FMO DATABASE

FMODB ID: 3MM5L

Calculation Name: 2UWC-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2UWC

Chain ID: A

ChEMBL ID:

UniProt ID: Q07524

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	269
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3874798.076356
FMO2-HF: Nuclear repulsion	3767309.281267
FMO2-HF: Total energy	-107488.795088
FMO2-MP2: Total energy	-107804.607462

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:3:PRO)

Summations of interaction energy for fragment #1(A:3: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.
-97.3	-91.553	15.619	-7.968	-13.395	-0.096

Interaction energy analysis for fragmet #1(A:3:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.836 / q_NPA : 0.910

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	5	SER	0	0.067	0.040	3.865	1.770	2.918	-0.012	-0.404	-0.732	0.002
132	A	134	TRP	0	-0.005	-0.005	2.574	-7.273	-4.583	1.732	-1.345	-3.077	-0.019
133	A	135	PHE	0	-0.004	-0.022	4.617	-2.362	-2.230	-0.001	-0.013	-0.117	0.000
158	A	160	VAL	0	-0.023	-0.006	3.503	-0.282	-0.078	0.005	-0.047	-0.161	0.000
245	A	247	TRP	0	0.007	-0.005	2.159	-22.333	-21.146	13.897	-6.105	-8.979	-0.079
246	A	248	VAL	0	0.010	0.001	4.216	-2.524	-2.364	-0.001	-0.021	-0.138	0.000
250	A	252	TYR	0	-0.010	-0.008	4.224	-0.798	-0.572	-0.001	-0.033	-0.191	0.000
4	A	6	PRO	0	0.072	0.033	5.436	1.869	1.869	0.000	0.000	0.000	0.000
5	A	7	GLY	0	-0.041	-0.011	8.083	2.907	2.907	0.000	0.000	0.000	0.000
6	A	8	TYR	0	-0.048	-0.041	11.167	2.059	2.059	0.000	0.000	0.000	0.000
7	A	9	TYR	0	0.003	-0.009	7.818	-2.500	-2.500	0.000	0.000	0.000	0.000
8	A	10	PRO	0	0.030	0.032	12.219	1.283	1.283	0.000	0.000	0.000	0.000
9	A	11	SER	0	-0.040	-0.038	12.667	1.415	1.415	0.000	0.000	0.000	0.000
10	A	12	SER	0	-0.087	-0.062	14.218	1.103	1.103	0.000	0.000	0.000	0.000
11	A	13	GLN	0	-0.008	0.007	15.997	1.207	1.207	0.000	0.000	0.000	0.000
12	A	14	ILE	0	-0.021	0.005	18.665	0.885	0.885	0.000	0.000	0.000	0.000
13	A	15	THR	0	-0.013	-0.013	19.912	-0.381	-0.381	0.000	0.000	0.000	0.000
14	A	16	SER	0	-0.051	-0.052	20.832	-0.136	-0.136	0.000	0.000	0.000	0.000
15	A	17	LEU	0	-0.070	-0.017	22.570	0.532	0.532	0.000	0.000	0.000	0.000
16	A	18	GLY	0	0.038	0.011	24.747	-0.384	-0.384	0.000	0.000	0.000	0.000
17	A	19	PHE	0	-0.004	-0.020	26.876	0.213	0.213	0.000	0.000	0.000	0.000
18	A	20	ASP	-1	-0.833	-0.938	28.102	-9.401	-9.401	0.000	0.000	0.000	0.000
19	A	21	GLN	0	-0.054	-0.015	29.137	0.092	0.092	0.000	0.000	0.000	0.000
20	A	22	GLY	0	-0.019	-0.008	28.753	0.045	0.045	0.000	0.000	0.000	0.000
21	A	23	TYR	0	-0.065	-0.027	23.818	-0.110	-0.110	0.000	0.000	0.000	0.000
22	A	24	THR	0	0.044	0.027	30.068	0.316	0.316	0.000	0.000	0.000	0.000
23	A	25	ASN	0	-0.050	-0.048	31.572	-0.026	-0.026	0.000	0.000	0.000	0.000
24	A	26	LEU	0	-0.049	-0.014	32.248	0.213	0.213	0.000	0.000	0.000	0.000
25	A	27	TRP	0	0.045	0.013	29.091	0.344	0.344	0.000	0.000	0.000	0.000
26	A	28	GLY	0	0.074	0.052	33.038	-0.270	-0.270	0.000	0.000	0.000	0.000
27	A	29	PRO	0	0.019	0.029	33.597	-0.215	-0.215	0.000	0.000	0.000	0.000
28	A	30	GLN	0	0.017	0.001	35.169	-0.108	-0.108	0.000	0.000	0.000	0.000
29	A	31	HIS	1	0.718	0.838	31.569	9.084	9.084	0.000	0.000	0.000	0.000
30	A	32	GLN	0	0.092	0.055	29.895	-0.462	-0.462	0.000	0.000	0.000	0.000
31	A	33	ARG	1	0.770	0.853	29.714	9.851	9.851	0.000	0.000	0.000	0.000
32	A	34	VAL	0	0.011	0.010	29.291	-0.394	-0.394	0.000	0.000	0.000	0.000
33	A	35	ASP	-1	-0.830	-0.870	28.099	-9.662	-9.662	0.000	0.000	0.000	0.000
34	A	36	GLN	0	-0.015	-0.027	28.153	-0.517	-0.517	0.000	0.000	0.000	0.000
35	A	37	GLY	0	0.035	0.030	28.265	-0.132	-0.132	0.000	0.000	0.000	0.000
36	A	38	SER	0	-0.003	-0.026	23.782	-0.139	-0.139	0.000	0.000	0.000	0.000
37	A	39	LEU	0	-0.052	-0.005	24.591	0.507	0.507	0.000	0.000	0.000	0.000
38	A	40	THR	0	-0.011	-0.006	24.370	-0.673	-0.673	0.000	0.000	0.000	0.000
39	A	41	ILE	0	0.015	0.014	25.076	0.510	0.510	0.000	0.000	0.000	0.000
40	A	42	TRP	0	-0.021	-0.009	26.124	-0.414	-0.414	0.000	0.000	0.000	0.000
41	A	43	LEU	0	-0.029	0.012	27.832	0.275	0.275	0.000	0.000	0.000	0.000
42	A	44	ASP	-1	-0.823	-0.909	29.563	-9.012	-9.012	0.000	0.000	0.000	0.000
43	A	45	SER	0	-0.024	-0.045	32.429	0.127	0.127	0.000	0.000	0.000	0.000
44	A	46	THR	0	-0.084	-0.021	35.355	0.311	0.311	0.000	0.000	0.000	0.000
45	A	47	SER	0	-0.042	-0.049	34.314	0.235	0.235	0.000	0.000	0.000	0.000
46	A	48	GLY	0	0.066	0.036	30.830	-0.227	-0.227	0.000	0.000	0.000	0.000
47	A	49	SER	0	-0.061	-0.033	29.459	0.279	0.279	0.000	0.000	0.000	0.000
48	A	50	GLY	0	0.066	0.026	28.444	-0.458	-0.458	0.000	0.000	0.000	0.000
49	A	51	PHE	0	-0.041	-0.001	23.450	0.432	0.432	0.000	0.000	0.000	0.000
50	A	52	LYS	1	0.908	0.954	28.623	8.822	8.822	0.000	0.000	0.000	0.000
51	A	53	SER	0	0.008	0.005	28.053	0.019	0.019	0.000	0.000	0.000	0.000
52	A	54	ILE	0	-0.029	-0.022	29.878	0.247	0.247	0.000	0.000	0.000	0.000
53	A	55	ASN	0	-0.021	-0.008	31.280	0.452	0.452	0.000	0.000	0.000	0.000
54	A	56	ARG	1	0.916	0.980	31.228	8.242	8.242	0.000	0.000	0.000	0.000
55	A	57	TYR	0	0.008	-0.024	28.138	0.118	0.118	0.000	0.000	0.000	0.000
56	A	58	ARG	1	0.810	0.879	30.090	9.324	9.324	0.000	0.000	0.000	0.000
57	A	59	SER	0	0.050	0.015	26.471	-0.174	-0.174	0.000	0.000	0.000	0.000
58	A	60	GLY	0	-0.020	-0.024	23.961	0.334	0.334	0.000	0.000	0.000	0.000
59	A	61	TYR	0	0.034	0.033	14.477	-0.138	-0.138	0.000	0.000	0.000	0.000
60	A	62	PHE	0	0.019	0.003	19.746	0.673	0.673	0.000	0.000	0.000	0.000
61	A	63	GLY	0	0.048	0.015	17.406	-0.734	-0.734	0.000	0.000	0.000	0.000
62	A	64	ALA	0	-0.006	0.008	17.015	0.960	0.960	0.000	0.000	0.000	0.000
63	A	65	ASN	0	0.015	0.023	15.028	-2.069	-2.069	0.000	0.000	0.000	0.000
64	A	66	ILE	0	-0.042	-0.022	15.264	1.084	1.084	0.000	0.000	0.000	0.000
65	A	67	LYS	1	0.849	0.923	14.955	14.760	14.760	0.000	0.000	0.000	0.000
66	A	68	LEU	0	-0.025	-0.012	15.468	1.000	1.000	0.000	0.000	0.000	0.000
67	A	69	GLN	0	0.044	0.033	18.188	0.070	0.070	0.000	0.000	0.000	0.000
68	A	70	SER	0	0.054	0.020	18.301	-0.363	-0.363	0.000	0.000	0.000	0.000
69	A	71	GLY	0	-0.005	-0.002	20.156	0.713	0.713	0.000	0.000	0.000	0.000
70	A	72	TYR	0	-0.054	-0.045	21.649	-0.505	-0.505	0.000	0.000	0.000	0.000
71	A	73	THR	0	0.030	0.017	20.902	0.104	0.104	0.000	0.000	0.000	0.000
72	A	74	ALA	0	-0.036	-0.004	23.266	-0.213	-0.213	0.000	0.000	0.000	0.000
73	A	75	GLY	0	0.031	0.010	24.364	0.424	0.424	0.000	0.000	0.000	0.000
74	A	76	VAL	0	-0.018	0.008	23.977	0.255	0.255	0.000	0.000	0.000	0.000
75	A	77	ILE	0	-0.031	-0.006	21.289	-0.648	-0.648	0.000	0.000	0.000	0.000
76	A	78	THR	0	-0.005	0.005	19.856	0.546	0.546	0.000	0.000	0.000	0.000
77	A	79	SER	0	0.000	0.004	20.058	-0.605	-0.605	0.000	0.000	0.000	0.000
78	A	80	PHE	0	0.001	0.006	18.834	0.410	0.410	0.000	0.000	0.000	0.000
79	A	81	TYR	0	0.025	0.010	19.951	-0.621	-0.621	0.000	0.000	0.000	0.000
80	A	82	LEU	0	-0.024	0.004	22.469	0.371	0.371	0.000	0.000	0.000	0.000
81	A	83	SER	0	0.012	-0.039	24.933	0.114	0.114	0.000	0.000	0.000	0.000
82	A	84	ASN	0	-0.001	-0.017	28.279	0.242	0.242	0.000	0.000	0.000	0.000
83	A	85	ASN	0	0.096	0.041	31.510	0.471	0.471	0.000	0.000	0.000	0.000
84	A	86	GLN	0	0.002	0.009	33.418	0.072	0.072	0.000	0.000	0.000	0.000
85	A	87	ASP	-1	-0.842	-0.891	35.343	-8.440	-8.440	0.000	0.000	0.000	0.000
86	A	88	TYR	0	-0.043	-0.033	34.869	0.355	0.355	0.000	0.000	0.000	0.000
87	A	89	PRO	0	-0.001	0.001	36.209	-0.159	-0.159	0.000	0.000	0.000	0.000
88	A	90	GLY	0	0.006	0.006	35.402	0.210	0.210	0.000	0.000	0.000	0.000
89	A	91	LYS	1	0.931	0.975	35.775	7.501	7.501	0.000	0.000	0.000	0.000
90	A	92	HIS	0	-0.002	0.008	29.299	0.349	0.349	0.000	0.000	0.000	0.000
91	A	93	ASP	-1	-0.735	-0.834	29.026	-9.757	-9.757	0.000	0.000	0.000	0.000
92	A	94	GLU	-1	-0.863	-0.908	25.430	-10.679	-10.679	0.000	0.000	0.000	0.000
93	A	95	ILE	0	0.007	0.004	20.396	-0.257	-0.257	0.000	0.000	0.000	0.000
94	A	96	ASP	-1	-0.837	-0.927	20.632	-12.925	-12.925	0.000	0.000	0.000	0.000
95	A	97	ILE	0	-0.029	-0.019	14.480	-0.933	-0.933	0.000	0.000	0.000	0.000
96	A	98	GLU	-1	-0.849	-0.925	17.556	-12.742	-12.742	0.000	0.000	0.000	0.000
97	A	99	PHE	0	-0.037	-0.021	13.336	-0.963	-0.963	0.000	0.000	0.000	0.000
98	A	100	LEU	0	-0.006	-0.011	17.527	0.944	0.944	0.000	0.000	0.000	0.000
99	A	101	GLY	0	0.060	0.034	18.429	-0.825	-0.825	0.000	0.000	0.000	0.000
100	A	102	THR	0	-0.098	-0.064	17.671	0.556	0.556	0.000	0.000	0.000	0.000
101	A	103	ILE	0	0.012	0.015	20.811	0.387	0.387	0.000	0.000	0.000	0.000
102	A	104	PRO	0	0.028	-0.001	20.565	-0.609	-0.609	0.000	0.000	0.000	0.000
103	A	105	GLY	0	0.020	0.004	19.376	0.443	0.443	0.000	0.000	0.000	0.000
104	A	106	LYS	1	0.838	0.940	17.175	13.097	13.097	0.000	0.000	0.000	0.000
105	A	107	PRO	0	0.025	0.010	12.891	0.341	0.341	0.000	0.000	0.000	0.000
106	A	108	TYR	0	0.029	0.011	14.025	1.108	1.108	0.000	0.000	0.000	0.000
107	A	109	THR	0	-0.076	-0.039	13.742	-0.867	-0.867	0.000	0.000	0.000	0.000
108	A	110	LEU	0	-0.007	0.019	10.990	0.927	0.927	0.000	0.000	0.000	0.000
109	A	111	GLN	0	0.032	0.000	14.034	-0.664	-0.664	0.000	0.000	0.000	0.000
110	A	112	THR	0	0.008	0.013	14.011	0.183	0.183	0.000	0.000	0.000	0.000
111	A	113	ASN	0	-0.006	-0.016	16.845	0.129	0.129	0.000	0.000	0.000	0.000
112	A	114	VAL	0	0.026	0.005	20.527	-0.232	-0.232	0.000	0.000	0.000	0.000
113	A	115	PHE	0	0.021	0.017	23.435	0.182	0.182	0.000	0.000	0.000	0.000
114	A	116	ILE	0	-0.016	-0.027	26.518	-0.182	-0.182	0.000	0.000	0.000	0.000
115	A	117	GLU	-1	-0.975	-0.988	29.905	-8.510	-8.510	0.000	0.000	0.000	0.000
116	A	118	GLY	0	0.005	0.015	32.108	0.309	0.309	0.000	0.000	0.000	0.000
117	A	119	SER	0	-0.045	-0.006	30.255	-0.274	-0.274	0.000	0.000	0.000	0.000
118	A	120	GLY	0	-0.016	-0.016	31.612	0.265	0.265	0.000	0.000	0.000	0.000
119	A	121	ASP	-1	-0.921	-0.954	34.036	-8.243	-8.243	0.000	0.000	0.000	0.000
120	A	122	TYR	0	-0.060	-0.040	37.154	0.091	0.091	0.000	0.000	0.000	0.000
121	A	123	ASN	0	-0.003	-0.003	33.680	0.004	0.004	0.000	0.000	0.000	0.000
122	A	124	ILE	0	0.021	0.015	28.522	-0.092	-0.092	0.000	0.000	0.000	0.000
123	A	125	ILE	0	-0.007	-0.011	29.256	-0.281	-0.281	0.000	0.000	0.000	0.000
124	A	126	GLY	0	-0.013	0.013	25.568	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	127	ARG	1	0.824	0.895	22.792	11.327	11.327	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.751	-0.843	20.048	-13.370	-13.370	0.000	0.000	0.000	0.000
127	A	129	LEU	0	-0.018	-0.001	13.307	-0.114	-0.114	0.000	0.000	0.000	0.000
128	A	130	ARG	1	0.846	0.919	14.963	14.321	14.321	0.000	0.000	0.000	0.000
129	A	131	ILE	0	0.029	0.014	7.985	-0.542	-0.542	0.000	0.000	0.000	0.000
130	A	132	HIS	0	0.027	0.021	10.404	1.313	1.313	0.000	0.000	0.000	0.000
131	A	133	LEU	0	0.015	-0.003	7.589	-1.800	-1.800	0.000	0.000	0.000	0.000
134	A	136	ASP	-1	-0.767	-0.857	7.216	-18.037	-18.037	0.000	0.000	0.000	0.000
135	A	137	PRO	0	-0.026	-0.013	11.034	-0.176	-0.176	0.000	0.000	0.000	0.000
136	A	138	THR	0	-0.045	-0.026	12.475	1.460	1.460	0.000	0.000	0.000	0.000
137	A	139	GLN	0	-0.044	-0.016	13.223	1.417	1.417	0.000	0.000	0.000	0.000
138	A	140	ASP	-1	-0.880	-0.935	12.565	-18.121	-18.121	0.000	0.000	0.000	0.000
139	A	141	TYR	0	-0.070	-0.052	13.601	-0.427	-0.427	0.000	0.000	0.000	0.000
140	A	142	HIS	1	0.817	0.905	8.201	26.249	26.249	0.000	0.000	0.000	0.000
141	A	143	ASN	0	-0.009	-0.005	10.997	1.285	1.285	0.000	0.000	0.000	0.000
142	A	144	TYR	0	0.020	-0.001	11.004	-2.017	-2.017	0.000	0.000	0.000	0.000
143	A	145	ALA	0	0.012	0.008	13.634	1.262	1.262	0.000	0.000	0.000	0.000
144	A	146	ILE	0	-0.010	0.006	15.068	-0.941	-0.941	0.000	0.000	0.000	0.000
145	A	147	TYR	0	-0.005	-0.008	17.436	0.573	0.573	0.000	0.000	0.000	0.000
146	A	148	TRP	0	-0.004	-0.009	19.028	-0.236	-0.236	0.000	0.000	0.000	0.000
147	A	149	THR	0	0.057	0.043	22.444	0.521	0.521	0.000	0.000	0.000	0.000
148	A	150	PRO	0	0.038	0.001	25.000	-0.067	-0.067	0.000	0.000	0.000	0.000
149	A	151	SER	0	-0.045	-0.012	24.956	0.230	0.230	0.000	0.000	0.000	0.000
150	A	152	GLU	-1	-0.816	-0.897	20.340	-15.208	-15.208	0.000	0.000	0.000	0.000
151	A	153	ILE	0	0.022	0.021	18.826	0.256	0.256	0.000	0.000	0.000	0.000
152	A	154	ILE	0	-0.050	-0.025	14.027	-0.573	-0.573	0.000	0.000	0.000	0.000
153	A	155	PHE	0	0.030	0.019	13.673	0.343	0.343	0.000	0.000	0.000	0.000
154	A	156	PHE	0	-0.015	-0.023	10.583	-1.492	-1.492	0.000	0.000	0.000	0.000
155	A	157	VAL	0	0.025	-0.001	7.488	1.534	1.534	0.000	0.000	0.000	0.000
156	A	158	ASP	-1	-0.812	-0.891	6.281	-34.618	-34.618	0.000	0.000	0.000	0.000
157	A	159	ASP	-1	-0.785	-0.868	7.095	-24.809	-24.809	0.000	0.000	0.000	0.000
159	A	161	PRO	0	-0.033	0.002	6.987	1.492	1.492	0.000	0.000	0.000	0.000
160	A	162	ILE	0	0.017	-0.011	7.325	-2.007	-2.007	0.000	0.000	0.000	0.000
161	A	163	ARG	1	0.826	0.910	9.657	16.731	16.731	0.000	0.000	0.000	0.000
162	A	164	ARG	1	0.858	0.920	13.355	15.659	15.659	0.000	0.000	0.000	0.000
163	A	165	TYR	0	-0.037	-0.037	16.379	-0.175	-0.175	0.000	0.000	0.000	0.000
164	A	166	PRO	0	0.006	-0.001	19.894	0.270	0.270	0.000	0.000	0.000	0.000
165	A	167	ARG	1	0.820	0.881	22.723	10.188	10.188	0.000	0.000	0.000	0.000
166	A	168	LYS	1	0.855	0.923	23.633	12.626	12.626	0.000	0.000	0.000	0.000
167	A	169	SER	0	0.008	0.003	28.003	0.318	0.318	0.000	0.000	0.000	0.000
168	A	170	ASP	-1	-0.811	-0.891	30.260	-9.562	-9.562	0.000	0.000	0.000	0.000
169	A	171	ALA	0	0.037	0.020	31.805	-0.107	-0.107	0.000	0.000	0.000	0.000
170	A	172	THR	0	-0.025	-0.006	27.960	-0.171	-0.171	0.000	0.000	0.000	0.000
171	A	173	PHE	0	-0.032	-0.011	23.510	-0.559	-0.559	0.000	0.000	0.000	0.000
172	A	174	PRO	0	0.048	0.028	25.510	0.373	0.373	0.000	0.000	0.000	0.000
173	A	175	LEU	0	-0.015	-0.001	28.300	-0.194	-0.194	0.000	0.000	0.000	0.000
174	A	176	ARG	1	0.783	0.877	31.126	9.235	9.235	0.000	0.000	0.000	0.000
175	A	177	PRO	0	-0.026	-0.027	31.066	-0.283	-0.283	0.000	0.000	0.000	0.000
176	A	178	MET	0	-0.002	0.022	26.417	-0.056	-0.056	0.000	0.000	0.000	0.000
177	A	179	TRP	0	-0.093	-0.058	29.761	0.097	0.097	0.000	0.000	0.000	0.000
178	A	180	VAL	0	0.016	0.007	23.794	-0.273	-0.273	0.000	0.000	0.000	0.000
179	A	181	TYR	0	-0.030	-0.037	25.312	0.585	0.585	0.000	0.000	0.000	0.000
180	A	182	GLY	0	0.041	0.021	24.034	-0.675	-0.675	0.000	0.000	0.000	0.000
181	A	183	SER	0	-0.063	-0.021	24.048	0.683	0.683	0.000	0.000	0.000	0.000
182	A	184	VAL	0	0.010	0.009	23.760	-0.560	-0.560	0.000	0.000	0.000	0.000
183	A	185	TRP	0	-0.005	-0.015	24.466	0.794	0.794	0.000	0.000	0.000	0.000
184	A	186	ASP	-1	-0.734	-0.821	26.787	-10.420	-10.420	0.000	0.000	0.000	0.000
185	A	187	ALA	0	0.032	0.019	25.809	0.230	0.230	0.000	0.000	0.000	0.000
186	A	188	SER	0	-0.028	-0.075	27.894	-0.080	-0.080	0.000	0.000	0.000	0.000
187	A	189	SER	0	-0.059	-0.027	30.058	0.176	0.176	0.000	0.000	0.000	0.000
188	A	190	TRP	0	0.012	0.009	27.613	0.059	0.059	0.000	0.000	0.000	0.000
189	A	191	ALA	0	-0.034	0.009	26.311	-0.388	-0.388	0.000	0.000	0.000	0.000
190	A	192	THR	0	-0.062	-0.031	25.607	0.095	0.095	0.000	0.000	0.000	0.000
191	A	193	GLU	-1	-0.765	-0.884	27.674	-9.749	-9.749	0.000	0.000	0.000	0.000
192	A	194	ASN	0	-0.005	-0.023	28.637	0.038	0.038	0.000	0.000	0.000	0.000
193	A	195	GLY	0	0.008	0.011	25.618	-0.101	-0.101	0.000	0.000	0.000	0.000
194	A	196	LYS	1	0.879	0.931	19.097	14.470	14.470	0.000	0.000	0.000	0.000
195	A	197	TYR	0	0.030	0.028	25.223	0.234	0.234	0.000	0.000	0.000	0.000
196	A	198	LYS	1	0.908	0.943	26.874	9.093	9.093	0.000	0.000	0.000	0.000
197	A	199	ALA	0	0.032	0.030	28.414	-0.165	-0.165	0.000	0.000	0.000	0.000
198	A	200	ASP	-1	-0.834	-0.902	29.071	-9.170	-9.170	0.000	0.000	0.000	0.000
199	A	201	TYR	0	-0.001	-0.055	30.411	-0.195	-0.195	0.000	0.000	0.000	0.000
200	A	202	ARG	1	0.831	0.909	32.243	9.335	9.335	0.000	0.000	0.000	0.000
201	A	203	TYR	0	-0.099	-0.051	27.625	0.063	0.063	0.000	0.000	0.000	0.000
202	A	204	GLN	0	0.061	0.061	28.513	-0.295	-0.295	0.000	0.000	0.000	0.000
203	A	205	PRO	0	0.005	0.011	29.192	-0.071	-0.071	0.000	0.000	0.000	0.000
204	A	206	PHE	0	0.022	0.011	24.963	-0.370	-0.370	0.000	0.000	0.000	0.000
205	A	207	VAL	0	-0.023	-0.033	23.802	0.139	0.139	0.000	0.000	0.000	0.000
206	A	208	GLY	0	0.035	0.018	21.467	-0.623	-0.623	0.000	0.000	0.000	0.000
207	A	209	LYS	1	0.864	0.926	20.542	12.891	12.891	0.000	0.000	0.000	0.000
208	A	210	TYR	0	-0.023	-0.039	19.754	-0.771	-0.771	0.000	0.000	0.000	0.000
209	A	211	GLU	-1	-0.791	-0.867	19.559	-12.986	-12.986	0.000	0.000	0.000	0.000
210	A	212	ASP	-1	-0.819	-0.899	18.533	-15.422	-15.422	0.000	0.000	0.000	0.000
211	A	213	PHE	0	0.001	0.003	19.496	-0.587	-0.587	0.000	0.000	0.000	0.000
212	A	214	LYS	1	0.881	0.941	16.813	16.473	16.473	0.000	0.000	0.000	0.000
213	A	215	LEU	0	-0.010	-0.003	21.141	-0.181	-0.181	0.000	0.000	0.000	0.000
214	A	216	GLY	0	0.022	0.012	22.433	0.201	0.201	0.000	0.000	0.000	0.000
215	A	217	SER	0	-0.012	-0.019	23.373	-0.331	-0.331	0.000	0.000	0.000	0.000
216	A	218	CYS	0	-0.041	-0.007	25.909	0.247	0.247	0.000	0.000	0.000	0.000
217	A	219	THR	0	0.049	0.016	29.416	-0.077	-0.077	0.000	0.000	0.000	0.000
218	A	220	VAL	0	-0.028	-0.020	31.989	0.010	0.010	0.000	0.000	0.000	0.000
219	A	221	GLU	-1	-0.888	-0.943	34.582	-7.858	-7.858	0.000	0.000	0.000	0.000
220	A	222	ALA	0	-0.033	0.009	33.193	0.124	0.124	0.000	0.000	0.000	0.000
221	A	223	ALA	0	0.069	0.035	35.167	0.092	0.092	0.000	0.000	0.000	0.000
222	A	224	SER	0	0.023	0.006	34.739	-0.275	-0.275	0.000	0.000	0.000	0.000
223	A	225	SER	0	-0.012	0.001	34.232	-0.144	-0.144	0.000	0.000	0.000	0.000
224	A	226	CYS	0	-0.057	0.005	30.260	-0.341	-0.341	0.000	0.000	0.000	0.000
225	A	227	ASN	0	0.046	0.001	27.413	0.067	0.067	0.000	0.000	0.000	0.000
226	A	228	PRO	0	-0.014	-0.015	23.219	0.016	0.016	0.000	0.000	0.000	0.000
227	A	229	ALA	0	-0.013	0.011	21.241	0.093	0.093	0.000	0.000	0.000	0.000
228	A	230	SER	0	-0.023	-0.015	19.908	-0.227	-0.227	0.000	0.000	0.000	0.000
229	A	231	VAL	0	0.053	0.019	15.669	-0.501	-0.501	0.000	0.000	0.000	0.000
230	A	232	SER	0	-0.033	-0.027	15.175	-1.315	-1.315	0.000	0.000	0.000	0.000
231	A	233	PRO	0	-0.016	0.009	15.859	0.838	0.838	0.000	0.000	0.000	0.000
232	A	234	TYR	0	-0.017	-0.036	18.953	0.058	0.058	0.000	0.000	0.000	0.000
233	A	235	GLY	0	0.024	0.031	20.740	0.467	0.467	0.000	0.000	0.000	0.000
234	A	236	GLN	0	0.013	0.014	19.869	0.293	0.293	0.000	0.000	0.000	0.000
235	A	237	LEU	0	-0.019	0.011	13.422	-0.443	-0.443	0.000	0.000	0.000	0.000
236	A	238	SER	0	0.026	0.011	14.245	-0.027	-0.027	0.000	0.000	0.000	0.000
237	A	239	GLN	0	0.050	-0.003	13.580	-0.811	-0.811	0.000	0.000	0.000	0.000
238	A	240	GLN	0	-0.032	-0.007	9.394	1.174	1.174	0.000	0.000	0.000	0.000
239	A	241	GLN	0	0.033	0.006	9.059	-2.052	-2.052	0.000	0.000	0.000	0.000
240	A	242	VAL	0	-0.001	0.011	9.621	-1.717	-1.717	0.000	0.000	0.000	0.000
241	A	243	ALA	0	0.061	0.031	8.965	-1.089	-1.089	0.000	0.000	0.000	0.000
242	A	244	ALA	0	-0.033	-0.021	5.229	-3.784	-3.784	0.000	0.000	0.000	0.000
243	A	245	MET	0	-0.001	0.016	5.624	-3.022	-3.022	0.000	0.000	0.000	0.000
244	A	246	GLU	-1	-0.916	-0.962	8.413	-23.595	-23.595	0.000	0.000	0.000	0.000
247	A	249	GLN	0	-0.029	-0.035	6.216	2.567	2.567	0.000	0.000	0.000	0.000
248	A	250	LYS	1	0.932	0.975	8.644	27.424	27.424	0.000	0.000	0.000	0.000
249	A	251	ASN	0	-0.110	-0.067	6.008	3.924	3.924	0.000	0.000	0.000	0.000
251	A	253	MET	0	0.010	0.030	9.003	1.494	1.494	0.000	0.000	0.000	0.000
252	A	254	VAL	0	-0.060	-0.033	12.089	0.641	0.641	0.000	0.000	0.000	0.000
253	A	255	TYR	0	-0.090	-0.079	15.265	1.033	1.033	0.000	0.000	0.000	0.000
254	A	256	ASN	0	0.024	-0.017	16.766	-0.575	-0.575	0.000	0.000	0.000	0.000
255	A	257	TYR	0	0.005	-0.011	18.766	0.196	0.196	0.000	0.000	0.000	0.000
256	A	258	CYS	0	-0.026	0.011	20.770	0.676	0.676	0.000	0.000	0.000	0.000
257	A	259	ASP	-1	-0.853	-0.914	18.516	-15.559	-15.559	0.000	0.000	0.000	0.000
258	A	260	ASP	-1	-0.822	-0.851	22.085	-11.682	-11.682	0.000	0.000	0.000	0.000
259	A	261	PRO	0	-0.027	-0.021	24.399	0.355	0.355	0.000	0.000	0.000	0.000
260	A	262	THR	0	-0.093	-0.057	27.650	0.587	0.587	0.000	0.000	0.000	0.000
261	A	263	ARG	1	0.830	0.859	24.477	11.623	11.623	0.000	0.000	0.000	0.000
262	A	264	ASP	-1	-0.827	-0.894	29.544	-9.018	-9.018	0.000	0.000	0.000	0.000
263	A	265	HIS	1	0.854	0.914	25.474	11.339	11.339	0.000	0.000	0.000	0.000
264	A	266	THR	0	-0.081	-0.044	30.500	0.012	0.012	0.000	0.000	0.000	0.000
265	A	267	LEU	0	-0.025	-0.014	31.953	0.103	0.103	0.000	0.000	0.000	0.000
266	A	268	THR	0	-0.060	-0.037	26.957	-0.139	-0.139	0.000	0.000	0.000	0.000
267	A	269	PRO	0	0.015	0.004	28.553	-0.253	-0.253	0.000	0.000	0.000	0.000
268	A	270	GLU	-1	-0.750	-0.831	24.904	-11.483	-11.483	0.000	0.000	0.000	0.000
269	A	271	CYS	-1	-0.923	-0.945	24.078	-12.501	-12.501	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:PRO)