FMO DATABASE

FMODB ID: QLV6Y

Calculation Name: 1YI8-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1YI8

Chain ID: A

ChEMBL ID:

UniProt ID: Q9RVD6

Base Structure: X-ray

Registration Date: 2025-10-05

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	331
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4717713.515018
FMO2-HF: Nuclear repulsion	4592530.350288
FMO2-HF: Total energy	-125183.164729
FMO2-MP2: Total energy	-125553.474865

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:ALA)

Summations of interaction energy for fragment #1(A:21:ALA)

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.
-136.973	-129.545	11.542	-10.415	-8.555	-0.118

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.789 / q_NPA : 0.881

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	PRO	0	0.052	0.057	2.287	3.808	7.377	2.060	-2.617	-3.011	-0.013
4	A	24	ARG	1	0.899	0.958	5.227	19.541	19.499	-0.001	-0.004	0.046	0.000
33	A	53	GLU	-1	-0.975	-0.978	3.134	-54.469	-53.252	0.029	-0.557	-0.689	-0.004
34	A	54	ALA	0	-0.047	-0.032	1.867	-50.153	-47.677	9.455	-7.187	-4.745	-0.101
35	A	55	GLU	-1	-0.843	-0.899	4.231	-30.891	-30.683	-0.001	-0.050	-0.156	0.000
5	A	25	VAL	0	0.015	0.004	7.864	2.735	2.735	0.000	0.000	0.000	0.000
6	A	26	LEU	0	-0.005	0.014	9.527	0.493	0.493	0.000	0.000	0.000	0.000
7	A	27	THR	0	-0.023	-0.025	13.037	0.513	0.513	0.000	0.000	0.000	0.000
8	A	28	GLY	0	0.058	0.018	15.572	0.044	0.044	0.000	0.000	0.000	0.000
9	A	29	ASP	-1	-0.783	-0.816	19.194	-15.107	-15.107	0.000	0.000	0.000	0.000
10	A	30	ARG	1	0.884	0.956	22.733	10.675	10.675	0.000	0.000	0.000	0.000
11	A	31	PRO	0	-0.010	0.015	25.708	0.203	0.203	0.000	0.000	0.000	0.000
12	A	32	THR	0	-0.015	-0.022	27.837	0.479	0.479	0.000	0.000	0.000	0.000
13	A	33	GLY	0	0.004	-0.002	29.650	0.474	0.474	0.000	0.000	0.000	0.000
14	A	34	ALA	0	0.012	0.024	28.420	-0.353	-0.353	0.000	0.000	0.000	0.000
15	A	35	LEU	0	-0.017	0.004	22.468	0.262	0.262	0.000	0.000	0.000	0.000
16	A	36	HIS	0	-0.065	-0.080	26.623	0.228	0.228	0.000	0.000	0.000	0.000
17	A	37	LEU	0	0.054	0.008	25.774	-0.494	-0.494	0.000	0.000	0.000	0.000
18	A	38	GLY	0	-0.004	-0.003	25.059	-0.352	-0.352	0.000	0.000	0.000	0.000
19	A	39	HIS	0	0.005	-0.005	22.427	-0.765	-0.765	0.000	0.000	0.000	0.000
20	A	40	LEU	0	-0.025	-0.010	20.130	-0.731	-0.731	0.000	0.000	0.000	0.000
21	A	41	ALA	0	0.034	0.012	20.319	-0.730	-0.730	0.000	0.000	0.000	0.000
22	A	42	GLY	0	0.000	0.019	20.437	-0.283	-0.283	0.000	0.000	0.000	0.000
23	A	43	SER	0	-0.001	-0.004	17.189	-0.981	-0.981	0.000	0.000	0.000	0.000
24	A	44	LEU	0	-0.006	-0.001	16.221	-1.310	-1.310	0.000	0.000	0.000	0.000
25	A	45	GLN	0	0.056	0.020	16.155	-0.820	-0.820	0.000	0.000	0.000	0.000
26	A	46	ASN	0	-0.038	-0.029	12.104	-2.393	-2.393	0.000	0.000	0.000	0.000
27	A	47	ARG	1	0.794	0.858	11.811	15.356	15.356	0.000	0.000	0.000	0.000
28	A	48	VAL	0	0.004	0.001	11.327	-1.971	-1.971	0.000	0.000	0.000	0.000
29	A	49	ARG	1	0.941	0.984	10.058	22.051	22.051	0.000	0.000	0.000	0.000
30	A	50	LEU	0	0.027	0.002	7.413	-3.756	-3.756	0.000	0.000	0.000	0.000
31	A	51	GLN	0	-0.018	0.008	6.514	-4.273	-4.273	0.000	0.000	0.000	0.000
32	A	52	ASP	-1	-0.857	-0.926	6.153	-34.531	-34.531	0.000	0.000	0.000	0.000
36	A	56	LEU	0	-0.009	0.000	7.302	3.225	3.225	0.000	0.000	0.000	0.000
37	A	57	PHE	0	0.048	0.017	9.891	2.285	2.285	0.000	0.000	0.000	0.000
38	A	58	VAL	0	-0.006	-0.011	13.447	0.060	0.060	0.000	0.000	0.000	0.000
39	A	59	LEU	0	-0.007	-0.003	16.342	0.663	0.663	0.000	0.000	0.000	0.000
40	A	60	LEU	0	0.035	0.015	19.715	0.373	0.373	0.000	0.000	0.000	0.000
41	A	61	ALA	0	-0.001	0.002	22.986	0.387	0.387	0.000	0.000	0.000	0.000
42	A	62	ASP	-1	-0.864	-0.965	24.583	-10.484	-10.484	0.000	0.000	0.000	0.000
43	A	63	VAL	0	0.038	0.007	27.804	0.421	0.421	0.000	0.000	0.000	0.000
44	A	64	GLN	0	0.021	0.003	23.797	0.531	0.531	0.000	0.000	0.000	0.000
45	A	65	ALA	0	-0.008	0.006	28.341	0.297	0.297	0.000	0.000	0.000	0.000
46	A	66	LEU	0	0.046	0.020	30.179	0.400	0.400	0.000	0.000	0.000	0.000
47	A	67	THR	0	-0.099	-0.060	30.941	0.373	0.373	0.000	0.000	0.000	0.000
48	A	68	ASP	-1	-0.801	-0.887	33.061	-9.022	-9.022	0.000	0.000	0.000	0.000
49	A	69	HIS	0	-0.039	-0.018	33.563	0.009	0.009	0.000	0.000	0.000	0.000
50	A	70	PHE	0	0.020	0.022	36.078	0.058	0.058	0.000	0.000	0.000	0.000
51	A	71	ASP	-1	-0.872	-0.940	37.711	-7.937	-7.937	0.000	0.000	0.000	0.000
52	A	72	ARG	1	0.803	0.915	36.287	8.702	8.702	0.000	0.000	0.000	0.000
53	A	73	PRO	0	0.043	0.021	36.565	-0.250	-0.250	0.000	0.000	0.000	0.000
54	A	74	GLU	-1	-0.929	-0.989	35.698	-8.321	-8.321	0.000	0.000	0.000	0.000
55	A	75	GLN	0	-0.046	-0.004	34.205	0.147	0.147	0.000	0.000	0.000	0.000
56	A	76	VAL	0	-0.001	-0.001	30.109	-0.221	-0.221	0.000	0.000	0.000	0.000
57	A	77	ARG	1	0.966	0.985	30.942	8.604	8.604	0.000	0.000	0.000	0.000
58	A	78	GLU	-1	-0.860	-0.929	31.411	-9.664	-9.664	0.000	0.000	0.000	0.000
59	A	79	ASN	0	-0.079	-0.049	29.776	-0.198	-0.198	0.000	0.000	0.000	0.000
60	A	80	VAL	0	0.024	0.013	26.083	-0.509	-0.509	0.000	0.000	0.000	0.000
61	A	81	LEU	0	0.039	0.018	25.871	-0.562	-0.562	0.000	0.000	0.000	0.000
62	A	82	ALA	0	0.000	0.002	26.860	-0.262	-0.262	0.000	0.000	0.000	0.000
63	A	83	VAL	0	-0.009	-0.011	22.908	-0.223	-0.223	0.000	0.000	0.000	0.000
64	A	84	ALA	0	0.018	0.016	22.106	-0.643	-0.643	0.000	0.000	0.000	0.000
65	A	85	LEU	0	0.005	0.009	22.268	-0.567	-0.567	0.000	0.000	0.000	0.000
66	A	86	ASP	-1	-0.788	-0.895	23.727	-12.281	-12.281	0.000	0.000	0.000	0.000
67	A	87	TYR	0	-0.078	-0.075	18.446	-0.596	-0.596	0.000	0.000	0.000	0.000
68	A	88	LEU	0	0.003	0.018	19.044	-0.697	-0.697	0.000	0.000	0.000	0.000
69	A	89	ALA	0	-0.013	0.002	20.574	-0.188	-0.188	0.000	0.000	0.000	0.000
70	A	90	ALA	0	0.003	-0.012	19.474	-0.038	-0.038	0.000	0.000	0.000	0.000
71	A	91	GLY	0	-0.041	-0.019	17.259	-0.288	-0.288	0.000	0.000	0.000	0.000
72	A	92	LEU	0	-0.060	-0.026	14.112	-1.367	-1.367	0.000	0.000	0.000	0.000
73	A	93	ASP	-1	-0.786	-0.893	13.327	-20.272	-20.272	0.000	0.000	0.000	0.000
74	A	94	PRO	0	0.009	-0.012	14.331	-1.308	-1.308	0.000	0.000	0.000	0.000
75	A	95	GLN	0	-0.083	-0.050	14.006	0.232	0.232	0.000	0.000	0.000	0.000
76	A	96	LYS	1	0.815	0.921	8.376	30.692	30.692	0.000	0.000	0.000	0.000
77	A	97	THR	0	-0.010	-0.007	10.240	-2.307	-2.307	0.000	0.000	0.000	0.000
78	A	98	THR	0	-0.023	0.006	12.549	1.507	1.507	0.000	0.000	0.000	0.000
79	A	99	CYS	0	-0.054	-0.005	14.798	0.205	0.205	0.000	0.000	0.000	0.000
80	A	100	VAL	0	0.004	0.000	17.757	0.495	0.495	0.000	0.000	0.000	0.000
81	A	101	VAL	0	0.030	0.014	20.453	0.154	0.154	0.000	0.000	0.000	0.000
82	A	102	GLN	0	-0.014	-0.031	24.001	0.519	0.519	0.000	0.000	0.000	0.000
83	A	103	SER	0	-0.010	-0.006	24.986	0.132	0.132	0.000	0.000	0.000	0.000
84	A	104	ALA	0	-0.012	0.005	26.040	0.270	0.270	0.000	0.000	0.000	0.000
85	A	105	VAL	0	-0.024	-0.006	22.778	-0.055	-0.055	0.000	0.000	0.000	0.000
86	A	106	PRO	0	0.028	0.017	26.011	-0.127	-0.127	0.000	0.000	0.000	0.000
87	A	107	GLU	-1	-0.771	-0.896	24.987	-11.711	-11.711	0.000	0.000	0.000	0.000
88	A	108	LEU	0	-0.007	-0.001	21.487	-0.041	-0.041	0.000	0.000	0.000	0.000
89	A	109	ALA	0	0.005	0.005	25.227	0.156	0.156	0.000	0.000	0.000	0.000
90	A	110	GLU	-1	-0.760	-0.815	28.514	-10.451	-10.451	0.000	0.000	0.000	0.000
91	A	111	LEU	0	0.008	0.008	22.772	0.193	0.193	0.000	0.000	0.000	0.000
92	A	112	THR	0	-0.092	-0.059	26.842	0.211	0.211	0.000	0.000	0.000	0.000
93	A	113	VAL	0	0.005	0.003	28.422	0.181	0.181	0.000	0.000	0.000	0.000
94	A	114	TYR	0	-0.039	-0.048	28.376	0.371	0.371	0.000	0.000	0.000	0.000
95	A	115	PHE	0	0.039	0.000	22.916	0.154	0.154	0.000	0.000	0.000	0.000
96	A	116	LEU	0	-0.035	-0.010	28.872	0.085	0.085	0.000	0.000	0.000	0.000
97	A	117	ASN	0	-0.064	-0.019	32.170	0.473	0.473	0.000	0.000	0.000	0.000
98	A	118	LEU	0	-0.056	-0.017	27.568	0.090	0.090	0.000	0.000	0.000	0.000
99	A	119	VAL	0	0.012	0.009	29.339	-0.186	-0.186	0.000	0.000	0.000	0.000
100	A	120	THR	0	0.031	0.018	31.356	0.292	0.292	0.000	0.000	0.000	0.000
101	A	121	VAL	0	0.070	0.021	34.114	-0.139	-0.139	0.000	0.000	0.000	0.000
102	A	122	SER	0	-0.015	-0.011	36.431	-0.028	-0.028	0.000	0.000	0.000	0.000
103	A	123	HIS	0	0.009	-0.001	28.842	-0.151	-0.151	0.000	0.000	0.000	0.000
104	A	124	LEU	0	0.044	0.021	30.690	-0.171	-0.171	0.000	0.000	0.000	0.000
105	A	125	ARG	1	0.854	0.932	32.944	7.846	7.846	0.000	0.000	0.000	0.000
106	A	126	GLN	0	-0.050	-0.019	34.056	0.141	0.141	0.000	0.000	0.000	0.000
107	A	127	ASN	0	-0.002	0.021	27.308	-0.035	-0.035	0.000	0.000	0.000	0.000
108	A	128	PRO	0	0.018	0.002	29.201	0.212	0.212	0.000	0.000	0.000	0.000
109	A	129	THR	0	-0.008	-0.026	26.880	0.361	0.361	0.000	0.000	0.000	0.000
110	A	130	VAL	0	0.070	0.042	29.982	0.242	0.242	0.000	0.000	0.000	0.000
111	A	131	LYS	1	0.961	0.985	31.722	8.531	8.531	0.000	0.000	0.000	0.000
112	A	132	ALA	0	-0.017	-0.006	32.732	0.304	0.304	0.000	0.000	0.000	0.000
113	A	133	GLU	-1	-0.856	-0.932	29.198	-10.353	-10.353	0.000	0.000	0.000	0.000
114	A	134	ILE	0	-0.022	-0.018	34.044	0.199	0.199	0.000	0.000	0.000	0.000
115	A	135	ALA	0	-0.029	-0.012	37.098	0.237	0.237	0.000	0.000	0.000	0.000
116	A	136	GLN	0	-0.082	-0.036	35.005	0.023	0.023	0.000	0.000	0.000	0.000
117	A	137	LYS	1	0.820	0.893	33.557	9.224	9.224	0.000	0.000	0.000	0.000
118	A	138	GLY	0	0.008	0.019	39.248	0.107	0.107	0.000	0.000	0.000	0.000
119	A	139	TYR	0	-0.015	-0.021	36.127	0.255	0.255	0.000	0.000	0.000	0.000
120	A	140	GLY	0	-0.002	0.003	41.699	0.157	0.157	0.000	0.000	0.000	0.000
121	A	141	GLU	-1	-0.923	-0.973	41.589	-6.936	-6.936	0.000	0.000	0.000	0.000
122	A	142	ARG	1	0.926	0.974	42.402	6.801	6.801	0.000	0.000	0.000	0.000
123	A	143	VAL	0	-0.028	-0.017	36.684	-0.023	-0.023	0.000	0.000	0.000	0.000
124	A	144	PRO	0	0.032	0.026	36.931	0.062	0.062	0.000	0.000	0.000	0.000
125	A	145	ALA	0	0.023	0.009	36.703	-0.233	-0.233	0.000	0.000	0.000	0.000
126	A	146	GLY	0	0.036	0.012	33.948	-0.169	-0.169	0.000	0.000	0.000	0.000
127	A	147	PHE	0	0.012	0.003	31.440	-0.272	-0.272	0.000	0.000	0.000	0.000
128	A	148	PHE	0	-0.016	-0.025	32.236	-0.195	-0.195	0.000	0.000	0.000	0.000
129	A	149	VAL	0	0.010	0.009	30.974	-0.075	-0.075	0.000	0.000	0.000	0.000
130	A	150	TYR	0	-0.034	-0.014	25.959	-0.463	-0.463	0.000	0.000	0.000	0.000
131	A	151	PRO	0	0.011	0.009	25.763	-0.451	-0.451	0.000	0.000	0.000	0.000
132	A	152	VAL	0	0.020	0.011	25.021	-0.462	-0.462	0.000	0.000	0.000	0.000
133	A	153	SER	0	-0.065	-0.042	25.699	-0.233	-0.233	0.000	0.000	0.000	0.000
134	A	154	GLN	0	0.060	0.016	21.874	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	155	ALA	0	0.029	0.013	21.053	-0.729	-0.729	0.000	0.000	0.000	0.000
136	A	156	ALA	0	0.004	-0.001	21.166	-0.560	-0.560	0.000	0.000	0.000	0.000
137	A	157	ASP	-1	-0.807	-0.906	20.260	-14.019	-14.019	0.000	0.000	0.000	0.000
138	A	158	ILE	0	-0.022	-0.028	15.761	-0.939	-0.939	0.000	0.000	0.000	0.000
139	A	159	ALA	0	-0.010	0.007	16.633	-0.991	-0.991	0.000	0.000	0.000	0.000
140	A	160	ALA	0	0.028	0.011	18.409	-0.478	-0.478	0.000	0.000	0.000	0.000
141	A	161	PHE	0	-0.039	-0.016	15.590	-0.228	-0.228	0.000	0.000	0.000	0.000
142	A	162	GLY	0	0.005	0.004	14.412	-1.512	-1.512	0.000	0.000	0.000	0.000
143	A	163	ALA	0	-0.042	-0.013	11.881	-1.920	-1.920	0.000	0.000	0.000	0.000
144	A	164	THR	0	0.030	-0.001	8.871	-0.252	-0.252	0.000	0.000	0.000	0.000
145	A	165	LEU	0	-0.042	-0.019	6.700	0.138	0.138	0.000	0.000	0.000	0.000
146	A	166	VAL	0	0.035	0.019	10.264	0.023	0.023	0.000	0.000	0.000	0.000
147	A	167	PRO	0	-0.028	-0.011	11.838	0.760	0.760	0.000	0.000	0.000	0.000
148	A	168	VAL	0	-0.017	0.007	14.189	0.995	0.995	0.000	0.000	0.000	0.000
149	A	169	GLY	0	0.102	0.045	17.657	-0.122	-0.122	0.000	0.000	0.000	0.000
150	A	170	ASP	-1	-0.796	-0.906	20.890	-12.489	-12.489	0.000	0.000	0.000	0.000
151	A	171	ASP	-1	-0.854	-0.914	23.540	-12.176	-12.176	0.000	0.000	0.000	0.000
152	A	172	GLN	0	-0.011	0.003	20.703	-0.096	-0.096	0.000	0.000	0.000	0.000
153	A	173	LEU	0	0.032	0.022	19.643	-0.316	-0.316	0.000	0.000	0.000	0.000
154	A	174	PRO	0	-0.012	-0.003	22.029	-0.144	-0.144	0.000	0.000	0.000	0.000
155	A	175	MET	0	-0.047	0.002	19.491	0.256	0.256	0.000	0.000	0.000	0.000
156	A	176	LEU	0	0.054	0.019	16.139	0.053	0.053	0.000	0.000	0.000	0.000
157	A	177	GLU	-1	-0.923	-0.961	20.059	-12.848	-12.848	0.000	0.000	0.000	0.000
158	A	178	GLN	0	0.032	0.010	21.997	0.463	0.463	0.000	0.000	0.000	0.000
159	A	179	THR	0	-0.001	-0.004	19.274	0.200	0.200	0.000	0.000	0.000	0.000
160	A	180	ARG	1	0.825	0.920	17.362	14.834	14.834	0.000	0.000	0.000	0.000
161	A	181	GLU	-1	-0.903	-0.926	20.791	-11.057	-11.057	0.000	0.000	0.000	0.000
162	A	182	ILE	0	0.010	0.002	24.303	0.272	0.272	0.000	0.000	0.000	0.000
163	A	183	VAL	0	-0.007	0.002	19.085	0.230	0.230	0.000	0.000	0.000	0.000
164	A	184	ARG	1	0.825	0.897	21.489	13.053	13.053	0.000	0.000	0.000	0.000
165	A	185	ARG	1	0.908	0.963	23.884	10.225	10.225	0.000	0.000	0.000	0.000
166	A	186	PHE	0	0.018	-0.004	24.349	0.352	0.352	0.000	0.000	0.000	0.000
167	A	187	ASN	0	-0.005	-0.031	20.280	0.426	0.426	0.000	0.000	0.000	0.000
168	A	188	ALA	0	-0.018	0.002	24.787	0.131	0.131	0.000	0.000	0.000	0.000
169	A	189	LEU	0	-0.089	-0.031	27.834	0.436	0.436	0.000	0.000	0.000	0.000
170	A	190	TYR	0	0.007	-0.003	27.654	0.357	0.357	0.000	0.000	0.000	0.000
171	A	191	ALA	0	0.003	0.003	26.289	-0.236	-0.236	0.000	0.000	0.000	0.000
172	A	192	PRO	0	-0.024	-0.026	22.506	-0.299	-0.299	0.000	0.000	0.000	0.000
173	A	193	VAL	0	-0.015	0.012	20.570	-0.478	-0.478	0.000	0.000	0.000	0.000
174	A	194	LEU	0	-0.017	0.004	18.986	-0.708	-0.708	0.000	0.000	0.000	0.000
175	A	195	ALA	0	0.019	0.014	13.972	0.129	0.129	0.000	0.000	0.000	0.000
176	A	196	GLU	-1	-0.821	-0.918	16.120	-14.571	-14.571	0.000	0.000	0.000	0.000
177	A	197	PRO	0	-0.021	0.007	13.725	-1.149	-1.149	0.000	0.000	0.000	0.000
178	A	198	GLN	0	0.015	-0.008	11.503	1.718	1.718	0.000	0.000	0.000	0.000
179	A	199	ALA	0	0.021	0.004	12.965	-0.568	-0.568	0.000	0.000	0.000	0.000
180	A	200	GLN	0	0.043	0.021	9.940	0.080	0.080	0.000	0.000	0.000	0.000
181	A	201	LEU	0	-0.028	-0.012	13.060	0.718	0.718	0.000	0.000	0.000	0.000
182	A	202	SER	0	0.008	0.015	16.350	-0.166	-0.166	0.000	0.000	0.000	0.000
183	A	203	ARG	1	0.914	0.931	18.520	12.656	12.656	0.000	0.000	0.000	0.000
184	A	204	VAL	0	-0.026	-0.019	21.887	0.661	0.661	0.000	0.000	0.000	0.000
185	A	205	PRO	0	0.022	0.017	20.656	0.070	0.070	0.000	0.000	0.000	0.000
186	A	206	ARG	1	0.786	0.875	22.634	11.970	11.970	0.000	0.000	0.000	0.000
187	A	207	LEU	0	0.035	0.035	25.892	0.341	0.341	0.000	0.000	0.000	0.000
188	A	208	PRO	0	-0.012	0.004	27.582	0.189	0.189	0.000	0.000	0.000	0.000
189	A	209	GLY	0	0.011	0.012	31.269	-0.193	-0.193	0.000	0.000	0.000	0.000
190	A	210	LEU	0	-0.031	-0.032	34.040	0.005	0.005	0.000	0.000	0.000	0.000
191	A	211	ASP	-1	-0.860	-0.940	36.002	-7.898	-7.898	0.000	0.000	0.000	0.000
192	A	212	GLY	0	-0.015	-0.002	36.637	0.188	0.188	0.000	0.000	0.000	0.000
193	A	213	GLN	0	-0.016	-0.027	36.929	-0.149	-0.149	0.000	0.000	0.000	0.000
194	A	214	ALA	0	0.002	-0.004	34.589	-0.220	-0.220	0.000	0.000	0.000	0.000
195	A	215	LYS	1	0.928	0.972	31.671	9.250	9.250	0.000	0.000	0.000	0.000
196	A	216	MET	0	0.094	0.092	29.292	0.166	0.166	0.000	0.000	0.000	0.000
197	A	217	SER	0	-0.006	-0.005	32.190	-0.325	-0.325	0.000	0.000	0.000	0.000
198	A	218	LYS	1	0.962	0.973	32.073	9.883	9.883	0.000	0.000	0.000	0.000
199	A	219	SER	0	0.009	0.001	35.274	0.080	0.080	0.000	0.000	0.000	0.000
200	A	220	LEU	0	0.020	0.012	37.879	0.183	0.183	0.000	0.000	0.000	0.000
201	A	221	GLY	0	0.016	0.035	39.058	0.151	0.151	0.000	0.000	0.000	0.000
202	A	222	ASN	0	-0.003	-0.010	36.096	-0.219	-0.219	0.000	0.000	0.000	0.000
203	A	223	ALA	0	-0.037	-0.035	33.127	-0.283	-0.283	0.000	0.000	0.000	0.000
204	A	224	ILE	0	-0.006	-0.006	30.781	0.258	0.258	0.000	0.000	0.000	0.000
205	A	225	ALA	0	-0.006	-0.020	29.308	-0.352	-0.352	0.000	0.000	0.000	0.000
206	A	226	LEU	0	0.000	0.018	23.293	0.220	0.220	0.000	0.000	0.000	0.000
207	A	227	GLY	0	0.042	0.023	27.642	-0.184	-0.184	0.000	0.000	0.000	0.000
208	A	228	ASP	-1	-0.856	-0.915	30.613	-9.263	-9.263	0.000	0.000	0.000	0.000
209	A	229	SER	0	0.031	0.006	32.693	-0.217	-0.217	0.000	0.000	0.000	0.000
210	A	230	ALA	0	0.036	0.008	34.163	-0.058	-0.058	0.000	0.000	0.000	0.000
211	A	231	ASP	-1	-0.884	-0.947	35.101	-7.844	-7.844	0.000	0.000	0.000	0.000
212	A	232	GLU	-1	-0.909	-0.954	37.241	-7.964	-7.964	0.000	0.000	0.000	0.000
213	A	233	VAL	0	-0.030	-0.015	32.086	0.005	0.005	0.000	0.000	0.000	0.000
214	A	234	ALA	0	-0.010	-0.014	35.298	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	235	ARG	1	0.950	0.946	37.465	7.592	7.592	0.000	0.000	0.000	0.000
216	A	236	LYS	1	0.928	0.980	35.147	9.082	9.082	0.000	0.000	0.000	0.000
217	A	237	VAL	0	0.010	0.005	34.519	0.085	0.085	0.000	0.000	0.000	0.000
218	A	238	MET	0	-0.101	-0.047	37.407	0.210	0.210	0.000	0.000	0.000	0.000
219	A	239	GLY	0	0.024	0.021	40.952	0.172	0.172	0.000	0.000	0.000	0.000
220	A	240	MET	0	-0.036	0.024	34.221	0.011	0.011	0.000	0.000	0.000	0.000
221	A	241	TYR	0	0.000	0.015	39.455	0.176	0.176	0.000	0.000	0.000	0.000
222	A	242	THR	0	-0.011	-0.043	39.253	-0.213	-0.213	0.000	0.000	0.000	0.000
223	A	243	ASP	-1	-0.796	-0.920	40.402	-7.624	-7.624	0.000	0.000	0.000	0.000
224	A	244	PRO	0	-0.016	-0.003	42.993	0.087	0.087	0.000	0.000	0.000	0.000
225	A	245	GLY	0	-0.002	0.013	45.880	0.169	0.169	0.000	0.000	0.000	0.000
226	A	246	HIS	1	0.774	0.873	43.652	7.440	7.440	0.000	0.000	0.000	0.000
227	A	247	LEU	0	0.033	0.020	46.756	0.008	0.008	0.000	0.000	0.000	0.000
228	A	248	ARG	1	0.802	0.863	49.253	6.221	6.221	0.000	0.000	0.000	0.000
229	A	249	ALA	0	-0.022	-0.031	46.623	-0.085	-0.085	0.000	0.000	0.000	0.000
230	A	250	SER	0	-0.001	-0.001	46.934	-0.091	-0.091	0.000	0.000	0.000	0.000
231	A	251	ASP	-1	-0.782	-0.828	48.455	-6.363	-6.363	0.000	0.000	0.000	0.000
232	A	252	PRO	0	0.051	0.050	45.004	-0.146	-0.146	0.000	0.000	0.000	0.000
233	A	253	GLY	0	0.010	-0.004	42.981	0.072	0.072	0.000	0.000	0.000	0.000
234	A	254	ARG	1	0.872	0.910	39.546	7.663	7.663	0.000	0.000	0.000	0.000
235	A	255	VAL	0	0.017	0.010	33.944	-0.028	-0.028	0.000	0.000	0.000	0.000
236	A	256	GLU	-1	-0.830	-0.923	35.551	-8.816	-8.816	0.000	0.000	0.000	0.000
237	A	257	GLY	0	0.007	0.005	35.034	0.276	0.276	0.000	0.000	0.000	0.000
238	A	258	ASN	0	0.036	0.029	36.236	-0.158	-0.158	0.000	0.000	0.000	0.000
239	A	259	PRO	0	0.024	0.013	33.907	-0.277	-0.277	0.000	0.000	0.000	0.000
240	A	260	VAL	0	0.004	-0.013	33.168	-0.301	-0.301	0.000	0.000	0.000	0.000
241	A	261	PHE	0	0.007	-0.011	33.179	-0.252	-0.252	0.000	0.000	0.000	0.000
242	A	262	THR	0	-0.027	0.009	28.701	-0.226	-0.226	0.000	0.000	0.000	0.000
243	A	263	PHE	0	0.014	-0.004	28.468	-0.414	-0.414	0.000	0.000	0.000	0.000
244	A	264	LEU	0	-0.035	-0.023	28.224	-0.347	-0.347	0.000	0.000	0.000	0.000
245	A	265	ASP	-1	-0.843	-0.931	27.210	-11.551	-11.551	0.000	0.000	0.000	0.000
246	A	266	ALA	0	0.013	0.024	24.032	-0.469	-0.469	0.000	0.000	0.000	0.000
247	A	267	PHE	0	-0.051	-0.035	23.225	-0.505	-0.505	0.000	0.000	0.000	0.000
248	A	268	ASP	-1	-0.856	-0.924	24.464	-11.812	-11.812	0.000	0.000	0.000	0.000
249	A	269	PRO	0	-0.056	-0.022	22.447	-0.293	-0.293	0.000	0.000	0.000	0.000
250	A	270	ASP	-1	-0.846	-0.933	22.774	-12.195	-12.195	0.000	0.000	0.000	0.000
251	A	271	PRO	0	0.056	0.014	23.513	0.574	0.574	0.000	0.000	0.000	0.000
252	A	272	ALA	0	0.008	0.008	26.448	0.444	0.444	0.000	0.000	0.000	0.000
253	A	273	ARG	1	0.889	0.943	27.638	11.680	11.680	0.000	0.000	0.000	0.000
254	A	274	VAL	0	-0.005	0.007	27.711	0.447	0.447	0.000	0.000	0.000	0.000
255	A	275	GLN	0	-0.055	-0.047	30.332	0.109	0.109	0.000	0.000	0.000	0.000
256	A	276	ALA	0	0.030	0.024	32.119	0.339	0.339	0.000	0.000	0.000	0.000
257	A	277	LEU	0	-0.024	-0.021	34.100	0.350	0.350	0.000	0.000	0.000	0.000
258	A	278	LYS	1	0.807	0.896	29.837	10.769	10.769	0.000	0.000	0.000	0.000
259	A	279	ASP	-1	-0.865	-0.915	35.791	-8.697	-8.697	0.000	0.000	0.000	0.000
260	A	280	GLN	0	-0.022	-0.023	37.901	0.236	0.236	0.000	0.000	0.000	0.000
261	A	281	TYR	0	-0.115	-0.066	39.120	0.223	0.223	0.000	0.000	0.000	0.000
262	A	282	ARG	1	0.888	0.954	35.777	8.689	8.689	0.000	0.000	0.000	0.000
263	A	283	ALA	0	-0.018	0.010	41.790	0.132	0.132	0.000	0.000	0.000	0.000
264	A	284	GLY	0	0.032	0.013	44.187	0.171	0.171	0.000	0.000	0.000	0.000
265	A	285	GLY	0	-0.023	-0.014	46.066	0.013	0.013	0.000	0.000	0.000	0.000
266	A	286	LEU	0	-0.048	-0.010	39.401	-0.018	-0.018	0.000	0.000	0.000	0.000
267	A	287	GLY	0	0.066	0.007	42.812	-0.031	-0.031	0.000	0.000	0.000	0.000
268	A	288	ASP	-1	-0.769	-0.849	41.605	-7.641	-7.641	0.000	0.000	0.000	0.000
269	A	289	VAL	0	0.012	-0.003	41.111	-0.193	-0.193	0.000	0.000	0.000	0.000
270	A	290	LYS	1	0.895	0.944	40.924	7.342	7.342	0.000	0.000	0.000	0.000
271	A	291	VAL	0	0.074	0.052	36.172	-0.183	-0.183	0.000	0.000	0.000	0.000
272	A	292	LYS	1	0.864	0.928	36.440	7.532	7.532	0.000	0.000	0.000	0.000
273	A	293	LYS	1	0.892	0.936	36.929	7.987	7.987	0.000	0.000	0.000	0.000
274	A	294	HIS	1	0.840	0.915	31.175	9.873	9.873	0.000	0.000	0.000	0.000
275	A	295	LEU	0	0.040	0.025	30.969	-0.240	-0.240	0.000	0.000	0.000	0.000
276	A	296	ILE	0	-0.026	0.002	32.360	-0.208	-0.208	0.000	0.000	0.000	0.000
277	A	297	ASP	-1	-0.845	-0.899	32.371	-9.841	-9.841	0.000	0.000	0.000	0.000
278	A	298	VAL	0	0.024	0.018	27.602	-0.273	-0.273	0.000	0.000	0.000	0.000
279	A	299	LEU	0	0.013	-0.001	28.261	-0.379	-0.379	0.000	0.000	0.000	0.000
280	A	300	ASN	0	-0.044	-0.033	29.263	-0.220	-0.220	0.000	0.000	0.000	0.000
281	A	301	GLY	0	-0.009	0.003	28.247	-0.109	-0.109	0.000	0.000	0.000	0.000
282	A	302	VAL	0	-0.004	0.001	22.896	-0.361	-0.361	0.000	0.000	0.000	0.000
283	A	303	LEU	0	0.009	-0.019	24.633	-0.346	-0.346	0.000	0.000	0.000	0.000
284	A	304	ALA	0	-0.034	-0.001	27.191	0.011	0.011	0.000	0.000	0.000	0.000
285	A	305	PRO	0	0.001	0.014	22.690	0.101	0.101	0.000	0.000	0.000	0.000
286	A	306	ILE	0	0.013	0.021	22.876	0.013	0.013	0.000	0.000	0.000	0.000
287	A	307	ARG	1	0.893	0.940	24.413	10.416	10.416	0.000	0.000	0.000	0.000
288	A	308	THR	0	-0.054	-0.021	26.799	0.532	0.532	0.000	0.000	0.000	0.000
289	A	309	ARG	1	0.920	0.959	19.321	15.797	15.797	0.000	0.000	0.000	0.000
290	A	310	ARG	1	0.799	0.876	25.032	11.214	11.214	0.000	0.000	0.000	0.000
291	A	311	ALA	0	0.029	0.023	27.141	0.171	0.171	0.000	0.000	0.000	0.000
292	A	312	GLU	-1	-0.960	-0.990	25.397	-12.370	-12.370	0.000	0.000	0.000	0.000
293	A	313	TYR	0	0.025	-0.010	20.864	0.013	0.013	0.000	0.000	0.000	0.000
294	A	314	GLU	-1	-0.909	-0.947	27.189	-10.168	-10.168	0.000	0.000	0.000	0.000
295	A	315	ARG	1	0.891	0.954	30.649	9.809	9.809	0.000	0.000	0.000	0.000
296	A	316	ASP	-1	-0.890	-0.940	27.592	-11.299	-11.299	0.000	0.000	0.000	0.000
297	A	317	PRO	0	0.041	0.015	28.125	-0.432	-0.432	0.000	0.000	0.000	0.000
298	A	318	ASP	-1	-0.873	-0.947	28.888	-10.377	-10.377	0.000	0.000	0.000	0.000
299	A	319	ALA	0	-0.050	-0.015	24.293	-0.423	-0.423	0.000	0.000	0.000	0.000
300	A	320	VAL	0	-0.006	-0.006	24.019	-0.632	-0.632	0.000	0.000	0.000	0.000
301	A	321	LEU	0	0.016	0.010	24.632	-0.352	-0.352	0.000	0.000	0.000	0.000
302	A	322	ARG	1	0.962	1.003	23.440	12.681	12.681	0.000	0.000	0.000	0.000
303	A	323	PHE	0	0.017	0.014	16.722	-0.465	-0.465	0.000	0.000	0.000	0.000
304	A	324	VAL	0	0.017	0.000	20.325	-0.660	-0.660	0.000	0.000	0.000	0.000
305	A	325	THR	0	-0.048	-0.026	22.637	-0.146	-0.146	0.000	0.000	0.000	0.000
306	A	326	GLU	-1	-0.890	-0.953	20.515	-14.638	-14.638	0.000	0.000	0.000	0.000
307	A	327	GLY	0	-0.016	0.000	18.110	-0.700	-0.700	0.000	0.000	0.000	0.000
308	A	328	THR	0	0.039	-0.012	18.960	-0.416	-0.416	0.000	0.000	0.000	0.000
309	A	329	ALA	0	-0.049	-0.010	21.667	0.058	0.058	0.000	0.000	0.000	0.000
310	A	330	ARG	1	0.912	0.949	13.821	20.878	20.878	0.000	0.000	0.000	0.000
311	A	331	GLY	0	0.005	-0.005	17.948	-0.592	-0.592	0.000	0.000	0.000	0.000
312	A	332	ARG	1	0.819	0.892	18.882	12.105	12.105	0.000	0.000	0.000	0.000
313	A	333	GLU	-1	-0.945	-0.959	18.689	-16.107	-16.107	0.000	0.000	0.000	0.000
314	A	334	VAL	0	0.004	-0.010	15.721	0.077	0.077	0.000	0.000	0.000	0.000
315	A	335	ALA	0	0.017	0.013	18.987	0.202	0.202	0.000	0.000	0.000	0.000
316	A	336	ALA	0	0.007	0.000	21.118	0.544	0.544	0.000	0.000	0.000	0.000
317	A	337	GLN	0	-0.064	-0.026	19.002	0.383	0.383	0.000	0.000	0.000	0.000
318	A	338	THR	0	-0.039	-0.021	18.992	0.360	0.360	0.000	0.000	0.000	0.000
319	A	339	LEU	0	-0.008	-0.006	21.469	0.454	0.454	0.000	0.000	0.000	0.000
320	A	340	GLY	0	-0.019	-0.001	24.908	0.574	0.574	0.000	0.000	0.000	0.000
321	A	341	GLN	0	-0.040	-0.015	21.623	0.678	0.678	0.000	0.000	0.000	0.000
322	A	342	VAL	0	0.005	0.001	23.701	0.446	0.446	0.000	0.000	0.000	0.000
323	A	343	ARG	1	0.864	0.897	26.210	11.452	11.452	0.000	0.000	0.000	0.000
324	A	344	ARG	1	0.959	0.993	26.669	11.584	11.584	0.000	0.000	0.000	0.000
325	A	345	ALA	0	-0.047	-0.024	26.239	0.301	0.301	0.000	0.000	0.000	0.000
326	A	346	MET	0	-0.038	-0.026	28.399	0.156	0.156	0.000	0.000	0.000	0.000
327	A	347	ARG	1	0.838	0.936	31.174	9.513	9.513	0.000	0.000	0.000	0.000
328	A	348	LEU	0	0.034	0.024	32.163	0.332	0.332	0.000	0.000	0.000	0.000
329	A	349	PHE	0	-0.036	-0.028	35.128	0.003	0.003	0.000	0.000	0.000	0.000
330	A	350	GLY	0	-0.009	-0.007	37.121	-0.013	-0.013	0.000	0.000	0.000	0.000
331	A	351	HIS	-1	-0.892	-0.937	31.589	-10.193	-10.193	0.000	0.000	0.000	0.000

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