FMO DATABASE

FMODB ID: N6K2Q

Calculation Name: 4V6W-A-Other549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4V6W

Chain ID: A

ChEMBL ID:

UniProt ID: P13060

Base Structure: ElectronMicroscopy

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks	Original chain id is "AB", which converted from A;

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	220
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2581725.170537
FMO2-HF: Nuclear repulsion	2492175.184649
FMO2-HF: Total energy	-89549.985887
FMO2-MP2: Total energy	-89811.08848

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:17:GLY)

Summations of interaction energy for fragment #1(A:17:GLY)

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.
174.655	175.945	-0.01	-0.564	-0.715	-0.003

Interaction energy analysis for fragmet #1(A:17:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.909 / q_NPA : 0.940

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	19	LYS	1	1.035	1.016	3.829	40.102	41.392	-0.010	-0.564	-0.715	-0.003
4	A	20	LYS	1	0.950	0.977	6.452	24.913	24.913	0.000	0.000	0.000	0.000
5	A	21	VAL	0	-0.005	-0.011	9.636	0.790	0.790	0.000	0.000	0.000	0.000
6	A	22	VAL	0	0.101	0.054	12.677	-0.439	-0.439	0.000	0.000	0.000	0.000
7	A	23	ASP	-1	-0.847	-0.909	14.849	-15.614	-15.614	0.000	0.000	0.000	0.000
8	A	24	PRO	0	-0.075	-0.040	14.508	-0.054	-0.054	0.000	0.000	0.000	0.000
9	A	25	PHE	0	0.093	0.023	16.462	0.016	0.016	0.000	0.000	0.000	0.000
10	A	26	SER	0	0.071	0.053	19.980	0.635	0.635	0.000	0.000	0.000	0.000
11	A	27	ARG	1	0.817	0.897	13.272	20.792	20.792	0.000	0.000	0.000	0.000
12	A	28	LYS	1	0.785	0.892	15.680	18.000	18.000	0.000	0.000	0.000	0.000
13	A	29	ASP	-1	-0.797	-0.905	21.312	-12.270	-12.270	0.000	0.000	0.000	0.000
14	A	30	TRP	0	0.028	0.021	24.295	0.227	0.227	0.000	0.000	0.000	0.000
15	A	31	TYR	0	0.017	0.008	27.377	0.018	0.018	0.000	0.000	0.000	0.000
16	A	32	ASP	-1	-0.774	-0.843	29.683	-8.846	-8.846	0.000	0.000	0.000	0.000
17	A	33	VAL	0	-0.047	-0.019	31.162	-0.115	-0.115	0.000	0.000	0.000	0.000
18	A	34	LYS	1	0.890	0.933	33.918	9.035	9.035	0.000	0.000	0.000	0.000
19	A	35	ALA	0	0.038	0.029	36.847	-0.197	-0.197	0.000	0.000	0.000	0.000
20	A	36	PRO	0	0.023	0.005	39.576	0.053	0.053	0.000	0.000	0.000	0.000
21	A	37	ASN	0	0.016	-0.001	42.017	0.053	0.053	0.000	0.000	0.000	0.000
22	A	38	MET	0	-0.061	-0.019	45.334	0.084	0.084	0.000	0.000	0.000	0.000
23	A	39	PHE	0	-0.019	-0.020	44.972	0.021	0.021	0.000	0.000	0.000	0.000
24	A	40	GLN	0	0.031	0.022	46.237	0.101	0.101	0.000	0.000	0.000	0.000
25	A	41	THR	0	-0.034	0.009	42.185	-0.021	-0.021	0.000	0.000	0.000	0.000
26	A	42	ARG	1	0.880	0.929	40.667	7.541	7.541	0.000	0.000	0.000	0.000
27	A	43	GLN	0	-0.072	-0.032	37.947	-0.048	-0.048	0.000	0.000	0.000	0.000
28	A	44	ILE	0	0.014	-0.011	35.897	0.163	0.163	0.000	0.000	0.000	0.000
29	A	45	GLY	0	0.014	0.014	34.612	-0.102	-0.102	0.000	0.000	0.000	0.000
30	A	46	LYS	1	0.894	0.941	31.808	9.042	9.042	0.000	0.000	0.000	0.000
31	A	47	THR	0	-0.023	-0.008	27.509	-0.187	-0.187	0.000	0.000	0.000	0.000
32	A	48	LEU	0	0.018	0.014	24.249	-0.063	-0.063	0.000	0.000	0.000	0.000
33	A	49	VAL	0	0.042	0.030	22.807	-0.574	-0.574	0.000	0.000	0.000	0.000
34	A	50	ASN	0	-0.071	-0.060	17.514	-1.332	-1.332	0.000	0.000	0.000	0.000
35	A	51	ARG	1	0.957	0.988	19.570	14.656	14.656	0.000	0.000	0.000	0.000
36	A	52	THR	0	0.040	0.022	18.710	-0.894	-0.894	0.000	0.000	0.000	0.000
37	A	53	GLN	0	-0.030	-0.013	12.652	-0.336	-0.336	0.000	0.000	0.000	0.000
38	A	54	GLY	0	0.097	0.051	17.451	0.344	0.344	0.000	0.000	0.000	0.000
39	A	55	GLN	0	0.018	0.006	9.960	1.198	1.198	0.000	0.000	0.000	0.000
40	A	56	ARG	1	0.827	0.911	12.593	20.741	20.741	0.000	0.000	0.000	0.000
41	A	57	ILE	0	0.122	0.074	16.428	0.520	0.520	0.000	0.000	0.000	0.000
42	A	58	ALA	0	-0.025	-0.027	19.960	0.162	0.162	0.000	0.000	0.000	0.000
43	A	59	SER	0	0.058	0.032	21.358	0.191	0.191	0.000	0.000	0.000	0.000
44	A	60	ASP	-1	-0.790	-0.891	21.847	-12.902	-12.902	0.000	0.000	0.000	0.000
45	A	61	TYR	0	-0.148	-0.092	16.069	-0.439	-0.439	0.000	0.000	0.000	0.000
46	A	62	LEU	0	0.004	0.004	21.971	0.005	0.005	0.000	0.000	0.000	0.000
47	A	63	LYS	1	0.913	0.960	25.697	10.981	10.981	0.000	0.000	0.000	0.000
48	A	64	GLY	0	-0.055	-0.016	25.898	0.338	0.338	0.000	0.000	0.000	0.000
49	A	65	ARG	1	0.852	0.947	20.950	13.804	13.804	0.000	0.000	0.000	0.000
50	A	66	VAL	0	0.006	-0.007	27.908	0.337	0.337	0.000	0.000	0.000	0.000
51	A	67	PHE	0	0.005	0.007	30.342	-0.296	-0.296	0.000	0.000	0.000	0.000
52	A	68	GLU	-1	-0.847	-0.914	32.650	-8.508	-8.508	0.000	0.000	0.000	0.000
53	A	69	VAL	0	0.022	0.019	35.755	-0.138	-0.138	0.000	0.000	0.000	0.000
54	A	70	SER	0	0.000	0.000	38.500	0.121	0.121	0.000	0.000	0.000	0.000
55	A	71	LEU	0	-0.008	-0.012	42.234	-0.031	-0.031	0.000	0.000	0.000	0.000
56	A	72	ALA	0	0.024	0.014	44.370	0.093	0.093	0.000	0.000	0.000	0.000
57	A	73	ASP	-1	-0.865	-0.933	42.476	-7.255	-7.255	0.000	0.000	0.000	0.000
58	A	74	LEU	0	-0.056	-0.029	40.578	0.003	0.003	0.000	0.000	0.000	0.000
59	A	75	GLN	0	-0.040	-0.038	43.828	0.105	0.105	0.000	0.000	0.000	0.000
60	A	76	LYS	1	0.942	0.973	45.731	7.007	7.007	0.000	0.000	0.000	0.000
61	A	77	ASP	-1	-0.825	-0.911	48.105	-6.022	-6.022	0.000	0.000	0.000	0.000
62	A	78	ILE	0	-0.007	-0.010	50.365	-0.075	-0.075	0.000	0.000	0.000	0.000
63	A	79	ASP	-1	-0.906	-0.942	52.272	-5.811	-5.811	0.000	0.000	0.000	0.000
64	A	80	PRO	0	-0.023	0.001	49.120	0.021	0.021	0.000	0.000	0.000	0.000
65	A	81	GLU	-1	-0.822	-0.910	51.321	-5.799	-5.799	0.000	0.000	0.000	0.000
66	A	82	ARG	1	0.782	0.872	48.598	6.052	6.052	0.000	0.000	0.000	0.000
67	A	83	SER	0	-0.008	-0.003	47.244	-0.161	-0.161	0.000	0.000	0.000	0.000
68	A	84	PHE	0	-0.001	-0.001	45.690	-0.232	-0.232	0.000	0.000	0.000	0.000
69	A	85	ARG	1	0.824	0.899	45.117	6.240	6.240	0.000	0.000	0.000	0.000
70	A	86	LYS	1	0.879	0.936	37.383	8.232	8.232	0.000	0.000	0.000	0.000
71	A	87	PHE	0	0.024	0.000	40.932	0.062	0.062	0.000	0.000	0.000	0.000
72	A	88	ARG	1	0.860	0.934	32.907	8.893	8.893	0.000	0.000	0.000	0.000
73	A	89	LEU	0	0.010	0.014	35.429	0.148	0.148	0.000	0.000	0.000	0.000
74	A	90	ILE	0	-0.027	-0.028	31.743	-0.316	-0.316	0.000	0.000	0.000	0.000
75	A	91	ALA	0	0.012	0.013	29.887	0.264	0.264	0.000	0.000	0.000	0.000
76	A	92	GLU	-1	-0.844	-0.908	30.768	-9.108	-9.108	0.000	0.000	0.000	0.000
77	A	93	ASP	-1	-0.812	-0.929	31.282	-10.106	-10.106	0.000	0.000	0.000	0.000
78	A	94	VAL	0	-0.066	-0.034	27.367	-0.030	-0.030	0.000	0.000	0.000	0.000
79	A	95	GLN	0	0.010	0.009	30.677	-0.171	-0.171	0.000	0.000	0.000	0.000
80	A	96	ASP	-1	-0.864	-0.936	31.409	-9.766	-9.766	0.000	0.000	0.000	0.000
81	A	97	ARG	1	0.837	0.906	26.822	11.665	11.665	0.000	0.000	0.000	0.000
82	A	98	ASN	0	-0.002	-0.003	32.100	0.320	0.320	0.000	0.000	0.000	0.000
83	A	99	VAL	0	-0.012	-0.010	29.792	-0.264	-0.264	0.000	0.000	0.000	0.000
84	A	100	LEU	0	-0.005	0.012	33.116	0.122	0.122	0.000	0.000	0.000	0.000
85	A	101	CYS	0	-0.066	-0.026	34.601	0.048	0.048	0.000	0.000	0.000	0.000
86	A	102	ASN	0	0.059	0.039	36.132	0.450	0.450	0.000	0.000	0.000	0.000
87	A	103	PHE	0	0.022	-0.003	37.646	-0.178	-0.178	0.000	0.000	0.000	0.000
88	A	104	HIS	0	-0.016	-0.014	33.864	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	105	GLY	0	0.020	-0.011	37.929	0.001	0.001	0.000	0.000	0.000	0.000
90	A	106	MET	0	-0.037	-0.001	40.405	0.007	0.007	0.000	0.000	0.000	0.000
91	A	107	ASP	-1	-0.906	-0.953	39.283	-7.937	-7.937	0.000	0.000	0.000	0.000
92	A	108	LEU	0	-0.019	-0.015	42.767	0.132	0.132	0.000	0.000	0.000	0.000
93	A	109	THR	0	-0.047	-0.024	42.947	-0.202	-0.202	0.000	0.000	0.000	0.000
94	A	110	THR	0	-0.015	-0.016	42.327	0.228	0.228	0.000	0.000	0.000	0.000
95	A	111	ASP	-1	-0.781	-0.885	44.519	-7.013	-7.013	0.000	0.000	0.000	0.000
96	A	112	LYS	1	0.835	0.941	47.096	6.259	6.259	0.000	0.000	0.000	0.000
97	A	113	TYR	0	0.021	0.010	47.671	0.147	0.147	0.000	0.000	0.000	0.000
98	A	114	ARG	1	0.964	0.964	44.973	6.931	6.931	0.000	0.000	0.000	0.000
99	A	115	SER	0	-0.049	-0.040	49.924	0.139	0.139	0.000	0.000	0.000	0.000
100	A	116	MET	0	0.083	0.047	52.484	0.174	0.174	0.000	0.000	0.000	0.000
101	A	117	VAL	0	-0.041	0.015	51.414	0.129	0.129	0.000	0.000	0.000	0.000
102	A	118	LYS	1	0.909	0.942	54.082	5.761	5.761	0.000	0.000	0.000	0.000
103	A	119	LYS	1	0.908	0.943	57.110	5.394	5.394	0.000	0.000	0.000	0.000
104	A	120	TRP	0	0.041	0.030	58.899	0.004	0.004	0.000	0.000	0.000	0.000
105	A	121	GLN	0	0.088	0.043	58.532	0.061	0.061	0.000	0.000	0.000	0.000
106	A	122	THR	0	0.017	0.019	60.397	-0.032	-0.032	0.000	0.000	0.000	0.000
107	A	123	LEU	0	0.005	0.032	52.943	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	124	ILE	0	-0.012	-0.012	56.772	0.034	0.034	0.000	0.000	0.000	0.000
109	A	125	GLU	-1	-0.817	-0.882	49.911	-6.517	-6.517	0.000	0.000	0.000	0.000
110	A	126	ALA	0	-0.031	-0.032	52.973	0.108	0.108	0.000	0.000	0.000	0.000
111	A	127	ILE	0	-0.028	-0.010	47.823	-0.134	-0.134	0.000	0.000	0.000	0.000
112	A	128	VAL	0	0.061	0.037	49.978	0.136	0.136	0.000	0.000	0.000	0.000
113	A	129	GLU	-1	-0.851	-0.915	45.258	-7.309	-7.309	0.000	0.000	0.000	0.000
114	A	130	ALA	0	0.045	0.022	48.321	0.145	0.145	0.000	0.000	0.000	0.000
115	A	131	LYS	1	0.868	0.940	46.299	6.623	6.623	0.000	0.000	0.000	0.000
116	A	132	THR	0	0.007	-0.002	46.359	0.110	0.110	0.000	0.000	0.000	0.000
117	A	133	VAL	0	0.037	0.012	48.758	0.010	0.010	0.000	0.000	0.000	0.000
118	A	134	ASP	-1	-0.768	-0.852	44.603	-6.958	-6.958	0.000	0.000	0.000	0.000
119	A	135	GLY	0	-0.044	-0.053	43.527	0.041	0.041	0.000	0.000	0.000	0.000
120	A	136	TYR	0	0.026	0.010	39.118	-0.292	-0.292	0.000	0.000	0.000	0.000
121	A	137	LEU	0	-0.016	-0.004	42.732	0.178	0.178	0.000	0.000	0.000	0.000
122	A	138	LEU	0	-0.028	-0.012	42.946	-0.225	-0.225	0.000	0.000	0.000	0.000
123	A	139	ARG	1	0.838	0.904	41.567	7.571	7.571	0.000	0.000	0.000	0.000
124	A	140	VAL	0	0.016	0.004	45.093	-0.146	-0.146	0.000	0.000	0.000	0.000
125	A	141	PHE	0	-0.047	-0.028	43.731	0.069	0.069	0.000	0.000	0.000	0.000
126	A	142	CYS	0	0.038	0.029	48.720	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	143	ILE	0	-0.060	-0.030	51.190	-0.023	-0.023	0.000	0.000	0.000	0.000
128	A	144	GLY	0	0.055	0.021	53.309	0.036	0.036	0.000	0.000	0.000	0.000
129	A	145	PHE	0	-0.022	-0.008	52.366	-0.026	-0.026	0.000	0.000	0.000	0.000
130	A	146	THR	0	-0.030	-0.042	58.019	0.090	0.090	0.000	0.000	0.000	0.000
131	A	147	ALA	0	-0.013	-0.001	61.837	-0.028	-0.028	0.000	0.000	0.000	0.000
132	A	148	LYS	1	0.838	0.925	63.622	5.046	5.046	0.000	0.000	0.000	0.000
133	A	149	ASP	-1	-0.834	-0.924	67.779	-4.454	-4.454	0.000	0.000	0.000	0.000
134	A	150	GLN	0	0.003	-0.006	71.023	0.031	0.031	0.000	0.000	0.000	0.000
135	A	151	GLN	0	0.000	0.002	72.827	0.062	0.062	0.000	0.000	0.000	0.000
136	A	152	SER	0	-0.027	-0.002	71.139	0.061	0.061	0.000	0.000	0.000	0.000
137	A	153	GLN	0	0.025	0.011	72.334	-0.045	-0.045	0.000	0.000	0.000	0.000
138	A	154	ARG	1	0.816	0.893	69.294	4.611	4.611	0.000	0.000	0.000	0.000
139	A	155	LYS	1	0.987	0.983	67.408	4.622	4.622	0.000	0.000	0.000	0.000
140	A	156	THR	0	-0.077	-0.069	65.722	-0.085	-0.085	0.000	0.000	0.000	0.000
141	A	157	CYS	-1	-0.790	-0.816	65.725	-4.784	-4.784	0.000	0.000	0.000	0.000
142	A	158	TYR	0	-0.003	-0.013	60.932	-0.108	-0.108	0.000	0.000	0.000	0.000
143	A	159	ALA	0	0.028	0.025	64.498	0.094	0.094	0.000	0.000	0.000	0.000
144	A	160	GLN	0	0.046	0.018	66.211	-0.066	-0.066	0.000	0.000	0.000	0.000
145	A	161	GLN	0	0.009	-0.003	61.751	-0.045	-0.045	0.000	0.000	0.000	0.000
146	A	162	SER	0	0.011	0.002	64.536	-0.078	-0.078	0.000	0.000	0.000	0.000
147	A	163	GLN	0	0.067	0.033	66.156	-0.031	-0.031	0.000	0.000	0.000	0.000
148	A	164	VAL	0	0.073	0.034	60.115	-0.035	-0.035	0.000	0.000	0.000	0.000
149	A	165	ARG	1	0.877	0.952	61.139	4.954	4.954	0.000	0.000	0.000	0.000
150	A	166	LYS	1	1.003	1.007	62.149	4.593	4.593	0.000	0.000	0.000	0.000
151	A	167	ILE	0	0.023	0.012	60.321	-0.015	-0.015	0.000	0.000	0.000	0.000
152	A	168	ARG	1	0.914	0.946	56.783	5.489	5.489	0.000	0.000	0.000	0.000
153	A	169	ALA	0	0.006	0.008	58.481	-0.081	-0.081	0.000	0.000	0.000	0.000
154	A	170	ARG	1	0.937	0.963	60.392	4.877	4.877	0.000	0.000	0.000	0.000
155	A	171	MET	0	-0.056	-0.019	56.440	-0.045	-0.045	0.000	0.000	0.000	0.000
156	A	172	THR	0	-0.018	-0.017	54.520	-0.063	-0.063	0.000	0.000	0.000	0.000
157	A	173	ASP	-1	-0.890	-0.931	56.599	-5.292	-5.292	0.000	0.000	0.000	0.000
158	A	174	ILE	0	0.012	0.015	57.885	-0.026	-0.026	0.000	0.000	0.000	0.000
159	A	175	ILE	0	-0.014	-0.015	51.575	-0.060	-0.060	0.000	0.000	0.000	0.000
160	A	176	THR	0	-0.039	-0.041	54.065	-0.083	-0.083	0.000	0.000	0.000	0.000
161	A	177	ASN	0	-0.035	-0.008	55.319	-0.031	-0.031	0.000	0.000	0.000	0.000
162	A	178	GLU	-1	-0.870	-0.923	54.790	-5.731	-5.731	0.000	0.000	0.000	0.000
163	A	179	VAL	0	-0.041	-0.030	49.546	-0.092	-0.092	0.000	0.000	0.000	0.000
164	A	180	SER	0	-0.018	0.002	51.582	-0.124	-0.124	0.000	0.000	0.000	0.000
165	A	181	GLY	0	0.009	0.014	53.324	0.122	0.122	0.000	0.000	0.000	0.000
166	A	182	ALA	0	-0.019	-0.029	52.215	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	183	ASP	-1	-0.795	-0.888	45.397	-7.152	-7.152	0.000	0.000	0.000	0.000
168	A	184	LEU	0	0.010	-0.008	42.102	0.095	0.095	0.000	0.000	0.000	0.000
169	A	185	LYS	1	0.857	0.915	46.233	6.647	6.647	0.000	0.000	0.000	0.000
170	A	186	GLN	0	0.029	0.025	47.710	0.099	0.099	0.000	0.000	0.000	0.000
171	A	187	LEU	0	0.024	0.019	46.821	0.072	0.072	0.000	0.000	0.000	0.000
172	A	188	VAL	0	0.005	-0.016	45.295	0.051	0.051	0.000	0.000	0.000	0.000
173	A	189	ASN	0	0.001	-0.007	48.242	0.028	0.028	0.000	0.000	0.000	0.000
174	A	190	LYS	1	0.858	0.913	51.433	5.859	5.859	0.000	0.000	0.000	0.000
175	A	191	LEU	0	-0.052	-0.036	47.023	0.067	0.067	0.000	0.000	0.000	0.000
176	A	192	ALA	0	-0.019	-0.001	49.800	0.001	0.001	0.000	0.000	0.000	0.000
177	A	193	LEU	0	-0.012	0.001	51.193	0.033	0.033	0.000	0.000	0.000	0.000
178	A	194	ASP	-1	-0.816	-0.896	52.700	-6.030	-6.030	0.000	0.000	0.000	0.000
179	A	195	SER	0	0.054	0.020	54.963	0.123	0.123	0.000	0.000	0.000	0.000
180	A	196	ILE	0	-0.002	0.001	52.610	0.083	0.083	0.000	0.000	0.000	0.000
181	A	197	ALA	0	0.014	0.018	55.398	0.077	0.077	0.000	0.000	0.000	0.000
182	A	198	LYS	1	0.988	0.985	57.229	5.339	5.339	0.000	0.000	0.000	0.000
183	A	199	ASP	-1	-0.862	-0.910	59.851	-5.063	-5.063	0.000	0.000	0.000	0.000
184	A	200	ILE	0	0.013	-0.009	56.870	0.086	0.086	0.000	0.000	0.000	0.000
185	A	201	GLU	-1	-0.909	-0.966	60.349	-5.097	-5.097	0.000	0.000	0.000	0.000
186	A	202	LYS	1	0.859	0.914	62.620	5.164	5.164	0.000	0.000	0.000	0.000
187	A	203	SER	0	-0.038	-0.006	63.180	0.127	0.127	0.000	0.000	0.000	0.000
188	A	204	CYS	0	-0.024	-0.003	62.366	0.041	0.041	0.000	0.000	0.000	0.000
189	A	205	GLN	0	0.040	0.024	64.488	0.045	0.045	0.000	0.000	0.000	0.000
190	A	206	ARG	1	0.925	0.971	67.082	4.795	4.795	0.000	0.000	0.000	0.000
191	A	207	ILE	0	-0.124	-0.049	66.565	0.060	0.060	0.000	0.000	0.000	0.000
192	A	208	TYR	0	0.000	-0.061	63.952	0.004	0.004	0.000	0.000	0.000	0.000
193	A	209	PRO	0	0.050	0.050	66.018	-0.063	-0.063	0.000	0.000	0.000	0.000
194	A	210	LEU	0	-0.012	-0.020	59.771	-0.045	-0.045	0.000	0.000	0.000	0.000
195	A	211	HIS	0	-0.006	-0.007	58.387	0.098	0.098	0.000	0.000	0.000	0.000
196	A	212	ASP	-1	-0.789	-0.898	54.107	-5.976	-5.976	0.000	0.000	0.000	0.000
197	A	213	VAL	0	0.015	0.010	56.017	-0.045	-0.045	0.000	0.000	0.000	0.000
198	A	214	TYR	0	0.003	-0.004	50.968	-0.053	-0.053	0.000	0.000	0.000	0.000
199	A	215	ILE	0	0.045	0.005	49.065	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	216	ARG	1	0.747	0.866	46.825	6.415	6.415	0.000	0.000	0.000	0.000
201	A	217	LYS	1	0.912	0.952	41.609	7.189	7.189	0.000	0.000	0.000	0.000
202	A	218	VAL	0	0.028	0.033	43.622	0.129	0.129	0.000	0.000	0.000	0.000
203	A	219	LYS	1	0.949	0.975	36.560	8.294	8.294	0.000	0.000	0.000	0.000
204	A	220	VAL	0	0.065	0.014	38.878	0.147	0.147	0.000	0.000	0.000	0.000
205	A	221	LEU	0	-0.021	-0.008	36.894	0.012	0.012	0.000	0.000	0.000	0.000
206	A	222	LYS	1	0.938	0.987	37.008	7.457	7.457	0.000	0.000	0.000	0.000
207	A	223	LYS	1	0.867	0.925	34.308	8.992	8.992	0.000	0.000	0.000	0.000
208	A	224	PRO	0	-0.010	0.029	37.052	-0.194	-0.194	0.000	0.000	0.000	0.000
209	A	225	ARG	1	0.941	0.957	35.313	8.658	8.658	0.000	0.000	0.000	0.000
210	A	226	PHE	0	0.010	-0.006	30.445	-0.024	-0.024	0.000	0.000	0.000	0.000
211	A	227	ASP	-1	-0.912	-0.963	36.007	-7.599	-7.599	0.000	0.000	0.000	0.000
212	A	228	VAL	0	0.054	0.020	35.560	0.164	0.164	0.000	0.000	0.000	0.000
213	A	229	SER	0	0.008	0.012	38.631	0.066	0.066	0.000	0.000	0.000	0.000
214	A	230	LYS	1	0.880	0.925	42.320	6.982	6.982	0.000	0.000	0.000	0.000
215	A	231	LEU	0	-0.042	-0.010	35.913	0.065	0.065	0.000	0.000	0.000	0.000
216	A	232	LEU	0	0.014	-0.014	38.247	-0.028	-0.028	0.000	0.000	0.000	0.000
217	A	233	GLU	-1	-0.842	-0.879	41.544	-6.680	-6.680	0.000	0.000	0.000	0.000
218	A	234	LEU	0	-0.066	-0.020	40.053	0.099	0.099	0.000	0.000	0.000	0.000
219	A	235	HIS	0	-0.100	-0.082	38.052	-0.325	-0.325	0.000	0.000	0.000	0.000
220	A	236	GLY	-1	-0.814	-0.870	41.904	-7.476	-7.476	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:17:GLY)