FMO DATABASE

FMODB ID: Y7Y92

Calculation Name: 6RYB-C-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6RYB

Chain ID: C

ChEMBL ID:

UniProt ID: A0A3A6

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	312
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4805727.809206
FMO2-HF: Nuclear repulsion	4681598.726154
FMO2-HF: Total energy	-124129.083053
FMO2-MP2: Total energy	-124492.419367

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:-1:GLY)

Summations of interaction energy for fragment #1(A:-1: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.
-246.701	-246.428	14.585	-7.512	-7.346	-0.109

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.857 / q_NPA : 0.908

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	1	MET	0	-0.039	0.017	3.897	3.558	4.185	-0.002	-0.265	-0.359	0.000
304	A	302	ASP	-1	-0.842	-0.917	1.755	-122.874	-126.001	14.383	-6.153	-5.104	-0.100
305	A	303	THR	0	-0.027	-0.029	3.202	9.256	9.780	0.018	-0.129	-0.413	-0.001
306	A	304	PRO	0	0.031	0.030	3.372	-8.855	-8.014	0.022	-0.362	-0.501	-0.003
307	A	305	ASP	-1	-0.888	-0.954	3.821	-61.281	-60.712	0.009	-0.176	-0.402	-0.001
308	A	306	TRP	0	-0.080	-0.061	5.125	0.929	0.916	-0.001	-0.005	0.019	0.000
310	A	308	HIS	0	-0.053	-0.033	3.003	5.338	6.190	0.156	-0.422	-0.586	-0.004
4	A	2	GLY	0	0.036	0.024	6.353	3.384	3.384	0.000	0.000	0.000	0.000
5	A	3	SER	0	-0.045	-0.034	8.827	2.344	2.344	0.000	0.000	0.000	0.000
6	A	4	ILE	0	-0.013	-0.004	10.464	1.305	1.305	0.000	0.000	0.000	0.000
7	A	5	LEU	0	-0.009	0.009	13.179	1.592	1.592	0.000	0.000	0.000	0.000
8	A	6	ASP	-1	-0.745	-0.856	16.863	-14.645	-14.645	0.000	0.000	0.000	0.000
9	A	7	PRO	0	0.042	-0.016	19.574	0.259	0.259	0.000	0.000	0.000	0.000
10	A	8	GLU	-1	-0.847	-0.886	22.500	-11.268	-11.268	0.000	0.000	0.000	0.000
11	A	9	VAL	0	0.022	-0.001	20.446	0.476	0.476	0.000	0.000	0.000	0.000
12	A	10	LEU	0	0.025	0.016	18.201	0.355	0.355	0.000	0.000	0.000	0.000
13	A	11	LYS	1	0.937	0.970	22.217	11.231	11.231	0.000	0.000	0.000	0.000
14	A	12	VAL	0	-0.071	-0.036	25.395	0.647	0.647	0.000	0.000	0.000	0.000
15	A	13	ALA	0	0.046	0.019	22.541	0.361	0.361	0.000	0.000	0.000	0.000
16	A	14	GLU	-1	-0.894	-0.952	24.557	-12.195	-12.195	0.000	0.000	0.000	0.000
17	A	15	TYR	0	-0.064	-0.026	26.673	0.469	0.469	0.000	0.000	0.000	0.000
18	A	16	VAL	0	0.025	0.004	26.895	0.359	0.359	0.000	0.000	0.000	0.000
19	A	17	TYR	0	0.022	0.013	25.989	0.329	0.329	0.000	0.000	0.000	0.000
20	A	18	GLN	0	-0.002	0.013	28.073	0.575	0.575	0.000	0.000	0.000	0.000
21	A	19	GLU	-1	-0.941	-0.971	31.278	-8.591	-8.591	0.000	0.000	0.000	0.000
22	A	20	ARG	1	0.728	0.835	30.913	9.640	9.640	0.000	0.000	0.000	0.000
23	A	21	LEU	0	-0.025	-0.016	25.498	0.161	0.161	0.000	0.000	0.000	0.000
24	A	22	SER	0	-0.010	-0.006	29.320	0.013	0.013	0.000	0.000	0.000	0.000
25	A	23	LYS	1	0.838	0.932	30.863	9.495	9.495	0.000	0.000	0.000	0.000
26	A	24	PRO	0	-0.017	-0.013	33.859	-0.158	-0.158	0.000	0.000	0.000	0.000
27	A	25	TYR	0	-0.047	-0.031	31.458	0.023	0.023	0.000	0.000	0.000	0.000
28	A	26	THR	0	-0.039	-0.048	37.017	0.238	0.238	0.000	0.000	0.000	0.000
29	A	27	GLU	-1	-0.784	-0.819	39.997	-7.600	-7.600	0.000	0.000	0.000	0.000
30	A	28	VAL	0	0.013	-0.009	38.495	-0.081	-0.081	0.000	0.000	0.000	0.000
31	A	29	GLY	0	0.000	0.015	41.797	0.014	0.014	0.000	0.000	0.000	0.000
32	A	30	PRO	0	0.048	0.001	45.365	-0.042	-0.042	0.000	0.000	0.000	0.000
33	A	31	GLU	-1	-0.933	-0.966	47.971	-6.416	-6.416	0.000	0.000	0.000	0.000
34	A	32	TRP	0	0.012	-0.016	43.534	0.016	0.016	0.000	0.000	0.000	0.000
35	A	33	GLU	-1	-0.853	-0.910	44.254	-7.517	-7.517	0.000	0.000	0.000	0.000
36	A	34	TYR	0	-0.009	0.003	44.715	0.105	0.105	0.000	0.000	0.000	0.000
37	A	35	ASN	0	-0.008	-0.016	46.412	0.029	0.029	0.000	0.000	0.000	0.000
38	A	36	HIS	0	0.069	0.032	47.366	0.058	0.058	0.000	0.000	0.000	0.000
39	A	37	LYS	1	0.923	0.963	49.234	6.227	6.227	0.000	0.000	0.000	0.000
40	A	38	THR	0	-0.028	-0.018	51.956	0.141	0.141	0.000	0.000	0.000	0.000
41	A	39	PRO	0	-0.023	0.006	50.279	-0.045	-0.045	0.000	0.000	0.000	0.000
42	A	40	TYR	0	0.009	-0.007	49.467	-0.146	-0.146	0.000	0.000	0.000	0.000
43	A	41	ALA	0	-0.001	0.007	52.597	0.109	0.109	0.000	0.000	0.000	0.000
44	A	42	THR	0	-0.062	-0.036	48.203	0.040	0.040	0.000	0.000	0.000	0.000
45	A	43	ARG	1	0.921	0.970	47.568	6.782	6.782	0.000	0.000	0.000	0.000
46	A	44	ALA	0	-0.017	0.018	44.498	-0.118	-0.118	0.000	0.000	0.000	0.000
47	A	45	THR	0	-0.011	-0.021	44.915	0.087	0.087	0.000	0.000	0.000	0.000
48	A	46	GLY	0	0.009	-0.004	42.907	0.019	0.019	0.000	0.000	0.000	0.000
49	A	47	THR	0	-0.004	-0.010	40.636	-0.025	-0.025	0.000	0.000	0.000	0.000
50	A	48	GLY	0	0.049	0.002	37.748	-0.126	-0.126	0.000	0.000	0.000	0.000
51	A	49	HIS	0	0.001	0.031	37.412	-0.124	-0.124	0.000	0.000	0.000	0.000
52	A	50	ASN	0	0.001	-0.021	38.645	-0.129	-0.129	0.000	0.000	0.000	0.000
53	A	51	LEU	0	-0.022	0.002	34.792	-0.024	-0.024	0.000	0.000	0.000	0.000
54	A	52	GLN	0	0.006	-0.010	29.646	-0.095	-0.095	0.000	0.000	0.000	0.000
55	A	53	ARG	1	0.973	0.994	32.876	7.844	7.844	0.000	0.000	0.000	0.000
56	A	54	PHE	0	-0.044	-0.026	32.755	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	55	ILE	0	0.004	0.021	27.526	0.159	0.159	0.000	0.000	0.000	0.000
58	A	56	THR	0	-0.031	-0.030	32.233	0.107	0.107	0.000	0.000	0.000	0.000
59	A	57	ILE	0	-0.016	-0.006	26.224	-0.031	-0.031	0.000	0.000	0.000	0.000
60	A	58	ASP	-1	-0.899	-0.952	29.216	-10.702	-10.702	0.000	0.000	0.000	0.000
61	A	59	ASP	-1	-0.927	-0.956	31.333	-8.896	-8.896	0.000	0.000	0.000	0.000
62	A	60	GLN	0	-0.038	-0.009	28.232	-0.101	-0.101	0.000	0.000	0.000	0.000
63	A	61	ARG	1	0.899	0.955	31.615	8.537	8.537	0.000	0.000	0.000	0.000
64	A	62	LEU	0	0.018	0.024	26.033	-0.016	-0.016	0.000	0.000	0.000	0.000
65	A	63	HIS	0	0.022	-0.021	30.428	0.436	0.436	0.000	0.000	0.000	0.000
66	A	64	ARG	1	0.858	0.923	29.620	9.569	9.569	0.000	0.000	0.000	0.000
67	A	65	PRO	0	-0.011	-0.002	27.427	-0.291	-0.291	0.000	0.000	0.000	0.000
68	A	66	ILE	0	-0.014	0.011	25.884	-0.486	-0.486	0.000	0.000	0.000	0.000
69	A	67	HIS	0	-0.047	-0.046	25.550	-0.598	-0.598	0.000	0.000	0.000	0.000
70	A	68	GLY	0	0.075	0.047	26.240	0.222	0.222	0.000	0.000	0.000	0.000
71	A	69	LEU	0	-0.018	-0.010	21.802	-0.231	-0.231	0.000	0.000	0.000	0.000
72	A	70	ALA	0	0.054	0.021	19.973	-0.507	-0.507	0.000	0.000	0.000	0.000
73	A	71	HIS	0	-0.008	-0.026	19.360	-0.265	-0.265	0.000	0.000	0.000	0.000
74	A	72	THR	0	-0.020	-0.010	20.356	-0.338	-0.338	0.000	0.000	0.000	0.000
75	A	73	MET	0	-0.004	-0.006	17.661	-0.069	-0.069	0.000	0.000	0.000	0.000
76	A	74	ARG	1	0.712	0.818	15.445	15.722	15.722	0.000	0.000	0.000	0.000
77	A	75	THR	0	-0.035	-0.024	15.807	-0.644	-0.644	0.000	0.000	0.000	0.000
78	A	76	LEU	0	-0.007	0.013	16.839	-0.059	-0.059	0.000	0.000	0.000	0.000
79	A	77	PHE	0	0.048	0.024	10.580	0.124	0.124	0.000	0.000	0.000	0.000
80	A	78	TYR	0	-0.032	-0.036	12.682	-1.401	-1.401	0.000	0.000	0.000	0.000
81	A	79	SER	0	-0.016	-0.018	14.605	0.125	0.125	0.000	0.000	0.000	0.000
82	A	80	GLN	0	0.058	0.015	12.075	1.237	1.237	0.000	0.000	0.000	0.000
83	A	81	LEU	0	-0.006	0.001	8.782	-0.376	-0.376	0.000	0.000	0.000	0.000
84	A	82	MET	0	-0.008	-0.010	11.979	0.702	0.702	0.000	0.000	0.000	0.000
85	A	83	TYR	0	-0.054	-0.019	15.119	0.806	0.806	0.000	0.000	0.000	0.000
86	A	84	GLU	-1	-0.803	-0.887	10.735	-20.653	-20.653	0.000	0.000	0.000	0.000
87	A	85	ALA	0	-0.007	-0.004	13.731	0.750	0.750	0.000	0.000	0.000	0.000
88	A	86	ALA	0	-0.017	-0.023	15.095	0.967	0.967	0.000	0.000	0.000	0.000
89	A	87	LYS	1	0.821	0.897	14.490	20.178	20.178	0.000	0.000	0.000	0.000
90	A	88	ARG	1	0.804	0.885	12.493	22.008	22.008	0.000	0.000	0.000	0.000
91	A	89	GLN	0	-0.047	0.000	17.175	0.985	0.985	0.000	0.000	0.000	0.000
92	A	90	PRO	0	-0.032	-0.007	20.624	0.383	0.383	0.000	0.000	0.000	0.000
93	A	91	HIS	0	-0.058	-0.045	24.048	0.055	0.055	0.000	0.000	0.000	0.000
94	A	92	PRO	0	0.048	0.038	22.271	0.183	0.183	0.000	0.000	0.000	0.000
95	A	93	HIS	0	-0.047	-0.045	24.380	0.307	0.307	0.000	0.000	0.000	0.000
96	A	94	ARG	1	0.893	0.959	26.695	9.581	9.581	0.000	0.000	0.000	0.000
97	A	95	CYS	0	-0.027	0.013	27.942	0.131	0.131	0.000	0.000	0.000	0.000
98	A	96	ALA	0	-0.019	-0.013	30.755	0.225	0.225	0.000	0.000	0.000	0.000
99	A	97	ASP	-1	-0.844	-0.918	30.316	-10.161	-10.161	0.000	0.000	0.000	0.000
100	A	98	GLY	0	-0.051	-0.025	33.121	0.080	0.080	0.000	0.000	0.000	0.000
101	A	99	ARG	1	0.747	0.848	26.855	11.097	11.097	0.000	0.000	0.000	0.000
102	A	100	THR	0	-0.007	-0.024	24.981	-0.132	-0.132	0.000	0.000	0.000	0.000
103	A	101	ILE	0	0.002	-0.014	19.628	0.007	0.007	0.000	0.000	0.000	0.000
104	A	102	ALA	0	0.020	0.010	20.751	-0.523	-0.523	0.000	0.000	0.000	0.000
105	A	103	ASP	-1	-0.859	-0.896	21.774	-11.578	-11.578	0.000	0.000	0.000	0.000
106	A	104	LEU	0	-0.054	-0.013	21.015	0.414	0.414	0.000	0.000	0.000	0.000
107	A	105	SER	0	-0.004	-0.026	21.715	-0.614	-0.614	0.000	0.000	0.000	0.000
108	A	106	VAL	0	0.069	0.016	18.014	-0.144	-0.144	0.000	0.000	0.000	0.000
109	A	107	GLN	0	-0.013	-0.010	20.424	-0.533	-0.533	0.000	0.000	0.000	0.000
110	A	108	ASP	-1	-0.797	-0.874	23.672	-11.770	-11.770	0.000	0.000	0.000	0.000
111	A	109	LEU	0	0.034	0.023	16.282	0.290	0.290	0.000	0.000	0.000	0.000
112	A	110	LYS	1	0.823	0.893	20.931	13.338	13.338	0.000	0.000	0.000	0.000
113	A	111	LYS	1	0.788	0.882	21.723	11.419	11.419	0.000	0.000	0.000	0.000
114	A	112	LEU	0	-0.005	0.008	21.015	0.388	0.388	0.000	0.000	0.000	0.000
115	A	113	ASN	0	-0.001	-0.013	18.082	-0.071	-0.071	0.000	0.000	0.000	0.000
116	A	114	ILE	0	-0.021	-0.022	21.658	0.254	0.254	0.000	0.000	0.000	0.000
117	A	115	ALA	0	-0.007	-0.007	24.862	0.380	0.380	0.000	0.000	0.000	0.000
118	A	116	GLN	0	0.017	-0.008	19.333	0.163	0.163	0.000	0.000	0.000	0.000
119	A	117	LEU	0	-0.019	0.005	22.016	0.182	0.182	0.000	0.000	0.000	0.000
120	A	118	PHE	0	0.000	-0.023	24.991	0.314	0.314	0.000	0.000	0.000	0.000
121	A	119	PHE	0	-0.035	-0.002	26.079	0.431	0.431	0.000	0.000	0.000	0.000
122	A	120	VAL	0	0.008	0.001	26.364	0.341	0.341	0.000	0.000	0.000	0.000
123	A	121	ALA	0	0.025	0.027	28.985	0.284	0.284	0.000	0.000	0.000	0.000
124	A	122	GLY	0	0.019	0.014	30.392	0.302	0.302	0.000	0.000	0.000	0.000
125	A	123	ARG	1	0.763	0.875	30.423	10.359	10.359	0.000	0.000	0.000	0.000
126	A	124	GLU	-1	-0.756	-0.853	34.121	-8.732	-8.732	0.000	0.000	0.000	0.000
127	A	125	SER	0	-0.021	-0.018	35.953	0.180	0.180	0.000	0.000	0.000	0.000
128	A	126	GLU	-1	-0.710	-0.821	31.107	-10.619	-10.619	0.000	0.000	0.000	0.000
129	A	127	ALA	0	-0.040	0.010	34.405	-0.044	-0.044	0.000	0.000	0.000	0.000
130	A	128	SER	0	0.017	-0.008	33.654	-0.278	-0.278	0.000	0.000	0.000	0.000
131	A	129	TYR	0	-0.020	-0.007	35.751	-0.051	-0.051	0.000	0.000	0.000	0.000
132	A	130	GLY	0	0.020	0.000	38.651	-0.061	-0.061	0.000	0.000	0.000	0.000
133	A	131	ASP	-1	-0.841	-0.917	39.382	-7.514	-7.514	0.000	0.000	0.000	0.000
134	A	132	ALA	0	0.031	0.026	38.862	-0.083	-0.083	0.000	0.000	0.000	0.000
135	A	133	TYR	0	-0.052	-0.042	31.374	-0.210	-0.210	0.000	0.000	0.000	0.000
136	A	134	HIS	1	0.894	0.937	35.661	8.431	8.431	0.000	0.000	0.000	0.000
137	A	135	ARG	1	0.755	0.844	37.831	7.600	7.600	0.000	0.000	0.000	0.000
138	A	136	TYR	0	-0.001	-0.028	34.643	-0.097	-0.097	0.000	0.000	0.000	0.000
139	A	137	HIS	1	0.890	0.954	29.644	10.027	10.027	0.000	0.000	0.000	0.000
140	A	138	LEU	0	0.005	0.011	34.456	-0.092	-0.092	0.000	0.000	0.000	0.000
141	A	139	TYR	0	-0.039	-0.019	36.690	0.077	0.077	0.000	0.000	0.000	0.000
142	A	140	GLY	0	0.065	0.032	32.814	-0.029	-0.029	0.000	0.000	0.000	0.000
143	A	141	ALA	0	0.001	0.014	33.335	-0.138	-0.138	0.000	0.000	0.000	0.000
144	A	142	LYS	1	0.820	0.891	34.651	8.126	8.126	0.000	0.000	0.000	0.000
145	A	143	GLN	0	0.009	0.001	33.873	-0.159	-0.159	0.000	0.000	0.000	0.000
146	A	144	PHE	0	0.004	0.018	29.795	-0.053	-0.053	0.000	0.000	0.000	0.000
147	A	145	GLU	-1	-0.762	-0.843	32.981	-8.235	-8.235	0.000	0.000	0.000	0.000
148	A	146	ALA	0	-0.040	-0.013	36.165	0.102	0.102	0.000	0.000	0.000	0.000
149	A	147	TYR	0	0.029	0.025	29.963	0.102	0.102	0.000	0.000	0.000	0.000
150	A	148	ALA	0	0.023	0.003	32.520	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	149	ARG	1	0.814	0.854	33.805	8.233	8.233	0.000	0.000	0.000	0.000
152	A	150	LYS	1	0.883	0.966	36.819	8.504	8.504	0.000	0.000	0.000	0.000
153	A	151	HIS	0	-0.056	-0.036	33.026	0.257	0.257	0.000	0.000	0.000	0.000
154	A	152	LEU	0	0.014	0.013	29.014	-0.270	-0.270	0.000	0.000	0.000	0.000
155	A	153	THR	0	0.017	0.015	32.429	-0.185	-0.185	0.000	0.000	0.000	0.000
156	A	154	HIS	0	-0.068	-0.030	29.838	0.503	0.503	0.000	0.000	0.000	0.000
157	A	155	LEU	0	-0.066	-0.018	26.178	-0.169	-0.169	0.000	0.000	0.000	0.000
158	A	156	PHE	0	-0.023	-0.011	27.445	-0.195	-0.195	0.000	0.000	0.000	0.000
159	A	157	SER	0	0.002	-0.029	31.936	0.414	0.414	0.000	0.000	0.000	0.000
160	A	158	GLU	-1	-0.791	-0.896	35.004	-8.338	-8.338	0.000	0.000	0.000	0.000
161	A	159	LYS	1	0.955	0.961	36.679	7.907	7.907	0.000	0.000	0.000	0.000
162	A	160	GLU	-1	-0.734	-0.815	30.583	-10.218	-10.218	0.000	0.000	0.000	0.000
163	A	161	ILE	0	-0.003	0.007	32.739	-0.193	-0.193	0.000	0.000	0.000	0.000
164	A	162	VAL	0	-0.010	-0.013	34.385	-0.047	-0.047	0.000	0.000	0.000	0.000
165	A	163	LEU	0	-0.003	0.000	32.437	0.013	0.013	0.000	0.000	0.000	0.000
166	A	164	TYR	0	0.061	0.023	25.822	0.047	0.047	0.000	0.000	0.000	0.000
167	A	165	SER	0	-0.041	-0.041	31.065	-0.168	-0.168	0.000	0.000	0.000	0.000
168	A	166	ARG	1	0.786	0.852	33.824	8.454	8.454	0.000	0.000	0.000	0.000
169	A	167	CYS	0	-0.033	-0.021	29.039	-0.025	-0.025	0.000	0.000	0.000	0.000
170	A	168	ILE	0	-0.026	0.006	29.205	-0.197	-0.197	0.000	0.000	0.000	0.000
171	A	169	GLU	-1	-0.851	-0.887	31.247	-8.172	-8.172	0.000	0.000	0.000	0.000
172	A	170	ASP	-1	-0.843	-0.899	32.083	-9.618	-9.618	0.000	0.000	0.000	0.000
173	A	171	ARG	1	0.811	0.867	34.068	8.157	8.157	0.000	0.000	0.000	0.000
174	A	172	ILE	0	-0.022	-0.025	37.558	-0.076	-0.076	0.000	0.000	0.000	0.000
175	A	173	GLY	0	-0.010	-0.010	39.175	0.199	0.199	0.000	0.000	0.000	0.000
176	A	174	ASP	-1	-0.781	-0.838	35.126	-8.551	-8.551	0.000	0.000	0.000	0.000
177	A	175	ARG	1	0.780	0.843	33.836	8.628	8.628	0.000	0.000	0.000	0.000
178	A	176	PHE	0	0.011	-0.002	25.396	-0.086	-0.086	0.000	0.000	0.000	0.000
179	A	177	ASP	-1	-0.809	-0.908	28.945	-10.292	-10.292	0.000	0.000	0.000	0.000
180	A	178	GLU	-1	-0.759	-0.834	30.353	-8.596	-8.596	0.000	0.000	0.000	0.000
181	A	179	THR	0	-0.014	-0.017	29.755	0.108	0.108	0.000	0.000	0.000	0.000
182	A	180	ALA	0	0.062	0.031	25.427	-0.226	-0.226	0.000	0.000	0.000	0.000
183	A	181	GLU	-1	-0.803	-0.898	24.717	-11.984	-11.984	0.000	0.000	0.000	0.000
184	A	182	GLY	0	0.008	-0.007	25.115	-0.360	-0.360	0.000	0.000	0.000	0.000
185	A	183	TYR	0	0.027	0.016	24.354	-0.076	-0.076	0.000	0.000	0.000	0.000
186	A	184	LEU	0	0.021	0.017	18.654	-0.233	-0.233	0.000	0.000	0.000	0.000
187	A	185	ILE	0	-0.022	0.002	21.589	-0.606	-0.606	0.000	0.000	0.000	0.000
188	A	186	HIS	0	0.003	0.005	23.438	-0.521	-0.521	0.000	0.000	0.000	0.000
189	A	187	LEU	0	-0.007	-0.007	20.841	-0.127	-0.127	0.000	0.000	0.000	0.000
190	A	188	SER	0	-0.041	-0.040	19.193	-0.850	-0.850	0.000	0.000	0.000	0.000
191	A	189	HIS	0	-0.032	-0.018	20.117	-0.278	-0.278	0.000	0.000	0.000	0.000
192	A	190	MET	0	-0.034	-0.019	21.719	0.197	0.197	0.000	0.000	0.000	0.000
193	A	191	ILE	0	0.022	0.014	16.102	0.144	0.144	0.000	0.000	0.000	0.000
194	A	192	ASP	-1	-0.652	-0.792	18.754	-16.273	-16.273	0.000	0.000	0.000	0.000
195	A	193	LEU	0	-0.055	-0.008	20.272	0.432	0.432	0.000	0.000	0.000	0.000
196	A	194	MET	0	-0.038	-0.016	16.981	0.577	0.577	0.000	0.000	0.000	0.000
197	A	195	ARG	1	0.844	0.931	20.671	13.855	13.855	0.000	0.000	0.000	0.000
198	A	196	CYS	0	-0.073	-0.033	22.219	0.354	0.354	0.000	0.000	0.000	0.000
199	A	197	LYS	1	0.877	0.959	25.375	11.409	11.409	0.000	0.000	0.000	0.000
200	A	198	SER	0	0.010	-0.013	26.555	-0.190	-0.190	0.000	0.000	0.000	0.000
201	A	199	PRO	0	0.084	0.013	26.267	-0.191	-0.191	0.000	0.000	0.000	0.000
202	A	200	VAL	0	0.044	0.030	27.345	-0.146	-0.146	0.000	0.000	0.000	0.000
203	A	201	GLU	-1	-0.874	-0.920	28.224	-10.375	-10.375	0.000	0.000	0.000	0.000
204	A	202	VAL	0	-0.010	0.005	22.117	-0.210	-0.210	0.000	0.000	0.000	0.000
205	A	203	PHE	0	0.030	-0.001	20.856	-0.379	-0.379	0.000	0.000	0.000	0.000
206	A	204	ILE	0	-0.034	-0.017	25.677	0.145	0.145	0.000	0.000	0.000	0.000
207	A	205	GLY	0	0.034	0.040	29.305	0.193	0.193	0.000	0.000	0.000	0.000
208	A	206	HIS	0	0.001	-0.002	30.670	0.339	0.339	0.000	0.000	0.000	0.000
209	A	207	SER	0	0.007	-0.009	32.898	0.378	0.378	0.000	0.000	0.000	0.000
210	A	208	ARG	1	0.761	0.845	34.554	7.698	7.698	0.000	0.000	0.000	0.000
211	A	209	GLY	0	0.001	0.011	35.819	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	210	VAL	0	-0.023	-0.007	31.276	-0.107	-0.107	0.000	0.000	0.000	0.000
213	A	211	SER	0	0.028	0.005	27.756	0.048	0.048	0.000	0.000	0.000	0.000
214	A	212	GLY	0	0.049	0.034	27.200	-0.063	-0.063	0.000	0.000	0.000	0.000
215	A	213	ILE	0	-0.019	0.000	21.029	-0.121	-0.121	0.000	0.000	0.000	0.000
216	A	214	VAL	0	0.052	0.019	19.346	-0.331	-0.331	0.000	0.000	0.000	0.000
217	A	215	PRO	0	-0.015	-0.010	21.321	-0.344	-0.344	0.000	0.000	0.000	0.000
218	A	216	THR	0	-0.033	-0.027	23.815	0.236	0.236	0.000	0.000	0.000	0.000
219	A	217	LEU	0	0.002	0.001	17.073	-0.037	-0.037	0.000	0.000	0.000	0.000
220	A	218	ILE	0	-0.026	-0.002	19.362	-0.250	-0.250	0.000	0.000	0.000	0.000
221	A	219	GLN	0	-0.076	-0.044	20.855	-0.051	-0.051	0.000	0.000	0.000	0.000
222	A	220	LEU	0	-0.051	-0.012	21.344	0.441	0.441	0.000	0.000	0.000	0.000
223	A	221	PHE	0	0.008	-0.008	16.844	-0.177	-0.177	0.000	0.000	0.000	0.000
224	A	222	GLY	0	0.065	0.047	18.136	-0.464	-0.464	0.000	0.000	0.000	0.000
225	A	223	ARG	1	0.830	0.883	18.427	14.545	14.545	0.000	0.000	0.000	0.000
226	A	224	GLU	-1	-0.881	-0.940	14.958	-17.765	-17.765	0.000	0.000	0.000	0.000
227	A	225	ASP	-1	-0.724	-0.828	13.110	-21.550	-21.550	0.000	0.000	0.000	0.000
228	A	226	GLY	0	-0.001	-0.004	13.824	-0.747	-0.747	0.000	0.000	0.000	0.000
229	A	227	LEU	0	-0.030	-0.020	15.317	0.074	0.074	0.000	0.000	0.000	0.000
230	A	228	ASP	-1	-0.828	-0.899	9.980	-27.439	-27.439	0.000	0.000	0.000	0.000
231	A	229	ILE	0	-0.043	-0.022	10.899	-1.467	-1.467	0.000	0.000	0.000	0.000
232	A	230	MET	0	-0.038	-0.008	12.897	0.594	0.594	0.000	0.000	0.000	0.000
233	A	231	HIS	0	0.015	-0.013	11.217	0.283	0.283	0.000	0.000	0.000	0.000
234	A	232	TYR	0	0.046	0.031	7.017	1.441	1.441	0.000	0.000	0.000	0.000
235	A	233	ALA	0	0.032	0.017	10.315	-0.127	-0.127	0.000	0.000	0.000	0.000
236	A	234	ARG	1	0.832	0.919	13.840	17.815	17.815	0.000	0.000	0.000	0.000
237	A	235	SER	0	-0.034	-0.029	9.678	-0.466	-0.466	0.000	0.000	0.000	0.000
238	A	236	LEU	0	0.043	0.009	9.850	0.314	0.314	0.000	0.000	0.000	0.000
239	A	237	PHE	0	-0.045	-0.004	13.071	1.107	1.107	0.000	0.000	0.000	0.000
240	A	238	ALA	0	0.070	0.044	14.212	0.496	0.496	0.000	0.000	0.000	0.000
241	A	239	ALA	0	-0.066	-0.027	12.038	0.664	0.664	0.000	0.000	0.000	0.000
242	A	240	THR	0	-0.040	-0.043	13.995	0.975	0.975	0.000	0.000	0.000	0.000
243	A	241	GLY	0	-0.008	-0.012	17.373	1.053	1.053	0.000	0.000	0.000	0.000
244	A	242	GLU	-1	-0.820	-0.890	19.173	-13.690	-13.690	0.000	0.000	0.000	0.000
245	A	243	ALA	0	0.008	-0.002	19.497	-0.620	-0.620	0.000	0.000	0.000	0.000
246	A	244	VAL	0	-0.019	0.001	16.556	-0.038	-0.038	0.000	0.000	0.000	0.000
247	A	245	PRO	0	0.014	0.022	19.775	0.314	0.314	0.000	0.000	0.000	0.000
248	A	246	TYR	0	-0.048	-0.053	20.877	-0.909	-0.909	0.000	0.000	0.000	0.000
249	A	247	ILE	0	-0.055	-0.030	18.962	0.198	0.198	0.000	0.000	0.000	0.000
250	A	248	SER	0	0.015	-0.009	22.937	0.016	0.016	0.000	0.000	0.000	0.000
251	A	249	SER	0	-0.039	-0.046	25.041	0.302	0.302	0.000	0.000	0.000	0.000
252	A	250	SER	0	-0.048	-0.041	26.747	0.538	0.538	0.000	0.000	0.000	0.000
253	A	251	GLU	-1	-0.798	-0.884	29.246	-10.329	-10.329	0.000	0.000	0.000	0.000
254	A	252	TRP	0	0.012	0.005	23.808	0.368	0.368	0.000	0.000	0.000	0.000
255	A	253	PRO	0	-0.038	-0.017	30.957	0.245	0.245	0.000	0.000	0.000	0.000
256	A	254	HIS	0	-0.067	-0.044	33.840	0.311	0.311	0.000	0.000	0.000	0.000
257	A	255	LEU	0	0.001	0.010	30.199	0.108	0.108	0.000	0.000	0.000	0.000
258	A	256	GLY	0	-0.022	-0.007	34.900	0.078	0.078	0.000	0.000	0.000	0.000
259	A	257	ILE	0	-0.037	-0.005	32.887	0.205	0.205	0.000	0.000	0.000	0.000
260	A	258	GLU	-1	-0.754	-0.865	37.538	-8.147	-8.147	0.000	0.000	0.000	0.000
261	A	259	SER	0	0.059	0.020	37.002	-0.184	-0.184	0.000	0.000	0.000	0.000
262	A	260	ASP	-1	-0.821	-0.909	36.745	-7.949	-7.949	0.000	0.000	0.000	0.000
263	A	261	ARG	1	0.744	0.870	34.171	8.657	8.657	0.000	0.000	0.000	0.000
264	A	262	VAL	0	0.068	0.034	31.950	-0.293	-0.293	0.000	0.000	0.000	0.000
265	A	263	GLU	-1	-0.847	-0.926	31.457	-9.607	-9.607	0.000	0.000	0.000	0.000
266	A	264	ARG	1	0.881	0.927	31.524	8.537	8.537	0.000	0.000	0.000	0.000
267	A	265	ALA	0	0.056	0.042	27.942	-0.294	-0.294	0.000	0.000	0.000	0.000
268	A	266	LEU	0	0.007	0.005	26.618	-0.451	-0.451	0.000	0.000	0.000	0.000
269	A	267	LYS	1	0.758	0.886	27.268	9.876	9.876	0.000	0.000	0.000	0.000
270	A	268	ILE	0	-0.017	0.003	24.466	-0.224	-0.224	0.000	0.000	0.000	0.000
271	A	269	VAL	0	0.034	0.011	21.168	-0.525	-0.525	0.000	0.000	0.000	0.000
272	A	270	GLY	0	0.009	0.028	21.787	-0.680	-0.680	0.000	0.000	0.000	0.000
273	A	271	SER	0	-0.025	-0.023	24.110	0.031	0.031	0.000	0.000	0.000	0.000
274	A	272	LEU	0	-0.003	-0.018	18.194	-0.684	-0.684	0.000	0.000	0.000	0.000
275	A	273	GLU	-1	-0.769	-0.822	21.394	-11.507	-11.507	0.000	0.000	0.000	0.000
276	A	274	VAL	0	-0.042	-0.024	16.924	-0.724	-0.724	0.000	0.000	0.000	0.000
277	A	275	GLU	-1	-0.897	-0.939	19.242	-15.055	-15.055	0.000	0.000	0.000	0.000
278	A	276	GLY	0	0.016	-0.011	19.345	-0.663	-0.663	0.000	0.000	0.000	0.000
279	A	277	GLN	0	-0.070	-0.037	15.477	-0.499	-0.499	0.000	0.000	0.000	0.000
280	A	278	GLU	-1	-0.879	-0.937	20.567	-12.233	-12.233	0.000	0.000	0.000	0.000
281	A	279	ALA	0	-0.018	-0.008	21.421	-0.651	-0.651	0.000	0.000	0.000	0.000
282	A	280	ASP	-1	-0.843	-0.923	19.694	-15.179	-15.179	0.000	0.000	0.000	0.000
283	A	281	ALA	0	0.042	0.024	21.883	-0.235	-0.235	0.000	0.000	0.000	0.000
284	A	282	LYS	1	0.977	0.985	21.122	14.402	14.402	0.000	0.000	0.000	0.000
285	A	283	LYS	1	0.882	0.945	15.128	18.543	18.543	0.000	0.000	0.000	0.000
286	A	284	THR	0	0.023	0.013	19.699	-0.103	-0.103	0.000	0.000	0.000	0.000
287	A	285	ALA	0	-0.006	-0.002	22.379	0.178	0.178	0.000	0.000	0.000	0.000
288	A	286	GLN	0	-0.080	-0.039	17.209	-0.424	-0.424	0.000	0.000	0.000	0.000
289	A	287	ALA	0	0.034	0.002	18.719	-0.095	-0.095	0.000	0.000	0.000	0.000
290	A	288	GLY	0	0.009	0.007	20.524	0.172	0.172	0.000	0.000	0.000	0.000
291	A	289	PHE	0	-0.032	-0.028	24.271	0.498	0.498	0.000	0.000	0.000	0.000
292	A	290	SER	0	0.001	0.004	23.018	0.203	0.203	0.000	0.000	0.000	0.000
293	A	291	VAL	0	0.044	0.027	21.022	-0.645	-0.645	0.000	0.000	0.000	0.000
294	A	292	ASP	-1	-0.883	-0.938	19.560	-16.259	-16.259	0.000	0.000	0.000	0.000
295	A	293	GLY	0	-0.030	-0.005	18.280	-1.077	-1.077	0.000	0.000	0.000	0.000
296	A	294	CYS	0	-0.011	0.003	17.505	-0.892	-0.892	0.000	0.000	0.000	0.000
297	A	295	TYR	0	0.017	0.004	14.739	-1.684	-1.684	0.000	0.000	0.000	0.000
298	A	296	GLY	0	0.027	0.012	14.101	-1.897	-1.897	0.000	0.000	0.000	0.000
299	A	297	ALA	0	-0.021	-0.003	13.210	-1.755	-1.755	0.000	0.000	0.000	0.000
300	A	298	LEU	0	0.009	0.003	11.669	-2.178	-2.178	0.000	0.000	0.000	0.000
301	A	299	VAL	0	-0.037	-0.014	9.951	-3.170	-3.170	0.000	0.000	0.000	0.000
302	A	300	LYS	1	0.840	0.911	7.743	21.715	21.715	0.000	0.000	0.000	0.000
303	A	301	ILE	0	-0.016	0.004	6.048	-5.975	-5.975	0.000	0.000	0.000	0.000
309	A	307	TYR	0	0.004	-0.008	5.986	4.319	4.319	0.000	0.000	0.000	0.000
311	A	309	GLN	0	-0.119	-0.048	6.968	0.479	0.479	0.000	0.000	0.000	0.000
312	A	310	VAL	-1	-0.919	-0.946	9.976	-18.809	-18.809	0.000	0.000	0.000	0.000

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