FMO DATABASE

FMODB ID: 49NLN

Calculation Name: 5L7Z-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5L7Z

Chain ID: A

ChEMBL ID:

UniProt ID: P28750

Base Structure: X-ray

Registration Date: 2023-06-21

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	239
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3090113.005074
FMO2-HF: Nuclear repulsion	2995767.8999
FMO2-HF: Total energy	-94345.105174
FMO2-MP2: Total energy	-94622.137309

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:26:VAL)

Summations of interaction energy for fragment #1(A:26:VAL)

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.
-8.441	-1.221	0.842	-2.965	-5.1	-0.009

Interaction energy analysis for fragmet #1(A:26:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.015 / q_NPA : -0.029

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	28	LEU	0	0.012	0.022	3.260	-2.738	0.703	-0.010	-1.692	-1.740	-0.002
4	A	29	PRO	0	-0.007	0.000	3.529	-0.740	-0.168	0.022	-0.236	-0.359	-0.002
5	A	30	ALA	0	0.005	-0.009	5.456	0.225	0.225	0.000	0.000	0.000	0.000
6	A	31	GLY	0	0.060	0.023	7.410	-0.017	-0.017	0.000	0.000	0.000	0.000
7	A	32	ASN	0	-0.057	-0.010	10.847	0.037	0.037	0.000	0.000	0.000	0.000
8	A	33	TYR	0	-0.030	-0.018	8.254	0.049	0.049	0.000	0.000	0.000	0.000
9	A	34	ILE	0	-0.002	0.006	13.624	0.009	0.009	0.000	0.000	0.000	0.000
10	A	35	LEU	0	0.000	-0.001	11.850	0.025	0.025	0.000	0.000	0.000	0.000
11	A	36	VAL	0	0.009	-0.005	15.325	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	37	GLY	0	-0.006	0.030	16.853	0.030	0.030	0.000	0.000	0.000	0.000
13	A	38	VAL	0	-0.031	-0.025	17.533	-0.021	-0.021	0.000	0.000	0.000	0.000
14	A	39	ASP	-1	-0.774	-0.888	19.889	0.220	0.220	0.000	0.000	0.000	0.000
15	A	40	ILE	0	-0.030	-0.022	22.202	-0.018	-0.018	0.000	0.000	0.000	0.000
16	A	41	ASP	-1	-0.797	-0.888	24.890	0.130	0.130	0.000	0.000	0.000	0.000
17	A	42	THR	0	-0.012	-0.018	26.107	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	43	THR	0	0.010	0.001	29.278	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	44	GLY	0	-0.007	-0.018	29.953	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	45	ARG	1	0.905	0.982	23.252	-0.201	-0.201	0.000	0.000	0.000	0.000
21	A	46	ARG	1	0.964	0.974	25.866	-0.122	-0.122	0.000	0.000	0.000	0.000
22	A	47	LEU	0	0.087	0.031	21.530	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	48	MET	0	0.048	0.055	25.555	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	49	ASP	-1	-0.929	-0.948	28.413	0.131	0.131	0.000	0.000	0.000	0.000
25	A	50	GLU	-1	-0.713	-0.863	28.945	0.097	0.097	0.000	0.000	0.000	0.000
26	A	51	ILE	0	0.024	0.003	24.515	0.002	0.002	0.000	0.000	0.000	0.000
27	A	52	VAL	0	-0.033	-0.030	28.658	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	53	GLN	0	-0.077	-0.059	29.299	-0.016	-0.016	0.000	0.000	0.000	0.000
29	A	54	LEU	0	0.015	0.029	23.161	0.012	0.012	0.000	0.000	0.000	0.000
30	A	55	ALA	0	-0.007	-0.006	24.978	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	56	ALA	0	0.019	-0.001	21.698	0.017	0.017	0.000	0.000	0.000	0.000
32	A	57	TYR	0	-0.018	-0.009	21.542	-0.016	-0.016	0.000	0.000	0.000	0.000
33	A	58	THR	0	0.012	-0.003	20.157	0.004	0.004	0.000	0.000	0.000	0.000
34	A	59	PRO	0	0.006	-0.005	21.190	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	60	THR	0	-0.017	-0.008	24.413	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	61	ASP	-1	-0.816	-0.896	25.066	0.033	0.033	0.000	0.000	0.000	0.000
37	A	62	HIS	1	0.835	0.918	24.866	-0.050	-0.050	0.000	0.000	0.000	0.000
38	A	63	PHE	0	0.018	0.025	25.610	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	64	GLU	-1	-0.798	-0.900	26.761	0.080	0.080	0.000	0.000	0.000	0.000
40	A	65	GLN	0	-0.049	-0.016	29.194	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	66	TYR	0	0.014	0.003	30.679	0.006	0.006	0.000	0.000	0.000	0.000
42	A	67	ILE	0	-0.015	-0.021	29.223	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	68	MET	0	-0.073	-0.026	33.397	0.002	0.002	0.000	0.000	0.000	0.000
44	A	69	PRO	0	-0.018	0.010	34.140	0.000	0.000	0.000	0.000	0.000	0.000
45	A	70	TYR	0	0.020	-0.014	34.896	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	71	MET	0	-0.018	0.002	36.175	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	72	ASN	0	-0.035	-0.040	37.607	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	73	LEU	0	0.024	0.019	33.931	0.004	0.004	0.000	0.000	0.000	0.000
49	A	74	ASN	0	0.051	0.036	32.533	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	75	PRO	0	0.029	-0.006	36.301	0.001	0.001	0.000	0.000	0.000	0.000
51	A	76	ALA	0	0.043	0.017	33.303	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	77	ALA	0	-0.004	-0.001	32.334	0.002	0.002	0.000	0.000	0.000	0.000
53	A	78	ARG	1	0.889	0.945	33.426	-0.083	-0.083	0.000	0.000	0.000	0.000
54	A	79	GLN	0	0.006	0.012	35.957	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	80	ARG	1	0.909	0.965	28.465	-0.143	-0.143	0.000	0.000	0.000	0.000
56	A	81	HIS	0	0.034	-0.004	28.336	0.004	0.004	0.000	0.000	0.000	0.000
57	A	82	GLN	0	-0.046	-0.011	33.343	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	83	VAL	0	0.020	0.020	35.433	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	84	ARG	1	0.945	0.960	37.449	-0.062	-0.062	0.000	0.000	0.000	0.000
60	A	85	VAL	0	-0.002	0.004	38.712	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	86	ILE	0	-0.060	-0.024	41.286	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	87	SER	0	0.027	-0.002	45.042	0.001	0.001	0.000	0.000	0.000	0.000
63	A	88	ILE	0	-0.005	-0.003	47.581	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	89	GLY	0	0.037	0.024	50.459	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	90	PHE	0	0.019	0.010	50.211	0.002	0.002	0.000	0.000	0.000	0.000
66	A	91	TYR	0	-0.003	0.010	47.238	0.002	0.002	0.000	0.000	0.000	0.000
67	A	92	ARG	1	0.890	0.945	39.279	-0.067	-0.067	0.000	0.000	0.000	0.000
68	A	93	MET	0	0.001	-0.002	41.889	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	94	LEU	0	0.021	0.015	35.930	0.001	0.001	0.000	0.000	0.000	0.000
70	A	95	LYS	1	0.931	0.974	40.277	-0.054	-0.054	0.000	0.000	0.000	0.000
71	A	96	SER	0	0.045	0.026	39.329	0.003	0.003	0.000	0.000	0.000	0.000
72	A	97	MET	0	-0.080	-0.045	40.042	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	98	GLN	0	0.019	0.022	36.872	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	99	THR	0	0.032	0.004	41.050	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	100	TYR	0	-0.003	0.000	43.660	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	101	LYS	1	0.973	0.988	43.726	-0.043	-0.043	0.000	0.000	0.000	0.000
77	A	102	ILE	0	0.008	-0.008	43.066	0.003	0.003	0.000	0.000	0.000	0.000
78	A	103	ILE	0	-0.028	-0.006	36.962	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	104	LYS	1	0.910	0.961	39.428	-0.048	-0.048	0.000	0.000	0.000	0.000
80	A	105	SER	0	0.018	0.005	36.378	0.001	0.001	0.000	0.000	0.000	0.000
81	A	106	LYS	1	0.854	0.920	34.622	-0.055	-0.055	0.000	0.000	0.000	0.000
82	A	107	SER	0	0.078	0.031	35.378	0.005	0.005	0.000	0.000	0.000	0.000
83	A	108	GLU	-1	-0.701	-0.831	28.697	0.112	0.112	0.000	0.000	0.000	0.000
84	A	109	ILE	0	0.019	0.021	30.405	0.001	0.001	0.000	0.000	0.000	0.000
85	A	110	ALA	0	-0.018	-0.018	31.348	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	111	ALA	0	0.015	0.011	30.285	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	112	LEU	0	0.035	0.020	25.216	0.000	0.000	0.000	0.000	0.000	0.000
88	A	113	LYS	1	0.940	0.972	27.410	-0.047	-0.047	0.000	0.000	0.000	0.000
89	A	114	ASP	-1	-0.846	-0.901	29.428	0.046	0.046	0.000	0.000	0.000	0.000
90	A	115	PHE	0	-0.002	-0.004	21.051	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	116	LEU	0	0.003	-0.010	23.283	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	117	ASN	0	0.055	0.022	25.245	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	118	TRP	0	-0.077	-0.040	21.946	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	119	LEU	0	0.022	-0.006	19.929	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	120	GLU	-1	-0.807	-0.882	22.360	0.020	0.020	0.000	0.000	0.000	0.000
96	A	121	GLN	0	-0.003	0.023	24.279	-0.016	-0.016	0.000	0.000	0.000	0.000
97	A	122	LEU	0	-0.012	-0.003	20.677	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	123	LYS	1	0.926	0.956	17.901	0.037	0.037	0.000	0.000	0.000	0.000
99	A	124	THR	0	-0.052	-0.024	21.466	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	125	LYS	1	0.791	0.879	24.787	-0.022	-0.022	0.000	0.000	0.000	0.000
101	A	126	ALA	0	-0.032	0.001	20.406	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	127	GLY	0	0.009	0.018	22.120	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	128	PRO	0	-0.024	-0.031	21.760	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	129	SER	0	-0.015	-0.004	19.185	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	130	SER	0	-0.008	0.012	17.132	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	131	ASP	-1	-0.775	-0.892	12.616	-0.208	-0.208	0.000	0.000	0.000	0.000
107	A	132	GLY	0	-0.094	-0.059	13.916	0.001	0.001	0.000	0.000	0.000	0.000
108	A	133	ILE	0	-0.034	-0.013	15.099	0.000	0.000	0.000	0.000	0.000	0.000
109	A	134	VAL	0	0.025	0.012	9.844	0.012	0.012	0.000	0.000	0.000	0.000
110	A	135	LEU	0	-0.024	-0.013	12.717	-0.014	-0.014	0.000	0.000	0.000	0.000
111	A	136	ILE	0	0.019	0.003	12.369	0.068	0.068	0.000	0.000	0.000	0.000
112	A	137	TYR	0	0.045	0.012	12.161	-0.034	-0.034	0.000	0.000	0.000	0.000
113	A	138	HIS	0	0.009	-0.001	15.288	0.036	0.036	0.000	0.000	0.000	0.000
114	A	139	GLU	-1	-0.767	-0.884	16.981	0.298	0.298	0.000	0.000	0.000	0.000
115	A	140	GLU	-1	-0.885	-0.933	17.013	0.301	0.301	0.000	0.000	0.000	0.000
116	A	141	ARG	1	0.839	0.920	17.734	-0.229	-0.229	0.000	0.000	0.000	0.000
117	A	142	LYS	1	0.763	0.878	11.130	-0.919	-0.919	0.000	0.000	0.000	0.000
118	A	143	PHE	0	-0.048	-0.043	17.020	-0.031	-0.031	0.000	0.000	0.000	0.000
119	A	144	ILE	0	0.019	0.002	18.159	-0.017	-0.017	0.000	0.000	0.000	0.000
120	A	145	PRO	0	0.012	0.006	14.456	-0.030	-0.030	0.000	0.000	0.000	0.000
121	A	146	TYR	0	-0.028	-0.053	14.530	-0.044	-0.044	0.000	0.000	0.000	0.000
122	A	147	MET	0	0.027	0.024	18.965	-0.027	-0.027	0.000	0.000	0.000	0.000
123	A	148	ILE	0	-0.017	-0.006	19.582	-0.024	-0.024	0.000	0.000	0.000	0.000
124	A	149	LEU	0	-0.011	-0.008	15.494	-0.028	-0.028	0.000	0.000	0.000	0.000
125	A	150	GLU	-1	-0.895	-0.934	20.202	0.153	0.153	0.000	0.000	0.000	0.000
126	A	151	SER	0	-0.043	-0.048	23.213	-0.015	-0.015	0.000	0.000	0.000	0.000
127	A	152	LEU	0	-0.048	-0.028	20.649	-0.017	-0.017	0.000	0.000	0.000	0.000
128	A	153	LYS	1	0.918	0.959	21.078	-0.174	-0.174	0.000	0.000	0.000	0.000
129	A	154	LYS	1	0.883	0.945	24.461	-0.128	-0.128	0.000	0.000	0.000	0.000
130	A	155	TYR	0	-0.079	-0.063	27.559	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	156	GLY	0	0.018	0.025	26.871	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	157	LEU	0	-0.051	-0.033	25.441	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	158	LEU	0	0.016	0.010	18.636	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	159	GLU	-1	-0.869	-0.926	20.689	0.021	0.021	0.000	0.000	0.000	0.000
135	A	160	ARG	1	0.833	0.900	21.410	-0.045	-0.045	0.000	0.000	0.000	0.000
136	A	161	PHE	0	-0.011	-0.010	16.831	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	162	THR	0	-0.032	-0.021	16.525	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	163	ALA	0	0.023	0.026	16.969	-0.023	-0.023	0.000	0.000	0.000	0.000
139	A	164	SER	0	-0.030	-0.025	18.701	-0.025	-0.025	0.000	0.000	0.000	0.000
140	A	165	VAL	0	-0.013	-0.006	14.915	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	166	LYS	1	0.889	0.952	11.233	0.046	0.046	0.000	0.000	0.000	0.000
142	A	167	SER	0	-0.034	-0.055	8.867	0.008	0.008	0.000	0.000	0.000	0.000
143	A	168	PHE	0	0.018	0.023	10.987	-0.082	-0.082	0.000	0.000	0.000	0.000
144	A	169	ALA	0	0.057	0.021	9.137	0.157	0.157	0.000	0.000	0.000	0.000
145	A	170	ASN	0	-0.010	-0.016	10.408	-0.180	-0.180	0.000	0.000	0.000	0.000
146	A	171	SER	0	0.049	0.012	11.397	0.042	0.042	0.000	0.000	0.000	0.000
147	A	172	ILE	0	-0.050	-0.017	13.325	-0.037	-0.037	0.000	0.000	0.000	0.000
148	A	173	ASN	0	-0.028	-0.027	10.378	-0.009	-0.009	0.000	0.000	0.000	0.000
149	A	174	LEU	0	0.033	0.024	10.732	-0.033	-0.033	0.000	0.000	0.000	0.000
150	A	175	ALA	0	0.006	0.002	13.290	-0.037	-0.037	0.000	0.000	0.000	0.000
151	A	176	LYS	1	0.924	0.938	14.347	-0.461	-0.461	0.000	0.000	0.000	0.000
152	A	177	ALA	0	-0.002	0.014	12.839	-0.019	-0.019	0.000	0.000	0.000	0.000
153	A	178	SER	0	-0.024	0.001	14.993	-0.024	-0.024	0.000	0.000	0.000	0.000
154	A	179	ILE	0	-0.048	-0.006	18.101	-0.015	-0.015	0.000	0.000	0.000	0.000
155	A	180	GLY	0	0.018	-0.003	19.225	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	181	ASP	-1	-0.862	-0.916	20.070	0.083	0.083	0.000	0.000	0.000	0.000
157	A	182	ALA	0	-0.018	-0.012	23.338	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	183	ASN	0	-0.019	-0.019	24.196	0.007	0.007	0.000	0.000	0.000	0.000
159	A	184	ILE	0	0.000	0.029	21.935	0.002	0.002	0.000	0.000	0.000	0.000
160	A	185	LYS	1	0.876	0.940	21.817	-0.124	-0.124	0.000	0.000	0.000	0.000
161	A	186	ASN	0	-0.038	-0.038	21.252	0.008	0.008	0.000	0.000	0.000	0.000
162	A	187	TYR	0	0.019	0.004	22.421	-0.023	-0.023	0.000	0.000	0.000	0.000
163	A	188	SER	0	-0.059	-0.031	22.547	0.008	0.008	0.000	0.000	0.000	0.000
164	A	189	LEU	0	0.140	0.059	20.316	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	190	ARG	1	0.842	0.910	23.908	-0.105	-0.105	0.000	0.000	0.000	0.000
166	A	191	LYS	1	0.893	0.958	26.165	-0.127	-0.127	0.000	0.000	0.000	0.000
167	A	192	LEU	0	0.098	0.052	20.095	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	193	SER	0	0.021	0.018	24.249	-0.012	-0.012	0.000	0.000	0.000	0.000
169	A	194	LYS	1	0.914	0.944	25.646	-0.083	-0.083	0.000	0.000	0.000	0.000
170	A	195	ILE	0	-0.016	0.003	25.518	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	196	LEU	0	0.000	0.003	21.206	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	197	SER	0	-0.054	-0.008	25.518	-0.013	-0.013	0.000	0.000	0.000	0.000
173	A	256	LEU	0	0.038	0.022	29.144	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	257	PHE	0	0.005	-0.005	32.671	0.003	0.003	0.000	0.000	0.000	0.000
175	A	258	ASP	-1	-0.814	-0.919	28.233	0.118	0.118	0.000	0.000	0.000	0.000
176	A	259	GLY	0	0.074	0.038	28.676	0.011	0.011	0.000	0.000	0.000	0.000
177	A	260	ASN	0	-0.028	0.004	30.453	0.007	0.007	0.000	0.000	0.000	0.000
178	A	261	ALA	0	0.060	0.026	25.937	0.002	0.002	0.000	0.000	0.000	0.000
179	A	262	SER	0	0.059	0.012	25.668	0.007	0.007	0.000	0.000	0.000	0.000
180	A	263	VAL	0	-0.067	-0.025	26.612	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	264	ARG	1	0.721	0.849	23.772	-0.156	-0.156	0.000	0.000	0.000	0.000
182	A	265	ALA	0	0.023	0.027	21.734	0.011	0.011	0.000	0.000	0.000	0.000
183	A	266	LYS	1	0.890	0.955	21.461	-0.070	-0.070	0.000	0.000	0.000	0.000
184	A	267	LEU	0	-0.036	-0.023	22.525	0.000	0.000	0.000	0.000	0.000	0.000
185	A	268	ALA	0	0.008	0.002	18.126	0.003	0.003	0.000	0.000	0.000	0.000
186	A	269	PHE	0	-0.010	-0.001	17.807	0.011	0.011	0.000	0.000	0.000	0.000
187	A	270	ASP	-1	-0.820	-0.928	18.534	0.076	0.076	0.000	0.000	0.000	0.000
188	A	271	VAL	0	-0.020	-0.006	18.686	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	272	ALA	0	0.001	0.006	14.582	0.001	0.001	0.000	0.000	0.000	0.000
190	A	273	LEU	0	0.047	0.020	15.940	-0.010	-0.010	0.000	0.000	0.000	0.000
191	A	274	GLN	0	-0.076	-0.052	17.875	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	275	LEU	0	-0.033	-0.025	16.589	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	276	SER	0	-0.070	-0.029	13.674	-0.016	-0.016	0.000	0.000	0.000	0.000
194	A	277	ASN	0	-0.006	-0.005	15.223	-0.037	-0.037	0.000	0.000	0.000	0.000
195	A	278	SER	0	-0.048	-0.007	18.290	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	279	ASP	-1	-0.797	-0.896	20.377	0.016	0.016	0.000	0.000	0.000	0.000
197	A	280	GLY	0	0.035	0.032	22.701	0.011	0.011	0.000	0.000	0.000	0.000
198	A	281	LYS	1	0.753	0.858	25.354	-0.045	-0.045	0.000	0.000	0.000	0.000
199	A	282	PRO	0	0.061	0.051	21.246	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	283	GLU	-1	-0.834	-0.933	23.576	0.014	0.014	0.000	0.000	0.000	0.000
201	A	284	PRO	0	-0.017	-0.021	21.574	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	285	LYS	1	0.879	0.936	21.717	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	286	SER	0	0.022	0.022	21.996	-0.011	-0.011	0.000	0.000	0.000	0.000
204	A	287	SER	0	0.049	0.011	18.700	0.003	0.003	0.000	0.000	0.000	0.000
205	A	288	GLU	-1	-0.896	-0.938	17.670	-0.066	-0.066	0.000	0.000	0.000	0.000
206	A	289	ALA	0	0.003	0.018	16.897	0.001	0.001	0.000	0.000	0.000	0.000
207	A	290	LEU	0	-0.022	-0.024	16.323	0.016	0.016	0.000	0.000	0.000	0.000
208	A	291	GLU	-1	-0.903	-0.951	12.986	-0.126	-0.126	0.000	0.000	0.000	0.000
209	A	292	ASN	0	0.004	0.000	12.231	-0.029	-0.029	0.000	0.000	0.000	0.000
210	A	293	MET	0	-0.050	-0.016	12.110	0.016	0.016	0.000	0.000	0.000	0.000
211	A	294	PHE	0	-0.012	-0.018	7.425	0.053	0.053	0.000	0.000	0.000	0.000
212	A	295	ASN	0	-0.026	-0.035	7.589	-0.025	-0.025	0.000	0.000	0.000	0.000
213	A	296	ALA	0	-0.001	0.014	7.356	0.008	0.008	0.000	0.000	0.000	0.000
214	A	297	ILE	0	-0.026	-0.028	8.296	0.103	0.103	0.000	0.000	0.000	0.000
215	A	298	ARG	1	0.903	0.965	2.902	-0.015	1.055	0.175	-0.258	-0.986	0.000
216	A	299	PRO	0	-0.034	-0.018	2.601	-1.521	-0.031	0.651	-0.766	-1.376	-0.003
217	A	300	PHE	0	-0.030	-0.027	3.536	1.156	1.686	0.005	-0.011	-0.525	-0.002
218	A	301	ALA	0	-0.044	-0.018	5.230	0.006	0.006	0.000	0.000	0.000	0.000
219	A	302	LYS	1	0.923	0.978	4.930	-3.626	-3.509	-0.001	-0.002	-0.114	0.000
220	A	303	LEU	0	0.027	0.028	7.238	-0.321	-0.321	0.000	0.000	0.000	0.000
221	A	304	VAL	0	-0.005	-0.006	9.208	0.090	0.090	0.000	0.000	0.000	0.000
222	A	305	VAL	0	0.002	-0.005	12.527	0.023	0.023	0.000	0.000	0.000	0.000
223	A	306	SER	0	0.019	-0.007	8.308	-0.124	-0.124	0.000	0.000	0.000	0.000
224	A	307	ASP	-1	-0.795	-0.891	11.401	0.801	0.801	0.000	0.000	0.000	0.000
225	A	308	VAL	0	-0.044	-0.026	13.241	-0.049	-0.049	0.000	0.000	0.000	0.000
226	A	309	LEU	0	0.038	0.036	13.564	-0.028	-0.028	0.000	0.000	0.000	0.000
227	A	310	GLU	-1	-0.824	-0.878	11.811	0.919	0.919	0.000	0.000	0.000	0.000
228	A	311	LEU	0	-0.063	-0.030	15.959	-0.036	-0.036	0.000	0.000	0.000	0.000
229	A	312	ASP	-1	-0.864	-0.953	18.755	0.182	0.182	0.000	0.000	0.000	0.000
230	A	313	ILE	0	-0.020	-0.003	16.830	-0.021	-0.021	0.000	0.000	0.000	0.000
231	A	314	GLN	0	-0.050	-0.034	18.370	-0.051	-0.051	0.000	0.000	0.000	0.000
232	A	315	ILE	0	-0.005	-0.015	21.760	-0.018	-0.018	0.000	0.000	0.000	0.000
233	A	316	GLU	-1	-0.836	-0.890	23.707	0.135	0.135	0.000	0.000	0.000	0.000
234	A	317	ASN	0	-0.014	-0.027	22.145	-0.021	-0.021	0.000	0.000	0.000	0.000
235	A	318	LEU	0	-0.079	-0.035	25.852	-0.014	-0.014	0.000	0.000	0.000	0.000
236	A	319	GLU	-1	-0.928	-0.957	28.250	0.118	0.118	0.000	0.000	0.000	0.000
237	A	320	ARG	1	0.845	0.929	25.250	-0.184	-0.184	0.000	0.000	0.000	0.000
238	A	321	GLN	0	-0.120	-0.059	27.148	0.001	0.001	0.000	0.000	0.000	0.000
239	A	322	ASN	0	-0.032	-0.003	31.285	-0.003	-0.003	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:26:VAL)