FMO DATABASE

FMODB ID: GYN51

Calculation Name: 2WOZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2WOZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q9ER30

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	311
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4598890.276742
FMO2-HF: Nuclear repulsion	4476876.657238
FMO2-HF: Total energy	-122013.619504
FMO2-MP2: Total energy	-122366.501026

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:289:PRO)

Summations of interaction energy for fragment #1(A:289: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.
-3.667	-1.292	0.021	-1.32	-1.076	0.002

Interaction energy analysis for fragmet #1(A:289:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : -0.016

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	291	TYR	0	0.007	-0.004	3.353	-3.184	-0.809	0.021	-1.320	-1.076	0.002
4	A	292	LEU	0	-0.009	-0.007	6.159	0.440	0.440	0.000	0.000	0.000	0.000
5	A	293	ASN	0	-0.045	-0.022	9.046	0.285	0.285	0.000	0.000	0.000	0.000
6	A	294	ASP	-1	-0.881	-0.929	10.511	-1.066	-1.066	0.000	0.000	0.000	0.000
7	A	295	ILE	0	-0.030	-0.018	12.538	0.006	0.006	0.000	0.000	0.000	0.000
8	A	296	PRO	0	-0.005	0.009	15.735	0.006	0.006	0.000	0.000	0.000	0.000
9	A	297	ARG	1	0.963	0.971	17.433	0.349	0.349	0.000	0.000	0.000	0.000
10	A	298	HIS	0	0.036	0.020	20.753	-0.019	-0.019	0.000	0.000	0.000	0.000
11	A	299	GLY	0	-0.013	-0.010	24.030	0.009	0.009	0.000	0.000	0.000	0.000
12	A	300	MET	0	-0.013	-0.020	25.049	0.009	0.009	0.000	0.000	0.000	0.000
13	A	301	PHE	0	-0.001	0.000	27.828	0.011	0.011	0.000	0.000	0.000	0.000
14	A	302	VAL	0	-0.003	0.009	26.586	0.011	0.011	0.000	0.000	0.000	0.000
15	A	303	LYS	1	0.857	0.915	24.260	0.184	0.184	0.000	0.000	0.000	0.000
16	A	304	ASP	-1	-0.932	-0.957	24.228	-0.189	-0.189	0.000	0.000	0.000	0.000
17	A	305	LEU	0	-0.052	-0.033	26.690	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	306	ILE	0	0.018	-0.002	28.361	0.005	0.005	0.000	0.000	0.000	0.000
19	A	307	LEU	0	-0.029	-0.014	31.361	0.001	0.001	0.000	0.000	0.000	0.000
20	A	308	LEU	0	-0.007	-0.007	34.810	0.004	0.004	0.000	0.000	0.000	0.000
21	A	309	VAL	0	0.021	0.011	37.595	0.000	0.000	0.000	0.000	0.000	0.000
22	A	310	ASN	0	0.051	0.034	40.985	0.002	0.002	0.000	0.000	0.000	0.000
23	A	311	ASP	-1	-0.812	-0.893	44.072	-0.047	-0.047	0.000	0.000	0.000	0.000
24	A	312	THR	0	-0.077	-0.031	45.560	0.001	0.001	0.000	0.000	0.000	0.000
25	A	313	ALA	0	-0.018	-0.030	43.089	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	314	ALA	0	0.030	0.023	39.967	0.001	0.001	0.000	0.000	0.000	0.000
27	A	315	VAL	0	-0.006	-0.007	36.745	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	316	ALA	0	-0.004	-0.001	33.208	0.000	0.000	0.000	0.000	0.000	0.000
29	A	317	TYR	0	0.016	-0.010	30.162	0.000	0.000	0.000	0.000	0.000	0.000
30	A	318	ASP	-1	-0.754	-0.880	26.003	-0.193	-0.193	0.000	0.000	0.000	0.000
31	A	319	PRO	0	-0.021	-0.024	25.611	0.000	0.000	0.000	0.000	0.000	0.000
32	A	320	MET	0	-0.085	-0.044	21.663	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	321	GLU	-1	-0.907	-0.943	23.770	-0.231	-0.231	0.000	0.000	0.000	0.000
34	A	322	ASN	0	-0.077	-0.033	26.620	0.014	0.014	0.000	0.000	0.000	0.000
35	A	323	GLU	-1	-0.837	-0.885	29.573	-0.142	-0.142	0.000	0.000	0.000	0.000
36	A	324	CYS	0	-0.071	-0.042	31.814	0.001	0.001	0.000	0.000	0.000	0.000
37	A	325	TYR	0	-0.076	-0.063	31.570	0.004	0.004	0.000	0.000	0.000	0.000
38	A	326	LEU	0	-0.018	-0.009	36.496	0.003	0.003	0.000	0.000	0.000	0.000
39	A	327	THR	0	-0.008	-0.016	36.445	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	328	ALA	0	0.052	0.020	39.220	0.001	0.001	0.000	0.000	0.000	0.000
41	A	329	LEU	0	0.007	0.010	42.850	0.000	0.000	0.000	0.000	0.000	0.000
42	A	330	ALA	0	-0.004	-0.016	44.735	0.000	0.000	0.000	0.000	0.000	0.000
43	A	331	GLU	-1	-0.898	-0.931	46.895	-0.047	-0.047	0.000	0.000	0.000	0.000
44	A	332	GLN	0	-0.020	-0.018	49.636	0.001	0.001	0.000	0.000	0.000	0.000
45	A	333	ILE	0	-0.037	0.000	45.333	0.002	0.002	0.000	0.000	0.000	0.000
46	A	334	PRO	0	-0.058	-0.026	48.705	0.001	0.001	0.000	0.000	0.000	0.000
47	A	335	ARG	1	0.917	0.929	48.171	0.041	0.041	0.000	0.000	0.000	0.000
48	A	336	ASN	0	-0.041	0.000	47.328	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	337	HIS	0	-0.019	-0.010	43.424	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	338	SER	0	-0.002	0.008	42.742	0.000	0.000	0.000	0.000	0.000	0.000
51	A	339	SER	0	0.037	0.002	39.569	0.000	0.000	0.000	0.000	0.000	0.000
52	A	340	ILE	0	-0.014	-0.001	37.337	0.001	0.001	0.000	0.000	0.000	0.000
53	A	341	VAL	0	-0.003	-0.006	34.407	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	342	THR	0	-0.079	-0.033	35.454	0.001	0.001	0.000	0.000	0.000	0.000
55	A	343	GLN	0	-0.036	-0.014	32.064	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	344	GLN	0	0.011	0.002	32.942	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	345	ASN	0	0.028	0.004	32.648	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	346	GLN	0	0.015	0.009	35.517	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	347	VAL	0	0.058	0.036	37.449	0.001	0.001	0.000	0.000	0.000	0.000
60	A	348	TYR	0	0.001	-0.007	39.699	0.004	0.004	0.000	0.000	0.000	0.000
61	A	349	VAL	0	0.008	0.009	42.024	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	350	VAL	0	-0.013	-0.002	44.593	0.002	0.002	0.000	0.000	0.000	0.000
63	A	351	GLY	0	0.047	0.019	46.811	0.000	0.000	0.000	0.000	0.000	0.000
64	A	352	GLY	0	0.013	0.013	49.423	0.000	0.000	0.000	0.000	0.000	0.000
65	A	353	LEU	0	-0.026	0.013	52.642	0.001	0.001	0.000	0.000	0.000	0.000
66	A	354	TYR	0	-0.024	-0.027	56.184	0.000	0.000	0.000	0.000	0.000	0.000
67	A	355	VAL	0	0.040	0.056	55.749	0.000	0.000	0.000	0.000	0.000	0.000
68	A	363	PRO	0	0.014	-0.003	62.321	0.000	0.000	0.000	0.000	0.000	0.000
69	A	364	LEU	0	-0.072	-0.037	59.521	0.000	0.000	0.000	0.000	0.000	0.000
70	A	365	GLN	0	0.015	0.008	56.778	0.000	0.000	0.000	0.000	0.000	0.000
71	A	366	SER	0	0.076	-0.012	52.017	0.001	0.001	0.000	0.000	0.000	0.000
72	A	367	TYR	0	-0.025	0.000	51.525	0.000	0.000	0.000	0.000	0.000	0.000
73	A	368	PHE	0	-0.025	-0.026	45.617	0.000	0.000	0.000	0.000	0.000	0.000
74	A	369	PHE	0	0.015	0.004	47.083	0.001	0.001	0.000	0.000	0.000	0.000
75	A	370	GLN	0	0.020	0.011	43.336	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	371	LEU	0	0.002	0.027	40.006	0.001	0.001	0.000	0.000	0.000	0.000
77	A	372	ASP	-1	-0.778	-0.856	42.739	-0.073	-0.073	0.000	0.000	0.000	0.000
78	A	373	ASN	0	-0.059	-0.047	38.353	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	374	VAL	0	-0.060	-0.020	40.809	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	375	SER	0	-0.044	-0.065	42.782	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	376	SER	0	-0.039	-0.015	41.433	0.000	0.000	0.000	0.000	0.000	0.000
82	A	377	GLU	-1	-0.936	-0.948	43.783	-0.056	-0.056	0.000	0.000	0.000	0.000
83	A	378	TRP	0	-0.027	-0.022	42.004	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	379	VAL	0	-0.004	-0.012	47.318	0.003	0.003	0.000	0.000	0.000	0.000
85	A	380	GLY	0	0.003	0.008	49.176	0.000	0.000	0.000	0.000	0.000	0.000
86	A	381	LEU	0	-0.022	-0.012	47.535	0.000	0.000	0.000	0.000	0.000	0.000
87	A	382	PRO	0	-0.015	-0.016	51.673	0.002	0.002	0.000	0.000	0.000	0.000
88	A	383	PRO	0	0.039	0.033	52.429	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	384	LEU	0	-0.004	0.013	50.353	0.001	0.001	0.000	0.000	0.000	0.000
90	A	385	PRO	0	-0.028	-0.035	53.195	0.001	0.001	0.000	0.000	0.000	0.000
91	A	386	SER	0	-0.001	0.020	54.381	0.001	0.001	0.000	0.000	0.000	0.000
92	A	387	ALA	0	0.056	0.043	54.603	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	388	ARG	1	0.798	0.873	50.507	0.029	0.029	0.000	0.000	0.000	0.000
94	A	389	CYS	0	-0.036	-0.019	50.274	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	390	LEU	0	0.013	-0.015	47.135	0.001	0.001	0.000	0.000	0.000	0.000
96	A	391	PHE	0	0.034	0.019	45.781	0.002	0.002	0.000	0.000	0.000	0.000
97	A	392	GLY	0	0.022	0.021	42.914	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	393	LEU	0	0.001	-0.006	41.256	0.002	0.002	0.000	0.000	0.000	0.000
99	A	394	GLY	0	0.004	-0.004	39.261	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	395	GLU	-1	-0.843	-0.940	37.013	-0.069	-0.069	0.000	0.000	0.000	0.000
101	A	396	VAL	0	-0.035	-0.002	37.869	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	397	ASP	-1	-0.830	-0.895	37.978	-0.052	-0.052	0.000	0.000	0.000	0.000
103	A	398	ASP	-1	-0.840	-0.912	39.187	-0.068	-0.068	0.000	0.000	0.000	0.000
104	A	399	LYS	1	0.815	0.908	40.952	0.042	0.042	0.000	0.000	0.000	0.000
105	A	400	ILE	0	0.022	0.016	42.101	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	401	TYR	0	-0.011	-0.008	42.693	0.003	0.003	0.000	0.000	0.000	0.000
107	A	402	VAL	0	0.022	0.013	44.121	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	403	VAL	0	-0.025	-0.027	43.900	0.002	0.002	0.000	0.000	0.000	0.000
109	A	404	ALA	0	0.035	0.024	46.759	0.000	0.000	0.000	0.000	0.000	0.000
110	A	405	GLY	0	0.071	0.051	49.446	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	406	LYS	1	0.766	0.886	50.805	0.023	0.023	0.000	0.000	0.000	0.000
112	A	407	ASP	-1	-0.829	-0.920	53.366	-0.024	-0.024	0.000	0.000	0.000	0.000
113	A	408	LEU	0	0.002	-0.015	53.939	0.001	0.001	0.000	0.000	0.000	0.000
114	A	409	GLN	0	-0.060	-0.015	57.356	0.000	0.000	0.000	0.000	0.000	0.000
115	A	410	THR	0	-0.038	-0.027	59.845	0.001	0.001	0.000	0.000	0.000	0.000
116	A	411	GLU	-1	-0.839	-0.900	57.989	-0.020	-0.020	0.000	0.000	0.000	0.000
117	A	412	ALA	0	-0.005	-0.006	57.705	0.000	0.000	0.000	0.000	0.000	0.000
118	A	413	SER	0	-0.035	-0.040	53.232	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	414	LEU	0	-0.044	-0.025	52.701	0.001	0.001	0.000	0.000	0.000	0.000
120	A	415	ASP	-1	-0.783	-0.880	51.148	-0.017	-0.017	0.000	0.000	0.000	0.000
121	A	416	SER	0	-0.079	-0.055	51.163	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	417	VAL	0	0.013	0.008	46.823	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	418	LEU	0	0.017	0.026	49.408	0.000	0.000	0.000	0.000	0.000	0.000
124	A	419	CYS	0	-0.020	-0.013	47.013	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	420	TYR	0	0.039	0.016	46.532	0.002	0.002	0.000	0.000	0.000	0.000
126	A	421	ASP	-1	-0.802	-0.906	46.613	-0.044	-0.044	0.000	0.000	0.000	0.000
127	A	422	PRO	0	0.028	-0.006	44.108	0.002	0.002	0.000	0.000	0.000	0.000
128	A	423	VAL	0	-0.033	-0.004	46.334	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	424	ALA	0	-0.032	-0.020	48.718	0.001	0.001	0.000	0.000	0.000	0.000
130	A	425	ALA	0	-0.016	0.005	50.557	0.002	0.002	0.000	0.000	0.000	0.000
131	A	426	LYS	1	0.901	0.945	51.463	0.035	0.035	0.000	0.000	0.000	0.000
132	A	427	TRP	0	0.035	0.017	47.419	0.000	0.000	0.000	0.000	0.000	0.000
133	A	428	SER	0	-0.072	-0.030	51.797	0.002	0.002	0.000	0.000	0.000	0.000
134	A	429	GLU	-1	-0.779	-0.853	51.885	-0.026	-0.026	0.000	0.000	0.000	0.000
135	A	430	VAL	0	-0.023	-0.008	47.636	0.001	0.001	0.000	0.000	0.000	0.000
136	A	431	LYS	1	0.865	0.929	49.067	0.016	0.016	0.000	0.000	0.000	0.000
137	A	432	ASN	0	0.021	-0.002	49.483	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	433	LEU	0	0.020	-0.003	45.001	0.001	0.001	0.000	0.000	0.000	0.000
139	A	434	PRO	0	-0.057	-0.029	47.272	0.001	0.001	0.000	0.000	0.000	0.000
140	A	435	ILE	0	-0.038	-0.003	46.743	0.002	0.002	0.000	0.000	0.000	0.000
141	A	436	LYS	1	0.871	0.932	50.665	0.013	0.013	0.000	0.000	0.000	0.000
142	A	437	VAL	0	-0.029	-0.017	46.677	0.001	0.001	0.000	0.000	0.000	0.000
143	A	438	TYR	0	0.082	0.032	48.380	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	439	GLY	0	0.006	0.001	45.865	0.002	0.002	0.000	0.000	0.000	0.000
145	A	440	HIS	0	-0.018	-0.002	43.121	0.001	0.001	0.000	0.000	0.000	0.000
146	A	441	ASN	0	-0.019	-0.006	38.471	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	442	VAL	0	-0.032	-0.021	39.210	0.004	0.004	0.000	0.000	0.000	0.000
148	A	443	ILE	0	0.024	0.022	33.517	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	444	SER	0	0.004	-0.018	35.017	0.006	0.006	0.000	0.000	0.000	0.000
150	A	445	HIS	0	0.001	-0.006	27.386	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	446	ASN	0	-0.014	-0.011	28.221	0.000	0.000	0.000	0.000	0.000	0.000
152	A	447	GLY	0	0.030	0.012	32.317	0.005	0.005	0.000	0.000	0.000	0.000
153	A	448	MET	0	-0.038	0.014	35.345	0.005	0.005	0.000	0.000	0.000	0.000
154	A	449	ILE	0	0.012	0.016	36.471	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	450	TYR	0	0.012	0.003	33.758	0.006	0.006	0.000	0.000	0.000	0.000
156	A	451	CYS	0	-0.002	0.011	38.306	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	452	LEU	0	-0.033	-0.021	35.783	0.003	0.003	0.000	0.000	0.000	0.000
158	A	453	GLY	0	0.075	0.049	40.175	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	454	GLY	0	0.011	-0.023	42.311	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	455	LYS	1	0.849	0.918	45.337	0.022	0.022	0.000	0.000	0.000	0.000
161	A	456	THR	0	-0.003	-0.010	48.838	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	457	ASP	-1	-0.838	-0.927	51.110	-0.014	-0.014	0.000	0.000	0.000	0.000
163	A	458	ASP	-1	-0.859	-0.899	53.146	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	459	LYS	1	0.885	0.921	53.487	0.011	0.011	0.000	0.000	0.000	0.000
165	A	460	LYS	1	0.886	0.965	50.275	0.005	0.005	0.000	0.000	0.000	0.000
166	A	461	CYS	0	-0.010	0.008	45.310	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	462	THR	0	0.010	0.010	44.826	0.002	0.002	0.000	0.000	0.000	0.000
168	A	463	ASN	0	0.023	-0.010	41.313	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	464	ARG	1	0.840	0.896	41.197	0.008	0.008	0.000	0.000	0.000	0.000
170	A	465	VAL	0	0.035	0.022	37.180	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	466	PHE	0	-0.011	-0.003	40.591	0.003	0.003	0.000	0.000	0.000	0.000
172	A	467	ILE	0	-0.018	-0.015	36.784	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	468	TYR	0	0.043	0.021	40.241	0.003	0.003	0.000	0.000	0.000	0.000
174	A	469	ASN	0	0.014	-0.014	39.481	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	470	PRO	0	0.067	0.020	40.660	0.003	0.003	0.000	0.000	0.000	0.000
176	A	471	LYS	1	0.815	0.891	39.056	0.046	0.046	0.000	0.000	0.000	0.000
177	A	472	LYS	1	0.836	0.922	41.986	0.020	0.020	0.000	0.000	0.000	0.000
178	A	473	GLY	0	-0.013	0.017	45.480	0.001	0.001	0.000	0.000	0.000	0.000
179	A	474	ASP	-1	-0.824	-0.908	44.941	-0.013	-0.013	0.000	0.000	0.000	0.000
180	A	475	TRP	0	0.021	-0.005	42.112	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	476	LYS	1	0.792	0.885	42.190	0.014	0.014	0.000	0.000	0.000	0.000
182	A	477	ASP	-1	-0.763	-0.841	42.373	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	478	LEU	0	-0.050	-0.032	36.279	0.001	0.001	0.000	0.000	0.000	0.000
184	A	479	ALA	0	0.014	-0.003	36.504	0.001	0.001	0.000	0.000	0.000	0.000
185	A	480	PRO	0	0.000	0.008	37.919	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	481	MET	0	-0.047	0.006	36.838	0.002	0.002	0.000	0.000	0.000	0.000
187	A	482	LYS	1	0.849	0.897	32.951	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	483	THR	0	-0.009	-0.015	37.437	0.002	0.002	0.000	0.000	0.000	0.000
189	A	484	PRO	0	-0.002	-0.010	39.929	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	485	ARG	1	0.794	0.894	35.775	0.019	0.019	0.000	0.000	0.000	0.000
191	A	486	SER	0	-0.018	0.014	42.471	0.000	0.000	0.000	0.000	0.000	0.000
192	A	487	MET	0	-0.018	-0.013	42.576	0.001	0.001	0.000	0.000	0.000	0.000
193	A	488	PHE	0	0.038	0.030	36.703	0.000	0.000	0.000	0.000	0.000	0.000
194	A	489	GLY	0	0.061	0.057	35.267	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	490	VAL	0	-0.046	-0.042	33.375	0.004	0.004	0.000	0.000	0.000	0.000
196	A	491	ALA	0	0.037	0.028	29.198	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	492	ILE	0	-0.028	-0.005	26.575	0.007	0.007	0.000	0.000	0.000	0.000
198	A	493	HIS	0	-0.006	-0.017	21.458	-0.016	-0.016	0.000	0.000	0.000	0.000
199	A	494	LYS	1	0.820	0.901	18.086	0.149	0.149	0.000	0.000	0.000	0.000
200	A	495	GLY	0	0.009	0.033	22.405	0.008	0.008	0.000	0.000	0.000	0.000
201	A	496	LYS	1	0.813	0.891	23.362	0.025	0.025	0.000	0.000	0.000	0.000
202	A	497	ILE	0	0.008	0.011	27.101	-0.009	-0.009	0.000	0.000	0.000	0.000
203	A	498	VAL	0	0.002	0.003	26.703	0.007	0.007	0.000	0.000	0.000	0.000
204	A	499	ILE	0	-0.018	-0.012	30.018	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	500	ALA	0	0.013	-0.001	31.984	0.003	0.003	0.000	0.000	0.000	0.000
206	A	501	GLY	0	0.071	0.038	33.911	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	502	GLY	0	-0.009	-0.008	37.073	0.001	0.001	0.000	0.000	0.000	0.000
208	A	503	VAL	0	-0.064	-0.026	40.571	0.001	0.001	0.000	0.000	0.000	0.000
209	A	504	THR	0	0.006	-0.028	41.617	0.001	0.001	0.000	0.000	0.000	0.000
210	A	505	GLU	-1	-0.968	-0.996	44.808	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	506	ASP	-1	-0.912	-0.949	44.576	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	507	GLY	0	-0.018	0.001	46.357	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	508	LEU	0	-0.040	-0.025	42.560	0.000	0.000	0.000	0.000	0.000	0.000
214	A	509	SER	0	0.087	0.049	39.109	0.002	0.002	0.000	0.000	0.000	0.000
215	A	510	ALA	0	0.069	0.041	35.402	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	511	SER	0	0.004	0.016	34.251	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	512	VAL	0	0.040	0.024	29.059	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	513	GLU	-1	-0.793	-0.869	31.198	0.001	0.001	0.000	0.000	0.000	0.000
219	A	514	ALA	0	0.025	-0.005	27.754	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	515	PHE	0	0.007	0.013	29.742	0.008	0.008	0.000	0.000	0.000	0.000
221	A	516	ASP	-1	-0.767	-0.909	25.635	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	517	LEU	0	0.012	-0.003	27.697	0.006	0.006	0.000	0.000	0.000	0.000
223	A	518	LYS	1	0.799	0.920	23.269	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	519	THR	0	-0.011	0.007	27.125	0.004	0.004	0.000	0.000	0.000	0.000
225	A	520	ASN	0	-0.053	-0.012	29.665	0.007	0.007	0.000	0.000	0.000	0.000
226	A	521	LYS	1	0.974	0.966	30.337	-0.038	-0.038	0.000	0.000	0.000	0.000
227	A	522	TRP	0	0.029	0.013	30.702	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	523	GLU	-1	-0.913	-0.945	25.133	0.016	0.016	0.000	0.000	0.000	0.000
229	A	524	VAL	0	-0.007	-0.006	29.451	-0.006	-0.006	0.000	0.000	0.000	0.000
230	A	525	MET	0	-0.036	-0.009	24.475	0.003	0.003	0.000	0.000	0.000	0.000
231	A	526	THR	0	-0.005	-0.044	25.155	0.004	0.004	0.000	0.000	0.000	0.000
232	A	527	GLU	-1	-0.949	-0.955	27.902	-0.013	-0.013	0.000	0.000	0.000	0.000
233	A	528	PHE	0	-0.024	-0.021	30.636	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	529	PRO	0	-0.010	-0.014	30.706	0.005	0.005	0.000	0.000	0.000	0.000
235	A	530	GLN	0	0.050	0.033	33.295	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	531	GLU	-1	-0.942	-0.967	36.683	-0.018	-0.018	0.000	0.000	0.000	0.000
237	A	532	ARG	1	0.761	0.833	35.897	0.047	0.047	0.000	0.000	0.000	0.000
238	A	533	SER	0	-0.037	-0.010	39.464	0.000	0.000	0.000	0.000	0.000	0.000
239	A	534	SER	0	-0.022	-0.052	40.338	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	535	ILE	0	0.030	0.031	33.833	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	536	SER	0	0.002	0.020	35.469	0.002	0.002	0.000	0.000	0.000	0.000
242	A	537	LEU	0	-0.024	-0.020	30.203	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	538	VAL	0	0.002	0.003	28.766	0.000	0.000	0.000	0.000	0.000	0.000
244	A	539	SER	0	-0.012	-0.017	25.326	-0.007	-0.007	0.000	0.000	0.000	0.000
245	A	540	LEU	0	-0.016	-0.005	24.179	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	541	ALA	0	0.046	0.018	20.731	-0.015	-0.015	0.000	0.000	0.000	0.000
247	A	542	GLY	0	-0.024	-0.008	18.704	0.008	0.008	0.000	0.000	0.000	0.000
248	A	543	SER	0	-0.030	-0.023	19.741	0.016	0.016	0.000	0.000	0.000	0.000
249	A	544	LEU	0	0.004	0.014	21.799	0.005	0.005	0.000	0.000	0.000	0.000
250	A	545	TYR	0	0.023	0.001	22.942	0.000	0.000	0.000	0.000	0.000	0.000
251	A	546	ALA	0	-0.016	-0.010	27.680	0.007	0.007	0.000	0.000	0.000	0.000
252	A	547	ILE	0	-0.006	-0.014	31.065	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	548	GLY	0	0.061	0.039	33.959	0.004	0.004	0.000	0.000	0.000	0.000
254	A	549	GLY	0	0.021	0.016	36.954	0.001	0.001	0.000	0.000	0.000	0.000
255	A	550	PHE	0	-0.090	-0.062	39.554	0.000	0.000	0.000	0.000	0.000	0.000
256	A	551	ALA	0	-0.049	0.078	42.294	0.002	0.002	0.000	0.000	0.000	0.000
257	A	552	MET	0	-0.042	-0.022	41.958	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	553	ILE	0	0.050	-0.024	42.122	0.001	0.001	0.000	0.000	0.000	0.000
259	A	554	GLN	0	0.044	0.065	46.759	0.000	0.000	0.000	0.000	0.000	0.000
260	A	555	LEU	0	-0.158	-0.025	45.686	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	556	GLU	-1	-0.907	-0.999	48.934	-0.027	-0.027	0.000	0.000	0.000	0.000
262	A	557	SER	0	-0.104	-0.052	51.834	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	558	LYS	1	0.864	0.975	50.148	0.030	0.030	0.000	0.000	0.000	0.000
264	A	559	GLU	-1	-0.749	-0.885	53.418	-0.020	-0.020	0.000	0.000	0.000	0.000
265	A	560	PHE	0	0.084	-0.018	46.878	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	561	ALA	0	-0.035	-0.027	49.824	0.001	0.001	0.000	0.000	0.000	0.000
267	A	562	PRO	0	-0.044	-0.097	46.588	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	563	THR	0	0.068	0.015	45.563	0.000	0.000	0.000	0.000	0.000	0.000
269	A	564	GLU	-1	-0.769	-0.825	42.250	-0.049	-0.049	0.000	0.000	0.000	0.000
270	A	565	VAL	0	0.002	0.014	38.265	0.000	0.000	0.000	0.000	0.000	0.000
271	A	566	ASN	0	-0.035	-0.024	38.719	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	567	ASP	-1	-0.730	-0.811	34.570	-0.062	-0.062	0.000	0.000	0.000	0.000
273	A	568	ILE	0	0.013	-0.004	29.128	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	569	TRP	0	-0.046	-0.021	28.932	0.000	0.000	0.000	0.000	0.000	0.000
275	A	570	LYS	1	0.886	0.919	19.585	0.158	0.158	0.000	0.000	0.000	0.000
276	A	571	TYR	0	-0.033	-0.006	21.881	0.008	0.008	0.000	0.000	0.000	0.000
277	A	572	GLU	-1	-0.854	-0.899	19.674	-0.167	-0.167	0.000	0.000	0.000	0.000
278	A	573	ASP	-1	-0.745	-0.872	17.493	-0.091	-0.091	0.000	0.000	0.000	0.000
279	A	574	ASP	-1	-0.922	-0.952	13.334	-0.057	-0.057	0.000	0.000	0.000	0.000
280	A	575	LYS	1	0.778	0.859	16.572	0.082	0.082	0.000	0.000	0.000	0.000
281	A	576	LYS	1	0.853	0.943	18.736	0.016	0.016	0.000	0.000	0.000	0.000
282	A	577	GLU	-1	-0.796	-0.871	22.012	-0.056	-0.056	0.000	0.000	0.000	0.000
283	A	578	TRP	0	-0.024	-0.017	23.950	-0.016	-0.016	0.000	0.000	0.000	0.000
284	A	579	ALA	0	0.032	0.015	24.115	0.005	0.005	0.000	0.000	0.000	0.000
285	A	580	GLY	0	0.027	0.007	26.208	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	581	MET	0	-0.061	-0.035	24.276	-0.011	-0.011	0.000	0.000	0.000	0.000
287	A	582	LEU	0	0.010	0.004	28.551	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	583	LYS	1	0.937	0.972	32.023	0.059	0.059	0.000	0.000	0.000	0.000
289	A	584	GLU	-1	-0.943	-0.982	35.236	-0.053	-0.053	0.000	0.000	0.000	0.000
290	A	585	ILE	0	0.002	0.010	34.912	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	586	ARG	1	0.977	0.972	37.671	0.067	0.067	0.000	0.000	0.000	0.000
292	A	587	TYR	0	0.006	-0.016	37.966	0.004	0.004	0.000	0.000	0.000	0.000
293	A	588	ALA	0	0.009	0.013	37.124	0.000	0.000	0.000	0.000	0.000	0.000
294	A	589	SER	0	-0.041	-0.019	39.103	0.003	0.003	0.000	0.000	0.000	0.000
295	A	590	GLY	0	-0.006	-0.010	42.711	0.000	0.000	0.000	0.000	0.000	0.000
296	A	591	ALA	0	-0.074	-0.028	39.547	0.001	0.001	0.000	0.000	0.000	0.000
297	A	592	SER	0	-0.030	-0.023	39.657	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	593	CYS	0	-0.028	-0.026	34.396	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	594	LEU	0	0.008	0.007	33.780	0.002	0.002	0.000	0.000	0.000	0.000
300	A	595	ALA	0	-0.007	0.019	28.460	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	596	THR	0	-0.013	-0.012	30.371	0.003	0.003	0.000	0.000	0.000	0.000
302	A	597	ARG	1	0.866	0.943	27.326	0.122	0.122	0.000	0.000	0.000	0.000
303	A	598	LEU	0	0.030	0.020	29.963	0.008	0.008	0.000	0.000	0.000	0.000
304	A	599	ASN	0	0.013	-0.001	30.895	-0.018	-0.018	0.000	0.000	0.000	0.000
305	A	600	LEU	0	0.061	0.014	28.536	0.007	0.007	0.000	0.000	0.000	0.000
306	A	601	PHE	0	-0.027	-0.016	32.965	0.006	0.006	0.000	0.000	0.000	0.000
307	A	602	LYS	1	0.856	0.922	36.010	0.095	0.095	0.000	0.000	0.000	0.000
308	A	603	LEU	0	-0.023	0.016	33.109	0.005	0.005	0.000	0.000	0.000	0.000
309	A	604	SER	0	-0.011	-0.007	37.578	0.002	0.002	0.000	0.000	0.000	0.000
310	A	605	LYS	1	0.946	0.965	37.405	0.105	0.105	0.000	0.000	0.000	0.000
311	A	606	LEU	0	0.012	0.025	38.010	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:289:PRO)