FMO DATABASE

FMODB ID: N6J9Q

Calculation Name: 6SKQ-A-Xray547

Preferred Name:

Target Type:

Ligand Name: (4r,5s)-3-{[(3s,5s)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2s,3r)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-4,5-d ihydro-1h-pyrrole-2-carboxylic acid | lysine nz-carboxylic acid

Ligand 3-letter code: MER | KCX

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6SKQ

Chain ID: A

ChEMBL ID:

UniProt ID: A0A386

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	244
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3246965.388253
FMO2-HF: Nuclear repulsion	3150998.182302
FMO2-HF: Total energy	-95967.205951
FMO2-MP2: Total energy	-96248.953234

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:21:SER)

Summations of interaction energy for fragment #1(A:21: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.
-52.627	-50.292	7.602	-4.766	-5.173	-0.048

Interaction energy analysis for fragmet #1(A:21:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.808 / q_NPA : 0.902

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	23	THR	0	0.019	0.014	3.548	-0.091	1.907	0.003	-0.959	-1.042	-0.004
24	A	44	CYS	0	-0.078	-0.024	3.923	6.976	7.318	-0.002	-0.089	-0.251	0.000
29	A	49	LYS	1	0.858	0.925	2.170	32.769	33.519	0.926	-0.763	-0.914	-0.006
30	A	50	SER	0	-0.013	0.000	2.092	-32.461	-33.216	6.675	-2.955	-2.966	-0.038
4	A	24	GLU	-1	-0.810	-0.919	5.774	-22.517	-22.517	0.000	0.000	0.000	0.000
5	A	25	ASN	0	0.039	0.047	9.174	2.475	2.475	0.000	0.000	0.000	0.000
6	A	26	MET	0	0.018	-0.004	11.889	1.437	1.437	0.000	0.000	0.000	0.000
7	A	27	SER	0	-0.047	-0.031	14.824	1.404	1.404	0.000	0.000	0.000	0.000
8	A	28	TRP	0	0.022	-0.001	11.922	0.421	0.421	0.000	0.000	0.000	0.000
9	A	29	ASN	0	0.031	0.014	15.874	0.762	0.762	0.000	0.000	0.000	0.000
10	A	30	LYS	1	0.847	0.944	19.011	14.161	14.161	0.000	0.000	0.000	0.000
11	A	31	GLU	-1	-0.825	-0.914	21.143	-12.937	-12.937	0.000	0.000	0.000	0.000
12	A	32	PHE	0	-0.033	-0.019	17.792	0.387	0.387	0.000	0.000	0.000	0.000
13	A	33	SER	0	-0.023	-0.027	22.453	0.572	0.572	0.000	0.000	0.000	0.000
14	A	34	ALA	0	-0.040	-0.012	24.732	0.486	0.486	0.000	0.000	0.000	0.000
15	A	35	GLU	-1	-0.910	-0.956	26.748	-10.168	-10.168	0.000	0.000	0.000	0.000
16	A	36	ALA	0	-0.065	-0.029	27.233	0.247	0.247	0.000	0.000	0.000	0.000
17	A	37	VAL	0	-0.029	-0.010	23.177	0.072	0.072	0.000	0.000	0.000	0.000
18	A	38	ASN	0	0.036	0.025	22.633	-0.734	-0.734	0.000	0.000	0.000	0.000
19	A	39	GLY	0	0.006	-0.026	20.422	0.298	0.298	0.000	0.000	0.000	0.000
20	A	40	VAL	0	-0.069	-0.018	13.819	-0.397	-0.397	0.000	0.000	0.000	0.000
21	A	41	PHE	0	0.044	0.007	15.308	0.702	0.702	0.000	0.000	0.000	0.000
22	A	42	VAL	0	0.000	0.013	9.304	-1.596	-1.596	0.000	0.000	0.000	0.000
23	A	43	LEU	0	0.026	0.020	10.623	1.895	1.895	0.000	0.000	0.000	0.000
25	A	45	LYS	1	0.992	1.016	8.485	25.990	25.990	0.000	0.000	0.000	0.000
26	A	46	SER	0	0.003	-0.031	8.635	-4.092	-4.092	0.000	0.000	0.000	0.000
27	A	47	SER	0	-0.065	-0.041	6.812	-0.626	-0.626	0.000	0.000	0.000	0.000
28	A	48	SER	0	-0.043	-0.073	5.909	-5.149	-5.149	0.000	0.000	0.000	0.000
31	A	52	ALA	0	0.023	0.009	5.849	-4.148	-4.148	0.000	0.000	0.000	0.000
32	A	53	THR	0	-0.023	-0.043	8.427	2.144	2.144	0.000	0.000	0.000	0.000
33	A	54	ASN	0	0.025	0.011	10.791	-1.064	-1.064	0.000	0.000	0.000	0.000
34	A	55	ASP	-1	-0.786	-0.887	12.699	-18.508	-18.508	0.000	0.000	0.000	0.000
35	A	56	LEU	0	0.020	-0.007	6.731	-1.217	-1.217	0.000	0.000	0.000	0.000
36	A	57	ALA	0	-0.015	0.001	10.581	-0.418	-0.418	0.000	0.000	0.000	0.000
37	A	58	ARG	1	0.722	0.829	13.737	16.470	16.470	0.000	0.000	0.000	0.000
38	A	59	ALA	0	0.013	0.014	10.387	0.370	0.370	0.000	0.000	0.000	0.000
39	A	60	SER	0	-0.035	-0.030	10.174	0.255	0.255	0.000	0.000	0.000	0.000
40	A	61	LYS	1	0.933	0.985	12.003	17.374	17.374	0.000	0.000	0.000	0.000
41	A	62	GLU	-1	-0.910	-0.977	15.865	-17.299	-17.299	0.000	0.000	0.000	0.000
42	A	63	TYR	0	0.014	0.002	18.052	0.667	0.667	0.000	0.000	0.000	0.000
43	A	64	LEU	0	0.034	0.019	21.015	-0.271	-0.271	0.000	0.000	0.000	0.000
44	A	65	PRO	0	0.014	0.039	21.747	0.001	0.001	0.000	0.000	0.000	0.000
45	A	66	ALA	0	0.070	0.036	23.189	0.078	0.078	0.000	0.000	0.000	0.000
46	A	67	SER	0	-0.044	-0.039	26.752	0.144	0.144	0.000	0.000	0.000	0.000
47	A	68	THR	0	0.000	-0.005	21.425	-0.067	-0.067	0.000	0.000	0.000	0.000
48	A	69	PHE	0	0.058	0.018	23.332	-0.215	-0.215	0.000	0.000	0.000	0.000
49	A	70	LYS	1	0.860	0.936	24.837	10.651	10.651	0.000	0.000	0.000	0.000
50	A	71	ILE	0	0.033	0.035	20.795	0.302	0.302	0.000	0.000	0.000	0.000
51	A	72	PRO	0	-0.004	0.009	22.006	0.265	0.265	0.000	0.000	0.000	0.000
52	A	73	ASN	0	-0.007	-0.013	24.128	0.484	0.484	0.000	0.000	0.000	0.000
53	A	74	ALA	0	0.017	0.020	27.281	0.432	0.432	0.000	0.000	0.000	0.000
54	A	75	ILE	0	0.016	0.008	22.598	0.286	0.286	0.000	0.000	0.000	0.000
55	A	76	ILE	0	0.002	-0.006	25.295	0.287	0.287	0.000	0.000	0.000	0.000
56	A	77	GLY	0	0.056	0.033	28.562	0.358	0.358	0.000	0.000	0.000	0.000
57	A	78	LEU	0	-0.028	0.003	29.239	0.328	0.328	0.000	0.000	0.000	0.000
58	A	79	GLU	-1	-0.792	-0.879	27.393	-10.946	-10.946	0.000	0.000	0.000	0.000
59	A	80	THR	0	-0.093	-0.070	30.825	0.302	0.302	0.000	0.000	0.000	0.000
60	A	81	GLY	0	0.029	0.019	33.620	0.287	0.287	0.000	0.000	0.000	0.000
61	A	82	VAL	0	-0.082	-0.020	34.858	0.272	0.272	0.000	0.000	0.000	0.000
62	A	83	ILE	0	-0.042	-0.017	31.896	0.242	0.242	0.000	0.000	0.000	0.000
63	A	84	LYS	1	0.874	0.919	35.481	7.873	7.873	0.000	0.000	0.000	0.000
64	A	85	ASN	0	0.041	0.015	35.174	0.038	0.038	0.000	0.000	0.000	0.000
65	A	86	GLU	-1	-0.847	-0.933	33.222	-9.288	-9.288	0.000	0.000	0.000	0.000
66	A	87	HIS	0	-0.038	-0.015	34.621	0.106	0.106	0.000	0.000	0.000	0.000
67	A	88	GLN	0	-0.018	0.013	37.416	0.156	0.156	0.000	0.000	0.000	0.000
68	A	89	VAL	0	-0.015	-0.016	38.218	-0.174	-0.174	0.000	0.000	0.000	0.000
69	A	90	PHE	0	-0.026	-0.027	35.497	0.155	0.155	0.000	0.000	0.000	0.000
70	A	91	LYS	1	0.973	0.978	40.341	6.756	6.756	0.000	0.000	0.000	0.000
71	A	92	TRP	0	-0.083	-0.047	43.350	-0.114	-0.114	0.000	0.000	0.000	0.000
72	A	93	ASP	-1	-0.802	-0.902	45.328	-6.734	-6.734	0.000	0.000	0.000	0.000
73	A	94	GLY	0	0.035	0.022	48.233	0.144	0.144	0.000	0.000	0.000	0.000
74	A	95	LYS	1	0.850	0.924	46.493	6.867	6.867	0.000	0.000	0.000	0.000
75	A	96	PRO	0	0.005	0.014	46.084	-0.168	-0.168	0.000	0.000	0.000	0.000
76	A	97	ARG	1	0.821	0.899	40.852	7.536	7.536	0.000	0.000	0.000	0.000
77	A	98	ALA	0	0.019	0.011	39.239	0.062	0.062	0.000	0.000	0.000	0.000
78	A	99	MET	0	0.040	0.028	35.245	-0.082	-0.082	0.000	0.000	0.000	0.000
79	A	100	LYS	1	0.897	0.929	40.526	6.920	6.920	0.000	0.000	0.000	0.000
80	A	101	GLN	0	0.005	0.001	35.519	-0.055	-0.055	0.000	0.000	0.000	0.000
81	A	102	TRP	0	0.014	-0.028	34.701	0.040	0.040	0.000	0.000	0.000	0.000
82	A	103	GLU	-1	-0.820	-0.872	40.027	-6.980	-6.980	0.000	0.000	0.000	0.000
83	A	104	ARG	1	0.956	0.974	40.349	7.764	7.764	0.000	0.000	0.000	0.000
84	A	105	ASP	-1	-0.810	-0.902	42.305	-7.209	-7.209	0.000	0.000	0.000	0.000
85	A	106	LEU	0	-0.063	-0.029	37.076	-0.119	-0.119	0.000	0.000	0.000	0.000
86	A	107	THR	0	0.068	0.040	36.447	-0.041	-0.041	0.000	0.000	0.000	0.000
87	A	108	LEU	0	0.055	0.032	31.023	-0.115	-0.115	0.000	0.000	0.000	0.000
88	A	109	ARG	1	0.886	0.929	28.838	10.272	10.272	0.000	0.000	0.000	0.000
89	A	110	GLY	0	0.015	0.011	32.201	-0.168	-0.168	0.000	0.000	0.000	0.000
90	A	111	ALA	0	0.005	-0.007	33.972	-0.112	-0.112	0.000	0.000	0.000	0.000
91	A	112	ILE	0	0.005	0.000	27.554	-0.136	-0.136	0.000	0.000	0.000	0.000
92	A	113	GLN	0	-0.026	-0.016	27.581	-0.139	-0.139	0.000	0.000	0.000	0.000
93	A	114	VAL	0	-0.017	-0.009	30.853	-0.079	-0.079	0.000	0.000	0.000	0.000
94	A	115	SER	0	-0.029	-0.003	30.065	-0.103	-0.103	0.000	0.000	0.000	0.000
95	A	116	ALA	0	0.013	0.001	31.856	0.064	0.064	0.000	0.000	0.000	0.000
96	A	117	LEU	0	-0.001	0.006	32.649	-0.122	-0.122	0.000	0.000	0.000	0.000
97	A	118	PRO	0	0.040	0.014	34.796	-0.070	-0.070	0.000	0.000	0.000	0.000
98	A	119	VAL	0	-0.019	0.001	35.408	0.118	0.118	0.000	0.000	0.000	0.000
99	A	120	PHE	0	0.051	-0.001	30.308	-0.039	-0.039	0.000	0.000	0.000	0.000
100	A	121	GLN	0	-0.049	-0.022	33.372	0.004	0.004	0.000	0.000	0.000	0.000
101	A	122	GLN	0	-0.035	-0.019	35.531	0.033	0.033	0.000	0.000	0.000	0.000
102	A	123	ILE	0	0.012	0.007	32.421	0.059	0.059	0.000	0.000	0.000	0.000
103	A	124	ALA	0	0.031	0.010	32.303	-0.026	-0.026	0.000	0.000	0.000	0.000
104	A	125	ARG	1	0.802	0.884	33.740	8.144	8.144	0.000	0.000	0.000	0.000
105	A	126	GLU	-1	-0.857	-0.910	37.316	-7.902	-7.902	0.000	0.000	0.000	0.000
106	A	127	VAL	0	-0.048	-0.003	31.078	0.014	0.014	0.000	0.000	0.000	0.000
107	A	128	GLY	0	0.071	0.041	34.534	0.087	0.087	0.000	0.000	0.000	0.000
108	A	129	GLU	-1	-0.911	-0.973	32.918	-9.180	-9.180	0.000	0.000	0.000	0.000
109	A	130	VAL	0	0.036	0.014	31.704	-0.388	-0.388	0.000	0.000	0.000	0.000
110	A	131	ARG	1	0.782	0.887	31.435	8.606	8.606	0.000	0.000	0.000	0.000
111	A	132	MET	0	0.048	0.029	28.273	-0.551	-0.551	0.000	0.000	0.000	0.000
112	A	133	GLN	0	-0.021	-0.020	25.959	-0.267	-0.267	0.000	0.000	0.000	0.000
113	A	134	LYS	1	0.954	0.987	26.243	9.864	9.864	0.000	0.000	0.000	0.000
114	A	135	TYR	0	-0.052	-0.046	25.253	-0.324	-0.324	0.000	0.000	0.000	0.000
115	A	136	LEU	0	0.028	0.016	22.654	-0.625	-0.625	0.000	0.000	0.000	0.000
116	A	137	LYS	1	0.894	0.955	21.292	13.480	13.480	0.000	0.000	0.000	0.000
117	A	138	LYS	1	0.845	0.926	20.816	11.589	11.589	0.000	0.000	0.000	0.000
118	A	139	PHE	0	-0.044	-0.029	19.085	-0.346	-0.346	0.000	0.000	0.000	0.000
119	A	140	SER	0	-0.001	0.015	15.930	-0.903	-0.903	0.000	0.000	0.000	0.000
120	A	141	TYR	0	-0.007	-0.006	16.691	-0.680	-0.680	0.000	0.000	0.000	0.000
121	A	142	GLY	0	0.059	0.027	17.154	0.963	0.963	0.000	0.000	0.000	0.000
122	A	143	ASN	0	0.020	0.001	18.132	0.320	0.320	0.000	0.000	0.000	0.000
123	A	144	GLN	0	-0.025	0.000	19.103	1.241	1.241	0.000	0.000	0.000	0.000
124	A	145	ASN	0	0.072	0.050	22.975	0.934	0.934	0.000	0.000	0.000	0.000
125	A	146	ILE	0	0.003	-0.002	25.974	0.019	0.019	0.000	0.000	0.000	0.000
126	A	147	SER	0	-0.001	-0.009	28.873	0.522	0.522	0.000	0.000	0.000	0.000
127	A	148	GLY	0	0.035	-0.001	30.755	-0.255	-0.255	0.000	0.000	0.000	0.000
128	A	149	GLY	0	0.030	0.015	33.530	0.266	0.266	0.000	0.000	0.000	0.000
129	A	150	ILE	0	0.015	0.008	32.711	-0.287	-0.287	0.000	0.000	0.000	0.000
130	A	151	ASP	-1	-0.812	-0.902	33.267	-8.752	-8.752	0.000	0.000	0.000	0.000
131	A	152	LYS	1	0.889	0.934	32.773	8.683	8.683	0.000	0.000	0.000	0.000
132	A	153	PHE	0	0.008	0.016	26.930	-0.250	-0.250	0.000	0.000	0.000	0.000
133	A	154	TRP	0	-0.010	-0.003	26.622	-0.286	-0.286	0.000	0.000	0.000	0.000
134	A	155	LEU	0	-0.075	-0.044	27.001	-0.417	-0.417	0.000	0.000	0.000	0.000
135	A	156	GLU	-1	-0.821	-0.907	29.656	-8.995	-8.995	0.000	0.000	0.000	0.000
136	A	157	GLY	0	-0.001	0.027	30.106	0.231	0.231	0.000	0.000	0.000	0.000
137	A	158	GLN	0	0.024	0.010	27.425	-0.375	-0.375	0.000	0.000	0.000	0.000
138	A	159	LEU	0	-0.042	0.015	22.426	-0.415	-0.415	0.000	0.000	0.000	0.000
139	A	160	ARG	1	0.795	0.883	20.859	12.518	12.518	0.000	0.000	0.000	0.000
140	A	161	ILE	0	0.021	0.010	16.545	-0.200	-0.200	0.000	0.000	0.000	0.000
141	A	162	SER	0	0.054	0.046	12.839	0.134	0.134	0.000	0.000	0.000	0.000
142	A	163	ALA	0	0.005	0.001	13.307	0.223	0.223	0.000	0.000	0.000	0.000
143	A	164	VAL	0	0.034	0.017	7.662	-0.376	-0.376	0.000	0.000	0.000	0.000
144	A	165	ASN	0	0.030	0.020	10.551	0.519	0.519	0.000	0.000	0.000	0.000
145	A	166	GLN	0	-0.024	-0.026	12.849	0.961	0.961	0.000	0.000	0.000	0.000
146	A	167	VAL	0	0.034	0.017	9.340	0.740	0.740	0.000	0.000	0.000	0.000
147	A	168	GLU	-1	-0.888	-0.949	8.474	-31.438	-31.438	0.000	0.000	0.000	0.000
148	A	169	PHE	0	-0.010	-0.004	11.161	1.506	1.506	0.000	0.000	0.000	0.000
149	A	170	LEU	0	-0.007	-0.007	14.398	1.364	1.364	0.000	0.000	0.000	0.000
150	A	171	GLU	-1	-0.754	-0.830	9.158	-31.628	-31.628	0.000	0.000	0.000	0.000
151	A	172	SER	0	-0.062	-0.048	13.100	1.098	1.098	0.000	0.000	0.000	0.000
152	A	173	LEU	0	-0.008	0.000	15.195	1.028	1.028	0.000	0.000	0.000	0.000
153	A	174	TYR	0	-0.027	0.004	15.112	0.574	0.574	0.000	0.000	0.000	0.000
154	A	175	LEU	0	0.012	-0.007	12.742	1.078	1.078	0.000	0.000	0.000	0.000
155	A	176	ASN	0	-0.063	-0.032	17.262	1.369	1.369	0.000	0.000	0.000	0.000
156	A	177	LYS	1	0.942	0.979	13.915	19.871	19.871	0.000	0.000	0.000	0.000
157	A	178	LEU	0	0.026	0.033	17.592	-0.258	-0.258	0.000	0.000	0.000	0.000
158	A	179	SER	0	-0.011	0.002	19.557	0.726	0.726	0.000	0.000	0.000	0.000
159	A	180	ALA	0	-0.039	-0.045	22.420	0.512	0.512	0.000	0.000	0.000	0.000
160	A	181	SER	0	0.024	0.013	24.618	-0.291	-0.291	0.000	0.000	0.000	0.000
161	A	182	LYS	1	0.960	0.968	23.515	12.617	12.617	0.000	0.000	0.000	0.000
162	A	183	GLU	-1	-0.905	-0.941	25.769	-9.789	-9.789	0.000	0.000	0.000	0.000
163	A	184	ASN	0	0.041	-0.002	27.707	0.102	0.102	0.000	0.000	0.000	0.000
164	A	185	GLN	0	-0.026	-0.025	20.828	-0.804	-0.804	0.000	0.000	0.000	0.000
165	A	186	LEU	0	-0.008	-0.005	24.205	-0.400	-0.400	0.000	0.000	0.000	0.000
166	A	187	ILE	0	0.044	0.037	26.083	-0.045	-0.045	0.000	0.000	0.000	0.000
167	A	188	VAL	0	-0.036	-0.030	24.234	0.063	0.063	0.000	0.000	0.000	0.000
168	A	189	LYS	1	0.800	0.891	20.560	14.332	14.332	0.000	0.000	0.000	0.000
169	A	190	GLU	-1	-0.884	-0.919	24.467	-10.353	-10.353	0.000	0.000	0.000	0.000
170	A	191	ALA	0	-0.035	-0.017	27.758	0.186	0.186	0.000	0.000	0.000	0.000
171	A	192	LEU	0	0.015	-0.004	22.146	0.140	0.140	0.000	0.000	0.000	0.000
172	A	193	VAL	0	-0.009	0.022	24.849	-0.405	-0.405	0.000	0.000	0.000	0.000
173	A	194	THR	0	-0.047	-0.022	24.923	0.316	0.316	0.000	0.000	0.000	0.000
174	A	195	GLU	-1	-0.911	-0.958	25.706	-11.761	-11.761	0.000	0.000	0.000	0.000
175	A	196	ALA	0	-0.014	-0.010	26.263	-0.437	-0.437	0.000	0.000	0.000	0.000
176	A	197	ALA	0	0.018	0.017	27.909	0.449	0.449	0.000	0.000	0.000	0.000
177	A	198	PRO	0	-0.022	-0.021	28.213	-0.314	-0.314	0.000	0.000	0.000	0.000
178	A	199	GLU	-1	-0.904	-0.937	25.757	-11.539	-11.539	0.000	0.000	0.000	0.000
179	A	200	TYR	0	0.002	-0.004	21.759	-0.826	-0.826	0.000	0.000	0.000	0.000
180	A	201	LEU	0	-0.021	-0.006	22.999	0.615	0.615	0.000	0.000	0.000	0.000
181	A	202	VAL	0	0.012	0.020	21.022	-0.862	-0.862	0.000	0.000	0.000	0.000
182	A	203	HIS	1	0.823	0.897	20.723	14.750	14.750	0.000	0.000	0.000	0.000
183	A	204	SER	0	-0.023	-0.012	20.455	-0.784	-0.784	0.000	0.000	0.000	0.000
184	A	205	LYS	1	0.822	0.912	21.730	12.545	12.545	0.000	0.000	0.000	0.000
185	A	206	THR	0	0.012	0.013	22.451	-0.483	-0.483	0.000	0.000	0.000	0.000
186	A	207	GLY	0	-0.017	-0.018	24.708	0.273	0.273	0.000	0.000	0.000	0.000
187	A	208	PHE	0	-0.011	-0.015	25.677	-0.177	-0.177	0.000	0.000	0.000	0.000
188	A	209	SER	0	-0.008	0.004	27.507	0.090	0.090	0.000	0.000	0.000	0.000
189	A	210	GLY	0	0.016	0.027	29.384	0.269	0.269	0.000	0.000	0.000	0.000
190	A	211	VAL	0	-0.009	-0.017	30.878	-0.344	-0.344	0.000	0.000	0.000	0.000
191	A	212	GLY	0	0.013	0.019	31.775	-0.114	-0.114	0.000	0.000	0.000	0.000
192	A	213	THR	0	-0.050	-0.039	32.609	0.356	0.356	0.000	0.000	0.000	0.000
193	A	214	GLU	-1	-0.879	-0.947	33.944	-8.185	-8.185	0.000	0.000	0.000	0.000
194	A	215	SER	0	-0.047	-0.025	32.864	-0.044	-0.044	0.000	0.000	0.000	0.000
195	A	216	ASN	0	-0.031	-0.005	29.953	-0.611	-0.611	0.000	0.000	0.000	0.000
196	A	217	PRO	0	0.027	0.018	27.966	0.191	0.191	0.000	0.000	0.000	0.000
197	A	218	GLY	0	0.015	0.032	28.601	-0.149	-0.149	0.000	0.000	0.000	0.000
198	A	219	VAL	0	-0.010	-0.010	22.343	-0.344	-0.344	0.000	0.000	0.000	0.000
199	A	220	ALA	0	-0.041	-0.022	24.691	0.459	0.459	0.000	0.000	0.000	0.000
200	A	221	TRP	0	-0.025	-0.032	17.008	-0.900	-0.900	0.000	0.000	0.000	0.000
201	A	222	TRP	0	0.000	-0.022	20.633	0.927	0.927	0.000	0.000	0.000	0.000
202	A	223	VAL	0	0.020	0.018	17.310	-0.831	-0.831	0.000	0.000	0.000	0.000
203	A	224	GLY	0	0.026	-0.005	16.884	1.277	1.277	0.000	0.000	0.000	0.000
204	A	225	TRP	0	-0.065	-0.028	15.559	-1.372	-1.372	0.000	0.000	0.000	0.000
205	A	226	VAL	0	0.024	0.022	16.745	1.150	1.150	0.000	0.000	0.000	0.000
206	A	227	GLU	-1	-0.793	-0.900	17.229	-16.302	-16.302	0.000	0.000	0.000	0.000
207	A	228	LYS	1	0.944	0.972	19.320	15.166	15.166	0.000	0.000	0.000	0.000
208	A	229	GLU	-1	-0.874	-0.941	20.092	-14.621	-14.621	0.000	0.000	0.000	0.000
209	A	230	THR	0	-0.073	-0.030	20.277	0.060	0.060	0.000	0.000	0.000	0.000
210	A	231	GLU	-1	-0.844	-0.894	13.900	-23.103	-23.103	0.000	0.000	0.000	0.000
211	A	232	VAL	0	-0.031	-0.013	13.081	0.772	0.772	0.000	0.000	0.000	0.000
212	A	233	TYR	0	0.051	0.014	12.739	-2.500	-2.500	0.000	0.000	0.000	0.000
213	A	234	PHE	0	0.016	-0.002	10.291	1.960	1.960	0.000	0.000	0.000	0.000
214	A	235	PHE	0	0.010	0.004	11.983	-1.649	-1.649	0.000	0.000	0.000	0.000
215	A	236	ALA	0	-0.037	-0.025	13.921	1.352	1.352	0.000	0.000	0.000	0.000
216	A	237	PHE	0	0.028	0.033	15.144	-0.813	-0.813	0.000	0.000	0.000	0.000
217	A	238	ASN	0	-0.025	-0.024	17.313	1.031	1.031	0.000	0.000	0.000	0.000
218	A	239	MET	0	0.033	0.024	19.932	-0.439	-0.439	0.000	0.000	0.000	0.000
219	A	240	ASP	-1	-0.798	-0.873	22.654	-13.316	-13.316	0.000	0.000	0.000	0.000
220	A	241	ILE	0	-0.107	-0.057	25.353	0.109	0.109	0.000	0.000	0.000	0.000
221	A	242	ASP	-1	-0.832	-0.911	28.821	-9.807	-9.807	0.000	0.000	0.000	0.000
222	A	243	ASN	0	0.024	0.013	32.393	0.351	0.351	0.000	0.000	0.000	0.000
223	A	244	GLU	-1	-0.873	-0.953	32.826	-9.239	-9.239	0.000	0.000	0.000	0.000
224	A	245	SER	0	-0.052	-0.036	33.531	-0.242	-0.242	0.000	0.000	0.000	0.000
225	A	246	LYS	1	0.982	0.988	29.544	10.131	10.131	0.000	0.000	0.000	0.000
226	A	247	LEU	0	0.001	0.001	29.013	-0.506	-0.506	0.000	0.000	0.000	0.000
227	A	248	PRO	0	-0.033	-0.025	28.411	-0.405	-0.405	0.000	0.000	0.000	0.000
228	A	249	LEU	0	0.037	0.035	26.309	-0.351	-0.351	0.000	0.000	0.000	0.000
229	A	250	ARG	1	0.924	0.960	23.386	11.173	11.173	0.000	0.000	0.000	0.000
230	A	251	LYS	1	0.879	0.947	22.917	12.041	12.041	0.000	0.000	0.000	0.000
231	A	252	SER	0	0.009	0.012	23.874	-0.537	-0.537	0.000	0.000	0.000	0.000
232	A	253	ILE	0	0.053	0.038	20.495	-0.132	-0.132	0.000	0.000	0.000	0.000
233	A	254	PRO	0	-0.019	-0.009	18.899	-0.410	-0.410	0.000	0.000	0.000	0.000
234	A	255	THR	0	-0.034	-0.036	19.604	-0.559	-0.559	0.000	0.000	0.000	0.000
235	A	256	LYS	1	0.971	1.000	21.802	11.926	11.926	0.000	0.000	0.000	0.000
236	A	257	ILE	0	-0.016	0.006	15.977	-0.186	-0.186	0.000	0.000	0.000	0.000
237	A	258	MET	0	-0.019	-0.005	16.813	-0.794	-0.794	0.000	0.000	0.000	0.000
238	A	259	GLU	-1	-0.868	-0.928	18.607	-12.891	-12.891	0.000	0.000	0.000	0.000
239	A	260	SER	0	-0.129	-0.074	18.697	-0.055	-0.055	0.000	0.000	0.000	0.000
240	A	261	GLU	-1	-0.910	-0.966	14.259	-21.957	-21.957	0.000	0.000	0.000	0.000
241	A	262	GLY	0	0.014	0.015	17.192	-0.394	-0.394	0.000	0.000	0.000	0.000
242	A	263	ILE	0	-0.127	-0.062	14.847	0.269	0.269	0.000	0.000	0.000	0.000
243	A	264	ILE	0	-0.055	-0.042	19.356	0.339	0.339	0.000	0.000	0.000	0.000
244	A	265	GLY	-1	-0.903	-0.938	22.834	-12.154	-12.154	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:21:SER)