FMO DATABASE

FMODB ID: 4QK7N

Calculation Name: 1J08-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

PDB ID: 1J08

Chain ID: A

ChEMBL ID:

UniProt ID: O57917

Base Structure: X-ray

Registration Date: 2025-10-03

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	223
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2910872.797172
FMO2-HF: Nuclear repulsion	2820766.887965
FMO2-HF: Total energy	-90105.909207
FMO2-MP2: Total energy	-90366.622985

3D Structure

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:GLY)

Summations of interaction energy for fragment #1(A:2: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.
-256.232	-248.381	10.302	-10.067	-8.088	-0.126

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.733 / q_NPA : 0.857

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	ILE	0	0.007	0.019	2.994	12.526	14.078	0.039	-0.716	-0.876	-0.002
4	A	5	SER	0	-0.012	-0.033	3.117	-11.087	-9.974	0.091	-0.582	-0.622	-0.005
8	A	9	LYS	1	0.827	0.904	3.262	58.925	59.081	0.002	-0.045	-0.114	0.000
41	A	43	GLN	0	-0.040	-0.031	2.133	7.163	8.255	1.029	-1.020	-1.101	-0.011
45	A	47	GLU	-1	-0.720	-0.853	1.877	-131.578	-127.640	9.141	-7.704	-5.375	-0.108
5	A	6	GLU	-1	-0.829	-0.937	5.345	-46.064	-46.064	0.000	0.000	0.000	0.000
6	A	7	GLU	-1	-0.986	-0.986	7.227	-19.099	-19.099	0.000	0.000	0.000	0.000
7	A	8	ASP	-1	-0.793	-0.873	7.919	-28.689	-28.689	0.000	0.000	0.000	0.000
9	A	10	ARG	1	0.849	0.950	8.920	25.392	25.392	0.000	0.000	0.000	0.000
10	A	11	ILE	0	0.116	0.058	12.418	1.037	1.037	0.000	0.000	0.000	0.000
11	A	12	ILE	0	0.008	-0.001	9.370	1.062	1.062	0.000	0.000	0.000	0.000
12	A	13	LYS	1	0.853	0.935	11.224	24.862	24.862	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.949	-0.979	14.570	-16.488	-16.488	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.884	-0.922	16.852	-13.955	-13.955	0.000	0.000	0.000	0.000
15	A	16	PHE	0	-0.046	-0.015	15.910	0.757	0.757	0.000	0.000	0.000	0.000
16	A	17	PHE	0	0.025	-0.025	12.339	0.791	0.791	0.000	0.000	0.000	0.000
17	A	18	SER	0	-0.068	-0.034	17.467	0.569	0.569	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.830	0.907	20.114	14.724	14.724	0.000	0.000	0.000	0.000
19	A	20	MET	0	-0.045	-0.002	18.433	0.077	0.077	0.000	0.000	0.000	0.000
20	A	21	VAL	0	-0.049	-0.015	22.231	0.252	0.252	0.000	0.000	0.000	0.000
21	A	22	ASN	0	-0.056	-0.028	25.303	0.225	0.225	0.000	0.000	0.000	0.000
22	A	23	PRO	0	0.036	0.033	21.829	-0.557	-0.557	0.000	0.000	0.000	0.000
23	A	24	VAL	0	-0.027	-0.011	18.941	0.509	0.509	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.873	0.930	18.721	13.727	13.727	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.001	0.007	13.882	0.643	0.643	0.000	0.000	0.000	0.000
26	A	27	ILE	0	-0.001	0.004	17.217	-0.676	-0.676	0.000	0.000	0.000	0.000
27	A	28	VAL	0	-0.005	-0.014	14.673	0.273	0.273	0.000	0.000	0.000	0.000
28	A	29	PHE	0	0.022	0.019	17.960	-0.059	-0.059	0.000	0.000	0.000	0.000
29	A	30	ILE	0	0.028	-0.017	14.818	-0.488	-0.488	0.000	0.000	0.000	0.000
30	A	31	GLY	0	0.047	0.025	19.292	0.589	0.589	0.000	0.000	0.000	0.000
31	A	32	LYS	1	0.859	0.918	20.522	13.134	13.134	0.000	0.000	0.000	0.000
32	A	33	GLU	-1	-0.914	-0.946	22.675	-12.352	-12.352	0.000	0.000	0.000	0.000
33	A	34	HIS	1	0.821	0.881	21.927	12.155	12.155	0.000	0.000	0.000	0.000
34	A	35	CYS	0	0.063	0.053	12.557	-2.289	-2.289	0.000	0.000	0.000	0.000
35	A	36	GLN	0	0.015	0.007	16.948	-0.766	-0.766	0.000	0.000	0.000	0.000
36	A	37	TYR	0	0.000	0.006	13.087	-0.963	-0.963	0.000	0.000	0.000	0.000
37	A	39	ASP	-1	-0.878	-0.939	9.866	-25.321	-25.321	0.000	0.000	0.000	0.000
38	A	40	GLN	0	-0.006	-0.004	7.845	-1.795	-1.795	0.000	0.000	0.000	0.000
39	A	41	LEU	0	0.045	0.018	8.567	-2.297	-2.297	0.000	0.000	0.000	0.000
40	A	42	LYS	1	0.873	0.931	10.448	23.180	23.180	0.000	0.000	0.000	0.000
42	A	44	LEU	0	-0.005	0.005	6.109	-4.127	-4.127	0.000	0.000	0.000	0.000
43	A	45	VAL	0	0.009	-0.002	7.839	0.927	0.927	0.000	0.000	0.000	0.000
44	A	46	GLN	0	-0.050	-0.003	7.343	2.518	2.518	0.000	0.000	0.000	0.000
46	A	48	LEU	0	-0.006	-0.002	6.585	2.019	2.019	0.000	0.000	0.000	0.000
47	A	49	SER	0	0.014	-0.015	9.832	2.889	2.889	0.000	0.000	0.000	0.000
48	A	50	GLU	-1	-0.931	-0.952	6.937	-40.001	-40.001	0.000	0.000	0.000	0.000
49	A	51	LEU	0	-0.122	-0.050	7.910	1.076	1.076	0.000	0.000	0.000	0.000
50	A	52	THR	0	0.024	-0.014	11.661	1.707	1.707	0.000	0.000	0.000	0.000
51	A	53	ASP	-1	-0.841	-0.902	15.459	-15.544	-15.544	0.000	0.000	0.000	0.000
52	A	54	LYS	1	0.856	0.930	18.279	14.861	14.861	0.000	0.000	0.000	0.000
53	A	55	LEU	0	-0.011	-0.002	13.495	0.447	0.447	0.000	0.000	0.000	0.000
54	A	56	SER	0	-0.010	0.005	15.389	-0.469	-0.469	0.000	0.000	0.000	0.000
55	A	57	TYR	0	0.022	-0.002	11.233	-0.112	-0.112	0.000	0.000	0.000	0.000
56	A	58	GLU	-1	-0.859	-0.918	15.593	-14.147	-14.147	0.000	0.000	0.000	0.000
57	A	59	ILE	0	-0.046	-0.015	13.092	-0.213	-0.213	0.000	0.000	0.000	0.000
58	A	60	VAL	0	0.007	0.019	17.028	0.579	0.579	0.000	0.000	0.000	0.000
59	A	61	ASP	-1	-0.844	-0.927	20.687	-14.087	-14.087	0.000	0.000	0.000	0.000
60	A	62	PHE	0	0.022	0.005	22.022	0.776	0.776	0.000	0.000	0.000	0.000
61	A	63	ASP	-1	-0.848	-0.929	24.309	-12.264	-12.264	0.000	0.000	0.000	0.000
62	A	64	THR	0	-0.082	-0.039	25.225	0.613	0.613	0.000	0.000	0.000	0.000
63	A	65	PRO	0	-0.006	-0.013	27.583	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	66	GLU	-1	-0.882	-0.942	27.520	-10.397	-10.397	0.000	0.000	0.000	0.000
65	A	67	GLY	0	0.018	0.005	25.396	-0.081	-0.081	0.000	0.000	0.000	0.000
66	A	68	LYS	1	0.855	0.930	26.144	11.113	11.113	0.000	0.000	0.000	0.000
67	A	69	GLU	-1	-0.807	-0.882	29.017	-9.456	-9.456	0.000	0.000	0.000	0.000
68	A	70	LEU	0	0.004	-0.013	24.378	0.105	0.105	0.000	0.000	0.000	0.000
69	A	71	ALA	0	-0.025	-0.010	26.346	-0.102	-0.102	0.000	0.000	0.000	0.000
70	A	72	GLU	-1	-0.944	-0.966	27.480	-9.101	-9.101	0.000	0.000	0.000	0.000
71	A	73	LYS	1	0.793	0.881	29.508	9.935	9.935	0.000	0.000	0.000	0.000
72	A	74	TYR	0	-0.067	-0.052	25.928	0.004	0.004	0.000	0.000	0.000	0.000
73	A	75	ARG	1	0.811	0.892	27.744	9.906	9.906	0.000	0.000	0.000	0.000
74	A	76	ILE	0	-0.036	-0.007	23.814	-0.144	-0.144	0.000	0.000	0.000	0.000
75	A	77	ASP	-1	-0.763	-0.851	27.205	-10.849	-10.849	0.000	0.000	0.000	0.000
76	A	78	ARG	1	0.804	0.899	25.092	11.402	11.402	0.000	0.000	0.000	0.000
77	A	79	ALA	0	0.004	0.025	21.143	-0.339	-0.339	0.000	0.000	0.000	0.000
78	A	80	PRO	0	0.021	0.008	17.906	0.295	0.295	0.000	0.000	0.000	0.000
79	A	81	ALA	0	0.009	0.008	19.782	0.356	0.356	0.000	0.000	0.000	0.000
80	A	82	THR	0	-0.020	-0.001	16.597	-0.691	-0.691	0.000	0.000	0.000	0.000
81	A	83	THR	0	-0.004	-0.001	19.161	0.517	0.517	0.000	0.000	0.000	0.000
82	A	84	ILE	0	-0.009	-0.003	18.870	-0.623	-0.623	0.000	0.000	0.000	0.000
83	A	85	THR	0	-0.041	-0.026	21.098	0.823	0.823	0.000	0.000	0.000	0.000
84	A	86	GLN	0	-0.005	-0.018	22.523	-0.222	-0.222	0.000	0.000	0.000	0.000
85	A	87	ASP	-1	-0.929	-0.976	23.932	-11.963	-11.963	0.000	0.000	0.000	0.000
86	A	88	GLY	0	0.022	0.031	24.066	0.297	0.297	0.000	0.000	0.000	0.000
87	A	89	LYS	1	0.889	0.967	25.224	10.437	10.437	0.000	0.000	0.000	0.000
88	A	90	ASP	-1	-0.784	-0.903	26.702	-11.792	-11.792	0.000	0.000	0.000	0.000
89	A	91	PHE	0	0.011	-0.021	26.342	0.439	0.439	0.000	0.000	0.000	0.000
90	A	92	GLY	0	0.036	0.034	27.959	0.118	0.118	0.000	0.000	0.000	0.000
91	A	93	VAL	0	-0.026	-0.015	22.477	0.043	0.043	0.000	0.000	0.000	0.000
92	A	94	ARG	1	0.772	0.861	22.384	11.226	11.226	0.000	0.000	0.000	0.000
93	A	95	TYR	0	-0.014	-0.054	18.844	0.142	0.142	0.000	0.000	0.000	0.000
94	A	96	PHE	0	-0.028	-0.005	19.927	-0.470	-0.470	0.000	0.000	0.000	0.000
95	A	97	GLY	0	0.047	0.027	18.193	0.366	0.366	0.000	0.000	0.000	0.000
96	A	98	ILE	0	-0.060	-0.038	11.017	-0.700	-0.700	0.000	0.000	0.000	0.000
97	A	99	PRO	0	-0.008	0.008	13.548	0.819	0.819	0.000	0.000	0.000	0.000
98	A	100	ALA	0	0.015	-0.001	13.386	-1.547	-1.547	0.000	0.000	0.000	0.000
99	A	101	GLY	0	-0.016	-0.017	13.983	1.537	1.537	0.000	0.000	0.000	0.000
100	A	102	HIS	0	0.005	-0.008	15.858	-0.651	-0.651	0.000	0.000	0.000	0.000
101	A	103	GLU	-1	-0.824	-0.937	17.914	-14.708	-14.708	0.000	0.000	0.000	0.000
102	A	104	PHE	0	-0.018	0.005	9.648	-0.410	-0.410	0.000	0.000	0.000	0.000
103	A	105	ALA	0	0.019	0.009	15.005	-0.172	-0.172	0.000	0.000	0.000	0.000
104	A	106	ALA	0	0.038	0.021	17.153	0.341	0.341	0.000	0.000	0.000	0.000
105	A	107	PHE	0	0.038	0.008	13.747	0.328	0.328	0.000	0.000	0.000	0.000
106	A	108	LEU	0	-0.002	-0.001	12.268	0.117	0.117	0.000	0.000	0.000	0.000
107	A	109	GLU	-1	-0.860	-0.927	16.372	-13.477	-13.477	0.000	0.000	0.000	0.000
108	A	110	ASP	-1	-0.756	-0.839	20.119	-13.361	-13.361	0.000	0.000	0.000	0.000
109	A	111	ILE	0	-0.003	0.007	15.301	0.526	0.526	0.000	0.000	0.000	0.000
110	A	112	VAL	0	-0.002	0.006	18.915	0.541	0.541	0.000	0.000	0.000	0.000
111	A	113	ASP	-1	-0.791	-0.888	21.355	-11.888	-11.888	0.000	0.000	0.000	0.000
112	A	114	VAL	0	0.001	0.001	22.774	0.607	0.607	0.000	0.000	0.000	0.000
113	A	115	SER	0	-0.004	-0.004	21.740	0.489	0.489	0.000	0.000	0.000	0.000
114	A	116	LYS	1	0.838	0.914	23.842	12.671	12.671	0.000	0.000	0.000	0.000
115	A	117	GLY	0	0.004	0.011	26.969	0.419	0.419	0.000	0.000	0.000	0.000
116	A	118	ASP	-1	-0.910	-0.963	28.361	-9.385	-9.385	0.000	0.000	0.000	0.000
117	A	119	THR	0	-0.047	-0.036	28.308	-0.408	-0.408	0.000	0.000	0.000	0.000
118	A	120	ASP	-1	-0.831	-0.893	29.481	-10.533	-10.533	0.000	0.000	0.000	0.000
119	A	121	LEU	0	-0.020	0.007	31.610	0.265	0.265	0.000	0.000	0.000	0.000
120	A	122	MET	0	-0.022	-0.012	34.120	0.297	0.297	0.000	0.000	0.000	0.000
121	A	123	GLN	0	-0.008	-0.008	37.815	-0.186	-0.186	0.000	0.000	0.000	0.000
122	A	124	ASP	-1	-0.815	-0.893	40.167	-7.479	-7.479	0.000	0.000	0.000	0.000
123	A	125	SER	0	-0.001	-0.046	37.458	0.158	0.158	0.000	0.000	0.000	0.000
124	A	126	LYS	1	0.806	0.919	33.581	9.282	9.282	0.000	0.000	0.000	0.000
125	A	127	GLU	-1	-0.941	-0.961	38.139	-7.314	-7.314	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.834	-0.920	41.246	-7.124	-7.124	0.000	0.000	0.000	0.000
127	A	129	VAL	0	-0.002	0.001	35.340	0.036	0.036	0.000	0.000	0.000	0.000
128	A	130	SER	0	-0.013	-0.020	38.786	-0.115	-0.115	0.000	0.000	0.000	0.000
129	A	131	LYS	1	0.774	0.879	40.366	7.202	7.202	0.000	0.000	0.000	0.000
130	A	132	ILE	0	-0.043	0.001	38.406	0.134	0.134	0.000	0.000	0.000	0.000
131	A	133	ASP	-1	-0.850	-0.949	39.923	-7.792	-7.792	0.000	0.000	0.000	0.000
132	A	134	LYS	1	0.834	0.927	41.527	7.194	7.194	0.000	0.000	0.000	0.000
133	A	135	ASP	-1	-0.861	-0.920	37.068	-8.564	-8.564	0.000	0.000	0.000	0.000
134	A	136	VAL	0	-0.013	-0.017	35.251	0.154	0.154	0.000	0.000	0.000	0.000
135	A	137	ARG	1	0.777	0.865	28.093	10.540	10.540	0.000	0.000	0.000	0.000
136	A	138	ILE	0	-0.002	-0.004	31.076	0.265	0.265	0.000	0.000	0.000	0.000
137	A	139	LEU	0	0.007	0.015	29.113	-0.425	-0.425	0.000	0.000	0.000	0.000
138	A	140	ILE	0	-0.022	-0.023	26.652	0.340	0.340	0.000	0.000	0.000	0.000
139	A	141	PHE	0	0.034	0.025	26.072	-0.579	-0.579	0.000	0.000	0.000	0.000
140	A	142	VAL	0	-0.003	-0.024	21.946	0.346	0.346	0.000	0.000	0.000	0.000
141	A	143	THR	0	0.061	0.026	21.914	-0.182	-0.182	0.000	0.000	0.000	0.000
142	A	144	PRO	0	0.020	0.010	17.038	0.242	0.242	0.000	0.000	0.000	0.000
143	A	145	THR	0	-0.011	-0.016	19.152	-0.320	-0.320	0.000	0.000	0.000	0.000
144	A	146	CYS	0	-0.085	0.018	21.449	1.111	1.111	0.000	0.000	0.000	0.000
145	A	147	PRO	0	0.011	0.001	23.191	-0.260	-0.260	0.000	0.000	0.000	0.000
146	A	148	TYR	0	0.012	-0.012	24.232	0.070	0.070	0.000	0.000	0.000	0.000
147	A	150	PRO	0	0.099	0.047	21.195	0.319	0.319	0.000	0.000	0.000	0.000
148	A	151	LEU	0	-0.012	-0.003	23.537	0.211	0.211	0.000	0.000	0.000	0.000
149	A	152	ALA	0	-0.002	0.000	27.006	0.329	0.329	0.000	0.000	0.000	0.000
150	A	153	VAL	0	0.006	0.009	22.516	0.338	0.338	0.000	0.000	0.000	0.000
151	A	154	ARG	1	0.714	0.818	22.243	13.539	13.539	0.000	0.000	0.000	0.000
152	A	155	MET	0	-0.032	0.013	25.871	0.343	0.343	0.000	0.000	0.000	0.000
153	A	156	ALA	0	0.027	0.017	28.441	0.240	0.240	0.000	0.000	0.000	0.000
154	A	157	HIS	1	0.775	0.878	22.633	13.645	13.645	0.000	0.000	0.000	0.000
155	A	158	LYS	1	0.874	0.921	26.718	11.491	11.491	0.000	0.000	0.000	0.000
156	A	159	PHE	0	0.014	-0.012	29.381	0.287	0.287	0.000	0.000	0.000	0.000
157	A	160	ALA	0	0.027	0.027	28.808	0.273	0.273	0.000	0.000	0.000	0.000
158	A	161	ILE	0	0.015	0.016	25.739	0.178	0.178	0.000	0.000	0.000	0.000
159	A	162	GLU	-1	-0.734	-0.839	30.180	-9.352	-9.352	0.000	0.000	0.000	0.000
160	A	163	ASN	0	0.011	-0.008	33.724	0.144	0.144	0.000	0.000	0.000	0.000
161	A	164	THR	0	-0.030	-0.023	30.601	0.235	0.235	0.000	0.000	0.000	0.000
162	A	165	LYS	1	0.738	0.855	33.032	9.682	9.682	0.000	0.000	0.000	0.000
163	A	166	ALA	0	-0.056	-0.019	34.731	0.218	0.218	0.000	0.000	0.000	0.000
164	A	167	GLY	0	-0.030	-0.015	36.850	0.259	0.259	0.000	0.000	0.000	0.000
165	A	168	LYS	1	0.846	0.939	37.615	7.823	7.823	0.000	0.000	0.000	0.000
166	A	169	GLY	0	0.013	0.008	33.569	-0.053	-0.053	0.000	0.000	0.000	0.000
167	A	170	LYS	1	0.854	0.933	33.850	8.012	8.012	0.000	0.000	0.000	0.000
168	A	171	ILE	0	-0.036	-0.001	32.100	0.040	0.040	0.000	0.000	0.000	0.000
169	A	172	LEU	0	-0.010	-0.002	29.357	-0.305	-0.305	0.000	0.000	0.000	0.000
170	A	173	GLY	0	0.021	0.010	28.145	0.248	0.248	0.000	0.000	0.000	0.000
171	A	174	ASP	-1	-0.762	-0.849	25.585	-12.163	-12.163	0.000	0.000	0.000	0.000
172	A	175	MET	0	-0.027	0.010	18.937	0.357	0.357	0.000	0.000	0.000	0.000
173	A	176	VAL	0	0.019	0.000	23.291	-0.333	-0.333	0.000	0.000	0.000	0.000
174	A	177	GLU	-1	-0.769	-0.894	18.527	-15.280	-15.280	0.000	0.000	0.000	0.000
175	A	178	ALA	0	0.021	0.000	21.710	0.213	0.213	0.000	0.000	0.000	0.000
176	A	179	ILE	0	-0.061	-0.037	20.508	0.406	0.406	0.000	0.000	0.000	0.000
177	A	180	GLU	-1	-0.860	-0.935	17.284	-18.621	-18.621	0.000	0.000	0.000	0.000
178	A	181	TYR	0	-0.042	-0.055	21.389	0.635	0.635	0.000	0.000	0.000	0.000
179	A	182	PRO	0	0.037	0.034	24.675	0.437	0.437	0.000	0.000	0.000	0.000
180	A	183	GLU	-1	-0.777	-0.877	27.402	-11.381	-11.381	0.000	0.000	0.000	0.000
181	A	184	TRP	0	-0.049	-0.030	25.720	0.254	0.254	0.000	0.000	0.000	0.000
182	A	185	ALA	0	0.028	0.003	27.973	0.233	0.233	0.000	0.000	0.000	0.000
183	A	186	ASP	-1	-0.896	-0.954	30.066	-9.953	-9.953	0.000	0.000	0.000	0.000
184	A	187	GLN	0	-0.062	-0.021	33.065	0.128	0.128	0.000	0.000	0.000	0.000
185	A	188	TYR	0	-0.079	-0.061	32.531	0.232	0.232	0.000	0.000	0.000	0.000
186	A	189	ASN	0	-0.082	-0.046	34.848	0.162	0.162	0.000	0.000	0.000	0.000
187	A	190	VAL	0	-0.028	-0.009	29.047	0.083	0.083	0.000	0.000	0.000	0.000
188	A	191	MET	0	-0.025	0.008	32.072	-0.119	-0.119	0.000	0.000	0.000	0.000
189	A	192	ALA	0	-0.035	-0.007	31.631	-0.311	-0.311	0.000	0.000	0.000	0.000
190	A	193	VAL	0	-0.009	-0.002	26.621	-0.137	-0.137	0.000	0.000	0.000	0.000
191	A	194	PRO	0	-0.017	-0.025	27.612	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	195	LYS	1	0.866	0.940	29.058	9.647	9.647	0.000	0.000	0.000	0.000
193	A	196	ILE	0	-0.043	-0.016	30.599	-0.328	-0.328	0.000	0.000	0.000	0.000
194	A	197	VAL	0	-0.022	-0.011	32.629	0.385	0.385	0.000	0.000	0.000	0.000
195	A	198	ILE	0	-0.009	0.001	33.655	-0.254	-0.254	0.000	0.000	0.000	0.000
196	A	199	GLN	0	-0.031	-0.030	34.474	0.116	0.116	0.000	0.000	0.000	0.000
197	A	200	VAL	0	0.005	-0.010	37.183	-0.117	-0.117	0.000	0.000	0.000	0.000
198	A	201	ASN	0	-0.043	-0.038	39.580	0.034	0.034	0.000	0.000	0.000	0.000
199	A	202	GLY	0	0.021	0.017	37.749	0.094	0.094	0.000	0.000	0.000	0.000
200	A	203	GLU	-1	-0.915	-0.941	38.832	-7.270	-7.270	0.000	0.000	0.000	0.000
201	A	204	ASP	-1	-0.792	-0.887	37.152	-8.868	-8.868	0.000	0.000	0.000	0.000
202	A	205	LYS	1	0.830	0.935	39.616	7.490	7.490	0.000	0.000	0.000	0.000
203	A	206	VAL	0	-0.006	-0.004	39.218	0.171	0.171	0.000	0.000	0.000	0.000
204	A	207	GLN	0	0.017	0.006	37.053	-0.373	-0.373	0.000	0.000	0.000	0.000
205	A	208	PHE	0	-0.036	-0.016	34.126	0.289	0.289	0.000	0.000	0.000	0.000
206	A	209	GLU	-1	-0.844	-0.925	33.954	-9.502	-9.502	0.000	0.000	0.000	0.000
207	A	210	GLY	0	0.013	0.006	32.252	0.253	0.253	0.000	0.000	0.000	0.000
208	A	211	ALA	0	-0.020	-0.024	29.775	0.004	0.004	0.000	0.000	0.000	0.000
209	A	212	TYR	0	-0.033	-0.009	31.748	0.300	0.300	0.000	0.000	0.000	0.000
210	A	213	PRO	0	0.031	0.004	33.796	-0.198	-0.198	0.000	0.000	0.000	0.000
211	A	214	GLU	-1	-0.731	-0.852	34.557	-8.830	-8.830	0.000	0.000	0.000	0.000
212	A	215	LYS	1	0.860	0.903	35.606	7.949	7.949	0.000	0.000	0.000	0.000
213	A	216	MET	0	0.032	0.023	38.407	0.100	0.100	0.000	0.000	0.000	0.000
214	A	217	PHE	0	0.025	0.007	31.393	0.078	0.078	0.000	0.000	0.000	0.000
215	A	218	LEU	0	0.014	0.016	36.699	0.021	0.021	0.000	0.000	0.000	0.000
216	A	219	GLU	-1	-0.953	-0.971	38.645	-7.233	-7.233	0.000	0.000	0.000	0.000
217	A	220	LYS	1	0.919	0.967	38.571	7.850	7.850	0.000	0.000	0.000	0.000
218	A	221	LEU	0	0.032	0.019	35.957	0.075	0.075	0.000	0.000	0.000	0.000
219	A	222	LEU	0	0.002	-0.010	39.197	0.087	0.087	0.000	0.000	0.000	0.000
220	A	223	SER	0	-0.083	-0.050	42.537	0.149	0.149	0.000	0.000	0.000	0.000
221	A	224	ALA	0	0.029	0.002	40.319	0.119	0.119	0.000	0.000	0.000	0.000
222	A	225	LEU	0	-0.032	-0.017	40.402	0.024	0.024	0.000	0.000	0.000	0.000
223	A	226	SER	-1	-0.970	-0.957	43.610	-6.707	-6.707	0.000	0.000	0.000	0.000

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