FMO DATABASE

FMODB ID: 53M4Z

Calculation Name: 4CWC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4CWC

Chain ID: A

ChEMBL ID:

UniProt ID: P03065

Base Structure: X-ray

Registration Date: 2023-06-20

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	OptAll
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	270
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3919000.59903
FMO2-HF: Nuclear repulsion	3803337.843671
FMO2-HF: Total energy	-115662.755359
FMO2-MP2: Total energy	-115996.904834

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:39:PRO)

Summations of interaction energy for fragment #1(A:39: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.
-5.155	-0.856	0.274	-1.533	-3.037	-0.003

Interaction energy analysis for fragmet #1(A:39:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : -0.010

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	41	PRO	0	-0.071	-0.015	3.178	-2.526	-0.468	0.076	-0.994	-1.140	-0.002
4	A	42	GLU	-1	-0.839	-0.926	5.221	-0.383	-0.286	-0.001	-0.005	-0.090	0.000
5	A	43	LEU	0	-0.051	-0.027	7.754	-0.019	-0.019	0.000	0.000	0.000	0.000
6	A	44	SER	0	-0.024	0.009	11.228	0.129	0.129	0.000	0.000	0.000	0.000
7	A	45	PHE	0	0.028	0.003	14.686	-0.012	-0.012	0.000	0.000	0.000	0.000
8	A	46	ASP	-1	-0.772	-0.862	16.929	-0.453	-0.453	0.000	0.000	0.000	0.000
9	A	47	ALA	0	-0.045	-0.026	18.917	0.022	0.022	0.000	0.000	0.000	0.000
10	A	48	MET	0	-0.033	-0.002	22.636	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	49	THR	0	-0.015	-0.012	25.329	0.007	0.007	0.000	0.000	0.000	0.000
12	A	50	ILE	0	0.004	0.012	29.069	0.000	0.000	0.000	0.000	0.000	0.000
13	A	51	VAL	0	-0.016	-0.022	31.702	0.003	0.003	0.000	0.000	0.000	0.000
14	A	52	GLY	0	0.058	0.026	35.258	0.001	0.001	0.000	0.000	0.000	0.000
15	A	53	ASN	0	-0.049	-0.027	38.341	0.001	0.001	0.000	0.000	0.000	0.000
16	A	54	LEU	0	0.021	0.021	41.689	0.000	0.000	0.000	0.000	0.000	0.000
17	A	55	ASN	0	0.003	-0.005	43.879	0.004	0.004	0.000	0.000	0.000	0.000
18	A	56	LYS	1	0.966	0.965	47.431	0.047	0.047	0.000	0.000	0.000	0.000
19	A	57	THR	0	0.011	0.006	49.824	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	58	ASN	0	-0.001	-0.012	43.895	0.003	0.003	0.000	0.000	0.000	0.000
21	A	59	ALA	0	0.029	0.018	45.314	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	60	LYS	1	0.886	0.947	46.363	0.050	0.050	0.000	0.000	0.000	0.000
23	A	61	LYS	1	0.976	0.999	44.944	0.060	0.060	0.000	0.000	0.000	0.000
24	A	62	LEU	0	0.006	0.015	40.039	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	63	SER	0	0.049	0.019	43.835	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	64	ASP	-1	-0.936	-0.969	45.765	-0.058	-0.058	0.000	0.000	0.000	0.000
27	A	65	PHE	0	-0.017	-0.010	39.678	0.000	0.000	0.000	0.000	0.000	0.000
28	A	66	MET	0	-0.006	-0.001	38.805	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	67	SER	0	-0.036	-0.030	43.218	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	68	THR	0	-0.129	-0.069	45.515	0.002	0.002	0.000	0.000	0.000	0.000
31	A	69	GLU	-1	-0.840	-0.902	40.214	-0.081	-0.081	0.000	0.000	0.000	0.000
32	A	70	PRO	0	0.008	-0.011	42.140	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	71	GLN	0	-0.120	-0.054	37.474	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	72	ILE	0	-0.039	-0.025	37.433	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	73	ARG	1	0.846	0.932	36.839	0.115	0.115	0.000	0.000	0.000	0.000
36	A	74	LEU	0	0.054	0.015	40.166	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	75	TRP	0	-0.048	-0.043	37.622	0.001	0.001	0.000	0.000	0.000	0.000
38	A	76	ASP	-1	-0.814	-0.909	44.198	-0.082	-0.082	0.000	0.000	0.000	0.000
39	A	77	ILE	0	0.025	0.028	46.087	0.000	0.000	0.000	0.000	0.000	0.000
40	A	78	LEU	0	-0.029	-0.015	47.957	0.003	0.003	0.000	0.000	0.000	0.000
41	A	79	GLN	0	0.032	0.005	49.560	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	80	THR	0	-0.050	-0.018	49.604	0.000	0.000	0.000	0.000	0.000	0.000
43	A	81	LYS	1	0.819	0.898	45.078	0.077	0.077	0.000	0.000	0.000	0.000
44	A	82	PHE	0	0.052	0.030	40.834	0.003	0.003	0.000	0.000	0.000	0.000
45	A	83	LYS	1	0.796	0.910	39.662	0.098	0.098	0.000	0.000	0.000	0.000
46	A	84	ALA	0	0.061	0.019	38.865	0.004	0.004	0.000	0.000	0.000	0.000
47	A	85	LYS	1	0.763	0.889	31.645	0.142	0.142	0.000	0.000	0.000	0.000
48	A	86	ALA	0	0.056	0.030	34.197	0.007	0.007	0.000	0.000	0.000	0.000
49	A	87	LEU	0	0.028	0.013	30.776	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	88	GLN	0	0.057	0.021	29.313	-0.019	-0.019	0.000	0.000	0.000	0.000
51	A	89	GLU	-1	-0.810	-0.900	31.008	-0.132	-0.132	0.000	0.000	0.000	0.000
52	A	90	LYS	1	0.807	0.905	26.149	0.172	0.172	0.000	0.000	0.000	0.000
53	A	91	VAL	0	0.027	0.022	28.285	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	92	TYR	0	-0.117	-0.079	30.950	0.010	0.010	0.000	0.000	0.000	0.000
55	A	93	ILE	0	0.038	0.022	33.460	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	94	GLU	-1	-0.810	-0.867	36.311	-0.104	-0.104	0.000	0.000	0.000	0.000
57	A	95	TYR	0	0.014	0.015	39.077	0.000	0.000	0.000	0.000	0.000	0.000
58	A	96	ASP	-1	-0.794	-0.901	42.188	-0.074	-0.074	0.000	0.000	0.000	0.000
59	A	97	LYS	1	0.848	0.909	44.966	0.057	0.057	0.000	0.000	0.000	0.000
60	A	98	VAL	0	0.014	0.009	47.473	0.002	0.002	0.000	0.000	0.000	0.000
61	A	99	LYS	1	0.860	0.919	44.662	0.079	0.079	0.000	0.000	0.000	0.000
62	A	100	ALA	0	0.008	0.009	45.110	0.000	0.000	0.000	0.000	0.000	0.000
63	A	101	ASP	-1	-0.792	-0.884	46.317	-0.055	-0.055	0.000	0.000	0.000	0.000
64	A	102	SER	0	-0.099	-0.068	49.140	0.002	0.002	0.000	0.000	0.000	0.000
65	A	103	TRP	0	-0.105	-0.056	45.833	0.000	0.000	0.000	0.000	0.000	0.000
66	A	104	ASP	-1	-0.910	-0.926	46.241	-0.065	-0.065	0.000	0.000	0.000	0.000
67	A	105	ARG	1	0.896	0.951	41.706	0.080	0.080	0.000	0.000	0.000	0.000
68	A	106	ARG	1	0.839	0.905	38.210	0.087	0.087	0.000	0.000	0.000	0.000
69	A	107	ASN	0	-0.018	-0.021	41.330	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	108	MET	0	-0.022	-0.009	37.612	0.002	0.002	0.000	0.000	0.000	0.000
71	A	109	ARG	1	0.808	0.895	32.558	0.133	0.133	0.000	0.000	0.000	0.000
72	A	110	VAL	0	0.033	0.010	31.532	0.003	0.003	0.000	0.000	0.000	0.000
73	A	111	GLU	-1	-0.830	-0.897	29.571	-0.165	-0.165	0.000	0.000	0.000	0.000
74	A	112	PHE	0	0.038	0.006	25.683	0.007	0.007	0.000	0.000	0.000	0.000
75	A	113	ASN	0	0.036	0.007	19.641	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	114	PRO	0	-0.012	-0.004	20.637	0.012	0.012	0.000	0.000	0.000	0.000
77	A	115	ASN	0	0.038	-0.001	15.959	0.025	0.025	0.000	0.000	0.000	0.000
78	A	116	LYS	1	0.848	0.924	19.420	0.318	0.318	0.000	0.000	0.000	0.000
79	A	117	LEU	0	-0.051	-0.012	22.250	0.023	0.023	0.000	0.000	0.000	0.000
80	A	118	THR	0	0.035	0.024	23.184	-0.013	-0.013	0.000	0.000	0.000	0.000
81	A	119	HIS	0	0.071	0.011	24.444	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	120	GLU	-1	-0.944	-0.971	25.912	-0.102	-0.102	0.000	0.000	0.000	0.000
83	A	121	GLU	-1	-0.780	-0.877	27.377	-0.158	-0.158	0.000	0.000	0.000	0.000
84	A	122	MET	0	-0.022	-0.008	23.415	0.000	0.000	0.000	0.000	0.000	0.000
85	A	123	LEU	0	0.003	0.008	28.293	0.006	0.006	0.000	0.000	0.000	0.000
86	A	124	TRP	0	0.017	0.014	31.008	0.005	0.005	0.000	0.000	0.000	0.000
87	A	125	LEU	0	0.004	-0.002	29.231	0.007	0.007	0.000	0.000	0.000	0.000
88	A	126	LYS	1	0.789	0.877	31.171	0.099	0.099	0.000	0.000	0.000	0.000
89	A	127	GLN	0	-0.002	-0.005	33.140	0.005	0.005	0.000	0.000	0.000	0.000
90	A	128	ASN	0	-0.095	-0.043	36.154	0.011	0.011	0.000	0.000	0.000	0.000
91	A	129	ILE	0	-0.040	-0.019	35.369	0.003	0.003	0.000	0.000	0.000	0.000
92	A	130	ILE	0	0.028	0.006	32.254	0.003	0.003	0.000	0.000	0.000	0.000
93	A	131	ASP	-1	-0.751	-0.834	35.754	-0.084	-0.084	0.000	0.000	0.000	0.000
94	A	132	TYR	0	-0.044	-0.015	38.050	0.009	0.009	0.000	0.000	0.000	0.000
95	A	133	MET	0	-0.073	-0.017	35.872	0.001	0.001	0.000	0.000	0.000	0.000
96	A	134	GLU	-1	-0.851	-0.914	39.827	-0.059	-0.059	0.000	0.000	0.000	0.000
97	A	135	ASP	-1	-0.844	-0.915	39.961	-0.080	-0.080	0.000	0.000	0.000	0.000
98	A	136	ASP	-1	-0.916	-0.951	34.213	-0.102	-0.102	0.000	0.000	0.000	0.000
99	A	137	GLY	0	0.058	0.027	32.737	0.003	0.003	0.000	0.000	0.000	0.000
100	A	138	PHE	0	0.005	0.000	26.718	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	139	THR	0	-0.072	-0.040	29.629	0.009	0.009	0.000	0.000	0.000	0.000
102	A	140	ARG	1	0.832	0.877	23.536	0.251	0.251	0.000	0.000	0.000	0.000
103	A	141	LEU	0	-0.006	0.004	21.853	0.007	0.007	0.000	0.000	0.000	0.000
104	A	142	ASP	-1	-0.783	-0.867	19.953	-0.299	-0.299	0.000	0.000	0.000	0.000
105	A	143	LEU	0	0.002	0.009	16.014	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	144	ALA	0	-0.028	-0.022	13.943	0.004	0.004	0.000	0.000	0.000	0.000
107	A	145	PHE	0	0.046	0.027	9.552	0.037	0.037	0.000	0.000	0.000	0.000
108	A	146	ASP	-1	-0.801	-0.884	8.614	-0.859	-0.859	0.000	0.000	0.000	0.000
109	A	147	PHE	0	0.028	-0.002	4.292	-0.467	-0.252	-0.001	-0.030	-0.184	0.000
110	A	148	GLU	-1	-0.833	-0.901	2.919	-1.678	-0.924	0.132	-0.183	-0.703	0.000
111	A	149	ASP	-1	-0.849	-0.891	3.141	-2.196	-1.296	0.068	-0.244	-0.724	-0.001
112	A	150	ASP	-1	-0.815	-0.892	4.457	-0.406	-0.363	0.000	-0.012	-0.030	0.000
113	A	151	LEU	0	-0.013	-0.030	7.358	0.004	0.004	0.000	0.000	0.000	0.000
114	A	152	SER	0	-0.088	-0.066	10.173	0.131	0.131	0.000	0.000	0.000	0.000
115	A	153	ASP	-1	-0.873	-0.926	10.285	-0.328	-0.328	0.000	0.000	0.000	0.000
116	A	154	TYR	0	-0.027	-0.029	5.428	0.293	0.293	0.000	0.000	0.000	0.000
117	A	155	TYR	0	-0.062	-0.052	12.294	0.004	0.004	0.000	0.000	0.000	0.000
118	A	156	ALA	0	0.030	0.027	14.390	0.006	0.006	0.000	0.000	0.000	0.000
119	A	157	MET	0	-0.074	-0.034	15.651	0.056	0.056	0.000	0.000	0.000	0.000
120	A	158	THR	0	0.029	0.011	18.019	-0.023	-0.023	0.000	0.000	0.000	0.000
121	A	159	ASP	-1	-0.801	-0.884	20.719	-0.083	-0.083	0.000	0.000	0.000	0.000
122	A	160	LYS	1	0.942	0.973	22.947	0.159	0.159	0.000	0.000	0.000	0.000
123	A	161	ALA	0	-0.026	-0.014	25.047	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	162	VAL	0	0.011	0.003	24.131	0.003	0.003	0.000	0.000	0.000	0.000
125	A	163	LYS	1	0.958	0.978	27.334	0.128	0.128	0.000	0.000	0.000	0.000
126	A	164	LYS	1	0.909	0.942	22.901	0.162	0.162	0.000	0.000	0.000	0.000
127	A	165	THR	0	-0.025	-0.004	23.756	0.022	0.022	0.000	0.000	0.000	0.000
128	A	166	ILE	0	-0.014	-0.004	21.287	-0.026	-0.026	0.000	0.000	0.000	0.000
129	A	167	PHE	0	0.004	0.007	21.583	0.025	0.025	0.000	0.000	0.000	0.000
130	A	168	TYR	0	0.013	0.002	21.666	-0.024	-0.024	0.000	0.000	0.000	0.000
131	A	169	GLY	0	0.094	0.070	22.519	0.008	0.008	0.000	0.000	0.000	0.000
132	A	170	ARG	1	0.911	0.924	23.788	0.158	0.158	0.000	0.000	0.000	0.000
133	A	171	ASN	0	-0.004	0.006	19.651	0.037	0.037	0.000	0.000	0.000	0.000
134	A	172	GLY	0	0.001	0.010	24.055	0.008	0.008	0.000	0.000	0.000	0.000
135	A	173	LYS	1	0.883	0.939	19.443	0.171	0.171	0.000	0.000	0.000	0.000
136	A	174	PRO	0	-0.028	-0.009	18.445	0.002	0.002	0.000	0.000	0.000	0.000
137	A	175	GLU	-1	-0.788	-0.902	17.356	-0.279	-0.279	0.000	0.000	0.000	0.000
138	A	176	THR	0	-0.031	-0.025	17.000	-0.046	-0.046	0.000	0.000	0.000	0.000
139	A	177	LYS	1	0.787	0.900	17.523	0.308	0.308	0.000	0.000	0.000	0.000
140	A	178	TYR	0	0.014	0.003	18.550	-0.037	-0.037	0.000	0.000	0.000	0.000
141	A	179	PHE	0	-0.011	-0.015	17.728	0.037	0.037	0.000	0.000	0.000	0.000
142	A	180	GLY	0	0.025	0.017	22.494	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	181	VAL	0	-0.040	-0.031	25.751	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	182	ARG	1	0.892	0.940	22.415	0.272	0.272	0.000	0.000	0.000	0.000
145	A	183	ASP	-1	-0.914	-0.938	27.547	-0.152	-0.152	0.000	0.000	0.000	0.000
146	A	184	SER	0	-0.056	-0.052	27.729	0.009	0.009	0.000	0.000	0.000	0.000
147	A	185	ASP	-1	-0.805	-0.898	27.836	-0.154	-0.154	0.000	0.000	0.000	0.000
148	A	186	ARG	1	0.835	0.905	20.868	0.233	0.233	0.000	0.000	0.000	0.000
149	A	187	PHE	0	-0.060	-0.006	22.543	0.002	0.002	0.000	0.000	0.000	0.000
150	A	188	ILE	0	0.024	0.005	17.160	-0.015	-0.015	0.000	0.000	0.000	0.000
151	A	189	ARG	1	0.796	0.887	17.557	0.435	0.435	0.000	0.000	0.000	0.000
152	A	190	ILE	0	0.036	0.016	12.378	-0.038	-0.038	0.000	0.000	0.000	0.000
153	A	191	TYR	0	-0.060	-0.057	13.771	0.074	0.074	0.000	0.000	0.000	0.000
154	A	192	ASN	0	0.084	0.045	12.409	-0.093	-0.093	0.000	0.000	0.000	0.000
155	A	193	LYS	1	0.876	0.929	11.511	0.640	0.640	0.000	0.000	0.000	0.000
156	A	194	LYS	1	0.842	0.918	11.378	0.605	0.605	0.000	0.000	0.000	0.000
157	A	195	GLN	0	-0.001	-0.009	13.530	0.063	0.063	0.000	0.000	0.000	0.000
158	A	196	GLU	-1	-0.835	-0.903	16.361	-0.396	-0.396	0.000	0.000	0.000	0.000
159	A	197	ARG	1	0.819	0.887	14.194	0.487	0.487	0.000	0.000	0.000	0.000
160	A	198	LYS	1	0.834	0.907	17.800	0.326	0.326	0.000	0.000	0.000	0.000
161	A	199	ASP	-1	-0.971	-0.981	19.519	-0.217	-0.217	0.000	0.000	0.000	0.000
162	A	200	ASN	0	-0.104	-0.063	20.686	0.046	0.046	0.000	0.000	0.000	0.000
163	A	201	ALA	0	-0.038	-0.009	22.728	0.011	0.011	0.000	0.000	0.000	0.000
164	A	202	ASP	-1	-0.826	-0.894	19.092	-0.335	-0.335	0.000	0.000	0.000	0.000
165	A	203	VAL	0	-0.043	-0.025	18.189	0.000	0.000	0.000	0.000	0.000	0.000
166	A	204	GLU	-1	-0.806	-0.886	16.900	-0.342	-0.342	0.000	0.000	0.000	0.000
167	A	205	VAL	0	-0.018	-0.017	10.595	0.000	0.000	0.000	0.000	0.000	0.000
168	A	206	MET	0	-0.009	-0.009	11.034	0.018	0.018	0.000	0.000	0.000	0.000
169	A	207	SER	0	-0.001	-0.012	5.670	0.114	0.114	0.000	0.000	0.000	0.000
170	A	208	GLU	-1	-0.889	-0.928	8.209	-0.309	-0.309	0.000	0.000	0.000	0.000
171	A	209	HIS	0	-0.035	-0.028	7.326	0.089	0.089	0.000	0.000	0.000	0.000
172	A	210	LEU	0	0.037	0.006	7.444	-0.102	-0.102	0.000	0.000	0.000	0.000
173	A	211	TRP	0	-0.095	-0.029	7.819	0.308	0.308	0.000	0.000	0.000	0.000
174	A	212	ARG	1	0.705	0.824	8.790	0.518	0.518	0.000	0.000	0.000	0.000
175	A	213	VAL	0	-0.003	-0.009	10.342	0.119	0.119	0.000	0.000	0.000	0.000
176	A	214	GLU	-1	-0.749	-0.826	12.699	-0.483	-0.483	0.000	0.000	0.000	0.000
177	A	215	ILE	0	0.006	-0.012	15.768	0.047	0.047	0.000	0.000	0.000	0.000
178	A	216	GLU	-1	-0.777	-0.852	18.847	-0.254	-0.254	0.000	0.000	0.000	0.000
179	A	217	LEU	0	-0.016	0.000	20.962	0.024	0.024	0.000	0.000	0.000	0.000
180	A	218	LYS	1	0.821	0.880	24.072	0.225	0.225	0.000	0.000	0.000	0.000
181	A	219	ARG	1	0.754	0.831	27.800	0.128	0.128	0.000	0.000	0.000	0.000
182	A	220	ASP	-1	-0.739	-0.852	29.753	-0.124	-0.124	0.000	0.000	0.000	0.000
183	A	221	MET	0	-0.036	-0.015	24.376	0.004	0.004	0.000	0.000	0.000	0.000
184	A	222	VAL	0	-0.039	-0.011	25.015	-0.016	-0.016	0.000	0.000	0.000	0.000
185	A	223	ASP	-1	-0.894	-0.944	25.020	-0.141	-0.141	0.000	0.000	0.000	0.000
186	A	224	TYR	0	-0.049	-0.025	24.948	0.013	0.013	0.000	0.000	0.000	0.000
187	A	225	TRP	0	-0.004	-0.019	18.161	-0.027	-0.027	0.000	0.000	0.000	0.000
188	A	226	ASN	0	0.010	0.002	19.499	-0.039	-0.039	0.000	0.000	0.000	0.000
189	A	227	ASP	-1	-0.889	-0.937	18.811	-0.148	-0.148	0.000	0.000	0.000	0.000
190	A	228	CYS	0	-0.053	0.007	19.716	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	229	PHE	0	-0.013	-0.019	13.736	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	230	ASN	0	0.048	0.019	17.428	-0.013	-0.013	0.000	0.000	0.000	0.000
193	A	231	ASP	-1	-0.899	-0.937	18.960	-0.194	-0.194	0.000	0.000	0.000	0.000
194	A	232	LEU	0	0.011	0.013	14.665	0.024	0.024	0.000	0.000	0.000	0.000
195	A	233	HIS	1	0.798	0.894	14.347	0.186	0.186	0.000	0.000	0.000	0.000
196	A	234	ILE	0	0.009	-0.004	10.247	0.015	0.015	0.000	0.000	0.000	0.000
197	A	235	LEU	0	0.000	0.019	10.735	-0.033	-0.033	0.000	0.000	0.000	0.000
198	A	236	LYS	1	0.886	0.940	7.543	0.312	0.312	0.000	0.000	0.000	0.000
199	A	237	PRO	0	-0.033	-0.013	12.516	0.078	0.078	0.000	0.000	0.000	0.000
200	A	238	ASP	-1	-0.755	-0.845	16.103	0.122	0.122	0.000	0.000	0.000	0.000
201	A	239	TRP	0	0.007	-0.012	18.271	0.004	0.004	0.000	0.000	0.000	0.000
202	A	240	SER	0	-0.055	-0.060	20.989	-0.008	-0.008	0.000	0.000	0.000	0.000
203	A	241	SER	0	-0.012	-0.017	20.160	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	242	LEU	0	-0.038	-0.010	22.998	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	243	GLU	-1	-0.891	-0.948	25.696	0.072	0.072	0.000	0.000	0.000	0.000
206	A	244	LYS	1	0.869	0.930	28.975	-0.032	-0.032	0.000	0.000	0.000	0.000
207	A	245	VAL	0	0.068	0.022	29.925	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	246	LYS	1	0.937	0.955	30.114	-0.009	-0.009	0.000	0.000	0.000	0.000
209	A	247	ASP	-1	-0.782	-0.870	27.989	0.005	0.005	0.000	0.000	0.000	0.000
210	A	248	GLN	0	0.041	0.036	25.644	-0.016	-0.016	0.000	0.000	0.000	0.000
211	A	249	ALA	0	-0.001	-0.002	25.762	-0.009	-0.009	0.000	0.000	0.000	0.000
212	A	250	MET	0	-0.032	-0.006	27.677	-0.012	-0.012	0.000	0.000	0.000	0.000
213	A	251	ILE	0	0.028	0.005	21.679	-0.013	-0.013	0.000	0.000	0.000	0.000
214	A	252	TYR	0	0.017	0.019	22.683	-0.014	-0.014	0.000	0.000	0.000	0.000
215	A	253	MET	0	-0.003	-0.001	23.906	-0.012	-0.012	0.000	0.000	0.000	0.000
216	A	254	LEU	0	-0.038	-0.025	24.239	-0.011	-0.011	0.000	0.000	0.000	0.000
217	A	255	ILE	0	-0.029	-0.007	18.629	-0.015	-0.015	0.000	0.000	0.000	0.000
218	A	256	HIS	0	-0.061	-0.026	20.585	-0.028	-0.028	0.000	0.000	0.000	0.000
219	A	257	GLU	-1	-0.795	-0.855	23.038	-0.108	-0.108	0.000	0.000	0.000	0.000
220	A	258	GLU	-1	-0.716	-0.796	22.165	-0.189	-0.189	0.000	0.000	0.000	0.000
221	A	259	SER	0	-0.053	-0.068	25.625	0.008	0.008	0.000	0.000	0.000	0.000
222	A	260	THR	0	-0.008	-0.039	27.504	0.010	0.010	0.000	0.000	0.000	0.000
223	A	261	TRP	0	0.013	0.018	22.694	0.015	0.015	0.000	0.000	0.000	0.000
224	A	262	GLY	0	-0.056	-0.021	28.417	0.004	0.004	0.000	0.000	0.000	0.000
225	A	263	LYS	1	0.847	0.907	31.669	0.081	0.081	0.000	0.000	0.000	0.000
226	A	264	LEU	0	-0.007	0.021	28.862	0.007	0.007	0.000	0.000	0.000	0.000
227	A	265	GLU	-1	-0.822	-0.903	32.900	-0.045	-0.045	0.000	0.000	0.000	0.000
228	A	266	ARG	1	0.966	0.968	32.640	0.051	0.051	0.000	0.000	0.000	0.000
229	A	267	ARG	1	0.959	0.969	31.644	0.017	0.017	0.000	0.000	0.000	0.000
230	A	268	THR	0	0.007	-0.002	31.192	0.004	0.004	0.000	0.000	0.000	0.000
231	A	269	LYS	1	0.845	0.908	28.167	0.074	0.074	0.000	0.000	0.000	0.000
232	A	270	ASN	0	0.040	0.022	26.825	-0.012	-0.012	0.000	0.000	0.000	0.000
233	A	271	LYS	1	0.908	0.971	26.168	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	272	TYR	0	-0.004	-0.030	25.328	0.007	0.007	0.000	0.000	0.000	0.000
235	A	273	ARG	1	0.843	0.926	22.246	0.097	0.097	0.000	0.000	0.000	0.000
236	A	274	GLU	-1	-0.948	-0.968	21.428	0.001	0.001	0.000	0.000	0.000	0.000
237	A	275	MET	0	-0.062	-0.029	21.777	0.013	0.013	0.000	0.000	0.000	0.000
238	A	276	LEU	0	0.028	0.000	18.698	0.012	0.012	0.000	0.000	0.000	0.000
239	A	277	LYS	1	0.859	0.933	17.140	0.080	0.080	0.000	0.000	0.000	0.000
240	A	278	SER	0	-0.047	-0.022	17.503	0.028	0.028	0.000	0.000	0.000	0.000
241	A	279	ILE	0	-0.034	-0.002	19.021	0.015	0.015	0.000	0.000	0.000	0.000
242	A	280	SER	0	-0.020	-0.038	13.700	-0.018	-0.018	0.000	0.000	0.000	0.000
243	A	281	GLU	-1	-0.956	-0.952	12.271	0.592	0.592	0.000	0.000	0.000	0.000
244	A	282	ILE	0	0.010	0.006	7.054	0.088	0.088	0.000	0.000	0.000	0.000
245	A	283	ASP	-1	-0.732	-0.877	10.052	-0.404	-0.404	0.000	0.000	0.000	0.000
246	A	284	LEU	0	0.019	0.014	4.976	0.098	0.098	0.000	0.000	0.000	0.000
247	A	285	THR	0	-0.025	-0.040	8.230	-0.179	-0.179	0.000	0.000	0.000	0.000
248	A	286	ASP	-1	-0.816	-0.907	10.753	-0.050	-0.050	0.000	0.000	0.000	0.000
249	A	287	LEU	0	0.024	0.017	3.953	-0.186	0.046	0.000	-0.065	-0.166	0.000
250	A	288	MET	0	-0.052	0.009	8.029	-0.100	-0.100	0.000	0.000	0.000	0.000
251	A	289	LYS	1	0.824	0.902	10.453	0.231	0.231	0.000	0.000	0.000	0.000
252	A	290	LEU	0	-0.021	0.010	8.657	0.047	0.047	0.000	0.000	0.000	0.000
253	A	291	THR	0	0.057	0.013	7.369	0.066	0.066	0.000	0.000	0.000	0.000
254	A	292	LEU	0	-0.011	0.001	10.616	0.062	0.062	0.000	0.000	0.000	0.000
255	A	293	LYS	1	0.758	0.848	14.047	0.222	0.222	0.000	0.000	0.000	0.000
256	A	294	GLU	-1	-0.900	-0.934	10.090	-0.052	-0.052	0.000	0.000	0.000	0.000
257	A	295	ASN	0	-0.020	-0.019	11.281	0.067	0.067	0.000	0.000	0.000	0.000
258	A	296	GLU	-1	-0.860	-0.901	15.255	-0.140	-0.140	0.000	0.000	0.000	0.000
259	A	297	LYS	1	0.969	0.962	18.377	0.051	0.051	0.000	0.000	0.000	0.000
260	A	298	GLN	0	0.008	0.004	16.379	0.034	0.034	0.000	0.000	0.000	0.000
261	A	299	LEU	0	0.038	0.022	15.040	0.012	0.012	0.000	0.000	0.000	0.000
262	A	300	GLN	0	0.015	-0.008	19.405	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	301	LYS	1	0.760	0.859	22.740	0.102	0.102	0.000	0.000	0.000	0.000
264	A	302	GLN	0	-0.001	0.002	19.091	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	303	ILE	0	0.015	0.017	22.695	0.001	0.001	0.000	0.000	0.000	0.000
266	A	304	GLU	-1	-0.762	-0.874	25.313	-0.086	-0.086	0.000	0.000	0.000	0.000
267	A	305	PHE	0	-0.049	-0.010	26.317	0.013	0.013	0.000	0.000	0.000	0.000
268	A	306	TRP	0	0.052	0.010	25.194	0.014	0.014	0.000	0.000	0.000	0.000
269	A	307	GLN	0	0.018	0.030	30.126	0.002	0.002	0.000	0.000	0.000	0.000
270	A	308	ARG	1	0.804	0.876	30.793	0.101	0.101	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:39:PRO)