FMO DATABASE

FMODB ID: QV7NY

Calculation Name: 1ZXJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZXJ

Chain ID: A

ChEMBL ID:

UniProt ID: P75223

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	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	198
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2255079.703797
FMO2-HF: Nuclear repulsion	2174645.958538
FMO2-HF: Total energy	-80433.745259
FMO2-MP2: Total energy	-80670.43519

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:11:ASP)

Summations of interaction energy for fragment #1(A:11:ASP)

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.
-11.025	-19.164	33.799	-13.488	-12.17	0.156

Interaction energy analysis for fragmet #1(A:11:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.797 / q_NPA : -0.877

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	13	ASP	-1	-0.805	-0.887	3.865	58.031	60.908	-0.002	-1.214	-1.661	0.005
4	A	14	ILE	0	-0.022	-0.010	4.795	-9.364	-9.248	0.000	-0.019	-0.096	0.000
5	A	22	PHE	0	-0.050	-0.050	11.353	-0.224	-0.224	0.000	0.000	0.000	0.000
6	A	23	GLN	0	0.010	0.006	12.970	-1.201	-1.201	0.000	0.000	0.000	0.000
7	A	24	GLY	0	-0.043	-0.016	15.171	-1.014	-1.014	0.000	0.000	0.000	0.000
8	A	25	HIS	0	0.025	0.016	14.483	-0.993	-0.993	0.000	0.000	0.000	0.000
9	A	26	MET	0	-0.030	-0.024	17.837	-1.340	-1.340	0.000	0.000	0.000	0.000
10	A	27	ALA	0	0.075	0.036	18.060	0.900	0.900	0.000	0.000	0.000	0.000
11	A	28	THR	0	-0.061	-0.032	19.609	-1.067	-1.067	0.000	0.000	0.000	0.000
12	A	29	ASN	0	-0.019	-0.006	20.383	0.320	0.320	0.000	0.000	0.000	0.000
13	A	30	LEU	0	-0.034	-0.013	16.766	0.124	0.124	0.000	0.000	0.000	0.000
14	A	31	LYS	1	0.813	0.901	21.002	-15.055	-15.055	0.000	0.000	0.000	0.000
15	A	32	SER	0	-0.034	-0.032	17.240	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	33	THR	0	-0.038	-0.017	19.267	-0.256	-0.256	0.000	0.000	0.000	0.000
17	A	34	ALA	0	0.032	0.007	16.063	0.981	0.981	0.000	0.000	0.000	0.000
18	A	35	LYS	1	0.782	0.880	17.996	-15.446	-15.446	0.000	0.000	0.000	0.000
19	A	36	LEU	0	0.003	0.016	17.609	0.584	0.584	0.000	0.000	0.000	0.000
20	A	37	VAL	0	-0.031	-0.016	18.615	-0.965	-0.965	0.000	0.000	0.000	0.000
21	A	38	LYS	1	0.937	0.967	17.342	-18.188	-18.188	0.000	0.000	0.000	0.000
22	A	39	PRO	0	0.009	0.009	19.521	0.550	0.550	0.000	0.000	0.000	0.000
23	A	40	ILE	0	0.049	0.021	15.871	0.151	0.151	0.000	0.000	0.000	0.000
24	A	41	GLN	0	-0.025	-0.012	17.954	-1.287	-1.287	0.000	0.000	0.000	0.000
25	A	42	TYR	0	-0.025	-0.036	16.944	0.957	0.957	0.000	0.000	0.000	0.000
26	A	43	ASP	-1	-0.882	-0.941	19.249	13.191	13.191	0.000	0.000	0.000	0.000
27	A	44	GLU	-1	-0.952	-0.964	16.596	16.014	16.014	0.000	0.000	0.000	0.000
28	A	45	VAL	0	-0.067	-0.028	16.562	0.321	0.321	0.000	0.000	0.000	0.000
29	A	46	ILE	0	-0.026	-0.008	10.587	0.642	0.642	0.000	0.000	0.000	0.000
30	A	47	GLU	-1	-0.788	-0.889	11.883	18.056	18.056	0.000	0.000	0.000	0.000
31	A	48	VAL	0	-0.025	-0.027	9.216	2.710	2.710	0.000	0.000	0.000	0.000
32	A	49	GLU	-1	-0.840	-0.908	7.320	22.804	22.804	0.000	0.000	0.000	0.000
33	A	50	ARG	1	0.853	0.942	5.282	-30.685	-30.685	0.000	0.000	0.000	0.000
34	A	51	ILE	0	0.025	0.013	9.562	0.322	0.322	0.000	0.000	0.000	0.000
35	A	52	PHE	0	-0.017	-0.008	9.265	-0.895	-0.895	0.000	0.000	0.000	0.000
36	A	53	ALA	0	0.057	0.022	7.334	2.013	2.013	0.000	0.000	0.000	0.000
37	A	54	ASP	-1	-0.829	-0.877	6.280	24.984	24.984	0.000	0.000	0.000	0.000
38	A	55	PRO	0	0.037	-0.015	8.931	-0.026	-0.026	0.000	0.000	0.000	0.000
39	A	56	ALA	0	0.005	0.021	9.820	-0.871	-0.871	0.000	0.000	0.000	0.000
40	A	57	PHE	0	0.078	0.038	7.245	-0.996	-0.996	0.000	0.000	0.000	0.000
41	A	58	ILE	0	-0.018	-0.010	9.344	-0.810	-0.810	0.000	0.000	0.000	0.000
42	A	59	GLU	-1	-0.766	-0.854	12.358	13.702	13.702	0.000	0.000	0.000	0.000
43	A	60	GLN	0	-0.018	0.000	10.312	0.455	0.455	0.000	0.000	0.000	0.000
44	A	61	HIS	0	0.018	0.016	9.786	-2.388	-2.388	0.000	0.000	0.000	0.000
45	A	62	ARG	1	0.840	0.886	14.413	-14.462	-14.462	0.000	0.000	0.000	0.000
46	A	63	GLN	0	-0.022	-0.031	17.190	-1.153	-1.153	0.000	0.000	0.000	0.000
47	A	64	ARG	1	0.828	0.916	14.735	-18.758	-18.758	0.000	0.000	0.000	0.000
48	A	65	ILE	0	-0.063	-0.019	18.387	-0.680	-0.680	0.000	0.000	0.000	0.000
49	A	66	LEU	0	0.007	-0.007	20.668	-0.649	-0.649	0.000	0.000	0.000	0.000
50	A	67	ALA	0	-0.018	-0.005	21.597	-0.588	-0.588	0.000	0.000	0.000	0.000
51	A	68	SER	0	-0.062	-0.029	23.473	-0.056	-0.056	0.000	0.000	0.000	0.000
52	A	69	PHE	0	0.002	-0.020	23.367	-0.390	-0.390	0.000	0.000	0.000	0.000
53	A	70	LYS	1	0.890	0.933	26.281	-9.622	-9.622	0.000	0.000	0.000	0.000
54	A	71	ASP	-1	-0.833	-0.894	27.532	9.609	9.609	0.000	0.000	0.000	0.000
55	A	72	ALA	0	-0.038	-0.016	25.032	-0.229	-0.229	0.000	0.000	0.000	0.000
56	A	73	LYS	1	0.952	0.976	26.023	-9.695	-9.695	0.000	0.000	0.000	0.000
57	A	74	GLU	-1	-0.748	-0.869	23.482	12.114	12.114	0.000	0.000	0.000	0.000
58	A	75	SER	0	-0.017	-0.021	23.811	0.235	0.235	0.000	0.000	0.000	0.000
59	A	76	ALA	0	-0.067	-0.023	24.471	0.114	0.114	0.000	0.000	0.000	0.000
60	A	77	LEU	0	0.019	0.017	20.571	0.572	0.572	0.000	0.000	0.000	0.000
61	A	78	TYR	0	-0.023	-0.043	19.402	0.613	0.613	0.000	0.000	0.000	0.000
62	A	79	HIS	0	0.013	0.033	19.309	0.398	0.398	0.000	0.000	0.000	0.000
63	A	80	GLU	-1	-0.771	-0.884	17.473	17.089	17.089	0.000	0.000	0.000	0.000
64	A	81	LEU	0	-0.015	-0.013	14.663	0.926	0.926	0.000	0.000	0.000	0.000
65	A	82	THR	0	-0.008	-0.011	14.333	1.069	1.069	0.000	0.000	0.000	0.000
66	A	83	HIS	0	-0.051	-0.042	15.009	0.536	0.536	0.000	0.000	0.000	0.000
67	A	84	ILE	0	-0.042	-0.013	11.371	1.034	1.034	0.000	0.000	0.000	0.000
68	A	85	VAL	0	0.022	0.014	10.252	1.893	1.893	0.000	0.000	0.000	0.000
69	A	86	ILE	0	-0.013	-0.001	10.275	1.495	1.495	0.000	0.000	0.000	0.000
70	A	87	LYS	1	0.821	0.884	11.790	-18.847	-18.847	0.000	0.000	0.000	0.000
71	A	88	ASP	-1	-0.865	-0.941	6.295	37.690	37.690	0.000	0.000	0.000	0.000
72	A	89	ASN	0	-0.010	-0.010	6.827	5.174	5.174	0.000	0.000	0.000	0.000
73	A	90	LEU	0	-0.003	0.009	7.895	1.851	1.851	0.000	0.000	0.000	0.000
74	A	91	PHE	0	0.013	-0.007	7.763	-0.196	-0.196	0.000	0.000	0.000	0.000
75	A	92	SER	0	-0.028	-0.020	2.964	5.733	6.925	0.070	-0.615	-0.647	0.000
76	A	93	CYS	0	-0.013	0.003	5.120	5.624	5.784	-0.001	-0.006	-0.152	0.000
77	A	94	ALA	0	0.038	0.016	7.098	-1.045	-1.045	0.000	0.000	0.000	0.000
78	A	95	MET	0	-0.047	-0.013	6.214	-3.936	-3.936	0.000	0.000	0.000	0.000
79	A	96	ASN	0	-0.061	-0.056	1.821	-13.709	-17.314	8.824	-2.634	-2.585	0.037
80	A	97	ALA	0	0.001	0.017	6.067	-3.744	-3.744	0.000	0.000	0.000	0.000
81	A	98	ILE	0	-0.011	-0.014	9.818	-2.592	-2.592	0.000	0.000	0.000	0.000
82	A	99	VAL	0	0.006	-0.006	7.470	-2.933	-2.933	0.000	0.000	0.000	0.000
83	A	100	GLY	0	0.017	0.017	10.219	-1.691	-1.691	0.000	0.000	0.000	0.000
84	A	101	TYR	0	-0.079	-0.036	12.411	-2.825	-2.825	0.000	0.000	0.000	0.000
85	A	102	PHE	0	-0.029	-0.020	13.680	-1.792	-1.792	0.000	0.000	0.000	0.000
86	A	103	GLU	-1	-0.813	-0.876	14.744	15.906	15.906	0.000	0.000	0.000	0.000
87	A	104	PHE	0	-0.004	-0.021	11.883	0.275	0.275	0.000	0.000	0.000	0.000
88	A	105	ASN	0	-0.062	-0.025	16.109	-0.186	-0.186	0.000	0.000	0.000	0.000
89	A	106	ILE	0	0.036	0.011	13.585	-0.259	-0.259	0.000	0.000	0.000	0.000
90	A	107	ASP	-1	-0.744	-0.878	17.241	13.975	13.975	0.000	0.000	0.000	0.000
91	A	108	GLU	-1	-0.802	-0.886	18.819	14.863	14.863	0.000	0.000	0.000	0.000
92	A	109	ALA	0	0.012	0.005	20.123	0.272	0.272	0.000	0.000	0.000	0.000
93	A	110	GLU	-1	-0.763	-0.867	17.928	16.812	16.812	0.000	0.000	0.000	0.000
94	A	111	LEU	0	0.016	0.018	13.200	0.622	0.622	0.000	0.000	0.000	0.000
95	A	112	LYS	1	0.814	0.884	16.004	-13.800	-13.800	0.000	0.000	0.000	0.000
96	A	113	ASN	0	-0.022	-0.023	18.587	-0.146	-0.146	0.000	0.000	0.000	0.000
97	A	114	VAL	0	-0.022	0.002	12.758	-0.245	-0.245	0.000	0.000	0.000	0.000
98	A	115	MET	0	0.002	0.011	13.766	0.663	0.663	0.000	0.000	0.000	0.000
99	A	116	GLU	-1	-0.865	-0.913	15.380	14.392	14.392	0.000	0.000	0.000	0.000
100	A	117	GLY	0	-0.046	-0.018	17.209	-0.472	-0.472	0.000	0.000	0.000	0.000
101	A	118	LEU	0	0.013	0.011	11.101	-0.018	-0.018	0.000	0.000	0.000	0.000
102	A	119	LYS	1	0.835	0.917	14.792	-19.068	-19.068	0.000	0.000	0.000	0.000
103	A	120	ARG	1	0.831	0.889	17.373	-15.301	-15.301	0.000	0.000	0.000	0.000
104	A	121	ASP	-1	-0.828	-0.912	13.925	20.796	20.796	0.000	0.000	0.000	0.000
105	A	122	VAL	0	-0.052	-0.022	17.162	-0.228	-0.228	0.000	0.000	0.000	0.000
106	A	123	ILE	0	-0.063	-0.040	12.960	0.033	0.033	0.000	0.000	0.000	0.000
107	A	124	GLN	0	-0.027	0.004	11.362	1.193	1.193	0.000	0.000	0.000	0.000
108	A	125	GLY	0	0.020	0.003	8.543	-0.640	-0.640	0.000	0.000	0.000	0.000
109	A	126	ALA	0	0.021	0.055	9.527	0.240	0.240	0.000	0.000	0.000	0.000
110	A	127	GLU	-1	-0.978	-0.987	11.437	18.941	18.941	0.000	0.000	0.000	0.000
111	A	128	ASP	-1	-0.857	-0.953	14.182	18.218	18.218	0.000	0.000	0.000	0.000
112	A	129	ASN	0	0.005	-0.007	12.934	2.218	2.218	0.000	0.000	0.000	0.000
113	A	130	THR	0	0.010	-0.011	9.071	1.066	1.066	0.000	0.000	0.000	0.000
114	A	131	VAL	0	0.037	0.024	9.050	3.495	3.495	0.000	0.000	0.000	0.000
115	A	132	GLN	0	-0.015	-0.026	11.081	-0.451	-0.451	0.000	0.000	0.000	0.000
116	A	133	ALA	0	-0.007	0.001	7.372	0.695	0.695	0.000	0.000	0.000	0.000
117	A	134	ILE	0	0.014	0.004	5.336	4.245	4.245	0.000	0.000	0.000	0.000
118	A	135	ALA	0	0.010	0.000	7.323	-0.270	-0.270	0.000	0.000	0.000	0.000
119	A	136	GLU	-1	-0.864	-0.946	9.780	25.946	25.946	0.000	0.000	0.000	0.000
120	A	137	LYS	1	0.773	0.880	1.803	-142.483	-151.362	24.908	-9.000	-7.029	0.114
121	A	138	ILE	0	0.003	0.006	7.460	-2.554	-2.554	0.000	0.000	0.000	0.000
122	A	139	ILE	0	-0.013	-0.004	9.834	-2.121	-2.121	0.000	0.000	0.000	0.000
123	A	140	LYS	1	0.880	0.934	9.247	-32.124	-32.124	0.000	0.000	0.000	0.000
124	A	141	LYS	1	0.824	0.910	8.570	-34.641	-34.641	0.000	0.000	0.000	0.000
125	A	142	ALA	0	0.011	0.020	10.950	-2.200	-2.200	0.000	0.000	0.000	0.000
126	A	143	LEU	0	-0.062	-0.034	14.360	-1.707	-1.707	0.000	0.000	0.000	0.000
127	A	144	VAL	0	0.011	0.012	11.811	-1.574	-1.574	0.000	0.000	0.000	0.000
128	A	145	PHE	0	0.027	-0.004	11.913	-1.283	-1.283	0.000	0.000	0.000	0.000
129	A	146	ASN	0	-0.013	0.000	15.938	-1.795	-1.795	0.000	0.000	0.000	0.000
130	A	147	HIS	0	-0.055	-0.018	17.795	-1.561	-1.561	0.000	0.000	0.000	0.000
131	A	148	LEU	0	0.039	-0.001	14.876	-1.006	-1.006	0.000	0.000	0.000	0.000
132	A	149	GLN	0	0.020	0.008	19.009	-1.254	-1.254	0.000	0.000	0.000	0.000
133	A	150	LYS	1	0.862	0.944	21.495	-15.013	-15.013	0.000	0.000	0.000	0.000
134	A	151	GLU	-1	-0.811	-0.878	20.392	15.265	15.265	0.000	0.000	0.000	0.000
135	A	152	TRP	0	-0.015	-0.030	15.679	-0.732	-0.732	0.000	0.000	0.000	0.000
136	A	153	LYS	1	0.794	0.903	23.342	-12.693	-12.693	0.000	0.000	0.000	0.000
137	A	154	VAL	0	-0.018	-0.003	21.122	-0.202	-0.202	0.000	0.000	0.000	0.000
138	A	155	GLU	-1	-0.827	-0.906	23.987	12.520	12.520	0.000	0.000	0.000	0.000
139	A	156	ILE	0	-0.063	-0.028	22.302	-0.107	-0.107	0.000	0.000	0.000	0.000
140	A	157	THR	0	0.044	0.014	26.228	-0.115	-0.115	0.000	0.000	0.000	0.000
141	A	158	ASP	-1	-0.790	-0.895	29.562	10.350	10.350	0.000	0.000	0.000	0.000
142	A	159	GLU	-1	-0.854	-0.925	31.630	9.319	9.319	0.000	0.000	0.000	0.000
143	A	160	VAL	0	-0.003	0.008	26.661	-0.065	-0.065	0.000	0.000	0.000	0.000
144	A	161	VAL	0	0.025	0.023	26.819	0.138	0.138	0.000	0.000	0.000	0.000
145	A	162	LYS	1	0.868	0.919	28.911	-9.250	-9.250	0.000	0.000	0.000	0.000
146	A	163	ASN	0	0.002	0.015	30.840	-0.322	-0.322	0.000	0.000	0.000	0.000
147	A	164	VAL	0	0.020	0.012	25.313	-0.064	-0.064	0.000	0.000	0.000	0.000
148	A	165	ILE	0	-0.003	-0.004	28.674	0.026	0.026	0.000	0.000	0.000	0.000
149	A	166	SER	0	-0.031	-0.027	30.175	-0.259	-0.259	0.000	0.000	0.000	0.000
150	A	167	LEU	0	0.016	0.005	29.881	-0.107	-0.107	0.000	0.000	0.000	0.000
151	A	168	TYR	0	-0.054	-0.020	27.592	0.080	0.080	0.000	0.000	0.000	0.000
152	A	169	TYR	0	-0.039	-0.014	29.691	-0.151	-0.151	0.000	0.000	0.000	0.000
153	A	170	GLU	-1	-0.943	-0.965	33.211	8.885	8.885	0.000	0.000	0.000	0.000
154	A	171	LYS	1	0.825	0.941	25.275	-11.832	-11.832	0.000	0.000	0.000	0.000
155	A	172	THR	0	-0.035	-0.037	29.489	0.181	0.181	0.000	0.000	0.000	0.000
156	A	173	ASN	0	-0.035	-0.027	31.930	-0.490	-0.490	0.000	0.000	0.000	0.000
157	A	174	GLN	0	0.023	0.028	28.836	-0.141	-0.141	0.000	0.000	0.000	0.000
158	A	175	SER	0	0.042	0.007	33.818	0.026	0.026	0.000	0.000	0.000	0.000
159	A	176	VAL	0	0.022	0.010	30.586	0.043	0.043	0.000	0.000	0.000	0.000
160	A	177	ARG	1	0.804	0.873	32.557	-8.114	-8.114	0.000	0.000	0.000	0.000
161	A	178	GLU	-1	-0.839	-0.918	31.926	9.926	9.926	0.000	0.000	0.000	0.000
162	A	179	TYR	0	0.012	-0.003	26.371	0.266	0.266	0.000	0.000	0.000	0.000
163	A	180	LEU	0	-0.061	-0.029	31.222	0.135	0.135	0.000	0.000	0.000	0.000
164	A	181	ASP	-1	-0.826	-0.884	33.896	8.395	8.395	0.000	0.000	0.000	0.000
165	A	182	ASP	-1	-0.770	-0.863	32.557	9.549	9.549	0.000	0.000	0.000	0.000
166	A	183	LYS	1	0.836	0.912	31.002	-9.991	-9.991	0.000	0.000	0.000	0.000
167	A	184	GLN	0	0.012	-0.007	28.743	0.310	0.310	0.000	0.000	0.000	0.000
168	A	185	LYS	1	0.777	0.886	27.316	-9.692	-9.692	0.000	0.000	0.000	0.000
169	A	186	PHE	0	-0.030	-0.004	27.097	0.409	0.409	0.000	0.000	0.000	0.000
170	A	187	GLU	-1	-0.709	-0.850	26.561	11.347	11.347	0.000	0.000	0.000	0.000
171	A	188	GLY	0	0.027	0.034	23.365	0.610	0.610	0.000	0.000	0.000	0.000
172	A	189	VAL	0	-0.005	-0.007	22.518	0.699	0.699	0.000	0.000	0.000	0.000
173	A	190	ARG	1	0.728	0.827	23.387	-11.046	-11.046	0.000	0.000	0.000	0.000
174	A	191	THR	0	-0.017	-0.019	18.911	0.474	0.474	0.000	0.000	0.000	0.000
175	A	192	ALA	0	0.004	0.008	18.602	0.877	0.877	0.000	0.000	0.000	0.000
176	A	193	LEU	0	-0.030	-0.019	18.563	0.700	0.700	0.000	0.000	0.000	0.000
177	A	194	LEU	0	-0.003	0.004	19.180	0.269	0.269	0.000	0.000	0.000	0.000
178	A	195	GLU	-1	-0.792	-0.877	11.884	26.165	26.165	0.000	0.000	0.000	0.000
179	A	196	GLU	-1	-0.782	-0.886	15.234	20.809	20.809	0.000	0.000	0.000	0.000
180	A	197	ARG	1	0.822	0.897	16.744	-13.862	-13.862	0.000	0.000	0.000	0.000
181	A	198	MET	0	-0.001	0.007	15.788	-0.270	-0.270	0.000	0.000	0.000	0.000
182	A	199	VAL	0	0.022	0.028	11.630	0.732	0.732	0.000	0.000	0.000	0.000
183	A	200	LEU	0	-0.010	-0.010	14.059	0.175	0.175	0.000	0.000	0.000	0.000
184	A	201	GLU	-1	-0.858	-0.920	16.940	14.321	14.321	0.000	0.000	0.000	0.000
185	A	202	THR	0	-0.028	-0.035	11.743	-0.139	-0.139	0.000	0.000	0.000	0.000
186	A	203	ILE	0	-0.041	-0.011	12.755	-0.075	-0.075	0.000	0.000	0.000	0.000
187	A	204	ASN	0	-0.028	-0.010	14.945	-0.688	-0.688	0.000	0.000	0.000	0.000
188	A	205	HIS	1	0.809	0.914	17.259	-16.713	-16.713	0.000	0.000	0.000	0.000
189	A	206	PHE	0	0.030	0.019	14.468	-0.068	-0.068	0.000	0.000	0.000	0.000
190	A	207	LYS	1	0.803	0.906	17.059	-15.010	-15.010	0.000	0.000	0.000	0.000
191	A	208	PHE	0	0.003	-0.006	11.445	0.903	0.903	0.000	0.000	0.000	0.000
192	A	209	HIS	0	-0.089	-0.053	14.735	-2.186	-2.186	0.000	0.000	0.000	0.000
193	A	210	PHE	0	0.019	-0.003	12.977	1.300	1.300	0.000	0.000	0.000	0.000
194	A	211	ASN	0	-0.015	-0.002	12.430	-2.659	-2.659	0.000	0.000	0.000	0.000
195	A	212	LEU	0	-0.030	-0.026	13.867	0.299	0.299	0.000	0.000	0.000	0.000
196	A	213	THR	0	-0.118	-0.073	16.060	-1.071	-1.071	0.000	0.000	0.000	0.000
197	A	214	GLY	0	0.005	0.008	17.810	-0.423	-0.423	0.000	0.000	0.000	0.000
198	A	215	GLN	0	0.010	0.028	14.134	0.631	0.631	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:ASP)