FMO DATABASE

FMODB ID: ZVRNN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2248461.519715
FMO2-HF: Nuclear repulsion	2168032.042017
FMO2-HF: Total energy	-80429.477698
FMO2-MP2: Total energy	-80666.320952

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.
36.409	38.851	12.849	-6.936	-8.358	0.075

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 : -0.896 / q_NPA : -0.976

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	-0.880	-0.923	3.244	56.290	59.361	0.319	-1.252	-2.138	0.007
4	A	14	ILE	0	-0.088	-0.062	3.867	-14.467	-14.149	0.022	-0.158	-0.183	0.001
5	A	22	PHE	0	-0.051	-0.049	10.646	-0.045	-0.045	0.000	0.000	0.000	0.000
6	A	23	GLN	0	0.024	0.011	12.204	-0.658	-0.658	0.000	0.000	0.000	0.000
7	A	24	GLY	0	-0.025	0.003	14.694	-0.929	-0.929	0.000	0.000	0.000	0.000
8	A	25	HIS	0	0.048	0.034	12.860	-1.872	-1.872	0.000	0.000	0.000	0.000
9	A	26	MET	0	-0.030	-0.022	17.301	-1.271	-1.271	0.000	0.000	0.000	0.000
10	A	27	ALA	0	0.128	0.043	17.325	0.868	0.868	0.000	0.000	0.000	0.000
11	A	28	THR	0	0.701	0.808	18.081	-0.623	-0.623	0.000	0.000	0.000	0.000
12	A	29	ASN	0	-0.774	-0.819	20.473	-0.967	-0.967	0.000	0.000	0.000	0.000
13	A	30	LEU	0	-0.076	-0.041	16.529	0.057	0.057	0.000	0.000	0.000	0.000
14	A	31	LYS	1	0.798	0.890	20.760	-15.402	-15.402	0.000	0.000	0.000	0.000
15	A	32	SER	0	0.011	0.018	16.790	0.009	0.009	0.000	0.000	0.000	0.000
16	A	33	THR	0	-0.043	-0.019	18.671	-0.326	-0.326	0.000	0.000	0.000	0.000
17	A	34	ALA	0	0.041	0.015	15.877	0.902	0.902	0.000	0.000	0.000	0.000
18	A	35	LYS	1	0.907	0.962	17.660	-14.437	-14.437	0.000	0.000	0.000	0.000
19	A	36	LEU	0	0.004	0.015	18.097	0.624	0.624	0.000	0.000	0.000	0.000
20	A	37	VAL	0	-0.011	0.006	18.921	-0.926	-0.926	0.000	0.000	0.000	0.000
21	A	38	LYS	1	0.929	0.965	19.321	-16.454	-16.454	0.000	0.000	0.000	0.000
22	A	39	PRO	0	0.006	0.003	20.481	0.486	0.486	0.000	0.000	0.000	0.000
23	A	40	ILE	0	0.050	0.012	17.072	0.182	0.182	0.000	0.000	0.000	0.000
24	A	41	GLN	0	-0.029	-0.012	18.837	-1.187	-1.187	0.000	0.000	0.000	0.000
25	A	42	TYR	0	-0.031	-0.014	18.568	0.744	0.744	0.000	0.000	0.000	0.000
26	A	43	ASP	-1	-0.927	-0.957	19.933	12.516	12.516	0.000	0.000	0.000	0.000
27	A	44	GLU	-1	-1.044	-1.014	17.911	15.141	15.141	0.000	0.000	0.000	0.000
28	A	45	VAL	0	-0.052	-0.035	16.841	0.473	0.473	0.000	0.000	0.000	0.000
29	A	46	ILE	0	-0.020	0.002	11.085	0.488	0.488	0.000	0.000	0.000	0.000
30	A	47	GLU	-1	-0.851	-0.905	12.447	16.394	16.394	0.000	0.000	0.000	0.000
31	A	48	VAL	0	-0.033	-0.032	9.844	1.987	1.987	0.000	0.000	0.000	0.000
32	A	49	GLU	-1	-0.834	-0.932	7.865	21.124	21.124	0.000	0.000	0.000	0.000
33	A	50	ARG	1	0.877	0.948	5.843	-28.567	-28.567	0.000	0.000	0.000	0.000
34	A	51	ILE	0	0.046	0.022	9.730	0.465	0.465	0.000	0.000	0.000	0.000
35	A	52	PHE	0	-0.073	-0.034	9.529	-0.600	-0.600	0.000	0.000	0.000	0.000
36	A	53	ALA	0	0.096	0.042	7.787	1.629	1.629	0.000	0.000	0.000	0.000
37	A	54	ASP	-1	-0.871	-0.872	6.541	28.276	28.276	0.000	0.000	0.000	0.000
38	A	55	PRO	0	0.043	-0.006	9.461	0.082	0.082	0.000	0.000	0.000	0.000
39	A	56	ALA	0	0.004	0.007	10.216	-0.704	-0.704	0.000	0.000	0.000	0.000
40	A	57	PHE	0	0.080	0.056	8.048	-0.835	-0.835	0.000	0.000	0.000	0.000
41	A	58	ILE	0	0.000	-0.012	10.134	-0.863	-0.863	0.000	0.000	0.000	0.000
42	A	59	GLU	-1	-0.737	-0.837	13.004	14.215	14.215	0.000	0.000	0.000	0.000
43	A	60	GLN	0	-0.033	0.002	10.870	-0.067	-0.067	0.000	0.000	0.000	0.000
44	A	61	HIS	0	-0.004	-0.004	10.588	-2.354	-2.354	0.000	0.000	0.000	0.000
45	A	62	ARG	1	0.819	0.862	15.138	-15.091	-15.091	0.000	0.000	0.000	0.000
46	A	63	GLN	0	-0.022	-0.021	17.930	-1.294	-1.294	0.000	0.000	0.000	0.000
47	A	64	ARG	1	0.944	0.984	15.710	-19.033	-19.033	0.000	0.000	0.000	0.000
48	A	65	ILE	0	-0.038	-0.021	18.257	-0.507	-0.507	0.000	0.000	0.000	0.000
49	A	66	LEU	0	0.003	-0.007	21.202	-0.689	-0.689	0.000	0.000	0.000	0.000
50	A	67	ALA	0	-0.008	0.004	22.226	-0.604	-0.604	0.000	0.000	0.000	0.000
51	A	68	SER	0	-0.051	-0.019	22.977	-0.238	-0.238	0.000	0.000	0.000	0.000
52	A	69	PHE	0	-0.026	-0.021	23.538	-0.458	-0.458	0.000	0.000	0.000	0.000
53	A	70	LYS	1	0.966	0.976	27.062	-10.005	-10.005	0.000	0.000	0.000	0.000
54	A	71	ASP	-1	-0.914	-0.945	28.361	9.467	9.467	0.000	0.000	0.000	0.000
55	A	72	ALA	0	-0.070	-0.013	25.474	-0.182	-0.182	0.000	0.000	0.000	0.000
56	A	73	LYS	1	0.970	0.983	27.162	-9.791	-9.791	0.000	0.000	0.000	0.000
57	A	74	GLU	-1	-0.834	-0.936	24.107	12.016	12.016	0.000	0.000	0.000	0.000
58	A	75	SER	0	-0.017	-0.031	24.446	0.252	0.252	0.000	0.000	0.000	0.000
59	A	76	ALA	0	-0.079	-0.031	24.828	0.158	0.158	0.000	0.000	0.000	0.000
60	A	77	LEU	0	0.081	0.045	20.467	0.508	0.508	0.000	0.000	0.000	0.000
61	A	78	TYR	0	0.039	0.033	19.845	0.480	0.480	0.000	0.000	0.000	0.000
62	A	79	HIS	0	0.010	0.067	19.465	0.483	0.483	0.000	0.000	0.000	0.000
63	A	80	GLU	-1	-0.901	-0.953	18.568	15.806	15.806	0.000	0.000	0.000	0.000
64	A	81	LEU	0	-0.013	-0.029	15.271	0.907	0.907	0.000	0.000	0.000	0.000
65	A	82	THR	0	-0.033	-0.072	14.807	0.927	0.927	0.000	0.000	0.000	0.000
66	A	83	HIS	0	-0.061	-0.035	15.002	0.553	0.553	0.000	0.000	0.000	0.000
67	A	84	ILE	0	-0.050	-0.018	11.433	1.020	1.020	0.000	0.000	0.000	0.000
68	A	85	VAL	0	0.011	0.010	10.022	1.813	1.813	0.000	0.000	0.000	0.000
69	A	86	ILE	0	0.001	0.003	10.232	1.352	1.352	0.000	0.000	0.000	0.000
70	A	87	LYS	1	0.853	0.924	11.612	-20.563	-20.563	0.000	0.000	0.000	0.000
71	A	88	ASP	-1	-0.849	-0.934	6.184	37.568	37.568	0.000	0.000	0.000	0.000
72	A	89	ASN	0	0.011	0.006	6.970	4.725	4.725	0.000	0.000	0.000	0.000
73	A	90	LEU	0	-0.053	-0.036	8.098	0.878	0.878	0.000	0.000	0.000	0.000
74	A	91	PHE	0	-0.014	-0.020	7.821	-0.588	-0.588	0.000	0.000	0.000	0.000
75	A	92	SER	0	0.019	0.016	2.959	1.247	1.709	0.033	-0.165	-0.330	-0.001
76	A	93	CYS	0	-0.034	-0.008	5.785	2.074	2.074	0.000	0.000	0.000	0.000
77	A	94	ALA	0	0.030	0.022	7.511	-1.161	-1.161	0.000	0.000	0.000	0.000
78	A	95	MET	0	0.004	0.011	7.031	-3.213	-3.213	0.000	0.000	0.000	0.000
79	A	96	ASN	0	-0.022	-0.029	3.450	2.462	2.726	0.001	-0.033	-0.234	0.000
80	A	97	ALA	0	-0.004	0.021	7.635	-1.827	-1.827	0.000	0.000	0.000	0.000
81	A	98	ILE	0	0.004	-0.005	11.309	-1.642	-1.642	0.000	0.000	0.000	0.000
82	A	99	VAL	0	-0.031	-0.022	7.921	-1.885	-1.885	0.000	0.000	0.000	0.000
83	A	100	GLY	0	0.002	0.006	10.912	-0.617	-0.617	0.000	0.000	0.000	0.000
84	A	101	TYR	0	-0.085	-0.031	13.033	-2.223	-2.223	0.000	0.000	0.000	0.000
85	A	102	PHE	0	-0.010	-0.026	13.983	-1.394	-1.394	0.000	0.000	0.000	0.000
86	A	103	GLU	-1	-0.946	-0.956	15.081	15.827	15.827	0.000	0.000	0.000	0.000
87	A	104	PHE	0	0.001	-0.021	11.650	0.313	0.313	0.000	0.000	0.000	0.000
88	A	105	ASN	0	-0.028	-0.012	15.542	-0.185	-0.185	0.000	0.000	0.000	0.000
89	A	106	ILE	0	0.003	-0.008	12.749	-0.100	-0.100	0.000	0.000	0.000	0.000
90	A	107	ASP	-1	-0.779	-0.888	16.202	14.555	14.555	0.000	0.000	0.000	0.000
91	A	108	GLU	-1	-0.793	-0.888	18.383	15.156	15.156	0.000	0.000	0.000	0.000
92	A	109	ALA	0	0.023	0.004	19.225	0.508	0.508	0.000	0.000	0.000	0.000
93	A	110	GLU	-1	-0.856	-0.940	17.377	17.911	17.911	0.000	0.000	0.000	0.000
94	A	111	LEU	0	0.024	0.018	12.402	0.654	0.654	0.000	0.000	0.000	0.000
95	A	112	LYS	1	0.832	0.892	15.673	-14.193	-14.193	0.000	0.000	0.000	0.000
96	A	113	ASN	0	-0.028	-0.018	18.279	-0.252	-0.252	0.000	0.000	0.000	0.000
97	A	114	VAL	0	-0.017	0.001	12.346	-0.201	-0.201	0.000	0.000	0.000	0.000
98	A	115	MET	0	-0.002	-0.004	13.481	0.593	0.593	0.000	0.000	0.000	0.000
99	A	116	GLU	-1	-0.857	-0.921	15.004	15.648	15.648	0.000	0.000	0.000	0.000
100	A	117	GLY	0	-0.141	-0.065	16.821	-0.517	-0.517	0.000	0.000	0.000	0.000
101	A	118	LEU	0	0.035	0.013	10.570	0.102	0.102	0.000	0.000	0.000	0.000
102	A	119	LYS	1	0.901	0.976	14.234	-19.644	-19.644	0.000	0.000	0.000	0.000
103	A	120	ARG	1	0.864	0.912	16.845	-16.667	-16.667	0.000	0.000	0.000	0.000
104	A	121	ASP	-1	-0.904	-0.933	14.198	21.717	21.717	0.000	0.000	0.000	0.000
105	A	122	VAL	0	-0.018	-0.025	15.967	0.653	0.653	0.000	0.000	0.000	0.000
106	A	123	ILE	0	-0.043	-0.028	12.968	-0.132	-0.132	0.000	0.000	0.000	0.000
107	A	124	GLN	0	0.007	0.032	11.384	1.228	1.228	0.000	0.000	0.000	0.000
108	A	125	GLY	0	0.045	0.022	8.267	-0.794	-0.794	0.000	0.000	0.000	0.000
109	A	126	ALA	0	0.020	0.053	9.342	0.246	0.246	0.000	0.000	0.000	0.000
110	A	127	GLU	-1	-0.995	-0.991	11.485	19.738	19.738	0.000	0.000	0.000	0.000
111	A	128	ASP	-1	-0.904	-0.981	13.821	19.009	19.009	0.000	0.000	0.000	0.000
112	A	129	ASN	0	0.010	-0.008	11.635	2.946	2.946	0.000	0.000	0.000	0.000
113	A	130	THR	0	-0.016	-0.029	8.718	1.250	1.250	0.000	0.000	0.000	0.000
114	A	131	VAL	0	0.058	0.027	8.821	4.128	4.128	0.000	0.000	0.000	0.000
115	A	132	GLN	0	-0.033	-0.025	10.622	-0.419	-0.419	0.000	0.000	0.000	0.000
116	A	133	ALA	0	0.005	0.019	6.353	0.834	0.834	0.000	0.000	0.000	0.000
117	A	134	ILE	0	0.020	-0.006	5.499	4.169	4.169	0.000	0.000	0.000	0.000
118	A	135	ALA	0	-0.001	-0.003	7.120	-0.086	-0.086	0.000	0.000	0.000	0.000
119	A	136	GLU	-1	-0.914	-0.982	8.690	29.229	29.229	0.000	0.000	0.000	0.000
120	A	137	LYS	1	0.886	0.947	1.989	-107.589	-109.262	12.474	-5.328	-5.473	0.068
121	A	138	ILE	0	-0.018	0.011	6.974	-2.564	-2.564	0.000	0.000	0.000	0.000
122	A	139	ILE	0	-0.002	-0.002	9.055	-2.391	-2.391	0.000	0.000	0.000	0.000
123	A	140	LYS	1	0.933	0.974	7.987	-34.813	-34.813	0.000	0.000	0.000	0.000
124	A	141	LYS	1	0.915	0.991	8.000	-35.050	-35.050	0.000	0.000	0.000	0.000
125	A	142	ALA	0	-0.012	0.006	10.294	-2.504	-2.504	0.000	0.000	0.000	0.000
126	A	143	LEU	0	-0.041	-0.030	13.548	-1.658	-1.658	0.000	0.000	0.000	0.000
127	A	144	VAL	0	0.003	0.002	12.256	-1.545	-1.545	0.000	0.000	0.000	0.000
128	A	145	PHE	0	-0.004	-0.011	12.249	-1.174	-1.174	0.000	0.000	0.000	0.000
129	A	146	ASN	0	-0.027	-0.014	15.623	-1.557	-1.557	0.000	0.000	0.000	0.000
130	A	147	HIS	0	-0.044	-0.020	17.916	-1.188	-1.188	0.000	0.000	0.000	0.000
131	A	148	LEU	0	0.041	0.007	15.854	-0.980	-0.980	0.000	0.000	0.000	0.000
132	A	149	GLN	0	0.068	0.034	19.542	-1.199	-1.199	0.000	0.000	0.000	0.000
133	A	150	LYS	1	0.896	0.963	21.210	-13.557	-13.557	0.000	0.000	0.000	0.000
134	A	151	GLU	-1	-0.949	-0.972	22.379	13.837	13.837	0.000	0.000	0.000	0.000
135	A	152	TRP	0	-0.004	-0.018	16.495	-0.530	-0.530	0.000	0.000	0.000	0.000
136	A	153	LYS	1	0.876	0.950	23.700	-11.619	-11.619	0.000	0.000	0.000	0.000
137	A	154	VAL	0	-0.057	-0.017	21.422	-0.093	-0.093	0.000	0.000	0.000	0.000
138	A	155	GLU	-1	-0.829	-0.902	24.037	12.468	12.468	0.000	0.000	0.000	0.000
139	A	156	ILE	0	-0.068	-0.015	22.032	-0.213	-0.213	0.000	0.000	0.000	0.000
140	A	157	THR	0	0.053	0.019	25.807	-0.042	-0.042	0.000	0.000	0.000	0.000
141	A	158	ASP	-1	-0.821	-0.910	29.097	10.221	10.221	0.000	0.000	0.000	0.000
142	A	159	GLU	-1	-0.947	-0.972	31.264	9.396	9.396	0.000	0.000	0.000	0.000
143	A	160	VAL	0	0.005	0.004	26.040	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	161	VAL	0	0.038	0.015	26.755	0.091	0.091	0.000	0.000	0.000	0.000
145	A	162	LYS	1	0.963	0.980	28.197	-9.157	-9.157	0.000	0.000	0.000	0.000
146	A	163	ASN	0	0.004	0.006	30.652	-0.194	-0.194	0.000	0.000	0.000	0.000
147	A	164	VAL	0	0.020	0.017	24.871	-0.016	-0.016	0.000	0.000	0.000	0.000
148	A	165	ILE	0	-0.022	-0.014	27.992	0.051	0.051	0.000	0.000	0.000	0.000
149	A	166	SER	0	-0.040	-0.027	29.324	-0.227	-0.227	0.000	0.000	0.000	0.000
150	A	167	LEU	0	0.022	0.006	29.325	-0.112	-0.112	0.000	0.000	0.000	0.000
151	A	168	TYR	0	-0.064	-0.017	26.679	0.032	0.032	0.000	0.000	0.000	0.000
152	A	169	TYR	0	-0.046	-0.037	29.196	-0.101	-0.101	0.000	0.000	0.000	0.000
153	A	170	GLU	-1	-0.964	-0.968	32.574	8.799	8.799	0.000	0.000	0.000	0.000
154	A	171	LYS	1	0.915	0.967	26.838	-11.215	-11.215	0.000	0.000	0.000	0.000
155	A	172	THR	0	-0.038	-0.006	28.653	0.022	0.022	0.000	0.000	0.000	0.000
156	A	173	ASN	0	0.026	-0.008	31.465	-0.256	-0.256	0.000	0.000	0.000	0.000
157	A	174	GLN	0	-0.048	-0.017	29.039	0.041	0.041	0.000	0.000	0.000	0.000
158	A	175	SER	0	0.019	-0.005	33.074	-0.011	-0.011	0.000	0.000	0.000	0.000
159	A	176	VAL	0	0.074	0.042	29.583	0.242	0.242	0.000	0.000	0.000	0.000
160	A	177	ARG	1	0.870	0.939	31.983	-8.227	-8.227	0.000	0.000	0.000	0.000
161	A	178	GLU	-1	-0.881	-0.958	31.519	9.980	9.980	0.000	0.000	0.000	0.000
162	A	179	TYR	0	-0.024	-0.018	25.808	0.253	0.253	0.000	0.000	0.000	0.000
163	A	180	LEU	0	-0.067	-0.033	30.556	0.085	0.085	0.000	0.000	0.000	0.000
164	A	181	ASP	-1	-0.938	-0.973	33.080	8.681	8.681	0.000	0.000	0.000	0.000
165	A	182	ASP	-1	-0.790	-0.903	31.786	9.403	9.403	0.000	0.000	0.000	0.000
166	A	183	LYS	1	0.843	0.925	29.778	-10.209	-10.209	0.000	0.000	0.000	0.000
167	A	184	GLN	0	0.020	0.010	28.325	0.266	0.266	0.000	0.000	0.000	0.000
168	A	185	LYS	1	0.944	0.984	26.822	-10.283	-10.283	0.000	0.000	0.000	0.000
169	A	186	PHE	0	-0.021	0.011	26.518	0.445	0.445	0.000	0.000	0.000	0.000
170	A	187	GLU	-1	-0.806	-0.899	25.828	11.729	11.729	0.000	0.000	0.000	0.000
171	A	188	GLY	0	0.008	0.000	23.258	0.557	0.557	0.000	0.000	0.000	0.000
172	A	189	VAL	0	-0.002	-0.013	22.057	0.743	0.743	0.000	0.000	0.000	0.000
173	A	190	ARG	1	0.780	0.854	22.679	-11.142	-11.142	0.000	0.000	0.000	0.000
174	A	191	THR	0	0.003	0.009	18.173	0.394	0.394	0.000	0.000	0.000	0.000
175	A	192	ALA	0	0.013	0.008	17.776	0.698	0.698	0.000	0.000	0.000	0.000
176	A	193	LEU	0	-0.032	-0.018	18.017	0.593	0.593	0.000	0.000	0.000	0.000
177	A	194	LEU	0	0.007	-0.006	19.012	0.180	0.180	0.000	0.000	0.000	0.000
178	A	195	GLU	-1	-0.841	-0.926	11.976	24.762	24.762	0.000	0.000	0.000	0.000
179	A	196	GLU	-1	-0.817	-0.919	14.477	21.195	21.195	0.000	0.000	0.000	0.000
180	A	197	ARG	1	0.910	0.960	16.408	-13.642	-13.642	0.000	0.000	0.000	0.000
181	A	198	MET	0	0.019	0.020	15.439	-0.455	-0.455	0.000	0.000	0.000	0.000
182	A	199	VAL	0	0.036	0.028	11.440	0.328	0.328	0.000	0.000	0.000	0.000
183	A	200	LEU	0	-0.038	-0.026	14.040	-0.121	-0.121	0.000	0.000	0.000	0.000
184	A	201	GLU	-1	-0.938	-0.980	17.003	13.943	13.943	0.000	0.000	0.000	0.000
185	A	202	THR	0	-0.006	-0.007	12.455	-0.096	-0.096	0.000	0.000	0.000	0.000
186	A	203	ILE	0	-0.031	-0.013	12.629	-0.330	-0.330	0.000	0.000	0.000	0.000
187	A	204	ASN	0	-0.075	-0.035	15.252	-0.928	-0.928	0.000	0.000	0.000	0.000
188	A	205	HIS	1	0.801	0.915	17.856	-15.916	-15.916	0.000	0.000	0.000	0.000
189	A	206	PHE	0	0.079	0.037	15.437	0.228	0.228	0.000	0.000	0.000	0.000
190	A	207	LYS	1	0.949	0.991	17.676	-13.188	-13.188	0.000	0.000	0.000	0.000
191	A	208	PHE	0	0.020	0.005	11.742	0.528	0.528	0.000	0.000	0.000	0.000
192	A	209	HIS	0	-0.070	-0.047	15.425	-1.839	-1.839	0.000	0.000	0.000	0.000
193	A	210	PHE	0	-0.015	-0.019	13.159	1.044	1.044	0.000	0.000	0.000	0.000
194	A	211	ASN	0	0.015	0.023	13.365	-2.046	-2.046	0.000	0.000	0.000	0.000
195	A	212	LEU	0	-0.044	-0.024	14.500	0.317	0.317	0.000	0.000	0.000	0.000
196	A	213	THR	0	-0.061	-0.032	16.746	-0.445	-0.445	0.000	0.000	0.000	0.000
197	A	214	GLY	0	0.022	-0.005	18.559	-0.261	-0.261	0.000	0.000	0.000	0.000
198	A	215	GLN	0	0.010	0.025	14.702	1.238	1.238	0.000	0.000	0.000	0.000

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