FMO DATABASE

FMODB ID: 7445K

Calculation Name: 2Y44-A-Xray547

Preferred Name:

Target Type:

Ligand Name: cysteinesulfonic acid | iodide ion

Ligand 3-letter code: OCS | IOD

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2Y44

Chain ID: A

ChEMBL ID:

UniProt ID: Q07419

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	183
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1549071.952243
FMO2-HF: Nuclear repulsion	1480950.688493
FMO2-HF: Total energy	-68121.26375
FMO2-MP2: Total energy	-68319.705772

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:40:LYS)

Summations of interaction energy for fragment #1(A:40:LYS)

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.
-425.147	-415.199	3.592	-6.117	-7.424	-0.065

Interaction energy analysis for fragmet #1(A:40:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.832 / q_NPA : 1.901

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	42	GLU	-1	-0.896	-0.938	3.586	-67.218	-65.193	-0.004	-0.778	-1.243	-0.003
4	A	43	GLU	-1	-0.869	-0.924	2.122	-133.606	-127.797	2.971	-4.522	-4.259	-0.055
5	A	44	VAL	0	0.005	-0.001	2.863	9.926	10.788	0.039	-0.301	-0.600	-0.002
6	A	45	GLN	0	0.013	-0.005	5.337	11.766	11.884	-0.001	-0.004	-0.112	0.000
112	A	152	ASP	-1	-0.887	-0.956	4.425	-89.017	-88.944	-0.001	-0.015	-0.057	0.000
115	A	155	ILE	0	-0.016	-0.005	2.625	-4.409	-3.348	0.588	-0.497	-1.153	-0.005
7	A	46	THR	0	0.030	0.018	7.452	7.077	7.077	0.000	0.000	0.000	0.000
8	A	47	MET	0	0.002	0.001	6.053	7.481	7.481	0.000	0.000	0.000	0.000
9	A	48	CYS	0	-0.053	0.008	9.217	8.426	8.426	0.000	0.000	0.000	0.000
10	A	49	ASP	-1	-0.891	-0.951	11.271	-37.978	-37.978	0.000	0.000	0.000	0.000
11	A	50	VAL	0	-0.015	-0.008	12.197	3.397	3.397	0.000	0.000	0.000	0.000
12	A	51	ALA	0	0.017	0.010	13.150	2.740	2.740	0.000	0.000	0.000	0.000
13	A	52	ARG	1	0.821	0.883	14.896	38.475	38.475	0.000	0.000	0.000	0.000
14	A	53	GLN	0	0.027	0.025	16.946	3.417	3.417	0.000	0.000	0.000	0.000
15	A	54	LEU	0	0.010	0.002	16.142	1.894	1.894	0.000	0.000	0.000	0.000
16	A	55	ARG	1	0.753	0.833	14.922	35.343	35.343	0.000	0.000	0.000	0.000
17	A	56	ALA	0	-0.013	0.011	20.904	1.168	1.168	0.000	0.000	0.000	0.000
18	A	57	LEU	0	0.006	0.005	21.774	1.242	1.242	0.000	0.000	0.000	0.000
19	A	58	GLU	-1	-0.899	-0.933	24.947	-19.755	-19.755	0.000	0.000	0.000	0.000
20	A	59	THR	0	0.004	-0.005	27.059	0.574	0.574	0.000	0.000	0.000	0.000
21	A	60	ALA	0	0.004	0.006	26.989	0.768	0.768	0.000	0.000	0.000	0.000
22	A	61	SER	0	0.010	-0.011	28.532	0.791	0.791	0.000	0.000	0.000	0.000
23	A	62	GLN	0	-0.040	-0.021	30.855	0.688	0.688	0.000	0.000	0.000	0.000
24	A	63	SER	0	-0.030	-0.007	31.894	0.857	0.857	0.000	0.000	0.000	0.000
25	A	64	ALA	0	0.033	0.017	32.632	0.557	0.557	0.000	0.000	0.000	0.000
26	A	65	VAL	0	0.008	-0.006	34.444	0.629	0.629	0.000	0.000	0.000	0.000
27	A	66	ALA	0	-0.016	-0.003	36.666	0.557	0.557	0.000	0.000	0.000	0.000
28	A	67	ALA	0	0.006	0.003	37.199	0.495	0.495	0.000	0.000	0.000	0.000
29	A	68	VAL	0	0.004	0.010	38.070	0.447	0.447	0.000	0.000	0.000	0.000
30	A	69	VAL	0	-0.010	-0.012	40.449	0.451	0.451	0.000	0.000	0.000	0.000
31	A	70	SER	0	-0.073	-0.043	42.136	0.421	0.421	0.000	0.000	0.000	0.000
32	A	71	SER	0	-0.005	-0.008	42.068	0.345	0.345	0.000	0.000	0.000	0.000
33	A	72	ALA	0	0.020	0.016	44.626	0.291	0.291	0.000	0.000	0.000	0.000
34	A	73	ARG	1	0.848	0.937	45.324	13.515	13.515	0.000	0.000	0.000	0.000
35	A	74	GLU	-1	-0.762	-0.868	45.687	-13.363	-13.363	0.000	0.000	0.000	0.000
36	A	75	ALA	0	0.051	0.023	48.671	0.289	0.289	0.000	0.000	0.000	0.000
37	A	76	SER	0	-0.057	-0.052	50.457	0.371	0.371	0.000	0.000	0.000	0.000
38	A	77	GLU	-1	-0.928	-0.973	51.349	-11.958	-11.958	0.000	0.000	0.000	0.000
39	A	78	ALA	0	-0.019	-0.009	53.212	0.259	0.259	0.000	0.000	0.000	0.000
40	A	79	LYS	1	0.936	0.980	54.624	11.160	11.160	0.000	0.000	0.000	0.000
41	A	80	GLU	-1	-0.891	-0.946	56.556	-10.304	-10.304	0.000	0.000	0.000	0.000
42	A	81	ARG	1	0.815	0.912	54.213	11.519	11.519	0.000	0.000	0.000	0.000
43	A	82	ALA	0	0.123	0.068	59.161	0.228	0.228	0.000	0.000	0.000	0.000
44	A	83	GLU	-1	-0.883	-0.965	60.140	-10.088	-10.088	0.000	0.000	0.000	0.000
45	A	84	LYS	1	0.820	0.908	61.442	10.427	10.427	0.000	0.000	0.000	0.000
46	A	85	ALA	0	0.000	0.005	63.872	0.222	0.222	0.000	0.000	0.000	0.000
47	A	86	VAL	0	0.036	0.029	64.703	0.215	0.215	0.000	0.000	0.000	0.000
48	A	87	GLU	-1	-0.795	-0.880	67.048	-8.906	-8.906	0.000	0.000	0.000	0.000
49	A	88	ARG	1	0.903	0.966	67.184	9.488	9.488	0.000	0.000	0.000	0.000
50	A	89	ALA	0	0.037	0.024	69.583	0.174	0.174	0.000	0.000	0.000	0.000
51	A	90	LYS	1	0.866	0.902	69.781	9.175	9.175	0.000	0.000	0.000	0.000
52	A	91	SER	0	-0.079	-0.042	72.708	0.190	0.190	0.000	0.000	0.000	0.000
53	A	92	LYS	1	0.887	0.929	73.933	8.520	8.520	0.000	0.000	0.000	0.000
54	A	93	LYS	1	0.855	0.942	75.736	8.304	8.304	0.000	0.000	0.000	0.000
55	A	94	ARG	1	0.979	0.983	74.089	8.525	8.525	0.000	0.000	0.000	0.000
56	A	95	GLY	0	0.031	0.014	71.501	-0.073	-0.073	0.000	0.000	0.000	0.000
57	A	96	VAL	0	0.013	0.006	69.739	-0.122	-0.122	0.000	0.000	0.000	0.000
58	A	97	ASP	-1	-0.892	-0.915	68.701	-8.906	-8.906	0.000	0.000	0.000	0.000
59	A	98	THR	0	0.013	0.002	66.413	-0.128	-0.128	0.000	0.000	0.000	0.000
60	A	99	ALA	0	0.021	0.014	64.812	-0.161	-0.161	0.000	0.000	0.000	0.000
61	A	100	THR	0	-0.020	-0.034	63.998	-0.144	-0.144	0.000	0.000	0.000	0.000
62	A	101	GLU	-1	-0.952	-0.981	63.077	-9.649	-9.649	0.000	0.000	0.000	0.000
63	A	102	ALA	0	0.010	0.017	60.364	-0.188	-0.188	0.000	0.000	0.000	0.000
64	A	103	ALA	0	0.019	0.006	59.202	-0.220	-0.220	0.000	0.000	0.000	0.000
65	A	104	ALA	0	-0.012	-0.007	58.973	-0.187	-0.187	0.000	0.000	0.000	0.000
66	A	105	ARG	1	0.931	0.967	55.052	10.812	10.812	0.000	0.000	0.000	0.000
67	A	106	ALA	0	0.081	0.039	54.892	-0.246	-0.246	0.000	0.000	0.000	0.000
68	A	107	ALA	0	-0.023	-0.016	54.269	-0.232	-0.232	0.000	0.000	0.000	0.000
69	A	108	ALA	0	-0.034	-0.022	54.214	-0.185	-0.185	0.000	0.000	0.000	0.000
70	A	109	ALA	0	-0.024	0.000	50.828	-0.223	-0.223	0.000	0.000	0.000	0.000
71	A	110	ALA	0	0.058	0.018	49.654	-0.287	-0.287	0.000	0.000	0.000	0.000
72	A	111	GLN	0	-0.040	-0.022	49.693	-0.361	-0.361	0.000	0.000	0.000	0.000
73	A	112	ARG	1	0.830	0.919	47.081	12.095	12.095	0.000	0.000	0.000	0.000
74	A	113	ALA	0	0.055	0.028	45.404	-0.322	-0.322	0.000	0.000	0.000	0.000
75	A	114	GLU	-1	-0.848	-0.936	44.896	-13.175	-13.175	0.000	0.000	0.000	0.000
76	A	115	THR	0	-0.082	-0.042	44.584	-0.138	-0.138	0.000	0.000	0.000	0.000
77	A	116	VAL	0	0.006	0.005	39.980	-0.276	-0.276	0.000	0.000	0.000	0.000
78	A	117	VAL	0	-0.006	0.005	40.687	-0.463	-0.463	0.000	0.000	0.000	0.000
79	A	118	SER	0	-0.061	-0.034	41.253	-0.346	-0.346	0.000	0.000	0.000	0.000
80	A	119	ASP	-1	-0.868	-0.937	38.993	-14.989	-14.989	0.000	0.000	0.000	0.000
81	A	120	ALA	0	0.036	0.021	36.372	-0.439	-0.439	0.000	0.000	0.000	0.000
82	A	121	ARG	1	0.907	0.951	35.611	14.090	14.090	0.000	0.000	0.000	0.000
83	A	122	LYS	1	0.845	0.943	36.081	14.460	14.460	0.000	0.000	0.000	0.000
84	A	123	HIS	1	0.876	0.906	32.764	16.512	16.512	0.000	0.000	0.000	0.000
85	A	124	ALA	0	0.036	0.025	31.402	-0.658	-0.658	0.000	0.000	0.000	0.000
86	A	125	ALA	0	-0.009	0.015	30.873	-0.584	-0.584	0.000	0.000	0.000	0.000
87	A	126	ASP	-1	-0.908	-0.960	30.877	-18.232	-18.232	0.000	0.000	0.000	0.000
88	A	127	LEU	0	-0.025	-0.007	24.955	-0.680	-0.680	0.000	0.000	0.000	0.000
89	A	128	THR	0	-0.022	-0.013	26.133	-0.854	-0.854	0.000	0.000	0.000	0.000
90	A	129	ALA	0	-0.031	-0.014	26.394	-0.630	-0.630	0.000	0.000	0.000	0.000
91	A	130	ALA	0	-0.016	-0.006	25.522	-0.511	-0.511	0.000	0.000	0.000	0.000
92	A	131	SER	0	-0.028	-0.032	21.966	-0.941	-0.941	0.000	0.000	0.000	0.000
93	A	132	LYS	1	0.898	0.942	21.273	21.345	21.345	0.000	0.000	0.000	0.000
94	A	133	ASP	-1	-0.843	-0.924	21.306	-25.057	-25.057	0.000	0.000	0.000	0.000
95	A	134	ALA	0	-0.020	0.005	17.844	-1.516	-1.516	0.000	0.000	0.000	0.000
96	A	135	ILE	0	0.005	0.018	16.635	-2.322	-2.322	0.000	0.000	0.000	0.000
97	A	136	GLU	-1	-0.877	-0.920	17.024	-26.076	-26.076	0.000	0.000	0.000	0.000
98	A	137	THR	0	-0.010	-0.017	14.192	-1.060	-1.060	0.000	0.000	0.000	0.000
99	A	138	THR	0	-0.028	-0.024	11.684	-3.213	-3.213	0.000	0.000	0.000	0.000
100	A	139	ASP	-1	-0.809	-0.907	12.346	-35.779	-35.779	0.000	0.000	0.000	0.000
101	A	140	GLU	-1	-0.904	-0.934	14.321	-33.961	-33.961	0.000	0.000	0.000	0.000
102	A	141	SER	0	-0.013	-0.021	9.426	-1.766	-1.766	0.000	0.000	0.000	0.000
103	A	142	LEU	0	-0.007	-0.001	8.809	-4.052	-4.052	0.000	0.000	0.000	0.000
104	A	143	ARG	1	0.882	0.925	10.758	31.079	31.079	0.000	0.000	0.000	0.000
105	A	144	LEU	0	0.012	0.020	11.285	0.070	0.070	0.000	0.000	0.000	0.000
106	A	145	LEU	0	-0.012	-0.016	5.196	-2.150	-2.150	0.000	0.000	0.000	0.000
107	A	146	ALA	0	-0.052	-0.024	8.825	-1.564	-1.564	0.000	0.000	0.000	0.000
108	A	147	THR	0	-0.087	-0.051	11.599	1.847	1.847	0.000	0.000	0.000	0.000
109	A	148	CYS	0	-0.012	0.020	8.711	1.685	1.685	0.000	0.000	0.000	0.000
110	A	149	GLU	-1	-0.946	-0.956	11.460	-39.601	-39.601	0.000	0.000	0.000	0.000
111	A	151	ALA	0	-0.011	-0.009	6.773	-1.542	-1.542	0.000	0.000	0.000	0.000
113	A	153	GLU	-1	-0.884	-0.946	7.733	-41.606	-41.606	0.000	0.000	0.000	0.000
114	A	154	PRO	0	-0.003	-0.006	6.938	2.549	2.549	0.000	0.000	0.000	0.000
116	A	156	ARG	1	0.902	0.949	6.164	50.496	50.496	0.000	0.000	0.000	0.000
117	A	157	THR	0	-0.046	-0.038	9.696	5.137	5.137	0.000	0.000	0.000	0.000
118	A	158	ALA	0	-0.033	-0.019	7.650	3.604	3.604	0.000	0.000	0.000	0.000
119	A	159	ALA	0	0.041	0.026	8.189	2.752	2.752	0.000	0.000	0.000	0.000
120	A	160	LYS	1	0.955	0.974	10.001	38.357	38.357	0.000	0.000	0.000	0.000
121	A	161	LYS	0	-0.042	0.009	12.967	3.849	3.849	0.000	0.000	0.000	0.000
122	A	163	THR	0	0.013	0.009	14.140	1.133	1.133	0.000	0.000	0.000	0.000
123	A	164	GLY	0	0.026	0.007	17.854	-0.318	-0.318	0.000	0.000	0.000	0.000
124	A	165	ALA	0	0.019	0.012	18.974	-1.337	-1.337	0.000	0.000	0.000	0.000
125	A	166	ALA	0	-0.011	-0.002	19.598	-0.065	-0.065	0.000	0.000	0.000	0.000
126	A	167	ALA	0	-0.010	-0.006	21.255	1.027	1.027	0.000	0.000	0.000	0.000
127	A	168	GLU	-1	-0.982	-1.002	23.731	-21.660	-21.660	0.000	0.000	0.000	0.000
128	A	169	VAL	0	-0.015	0.013	22.025	-0.200	-0.200	0.000	0.000	0.000	0.000
129	A	170	THR	0	0.008	-0.002	23.673	0.962	0.962	0.000	0.000	0.000	0.000
130	A	171	SER	0	-0.070	-0.084	23.398	-1.226	-1.226	0.000	0.000	0.000	0.000
131	A	172	LYS	1	0.998	0.999	22.990	21.761	21.761	0.000	0.000	0.000	0.000
132	A	173	SER	0	-0.019	-0.011	20.612	-0.564	-0.564	0.000	0.000	0.000	0.000
133	A	174	LEU	0	0.018	0.008	18.771	-1.700	-1.700	0.000	0.000	0.000	0.000
134	A	175	GLU	-1	-0.860	-0.943	18.115	-25.861	-25.861	0.000	0.000	0.000	0.000
135	A	176	SER	0	-0.011	-0.025	17.809	-1.027	-1.027	0.000	0.000	0.000	0.000
136	A	177	ALA	0	-0.015	0.003	14.543	-1.793	-1.793	0.000	0.000	0.000	0.000
137	A	178	PHE	0	-0.002	-0.005	13.202	-2.690	-2.690	0.000	0.000	0.000	0.000
138	A	179	ASP	-1	-0.857	-0.909	13.798	-32.573	-32.573	0.000	0.000	0.000	0.000
139	A	180	ALA	0	0.029	0.016	11.823	-1.704	-1.704	0.000	0.000	0.000	0.000
140	A	181	LEU	0	-0.025	-0.030	7.649	-4.113	-4.113	0.000	0.000	0.000	0.000
141	A	182	ALA	0	-0.018	-0.004	9.327	-3.379	-3.379	0.000	0.000	0.000	0.000
142	A	183	GLU	-1	-0.950	-0.982	11.683	-38.283	-38.283	0.000	0.000	0.000	0.000
143	A	184	LEU	0	-0.046	-0.015	5.799	-2.989	-2.989	0.000	0.000	0.000	0.000
144	A	185	LEU	0	-0.062	-0.022	5.363	-7.388	-7.388	0.000	0.000	0.000	0.000
145	A	186	PRO	0	0.033	0.006	8.779	4.384	4.384	0.000	0.000	0.000	0.000
146	A	187	ASP	-1	-0.930	-0.962	11.931	-40.836	-40.836	0.000	0.000	0.000	0.000
147	A	188	GLY	0	-0.024	-0.008	12.233	2.136	2.136	0.000	0.000	0.000	0.000
148	A	189	ALA	0	-0.019	-0.006	13.369	1.133	1.133	0.000	0.000	0.000	0.000
149	A	190	ASP	-1	-0.890	-0.952	14.183	-29.274	-29.274	0.000	0.000	0.000	0.000
150	A	191	ASP	-1	-0.872	-0.940	15.971	-31.273	-31.273	0.000	0.000	0.000	0.000
151	A	192	ILE	0	-0.025	-0.001	10.593	0.770	0.770	0.000	0.000	0.000	0.000
152	A	193	ARG	1	0.881	0.927	14.874	34.652	34.652	0.000	0.000	0.000	0.000
153	A	194	GLU	-1	-0.928	-0.968	17.584	-24.024	-24.024	0.000	0.000	0.000	0.000
154	A	195	HIS	1	0.758	0.871	16.683	32.930	32.930	0.000	0.000	0.000	0.000
155	A	196	GLY	0	0.045	0.026	18.124	0.500	0.500	0.000	0.000	0.000	0.000
156	A	197	ALA	0	0.008	0.004	19.119	1.286	1.286	0.000	0.000	0.000	0.000
157	A	198	VAL	0	-0.017	-0.003	22.560	1.343	1.343	0.000	0.000	0.000	0.000
158	A	199	PHE	0	0.037	0.003	19.089	1.116	1.116	0.000	0.000	0.000	0.000
159	A	200	VAL	0	-0.016	0.000	21.405	0.996	0.996	0.000	0.000	0.000	0.000
160	A	201	LYS	1	0.959	0.983	24.129	20.018	20.018	0.000	0.000	0.000	0.000
161	A	202	GLY	0	0.021	0.018	26.868	0.900	0.900	0.000	0.000	0.000	0.000
162	A	203	LEU	0	0.007	0.004	24.696	0.742	0.742	0.000	0.000	0.000	0.000
163	A	204	LYS	1	0.887	0.939	25.589	23.143	23.143	0.000	0.000	0.000	0.000
164	A	205	SER	0	-0.090	-0.045	29.648	0.829	0.829	0.000	0.000	0.000	0.000
165	A	206	LEU	0	-0.004	0.009	29.647	0.557	0.557	0.000	0.000	0.000	0.000
166	A	207	GLU	-1	-0.793	-0.879	28.110	-20.649	-20.649	0.000	0.000	0.000	0.000
167	A	208	ASP	-1	-0.875	-0.926	32.602	-15.910	-15.910	0.000	0.000	0.000	0.000
168	A	209	ASP	-1	-0.778	-0.871	35.525	-16.278	-16.278	0.000	0.000	0.000	0.000
169	A	210	VAL	0	0.000	-0.008	34.651	0.503	0.503	0.000	0.000	0.000	0.000
170	A	211	ARG	1	0.822	0.915	32.930	17.716	17.716	0.000	0.000	0.000	0.000
171	A	212	THR	0	-0.004	0.000	38.803	0.508	0.508	0.000	0.000	0.000	0.000
172	A	213	ALA	0	0.006	-0.006	40.772	0.428	0.428	0.000	0.000	0.000	0.000
173	A	214	GLY	0	0.005	0.012	41.403	0.324	0.324	0.000	0.000	0.000	0.000
174	A	215	GLU	-1	-0.911	-0.964	42.786	-13.049	-13.049	0.000	0.000	0.000	0.000
175	A	216	ALA	0	-0.031	-0.010	44.948	0.355	0.355	0.000	0.000	0.000	0.000
176	A	217	LYS	1	0.844	0.916	43.774	14.178	14.178	0.000	0.000	0.000	0.000
177	A	218	TYR	0	-0.014	-0.002	46.644	0.411	0.411	0.000	0.000	0.000	0.000
178	A	219	GLU	-1	-0.865	-0.935	48.510	-12.021	-12.021	0.000	0.000	0.000	0.000
179	A	220	ALA	0	-0.030	-0.023	50.638	0.291	0.291	0.000	0.000	0.000	0.000
180	A	221	GLU	-1	-0.953	-0.987	49.541	-12.221	-12.221	0.000	0.000	0.000	0.000
181	A	222	LYS	1	0.854	0.939	51.764	12.022	12.022	0.000	0.000	0.000	0.000
182	A	223	ALA	0	-0.097	-0.038	54.328	0.185	0.185	0.000	0.000	0.000	0.000
183	A	224	GLU	-2	-1.825	-1.888	56.734	-21.107	-21.107	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:40:LYS)