FMO DATABASE

FMODB ID: R8NY8

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2249086.436277
FMO2-HF: Nuclear repulsion	2168654.79594
FMO2-HF: Total energy	-80431.640337
FMO2-MP2: Total energy	-80668.468935

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.
0.31199999999997	-3.327	27.482	-12.376	-11.468	0.143

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 : -0.838 / q_NPA : -0.906

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	-0.832	-0.913	3.531	64.752	68.288	0.047	-1.463	-2.120	0.007
4	A	14	ILE	0	-0.045	-0.025	4.379	-10.612	-10.380	0.003	-0.076	-0.158	0.000
5	A	22	PHE	0	-0.052	-0.039	11.135	-0.222	-0.222	0.000	0.000	0.000	0.000
6	A	23	GLN	0	0.013	0.002	12.633	-1.158	-1.158	0.000	0.000	0.000	0.000
7	A	24	GLY	0	-0.015	0.006	15.180	-0.932	-0.932	0.000	0.000	0.000	0.000
8	A	25	HIS	0	0.021	0.018	13.546	-1.501	-1.501	0.000	0.000	0.000	0.000
9	A	26	MET	0	-0.036	-0.025	17.703	-1.206	-1.206	0.000	0.000	0.000	0.000
10	A	27	ALA	0	0.065	-0.015	17.717	0.856	0.856	0.000	0.000	0.000	0.000
11	A	28	THR	0	0.647	0.728	18.414	-0.388	-0.388	0.000	0.000	0.000	0.000
12	A	29	ASN	0	-0.636	-0.676	20.683	-0.816	-0.816	0.000	0.000	0.000	0.000
13	A	30	LEU	0	-0.061	-0.028	16.654	0.080	0.080	0.000	0.000	0.000	0.000
14	A	31	LYS	1	0.796	0.886	20.881	-15.128	-15.128	0.000	0.000	0.000	0.000
15	A	32	SER	0	-0.027	-0.027	17.086	0.008	0.008	0.000	0.000	0.000	0.000
16	A	33	THR	0	-0.042	-0.024	19.117	-0.266	-0.266	0.000	0.000	0.000	0.000
17	A	34	ALA	0	0.040	0.017	15.770	0.894	0.894	0.000	0.000	0.000	0.000
18	A	35	LYS	1	0.775	0.878	17.635	-15.434	-15.434	0.000	0.000	0.000	0.000
19	A	36	LEU	0	0.015	0.018	17.508	0.708	0.708	0.000	0.000	0.000	0.000
20	A	37	VAL	0	-0.030	-0.004	18.288	-0.974	-0.974	0.000	0.000	0.000	0.000
21	A	38	LYS	1	0.941	0.972	18.329	-17.419	-17.419	0.000	0.000	0.000	0.000
22	A	39	PRO	0	0.021	0.009	19.641	0.517	0.517	0.000	0.000	0.000	0.000
23	A	40	ILE	0	0.046	0.015	15.827	0.210	0.210	0.000	0.000	0.000	0.000
24	A	41	GLN	0	-0.036	-0.021	17.802	-1.363	-1.363	0.000	0.000	0.000	0.000
25	A	42	TYR	0	-0.036	-0.039	17.260	0.806	0.806	0.000	0.000	0.000	0.000
26	A	43	ASP	-1	-0.872	-0.926	19.302	13.083	13.083	0.000	0.000	0.000	0.000
27	A	44	GLU	-1	-1.013	-0.990	17.338	15.812	15.812	0.000	0.000	0.000	0.000
28	A	45	VAL	0	-0.056	-0.034	16.886	0.546	0.546	0.000	0.000	0.000	0.000
29	A	46	ILE	0	-0.014	0.002	11.085	0.612	0.612	0.000	0.000	0.000	0.000
30	A	47	GLU	-1	-0.813	-0.893	12.151	17.436	17.436	0.000	0.000	0.000	0.000
31	A	48	VAL	0	-0.046	-0.041	9.735	2.415	2.415	0.000	0.000	0.000	0.000
32	A	49	GLU	-1	-0.823	-0.906	7.491	22.503	22.503	0.000	0.000	0.000	0.000
33	A	50	ARG	1	0.872	0.944	6.103	-29.237	-29.237	0.000	0.000	0.000	0.000
34	A	51	ILE	0	0.031	0.017	9.707	0.516	0.516	0.000	0.000	0.000	0.000
35	A	52	PHE	0	-0.040	-0.016	9.836	-0.702	-0.702	0.000	0.000	0.000	0.000
36	A	53	ALA	0	0.072	0.028	7.964	1.790	1.790	0.000	0.000	0.000	0.000
37	A	54	ASP	-1	-0.867	-0.899	6.275	25.101	25.101	0.000	0.000	0.000	0.000
38	A	55	PRO	0	0.047	-0.008	9.156	0.117	0.117	0.000	0.000	0.000	0.000
39	A	56	ALA	0	0.010	0.014	9.570	-0.628	-0.628	0.000	0.000	0.000	0.000
40	A	57	PHE	0	0.072	0.045	7.585	-0.825	-0.825	0.000	0.000	0.000	0.000
41	A	58	ILE	0	-0.013	-0.012	9.697	-0.643	-0.643	0.000	0.000	0.000	0.000
42	A	59	GLU	-1	-0.766	-0.863	12.770	13.658	13.658	0.000	0.000	0.000	0.000
43	A	60	GLN	0	-0.022	0.004	10.698	0.225	0.225	0.000	0.000	0.000	0.000
44	A	61	HIS	0	0.032	0.023	10.517	-2.268	-2.268	0.000	0.000	0.000	0.000
45	A	62	ARG	1	0.848	0.890	14.879	-14.438	-14.438	0.000	0.000	0.000	0.000
46	A	63	GLN	0	-0.033	-0.031	17.521	-1.202	-1.202	0.000	0.000	0.000	0.000
47	A	64	ARG	1	0.892	0.958	15.532	-18.506	-18.506	0.000	0.000	0.000	0.000
48	A	65	ILE	0	-0.060	-0.029	18.531	-0.584	-0.584	0.000	0.000	0.000	0.000
49	A	66	LEU	0	-0.005	-0.009	21.032	-0.657	-0.657	0.000	0.000	0.000	0.000
50	A	67	ALA	0	-0.011	0.007	22.240	-0.589	-0.589	0.000	0.000	0.000	0.000
51	A	68	SER	0	-0.034	-0.014	23.498	-0.093	-0.093	0.000	0.000	0.000	0.000
52	A	69	PHE	0	-0.011	-0.027	23.807	-0.396	-0.396	0.000	0.000	0.000	0.000
53	A	70	LYS	1	0.924	0.960	26.902	-9.693	-9.693	0.000	0.000	0.000	0.000
54	A	71	ASP	-1	-0.885	-0.930	28.084	9.431	9.431	0.000	0.000	0.000	0.000
55	A	72	ALA	0	-0.046	-0.005	25.319	-0.189	-0.189	0.000	0.000	0.000	0.000
56	A	73	LYS	1	0.962	0.978	27.026	-9.718	-9.718	0.000	0.000	0.000	0.000
57	A	74	GLU	-1	-0.762	-0.879	24.119	11.918	11.918	0.000	0.000	0.000	0.000
58	A	75	SER	0	-0.022	-0.033	24.502	0.250	0.250	0.000	0.000	0.000	0.000
59	A	76	ALA	0	-0.068	-0.023	25.023	0.191	0.191	0.000	0.000	0.000	0.000
60	A	77	LEU	0	0.066	0.039	20.872	0.530	0.530	0.000	0.000	0.000	0.000
61	A	78	TYR	0	-0.025	-0.024	19.957	0.568	0.568	0.000	0.000	0.000	0.000
62	A	79	HIS	0	0.024	0.042	19.719	0.454	0.454	0.000	0.000	0.000	0.000
63	A	80	GLU	-1	-0.860	-0.934	18.386	16.422	16.422	0.000	0.000	0.000	0.000
64	A	81	LEU	0	-0.015	-0.033	15.377	0.876	0.876	0.000	0.000	0.000	0.000
65	A	82	THR	0	-0.025	-0.030	15.071	0.977	0.977	0.000	0.000	0.000	0.000
66	A	83	HIS	0	-0.074	-0.054	15.464	0.576	0.576	0.000	0.000	0.000	0.000
67	A	84	ILE	0	-0.053	-0.019	11.710	1.104	1.104	0.000	0.000	0.000	0.000
68	A	85	VAL	0	0.021	0.014	10.603	1.884	1.884	0.000	0.000	0.000	0.000
69	A	86	ILE	0	0.001	0.006	10.592	1.581	1.581	0.000	0.000	0.000	0.000
70	A	87	LYS	1	0.848	0.913	11.792	-19.133	-19.133	0.000	0.000	0.000	0.000
71	A	88	ASP	-1	-0.844	-0.927	6.749	36.728	36.728	0.000	0.000	0.000	0.000
72	A	89	ASN	0	0.010	-0.001	7.134	5.266	5.266	0.000	0.000	0.000	0.000
73	A	90	LEU	0	-0.038	-0.024	8.216	1.580	1.580	0.000	0.000	0.000	0.000
74	A	91	PHE	0	-0.016	-0.025	7.923	-0.571	-0.571	0.000	0.000	0.000	0.000
75	A	92	SER	0	0.004	0.009	3.177	4.927	5.399	0.017	-0.189	-0.300	0.000
76	A	93	CYS	0	-0.014	0.002	5.563	4.863	4.977	-0.001	-0.004	-0.109	0.000
77	A	94	ALA	0	0.021	0.013	7.585	-1.404	-1.404	0.000	0.000	0.000	0.000
78	A	95	MET	0	-0.025	0.008	6.198	-3.858	-3.858	0.000	0.000	0.000	0.000
79	A	96	ASN	0	-0.063	-0.054	2.448	-9.244	-7.286	0.655	-1.084	-1.530	0.018
80	A	97	ALA	0	0.009	0.029	6.546	-2.744	-2.744	0.000	0.000	0.000	0.000
81	A	98	ILE	0	0.007	-0.008	10.318	-2.159	-2.159	0.000	0.000	0.000	0.000
82	A	99	VAL	0	-0.027	-0.017	7.414	-2.586	-2.586	0.000	0.000	0.000	0.000
83	A	100	GLY	0	0.016	0.011	10.201	-0.977	-0.977	0.000	0.000	0.000	0.000
84	A	101	TYR	0	-0.088	-0.034	12.275	-2.616	-2.616	0.000	0.000	0.000	0.000
85	A	102	PHE	0	-0.004	-0.021	13.565	-1.567	-1.567	0.000	0.000	0.000	0.000
86	A	103	GLU	-1	-0.854	-0.892	14.829	15.826	15.826	0.000	0.000	0.000	0.000
87	A	104	PHE	0	0.003	-0.013	11.756	0.055	0.055	0.000	0.000	0.000	0.000
88	A	105	ASN	0	-0.038	-0.014	15.769	-0.310	-0.310	0.000	0.000	0.000	0.000
89	A	106	ILE	0	0.008	-0.009	13.201	-0.118	-0.118	0.000	0.000	0.000	0.000
90	A	107	ASP	-1	-0.765	-0.880	16.738	14.374	14.374	0.000	0.000	0.000	0.000
91	A	108	GLU	-1	-0.796	-0.888	18.686	14.846	14.846	0.000	0.000	0.000	0.000
92	A	109	ALA	0	0.024	0.010	19.526	0.457	0.457	0.000	0.000	0.000	0.000
93	A	110	GLU	-1	-0.814	-0.888	17.400	17.214	17.214	0.000	0.000	0.000	0.000
94	A	111	LEU	0	0.025	0.017	12.601	0.649	0.649	0.000	0.000	0.000	0.000
95	A	112	LYS	1	0.815	0.877	15.702	-13.988	-13.988	0.000	0.000	0.000	0.000
96	A	113	ASN	0	-0.033	-0.016	18.294	-0.282	-0.282	0.000	0.000	0.000	0.000
97	A	114	VAL	0	-0.018	0.001	12.476	-0.197	-0.197	0.000	0.000	0.000	0.000
98	A	115	MET	0	0.004	0.011	13.417	0.764	0.764	0.000	0.000	0.000	0.000
99	A	116	GLU	-1	-0.881	-0.935	15.123	14.705	14.705	0.000	0.000	0.000	0.000
100	A	117	GLY	0	-0.116	-0.049	17.151	-0.490	-0.490	0.000	0.000	0.000	0.000
101	A	118	LEU	0	0.030	0.020	10.942	0.146	0.146	0.000	0.000	0.000	0.000
102	A	119	LYS	1	0.858	0.946	14.529	-18.759	-18.759	0.000	0.000	0.000	0.000
103	A	120	ARG	1	0.863	0.910	17.060	-16.029	-16.029	0.000	0.000	0.000	0.000
104	A	121	ASP	-1	-0.919	-0.939	14.286	20.560	20.560	0.000	0.000	0.000	0.000
105	A	122	VAL	0	-0.011	-0.022	15.993	0.533	0.533	0.000	0.000	0.000	0.000
106	A	123	ILE	0	-0.051	-0.030	12.811	0.051	0.051	0.000	0.000	0.000	0.000
107	A	124	GLN	0	0.031	0.032	11.308	1.271	1.271	0.000	0.000	0.000	0.000
108	A	125	GLY	0	0.042	0.019	8.199	-0.675	-0.675	0.000	0.000	0.000	0.000
109	A	126	ALA	0	0.011	0.052	9.252	0.049	0.049	0.000	0.000	0.000	0.000
110	A	127	GLU	-1	-0.976	-0.991	11.268	18.927	18.927	0.000	0.000	0.000	0.000
111	A	128	ASP	-1	-0.845	-0.950	13.820	18.163	18.163	0.000	0.000	0.000	0.000
112	A	129	ASN	0	-0.010	-0.009	12.126	2.457	2.457	0.000	0.000	0.000	0.000
113	A	130	THR	0	0.008	-0.020	8.641	1.352	1.352	0.000	0.000	0.000	0.000
114	A	131	VAL	0	0.045	0.024	8.814	3.780	3.780	0.000	0.000	0.000	0.000
115	A	132	GLN	0	-0.016	-0.026	10.625	-0.368	-0.368	0.000	0.000	0.000	0.000
116	A	133	ALA	0	-0.011	0.007	7.112	0.725	0.725	0.000	0.000	0.000	0.000
117	A	134	ILE	0	0.016	-0.005	5.122	3.871	3.871	0.000	0.000	0.000	0.000
118	A	135	ALA	0	0.003	-0.005	7.155	0.274	0.274	0.000	0.000	0.000	0.000
119	A	136	GLU	-1	-0.880	-0.955	9.303	27.811	27.811	0.000	0.000	0.000	0.000
120	A	137	LYS	1	0.781	0.877	1.829	-143.964	-153.915	26.761	-9.560	-7.251	0.118
121	A	138	ILE	0	-0.020	0.002	6.995	-1.816	-1.816	0.000	0.000	0.000	0.000
122	A	139	ILE	0	0.007	0.003	9.278	-2.070	-2.070	0.000	0.000	0.000	0.000
123	A	140	LYS	1	0.887	0.950	8.632	-34.232	-34.232	0.000	0.000	0.000	0.000
124	A	141	LYS	1	0.889	0.960	8.208	-35.345	-35.345	0.000	0.000	0.000	0.000
125	A	142	ALA	0	-0.010	0.008	10.456	-2.512	-2.512	0.000	0.000	0.000	0.000
126	A	143	LEU	0	-0.033	-0.033	13.762	-1.662	-1.662	0.000	0.000	0.000	0.000
127	A	144	VAL	0	0.001	0.002	11.660	-1.555	-1.555	0.000	0.000	0.000	0.000
128	A	145	PHE	0	0.000	-0.013	12.145	-1.225	-1.225	0.000	0.000	0.000	0.000
129	A	146	ASN	0	-0.032	-0.018	15.693	-1.689	-1.689	0.000	0.000	0.000	0.000
130	A	147	HIS	0	-0.027	-0.009	17.436	-1.365	-1.365	0.000	0.000	0.000	0.000
131	A	148	LEU	0	0.037	0.003	15.033	-1.005	-1.005	0.000	0.000	0.000	0.000
132	A	149	GLN	0	0.063	0.042	19.105	-1.300	-1.300	0.000	0.000	0.000	0.000
133	A	150	LYS	1	0.911	0.967	21.159	-14.318	-14.318	0.000	0.000	0.000	0.000
134	A	151	GLU	-1	-0.845	-0.893	21.054	14.889	14.889	0.000	0.000	0.000	0.000
135	A	152	TRP	0	-0.063	-0.066	15.701	-0.638	-0.638	0.000	0.000	0.000	0.000
136	A	153	LYS	1	0.830	0.935	23.243	-12.440	-12.440	0.000	0.000	0.000	0.000
137	A	154	VAL	0	-0.026	-0.014	21.502	-0.114	-0.114	0.000	0.000	0.000	0.000
138	A	155	GLU	-1	-0.854	-0.920	24.224	12.414	12.414	0.000	0.000	0.000	0.000
139	A	156	ILE	0	-0.064	-0.017	22.495	-0.187	-0.187	0.000	0.000	0.000	0.000
140	A	157	THR	0	0.059	0.020	26.255	-0.103	-0.103	0.000	0.000	0.000	0.000
141	A	158	ASP	-1	-0.788	-0.905	29.584	10.308	10.308	0.000	0.000	0.000	0.000
142	A	159	GLU	-1	-0.895	-0.944	31.751	9.323	9.323	0.000	0.000	0.000	0.000
143	A	160	VAL	0	0.012	0.013	26.597	-0.033	-0.033	0.000	0.000	0.000	0.000
144	A	161	VAL	0	0.035	0.020	26.705	0.079	0.079	0.000	0.000	0.000	0.000
145	A	162	LYS	1	0.899	0.946	28.730	-9.199	-9.199	0.000	0.000	0.000	0.000
146	A	163	ASN	0	-0.003	0.004	31.176	-0.282	-0.282	0.000	0.000	0.000	0.000
147	A	164	VAL	0	0.010	0.008	25.297	-0.034	-0.034	0.000	0.000	0.000	0.000
148	A	165	ILE	0	-0.010	-0.009	28.572	0.026	0.026	0.000	0.000	0.000	0.000
149	A	166	SER	0	-0.033	-0.025	29.908	-0.238	-0.238	0.000	0.000	0.000	0.000
150	A	167	LEU	0	0.026	0.008	29.943	-0.107	-0.107	0.000	0.000	0.000	0.000
151	A	168	TYR	0	-0.066	-0.026	27.370	0.093	0.093	0.000	0.000	0.000	0.000
152	A	169	TYR	0	-0.043	-0.021	29.803	-0.105	-0.105	0.000	0.000	0.000	0.000
153	A	170	GLU	-1	-0.962	-0.970	33.182	8.799	8.799	0.000	0.000	0.000	0.000
154	A	171	LYS	1	0.887	0.964	26.249	-11.544	-11.544	0.000	0.000	0.000	0.000
155	A	172	THR	0	-0.046	-0.022	29.374	0.078	0.078	0.000	0.000	0.000	0.000
156	A	173	ASN	0	-0.027	-0.024	31.853	-0.461	-0.461	0.000	0.000	0.000	0.000
157	A	174	GLN	0	-0.006	0.003	29.285	-0.063	-0.063	0.000	0.000	0.000	0.000
158	A	175	SER	0	0.028	0.002	33.668	-0.025	-0.025	0.000	0.000	0.000	0.000
159	A	176	VAL	0	0.080	0.045	30.448	0.233	0.233	0.000	0.000	0.000	0.000
160	A	177	ARG	1	0.813	0.888	32.570	-8.130	-8.130	0.000	0.000	0.000	0.000
161	A	178	GLU	-1	-0.842	-0.925	32.032	9.896	9.896	0.000	0.000	0.000	0.000
162	A	179	TYR	0	0.002	-0.016	26.125	0.234	0.234	0.000	0.000	0.000	0.000
163	A	180	LEU	0	-0.064	-0.024	31.110	0.092	0.092	0.000	0.000	0.000	0.000
164	A	181	ASP	-1	-0.826	-0.895	33.630	8.441	8.441	0.000	0.000	0.000	0.000
165	A	182	ASP	-1	-0.780	-0.884	32.448	9.558	9.558	0.000	0.000	0.000	0.000
166	A	183	LYS	1	0.856	0.916	30.649	-10.079	-10.079	0.000	0.000	0.000	0.000
167	A	184	GLN	0	0.005	0.006	28.735	0.334	0.334	0.000	0.000	0.000	0.000
168	A	185	LYS	1	0.816	0.902	27.333	-9.717	-9.717	0.000	0.000	0.000	0.000
169	A	186	PHE	0	-0.035	0.003	27.039	0.439	0.439	0.000	0.000	0.000	0.000
170	A	187	GLU	-1	-0.775	-0.860	26.299	11.533	11.533	0.000	0.000	0.000	0.000
171	A	188	GLY	0	0.022	0.008	23.742	0.569	0.569	0.000	0.000	0.000	0.000
172	A	189	VAL	0	-0.019	-0.023	22.569	0.715	0.715	0.000	0.000	0.000	0.000
173	A	190	ARG	1	0.738	0.831	23.210	-11.100	-11.100	0.000	0.000	0.000	0.000
174	A	191	THR	0	-0.007	0.000	18.712	0.436	0.436	0.000	0.000	0.000	0.000
175	A	192	ALA	0	0.034	0.023	18.306	0.733	0.733	0.000	0.000	0.000	0.000
176	A	193	LEU	0	-0.034	-0.018	18.549	0.617	0.617	0.000	0.000	0.000	0.000
177	A	194	LEU	0	-0.008	-0.010	19.393	0.222	0.222	0.000	0.000	0.000	0.000
178	A	195	GLU	-1	-0.839	-0.916	12.043	25.837	25.837	0.000	0.000	0.000	0.000
179	A	196	GLU	-1	-0.802	-0.907	15.104	20.933	20.933	0.000	0.000	0.000	0.000
180	A	197	ARG	1	0.825	0.907	16.920	-14.072	-14.072	0.000	0.000	0.000	0.000
181	A	198	MET	0	0.025	0.025	15.686	-0.233	-0.233	0.000	0.000	0.000	0.000
182	A	199	VAL	0	0.030	0.036	11.875	0.529	0.529	0.000	0.000	0.000	0.000
183	A	200	LEU	0	-0.022	-0.016	14.385	-0.010	-0.010	0.000	0.000	0.000	0.000
184	A	201	GLU	-1	-0.862	-0.926	17.202	14.155	14.155	0.000	0.000	0.000	0.000
185	A	202	THR	0	-0.018	-0.026	11.931	-0.060	-0.060	0.000	0.000	0.000	0.000
186	A	203	ILE	0	-0.036	-0.014	12.843	-0.292	-0.292	0.000	0.000	0.000	0.000
187	A	204	ASN	0	-0.051	-0.018	15.293	-0.838	-0.838	0.000	0.000	0.000	0.000
188	A	205	HIS	1	0.804	0.913	17.625	-16.650	-16.650	0.000	0.000	0.000	0.000
189	A	206	PHE	0	0.064	0.032	14.712	0.251	0.251	0.000	0.000	0.000	0.000
190	A	207	LYS	1	0.836	0.927	17.540	-14.541	-14.541	0.000	0.000	0.000	0.000
191	A	208	PHE	0	0.011	-0.004	11.860	0.675	0.675	0.000	0.000	0.000	0.000
192	A	209	HIS	0	-0.069	-0.045	15.303	-2.082	-2.082	0.000	0.000	0.000	0.000
193	A	210	PHE	0	-0.016	-0.016	13.449	1.204	1.204	0.000	0.000	0.000	0.000
194	A	211	ASN	0	-0.009	-0.002	12.781	-2.401	-2.401	0.000	0.000	0.000	0.000
195	A	212	LEU	0	-0.033	-0.018	14.246	0.263	0.263	0.000	0.000	0.000	0.000
196	A	213	THR	0	-0.079	-0.043	16.563	-0.513	-0.513	0.000	0.000	0.000	0.000
197	A	214	GLY	0	0.030	0.004	18.390	-0.293	-0.293	0.000	0.000	0.000	0.000
198	A	215	GLN	0	-0.002	0.024	14.342	1.277	1.277	0.000	0.000	0.000	0.000

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