FMO DATABASE

FMODB ID: Z68NN

Calculation Name: 4RCW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4RCW

Chain ID: A

ChEMBL ID:

UniProt ID: Q96PX8

Base Structure: X-ray

Registration Date: 2023-09-19

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	OptH
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	236
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2995724.741699
FMO2-HF: Nuclear repulsion	2899608.844649
FMO2-HF: Total energy	-96115.89705
FMO2-MP2: Total energy	-96391.65995

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:342:PRO)

Summations of interaction energy for fragment #1(A:342: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.
5.586	-11.08	7.902	16.316	-7.552	-0.02

Interaction energy analysis for fragmet #1(A:342:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.067 / q_NPA : -0.013

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	344	GLY	0	-0.024	-0.013	2.149	16.411	-2.420	0.422	19.856	-1.447	-0.008
4	A	345	CYS	0	-0.079	-0.041	2.797	-4.018	-2.626	0.214	-0.606	-1.000	0.006
5	A	346	SER	0	-0.019	0.004	3.089	0.603	1.859	0.441	-0.620	-1.077	-0.004
6	A	347	CYS	0	-0.017	-0.019	2.292	-1.899	-3.740	6.200	-1.772	-2.587	-0.017
7	A	348	ASP	-1	-0.876	-0.933	4.603	-0.659	-0.559	-0.001	-0.018	-0.081	0.000
8	A	349	HIS	0	-0.033	-0.012	7.867	-0.018	-0.018	0.000	0.000	0.000	0.000
9	A	350	ILE	0	0.064	0.032	10.563	0.089	0.089	0.000	0.000	0.000	0.000
10	A	351	PRO	0	-0.027	0.013	14.153	-0.020	-0.020	0.000	0.000	0.000	0.000
11	A	352	GLY	0	0.011	-0.005	17.106	0.017	0.017	0.000	0.000	0.000	0.000
12	A	353	SER	0	-0.022	-0.044	14.109	-0.032	-0.032	0.000	0.000	0.000	0.000
13	A	354	GLY	0	0.042	0.034	12.721	0.005	0.005	0.000	0.000	0.000	0.000
14	A	355	LEU	0	-0.025	0.003	4.884	-0.030	-0.030	0.000	0.000	0.000	0.000
15	A	356	LYS	1	0.957	0.983	8.349	0.511	0.511	0.000	0.000	0.000	0.000
16	A	357	MET	0	-0.011	-0.024	5.473	-0.471	-0.344	-0.001	-0.022	-0.104	0.000
17	A	358	ASN	0	-0.023	-0.018	6.639	0.136	0.136	0.000	0.000	0.000	0.000
18	A	360	ASN	0	0.141	0.070	9.384	-0.083	-0.083	0.000	0.000	0.000	0.000
19	A	361	ASN	0	0.010	0.012	12.529	0.067	0.067	0.000	0.000	0.000	0.000
20	A	362	ARG	1	0.900	0.969	8.148	-1.018	-1.018	0.000	0.000	0.000	0.000
21	A	363	ASN	0	-0.002	-0.019	12.236	-0.087	-0.087	0.000	0.000	0.000	0.000
22	A	364	VAL	0	0.017	0.014	11.053	0.065	0.065	0.000	0.000	0.000	0.000
23	A	365	SER	0	0.039	0.019	13.822	-0.054	-0.054	0.000	0.000	0.000	0.000
24	A	366	SER	0	-0.023	-0.021	14.781	-0.067	-0.067	0.000	0.000	0.000	0.000
25	A	367	LEU	0	0.052	0.017	12.864	0.048	0.048	0.000	0.000	0.000	0.000
26	A	368	ALA	0	-0.095	-0.040	11.907	-0.037	-0.037	0.000	0.000	0.000	0.000
27	A	369	ASP	-1	-0.900	-0.940	10.868	0.339	0.339	0.000	0.000	0.000	0.000
28	A	370	LEU	0	-0.005	0.011	6.433	0.208	0.208	0.000	0.000	0.000	0.000
29	A	371	LYS	1	0.933	0.943	2.497	-3.320	-2.347	0.628	-0.496	-1.105	0.003
30	A	372	PRO	0	-0.047	-0.039	4.666	-0.654	-0.496	-0.001	-0.006	-0.151	0.000
31	A	373	LYS	1	0.879	0.940	6.926	0.181	0.181	0.000	0.000	0.000	0.000
32	A	374	LEU	0	0.010	-0.011	8.402	0.121	0.121	0.000	0.000	0.000	0.000
33	A	375	SER	0	-0.018	0.033	8.528	-0.123	-0.123	0.000	0.000	0.000	0.000
34	A	376	ASN	0	0.012	-0.006	8.901	-0.158	-0.158	0.000	0.000	0.000	0.000
35	A	377	VAL	0	-0.015	0.005	7.433	-0.044	-0.044	0.000	0.000	0.000	0.000
36	A	378	GLN	0	0.044	0.020	10.104	0.111	0.111	0.000	0.000	0.000	0.000
37	A	379	GLU	-1	-0.921	-0.944	11.827	-0.189	-0.189	0.000	0.000	0.000	0.000
38	A	380	LEU	0	-0.010	-0.001	9.121	-0.085	-0.085	0.000	0.000	0.000	0.000
39	A	381	PHE	0	-0.044	-0.020	10.788	0.029	0.029	0.000	0.000	0.000	0.000
40	A	382	LEU	0	-0.028	-0.029	10.696	0.114	0.114	0.000	0.000	0.000	0.000
41	A	383	ARG	1	0.824	0.915	13.845	-0.097	-0.097	0.000	0.000	0.000	0.000
42	A	384	ASP	-1	-0.860	-0.927	15.728	0.222	0.222	0.000	0.000	0.000	0.000
43	A	385	ASN	0	-0.071	-0.025	12.834	0.072	0.072	0.000	0.000	0.000	0.000
44	A	386	LYS	1	0.931	0.957	16.681	-0.280	-0.280	0.000	0.000	0.000	0.000
45	A	387	ILE	0	0.014	0.010	14.759	0.000	0.000	0.000	0.000	0.000	0.000
46	A	388	HIS	0	0.058	0.030	18.496	-0.018	-0.018	0.000	0.000	0.000	0.000
47	A	389	SER	0	-0.064	-0.027	20.431	-0.021	-0.021	0.000	0.000	0.000	0.000
48	A	390	ILE	0	0.028	0.026	18.332	0.012	0.012	0.000	0.000	0.000	0.000
49	A	391	ARG	1	0.978	0.971	19.062	-0.085	-0.085	0.000	0.000	0.000	0.000
50	A	392	LYS	1	0.951	0.982	19.203	0.020	0.020	0.000	0.000	0.000	0.000
51	A	393	SER	0	-0.026	-0.016	17.939	-0.018	-0.018	0.000	0.000	0.000	0.000
52	A	394	HIS	0	-0.002	0.008	14.875	-0.021	-0.021	0.000	0.000	0.000	0.000
53	A	395	PHE	0	0.034	0.013	13.838	-0.030	-0.030	0.000	0.000	0.000	0.000
54	A	396	VAL	0	-0.014	0.011	15.773	-0.019	-0.019	0.000	0.000	0.000	0.000
55	A	397	ASP	-1	-0.857	-0.936	9.855	-0.530	-0.530	0.000	0.000	0.000	0.000
56	A	398	TYR	0	0.011	0.011	8.329	-0.096	-0.096	0.000	0.000	0.000	0.000
57	A	399	LYS	1	0.935	0.957	13.260	0.245	0.245	0.000	0.000	0.000	0.000
58	A	400	ASN	0	-0.016	-0.006	13.477	-0.020	-0.020	0.000	0.000	0.000	0.000
59	A	401	LEU	0	-0.001	0.013	11.834	-0.015	-0.015	0.000	0.000	0.000	0.000
60	A	402	ILE	0	0.007	-0.007	15.146	0.035	0.035	0.000	0.000	0.000	0.000
61	A	403	LEU	0	-0.015	-0.011	15.655	0.037	0.037	0.000	0.000	0.000	0.000
62	A	404	LEU	0	-0.015	-0.005	14.527	-0.027	-0.027	0.000	0.000	0.000	0.000
63	A	405	ASP	-1	-0.824	-0.919	15.633	0.068	0.068	0.000	0.000	0.000	0.000
64	A	406	LEU	0	-0.055	-0.032	15.729	0.032	0.032	0.000	0.000	0.000	0.000
65	A	407	GLY	0	0.100	0.055	18.363	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	408	ASN	0	-0.062	-0.059	19.354	0.022	0.022	0.000	0.000	0.000	0.000
67	A	409	ASN	0	-0.031	0.000	17.195	0.053	0.053	0.000	0.000	0.000	0.000
68	A	410	ASN	0	0.014	-0.013	20.700	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	411	ILE	0	-0.037	-0.019	19.628	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	412	ALA	0	0.051	0.029	23.257	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	413	THR	0	-0.063	-0.035	25.398	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	414	VAL	0	0.025	-0.006	23.353	0.005	0.005	0.000	0.000	0.000	0.000
73	A	415	GLU	-1	-0.871	-0.926	23.843	0.002	0.002	0.000	0.000	0.000	0.000
74	A	416	ASN	0	0.055	0.063	25.282	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	417	ASN	0	-0.055	-0.040	25.947	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	418	THR	0	-0.034	-0.071	20.297	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	419	PHE	0	0.081	0.023	19.417	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	420	LYS	1	0.980	0.993	21.627	0.059	0.059	0.000	0.000	0.000	0.000
79	A	421	ASN	0	-0.094	-0.069	19.324	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	422	LEU	0	0.027	0.030	17.098	-0.016	-0.016	0.000	0.000	0.000	0.000
81	A	423	LEU	0	0.011	0.004	20.130	0.017	0.017	0.000	0.000	0.000	0.000
82	A	424	ASP	-1	-0.878	-0.940	18.596	-0.221	-0.221	0.000	0.000	0.000	0.000
83	A	425	LEU	0	-0.071	-0.019	17.795	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	426	ARG	1	0.855	0.921	20.458	0.135	0.135	0.000	0.000	0.000	0.000
85	A	427	TRP	0	0.007	0.002	20.421	0.010	0.010	0.000	0.000	0.000	0.000
86	A	428	LEU	0	-0.008	-0.004	20.051	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	429	TYR	0	-0.002	0.000	20.063	0.007	0.007	0.000	0.000	0.000	0.000
88	A	430	MET	0	-0.044	-0.034	20.738	0.007	0.007	0.000	0.000	0.000	0.000
89	A	431	ASP	-1	-0.743	-0.862	23.001	0.043	0.043	0.000	0.000	0.000	0.000
90	A	432	SER	0	-0.038	-0.010	23.726	0.016	0.016	0.000	0.000	0.000	0.000
91	A	433	ASN	0	-0.028	0.007	22.091	0.026	0.026	0.000	0.000	0.000	0.000
92	A	434	TYR	0	-0.016	-0.010	25.476	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	435	LEU	0	-0.011	-0.013	25.713	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	436	ASP	-1	-0.843	-0.923	29.246	0.029	0.029	0.000	0.000	0.000	0.000
95	A	437	THR	0	-0.001	0.002	32.084	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	438	LEU	0	-0.023	-0.006	29.420	0.000	0.000	0.000	0.000	0.000	0.000
97	A	439	SER	0	0.062	0.026	31.378	0.000	0.000	0.000	0.000	0.000	0.000
98	A	440	ARG	1	0.987	1.007	31.366	0.029	0.029	0.000	0.000	0.000	0.000
99	A	441	GLU	-1	-0.934	-0.987	31.013	-0.018	-0.018	0.000	0.000	0.000	0.000
100	A	442	LYS	1	0.877	0.949	27.457	-0.019	-0.019	0.000	0.000	0.000	0.000
101	A	443	PHE	0	0.049	0.028	25.637	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	444	ALA	0	-0.006	0.002	27.453	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	445	GLY	0	-0.096	-0.061	25.139	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	446	LEU	0	0.022	0.039	22.131	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	447	GLN	0	0.017	-0.007	25.564	0.007	0.007	0.000	0.000	0.000	0.000
106	A	448	ASN	0	-0.026	-0.022	24.830	0.014	0.014	0.000	0.000	0.000	0.000
107	A	449	LEU	0	0.012	0.021	23.231	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	450	GLU	-1	-0.915	-0.937	25.853	-0.084	-0.084	0.000	0.000	0.000	0.000
109	A	451	TYR	0	-0.013	0.008	24.048	0.008	0.008	0.000	0.000	0.000	0.000
110	A	452	LEU	0	0.037	0.018	25.284	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	453	ASN	0	-0.015	-0.020	25.119	0.009	0.009	0.000	0.000	0.000	0.000
112	A	454	VAL	0	-0.037	-0.024	25.705	0.003	0.003	0.000	0.000	0.000	0.000
113	A	455	GLU	-1	-0.843	-0.906	27.820	0.024	0.024	0.000	0.000	0.000	0.000
114	A	456	TYR	0	-0.004	-0.015	28.364	0.008	0.008	0.000	0.000	0.000	0.000
115	A	457	ASN	0	0.005	0.018	26.813	0.012	0.012	0.000	0.000	0.000	0.000
116	A	458	ALA	0	-0.022	-0.026	30.378	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	459	ILE	0	0.003	0.000	30.277	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	460	GLN	0	-0.002	-0.009	33.989	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	461	LEU	0	-0.038	-0.018	36.410	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	462	ILE	0	0.011	0.006	34.815	0.000	0.000	0.000	0.000	0.000	0.000
121	A	463	LEU	0	0.027	0.009	35.734	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	464	PRO	0	0.065	0.051	37.343	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	465	GLY	0	0.058	0.046	37.975	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	466	THR	0	-0.065	-0.099	32.322	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	467	PHE	0	0.034	-0.006	31.683	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	468	ASN	0	0.031	0.013	33.826	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	469	ALA	0	-0.093	-0.036	29.881	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	470	MET	0	-0.028	0.009	27.525	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	471	PRO	0	0.033	0.015	30.305	0.002	0.002	0.000	0.000	0.000	0.000
130	A	472	LYS	1	0.893	0.954	29.382	0.081	0.081	0.000	0.000	0.000	0.000
131	A	473	LEU	0	0.028	0.024	28.953	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	474	ARG	1	0.925	0.956	30.718	0.070	0.070	0.000	0.000	0.000	0.000
133	A	475	ILE	0	0.001	-0.007	29.464	0.004	0.004	0.000	0.000	0.000	0.000
134	A	476	LEU	0	0.018	0.018	30.237	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	477	ILE	0	-0.031	-0.005	29.185	0.002	0.002	0.000	0.000	0.000	0.000
136	A	478	LEU	0	0.022	-0.003	30.686	0.002	0.002	0.000	0.000	0.000	0.000
137	A	479	ASN	0	-0.038	-0.026	31.830	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	480	ASN	0	-0.018	0.010	32.808	0.000	0.000	0.000	0.000	0.000	0.000
139	A	481	ASN	0	-0.017	-0.006	32.218	0.008	0.008	0.000	0.000	0.000	0.000
140	A	482	LEU	0	-0.037	-0.026	35.218	0.001	0.001	0.000	0.000	0.000	0.000
141	A	483	LEU	0	-0.008	0.008	36.092	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	484	ARG	1	0.991	0.979	39.401	-0.020	-0.020	0.000	0.000	0.000	0.000
143	A	485	SER	0	-0.019	-0.012	42.090	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	486	LEU	0	0.008	0.005	38.988	0.000	0.000	0.000	0.000	0.000	0.000
145	A	487	PRO	0	-0.047	-0.003	39.798	0.000	0.000	0.000	0.000	0.000	0.000
146	A	488	VAL	0	0.039	0.003	42.953	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	489	ASP	-1	-0.873	-0.919	43.111	-0.015	-0.015	0.000	0.000	0.000	0.000
148	A	490	VAL	0	-0.096	-0.045	37.873	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	491	PHE	0	0.003	-0.028	36.841	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	492	ALA	0	0.032	0.036	39.773	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	493	GLY	0	-0.073	-0.027	37.741	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	494	VAL	0	-0.049	-0.020	33.791	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	495	SER	0	-0.002	0.002	36.484	0.003	0.003	0.000	0.000	0.000	0.000
154	A	496	LEU	0	-0.027	-0.009	34.223	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	497	SER	0	-0.011	0.006	34.604	0.001	0.001	0.000	0.000	0.000	0.000
156	A	498	LYS	1	0.957	0.974	32.489	0.019	0.019	0.000	0.000	0.000	0.000
157	A	499	LEU	0	0.004	0.007	34.778	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	500	SER	0	-0.014	-0.006	33.745	0.000	0.000	0.000	0.000	0.000	0.000
159	A	501	LEU	0	0.008	-0.005	35.251	0.002	0.002	0.000	0.000	0.000	0.000
160	A	502	HIS	0	0.031	0.018	34.645	0.000	0.000	0.000	0.000	0.000	0.000
161	A	503	ASN	0	-0.046	-0.022	37.029	0.003	0.003	0.000	0.000	0.000	0.000
162	A	504	ASN	0	-0.003	0.019	37.184	0.005	0.005	0.000	0.000	0.000	0.000
163	A	505	TYR	0	-0.014	-0.029	39.297	0.001	0.001	0.000	0.000	0.000	0.000
164	A	506	PHE	0	-0.045	-0.009	40.259	0.000	0.000	0.000	0.000	0.000	0.000
165	A	507	MET	0	0.028	0.015	45.074	0.000	0.000	0.000	0.000	0.000	0.000
166	A	508	TYR	0	0.023	-0.003	48.052	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	509	LEU	0	0.006	-0.003	43.821	0.000	0.000	0.000	0.000	0.000	0.000
168	A	510	PRO	0	-0.008	0.014	46.364	0.000	0.000	0.000	0.000	0.000	0.000
169	A	511	VAL	0	0.070	0.016	47.777	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	512	ALA	0	-0.016	-0.007	48.901	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	513	GLY	0	0.019	0.000	47.628	0.001	0.001	0.000	0.000	0.000	0.000
172	A	514	VAL	0	-0.047	-0.016	43.060	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	515	LEU	0	0.000	-0.009	43.707	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	516	ASP	-1	-0.851	-0.916	45.830	-0.014	-0.014	0.000	0.000	0.000	0.000
175	A	517	GLN	0	-0.065	-0.048	44.085	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	518	LEU	0	-0.047	-0.005	40.263	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	519	THR	0	-0.002	-0.004	42.812	0.000	0.000	0.000	0.000	0.000	0.000
178	A	520	SER	0	-0.037	-0.034	40.472	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	521	ILE	0	-0.007	0.016	40.183	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	522	ILE	0	-0.053	-0.037	38.302	0.000	0.000	0.000	0.000	0.000	0.000
181	A	523	GLN	0	0.003	-0.015	36.493	0.000	0.000	0.000	0.000	0.000	0.000
182	A	524	ILE	0	0.003	0.006	38.692	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	525	ASP	-1	-0.835	-0.911	37.854	0.003	0.003	0.000	0.000	0.000	0.000
184	A	526	LEU	0	0.022	0.004	39.697	0.001	0.001	0.000	0.000	0.000	0.000
185	A	527	HIS	0	0.012	-0.015	38.656	0.003	0.003	0.000	0.000	0.000	0.000
186	A	528	GLY	0	0.051	0.017	41.108	0.001	0.001	0.000	0.000	0.000	0.000
187	A	529	ASN	0	-0.050	-0.013	41.145	0.003	0.003	0.000	0.000	0.000	0.000
188	A	530	PRO	0	0.015	0.022	44.197	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	531	TRP	0	0.022	0.002	44.752	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	532	GLU	-1	-0.927	-0.968	49.624	0.010	0.010	0.000	0.000	0.000	0.000
191	A	533	CYS	0	-0.137	-0.075	49.230	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	534	SER	0	0.065	0.021	56.008	0.000	0.000	0.000	0.000	0.000	0.000
193	A	535	CYS	-1	-0.764	-0.904	57.812	0.002	0.002	0.000	0.000	0.000	0.000
194	A	536	THR	0	-0.129	-0.070	54.511	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	537	ILE	0	-0.037	-0.004	50.601	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	538	VAL	0	0.065	0.037	54.005	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	539	PRO	0	-0.038	-0.027	53.882	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	540	PHE	0	-0.004	-0.012	46.619	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	541	LYS	1	0.834	0.906	51.157	0.001	0.001	0.000	0.000	0.000	0.000
200	A	542	GLN	0	0.005	0.001	53.374	0.000	0.000	0.000	0.000	0.000	0.000
201	A	543	TRP	0	-0.030	-0.024	44.572	0.000	0.000	0.000	0.000	0.000	0.000
202	A	544	ALA	0	0.040	0.009	49.130	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	545	GLU	-1	-0.861	-0.915	50.094	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	546	ARG	1	0.830	0.921	52.583	0.010	0.010	0.000	0.000	0.000	0.000
205	A	547	LEU	0	-0.027	0.003	45.834	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	548	GLY	0	-0.012	-0.008	47.619	0.000	0.000	0.000	0.000	0.000	0.000
207	A	549	SER	0	0.017	-0.008	48.399	0.001	0.001	0.000	0.000	0.000	0.000
208	A	550	GLU	-1	-0.937	-0.970	44.201	-0.014	-0.014	0.000	0.000	0.000	0.000
209	A	551	VAL	0	-0.070	-0.004	42.630	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	552	LEU	0	0.003	0.002	42.394	0.000	0.000	0.000	0.000	0.000	0.000
211	A	553	MET	0	-0.078	-0.032	35.928	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	554	SER	0	-0.017	-0.010	41.734	0.001	0.001	0.000	0.000	0.000	0.000
213	A	555	ASP	-1	-0.868	-0.918	43.567	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	556	LEU	0	-0.043	-0.025	45.539	0.002	0.002	0.000	0.000	0.000	0.000
215	A	557	LYS	1	0.899	0.950	47.905	-0.009	-0.009	0.000	0.000	0.000	0.000
216	A	559	GLU	-1	-0.945	-0.969	48.903	0.017	0.017	0.000	0.000	0.000	0.000
217	A	560	THR	0	-0.026	-0.003	51.533	0.000	0.000	0.000	0.000	0.000	0.000
218	A	561	PRO	0	0.108	0.058	54.671	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	562	VAL	0	0.028	0.001	56.899	0.000	0.000	0.000	0.000	0.000	0.000
220	A	563	ASN	0	-0.038	-0.012	58.143	0.001	0.001	0.000	0.000	0.000	0.000
221	A	564	PHE	0	0.015	-0.008	56.817	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	565	PHE	0	-0.002	0.012	50.816	0.000	0.000	0.000	0.000	0.000	0.000
223	A	566	ARG	1	0.882	0.937	47.980	-0.016	-0.016	0.000	0.000	0.000	0.000
224	A	567	LYS	1	0.945	0.973	52.350	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	568	ASP	-1	-0.794	-0.911	51.746	0.001	0.001	0.000	0.000	0.000	0.000
226	A	569	PHE	0	0.032	0.010	49.808	0.000	0.000	0.000	0.000	0.000	0.000
227	A	570	MET	0	-0.008	0.010	50.816	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	571	LEU	0	-0.054	-0.022	54.213	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	572	LEU	0	-0.042	-0.009	57.245	0.000	0.000	0.000	0.000	0.000	0.000
230	A	573	SER	0	0.012	0.013	59.263	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	574	ASN	0	0.040	-0.013	59.906	0.001	0.001	0.000	0.000	0.000	0.000
232	A	575	ASP	-1	-0.889	-0.923	61.885	0.000	0.000	0.000	0.000	0.000	0.000
233	A	576	GLU	-1	-0.995	-1.005	62.149	0.002	0.002	0.000	0.000	0.000	0.000
234	A	577	ILE	0	-0.129	-0.066	57.181	0.001	0.001	0.000	0.000	0.000	0.000
235	A	578	CYS	-1	-0.881	-0.920	61.049	0.002	0.002	0.000	0.000	0.000	0.000
236	A	579	PRO	0	-0.042	-0.005	63.176	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:342:PRO)