FMO DATABASE

FMODB ID: MRY1Z

Calculation Name: 1V5W-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1V5W

Chain ID: A

ChEMBL ID:

UniProt ID: Q14565

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
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	239
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3031183.318189
FMO2-HF: Nuclear repulsion	2937584.310267
FMO2-HF: Total energy	-93599.007922
FMO2-MP2: Total energy	-93871.882813

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:83:PRO)

Summations of interaction energy for fragment #1(A:83:PRO)

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.
-123.636	-115.581	2.724	-4.558	-6.22	-0.048

Interaction energy analysis for fragmet #1(A:83:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.842 / q_NPA : 0.903

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	85	PHE	0	0.038	0.021	2.466	5.382	10.075	1.731	-2.460	-3.964	-0.021
4	A	86	LEU	0	0.011	0.016	2.563	-23.787	-20.510	0.994	-2.093	-2.177	-0.027
5	A	87	THR	0	-0.026	-0.026	4.756	5.073	5.158	-0.001	-0.005	-0.079	0.000
6	A	88	ALA	0	0.057	0.013	7.258	1.618	1.618	0.000	0.000	0.000	0.000
7	A	89	PHE	0	0.009	0.011	10.719	1.523	1.523	0.000	0.000	0.000	0.000
8	A	90	GLU	-1	-0.820	-0.918	6.504	-39.848	-39.848	0.000	0.000	0.000	0.000
9	A	91	TYR	0	0.031	0.015	9.986	0.464	0.464	0.000	0.000	0.000	0.000
10	A	92	SER	0	0.027	0.003	11.309	1.947	1.947	0.000	0.000	0.000	0.000
11	A	93	GLU	-1	-0.983	-0.992	12.536	-18.650	-18.650	0.000	0.000	0.000	0.000
12	A	94	LYS	1	0.890	0.948	10.363	27.366	27.366	0.000	0.000	0.000	0.000
13	A	95	ARG	1	0.920	0.954	14.955	17.272	17.272	0.000	0.000	0.000	0.000
14	A	96	LYS	1	0.889	0.953	17.463	15.643	15.643	0.000	0.000	0.000	0.000
15	A	97	MET	0	-0.030	-0.009	17.575	0.740	0.740	0.000	0.000	0.000	0.000
16	A	98	VAL	0	0.006	0.017	19.174	0.192	0.192	0.000	0.000	0.000	0.000
17	A	99	PHE	0	-0.024	-0.011	21.614	0.482	0.482	0.000	0.000	0.000	0.000
18	A	100	HIS	0	0.015	0.013	25.289	-0.181	-0.181	0.000	0.000	0.000	0.000
19	A	101	ILE	0	-0.048	-0.017	28.343	0.275	0.275	0.000	0.000	0.000	0.000
20	A	102	THR	0	-0.041	-0.037	31.045	0.164	0.164	0.000	0.000	0.000	0.000
21	A	103	THR	0	0.008	-0.037	34.559	0.122	0.122	0.000	0.000	0.000	0.000
22	A	104	GLY	0	-0.022	-0.008	36.600	0.187	0.187	0.000	0.000	0.000	0.000
23	A	105	SER	0	-0.078	-0.045	39.104	0.254	0.254	0.000	0.000	0.000	0.000
24	A	106	GLN	0	0.027	-0.006	38.886	-0.269	-0.269	0.000	0.000	0.000	0.000
25	A	107	GLU	-1	-0.849	-0.919	38.815	-7.486	-7.486	0.000	0.000	0.000	0.000
26	A	108	PHE	0	-0.005	-0.023	36.132	-0.146	-0.146	0.000	0.000	0.000	0.000
27	A	109	ASP	-1	-0.684	-0.804	34.867	-9.112	-9.112	0.000	0.000	0.000	0.000
28	A	110	LYS	1	0.917	0.965	34.097	7.812	7.812	0.000	0.000	0.000	0.000
29	A	111	LEU	0	-0.061	-0.027	34.718	-0.150	-0.150	0.000	0.000	0.000	0.000
30	A	112	LEU	0	-0.028	-0.008	31.357	-0.171	-0.171	0.000	0.000	0.000	0.000
31	A	113	GLY	0	0.006	0.016	30.160	-0.335	-0.335	0.000	0.000	0.000	0.000
32	A	114	GLY	0	-0.029	-0.024	30.473	-0.179	-0.179	0.000	0.000	0.000	0.000
33	A	115	GLY	0	-0.024	-0.013	31.633	0.190	0.190	0.000	0.000	0.000	0.000
34	A	116	ILE	0	-0.041	-0.027	28.001	-0.211	-0.211	0.000	0.000	0.000	0.000
35	A	117	GLU	-1	-0.807	-0.889	22.705	-13.546	-13.546	0.000	0.000	0.000	0.000
36	A	118	SER	0	-0.020	-0.037	21.527	0.036	0.036	0.000	0.000	0.000	0.000
37	A	119	MET	0	-0.064	-0.031	15.058	-0.498	-0.498	0.000	0.000	0.000	0.000
38	A	120	ALA	0	0.029	0.020	19.964	-0.259	-0.259	0.000	0.000	0.000	0.000
39	A	121	ILE	0	-0.030	-0.004	22.531	0.303	0.303	0.000	0.000	0.000	0.000
40	A	122	THR	0	-0.008	-0.004	24.948	0.215	0.215	0.000	0.000	0.000	0.000
41	A	123	GLU	-1	-0.819	-0.931	28.445	-9.909	-9.909	0.000	0.000	0.000	0.000
42	A	124	ALA	0	-0.036	-0.016	31.220	0.166	0.166	0.000	0.000	0.000	0.000
43	A	125	PHE	0	0.023	0.007	33.976	0.156	0.156	0.000	0.000	0.000	0.000
44	A	126	GLY	0	-0.023	-0.031	37.147	0.086	0.086	0.000	0.000	0.000	0.000
45	A	127	GLU	-1	-0.840	-0.902	40.938	-6.695	-6.695	0.000	0.000	0.000	0.000
46	A	128	PHE	0	0.034	0.037	44.137	-0.110	-0.110	0.000	0.000	0.000	0.000
47	A	129	ARG	1	0.854	0.926	46.216	6.821	6.821	0.000	0.000	0.000	0.000
48	A	130	THR	0	0.020	0.001	40.864	0.082	0.082	0.000	0.000	0.000	0.000
49	A	131	GLY	0	-0.034	-0.019	43.153	0.059	0.059	0.000	0.000	0.000	0.000
50	A	132	LYS	0	0.037	0.026	37.794	0.036	0.036	0.000	0.000	0.000	0.000
51	A	133	THR	0	0.058	0.050	38.693	-0.114	-0.114	0.000	0.000	0.000	0.000
52	A	134	GLN	0	0.011	0.006	40.813	-0.040	-0.040	0.000	0.000	0.000	0.000
53	A	135	LEU	0	-0.003	0.004	36.071	0.008	0.008	0.000	0.000	0.000	0.000
54	A	136	SER	0	0.028	-0.003	36.379	-0.217	-0.217	0.000	0.000	0.000	0.000
55	A	137	HIS	0	0.000	0.006	37.105	-0.097	-0.097	0.000	0.000	0.000	0.000
56	A	138	THR	0	0.011	-0.008	39.130	0.075	0.075	0.000	0.000	0.000	0.000
57	A	139	LEU	0	0.021	0.021	32.863	-0.029	-0.029	0.000	0.000	0.000	0.000
58	A	140	CYS	0	-0.073	-0.026	34.736	-0.220	-0.220	0.000	0.000	0.000	0.000
59	A	141	VAL	0	0.013	0.011	36.490	0.021	0.021	0.000	0.000	0.000	0.000
60	A	142	THR	0	-0.005	-0.030	35.403	-0.135	-0.135	0.000	0.000	0.000	0.000
61	A	143	ALA	0	0.025	0.008	31.140	-0.137	-0.137	0.000	0.000	0.000	0.000
62	A	144	GLN	0	-0.037	-0.011	32.120	-0.127	-0.127	0.000	0.000	0.000	0.000
63	A	145	LEU	0	-0.049	-0.011	34.731	0.139	0.139	0.000	0.000	0.000	0.000
64	A	146	PRO	0	-0.004	0.002	33.421	-0.198	-0.198	0.000	0.000	0.000	0.000
65	A	147	GLY	0	-0.011	-0.007	32.884	0.320	0.320	0.000	0.000	0.000	0.000
66	A	148	ALA	0	-0.019	-0.015	32.268	-0.144	-0.144	0.000	0.000	0.000	0.000
67	A	149	GLY	0	0.017	0.002	28.507	-0.237	-0.237	0.000	0.000	0.000	0.000
68	A	150	GLY	0	-0.027	-0.002	27.780	-0.342	-0.342	0.000	0.000	0.000	0.000
69	A	151	TYR	0	0.012	0.018	27.441	-0.226	-0.226	0.000	0.000	0.000	0.000
70	A	152	PRO	0	-0.010	-0.017	27.785	0.393	0.393	0.000	0.000	0.000	0.000
71	A	153	GLY	0	0.041	0.039	30.098	0.375	0.375	0.000	0.000	0.000	0.000
72	A	154	GLY	0	-0.053	-0.065	30.007	-0.307	-0.307	0.000	0.000	0.000	0.000
73	A	155	LYS	1	0.853	0.930	29.763	9.529	9.529	0.000	0.000	0.000	0.000
74	A	156	ILE	0	-0.008	0.003	29.770	-0.405	-0.405	0.000	0.000	0.000	0.000
75	A	157	ILE	0	-0.010	0.008	28.035	0.209	0.209	0.000	0.000	0.000	0.000
76	A	158	PHE	0	0.023	-0.010	31.091	-0.070	-0.070	0.000	0.000	0.000	0.000
77	A	159	ILE	0	-0.009	-0.001	29.810	0.192	0.192	0.000	0.000	0.000	0.000
78	A	160	ASP	-1	-0.718	-0.854	33.932	-8.012	-8.012	0.000	0.000	0.000	0.000
79	A	161	THR	0	-0.054	-0.035	35.547	0.166	0.166	0.000	0.000	0.000	0.000
80	A	162	GLU	-1	-0.814	-0.884	38.332	-7.695	-7.695	0.000	0.000	0.000	0.000
81	A	163	ASN	0	-0.100	-0.057	41.386	0.146	0.146	0.000	0.000	0.000	0.000
82	A	164	THR	0	-0.045	-0.033	42.302	0.292	0.292	0.000	0.000	0.000	0.000
83	A	165	PHE	0	0.011	0.007	39.301	0.104	0.104	0.000	0.000	0.000	0.000
84	A	166	ARG	1	0.839	0.909	42.207	7.139	7.139	0.000	0.000	0.000	0.000
85	A	167	PRO	0	0.055	0.021	42.722	0.005	0.005	0.000	0.000	0.000	0.000
86	A	168	ASP	-1	-0.936	-0.966	44.214	-6.537	-6.537	0.000	0.000	0.000	0.000
87	A	169	ARG	1	0.929	0.956	44.797	6.851	6.851	0.000	0.000	0.000	0.000
88	A	170	LEU	0	-0.006	0.016	39.854	-0.046	-0.046	0.000	0.000	0.000	0.000
89	A	171	ARG	1	0.965	0.983	43.509	6.396	6.396	0.000	0.000	0.000	0.000
90	A	172	ASP	-1	-0.857	-0.931	46.307	-6.455	-6.455	0.000	0.000	0.000	0.000
91	A	173	ILE	0	-0.049	-0.020	41.672	0.033	0.033	0.000	0.000	0.000	0.000
92	A	174	ALA	0	-0.014	-0.008	43.405	-0.031	-0.031	0.000	0.000	0.000	0.000
93	A	175	ASP	-1	-0.839	-0.898	44.366	-6.556	-6.556	0.000	0.000	0.000	0.000
94	A	176	ARG	1	0.765	0.879	42.639	7.389	7.389	0.000	0.000	0.000	0.000
95	A	177	PHE	0	-0.037	-0.032	40.058	-0.047	-0.047	0.000	0.000	0.000	0.000
96	A	178	ASN	0	-0.082	-0.027	43.569	0.040	0.040	0.000	0.000	0.000	0.000
97	A	179	VAL	0	-0.009	-0.002	40.659	-0.053	-0.053	0.000	0.000	0.000	0.000
98	A	180	ASP	-1	-0.832	-0.932	43.749	-7.058	-7.058	0.000	0.000	0.000	0.000
99	A	181	HIS	0	-0.049	-0.050	43.632	-0.120	-0.120	0.000	0.000	0.000	0.000
100	A	182	ASP	-1	-0.950	-0.960	43.617	-7.430	-7.430	0.000	0.000	0.000	0.000
101	A	183	ALA	0	0.049	0.018	40.226	-0.187	-0.187	0.000	0.000	0.000	0.000
102	A	184	VAL	0	-0.035	-0.020	39.296	-0.226	-0.226	0.000	0.000	0.000	0.000
103	A	185	LEU	0	-0.061	-0.036	39.154	-0.192	-0.192	0.000	0.000	0.000	0.000
104	A	186	ASP	-1	-0.885	-0.931	38.731	-8.476	-8.476	0.000	0.000	0.000	0.000
105	A	187	ASN	0	-0.037	-0.019	35.216	-0.515	-0.515	0.000	0.000	0.000	0.000
106	A	188	VAL	0	-0.053	-0.020	34.319	-0.345	-0.345	0.000	0.000	0.000	0.000
107	A	189	LEU	0	0.021	0.010	31.977	0.200	0.200	0.000	0.000	0.000	0.000
108	A	190	TYR	0	-0.074	-0.057	33.933	-0.122	-0.122	0.000	0.000	0.000	0.000
109	A	191	ALA	0	0.008	0.002	33.939	0.017	0.017	0.000	0.000	0.000	0.000
110	A	192	ARG	1	0.825	0.940	35.980	7.896	7.896	0.000	0.000	0.000	0.000
111	A	193	ALA	0	0.010	0.001	34.835	-0.165	-0.165	0.000	0.000	0.000	0.000
112	A	194	TYR	0	-0.031	-0.028	36.774	0.288	0.288	0.000	0.000	0.000	0.000
113	A	195	THR	0	0.013	0.009	36.801	0.067	0.067	0.000	0.000	0.000	0.000
114	A	196	SER	0	-0.009	-0.045	34.047	-0.230	-0.230	0.000	0.000	0.000	0.000
115	A	197	GLU	-1	-0.979	-0.979	31.574	-10.336	-10.336	0.000	0.000	0.000	0.000
116	A	198	HIS	0	0.100	0.047	31.758	-0.203	-0.203	0.000	0.000	0.000	0.000
117	A	199	GLN	0	0.023	-0.006	31.099	-0.351	-0.351	0.000	0.000	0.000	0.000
118	A	200	MET	0	-0.017	-0.005	24.112	-0.347	-0.347	0.000	0.000	0.000	0.000
119	A	201	GLU	-1	-0.899	-0.932	27.553	-10.959	-10.959	0.000	0.000	0.000	0.000
120	A	202	LEU	0	-0.081	-0.035	28.828	-0.172	-0.172	0.000	0.000	0.000	0.000
121	A	203	LEU	0	0.005	-0.004	24.915	-0.265	-0.265	0.000	0.000	0.000	0.000
122	A	204	ASP	-1	-0.801	-0.896	22.778	-14.454	-14.454	0.000	0.000	0.000	0.000
123	A	205	TYR	0	-0.034	-0.007	23.783	-0.369	-0.369	0.000	0.000	0.000	0.000
124	A	206	VAL	0	-0.020	-0.022	24.526	-0.093	-0.093	0.000	0.000	0.000	0.000
125	A	207	ALA	0	-0.006	0.002	20.161	-0.280	-0.280	0.000	0.000	0.000	0.000
126	A	208	ALA	0	0.007	0.004	21.488	-0.348	-0.348	0.000	0.000	0.000	0.000
127	A	209	LYS	1	0.826	0.890	22.871	11.075	11.075	0.000	0.000	0.000	0.000
128	A	210	PHE	0	-0.024	-0.025	21.338	0.311	0.311	0.000	0.000	0.000	0.000
129	A	211	HIS	0	0.004	0.019	15.054	-0.760	-0.760	0.000	0.000	0.000	0.000
130	A	212	GLU	-1	-0.925	-0.926	20.067	-11.926	-11.926	0.000	0.000	0.000	0.000
131	A	213	GLU	-1	-0.901	-0.940	22.384	-13.676	-13.676	0.000	0.000	0.000	0.000
132	A	214	ALA	0	0.034	0.012	19.451	-0.055	-0.055	0.000	0.000	0.000	0.000
133	A	215	GLY	0	-0.022	-0.014	21.519	0.523	0.523	0.000	0.000	0.000	0.000
134	A	216	ILE	0	0.001	-0.002	23.326	0.496	0.496	0.000	0.000	0.000	0.000
135	A	217	PHE	0	0.001	0.000	25.293	0.528	0.528	0.000	0.000	0.000	0.000
136	A	218	LYS	1	0.837	0.943	24.301	12.169	12.169	0.000	0.000	0.000	0.000
137	A	219	LEU	0	0.026	0.015	26.436	-0.191	-0.191	0.000	0.000	0.000	0.000
138	A	220	LEU	0	0.014	0.022	25.492	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	221	ILE	0	-0.019	-0.017	28.473	-0.090	-0.090	0.000	0.000	0.000	0.000
140	A	222	ILE	0	-0.006	0.002	28.374	0.080	0.080	0.000	0.000	0.000	0.000
141	A	223	ASP	-1	-0.817	-0.875	32.426	-8.390	-8.390	0.000	0.000	0.000	0.000
142	A	224	SER	0	-0.017	-0.029	35.443	0.112	0.112	0.000	0.000	0.000	0.000
143	A	225	ILE	0	0.043	0.017	28.487	0.099	0.099	0.000	0.000	0.000	0.000
144	A	226	MET	0	-0.008	-0.021	32.183	0.029	0.029	0.000	0.000	0.000	0.000
145	A	227	ALA	0	-0.037	-0.007	34.226	0.149	0.149	0.000	0.000	0.000	0.000
146	A	228	LEU	0	0.035	0.023	35.720	0.181	0.181	0.000	0.000	0.000	0.000
147	A	229	PHE	0	0.079	0.035	30.484	0.142	0.142	0.000	0.000	0.000	0.000
148	A	230	ARG	1	0.804	0.903	35.559	8.037	8.037	0.000	0.000	0.000	0.000
149	A	231	VAL	0	-0.016	0.007	38.746	0.242	0.242	0.000	0.000	0.000	0.000
150	A	232	ASP	-1	-0.821	-0.895	37.199	-8.356	-8.356	0.000	0.000	0.000	0.000
151	A	233	PHE	0	-0.031	-0.007	38.195	-0.060	-0.060	0.000	0.000	0.000	0.000
152	A	234	SER	0	0.075	0.022	39.168	0.228	0.228	0.000	0.000	0.000	0.000
153	A	235	GLY	0	-0.027	-0.015	41.425	0.103	0.103	0.000	0.000	0.000	0.000
154	A	236	ARG	1	0.907	0.933	40.872	7.244	7.244	0.000	0.000	0.000	0.000
155	A	237	GLY	0	0.017	0.024	41.029	-0.054	-0.054	0.000	0.000	0.000	0.000
156	A	238	GLU	-1	-0.868	-0.935	36.966	-8.738	-8.738	0.000	0.000	0.000	0.000
157	A	239	LEU	0	-0.035	-0.028	35.880	-0.166	-0.166	0.000	0.000	0.000	0.000
158	A	240	ALA	0	-0.006	0.010	33.312	-0.287	-0.287	0.000	0.000	0.000	0.000
159	A	241	GLU	-1	-0.797	-0.907	31.633	-10.466	-10.466	0.000	0.000	0.000	0.000
160	A	242	ARG	1	0.863	0.947	31.913	8.643	8.643	0.000	0.000	0.000	0.000
161	A	243	GLN	0	-0.004	-0.013	30.520	-0.037	-0.037	0.000	0.000	0.000	0.000
162	A	244	GLN	0	-0.013	0.000	27.023	-0.821	-0.821	0.000	0.000	0.000	0.000
163	A	245	LYS	1	0.917	0.955	27.065	10.284	10.284	0.000	0.000	0.000	0.000
164	A	246	LEU	0	0.027	0.018	27.943	-0.269	-0.269	0.000	0.000	0.000	0.000
165	A	247	ALA	0	0.024	0.016	23.825	-0.301	-0.301	0.000	0.000	0.000	0.000
166	A	248	GLN	0	-0.006	0.014	23.261	-0.313	-0.313	0.000	0.000	0.000	0.000
167	A	249	MET	0	0.025	0.018	23.442	-0.374	-0.374	0.000	0.000	0.000	0.000
168	A	250	LEU	0	0.001	-0.015	23.724	-0.463	-0.463	0.000	0.000	0.000	0.000
169	A	251	SER	0	-0.012	-0.016	19.042	-0.452	-0.452	0.000	0.000	0.000	0.000
170	A	252	ARG	1	0.765	0.880	19.215	14.384	14.384	0.000	0.000	0.000	0.000
171	A	253	LEU	0	0.048	0.010	20.733	-0.342	-0.342	0.000	0.000	0.000	0.000
172	A	254	GLN	0	0.030	0.010	18.521	0.149	0.149	0.000	0.000	0.000	0.000
173	A	255	LYS	1	0.813	0.896	13.681	21.201	21.201	0.000	0.000	0.000	0.000
174	A	256	ILE	0	-0.004	0.008	17.220	-0.643	-0.643	0.000	0.000	0.000	0.000
175	A	257	SER	0	0.000	-0.005	19.461	-0.338	-0.338	0.000	0.000	0.000	0.000
176	A	258	GLU	-1	-0.952	-0.987	15.677	-18.454	-18.454	0.000	0.000	0.000	0.000
177	A	259	GLU	-1	-0.921	-0.938	12.905	-23.788	-23.788	0.000	0.000	0.000	0.000
178	A	260	TYR	0	-0.049	-0.051	15.264	-0.582	-0.582	0.000	0.000	0.000	0.000
179	A	261	ASN	0	-0.081	-0.013	17.981	0.907	0.907	0.000	0.000	0.000	0.000
180	A	262	VAL	0	0.006	0.008	19.454	0.676	0.676	0.000	0.000	0.000	0.000
181	A	263	ALA	0	0.036	0.038	22.794	-0.272	-0.272	0.000	0.000	0.000	0.000
182	A	264	VAL	0	-0.024	-0.014	24.230	0.333	0.333	0.000	0.000	0.000	0.000
183	A	265	PHE	0	-0.012	-0.007	26.773	0.147	0.147	0.000	0.000	0.000	0.000
184	A	266	VAL	0	0.022	0.004	28.981	0.046	0.046	0.000	0.000	0.000	0.000
185	A	267	THR	0	-0.030	-0.044	31.732	0.077	0.077	0.000	0.000	0.000	0.000
186	A	268	ASN	0	0.029	-0.025	33.273	0.089	0.089	0.000	0.000	0.000	0.000
187	A	269	GLN	0	-0.034	-0.011	36.448	0.051	0.051	0.000	0.000	0.000	0.000
188	A	270	MET	-1	-0.948	-0.946	35.544	-8.394	-8.394	0.000	0.000	0.000	0.000
189	A	290	GLY	0	0.041	0.009	29.188	0.028	0.028	0.000	0.000	0.000	0.000
190	A	291	HIS	0	-0.028	-0.017	29.535	-0.124	-0.124	0.000	0.000	0.000	0.000
191	A	292	ILE	0	0.012	-0.005	26.375	-0.146	-0.146	0.000	0.000	0.000	0.000
192	A	293	LEU	0	0.002	-0.011	26.538	-0.429	-0.429	0.000	0.000	0.000	0.000
193	A	294	ALA	0	-0.039	-0.004	28.243	0.080	0.080	0.000	0.000	0.000	0.000
194	A	295	HIS	0	-0.001	-0.004	20.194	-0.530	-0.530	0.000	0.000	0.000	0.000
195	A	296	ALA	0	-0.016	0.003	22.862	-0.415	-0.415	0.000	0.000	0.000	0.000
196	A	297	SER	0	-0.025	-0.018	23.470	-0.206	-0.206	0.000	0.000	0.000	0.000
197	A	298	THR	0	0.066	0.037	21.056	0.386	0.386	0.000	0.000	0.000	0.000
198	A	299	THR	0	0.005	0.002	24.336	0.177	0.177	0.000	0.000	0.000	0.000
199	A	300	ARG	1	0.848	0.943	27.871	10.132	10.132	0.000	0.000	0.000	0.000
200	A	301	ILE	0	0.053	0.027	31.056	0.270	0.270	0.000	0.000	0.000	0.000
201	A	302	SER	0	-0.014	-0.007	34.299	0.109	0.109	0.000	0.000	0.000	0.000
202	A	303	LEU	0	-0.005	-0.003	37.723	0.127	0.127	0.000	0.000	0.000	0.000
203	A	304	ARG	1	0.865	0.919	40.899	7.127	7.127	0.000	0.000	0.000	0.000
204	A	305	LYS	1	0.830	0.905	44.599	6.537	6.537	0.000	0.000	0.000	0.000
205	A	306	GLY	0	0.001	0.004	47.940	0.063	0.063	0.000	0.000	0.000	0.000
206	A	307	ARG	1	0.927	0.950	49.997	5.812	5.812	0.000	0.000	0.000	0.000
207	A	308	GLY	0	0.006	0.003	52.916	0.006	0.006	0.000	0.000	0.000	0.000
208	A	309	GLU	-1	-0.780	-0.893	50.333	-6.508	-6.508	0.000	0.000	0.000	0.000
209	A	310	LEU	0	0.068	0.037	48.839	-0.147	-0.147	0.000	0.000	0.000	0.000
210	A	311	ARG	1	0.787	0.880	43.886	7.161	7.161	0.000	0.000	0.000	0.000
211	A	312	ILE	0	0.009	0.017	43.363	0.003	0.003	0.000	0.000	0.000	0.000
212	A	313	ALA	0	0.006	0.005	38.354	-0.035	-0.035	0.000	0.000	0.000	0.000
213	A	314	LYS	1	0.933	0.965	38.129	7.951	7.951	0.000	0.000	0.000	0.000
214	A	315	ILE	0	0.051	0.034	31.871	-0.053	-0.053	0.000	0.000	0.000	0.000
215	A	316	TYR	0	-0.076	-0.037	32.663	0.191	0.191	0.000	0.000	0.000	0.000
216	A	317	ASP	-1	-0.888	-0.963	27.923	-10.907	-10.907	0.000	0.000	0.000	0.000
217	A	318	SER	0	0.025	-0.005	27.549	-0.073	-0.073	0.000	0.000	0.000	0.000
218	A	319	PRO	0	0.009	0.007	23.602	0.254	0.254	0.000	0.000	0.000	0.000
219	A	320	GLU	-1	-0.969	-0.981	26.044	-11.556	-11.556	0.000	0.000	0.000	0.000
220	A	321	MET	0	-0.036	0.010	29.040	0.229	0.229	0.000	0.000	0.000	0.000
221	A	322	PRO	0	0.001	0.004	31.826	0.165	0.165	0.000	0.000	0.000	0.000
222	A	323	GLU	-1	-0.930	-0.961	35.385	-8.529	-8.529	0.000	0.000	0.000	0.000
223	A	324	ASN	0	-0.111	-0.054	38.330	0.152	0.152	0.000	0.000	0.000	0.000
224	A	325	GLU	-1	-0.845	-0.930	39.084	-7.385	-7.385	0.000	0.000	0.000	0.000
225	A	326	ALA	0	0.017	0.016	39.633	-0.038	-0.038	0.000	0.000	0.000	0.000
226	A	327	THR	0	-0.063	-0.035	41.536	0.065	0.065	0.000	0.000	0.000	0.000
227	A	328	PHE	0	-0.033	-0.011	41.491	-0.038	-0.038	0.000	0.000	0.000	0.000
228	A	329	ALA	0	0.029	0.015	44.781	0.133	0.133	0.000	0.000	0.000	0.000
229	A	330	ILE	0	-0.107	-0.061	44.813	-0.220	-0.220	0.000	0.000	0.000	0.000
230	A	331	THR	0	-0.021	-0.008	47.053	0.184	0.184	0.000	0.000	0.000	0.000
231	A	332	ALA	0	-0.008	-0.006	47.674	-0.108	-0.108	0.000	0.000	0.000	0.000
232	A	333	GLY	0	0.068	0.042	46.662	-0.114	-0.114	0.000	0.000	0.000	0.000
233	A	334	GLY	0	0.019	0.008	43.465	-0.140	-0.140	0.000	0.000	0.000	0.000
234	A	335	ILE	0	-0.025	-0.014	40.552	0.200	0.200	0.000	0.000	0.000	0.000
235	A	336	GLY	0	0.037	0.037	42.845	-0.068	-0.068	0.000	0.000	0.000	0.000
236	A	337	ASP	-1	-0.782	-0.875	43.245	-7.480	-7.480	0.000	0.000	0.000	0.000
237	A	338	ALA	0	-0.065	-0.037	45.631	0.157	0.157	0.000	0.000	0.000	0.000
238	A	339	LYS	1	0.859	0.939	48.482	6.342	6.342	0.000	0.000	0.000	0.000
239	A	340	GLU	-2	-1.843	-1.913	51.275	-11.796	-11.796	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:83:PRO)