FMO DATABASE

FMODB ID: 17R8Z

Calculation Name: 5DN7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5DN7

Chain ID: A

ChEMBL ID:

UniProt ID: Q6A070

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	250
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3196084.18505
FMO2-HF: Nuclear repulsion	3098691.944482
FMO2-HF: Total energy	-97392.240569
FMO2-MP2: Total energy	-97679.13117

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:345:LEU)

Summations of interaction energy for fragment #1(A:345:LEU)

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.
-12.895	-4.126	6.243	-4.574	-10.44	-0.035

Interaction energy analysis for fragmet #1(A:345:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.028 / q_NPA : -0.022

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	347	PHE	0	-0.027	-0.014	3.764	-2.396	-0.641	-0.007	-0.750	-0.998	0.004
4	A	348	GLU	-1	-0.822	-0.901	2.551	-2.070	-1.332	0.999	-0.547	-1.190	0.001
5	A	349	ILE	0	-0.039	-0.012	2.860	-2.681	-0.833	1.331	-0.746	-2.434	-0.013
6	A	350	ILE	0	0.007	-0.005	2.793	-2.828	-0.584	0.559	-1.024	-1.780	-0.014
7	A	351	PRO	0	0.052	0.034	2.336	-1.695	0.972	3.300	-2.349	-3.618	-0.013
8	A	352	GLN	0	0.043	0.000	3.135	-1.429	-1.988	0.062	0.844	-0.347	0.000
9	A	353	GLU	-1	-0.812	-0.909	5.429	0.229	0.229	0.000	0.000	0.000	0.000
10	A	354	LEU	0	0.041	0.044	6.685	-0.299	-0.299	0.000	0.000	0.000	0.000
11	A	355	HIS	0	-0.010	0.003	6.181	-0.308	-0.308	0.000	0.000	0.000	0.000
12	A	356	ALA	0	0.052	0.017	8.117	-0.197	-0.197	0.000	0.000	0.000	0.000
13	A	357	ARG	1	0.689	0.791	10.342	-0.570	-0.570	0.000	0.000	0.000	0.000
14	A	358	LEU	0	-0.011	-0.005	9.342	-0.115	-0.115	0.000	0.000	0.000	0.000
15	A	359	LEU	0	-0.053	-0.025	11.505	-0.096	-0.096	0.000	0.000	0.000	0.000
16	A	360	ASP	-1	-0.847	-0.942	14.075	0.461	0.461	0.000	0.000	0.000	0.000
17	A	361	GLN	0	-0.038	0.006	14.248	-0.053	-0.053	0.000	0.000	0.000	0.000
18	A	362	GLU	-1	-0.854	-0.905	15.123	0.274	0.274	0.000	0.000	0.000	0.000
19	A	363	ASP	-1	-0.918	-0.979	16.903	0.082	0.082	0.000	0.000	0.000	0.000
20	A	364	TYR	0	0.014	0.016	19.304	-0.016	-0.016	0.000	0.000	0.000	0.000
21	A	365	LYS	1	0.828	0.901	21.137	-0.120	-0.120	0.000	0.000	0.000	0.000
22	A	366	ASN	0	-0.039	-0.015	18.976	-0.049	-0.049	0.000	0.000	0.000	0.000
23	A	367	ARG	1	0.959	0.974	16.216	-0.096	-0.096	0.000	0.000	0.000	0.000
24	A	368	THR	0	-0.070	-0.044	16.035	-0.017	-0.017	0.000	0.000	0.000	0.000
25	A	369	GLN	0	-0.026	-0.010	14.530	-0.053	-0.053	0.000	0.000	0.000	0.000
26	A	370	ALA	0	0.077	0.045	12.312	-0.023	-0.023	0.000	0.000	0.000	0.000
27	A	371	VAL	0	0.000	-0.012	11.806	-0.068	-0.068	0.000	0.000	0.000	0.000
28	A	372	GLU	-1	-0.822	-0.886	13.200	-0.231	-0.231	0.000	0.000	0.000	0.000
29	A	373	GLU	-1	-0.767	-0.858	10.086	0.140	0.140	0.000	0.000	0.000	0.000
30	A	374	LEU	0	-0.025	-0.009	7.688	-0.129	-0.129	0.000	0.000	0.000	0.000
31	A	375	LYS	1	0.816	0.891	9.769	0.039	0.039	0.000	0.000	0.000	0.000
32	A	376	GLN	0	-0.033	-0.019	11.316	-0.075	-0.075	0.000	0.000	0.000	0.000
33	A	377	LEU	0	-0.053	-0.021	4.657	-0.122	-0.046	-0.001	-0.002	-0.073	0.000
34	A	378	LEU	0	-0.032	-0.023	8.316	-0.155	-0.155	0.000	0.000	0.000	0.000
35	A	379	GLY	0	-0.002	0.018	10.147	0.024	0.024	0.000	0.000	0.000	0.000
36	A	380	LYS	1	0.863	0.925	10.323	0.461	0.461	0.000	0.000	0.000	0.000
37	A	381	PHE	0	0.085	0.045	6.235	-0.124	-0.124	0.000	0.000	0.000	0.000
38	A	382	ASN	0	0.008	0.004	8.536	0.197	0.197	0.000	0.000	0.000	0.000
39	A	383	PRO	0	0.083	0.051	10.071	-0.071	-0.071	0.000	0.000	0.000	0.000
40	A	384	SER	0	0.031	0.022	11.078	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	385	SER	0	-0.077	-0.045	9.384	0.075	0.075	0.000	0.000	0.000	0.000
42	A	386	THR	0	-0.026	0.001	7.525	-0.081	-0.081	0.000	0.000	0.000	0.000
43	A	387	PRO	0	0.041	0.033	8.463	0.193	0.193	0.000	0.000	0.000	0.000
44	A	388	HIS	0	0.059	0.006	11.193	-0.091	-0.091	0.000	0.000	0.000	0.000
45	A	389	ALA	0	0.016	0.001	12.394	0.004	0.004	0.000	0.000	0.000	0.000
46	A	390	SER	0	-0.024	-0.026	7.553	0.145	0.145	0.000	0.000	0.000	0.000
47	A	391	LEU	0	-0.003	0.008	9.571	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	392	VAL	0	0.005	0.003	11.271	0.070	0.070	0.000	0.000	0.000	0.000
49	A	393	GLY	0	-0.015	-0.008	10.975	0.080	0.080	0.000	0.000	0.000	0.000
50	A	394	PHE	0	0.018	-0.002	8.293	0.075	0.075	0.000	0.000	0.000	0.000
51	A	395	ILE	0	0.030	0.009	10.515	0.106	0.106	0.000	0.000	0.000	0.000
52	A	396	SER	0	-0.012	0.002	14.067	0.079	0.079	0.000	0.000	0.000	0.000
53	A	397	LEU	0	0.004	0.010	9.913	0.068	0.068	0.000	0.000	0.000	0.000
54	A	398	LEU	0	0.007	-0.002	12.760	0.061	0.061	0.000	0.000	0.000	0.000
55	A	399	TYR	0	0.011	0.000	15.366	0.041	0.041	0.000	0.000	0.000	0.000
56	A	400	ASN	0	-0.055	-0.047	16.516	0.051	0.051	0.000	0.000	0.000	0.000
57	A	401	LEU	0	0.012	0.028	13.534	0.019	0.019	0.000	0.000	0.000	0.000
58	A	402	LEU	0	-0.082	-0.039	17.961	0.013	0.013	0.000	0.000	0.000	0.000
59	A	403	ASP	-1	-0.856	-0.914	20.996	-0.035	-0.035	0.000	0.000	0.000	0.000
60	A	404	ASP	-1	-0.839	-0.896	20.668	0.061	0.061	0.000	0.000	0.000	0.000
61	A	405	SER	0	-0.003	-0.005	22.757	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	406	ASN	0	-0.026	-0.008	23.157	-0.017	-0.017	0.000	0.000	0.000	0.000
63	A	407	PHE	0	0.053	-0.004	23.762	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	408	LYS	1	0.966	0.980	23.274	-0.018	-0.018	0.000	0.000	0.000	0.000
65	A	409	VAL	0	0.029	0.029	18.272	-0.017	-0.017	0.000	0.000	0.000	0.000
66	A	410	VAL	0	0.027	0.037	19.504	-0.026	-0.026	0.000	0.000	0.000	0.000
67	A	411	HIS	0	0.001	-0.012	21.013	-0.018	-0.018	0.000	0.000	0.000	0.000
68	A	412	GLY	0	0.040	0.015	18.430	-0.021	-0.021	0.000	0.000	0.000	0.000
69	A	413	THR	0	-0.004	-0.020	16.093	-0.039	-0.039	0.000	0.000	0.000	0.000
70	A	414	LEU	0	-0.005	-0.006	17.212	-0.043	-0.043	0.000	0.000	0.000	0.000
71	A	415	GLN	0	-0.027	-0.016	18.355	-0.027	-0.027	0.000	0.000	0.000	0.000
72	A	416	VAL	0	-0.008	-0.001	12.379	-0.038	-0.038	0.000	0.000	0.000	0.000
73	A	417	LEU	0	0.005	0.004	15.083	-0.059	-0.059	0.000	0.000	0.000	0.000
74	A	418	HIS	0	0.030	0.006	17.024	-0.020	-0.020	0.000	0.000	0.000	0.000
75	A	419	LEU	0	-0.015	0.004	13.918	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	420	LEU	0	0.016	0.002	11.773	-0.034	-0.034	0.000	0.000	0.000	0.000
77	A	421	VAL	0	-0.008	-0.013	14.669	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	422	ILE	0	-0.079	-0.047	17.887	0.011	0.011	0.000	0.000	0.000	0.000
79	A	423	ARG	1	0.839	0.916	12.531	0.602	0.602	0.000	0.000	0.000	0.000
80	A	424	LEU	0	-0.042	-0.016	14.322	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	425	GLY	0	0.029	0.033	16.423	0.009	0.009	0.000	0.000	0.000	0.000
82	A	426	GLU	-1	-0.849	-0.935	19.923	-0.268	-0.268	0.000	0.000	0.000	0.000
83	A	427	GLN	0	-0.010	-0.009	14.222	0.000	0.000	0.000	0.000	0.000	0.000
84	A	428	VAL	0	0.008	0.002	19.167	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	429	GLN	0	0.000	0.004	20.273	0.032	0.032	0.000	0.000	0.000	0.000
86	A	430	GLN	0	-0.078	-0.033	18.848	0.031	0.031	0.000	0.000	0.000	0.000
87	A	431	PHE	0	-0.003	-0.015	15.260	0.002	0.002	0.000	0.000	0.000	0.000
88	A	432	LEU	0	0.017	0.015	20.083	0.010	0.010	0.000	0.000	0.000	0.000
89	A	433	GLY	0	0.028	0.014	23.413	0.012	0.012	0.000	0.000	0.000	0.000
90	A	434	PRO	0	0.022	-0.003	19.368	0.014	0.014	0.000	0.000	0.000	0.000
91	A	435	VAL	0	0.042	0.032	18.758	0.011	0.011	0.000	0.000	0.000	0.000
92	A	436	ILE	0	0.021	0.020	21.161	0.016	0.016	0.000	0.000	0.000	0.000
93	A	437	ALA	0	0.002	0.005	23.428	0.015	0.015	0.000	0.000	0.000	0.000
94	A	438	ALA	0	-0.018	-0.019	20.445	0.017	0.017	0.000	0.000	0.000	0.000
95	A	439	SER	0	-0.022	-0.025	22.460	0.010	0.010	0.000	0.000	0.000	0.000
96	A	440	VAL	0	-0.015	-0.015	24.773	0.013	0.013	0.000	0.000	0.000	0.000
97	A	441	LYS	1	0.748	0.878	21.934	0.082	0.082	0.000	0.000	0.000	0.000
98	A	442	VAL	0	0.010	0.002	23.954	0.012	0.012	0.000	0.000	0.000	0.000
99	A	443	LEU	0	0.007	0.010	27.103	0.005	0.005	0.000	0.000	0.000	0.000
100	A	444	ALA	0	-0.026	-0.014	30.396	0.006	0.006	0.000	0.000	0.000	0.000
101	A	445	ASP	-1	-0.791	-0.884	28.624	-0.030	-0.030	0.000	0.000	0.000	0.000
102	A	446	ASN	0	-0.047	-0.015	30.937	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	447	LYS	1	0.827	0.896	29.168	0.032	0.032	0.000	0.000	0.000	0.000
104	A	448	LEU	0	0.040	0.025	30.629	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	449	VAL	0	0.023	0.002	26.749	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	450	ILE	0	0.022	0.018	25.032	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	451	LYS	1	0.883	0.921	26.828	0.060	0.060	0.000	0.000	0.000	0.000
108	A	452	GLN	0	-0.050	-0.037	27.599	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	453	GLU	-1	-0.772	-0.862	22.669	-0.164	-0.164	0.000	0.000	0.000	0.000
110	A	454	TYR	0	0.009	-0.023	24.705	-0.011	-0.011	0.000	0.000	0.000	0.000
111	A	455	MET	0	-0.027	-0.006	26.125	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	456	LYS	1	0.828	0.908	24.178	0.143	0.143	0.000	0.000	0.000	0.000
113	A	457	ILE	0	0.005	0.010	21.251	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	458	PHE	0	0.031	-0.007	24.324	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	459	LEU	0	0.025	0.018	27.473	0.000	0.000	0.000	0.000	0.000	0.000
116	A	460	LYS	1	0.795	0.898	21.516	0.254	0.254	0.000	0.000	0.000	0.000
117	A	461	LEU	0	0.012	-0.003	22.643	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	462	MET	0	-0.054	0.012	25.823	0.003	0.003	0.000	0.000	0.000	0.000
119	A	463	LYS	1	0.919	0.979	26.473	0.173	0.173	0.000	0.000	0.000	0.000
120	A	464	GLU	-1	-0.825	-0.902	22.927	-0.239	-0.239	0.000	0.000	0.000	0.000
121	A	465	VAL	0	-0.061	-0.037	25.631	0.000	0.000	0.000	0.000	0.000	0.000
122	A	466	GLY	0	0.051	0.036	28.332	0.010	0.010	0.000	0.000	0.000	0.000
123	A	467	PRO	0	0.036	0.005	31.494	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	468	GLN	0	0.059	0.036	33.434	0.005	0.005	0.000	0.000	0.000	0.000
125	A	469	ARG	1	0.954	0.968	27.591	0.162	0.162	0.000	0.000	0.000	0.000
126	A	470	VAL	0	-0.011	0.001	28.370	0.003	0.003	0.000	0.000	0.000	0.000
127	A	471	LEU	0	0.021	0.005	30.747	0.004	0.004	0.000	0.000	0.000	0.000
128	A	472	SER	0	0.030	0.012	34.066	0.005	0.005	0.000	0.000	0.000	0.000
129	A	473	LEU	0	-0.039	-0.017	28.124	0.004	0.004	0.000	0.000	0.000	0.000
130	A	474	LEU	0	-0.013	-0.004	30.106	0.005	0.005	0.000	0.000	0.000	0.000
131	A	475	LEU	0	0.055	0.022	32.177	0.006	0.006	0.000	0.000	0.000	0.000
132	A	476	GLU	-1	-0.852	-0.894	33.421	-0.066	-0.066	0.000	0.000	0.000	0.000
133	A	477	ASN	0	-0.100	-0.057	30.846	0.009	0.009	0.000	0.000	0.000	0.000
134	A	478	LEU	0	0.040	0.010	34.567	0.004	0.004	0.000	0.000	0.000	0.000
135	A	479	LYS	1	0.821	0.905	35.968	0.066	0.066	0.000	0.000	0.000	0.000
136	A	480	HIS	0	0.012	0.018	31.154	0.008	0.008	0.000	0.000	0.000	0.000
137	A	481	LYS	1	1.027	1.004	34.992	0.019	0.019	0.000	0.000	0.000	0.000
138	A	482	HIS	0	-0.001	0.002	34.328	0.002	0.002	0.000	0.000	0.000	0.000
139	A	483	SER	0	0.053	0.009	36.856	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	484	ARG	1	0.825	0.917	31.956	0.056	0.056	0.000	0.000	0.000	0.000
141	A	485	VAL	0	-0.002	0.013	32.105	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	486	ARG	1	0.824	0.883	34.580	0.034	0.034	0.000	0.000	0.000	0.000
143	A	487	GLU	-1	-0.913	-0.965	37.641	-0.045	-0.045	0.000	0.000	0.000	0.000
144	A	488	GLU	-1	-0.749	-0.834	33.494	-0.073	-0.073	0.000	0.000	0.000	0.000
145	A	489	VAL	0	0.022	0.027	33.566	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	490	VAL	0	0.040	0.027	35.341	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	491	ASN	0	-0.006	-0.006	36.712	0.000	0.000	0.000	0.000	0.000	0.000
148	A	492	ILE	0	0.012	0.008	31.004	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	493	CYS	0	-0.009	-0.002	34.821	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	494	ILE	0	-0.041	-0.010	37.301	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	495	CYS	0	0.002	-0.002	34.575	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	496	SER	0	-0.018	-0.039	34.246	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	497	LEU	0	0.000	-0.009	36.087	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	498	LEU	0	-0.043	-0.009	39.188	0.003	0.003	0.000	0.000	0.000	0.000
155	A	499	THR	0	-0.093	-0.047	33.614	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	500	TYR	0	-0.076	-0.037	31.062	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	501	PRO	0	0.036	0.036	37.871	0.005	0.005	0.000	0.000	0.000	0.000
158	A	502	SER	0	0.017	-0.024	40.777	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	503	GLU	-1	-0.934	-0.967	41.714	-0.079	-0.079	0.000	0.000	0.000	0.000
160	A	504	ASP	-1	-0.893	-0.937	36.952	-0.108	-0.108	0.000	0.000	0.000	0.000
161	A	505	PHE	0	-0.097	-0.059	37.079	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	506	ASP	-1	-0.822	-0.894	40.582	-0.067	-0.067	0.000	0.000	0.000	0.000
163	A	507	LEU	0	0.024	-0.009	42.681	0.002	0.002	0.000	0.000	0.000	0.000
164	A	508	PRO	0	-0.002	-0.005	44.779	0.002	0.002	0.000	0.000	0.000	0.000
165	A	509	LYS	1	0.893	0.953	39.150	0.080	0.080	0.000	0.000	0.000	0.000
166	A	510	LEU	0	0.029	0.027	39.376	0.001	0.001	0.000	0.000	0.000	0.000
167	A	511	SER	0	-0.034	-0.034	42.439	0.003	0.003	0.000	0.000	0.000	0.000
168	A	512	PHE	0	-0.021	-0.028	45.632	0.003	0.003	0.000	0.000	0.000	0.000
169	A	513	ASP	-1	-0.901	-0.940	40.192	-0.067	-0.067	0.000	0.000	0.000	0.000
170	A	514	LEU	0	-0.050	-0.044	40.092	0.001	0.001	0.000	0.000	0.000	0.000
171	A	515	ALA	0	0.020	0.013	43.232	0.002	0.002	0.000	0.000	0.000	0.000
172	A	516	PRO	0	0.034	0.016	44.000	0.003	0.003	0.000	0.000	0.000	0.000
173	A	517	ALA	0	-0.037	-0.012	42.569	0.002	0.002	0.000	0.000	0.000	0.000
174	A	518	LEU	0	-0.012	-0.015	44.594	0.002	0.002	0.000	0.000	0.000	0.000
175	A	519	VAL	0	0.000	0.012	47.912	0.002	0.002	0.000	0.000	0.000	0.000
176	A	520	ASP	-1	-0.732	-0.818	43.079	-0.034	-0.034	0.000	0.000	0.000	0.000
177	A	521	SER	0	0.025	0.021	45.473	0.002	0.002	0.000	0.000	0.000	0.000
178	A	522	LYS	1	0.871	0.913	43.232	0.024	0.024	0.000	0.000	0.000	0.000
179	A	523	ARG	1	0.954	0.961	45.960	0.024	0.024	0.000	0.000	0.000	0.000
180	A	524	ARG	1	0.951	0.972	40.670	0.031	0.031	0.000	0.000	0.000	0.000
181	A	525	VAL	0	0.004	0.026	41.024	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	526	ARG	1	0.900	0.953	43.394	0.026	0.026	0.000	0.000	0.000	0.000
183	A	527	GLN	0	0.002	-0.005	46.319	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	528	ALA	0	0.048	0.037	41.535	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	529	ALA	0	0.036	0.008	43.680	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	530	LEU	0	0.003	0.004	44.997	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	531	GLU	-1	-0.754	-0.860	44.650	-0.047	-0.047	0.000	0.000	0.000	0.000
188	A	532	ALA	0	-0.013	-0.007	42.693	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	533	PHE	0	0.034	0.004	44.366	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	534	ALA	0	-0.015	0.006	47.668	0.000	0.000	0.000	0.000	0.000	0.000
191	A	535	VAL	0	0.021	0.002	42.909	0.000	0.000	0.000	0.000	0.000	0.000
192	A	536	LEU	0	-0.001	0.017	43.634	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	537	ALA	0	0.024	-0.001	46.765	0.000	0.000	0.000	0.000	0.000	0.000
194	A	538	SER	0	-0.066	-0.038	47.926	0.001	0.001	0.000	0.000	0.000	0.000
195	A	539	SER	0	-0.054	-0.025	45.179	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	540	MET	0	-0.042	-0.009	47.279	0.000	0.000	0.000	0.000	0.000	0.000
197	A	541	GLY	0	0.036	0.041	49.676	0.001	0.001	0.000	0.000	0.000	0.000
198	A	542	SER	0	0.030	-0.014	52.525	0.001	0.001	0.000	0.000	0.000	0.000
199	A	543	GLY	0	-0.045	-0.016	55.752	0.002	0.002	0.000	0.000	0.000	0.000
200	A	544	LYS	1	0.913	0.951	51.454	0.054	0.054	0.000	0.000	0.000	0.000
201	A	545	THR	0	0.105	0.053	53.042	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	546	ASN	0	-0.021	-0.014	54.614	0.001	0.001	0.000	0.000	0.000	0.000
203	A	547	VAL	0	0.001	-0.002	50.445	0.001	0.001	0.000	0.000	0.000	0.000
204	A	548	LEU	0	0.037	0.028	48.678	0.000	0.000	0.000	0.000	0.000	0.000
205	A	549	PHE	0	0.019	-0.011	51.930	0.001	0.001	0.000	0.000	0.000	0.000
206	A	550	LYS	1	0.985	1.001	53.682	0.042	0.042	0.000	0.000	0.000	0.000
207	A	551	ALA	0	0.020	0.021	48.947	0.001	0.001	0.000	0.000	0.000	0.000
208	A	552	VAL	0	-0.008	-0.010	50.958	0.000	0.000	0.000	0.000	0.000	0.000
209	A	553	ASP	-1	-0.884	-0.945	52.743	-0.032	-0.032	0.000	0.000	0.000	0.000
210	A	554	THR	0	-0.138	-0.079	50.182	0.001	0.001	0.000	0.000	0.000	0.000
211	A	555	VAL	0	-0.065	-0.035	48.393	0.000	0.000	0.000	0.000	0.000	0.000
212	A	556	GLU	-1	-0.766	-0.874	51.696	-0.027	-0.027	0.000	0.000	0.000	0.000
213	A	557	LEU	0	0.013	0.029	55.123	0.001	0.001	0.000	0.000	0.000	0.000
214	A	558	GLN	0	-0.081	-0.075	58.458	0.001	0.001	0.000	0.000	0.000	0.000
215	A	559	ASP	-1	-0.913	-0.937	56.860	-0.022	-0.022	0.000	0.000	0.000	0.000
216	A	560	ASN	0	-0.092	-0.060	56.751	0.002	0.002	0.000	0.000	0.000	0.000
217	A	561	GLY	0	0.021	0.028	59.530	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	562	ASP	-1	-0.937	-0.967	61.189	-0.024	-0.024	0.000	0.000	0.000	0.000
219	A	563	GLY	0	-0.006	-0.006	58.053	0.001	0.001	0.000	0.000	0.000	0.000
220	A	564	VAL	0	-0.068	-0.046	52.167	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	565	MET	0	0.032	0.025	54.874	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	566	ASN	0	-0.003	-0.001	57.082	0.000	0.000	0.000	0.000	0.000	0.000
223	A	567	ALA	0	-0.002	0.002	54.034	0.000	0.000	0.000	0.000	0.000	0.000
224	A	568	VAL	0	0.016	0.006	51.629	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	569	GLN	0	0.000	-0.005	54.129	0.000	0.000	0.000	0.000	0.000	0.000
226	A	570	ALA	0	-0.013	0.008	56.938	0.000	0.000	0.000	0.000	0.000	0.000
227	A	571	ARG	1	0.744	0.824	48.796	0.043	0.043	0.000	0.000	0.000	0.000
228	A	572	LEU	0	-0.013	-0.014	51.530	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	573	ALA	0	-0.005	0.006	54.642	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	574	ARG	1	0.898	0.957	54.622	0.031	0.031	0.000	0.000	0.000	0.000
231	A	575	LYS	1	0.929	0.981	53.921	0.039	0.039	0.000	0.000	0.000	0.000
232	A	576	THR	0	-0.002	-0.006	51.332	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	577	LEU	0	0.045	0.022	46.775	0.001	0.001	0.000	0.000	0.000	0.000
234	A	578	PRO	0	0.002	0.014	43.225	0.001	0.001	0.000	0.000	0.000	0.000
235	A	579	ARG	1	0.881	0.929	40.987	0.060	0.060	0.000	0.000	0.000	0.000
236	A	580	LEU	0	0.026	0.008	36.045	0.001	0.001	0.000	0.000	0.000	0.000
237	A	581	THR	0	-0.070	-0.040	36.204	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	582	GLU	-1	-0.869	-0.935	33.514	-0.091	-0.091	0.000	0.000	0.000	0.000
239	A	583	GLN	0	-0.050	-0.026	31.918	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	584	GLY	0	0.042	0.029	31.826	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	585	PHE	0	-0.066	-0.042	31.272	0.002	0.002	0.000	0.000	0.000	0.000
242	A	586	VAL	0	0.038	0.022	35.691	0.001	0.001	0.000	0.000	0.000	0.000
243	A	587	GLU	-1	-0.877	-0.913	39.033	-0.053	-0.053	0.000	0.000	0.000	0.000
244	A	588	TYR	0	-0.070	-0.073	41.298	0.001	0.001	0.000	0.000	0.000	0.000
245	A	589	ALA	0	-0.001	0.008	45.156	0.001	0.001	0.000	0.000	0.000	0.000
246	A	590	ILE	0	-0.040	-0.032	48.493	0.003	0.003	0.000	0.000	0.000	0.000
247	A	591	LEU	0	-0.019	0.009	49.767	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	592	MET	0	-0.019	-0.006	51.182	0.001	0.001	0.000	0.000	0.000	0.000
249	A	593	PRO	0	-0.005	-0.007	53.639	0.000	0.000	0.000	0.000	0.000	0.000
250	A	594	SER	0	0.016	0.018	53.142	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:345:LEU)