FMO DATABASE

FMODB ID: K9R93

Calculation Name: 5J1B-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5J1B

Chain ID: A

ChEMBL ID:

UniProt ID: P32566

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	226
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2834583.085732
FMO2-HF: Nuclear repulsion	2745144.212053
FMO2-HF: Total energy	-89438.873679
FMO2-MP2: Total energy	-89703.49699

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:84:ASN)

Summations of interaction energy for fragment #1(A:84:ASN)

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.
0.495	3.777	0.029	-1.53	-1.781	0.003

Interaction energy analysis for fragmet #1(A:84:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / q_NPA : 0.004

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	86	GLY	0	0.047	0.039	2.927	0.011	2.929	0.031	-1.507	-1.442	0.003
4	A	87	VAL	0	-0.013	-0.017	3.820	2.395	2.646	-0.001	-0.021	-0.229	0.000
5	A	88	SER	0	-0.006	-0.014	4.317	1.302	1.415	-0.001	-0.002	-0.110	0.000
6	A	89	GLU	-1	-0.837	-0.917	5.305	-5.641	-5.641	0.000	0.000	0.000	0.000
7	A	90	THR	0	-0.019	-0.007	8.064	0.826	0.826	0.000	0.000	0.000	0.000
8	A	91	LEU	0	-0.043	-0.015	8.760	0.513	0.513	0.000	0.000	0.000	0.000
9	A	92	LEU	0	-0.034	-0.009	10.346	0.372	0.372	0.000	0.000	0.000	0.000
10	A	93	ALA	0	0.015	0.005	12.110	0.304	0.304	0.000	0.000	0.000	0.000
11	A	94	TRP	0	0.037	0.002	13.539	0.241	0.241	0.000	0.000	0.000	0.000
12	A	95	ARG	1	0.939	0.997	15.163	0.991	0.991	0.000	0.000	0.000	0.000
13	A	96	HIS	0	-0.021	-0.020	15.486	0.065	0.065	0.000	0.000	0.000	0.000
14	A	97	ILE	0	0.018	0.015	16.992	0.109	0.109	0.000	0.000	0.000	0.000
15	A	98	ASP	-1	-0.853	-0.922	19.203	-0.838	-0.838	0.000	0.000	0.000	0.000
16	A	99	PHE	0	-0.083	-0.044	20.982	0.073	0.073	0.000	0.000	0.000	0.000
17	A	100	TRP	0	0.064	0.037	22.455	0.055	0.055	0.000	0.000	0.000	0.000
18	A	101	THR	0	0.011	0.004	23.700	0.056	0.056	0.000	0.000	0.000	0.000
19	A	102	SER	0	-0.089	-0.053	25.726	0.045	0.045	0.000	0.000	0.000	0.000
20	A	103	GLU	-1	-0.990	-0.977	27.219	-0.361	-0.361	0.000	0.000	0.000	0.000
21	A	104	HIS	0	-0.069	-0.051	27.064	0.059	0.059	0.000	0.000	0.000	0.000
22	A	105	ASN	0	-0.034	-0.022	28.961	0.027	0.027	0.000	0.000	0.000	0.000
23	A	106	PRO	0	0.055	0.019	29.440	-0.026	-0.026	0.000	0.000	0.000	0.000
24	A	107	ASP	-1	-0.848	-0.927	30.459	-0.367	-0.367	0.000	0.000	0.000	0.000
25	A	108	LEU	0	-0.002	0.014	26.405	-0.014	-0.014	0.000	0.000	0.000	0.000
26	A	109	ASN	0	-0.085	-0.032	24.868	-0.020	-0.020	0.000	0.000	0.000	0.000
27	A	110	ALA	0	0.012	0.004	26.530	-0.024	-0.024	0.000	0.000	0.000	0.000
28	A	111	THR	0	-0.022	-0.006	27.365	-0.013	-0.013	0.000	0.000	0.000	0.000
29	A	112	LEU	0	-0.054	-0.022	21.906	-0.031	-0.031	0.000	0.000	0.000	0.000
30	A	113	SER	0	0.018	0.021	23.615	0.030	0.030	0.000	0.000	0.000	0.000
31	A	114	ASP	-1	-0.873	-0.934	22.880	-0.566	-0.566	0.000	0.000	0.000	0.000
32	A	115	PRO	0	-0.104	-0.054	19.117	-0.025	-0.025	0.000	0.000	0.000	0.000
33	A	116	CYS	0	0.021	0.040	19.070	0.048	0.048	0.000	0.000	0.000	0.000
34	A	117	THR	0	-0.041	-0.023	19.654	-0.030	-0.030	0.000	0.000	0.000	0.000
35	A	118	GLN	0	0.004	-0.020	16.162	-0.136	-0.136	0.000	0.000	0.000	0.000
36	A	119	ASN	0	0.001	-0.005	19.469	0.000	0.000	0.000	0.000	0.000	0.000
37	A	120	ASP	-1	-0.762	-0.858	21.961	-0.507	-0.507	0.000	0.000	0.000	0.000
38	A	121	ILE	0	-0.021	-0.023	16.071	-0.017	-0.017	0.000	0.000	0.000	0.000
39	A	122	THR	0	-0.043	-0.031	19.927	0.002	0.002	0.000	0.000	0.000	0.000
40	A	123	HIS	0	0.006	0.001	21.214	0.034	0.034	0.000	0.000	0.000	0.000
41	A	124	ALA	0	0.064	0.048	21.459	0.020	0.020	0.000	0.000	0.000	0.000
42	A	125	GLU	-1	-0.895	-0.961	16.445	-0.778	-0.778	0.000	0.000	0.000	0.000
43	A	126	GLU	-1	-0.965	-0.990	21.168	-0.258	-0.258	0.000	0.000	0.000	0.000
44	A	127	ASP	-1	-0.944	-0.963	24.504	-0.330	-0.330	0.000	0.000	0.000	0.000
45	A	128	LEU	0	-0.129	-0.071	22.181	0.021	0.021	0.000	0.000	0.000	0.000
46	A	129	GLU	-1	-0.958	-0.965	23.787	-0.237	-0.237	0.000	0.000	0.000	0.000
47	A	130	VAL	0	-0.083	-0.043	18.054	0.003	0.003	0.000	0.000	0.000	0.000
48	A	131	SER	0	-0.008	0.005	15.074	0.032	0.032	0.000	0.000	0.000	0.000
49	A	132	PHE	0	0.002	-0.006	14.585	-0.088	-0.088	0.000	0.000	0.000	0.000
50	A	133	PRO	0	-0.009	-0.015	10.373	-0.079	-0.079	0.000	0.000	0.000	0.000
51	A	134	ASN	0	-0.026	-0.018	6.332	0.466	0.466	0.000	0.000	0.000	0.000
52	A	135	PRO	0	0.014	0.011	6.760	0.245	0.245	0.000	0.000	0.000	0.000
53	A	136	VAL	0	0.048	0.026	8.642	0.304	0.304	0.000	0.000	0.000	0.000
54	A	137	LYS	1	0.936	0.976	11.701	1.354	1.354	0.000	0.000	0.000	0.000
55	A	138	ALA	0	-0.034	-0.022	9.317	0.173	0.173	0.000	0.000	0.000	0.000
56	A	139	SER	0	0.032	0.019	11.403	0.164	0.164	0.000	0.000	0.000	0.000
57	A	140	PHE	0	0.049	0.022	13.770	0.113	0.113	0.000	0.000	0.000	0.000
58	A	141	LYS	1	0.845	0.936	13.675	1.194	1.194	0.000	0.000	0.000	0.000
59	A	142	ILE	0	-0.058	-0.016	13.009	0.022	0.022	0.000	0.000	0.000	0.000
60	A	143	HIS	1	0.829	0.897	17.074	0.981	0.981	0.000	0.000	0.000	0.000
61	A	144	ASP	-1	-0.767	-0.876	19.162	-0.771	-0.771	0.000	0.000	0.000	0.000
62	A	145	GLY	0	-0.033	-0.028	20.844	0.065	0.065	0.000	0.000	0.000	0.000
63	A	146	GLN	0	-0.036	-0.042	22.652	-0.048	-0.048	0.000	0.000	0.000	0.000
64	A	147	GLU	-1	-0.853	-0.933	25.818	-0.416	-0.416	0.000	0.000	0.000	0.000
65	A	148	ASP	-1	-0.821	-0.936	29.183	-0.363	-0.363	0.000	0.000	0.000	0.000
66	A	149	LEU	0	-0.100	-0.028	32.811	0.022	0.022	0.000	0.000	0.000	0.000
67	A	150	GLU	-1	-0.853	-0.913	34.958	-0.256	-0.256	0.000	0.000	0.000	0.000
68	A	151	SER	0	-0.161	-0.099	38.421	0.010	0.010	0.000	0.000	0.000	0.000
69	A	152	MET	0	-0.047	-0.009	36.859	0.019	0.019	0.000	0.000	0.000	0.000
70	A	153	THR	0	-0.010	-0.022	34.332	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	154	GLY	0	-0.025	-0.002	34.761	0.009	0.009	0.000	0.000	0.000	0.000
72	A	155	THR	0	-0.062	-0.026	29.009	-0.020	-0.020	0.000	0.000	0.000	0.000
73	A	156	SER	0	-0.004	-0.008	30.192	-0.023	-0.023	0.000	0.000	0.000	0.000
74	A	157	GLY	0	-0.019	-0.001	27.511	-0.022	-0.022	0.000	0.000	0.000	0.000
75	A	158	LEU	0	0.012	0.005	20.808	0.009	0.009	0.000	0.000	0.000	0.000
76	A	159	PHE	0	-0.021	-0.029	18.357	-0.022	-0.022	0.000	0.000	0.000	0.000
77	A	160	TYR	0	-0.078	-0.062	23.099	0.011	0.011	0.000	0.000	0.000	0.000
78	A	161	GLY	0	0.065	0.043	26.796	0.028	0.028	0.000	0.000	0.000	0.000
79	A	162	PHE	0	-0.045	-0.020	24.468	0.009	0.009	0.000	0.000	0.000	0.000
80	A	163	GLN	0	0.013	0.013	25.271	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	164	LEU	0	-0.044	-0.016	18.758	-0.045	-0.045	0.000	0.000	0.000	0.000
82	A	165	MET	0	-0.090	-0.023	22.419	0.068	0.068	0.000	0.000	0.000	0.000
83	A	166	THR	0	0.090	0.039	22.121	-0.071	-0.071	0.000	0.000	0.000	0.000
84	A	167	LEU	0	0.020	-0.009	20.057	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	168	ASP	-1	-0.876	-0.941	22.959	-0.462	-0.462	0.000	0.000	0.000	0.000
86	A	169	GLN	0	0.002	0.014	25.968	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	170	VAL	0	0.004	0.009	20.659	0.017	0.017	0.000	0.000	0.000	0.000
88	A	171	VAL	0	0.020	0.037	23.990	0.016	0.016	0.000	0.000	0.000	0.000
89	A	172	ALA	0	-0.001	0.004	25.775	0.034	0.034	0.000	0.000	0.000	0.000
90	A	173	MET	0	-0.021	-0.022	26.506	0.043	0.043	0.000	0.000	0.000	0.000
91	A	174	THR	0	0.012	-0.034	23.896	0.006	0.006	0.000	0.000	0.000	0.000
92	A	175	GLN	0	-0.007	-0.009	26.368	0.029	0.029	0.000	0.000	0.000	0.000
93	A	176	ALA	0	-0.025	0.003	29.575	0.031	0.031	0.000	0.000	0.000	0.000
94	A	177	TRP	0	-0.003	-0.006	27.396	0.045	0.045	0.000	0.000	0.000	0.000
95	A	178	ARG	1	0.817	0.906	23.422	0.457	0.457	0.000	0.000	0.000	0.000
96	A	179	ASN	0	-0.045	-0.027	29.716	0.035	0.035	0.000	0.000	0.000	0.000
97	A	180	VAL	0	-0.036	-0.007	31.463	0.027	0.027	0.000	0.000	0.000	0.000
98	A	181	ALA	0	0.046	0.014	29.299	0.020	0.020	0.000	0.000	0.000	0.000
99	A	182	LYS	1	0.990	1.001	31.422	0.255	0.255	0.000	0.000	0.000	0.000
100	A	183	ASN	0	-0.041	-0.030	34.156	0.027	0.027	0.000	0.000	0.000	0.000
101	A	184	LEU	0	-0.001	-0.001	33.106	0.016	0.016	0.000	0.000	0.000	0.000
102	A	185	ASN	0	-0.021	0.003	31.988	0.009	0.009	0.000	0.000	0.000	0.000
103	A	186	LYS	1	0.871	0.933	35.852	0.190	0.190	0.000	0.000	0.000	0.000
104	A	187	ARG	1	0.906	0.961	38.838	0.188	0.188	0.000	0.000	0.000	0.000
105	A	188	SER	0	0.022	0.032	36.598	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	218	PRO	0	0.050	0.018	34.484	0.006	0.006	0.000	0.000	0.000	0.000
107	A	219	ASP	-1	-0.949	-0.981	32.528	-0.191	-0.191	0.000	0.000	0.000	0.000
108	A	220	GLN	0	-0.036	-0.001	28.249	-0.041	-0.041	0.000	0.000	0.000	0.000
109	A	221	LYS	1	0.865	0.930	27.096	0.236	0.236	0.000	0.000	0.000	0.000
110	A	222	SER	0	-0.007	-0.014	21.023	-0.039	-0.039	0.000	0.000	0.000	0.000
111	A	223	ILE	0	-0.050	-0.010	21.184	0.053	0.053	0.000	0.000	0.000	0.000
112	A	224	PRO	0	0.118	0.027	16.795	-0.050	-0.050	0.000	0.000	0.000	0.000
113	A	225	PRO	0	0.014	0.023	20.043	-0.010	-0.010	0.000	0.000	0.000	0.000
114	A	226	ASN	0	-0.047	-0.033	20.709	0.002	0.002	0.000	0.000	0.000	0.000
115	A	227	ALA	0	0.051	0.044	16.638	0.023	0.023	0.000	0.000	0.000	0.000
116	A	228	VAL	0	0.062	0.040	17.404	-0.060	-0.060	0.000	0.000	0.000	0.000
117	A	229	GLN	0	-0.049	-0.033	19.904	0.090	0.090	0.000	0.000	0.000	0.000
118	A	230	PRO	0	-0.005	0.009	22.866	-0.025	-0.025	0.000	0.000	0.000	0.000
119	A	231	VAL	0	-0.016	-0.020	25.212	0.035	0.035	0.000	0.000	0.000	0.000
120	A	232	TYR	0	0.017	0.001	26.961	-0.025	-0.025	0.000	0.000	0.000	0.000
121	A	233	ALA	0	0.014	0.002	27.071	-0.024	-0.024	0.000	0.000	0.000	0.000
122	A	234	HIS	0	0.038	0.018	22.647	0.009	0.009	0.000	0.000	0.000	0.000
123	A	235	PRO	0	-0.007	-0.012	24.433	-0.034	-0.034	0.000	0.000	0.000	0.000
124	A	236	ALA	0	0.034	0.019	19.523	-0.014	-0.014	0.000	0.000	0.000	0.000
125	A	237	TRP	0	-0.065	-0.011	19.412	-0.054	-0.054	0.000	0.000	0.000	0.000
126	A	238	ILE	0	0.036	0.022	18.738	0.057	0.057	0.000	0.000	0.000	0.000
127	A	239	PRO	0	-0.046	-0.009	19.781	-0.105	-0.105	0.000	0.000	0.000	0.000
128	A	240	LEU	0	0.025	-0.019	15.992	-0.025	-0.025	0.000	0.000	0.000	0.000
129	A	241	ILE	0	0.015	0.021	19.160	0.000	0.000	0.000	0.000	0.000	0.000
130	A	242	THR	0	-0.037	-0.027	22.465	0.033	0.033	0.000	0.000	0.000	0.000
131	A	243	ASP	-1	-0.799	-0.909	26.152	-0.466	-0.466	0.000	0.000	0.000	0.000
132	A	244	ASN	0	-0.035	-0.011	28.938	0.023	0.023	0.000	0.000	0.000	0.000
133	A	245	ALA	0	0.013	0.006	31.260	0.031	0.031	0.000	0.000	0.000	0.000
134	A	246	GLY	0	-0.036	-0.026	31.505	0.016	0.016	0.000	0.000	0.000	0.000
135	A	247	ASN	0	-0.045	-0.025	27.455	0.002	0.002	0.000	0.000	0.000	0.000
136	A	248	HIS	0	0.028	-0.006	23.530	0.028	0.028	0.000	0.000	0.000	0.000
137	A	249	ILE	0	0.032	0.023	18.486	0.008	0.008	0.000	0.000	0.000	0.000
138	A	250	GLY	0	0.016	0.001	18.671	0.017	0.017	0.000	0.000	0.000	0.000
139	A	251	VAL	0	-0.013	0.015	13.289	-0.070	-0.070	0.000	0.000	0.000	0.000
140	A	252	ASP	-1	-0.792	-0.902	15.270	-0.558	-0.558	0.000	0.000	0.000	0.000
141	A	253	LEU	0	-0.017	-0.020	14.454	-0.111	-0.111	0.000	0.000	0.000	0.000
142	A	254	ALA	0	-0.040	-0.027	16.329	0.112	0.112	0.000	0.000	0.000	0.000
143	A	255	PRO	0	0.006	0.035	14.108	0.042	0.042	0.000	0.000	0.000	0.000
144	A	256	GLY	0	-0.019	-0.010	17.053	0.086	0.086	0.000	0.000	0.000	0.000
145	A	257	PRO	0	-0.018	-0.028	17.186	-0.016	-0.016	0.000	0.000	0.000	0.000
146	A	258	ASN	0	-0.069	-0.024	16.512	0.092	0.092	0.000	0.000	0.000	0.000
147	A	259	GLY	0	0.025	0.016	14.832	-0.055	-0.055	0.000	0.000	0.000	0.000
148	A	260	LYS	1	0.905	0.966	5.329	2.666	2.666	0.000	0.000	0.000	0.000
149	A	261	TYR	0	-0.006	-0.014	10.420	-0.035	-0.035	0.000	0.000	0.000	0.000
150	A	262	ALA	0	-0.011	-0.019	9.812	-0.344	-0.344	0.000	0.000	0.000	0.000
151	A	263	GLN	0	-0.021	0.006	11.229	-0.349	-0.349	0.000	0.000	0.000	0.000
152	A	264	ILE	0	-0.023	-0.017	12.115	0.138	0.138	0.000	0.000	0.000	0.000
153	A	265	ILE	0	-0.029	-0.023	14.776	0.086	0.086	0.000	0.000	0.000	0.000
154	A	266	THR	0	0.031	0.024	18.233	-0.014	-0.014	0.000	0.000	0.000	0.000
155	A	267	PHE	0	-0.019	-0.035	20.949	0.052	0.052	0.000	0.000	0.000	0.000
156	A	268	GLY	0	0.065	0.021	24.530	-0.022	-0.022	0.000	0.000	0.000	0.000
157	A	269	ARG	1	0.898	0.955	28.110	0.320	0.320	0.000	0.000	0.000	0.000
158	A	270	ASP	-1	-0.870	-0.919	30.766	-0.315	-0.315	0.000	0.000	0.000	0.000
159	A	271	PHE	0	-0.058	-0.021	25.123	-0.015	-0.015	0.000	0.000	0.000	0.000
160	A	272	ASP	-1	-0.835	-0.923	27.534	-0.301	-0.301	0.000	0.000	0.000	0.000
161	A	273	THR	0	-0.083	-0.042	25.352	0.017	0.017	0.000	0.000	0.000	0.000
162	A	274	LYS	1	0.839	0.934	22.109	0.384	0.384	0.000	0.000	0.000	0.000
163	A	275	PHE	0	0.004	-0.009	20.747	0.041	0.041	0.000	0.000	0.000	0.000
164	A	276	VAL	0	0.027	0.016	14.243	-0.034	-0.034	0.000	0.000	0.000	0.000
165	A	277	ILE	0	-0.034	-0.019	16.210	0.035	0.035	0.000	0.000	0.000	0.000
166	A	278	ALA	0	-0.013	-0.007	11.794	-0.040	-0.040	0.000	0.000	0.000	0.000
167	A	279	GLU	-1	-0.906	-0.953	7.573	-1.575	-1.575	0.000	0.000	0.000	0.000
168	A	280	ASN	0	0.017	0.013	5.966	0.108	0.108	0.000	0.000	0.000	0.000
169	A	281	TRP	0	0.058	0.002	9.493	0.195	0.195	0.000	0.000	0.000	0.000
170	A	282	GLY	0	0.052	0.029	8.342	0.333	0.333	0.000	0.000	0.000	0.000
171	A	283	GLU	-1	-0.918	-0.977	6.451	-3.619	-3.619	0.000	0.000	0.000	0.000
172	A	284	PHE	0	-0.028	-0.009	10.186	0.463	0.463	0.000	0.000	0.000	0.000
173	A	285	LEU	0	0.046	0.026	12.486	0.244	0.244	0.000	0.000	0.000	0.000
174	A	286	LEU	0	0.017	0.015	10.318	0.229	0.229	0.000	0.000	0.000	0.000
175	A	287	SER	0	-0.117	-0.067	13.500	0.290	0.290	0.000	0.000	0.000	0.000
176	A	288	PHE	0	0.042	0.017	15.663	0.151	0.151	0.000	0.000	0.000	0.000
177	A	289	ALA	0	0.048	0.020	16.126	0.112	0.112	0.000	0.000	0.000	0.000
178	A	290	ASN	0	-0.006	-0.014	14.770	0.156	0.156	0.000	0.000	0.000	0.000
179	A	291	ASP	-1	-0.773	-0.876	18.620	-0.662	-0.662	0.000	0.000	0.000	0.000
180	A	292	LEU	0	-0.002	0.002	21.118	0.080	0.080	0.000	0.000	0.000	0.000
181	A	293	GLU	-1	-0.901	-0.955	19.658	-0.631	-0.631	0.000	0.000	0.000	0.000
182	A	294	ALA	0	-0.088	-0.030	22.538	0.065	0.065	0.000	0.000	0.000	0.000
183	A	295	GLY	0	-0.071	-0.044	24.205	0.054	0.054	0.000	0.000	0.000	0.000
184	A	296	ASN	0	-0.044	-0.011	23.582	0.084	0.084	0.000	0.000	0.000	0.000
185	A	297	TRP	0	-0.005	0.003	26.571	-0.029	-0.029	0.000	0.000	0.000	0.000
186	A	298	TYR	0	-0.065	-0.037	28.802	0.034	0.034	0.000	0.000	0.000	0.000
187	A	299	LEU	0	0.056	0.039	31.781	-0.021	-0.021	0.000	0.000	0.000	0.000
188	A	300	VAL	0	-0.028	0.004	33.988	0.028	0.028	0.000	0.000	0.000	0.000
189	A	310	ASP	-1	-0.969	-0.999	34.908	-0.317	-0.317	0.000	0.000	0.000	0.000
190	A	311	GLY	0	0.009	0.008	34.651	0.016	0.016	0.000	0.000	0.000	0.000
191	A	312	GLU	-1	-0.894	-0.963	32.941	-0.422	-0.422	0.000	0.000	0.000	0.000
192	A	313	LEU	0	0.011	0.023	25.932	0.015	0.015	0.000	0.000	0.000	0.000
193	A	314	VAL	0	-0.008	-0.009	29.811	-0.012	-0.012	0.000	0.000	0.000	0.000
194	A	315	PHE	0	0.027	0.011	24.052	0.005	0.005	0.000	0.000	0.000	0.000
195	A	316	ARG	1	0.944	0.962	28.547	0.382	0.382	0.000	0.000	0.000	0.000
196	A	317	ASP	-1	-0.817	-0.865	26.837	-0.423	-0.423	0.000	0.000	0.000	0.000
197	A	318	LYS	1	0.978	0.989	28.272	0.394	0.394	0.000	0.000	0.000	0.000
198	A	319	LYS	1	0.839	0.899	25.198	0.416	0.416	0.000	0.000	0.000	0.000
199	A	320	SER	0	-0.058	-0.044	30.005	0.028	0.028	0.000	0.000	0.000	0.000
200	A	321	ASN	0	-0.059	-0.029	32.049	0.009	0.009	0.000	0.000	0.000	0.000
201	A	322	GLY	0	0.006	0.023	32.534	0.014	0.014	0.000	0.000	0.000	0.000
202	A	323	PRO	0	-0.017	-0.012	33.516	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	324	ILE	0	0.025	0.002	32.452	-0.017	-0.017	0.000	0.000	0.000	0.000
204	A	325	GLN	0	-0.110	-0.053	28.981	0.013	0.013	0.000	0.000	0.000	0.000
205	A	326	ASP	-1	-0.755	-0.874	28.574	-0.490	-0.490	0.000	0.000	0.000	0.000
206	A	327	TYR	0	0.050	0.015	20.462	-0.020	-0.020	0.000	0.000	0.000	0.000
207	A	328	PHE	0	0.096	0.041	23.750	-0.055	-0.055	0.000	0.000	0.000	0.000
208	A	329	GLU	-1	-0.894	-0.935	24.870	-0.400	-0.400	0.000	0.000	0.000	0.000
209	A	330	VAL	0	-0.074	-0.023	22.916	0.013	0.013	0.000	0.000	0.000	0.000
210	A	331	LEU	0	0.012	0.004	19.154	-0.012	-0.012	0.000	0.000	0.000	0.000
211	A	332	LYS	1	0.834	0.920	21.096	0.406	0.406	0.000	0.000	0.000	0.000
212	A	333	ARG	1	0.951	0.970	23.138	0.397	0.397	0.000	0.000	0.000	0.000
213	A	334	ARG	1	0.818	0.894	19.422	0.749	0.749	0.000	0.000	0.000	0.000
214	A	335	THR	0	0.032	0.030	18.484	-0.031	-0.031	0.000	0.000	0.000	0.000
215	A	336	TRP	0	-0.065	-0.033	19.763	0.036	0.036	0.000	0.000	0.000	0.000
216	A	337	ILE	0	0.004	-0.007	21.313	0.035	0.035	0.000	0.000	0.000	0.000
217	A	338	LYS	1	0.923	0.972	13.350	0.894	0.894	0.000	0.000	0.000	0.000
218	A	339	TYR	0	0.022	0.000	18.815	0.061	0.061	0.000	0.000	0.000	0.000
219	A	340	GLN	0	-0.039	-0.035	19.874	0.039	0.039	0.000	0.000	0.000	0.000
220	A	341	LEU	0	-0.012	-0.015	20.156	0.046	0.046	0.000	0.000	0.000	0.000
221	A	342	GLU	-1	-0.872	-0.933	14.881	-0.536	-0.536	0.000	0.000	0.000	0.000
222	A	343	ARG	1	0.885	0.948	19.086	0.219	0.219	0.000	0.000	0.000	0.000
223	A	344	PRO	0	-0.054	-0.023	21.711	0.032	0.032	0.000	0.000	0.000	0.000
224	A	345	HIS	0	-0.027	0.009	18.517	0.077	0.077	0.000	0.000	0.000	0.000
225	A	346	ARG	1	0.938	0.958	19.284	-0.110	-0.110	0.000	0.000	0.000	0.000
226	A	347	ASP	-1	-0.955	-0.957	18.633	0.253	0.253	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:84:ASN)