	1.479	-2.602	-3.915	0.008

Interaction energy analysis for fragmet #1(D:7:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.857 / q_NPA : 0.911

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	D	9	LEU	0	0.039	0.026	2.423	2.200	6.553	1.475	-2.471	-3.356	0.007
4	D	10	SER	0	0.021	0.033	3.678	4.011	4.443	0.006	-0.109	-0.328	0.001
5	D	11	ASP	-1	-0.897	-0.941	4.419	-32.749	-32.611	-0.001	-0.013	-0.123	0.000
7	D	13	LYS	1	0.825	0.913	4.213	35.323	35.440	-0.001	-0.009	-0.108	0.000
6	D	12	SER	0	-0.069	-0.059	5.981	3.357	3.357	0.000	0.000	0.000	0.000
8	D	14	LYS	1	0.891	0.961	6.346	18.808	18.808	0.000	0.000	0.000	0.000
9	D	15	LEU	0	0.005	0.013	8.770	-1.221	-1.221	0.000	0.000	0.000	0.000
10	D	16	SER	0	-0.017	-0.031	10.405	2.007	2.007	0.000	0.000	0.000	0.000
11	D	17	VAL	0	-0.027	-0.021	12.376	-0.305	-0.305	0.000	0.000	0.000	0.000
12	D	18	LEU	0	0.043	0.028	15.598	0.533	0.533	0.000	0.000	0.000	0.000
13	D	19	LEU	0	-0.025	-0.009	18.609	0.243	0.243	0.000	0.000	0.000	0.000
14	D	20	THR	0	0.057	0.029	21.790	0.069	0.069	0.000	0.000	0.000	0.000
15	D	21	GLY	0	-0.031	-0.020	24.728	0.116	0.116	0.000	0.000	0.000	0.000
16	D	22	PHE	0	0.005	0.002	28.461	-0.157	-0.157	0.000	0.000	0.000	0.000
17	D	23	GLU	-1	-0.862	-0.941	31.609	-8.763	-8.763	0.000	0.000	0.000	0.000
18	D	24	PRO	0	-0.077	-0.034	34.836	-0.026	-0.026	0.000	0.000	0.000	0.000
19	D	25	PHE	0	0.079	0.046	36.275	-0.072	-0.072	0.000	0.000	0.000	0.000
20	D	26	GLY	0	0.038	0.019	39.969	0.073	0.073	0.000	0.000	0.000	0.000
21	D	27	GLY	0	0.023	0.023	42.978	0.136	0.136	0.000	0.000	0.000	0.000
22	D	28	GLU	-1	-0.857	-0.896	41.056	-7.080	-7.080	0.000	0.000	0.000	0.000
23	D	29	LYS	1	0.984	0.990	42.277	6.689	6.689	0.000	0.000	0.000	0.000
24	D	30	VAL	0	-0.062	-0.045	38.023	-0.096	-0.096	0.000	0.000	0.000	0.000
25	D	31	ASN	0	0.091	0.051	34.089	-0.078	-0.078	0.000	0.000	0.000	0.000
26	D	32	PRO	0	0.006	0.010	34.127	-0.120	-0.120	0.000	0.000	0.000	0.000
27	D	33	SER	0	-0.009	-0.007	29.799	-0.237	-0.237	0.000	0.000	0.000	0.000
28	D	34	MET	0	0.051	0.030	30.226	-0.161	-0.161	0.000	0.000	0.000	0.000
29	D	35	ARG	1	0.765	0.857	31.960	7.873	7.873	0.000	0.000	0.000	0.000
30	D	36	ILE	0	-0.002	-0.005	27.927	-0.026	-0.026	0.000	0.000	0.000	0.000
31	D	37	VAL	0	0.043	0.029	26.222	-0.152	-0.152	0.000	0.000	0.000	0.000
32	D	38	LYS	1	0.955	0.988	27.847	8.549	8.549	0.000	0.000	0.000	0.000
33	D	39	ARG	1	0.858	0.945	30.462	8.691	8.691	0.000	0.000	0.000	0.000
34	D	40	LEU	0	-0.019	-0.029	24.986	0.000	0.000	0.000	0.000	0.000	0.000
35	D	41	SER	0	0.022	0.005	24.967	-0.377	-0.377	0.000	0.000	0.000	0.000
36	D	42	LYS	1	0.907	0.971	25.695	9.252	9.252	0.000	0.000	0.000	0.000
37	D	43	ALA	0	0.055	0.030	21.180	0.081	0.081	0.000	0.000	0.000	0.000
38	D	44	VAL	0	-0.019	-0.003	21.562	-0.506	-0.506	0.000	0.000	0.000	0.000
39	D	45	PHE	0	-0.001	-0.008	18.971	0.193	0.193	0.000	0.000	0.000	0.000
40	D	46	PRO	0	0.007	-0.005	18.246	-0.668	-0.668	0.000	0.000	0.000	0.000
41	D	47	HIS	0	-0.015	-0.017	14.253	-1.236	-1.236	0.000	0.000	0.000	0.000
42	D	48	ILE	0	0.004	0.010	13.044	-1.180	-1.180	0.000	0.000	0.000	0.000
43	D	49	SER	0	-0.001	-0.007	13.161	0.769	0.769	0.000	0.000	0.000	0.000
44	D	50	LEU	0	-0.044	-0.021	15.122	-0.466	-0.466	0.000	0.000	0.000	0.000
45	D	51	HIS	0	0.068	0.060	14.996	1.249	1.249	0.000	0.000	0.000	0.000
46	D	52	THR	0	-0.062	-0.041	19.470	0.324	0.324	0.000	0.000	0.000	0.000
47	D	53	LEU	0	0.057	0.034	23.027	0.017	0.017	0.000	0.000	0.000	0.000
48	D	54	ILE	0	-0.060	-0.030	25.319	0.138	0.138	0.000	0.000	0.000	0.000
49	D	55	LEU	0	0.035	0.021	25.544	-0.122	-0.122	0.000	0.000	0.000	0.000
50	D	56	PRO	0	0.073	0.038	29.500	0.245	0.245	0.000	0.000	0.000	0.000
51	D	57	VAL	0	-0.038	-0.029	32.508	-0.215	-0.215	0.000	0.000	0.000	0.000
52	D	58	SER	0	-0.016	-0.032	33.731	0.216	0.216	0.000	0.000	0.000	0.000
53	D	59	TYR	0	0.035	-0.008	33.112	-0.311	-0.311	0.000	0.000	0.000	0.000
54	D	60	GLN	0	-0.091	-0.040	32.313	-0.008	-0.008	0.000	0.000	0.000	0.000
55	D	61	LYS	1	0.924	0.933	31.373	8.209	8.209	0.000	0.000	0.000	0.000
56	D	62	SER	0	-0.068	-0.021	29.689	-0.464	-0.464	0.000	0.000	0.000	0.000
57	D	63	THR	0	0.028	0.001	26.628	-0.488	-0.488	0.000	0.000	0.000	0.000
58	D	64	GLU	-1	-0.837	-0.895	25.983	-10.378	-10.378	0.000	0.000	0.000	0.000
59	D	65	VAL	0	0.038	0.013	26.369	-0.436	-0.436	0.000	0.000	0.000	0.000
60	D	66	LEU	0	-0.047	-0.019	21.776	-0.483	-0.483	0.000	0.000	0.000	0.000
61	D	67	GLU	-1	-0.765	-0.825	20.792	-15.904	-15.904	0.000	0.000	0.000	0.000
62	D	68	GLU	-1	-0.928	-0.962	21.726	-12.061	-12.061	0.000	0.000	0.000	0.000
63	D	69	TYR	0	-0.005	-0.013	18.931	-0.356	-0.356	0.000	0.000	0.000	0.000
64	D	70	TYR	0	-0.025	-0.052	17.426	-0.947	-0.947	0.000	0.000	0.000	0.000
65	D	71	LYS	1	0.931	0.975	17.067	13.827	13.827	0.000	0.000	0.000	0.000
66	D	72	THR	0	-0.045	-0.034	18.736	-0.284	-0.284	0.000	0.000	0.000	0.000
67	D	73	ASN	0	-0.052	-0.017	16.843	-0.474	-0.474	0.000	0.000	0.000	0.000
68	D	74	ASN	0	-0.018	-0.008	8.932	0.131	0.131	0.000	0.000	0.000	0.000
69	D	75	ILE	0	-0.015	-0.009	12.920	0.668	0.668	0.000	0.000	0.000	0.000
70	D	76	ASP	-1	-0.802	-0.862	8.393	-30.589	-30.589	0.000	0.000	0.000	0.000
71	D	77	ILE	0	-0.012	-0.016	11.265	0.397	0.397	0.000	0.000	0.000	0.000
72	D	78	ALA	0	0.040	0.026	14.602	0.496	0.496	0.000	0.000	0.000	0.000
73	D	79	LEU	0	-0.039	-0.013	18.264	0.375	0.375	0.000	0.000	0.000	0.000
74	D	80	HIS	1	0.870	0.917	20.996	13.543	13.543	0.000	0.000	0.000	0.000
75	D	81	LEU	0	-0.006	-0.003	24.426	0.242	0.242	0.000	0.000	0.000	0.000
76	D	82	GLY	0	0.093	0.028	27.758	0.038	0.038	0.000	0.000	0.000	0.000
77	D	83	GLN	0	-0.006	0.000	31.232	0.073	0.073	0.000	0.000	0.000	0.000
78	D	84	ALA	0	0.027	0.014	34.897	0.008	0.008	0.000	0.000	0.000	0.000
79	D	85	GLY	0	0.026	0.013	36.685	0.074	0.074	0.000	0.000	0.000	0.000
80	D	86	GLY	0	0.047	0.022	40.134	0.060	0.060	0.000	0.000	0.000	0.000
81	D	87	SER	0	-0.052	-0.032	36.825	0.006	0.006	0.000	0.000	0.000	0.000
82	D	88	ALA	0	0.017	-0.009	38.869	-0.024	-0.024	0.000	0.000	0.000	0.000
83	D	89	GLY	0	-0.025	-0.023	36.105	0.065	0.065	0.000	0.000	0.000	0.000
84	D	90	ILE	0	-0.033	-0.021	29.323	-0.048	-0.048	0.000	0.000	0.000	0.000
85	D	91	ARG	1	0.860	0.940	31.933	8.781	8.781	0.000	0.000	0.000	0.000
86	D	92	LEU	0	-0.008	-0.007	26.026	-0.203	-0.203	0.000	0.000	0.000	0.000
87	D	93	GLU	-1	-0.649	-0.780	27.999	-9.447	-9.447	0.000	0.000	0.000	0.000
88	D	94	ARG	1	0.901	0.948	25.308	10.979	10.979	0.000	0.000	0.000	0.000
89	D	95	VAL	0	-0.014	-0.006	25.972	-0.443	-0.443	0.000	0.000	0.000	0.000
90	D	96	ALA	0	-0.007	0.013	26.372	0.160	0.160	0.000	0.000	0.000	0.000
91	D	97	ILE	0	0.018	-0.010	28.241	-0.235	-0.235	0.000	0.000	0.000	0.000
92	D	98	ASN	0	0.027	0.018	29.807	-0.017	-0.017	0.000	0.000	0.000	0.000
93	D	99	LEU	0	-0.005	-0.003	30.910	0.171	0.171	0.000	0.000	0.000	0.000
94	D	100	LEU	0	-0.075	-0.030	32.454	-0.126	-0.126	0.000	0.000	0.000	0.000
95	D	101	ASP	-1	-0.845	-0.937	35.856	-7.482	-7.482	0.000	0.000	0.000	0.000
96	D	102	SER	0	-0.081	-0.060	39.199	-0.019	-0.019	0.000	0.000	0.000	0.000
97	D	103	LYS	1	0.848	0.915	41.265	7.347	7.347	0.000	0.000	0.000	0.000
98	D	104	HIS	0	-0.033	-0.002	42.340	0.152	0.152	0.000	0.000	0.000	0.000
99	D	105	PRO	0	0.055	0.039	41.808	-0.183	-0.183	0.000	0.000	0.000	0.000
100	D	106	ASP	-1	-0.770	-0.864	37.522	-8.288	-8.288	0.000	0.000	0.000	0.000
101	D	107	ASN	0	-0.034	-0.059	38.132	0.328	0.328	0.000	0.000	0.000	0.000
102	D	108	ASP	-1	-0.845	-0.872	37.652	-8.313	-8.313	0.000	0.000	0.000	0.000
103	D	109	GLY	0	-0.026	-0.002	40.917	0.165	0.165	0.000	0.000	0.000	0.000
104	D	110	GLN	0	-0.074	-0.049	39.956	0.182	0.182	0.000	0.000	0.000	0.000
105	D	111	VAL	0	0.023	0.004	41.045	-0.128	-0.128	0.000	0.000	0.000	0.000
106	D	112	LYS	1	0.899	0.961	36.829	8.229	8.229	0.000	0.000	0.000	0.000
107	D	113	GLU	-1	-0.775	-0.883	40.438	-7.270	-7.270	0.000	0.000	0.000	0.000
108	D	114	ASP	-1	-0.900	-0.952	39.318	-7.730	-7.730	0.000	0.000	0.000	0.000
109	D	115	VAL	0	-0.065	-0.023	36.114	-0.031	-0.031	0.000	0.000	0.000	0.000
110	D	116	SER	0	0.024	0.011	32.822	-0.114	-0.114	0.000	0.000	0.000	0.000
111	D	117	ILE	0	-0.077	-0.023	28.424	-0.021	-0.021	0.000	0.000	0.000	0.000
112	D	118	ILE	0	-0.038	-0.033	25.851	-0.264	-0.264	0.000	0.000	0.000	0.000
113	D	119	ASP	-1	-0.839	-0.906	29.242	-9.429	-9.429	0.000	0.000	0.000	0.000
114	D	120	ASN	0	-0.071	-0.046	30.124	-0.087	-0.087	0.000	0.000	0.000	0.000
115	D	121	GLY	0	0.000	0.018	26.952	-0.411	-0.411	0.000	0.000	0.000	0.000
116	D	122	PRO	0	-0.019	-0.016	24.816	0.389	0.389	0.000	0.000	0.000	0.000
117	D	123	ASP	-1	-0.825	-0.897	28.052	-9.790	-9.790	0.000	0.000	0.000	0.000
118	D	124	ALA	0	-0.055	-0.032	28.774	0.198	0.198	0.000	0.000	0.000	0.000
119	D	125	TYR	0	-0.018	-0.001	21.965	-0.595	-0.595	0.000	0.000	0.000	0.000
120	D	126	MET	0	-0.040	-0.028	24.233	0.547	0.547	0.000	0.000	0.000	0.000
121	D	127	THR	0	-0.026	-0.024	20.641	-0.754	-0.754	0.000	0.000	0.000	0.000
122	D	128	ARG	1	0.917	0.942	13.201	20.087	20.087	0.000	0.000	0.000	0.000
123	D	129	VAL	0	0.021	0.022	17.680	-0.336	-0.336	0.000	0.000	0.000	0.000
124	D	130	LYS	1	0.956	0.993	18.031	16.034	16.034	0.000	0.000	0.000	0.000
125	D	131	ILE	0	0.004	-0.021	21.395	0.462	0.462	0.000	0.000	0.000	0.000
126	D	132	LYS	1	0.937	0.958	24.277	10.618	10.618	0.000	0.000	0.000	0.000
127	D	133	ALA	0	0.048	0.028	22.915	0.420	0.420	0.000	0.000	0.000	0.000
128	D	134	VAL	0	0.012	0.022	22.290	0.235	0.235	0.000	0.000	0.000	0.000
129	D	135	ALA	0	0.002	-0.008	24.891	0.367	0.367	0.000	0.000	0.000	0.000
130	D	136	GLU	-1	-0.819	-0.900	28.147	-9.098	-9.098	0.000	0.000	0.000	0.000
131	D	137	LEU	0	0.000	0.017	23.695	0.347	0.347	0.000	0.000	0.000	0.000
132	D	138	LEU	0	-0.010	-0.010	27.248	0.329	0.329	0.000	0.000	0.000	0.000
133	D	139	LYS	1	0.917	0.968	29.549	9.262	9.262	0.000	0.000	0.000	0.000
134	D	140	LYS	1	0.852	0.906	30.569	9.504	9.504	0.000	0.000	0.000	0.000
135	D	141	LYS	1	0.887	0.957	27.352	10.494	10.494	0.000	0.000	0.000	0.000
136	D	142	LYS	1	0.909	0.948	31.809	8.163	8.163	0.000	0.000	0.000	0.000
137	D	143	ILE	0	-0.009	0.003	30.536	0.184	0.184	0.000	0.000	0.000	0.000
138	D	144	PRO	0	0.021	0.008	33.813	-0.147	-0.147	0.000	0.000	0.000	0.000
139	D	145	ALA	0	0.031	0.030	30.677	-0.099	-0.099	0.000	0.000	0.000	0.000
140	D	146	PHE	0	-0.052	-0.033	32.273	0.123	0.123	0.000	0.000	0.000	0.000
141	D	147	VAL	0	-0.015	0.001	28.657	-0.207	-0.207	0.000	0.000	0.000	0.000
142	D	148	SER	0	-0.066	-0.055	30.661	0.456	0.456	0.000	0.000	0.000	0.000
143	D	149	TYR	0	0.040	-0.005	30.279	-0.558	-0.558	0.000	0.000	0.000	0.000
144	D	150	THR	0	0.061	0.040	32.448	-0.023	-0.023	0.000	0.000	0.000	0.000
145	D	151	ALA	0	0.000	0.014	30.171	0.159	0.159	0.000	0.000	0.000	0.000
146	D	152	GLY	0	0.003	0.003	32.302	0.049	0.049	0.000	0.000	0.000	0.000
147	D	153	GLN	0	-0.002	-0.001	33.914	-0.355	-0.355	0.000	0.000	0.000	0.000
148	D	154	TYR	0	0.028	0.001	34.826	-0.009	-0.009	0.000	0.000	0.000	0.000
149	D	155	ILE	0	0.031	0.013	31.165	-0.300	-0.300	0.000	0.000	0.000	0.000
150	D	156	CYS	0	-0.080	-0.040	30.224	-0.359	-0.359	0.000	0.000	0.000	0.000
151	D	157	ASN	0	0.006	0.006	28.841	-0.626	-0.626	0.000	0.000	0.000	0.000
152	D	158	GLU	-1	-0.785	-0.893	28.488	-10.248	-10.248	0.000	0.000	0.000	0.000
153	D	159	VAL	0	0.030	0.016	24.982	-0.502	-0.502	0.000	0.000	0.000	0.000
154	D	160	TYR	0	-0.102	-0.065	22.570	-0.972	-0.972	0.000	0.000	0.000	0.000
155	D	161	TYR	0	0.032	-0.022	23.675	-0.778	-0.778	0.000	0.000	0.000	0.000
156	D	162	TYR	0	0.007	-0.015	22.258	-0.403	-0.403	0.000	0.000	0.000	0.000
157	D	163	SER	0	-0.031	-0.024	20.144	-0.820	-0.820	0.000	0.000	0.000	0.000
158	D	164	LEU	0	-0.062	-0.024	19.230	-1.029	-1.029	0.000	0.000	0.000	0.000
159	D	165	HIS	0	0.120	0.076	19.854	-0.654	-0.654	0.000	0.000	0.000	0.000
160	D	166	ARG	1	0.801	0.865	15.855	16.544	16.544	0.000	0.000	0.000	0.000
161	D	167	SER	0	-0.105	-0.037	14.995	-0.899	-0.899	0.000	0.000	0.000	0.000
162	D	168	ASN	0	-0.027	-0.026	15.302	-1.785	-1.785	0.000	0.000	0.000	0.000
163	D	169	VAL	0	-0.008	-0.004	16.749	-0.726	-0.726	0.000	0.000	0.000	0.000
164	D	170	THR	0	-0.028	-0.029	15.249	-0.624	-0.624	0.000	0.000	0.000	0.000
165	D	171	GLY	0	0.012	0.016	11.808	-1.972	-1.972	0.000	0.000	0.000	0.000
166	D	172	THR	0	-0.084	-0.012	11.467	-2.730	-2.730	0.000	0.000	0.000	0.000
167	D	173	PRO	0	0.052	0.029	13.305	1.162	1.162	0.000	0.000	0.000	0.000
168	D	174	LYS	1	0.896	0.939	7.299	30.886	30.886	0.000	0.000	0.000	0.000
169	D	175	HIS	0	-0.059	-0.025	12.099	1.303	1.303	0.000	0.000	0.000	0.000
170	D	176	ALA	0	0.067	0.028	15.395	0.051	0.051	0.000	0.000	0.000	0.000
171	D	177	LEU	0	-0.036	0.003	18.888	0.306	0.306	0.000	0.000	0.000	0.000
172	D	178	PHE	0	0.055	0.030	21.920	-0.036	-0.036	0.000	0.000	0.000	0.000
173	D	179	VAL	0	-0.055	-0.025	25.195	0.178	0.178	0.000	0.000	0.000	0.000
174	D	180	HIS	0	-0.010	-0.018	27.839	0.132	0.132	0.000	0.000	0.000	0.000
175	D	181	LEU	0	-0.055	-0.026	30.052	-0.029	-0.029	0.000	0.000	0.000	0.000
176	D	182	PRO	0	0.004	0.009	33.511	0.148	0.148	0.000	0.000	0.000	0.000
177	D	183	PHE	0	0.076	0.052	36.775	-0.149	-0.149	0.000	0.000	0.000	0.000
178	D	184	LEU	0	0.001	-0.007	36.268	-0.046	-0.046	0.000	0.000	0.000	0.000
179	D	185	PRO	0	0.015	-0.008	39.970	0.112	0.112	0.000	0.000	0.000	0.000
180	D	186	GLU	-1	-0.820	-0.890	41.114	-7.337	-7.337	0.000	0.000	0.000	0.000
181	D	187	GLN	0	-0.010	-0.021	39.578	-0.045	-0.045	0.000	0.000	0.000	0.000
182	D	188	VAL	0	0.009	0.017	43.687	0.082	0.082	0.000	0.000	0.000	0.000
183	D	189	ALA	0	-0.008	-0.006	46.172	0.129	0.129	0.000	0.000	0.000	0.000
184	D	190	THR	0	-0.087	-0.044	47.109	0.095	0.095	0.000	0.000	0.000	0.000
185	D	191	LYS	1	0.804	0.902	45.072	6.836	6.836	0.000	0.000	0.000	0.000
186	D	192	GLU	-1	-0.824	-0.909	50.139	-6.031	-6.031	0.000	0.000	0.000	0.000
187	D	193	GLY	0	0.042	0.012	53.069	-0.041	-0.041	0.000	0.000	0.000	0.000
188	D	194	LYS	1	0.930	0.947	53.199	5.460	5.460	0.000	0.000	0.000	0.000
189	D	195	LEU	0	-0.010	-0.003	48.394	-0.098	-0.098	0.000	0.000	0.000	0.000
190	D	196	GLU	-1	-0.909	-0.945	48.909	-5.818	-5.818	0.000	0.000	0.000	0.000
191	D	197	LYS	1	0.907	0.948	49.871	5.668	5.668	0.000	0.000	0.000	0.000
192	D	198	LEU	0	-0.009	0.008	44.690	-0.104	-0.104	0.000	0.000	0.000	0.000
193	D	199	PRO	0	-0.011	-0.003	41.752	-0.022	-0.022	0.000	0.000	0.000	0.000
194	D	200	SER	0	-0.021	-0.004	40.557	-0.078	-0.078	0.000	0.000	0.000	0.000
195	D	201	MET	0	-0.039	-0.009	35.441	-0.087	-0.087	0.000	0.000	0.000	0.000
196	D	202	THR	0	0.025	0.002	38.227	-0.139	-0.139	0.000	0.000	0.000	0.000
197	D	203	LEU	0	0.074	0.038	33.663	-0.207	-0.207	0.000	0.000	0.000	0.000
198	D	204	GLU	-1	-0.870	-0.924	33.989	-8.195	-8.195	0.000	0.000	0.000	0.000
199	D	205	LEU	0	0.000	0.008	33.470	-0.296	-0.296	0.000	0.000	0.000	0.000
200	D	206	GLN	0	0.043	-0.011	32.287	-0.491	-0.491	0.000	0.000	0.000	0.000
201	D	207	THR	0	-0.022	-0.032	29.487	-0.376	-0.376	0.000	0.000	0.000	0.000
202	D	208	LYS	1	0.900	0.961	28.676	8.588	8.588	0.000	0.000	0.000	0.000
203	D	209	ALA	0	0.038	0.014	28.322	-0.295	-0.295	0.000	0.000	0.000	0.000
204	D	210	VAL	0	0.035	0.015	24.717	-0.380	-0.380	0.000	0.000	0.000	0.000
205	D	211	ARG	1	0.948	0.984	24.059	9.637	9.637	0.000	0.000	0.000	0.000
206	D	212	LEU	0	-0.010	0.000	23.613	-0.380	-0.380	0.000	0.000	0.000	0.000
207	D	213	ILE	0	0.006	0.006	21.070	-0.393	-0.393	0.000	0.000	0.000	0.000
208	D	214	LEU	0	0.032	0.020	19.182	-0.639	-0.639	0.000	0.000	0.000	0.000
209	D	215	GLU	-1	-0.935	-0.978	18.887	-11.985	-11.985	0.000	0.000	0.000	0.000
210	D	216	ASN	0	-0.077	-0.072	19.528	-0.412	-0.412	0.000	0.000	0.000	0.000
211	D	217	LEU	0	-0.015	0.007	15.376	-0.205	-0.205	0.000	0.000	0.000	0.000
212	D	218	LYS	1	0.946	0.968	13.531	15.506	15.506	0.000	0.000	0.000	0.000
213	D	219	GLU	-1	-0.895	-0.935	15.446	-14.684	-14.684	0.000	0.000	0.000	0.000
214	D	220	PHE	0	-0.108	-0.072	17.560	0.759	0.759	0.000	0.000	0.000	0.000
215	D	221	ILE	-1	-0.827	-0.888	12.055	-19.349	-19.349	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:7:SER)