FMO DATABASE

FMODB ID: QKL2Y

Calculation Name: 1C8U-A-Xray547

Preferred Name:

Target Type:

Ligand Name: lauryl dimethylamine-n-oxide

Ligand 3-letter code: LDA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1C8U

Chain ID: A

ChEMBL ID:

UniProt ID: P0AGG2

Base Structure: X-ray

Registration Date: 2025-09-02

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	285
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4019083.852192
FMO2-HF: Nuclear repulsion	3908813.598876
FMO2-HF: Total energy	-110270.253316
FMO2-MP2: Total energy	-110597.185393

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(A:2:SER)

Summations of interaction energy for fragment #1(A:2: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.
-154.495	-140.544	6.925	-10.517	-10.362	-0.107

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.829 / q_NPA : 0.923

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	4	ALA	0	0.044	0.024	3.547	7.816	9.499	-0.007	-0.735	-0.941	-0.001
4	A	5	LEU	0	0.007	0.021	3.210	8.649	9.353	0.037	-0.190	-0.551	-0.001
5	A	6	LYS	1	0.934	0.975	2.878	46.319	47.662	0.206	-0.556	-0.993	0.005
154	A	155	ASP	-1	-0.850	-0.917	2.266	-106.376	-102.448	2.106	-3.376	-2.659	-0.048
156	A	157	PRO	0	0.031	0.012	3.850	-14.847	-14.604	-0.001	-0.107	-0.135	-0.001
184	A	185	ASN	0	-0.075	-0.038	2.615	-7.778	-5.815	1.694	-1.704	-1.954	-0.020
185	A	186	GLY	0	-0.045	-0.054	2.377	-37.484	-33.449	2.889	-3.806	-3.119	-0.041
186	A	187	SER	0	-0.030	-0.011	3.942	4.807	4.859	0.001	-0.043	-0.010	0.000
6	A	7	ASN	0	0.023	0.028	6.319	5.243	5.243	0.000	0.000	0.000	0.000
7	A	8	LEU	0	0.028	0.025	7.910	3.336	3.336	0.000	0.000	0.000	0.000
8	A	9	LEU	0	-0.010	-0.023	7.398	3.183	3.183	0.000	0.000	0.000	0.000
9	A	10	THR	0	-0.031	-0.024	10.247	2.838	2.838	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.035	-0.013	12.077	1.687	1.687	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.037	-0.023	12.981	1.611	1.611	0.000	0.000	0.000	0.000
12	A	13	ASN	0	-0.067	-0.014	14.799	1.607	1.607	0.000	0.000	0.000	0.000
13	A	14	LEU	0	-0.031	-0.007	16.544	0.123	0.123	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.814	-0.891	19.927	-12.808	-12.808	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.830	0.899	22.281	11.213	11.213	0.000	0.000	0.000	0.000
16	A	17	ILE	0	-0.088	-0.043	25.325	0.124	0.124	0.000	0.000	0.000	0.000
17	A	18	GLU	-1	-0.857	-0.931	28.469	-8.991	-8.991	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.861	-0.928	29.500	-10.638	-10.638	0.000	0.000	0.000	0.000
19	A	20	GLY	0	-0.007	0.004	29.430	0.209	0.209	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.027	-0.004	29.258	-0.096	-0.096	0.000	0.000	0.000	0.000
21	A	22	PHE	0	0.040	0.012	23.829	-0.187	-0.187	0.000	0.000	0.000	0.000
22	A	23	ARG	1	0.812	0.895	23.172	12.674	12.674	0.000	0.000	0.000	0.000
23	A	24	GLY	0	0.034	0.026	20.143	-0.534	-0.534	0.000	0.000	0.000	0.000
24	A	25	GLN	0	0.011	-0.008	17.426	0.768	0.768	0.000	0.000	0.000	0.000
25	A	26	SER	0	-0.004	-0.014	17.569	-0.403	-0.403	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.806	-0.900	11.944	-24.863	-24.863	0.000	0.000	0.000	0.000
27	A	28	ASP	-1	-0.920	-0.956	13.227	-20.345	-20.345	0.000	0.000	0.000	0.000
28	A	29	LEU	0	-0.090	-0.041	8.560	-0.271	-0.271	0.000	0.000	0.000	0.000
29	A	30	GLY	0	-0.004	0.002	12.625	0.152	0.152	0.000	0.000	0.000	0.000
30	A	31	LEU	0	0.018	0.004	15.478	0.594	0.594	0.000	0.000	0.000	0.000
31	A	32	ARG	1	0.834	0.896	18.812	12.311	12.311	0.000	0.000	0.000	0.000
32	A	33	GLN	0	-0.037	-0.008	21.472	0.242	0.242	0.000	0.000	0.000	0.000
33	A	34	VAL	0	0.001	0.001	18.880	-0.603	-0.603	0.000	0.000	0.000	0.000
34	A	35	PHE	0	0.034	0.030	14.329	0.790	0.790	0.000	0.000	0.000	0.000
35	A	36	GLY	0	0.083	0.033	18.374	0.021	0.021	0.000	0.000	0.000	0.000
36	A	37	GLY	0	0.037	0.013	16.682	0.326	0.326	0.000	0.000	0.000	0.000
37	A	38	GLN	0	-0.003	-0.008	15.442	-0.783	-0.783	0.000	0.000	0.000	0.000
38	A	39	VAL	0	-0.017	-0.007	16.864	0.260	0.260	0.000	0.000	0.000	0.000
39	A	40	VAL	0	-0.002	0.011	19.555	0.465	0.465	0.000	0.000	0.000	0.000
40	A	41	GLY	0	0.046	0.020	16.859	0.324	0.324	0.000	0.000	0.000	0.000
41	A	42	GLN	0	-0.031	-0.009	17.184	0.961	0.961	0.000	0.000	0.000	0.000
42	A	43	ALA	0	0.011	0.007	19.587	0.548	0.548	0.000	0.000	0.000	0.000
43	A	44	LEU	0	-0.003	-0.008	19.826	0.522	0.522	0.000	0.000	0.000	0.000
44	A	45	TYR	0	0.009	0.008	17.760	0.099	0.099	0.000	0.000	0.000	0.000
45	A	46	ALA	0	0.016	-0.003	20.601	0.456	0.456	0.000	0.000	0.000	0.000
46	A	47	ALA	0	0.007	0.003	23.949	0.490	0.490	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.848	0.914	19.503	15.200	15.200	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.870	-0.910	22.493	-13.293	-13.293	0.000	0.000	0.000	0.000
49	A	50	THR	0	-0.054	-0.024	25.123	0.530	0.530	0.000	0.000	0.000	0.000
50	A	51	VAL	0	-0.014	0.001	27.342	0.573	0.573	0.000	0.000	0.000	0.000
51	A	52	PRO	0	-0.003	-0.005	28.383	-0.181	-0.181	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.874	-0.935	24.853	-12.065	-12.065	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.947	-0.967	26.476	-10.022	-10.022	0.000	0.000	0.000	0.000
54	A	55	ARG	1	0.765	0.870	28.194	9.109	9.109	0.000	0.000	0.000	0.000
55	A	56	LEU	0	0.048	0.028	22.708	-0.410	-0.410	0.000	0.000	0.000	0.000
56	A	57	VAL	0	-0.047	-0.010	22.891	0.452	0.452	0.000	0.000	0.000	0.000
57	A	58	HIS	0	0.100	0.053	25.284	-0.157	-0.157	0.000	0.000	0.000	0.000
58	A	59	SER	0	-0.065	-0.033	27.506	0.117	0.117	0.000	0.000	0.000	0.000
59	A	60	PHE	0	0.009	-0.006	22.540	0.016	0.016	0.000	0.000	0.000	0.000
60	A	61	HIS	0	0.029	0.027	28.017	0.045	0.045	0.000	0.000	0.000	0.000
61	A	62	SER	0	-0.062	-0.048	26.107	-0.232	-0.232	0.000	0.000	0.000	0.000
62	A	63	TYR	0	0.038	0.021	28.441	0.126	0.126	0.000	0.000	0.000	0.000
63	A	64	PHE	0	-0.013	-0.001	22.696	-0.156	-0.156	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.049	-0.029	28.638	0.425	0.425	0.000	0.000	0.000	0.000
65	A	66	ARG	1	0.847	0.910	29.529	9.730	9.730	0.000	0.000	0.000	0.000
66	A	67	PRO	0	0.021	0.030	26.520	-0.301	-0.301	0.000	0.000	0.000	0.000
67	A	68	GLY	0	0.046	0.027	24.111	0.285	0.285	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.829	-0.912	23.749	-13.046	-13.046	0.000	0.000	0.000	0.000
69	A	70	SER	0	0.059	0.006	18.720	0.084	0.084	0.000	0.000	0.000	0.000
70	A	71	LYS	1	0.895	0.946	20.304	12.843	12.843	0.000	0.000	0.000	0.000
71	A	72	LYS	1	0.832	0.920	22.616	11.655	11.655	0.000	0.000	0.000	0.000
72	A	73	PRO	0	0.059	0.046	21.931	-0.449	-0.449	0.000	0.000	0.000	0.000
73	A	74	ILE	0	-0.040	-0.016	21.333	0.640	0.640	0.000	0.000	0.000	0.000
74	A	75	ILE	0	-0.011	-0.001	24.171	-0.267	-0.267	0.000	0.000	0.000	0.000
75	A	76	TYR	0	0.009	-0.028	20.863	0.197	0.197	0.000	0.000	0.000	0.000
76	A	77	ASP	-1	-0.897	-0.945	26.553	-9.748	-9.748	0.000	0.000	0.000	0.000
77	A	78	VAL	0	-0.029	-0.013	27.342	-0.067	-0.067	0.000	0.000	0.000	0.000
78	A	79	GLU	-1	-0.874	-0.927	30.435	-8.450	-8.450	0.000	0.000	0.000	0.000
79	A	80	THR	0	-0.001	-0.017	33.022	-0.260	-0.260	0.000	0.000	0.000	0.000
80	A	81	LEU	0	-0.034	-0.008	34.406	0.259	0.259	0.000	0.000	0.000	0.000
81	A	82	ARG	1	0.951	0.961	36.007	8.237	8.237	0.000	0.000	0.000	0.000
82	A	83	ASP	-1	-0.765	-0.826	34.481	-9.463	-9.463	0.000	0.000	0.000	0.000
83	A	84	GLY	0	-0.019	-0.005	37.217	0.294	0.294	0.000	0.000	0.000	0.000
84	A	85	ASN	0	-0.001	-0.011	37.707	-0.238	-0.238	0.000	0.000	0.000	0.000
85	A	86	SER	0	0.045	0.031	36.406	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	87	PHE	0	0.004	0.004	33.384	-0.146	-0.146	0.000	0.000	0.000	0.000
87	A	88	SER	0	-0.028	-0.033	31.628	0.299	0.299	0.000	0.000	0.000	0.000
88	A	89	ALA	0	-0.035	-0.009	31.842	-0.294	-0.294	0.000	0.000	0.000	0.000
89	A	90	ARG	1	0.812	0.874	29.325	9.941	9.941	0.000	0.000	0.000	0.000
90	A	91	ARG	1	0.919	0.965	31.041	9.063	9.063	0.000	0.000	0.000	0.000
91	A	92	VAL	0	0.017	0.016	25.962	-0.016	-0.016	0.000	0.000	0.000	0.000
92	A	93	ALA	0	-0.022	-0.010	29.252	0.053	0.053	0.000	0.000	0.000	0.000
93	A	94	ALA	0	0.048	0.038	25.377	-0.249	-0.249	0.000	0.000	0.000	0.000
94	A	95	ILE	0	-0.015	-0.016	27.218	0.342	0.342	0.000	0.000	0.000	0.000
95	A	96	GLN	0	0.035	0.008	24.026	-0.018	-0.018	0.000	0.000	0.000	0.000
96	A	97	ASN	0	-0.021	-0.009	28.764	0.429	0.429	0.000	0.000	0.000	0.000
97	A	98	GLY	0	0.045	0.019	31.792	0.297	0.297	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.886	0.949	32.724	9.480	9.480	0.000	0.000	0.000	0.000
99	A	100	PRO	0	0.057	0.045	31.054	-0.305	-0.305	0.000	0.000	0.000	0.000
100	A	101	ILE	0	-0.032	-0.030	24.869	0.319	0.319	0.000	0.000	0.000	0.000
101	A	102	PHE	0	0.058	0.020	24.456	-0.036	-0.036	0.000	0.000	0.000	0.000
102	A	103	TYR	0	-0.023	-0.005	28.396	0.245	0.245	0.000	0.000	0.000	0.000
103	A	104	MET	0	0.014	0.022	22.994	-0.109	-0.109	0.000	0.000	0.000	0.000
104	A	105	THR	0	-0.046	-0.022	28.386	0.400	0.400	0.000	0.000	0.000	0.000
105	A	106	ALA	0	0.030	0.013	27.106	-0.163	-0.163	0.000	0.000	0.000	0.000
106	A	107	SER	0	-0.060	-0.038	29.047	0.412	0.412	0.000	0.000	0.000	0.000
107	A	108	PHE	0	0.026	0.002	24.636	-0.393	-0.393	0.000	0.000	0.000	0.000
108	A	109	GLN	0	-0.020	-0.013	29.267	0.304	0.304	0.000	0.000	0.000	0.000
109	A	110	ALA	0	0.031	0.034	29.399	-0.377	-0.377	0.000	0.000	0.000	0.000
110	A	111	PRO	0	-0.016	-0.015	27.831	0.072	0.072	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.920	-0.956	30.459	-8.320	-8.320	0.000	0.000	0.000	0.000
112	A	113	ALA	0	-0.021	-0.006	33.028	-0.205	-0.205	0.000	0.000	0.000	0.000
113	A	114	GLY	0	0.021	-0.004	35.533	0.231	0.231	0.000	0.000	0.000	0.000
114	A	115	PHE	0	-0.073	-0.037	36.949	-0.013	-0.013	0.000	0.000	0.000	0.000
115	A	116	GLU	-1	-0.798	-0.872	31.419	-10.292	-10.292	0.000	0.000	0.000	0.000
116	A	117	HIS	0	-0.036	-0.018	34.300	0.146	0.146	0.000	0.000	0.000	0.000
117	A	118	GLN	0	-0.011	-0.009	28.627	-0.427	-0.427	0.000	0.000	0.000	0.000
118	A	119	LYS	1	0.857	0.929	29.881	10.768	10.768	0.000	0.000	0.000	0.000
119	A	120	THR	0	0.004	0.000	30.993	-0.210	-0.210	0.000	0.000	0.000	0.000
120	A	121	MET	0	0.004	0.031	23.448	0.087	0.087	0.000	0.000	0.000	0.000
121	A	122	PRO	0	-0.024	0.001	26.409	0.339	0.339	0.000	0.000	0.000	0.000
122	A	123	SER	0	-0.002	-0.008	27.322	-0.231	-0.231	0.000	0.000	0.000	0.000
123	A	124	ALA	0	0.048	0.033	23.620	0.011	0.011	0.000	0.000	0.000	0.000
124	A	125	PRO	0	-0.033	-0.004	22.968	0.180	0.180	0.000	0.000	0.000	0.000
125	A	126	ALA	0	0.071	0.028	21.125	-0.452	-0.452	0.000	0.000	0.000	0.000
126	A	127	PRO	0	0.009	0.011	15.856	-0.035	-0.035	0.000	0.000	0.000	0.000
127	A	128	ASP	-1	-0.909	-0.943	16.993	-17.435	-17.435	0.000	0.000	0.000	0.000
128	A	129	GLY	0	-0.005	-0.015	17.262	-0.644	-0.644	0.000	0.000	0.000	0.000
129	A	130	LEU	0	-0.038	-0.002	17.545	0.370	0.370	0.000	0.000	0.000	0.000
130	A	131	PRO	0	-0.025	-0.005	15.521	-1.264	-1.264	0.000	0.000	0.000	0.000
131	A	132	SER	0	0.046	-0.013	11.380	-0.268	-0.268	0.000	0.000	0.000	0.000
132	A	133	GLU	-1	-0.780	-0.892	12.920	-21.043	-21.043	0.000	0.000	0.000	0.000
133	A	134	THR	0	-0.028	-0.004	8.975	1.629	1.629	0.000	0.000	0.000	0.000
134	A	135	GLN	0	0.066	0.050	12.142	0.152	0.152	0.000	0.000	0.000	0.000
135	A	136	ILE	0	0.004	0.015	14.168	1.264	1.264	0.000	0.000	0.000	0.000
136	A	137	ALA	0	0.008	0.004	14.721	1.032	1.032	0.000	0.000	0.000	0.000
137	A	138	GLN	0	-0.009	-0.028	11.486	0.464	0.464	0.000	0.000	0.000	0.000
138	A	139	SER	0	-0.058	-0.017	16.113	1.015	1.015	0.000	0.000	0.000	0.000
139	A	140	LEU	0	0.014	-0.004	19.382	0.831	0.831	0.000	0.000	0.000	0.000
140	A	141	ALA	0	0.018	0.027	18.249	0.649	0.649	0.000	0.000	0.000	0.000
141	A	142	HIS	0	-0.029	0.000	18.856	0.064	0.064	0.000	0.000	0.000	0.000
142	A	143	LEU	0	0.004	-0.007	22.543	0.766	0.766	0.000	0.000	0.000	0.000
143	A	144	LEU	0	0.008	0.009	23.551	-0.401	-0.401	0.000	0.000	0.000	0.000
144	A	145	PRO	0	0.017	0.001	24.677	-0.223	-0.223	0.000	0.000	0.000	0.000
145	A	146	PRO	0	0.043	0.014	20.984	-0.263	-0.263	0.000	0.000	0.000	0.000
146	A	147	VAL	0	-0.008	0.010	20.333	-0.675	-0.675	0.000	0.000	0.000	0.000
147	A	148	LEU	0	-0.018	-0.010	20.113	-0.281	-0.281	0.000	0.000	0.000	0.000
148	A	149	LYS	1	0.862	0.931	17.366	15.434	15.434	0.000	0.000	0.000	0.000
149	A	150	ASP	-1	-0.898	-0.951	15.897	-18.201	-18.201	0.000	0.000	0.000	0.000
150	A	151	LYS	1	0.904	0.941	14.675	16.902	16.902	0.000	0.000	0.000	0.000
151	A	152	PHE	0	-0.050	-0.008	13.437	-1.394	-1.394	0.000	0.000	0.000	0.000
152	A	153	ILE	0	0.030	0.007	9.633	0.095	0.095	0.000	0.000	0.000	0.000
153	A	154	CYS	0	-0.015	-0.026	7.555	-1.126	-1.126	0.000	0.000	0.000	0.000
155	A	156	ARG	1	0.902	0.946	4.967	33.710	33.710	0.000	0.000	0.000	0.000
157	A	158	LEU	0	0.014	0.004	5.556	-1.369	-1.369	0.000	0.000	0.000	0.000
158	A	159	GLU	-1	-0.810	-0.871	7.351	-32.318	-32.318	0.000	0.000	0.000	0.000
159	A	160	VAL	0	0.010	0.001	8.559	2.361	2.361	0.000	0.000	0.000	0.000
160	A	161	ARG	1	0.774	0.872	11.590	22.680	22.680	0.000	0.000	0.000	0.000
161	A	162	PRO	0	-0.039	-0.007	15.134	0.702	0.702	0.000	0.000	0.000	0.000
162	A	163	VAL	0	0.009	0.003	18.457	0.045	0.045	0.000	0.000	0.000	0.000
163	A	164	GLU	-1	-0.838	-0.915	21.822	-11.244	-11.244	0.000	0.000	0.000	0.000
164	A	165	PHE	0	-0.024	-0.027	18.090	-0.446	-0.446	0.000	0.000	0.000	0.000
165	A	166	HIS	0	0.036	0.019	21.818	0.476	0.476	0.000	0.000	0.000	0.000
166	A	167	ASN	0	-0.001	0.003	21.593	-0.832	-0.832	0.000	0.000	0.000	0.000
167	A	168	PRO	0	0.060	0.023	19.180	0.660	0.660	0.000	0.000	0.000	0.000
168	A	169	LEU	0	-0.030	-0.024	21.040	0.405	0.405	0.000	0.000	0.000	0.000
169	A	170	LYS	1	0.760	0.866	24.324	10.981	10.981	0.000	0.000	0.000	0.000
170	A	171	GLY	0	0.043	0.049	26.044	0.346	0.346	0.000	0.000	0.000	0.000
171	A	172	HIS	0	-0.048	-0.028	25.868	0.266	0.266	0.000	0.000	0.000	0.000
172	A	173	VAL	0	0.008	0.006	30.162	-0.107	-0.107	0.000	0.000	0.000	0.000
173	A	174	ALA	0	-0.029	-0.016	29.719	-0.036	-0.036	0.000	0.000	0.000	0.000
174	A	175	GLU	-1	-0.853	-0.930	31.587	-9.010	-9.010	0.000	0.000	0.000	0.000
175	A	176	PRO	0	-0.048	0.000	30.262	-0.440	-0.440	0.000	0.000	0.000	0.000
176	A	177	HIS	0	0.035	-0.002	28.242	-0.302	-0.302	0.000	0.000	0.000	0.000
177	A	178	ARG	1	0.827	0.900	20.771	13.829	13.829	0.000	0.000	0.000	0.000
178	A	179	GLN	0	0.015	0.003	22.433	-0.176	-0.176	0.000	0.000	0.000	0.000
179	A	180	VAL	0	-0.019	-0.014	16.979	-0.253	-0.253	0.000	0.000	0.000	0.000
180	A	181	TRP	0	0.027	0.022	16.130	-0.077	-0.077	0.000	0.000	0.000	0.000
181	A	182	ILE	0	-0.025	-0.026	11.983	-1.318	-1.318	0.000	0.000	0.000	0.000
182	A	183	ARG	1	0.887	0.948	9.318	31.064	31.064	0.000	0.000	0.000	0.000
183	A	184	ALA	0	0.062	0.026	6.935	-2.038	-2.038	0.000	0.000	0.000	0.000
187	A	188	VAL	0	0.010	0.002	7.001	-1.052	-1.052	0.000	0.000	0.000	0.000
188	A	189	PRO	0	-0.009	-0.005	9.364	1.061	1.061	0.000	0.000	0.000	0.000
189	A	190	ASP	-1	-0.905	-0.954	12.263	-16.435	-16.435	0.000	0.000	0.000	0.000
190	A	191	ASP	-1	-0.797	-0.889	15.555	-14.302	-14.302	0.000	0.000	0.000	0.000
191	A	192	LEU	0	0.014	0.010	16.503	-0.877	-0.877	0.000	0.000	0.000	0.000
192	A	193	ARG	1	0.899	0.932	18.238	13.122	13.122	0.000	0.000	0.000	0.000
193	A	194	VAL	0	-0.030	-0.012	12.444	-0.356	-0.356	0.000	0.000	0.000	0.000
194	A	195	HIS	0	0.005	0.009	12.990	-1.404	-1.404	0.000	0.000	0.000	0.000
195	A	196	GLN	0	0.001	-0.006	15.065	-0.174	-0.174	0.000	0.000	0.000	0.000
196	A	197	TYR	0	0.019	0.011	13.690	0.395	0.395	0.000	0.000	0.000	0.000
197	A	198	LEU	0	-0.029	-0.007	9.548	-0.520	-0.520	0.000	0.000	0.000	0.000
198	A	199	LEU	0	0.007	0.005	13.802	-0.729	-0.729	0.000	0.000	0.000	0.000
199	A	200	GLY	0	0.012	-0.003	16.200	0.545	0.545	0.000	0.000	0.000	0.000
200	A	201	TYR	0	-0.101	-0.069	10.820	-0.183	-0.183	0.000	0.000	0.000	0.000
201	A	202	ALA	0	0.011	-0.019	13.345	0.075	0.075	0.000	0.000	0.000	0.000
202	A	203	SER	0	-0.045	-0.014	14.640	0.769	0.769	0.000	0.000	0.000	0.000
203	A	204	ASP	-1	-0.819	-0.900	17.760	-14.236	-14.236	0.000	0.000	0.000	0.000
204	A	205	LEU	0	-0.042	-0.015	12.335	-0.032	-0.032	0.000	0.000	0.000	0.000
205	A	206	ASN	0	-0.071	-0.059	16.308	1.332	1.332	0.000	0.000	0.000	0.000
206	A	207	PHE	0	0.072	0.041	19.337	0.560	0.560	0.000	0.000	0.000	0.000
207	A	208	LEU	0	0.057	0.032	22.146	0.424	0.424	0.000	0.000	0.000	0.000
208	A	209	PRO	0	-0.028	-0.034	21.649	0.473	0.473	0.000	0.000	0.000	0.000
209	A	210	VAL	0	-0.011	0.018	24.019	0.283	0.283	0.000	0.000	0.000	0.000
210	A	211	ALA	0	0.019	0.004	26.455	0.419	0.419	0.000	0.000	0.000	0.000
211	A	212	LEU	0	-0.024	-0.029	26.595	0.396	0.396	0.000	0.000	0.000	0.000
212	A	213	GLN	0	0.023	0.020	25.837	-0.342	-0.342	0.000	0.000	0.000	0.000
213	A	214	PRO	0	0.011	0.007	29.986	0.166	0.166	0.000	0.000	0.000	0.000
214	A	215	HIS	0	-0.039	-0.019	32.752	0.425	0.425	0.000	0.000	0.000	0.000
215	A	216	GLY	0	-0.015	-0.004	31.395	0.154	0.154	0.000	0.000	0.000	0.000
216	A	217	ILE	0	-0.065	-0.011	29.343	-0.060	-0.060	0.000	0.000	0.000	0.000
217	A	218	GLY	0	0.004	0.005	26.033	-0.363	-0.363	0.000	0.000	0.000	0.000
218	A	219	PHE	0	-0.005	-0.036	19.340	0.186	0.186	0.000	0.000	0.000	0.000
219	A	220	LEU	0	-0.051	-0.025	20.083	-0.154	-0.154	0.000	0.000	0.000	0.000
220	A	221	GLU	-1	-0.791	-0.872	24.831	-10.500	-10.500	0.000	0.000	0.000	0.000
221	A	222	PRO	0	-0.026	-0.018	28.343	0.031	0.031	0.000	0.000	0.000	0.000
222	A	223	GLY	0	0.030	0.013	30.763	0.267	0.267	0.000	0.000	0.000	0.000
223	A	224	ILE	0	-0.003	0.009	28.716	0.260	0.260	0.000	0.000	0.000	0.000
224	A	225	GLN	0	-0.012	-0.003	28.733	-0.016	-0.016	0.000	0.000	0.000	0.000
225	A	226	ILE	0	0.015	0.007	23.975	0.311	0.311	0.000	0.000	0.000	0.000
226	A	227	ALA	0	-0.046	-0.027	26.267	-0.337	-0.337	0.000	0.000	0.000	0.000
227	A	228	THR	0	0.023	0.020	24.513	0.326	0.326	0.000	0.000	0.000	0.000
228	A	229	ILE	0	-0.072	-0.021	26.892	0.190	0.190	0.000	0.000	0.000	0.000
229	A	230	ASP	-1	-0.874	-0.950	29.108	-10.352	-10.352	0.000	0.000	0.000	0.000
230	A	231	HIS	0	-0.001	-0.001	21.260	0.234	0.234	0.000	0.000	0.000	0.000
231	A	232	SER	0	0.003	0.017	26.456	0.129	0.129	0.000	0.000	0.000	0.000
232	A	233	MET	0	-0.020	-0.002	20.285	-0.370	-0.370	0.000	0.000	0.000	0.000
233	A	234	TRP	0	-0.032	-0.019	25.871	0.306	0.306	0.000	0.000	0.000	0.000
234	A	235	PHE	0	-0.003	-0.014	20.052	-0.430	-0.430	0.000	0.000	0.000	0.000
235	A	236	HIS	0	-0.027	-0.020	25.267	0.547	0.547	0.000	0.000	0.000	0.000
236	A	237	ARG	1	0.813	0.879	25.079	11.098	11.098	0.000	0.000	0.000	0.000
237	A	238	PRO	0	0.002	0.002	22.125	-0.551	-0.551	0.000	0.000	0.000	0.000
238	A	239	PHE	0	-0.020	-0.020	16.174	0.078	0.078	0.000	0.000	0.000	0.000
239	A	240	ASN	0	0.060	0.021	13.972	-1.512	-1.512	0.000	0.000	0.000	0.000
240	A	241	LEU	0	0.015	0.002	11.493	-0.257	-0.257	0.000	0.000	0.000	0.000
241	A	242	ASN	0	-0.061	-0.028	9.546	-5.221	-5.221	0.000	0.000	0.000	0.000
242	A	243	GLU	-1	-0.918	-0.948	11.030	-18.745	-18.745	0.000	0.000	0.000	0.000
243	A	244	TRP	0	-0.050	-0.033	11.834	-1.002	-1.002	0.000	0.000	0.000	0.000
244	A	245	LEU	0	0.022	0.013	15.455	1.330	1.330	0.000	0.000	0.000	0.000
245	A	246	LEU	0	-0.013	0.001	16.997	-0.796	-0.796	0.000	0.000	0.000	0.000
246	A	247	TYR	0	-0.035	-0.022	18.315	0.694	0.694	0.000	0.000	0.000	0.000
247	A	248	SER	0	0.022	-0.001	20.165	0.060	0.060	0.000	0.000	0.000	0.000
248	A	249	VAL	0	-0.028	-0.018	22.143	0.176	0.176	0.000	0.000	0.000	0.000
249	A	250	GLU	-1	-0.796	-0.867	25.107	-9.868	-9.868	0.000	0.000	0.000	0.000
250	A	251	SER	0	-0.034	-0.028	28.631	-0.046	-0.046	0.000	0.000	0.000	0.000
251	A	252	THR	0	0.015	-0.003	30.676	0.169	0.169	0.000	0.000	0.000	0.000
252	A	253	SER	0	-0.044	-0.027	33.662	0.375	0.375	0.000	0.000	0.000	0.000
253	A	254	ALA	0	0.068	0.038	33.837	-0.334	-0.334	0.000	0.000	0.000	0.000
254	A	255	SER	0	-0.022	-0.002	35.585	0.356	0.356	0.000	0.000	0.000	0.000
255	A	256	SER	0	-0.023	-0.018	37.651	-0.058	-0.058	0.000	0.000	0.000	0.000
256	A	257	ALA	0	-0.017	-0.005	36.628	-0.011	-0.011	0.000	0.000	0.000	0.000
257	A	258	ARG	1	0.843	0.909	33.693	8.444	8.444	0.000	0.000	0.000	0.000
258	A	259	GLY	0	0.022	0.008	31.491	0.222	0.222	0.000	0.000	0.000	0.000
259	A	260	PHE	0	-0.004	-0.001	30.879	-0.243	-0.243	0.000	0.000	0.000	0.000
260	A	261	VAL	0	-0.012	0.008	25.621	0.107	0.107	0.000	0.000	0.000	0.000
261	A	262	ARG	1	0.827	0.885	28.113	9.851	9.851	0.000	0.000	0.000	0.000
262	A	263	GLY	0	0.034	0.018	24.437	-0.183	-0.183	0.000	0.000	0.000	0.000
263	A	264	GLU	-1	-0.829	-0.873	24.408	-10.671	-10.671	0.000	0.000	0.000	0.000
264	A	265	PHE	0	0.028	0.010	17.037	-0.486	-0.486	0.000	0.000	0.000	0.000
265	A	266	TYR	0	-0.013	-0.034	21.657	0.638	0.638	0.000	0.000	0.000	0.000
266	A	267	THR	0	0.042	0.020	20.233	-0.773	-0.773	0.000	0.000	0.000	0.000
267	A	268	GLN	0	0.027	-0.002	19.277	0.584	0.584	0.000	0.000	0.000	0.000
268	A	269	ASP	-1	-0.930	-0.956	21.755	-12.921	-12.921	0.000	0.000	0.000	0.000
269	A	270	GLY	0	0.011	-0.015	24.409	0.565	0.565	0.000	0.000	0.000	0.000
270	A	271	VAL	0	-0.001	0.006	24.409	0.455	0.455	0.000	0.000	0.000	0.000
271	A	272	LEU	0	-0.029	-0.019	24.431	-0.583	-0.583	0.000	0.000	0.000	0.000
272	A	273	VAL	0	-0.006	0.008	20.170	0.287	0.287	0.000	0.000	0.000	0.000
273	A	274	ALA	0	0.022	-0.002	22.152	0.172	0.172	0.000	0.000	0.000	0.000
274	A	275	SER	0	0.004	0.012	24.218	0.036	0.036	0.000	0.000	0.000	0.000
275	A	276	THR	0	-0.008	-0.016	22.215	0.078	0.078	0.000	0.000	0.000	0.000
276	A	277	VAL	0	-0.015	-0.015	25.650	0.332	0.332	0.000	0.000	0.000	0.000
277	A	278	GLN	0	0.028	0.018	23.239	-0.171	-0.171	0.000	0.000	0.000	0.000
278	A	279	GLU	-1	-0.850	-0.887	27.926	-8.929	-8.929	0.000	0.000	0.000	0.000
279	A	280	GLY	0	0.071	0.018	28.868	-0.294	-0.294	0.000	0.000	0.000	0.000
280	A	281	VAL	0	-0.057	-0.030	29.812	0.398	0.398	0.000	0.000	0.000	0.000
281	A	282	MET	0	-0.031	-0.018	29.962	-0.526	-0.526	0.000	0.000	0.000	0.000
282	A	283	ARG	1	0.903	0.949	32.020	9.120	9.120	0.000	0.000	0.000	0.000
283	A	284	ASN	0	0.045	0.029	32.582	-0.491	-0.491	0.000	0.000	0.000	0.000
284	A	285	HIS	0	-0.098	-0.057	33.207	0.474	0.474	0.000	0.000	0.000	0.000
285	A	286	ASN	-1	-0.935	-0.958	36.640	-7.986	-7.986	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)