FMO DATABASE

FMODB ID: 85NZY

Calculation Name: 4TZO-G-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4TZO

Chain ID: G

ChEMBL ID:

UniProt ID: G5EBG0

Base Structure: X-ray

Registration Date: 2023-06-22

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	236
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3112517.534471
FMO2-HF: Nuclear repulsion	3016993.875315
FMO2-HF: Total energy	-95523.659157
FMO2-MP2: Total energy	-95797.836848

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(G:17:ASP)

Summations of interaction energy for fragment #1(G:17: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.
-58.419	-104.437	102.477	-48.588	-7.873	0.152

Interaction energy analysis for fragmet #1(G:17:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.830 / q_NPA : -0.863

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	G	19	ILE	0	0.007	0.024	3.800	-4.387	-2.516	-0.033	-0.902	-0.937	0.003
4	G	20	ASP	-1	-0.904	-0.971	6.452	29.353	29.353	0.000	0.000	0.000	0.000
5	G	21	ASP	-1	-0.794	-0.899	8.920	17.229	17.229	0.000	0.000	0.000	0.000
6	G	22	LYS	1	0.924	0.947	11.999	-16.617	-16.617	0.000	0.000	0.000	0.000
7	G	23	LYS	1	0.808	0.914	15.031	-15.141	-15.141	0.000	0.000	0.000	0.000
8	G	24	TRP	0	0.062	0.025	9.461	-1.713	-1.713	0.000	0.000	0.000	0.000
9	G	25	SER	0	-0.041	-0.014	12.846	-0.289	-0.289	0.000	0.000	0.000	0.000
10	G	26	LYS	1	0.910	0.976	13.711	-14.519	-14.519	0.000	0.000	0.000	0.000
11	G	27	LEU	0	-0.034	-0.022	16.456	-0.511	-0.511	0.000	0.000	0.000	0.000
12	G	28	PHE	0	0.018	0.002	11.819	-0.362	-0.362	0.000	0.000	0.000	0.000
13	G	29	PRO	0	0.024	0.016	9.764	-0.441	-0.441	0.000	0.000	0.000	0.000
14	G	30	ARG	1	0.975	0.985	8.280	-24.715	-24.715	0.000	0.000	0.000	0.000
15	G	31	ILE	0	0.002	0.010	4.721	1.195	1.316	-0.001	-0.041	-0.078	0.000
16	G	32	VAL	0	0.025	-0.001	4.730	-6.650	-6.528	-0.001	-0.016	-0.105	0.000
17	G	33	SER	0	0.064	0.040	2.870	-13.478	-10.679	0.293	-1.434	-1.658	0.015
18	G	34	ASP	-1	-0.807	-0.909	4.773	28.784	28.849	-0.001	-0.017	-0.047	0.000
19	G	35	PRO	0	0.088	0.014	8.355	-0.301	-0.301	0.000	0.000	0.000	0.000
20	G	36	ASP	-1	-0.857	-0.923	11.533	20.393	20.393	0.000	0.000	0.000	0.000
21	G	37	ARG	1	0.857	0.914	8.778	-34.977	-34.977	0.000	0.000	0.000	0.000
22	G	38	SER	0	-0.041	-0.043	8.627	0.587	0.587	0.000	0.000	0.000	0.000
23	G	39	SER	0	0.041	0.028	9.940	-1.697	-1.697	0.000	0.000	0.000	0.000
24	G	40	ASN	0	0.016	-0.007	13.266	-1.988	-1.988	0.000	0.000	0.000	0.000
25	G	41	PHE	0	-0.011	-0.015	10.581	-1.189	-1.189	0.000	0.000	0.000	0.000
26	G	42	MET	0	0.017	0.035	12.536	-1.408	-1.408	0.000	0.000	0.000	0.000
27	G	43	THR	0	0.032	0.035	14.671	-1.569	-1.569	0.000	0.000	0.000	0.000
28	G	44	ARG	1	0.858	0.929	15.100	-17.857	-17.857	0.000	0.000	0.000	0.000
29	G	45	ALA	0	-0.023	-0.012	14.527	-0.836	-0.836	0.000	0.000	0.000	0.000
30	G	46	ILE	0	0.057	0.024	16.504	-0.843	-0.843	0.000	0.000	0.000	0.000
31	G	47	TYR	0	-0.042	-0.021	19.829	-0.663	-0.663	0.000	0.000	0.000	0.000
32	G	48	VAL	0	-0.030	-0.009	18.012	-0.838	-0.838	0.000	0.000	0.000	0.000
33	G	49	ALA	0	0.032	0.009	19.547	-0.647	-0.647	0.000	0.000	0.000	0.000
34	G	50	PHE	0	0.044	0.012	21.317	-0.597	-0.597	0.000	0.000	0.000	0.000
35	G	51	SER	0	-0.069	-0.041	23.784	-0.806	-0.806	0.000	0.000	0.000	0.000
36	G	52	ALA	0	-0.012	-0.011	23.266	-0.523	-0.523	0.000	0.000	0.000	0.000
37	G	53	VAL	0	0.033	0.031	25.164	-0.445	-0.445	0.000	0.000	0.000	0.000
38	G	54	LEU	0	0.025	0.007	27.384	-0.462	-0.462	0.000	0.000	0.000	0.000
39	G	55	ARG	1	0.836	0.931	28.242	-10.080	-10.080	0.000	0.000	0.000	0.000
40	G	56	ASN	0	-0.064	-0.056	26.888	0.113	0.113	0.000	0.000	0.000	0.000
41	G	57	ARG	1	0.851	0.882	30.263	-9.426	-9.426	0.000	0.000	0.000	0.000
42	G	58	ASN	0	-0.086	-0.030	32.799	-0.131	-0.131	0.000	0.000	0.000	0.000
43	G	59	ILE	0	0.067	0.059	32.418	-0.192	-0.192	0.000	0.000	0.000	0.000
44	G	60	LEU	0	-0.050	-0.019	31.709	-0.185	-0.185	0.000	0.000	0.000	0.000
45	G	61	GLY	0	0.055	0.026	34.217	0.099	0.099	0.000	0.000	0.000	0.000
46	G	62	GLN	0	-0.016	-0.035	32.541	0.580	0.580	0.000	0.000	0.000	0.000
47	G	63	GLU	-1	-0.862	-0.935	33.173	8.767	8.767	0.000	0.000	0.000	0.000
48	G	64	TYR	0	-0.043	-0.014	32.721	-0.005	-0.005	0.000	0.000	0.000	0.000
49	G	65	PHE	0	-0.007	-0.006	27.758	0.430	0.430	0.000	0.000	0.000	0.000
50	G	66	THR	0	-0.042	-0.023	26.424	-0.110	-0.110	0.000	0.000	0.000	0.000
51	G	67	LYS	1	0.968	0.962	26.187	-10.879	-10.879	0.000	0.000	0.000	0.000
52	G	68	ASN	0	-0.030	-0.018	21.216	0.655	0.655	0.000	0.000	0.000	0.000
53	G	69	TYR	0	-0.028	-0.026	18.845	-0.691	-0.691	0.000	0.000	0.000	0.000
54	G	70	ILE	0	0.053	0.050	14.867	0.265	0.265	0.000	0.000	0.000	0.000
55	G	71	THR	0	0.045	0.016	13.150	0.895	0.895	0.000	0.000	0.000	0.000
56	G	72	GLU	-1	-0.924	-0.989	15.416	16.667	16.667	0.000	0.000	0.000	0.000
57	G	73	LYS	1	0.930	0.970	16.730	-17.089	-17.089	0.000	0.000	0.000	0.000
58	G	74	LEU	0	-0.023	0.013	18.038	-0.800	-0.800	0.000	0.000	0.000	0.000
59	G	75	LYS	1	0.885	0.940	19.518	-11.886	-11.886	0.000	0.000	0.000	0.000
60	G	76	CYS	0	0.045	0.010	21.285	0.026	0.026	0.000	0.000	0.000	0.000
61	G	77	MET	0	-0.046	-0.002	23.109	0.022	0.022	0.000	0.000	0.000	0.000
62	G	78	THR	0	0.032	0.012	21.663	0.270	0.270	0.000	0.000	0.000	0.000
63	G	79	LEU	0	0.066	0.055	25.055	-0.428	-0.428	0.000	0.000	0.000	0.000
64	G	80	CYS	0	-0.049	0.000	26.882	0.338	0.338	0.000	0.000	0.000	0.000
65	G	81	PHE	0	0.051	0.054	23.484	-0.148	-0.148	0.000	0.000	0.000	0.000
66	G	82	ARG	1	0.930	0.951	28.811	-10.822	-10.822	0.000	0.000	0.000	0.000
67	G	83	ASN	0	0.043	0.022	32.488	-0.309	-0.309	0.000	0.000	0.000	0.000
68	G	84	LEU	0	0.038	0.019	33.684	0.242	0.242	0.000	0.000	0.000	0.000
69	G	85	ARG	1	1.035	1.015	34.834	-8.409	-8.409	0.000	0.000	0.000	0.000
70	G	86	SER	0	0.009	-0.044	30.817	0.053	0.053	0.000	0.000	0.000	0.000
71	G	87	ASN	0	0.000	0.004	29.957	0.660	0.660	0.000	0.000	0.000	0.000
72	G	88	GLN	0	0.012	0.002	29.933	0.292	0.292	0.000	0.000	0.000	0.000
73	G	89	ILE	0	0.050	0.033	28.813	0.174	0.174	0.000	0.000	0.000	0.000
74	G	90	ALA	0	-0.019	-0.020	25.924	0.371	0.371	0.000	0.000	0.000	0.000
75	G	91	GLN	0	-0.076	-0.042	25.761	0.554	0.554	0.000	0.000	0.000	0.000
76	G	92	LEU	0	0.042	0.034	27.221	0.244	0.244	0.000	0.000	0.000	0.000
77	G	93	LEU	0	0.001	-0.001	23.550	0.305	0.305	0.000	0.000	0.000	0.000
78	G	94	ARG	1	0.870	0.938	21.001	-13.696	-13.696	0.000	0.000	0.000	0.000
79	G	95	ASN	0	0.044	0.027	22.861	0.658	0.658	0.000	0.000	0.000	0.000
80	G	96	ALA	0	0.028	0.015	23.916	0.127	0.127	0.000	0.000	0.000	0.000
81	G	97	GLY	0	-0.044	-0.042	20.137	0.377	0.377	0.000	0.000	0.000	0.000
82	G	98	ASP	-1	-0.889	-0.943	19.103	15.871	15.871	0.000	0.000	0.000	0.000
83	G	99	ALA	0	0.005	0.007	21.035	0.173	0.173	0.000	0.000	0.000	0.000
84	G	100	THR	0	-0.044	-0.016	15.950	0.240	0.240	0.000	0.000	0.000	0.000
85	G	101	LYS	1	0.909	0.953	17.081	-15.462	-15.462	0.000	0.000	0.000	0.000
86	G	102	ASP	-1	-0.934	-0.967	18.029	15.203	15.203	0.000	0.000	0.000	0.000
87	G	103	GLY	0	-0.059	-0.032	19.613	-0.244	-0.244	0.000	0.000	0.000	0.000
88	G	104	PHE	0	0.034	0.017	20.370	-0.605	-0.605	0.000	0.000	0.000	0.000
89	G	105	LEU	0	-0.002	0.008	21.074	-0.652	-0.652	0.000	0.000	0.000	0.000
90	G	106	LYS	1	0.872	0.947	21.911	-10.952	-10.952	0.000	0.000	0.000	0.000
91	G	107	GLU	-1	-0.751	-0.834	23.104	11.973	11.973	0.000	0.000	0.000	0.000
92	G	108	VAL	0	-0.032	-0.003	23.858	-0.364	-0.364	0.000	0.000	0.000	0.000
93	G	109	SER	0	-0.051	-0.099	24.895	0.557	0.557	0.000	0.000	0.000	0.000
94	G	110	LEU	0	-0.077	-0.024	27.563	-0.259	-0.259	0.000	0.000	0.000	0.000
95	G	111	VAL	0	0.014	-0.001	29.738	0.017	0.017	0.000	0.000	0.000	0.000
96	G	112	ILE	0	-0.007	-0.002	33.128	-0.149	-0.149	0.000	0.000	0.000	0.000
97	G	113	THR	0	-0.011	-0.016	35.947	0.035	0.035	0.000	0.000	0.000	0.000
98	G	114	ASN	0	0.052	0.014	39.462	0.007	0.007	0.000	0.000	0.000	0.000
99	G	115	ASN	0	-0.028	0.002	43.062	-0.139	-0.139	0.000	0.000	0.000	0.000
100	G	116	GLU	-1	-0.983	-0.954	40.687	7.782	7.782	0.000	0.000	0.000	0.000
101	G	117	GLY	0	0.081	0.008	40.514	-0.130	-0.130	0.000	0.000	0.000	0.000
102	G	118	ASP	-1	-0.899	-0.944	41.340	7.277	7.277	0.000	0.000	0.000	0.000
103	G	119	LEU	0	0.024	-0.007	39.427	0.250	0.250	0.000	0.000	0.000	0.000
104	G	120	GLU	-1	-0.927	-0.958	38.388	7.839	7.839	0.000	0.000	0.000	0.000
105	G	121	ALA	0	-0.050	-0.032	35.729	-0.070	-0.070	0.000	0.000	0.000	0.000
106	G	122	ILE	0	-0.006	-0.001	37.682	-0.034	-0.034	0.000	0.000	0.000	0.000
107	G	123	GLU	-1	-0.758	-0.851	32.731	9.517	9.517	0.000	0.000	0.000	0.000
108	G	124	VAL	0	-0.009	-0.004	29.283	0.034	0.034	0.000	0.000	0.000	0.000
109	G	125	PHE	0	-0.041	-0.013	26.521	0.325	0.325	0.000	0.000	0.000	0.000
110	G	126	SER	0	0.058	0.028	25.286	0.022	0.022	0.000	0.000	0.000	0.000
111	G	127	MET	0	-0.063	-0.032	18.376	0.538	0.538	0.000	0.000	0.000	0.000
112	G	128	LYS	1	0.962	1.003	21.529	-11.992	-11.992	0.000	0.000	0.000	0.000
113	G	129	PHE	0	0.024	-0.019	16.859	1.038	1.038	0.000	0.000	0.000	0.000
114	G	130	ILE	0	-0.010	0.035	17.326	-0.759	-0.759	0.000	0.000	0.000	0.000
115	G	131	TYR	0	-0.017	-0.015	15.876	1.506	1.506	0.000	0.000	0.000	0.000
116	G	132	PHE	0	0.000	-0.003	13.230	-0.273	-0.273	0.000	0.000	0.000	0.000
117	G	133	GLU	-1	-0.923	-0.957	15.361	16.024	16.024	0.000	0.000	0.000	0.000
118	G	134	ASN	0	0.019	-0.011	14.888	1.109	1.109	0.000	0.000	0.000	0.000
119	G	135	GLY	0	-0.053	-0.009	11.688	-0.379	-0.379	0.000	0.000	0.000	0.000
120	G	136	GLY	0	0.010	0.003	10.345	2.237	2.237	0.000	0.000	0.000	0.000
121	G	137	VAL	0	-0.019	0.006	10.976	1.115	1.115	0.000	0.000	0.000	0.000
122	G	138	VAL	0	0.032	0.017	13.131	-0.585	-0.585	0.000	0.000	0.000	0.000
123	G	139	ALA	0	0.002	-0.002	16.752	0.292	0.292	0.000	0.000	0.000	0.000
124	G	140	ARG	1	0.943	0.969	17.741	-16.801	-16.801	0.000	0.000	0.000	0.000
125	G	141	LEU	0	-0.018	-0.016	20.505	0.102	0.102	0.000	0.000	0.000	0.000
126	G	142	SER	0	-0.184	-0.140	22.850	-0.151	-0.151	0.000	0.000	0.000	0.000
127	G	143	THR	0	0.016	-0.002	24.706	-0.221	-0.221	0.000	0.000	0.000	0.000
128	G	144	ASP	-1	-0.816	-0.909	28.473	9.978	9.978	0.000	0.000	0.000	0.000
129	G	145	LYS	1	0.925	0.947	31.701	-9.083	-9.083	0.000	0.000	0.000	0.000
130	G	146	ASN	0	-0.043	-0.028	34.603	-0.365	-0.365	0.000	0.000	0.000	0.000
131	G	147	GLY	0	-0.002	0.009	32.548	-0.153	-0.153	0.000	0.000	0.000	0.000
132	G	148	GLN	0	-0.065	-0.026	32.015	-0.085	-0.085	0.000	0.000	0.000	0.000
133	G	149	GLU	-1	-0.902	-0.959	26.205	12.277	12.277	0.000	0.000	0.000	0.000
134	G	150	ASP	-1	-0.660	-0.742	25.389	11.669	11.669	0.000	0.000	0.000	0.000
135	G	151	PRO	0	0.025	-0.001	26.076	0.384	0.384	0.000	0.000	0.000	0.000
136	G	152	HIS	0	-0.027	-0.016	20.992	-0.133	-0.133	0.000	0.000	0.000	0.000
137	G	153	PHE	0	0.008	-0.027	20.821	1.018	1.018	0.000	0.000	0.000	0.000
138	G	154	ALA	0	0.081	0.039	20.678	0.843	0.843	0.000	0.000	0.000	0.000
139	G	155	LYS	1	0.905	0.944	19.162	-14.570	-14.570	0.000	0.000	0.000	0.000
140	G	156	LEU	0	-0.047	-0.031	16.518	0.972	0.972	0.000	0.000	0.000	0.000
141	G	157	ALA	0	0.004	0.006	15.858	1.465	1.465	0.000	0.000	0.000	0.000
142	G	158	GLN	0	-0.044	-0.017	16.794	-0.009	-0.009	0.000	0.000	0.000	0.000
143	G	159	LEU	0	-0.066	-0.011	13.026	0.684	0.684	0.000	0.000	0.000	0.000
144	G	160	VAL	0	0.022	0.003	9.732	0.352	0.352	0.000	0.000	0.000	0.000
145	G	161	TYR	0	-0.138	-0.130	1.248	-18.830	-70.004	94.712	-42.350	-1.189	0.112
146	G	162	GLU	-1	-0.930	-0.963	6.849	29.859	29.859	0.000	0.000	0.000	0.000
147	G	163	GLY	0	0.014	0.027	2.675	-3.060	-1.218	1.069	-1.583	-1.329	0.015
148	G	164	GLY	0	0.034	0.022	1.649	-12.317	-13.985	6.412	-2.487	-2.257	0.007
149	G	165	ASP	-1	-0.849	-0.952	3.363	26.609	26.613	0.027	0.242	-0.273	0.000
150	G	166	SER	0	-0.017	-0.031	5.754	-5.557	-5.557	0.000	0.000	0.000	0.000
151	G	167	VAL	0	0.013	0.017	6.411	-4.145	-4.145	0.000	0.000	0.000	0.000
152	G	168	ARG	1	0.785	0.881	7.651	-30.748	-30.748	0.000	0.000	0.000	0.000
153	G	169	ASP	-1	-0.829	-0.906	9.551	21.136	21.136	0.000	0.000	0.000	0.000
154	G	170	GLN	0	0.055	0.039	9.995	-2.123	-2.123	0.000	0.000	0.000	0.000
155	G	171	MET	0	-0.001	0.019	12.426	-2.295	-2.295	0.000	0.000	0.000	0.000
156	G	172	VAL	0	-0.071	-0.044	13.934	-1.835	-1.835	0.000	0.000	0.000	0.000
157	G	173	THR	0	-0.036	-0.024	15.493	-1.556	-1.556	0.000	0.000	0.000	0.000
158	G	174	ILE	0	0.023	0.028	16.463	-1.104	-1.104	0.000	0.000	0.000	0.000
159	G	175	VAL	0	-0.001	-0.005	18.525	-0.994	-0.994	0.000	0.000	0.000	0.000
160	G	176	ARG	1	0.912	0.948	18.523	-15.513	-15.513	0.000	0.000	0.000	0.000
161	G	177	SER	0	0.017	0.035	21.453	-0.935	-0.935	0.000	0.000	0.000	0.000
162	G	178	VAL	0	0.043	0.034	23.051	-0.605	-0.605	0.000	0.000	0.000	0.000
163	G	179	GLN	0	-0.030	-0.019	23.160	-0.496	-0.496	0.000	0.000	0.000	0.000
164	G	180	PHE	0	-0.009	-0.010	25.821	-0.565	-0.565	0.000	0.000	0.000	0.000
165	G	181	LEU	0	0.029	0.008	26.808	-0.446	-0.446	0.000	0.000	0.000	0.000
166	G	182	CYS	0	-0.041	-0.013	28.579	-0.377	-0.377	0.000	0.000	0.000	0.000
167	G	183	THR	0	-0.080	-0.024	30.092	-0.374	-0.374	0.000	0.000	0.000	0.000
168	G	184	LYS	1	0.866	0.908	30.989	-9.745	-9.745	0.000	0.000	0.000	0.000
169	G	185	VAL	0	-0.017	0.012	30.765	-0.158	-0.158	0.000	0.000	0.000	0.000
170	G	186	LEU	0	-0.033	-0.020	30.978	-0.170	-0.170	0.000	0.000	0.000	0.000
171	G	187	GLU	-1	-0.895	-0.942	34.708	7.715	7.715	0.000	0.000	0.000	0.000
172	G	188	PRO	0	-0.068	-0.039	37.569	0.211	0.211	0.000	0.000	0.000	0.000
173	G	189	LEU	0	0.003	-0.003	35.441	-0.066	-0.066	0.000	0.000	0.000	0.000
174	G	190	PRO	0	0.005	0.001	39.542	-0.126	-0.126	0.000	0.000	0.000	0.000
175	G	191	GLU	-1	-0.954	-0.979	42.374	6.772	6.772	0.000	0.000	0.000	0.000
176	G	192	GLU	-1	-0.976	-0.977	44.305	6.713	6.713	0.000	0.000	0.000	0.000
177	G	193	PHE	0	-0.032	-0.014	37.304	0.147	0.147	0.000	0.000	0.000	0.000
178	G	194	THR	0	-0.014	-0.005	38.677	-0.054	-0.054	0.000	0.000	0.000	0.000
179	G	195	ALA	0	-0.012	-0.001	34.058	0.130	0.130	0.000	0.000	0.000	0.000
180	G	196	ASN	0	0.034	0.032	34.185	0.065	0.065	0.000	0.000	0.000	0.000
181	G	197	PHE	0	-0.020	-0.013	26.848	0.205	0.205	0.000	0.000	0.000	0.000
182	G	198	ARG	1	0.819	0.895	30.421	-9.008	-9.008	0.000	0.000	0.000	0.000
183	G	199	LEU	0	-0.028	-0.011	26.824	0.376	0.376	0.000	0.000	0.000	0.000
184	G	200	GLU	-1	-0.891	-0.936	27.495	10.379	10.379	0.000	0.000	0.000	0.000
185	G	201	TYR	0	0.021	0.001	26.744	0.629	0.629	0.000	0.000	0.000	0.000
186	G	202	THR	0	-0.027	-0.026	23.122	-0.338	-0.338	0.000	0.000	0.000	0.000
187	G	203	ASN	0	0.014	-0.014	26.570	-0.301	-0.301	0.000	0.000	0.000	0.000
188	G	204	ASP	-1	-0.935	-0.956	23.902	12.723	12.723	0.000	0.000	0.000	0.000
189	G	205	ALA	0	-0.068	-0.021	26.743	-0.076	-0.076	0.000	0.000	0.000	0.000
190	G	206	PRO	0	-0.005	0.004	27.838	-0.426	-0.426	0.000	0.000	0.000	0.000
191	G	207	SER	0	0.010	-0.005	31.089	0.060	0.060	0.000	0.000	0.000	0.000
192	G	208	ASN	0	-0.056	-0.035	31.697	0.054	0.054	0.000	0.000	0.000	0.000
193	G	209	PHE	0	0.005	0.013	25.389	0.030	0.030	0.000	0.000	0.000	0.000
194	G	210	ARG	1	0.893	0.928	30.622	-9.238	-9.238	0.000	0.000	0.000	0.000
195	G	211	ILE	0	-0.027	-0.003	25.903	0.214	0.214	0.000	0.000	0.000	0.000
196	G	212	ASP	-1	-0.875	-0.937	29.256	9.882	9.882	0.000	0.000	0.000	0.000
197	G	213	GLY	0	-0.065	-0.050	30.166	0.289	0.289	0.000	0.000	0.000	0.000
198	G	214	PHE	0	-0.047	-0.032	28.075	-0.057	-0.057	0.000	0.000	0.000	0.000
199	G	215	GLU	-1	-0.939	-0.959	32.766	8.296	8.296	0.000	0.000	0.000	0.000
200	G	216	ASP	-1	-0.850	-0.915	35.294	9.164	9.164	0.000	0.000	0.000	0.000
201	G	217	SER	0	0.030	-0.008	36.005	-0.355	-0.355	0.000	0.000	0.000	0.000
202	G	218	SER	0	-0.071	-0.030	36.419	0.122	0.122	0.000	0.000	0.000	0.000
203	G	219	THR	0	-0.071	-0.027	37.989	-0.026	-0.026	0.000	0.000	0.000	0.000
204	G	220	PHE	0	0.056	0.038	28.871	0.035	0.035	0.000	0.000	0.000	0.000
205	G	221	TYR	0	-0.027	-0.041	29.160	-0.181	-0.181	0.000	0.000	0.000	0.000
206	G	222	THR	0	-0.029	-0.010	35.311	0.019	0.019	0.000	0.000	0.000	0.000
207	G	223	LEU	0	-0.013	-0.011	32.374	0.046	0.046	0.000	0.000	0.000	0.000
208	G	224	PRO	0	0.077	0.055	37.043	-0.047	-0.047	0.000	0.000	0.000	0.000
209	G	225	ASP	-1	-0.929	-0.971	38.625	7.795	7.795	0.000	0.000	0.000	0.000
210	G	226	ASP	-1	-0.957	-0.973	39.623	7.750	7.750	0.000	0.000	0.000	0.000
211	G	227	ILE	0	-0.045	-0.018	34.498	0.123	0.123	0.000	0.000	0.000	0.000
212	G	228	GLN	0	-0.032	-0.009	34.949	0.260	0.260	0.000	0.000	0.000	0.000
213	G	229	SER	0	0.031	-0.005	29.744	0.077	0.077	0.000	0.000	0.000	0.000
214	G	230	ALA	0	0.008	0.000	28.172	-0.040	-0.040	0.000	0.000	0.000	0.000
215	G	231	THR	0	-0.037	-0.015	22.030	0.358	0.358	0.000	0.000	0.000	0.000
216	G	232	ILE	0	-0.037	-0.019	21.147	0.122	0.122	0.000	0.000	0.000	0.000
217	G	233	GLY	0	-0.005	-0.033	18.835	0.355	0.355	0.000	0.000	0.000	0.000
218	G	234	HIS	0	-0.013	0.016	13.785	-1.353	-1.353	0.000	0.000	0.000	0.000
219	G	235	LEU	0	-0.040	-0.036	12.510	0.937	0.937	0.000	0.000	0.000	0.000
220	G	236	ARG	1	0.836	0.897	9.144	-30.250	-30.250	0.000	0.000	0.000	0.000
221	G	237	PRO	0	-0.019	0.002	6.997	4.346	4.346	0.000	0.000	0.000	0.000
222	G	238	GLY	0	0.026	0.016	6.265	-1.293	-1.293	0.000	0.000	0.000	0.000
223	G	239	CYS	0	-0.056	-0.025	6.847	-2.950	-2.950	0.000	0.000	0.000	0.000
224	G	240	HIS	0	0.040	0.065	10.458	-0.889	-0.889	0.000	0.000	0.000	0.000
225	G	241	ALA	0	0.020	0.012	11.568	1.888	1.888	0.000	0.000	0.000	0.000
226	G	242	ALA	0	0.010	0.005	14.147	-1.204	-1.204	0.000	0.000	0.000	0.000
227	G	243	ASN	0	0.025	0.012	16.540	1.210	1.210	0.000	0.000	0.000	0.000
228	G	244	MET	0	-0.023	0.006	19.297	-0.341	-0.341	0.000	0.000	0.000	0.000
229	G	245	GLU	-1	-0.918	-0.971	21.560	12.559	12.559	0.000	0.000	0.000	0.000
230	G	246	CYS	0	-0.044	-0.012	25.029	-0.176	-0.176	0.000	0.000	0.000	0.000
231	G	247	TRP	0	0.060	0.018	27.121	0.053	0.053	0.000	0.000	0.000	0.000
232	G	248	SER	0	-0.011	-0.037	31.633	-0.134	-0.134	0.000	0.000	0.000	0.000
233	G	249	MET	0	0.048	0.044	34.824	-0.057	-0.057	0.000	0.000	0.000	0.000
234	G	250	LEU	0	-0.016	0.015	37.107	-0.164	-0.164	0.000	0.000	0.000	0.000
235	G	251	MET	0	-0.040	-0.001	30.758	0.144	0.144	0.000	0.000	0.000	0.000
236	G	252	SER	0	-0.020	-0.002	35.943	-0.254	-0.254	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(G:17:ASP)