FMO DATABASE

FMODB ID: N92MQ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3112679.022841
FMO2-HF: Nuclear repulsion	3017153.910681
FMO2-HF: Total energy	-95525.11216
FMO2-MP2: Total energy	-95799.263601

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.
-95.897	-110.215	50.448	-21.66	-14.47	0.187

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 : -0.823 / q_NPA : -0.879

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	0.011	0.025	3.800	-4.699	-2.798	-0.033	-0.884	-0.984	0.002
4	G	20	ASP	-1	-0.803	-0.890	6.761	28.282	28.282	0.000	0.000	0.000	0.000
5	G	21	ASP	-1	-0.797	-0.885	8.932	17.816	17.816	0.000	0.000	0.000	0.000
6	G	22	LYS	1	0.881	0.900	12.021	-17.783	-17.783	0.000	0.000	0.000	0.000
7	G	23	LYS	1	0.814	0.913	15.047	-15.506	-15.506	0.000	0.000	0.000	0.000
8	G	24	TRP	0	0.057	0.022	9.392	-1.863	-1.863	0.000	0.000	0.000	0.000
9	G	25	SER	0	-0.025	-0.007	13.168	-0.298	-0.298	0.000	0.000	0.000	0.000
10	G	26	LYS	1	0.909	0.977	14.075	-14.961	-14.961	0.000	0.000	0.000	0.000
11	G	27	LEU	0	-0.050	-0.028	16.469	-0.667	-0.667	0.000	0.000	0.000	0.000
12	G	28	PHE	0	0.028	0.001	11.561	-0.470	-0.470	0.000	0.000	0.000	0.000
13	G	29	PRO	0	0.032	0.021	9.374	-0.616	-0.616	0.000	0.000	0.000	0.000
14	G	30	ARG	1	0.872	0.923	8.242	-26.106	-26.106	0.000	0.000	0.000	0.000
15	G	31	ILE	0	-0.018	-0.003	4.310	1.678	1.865	-0.001	-0.067	-0.120	0.000
16	G	32	VAL	0	0.023	-0.002	4.474	-7.701	-7.559	-0.001	-0.024	-0.117	0.000
17	G	33	SER	0	0.055	0.025	1.940	-24.076	-22.117	5.260	-3.915	-3.303	0.051
18	G	34	ASP	-1	-0.806	-0.876	5.027	28.674	28.742	-0.001	-0.010	-0.057	0.000
19	G	35	PRO	0	0.092	0.020	8.147	-0.118	-0.118	0.000	0.000	0.000	0.000
20	G	36	ASP	-1	-0.786	-0.877	11.645	19.464	19.464	0.000	0.000	0.000	0.000
21	G	37	ARG	1	0.861	0.903	8.527	-35.308	-35.308	0.000	0.000	0.000	0.000
22	G	38	SER	0	-0.022	-0.015	8.696	0.820	0.820	0.000	0.000	0.000	0.000
23	G	39	SER	0	0.073	0.034	9.910	-1.646	-1.646	0.000	0.000	0.000	0.000
24	G	40	ASN	0	-0.054	-0.032	13.110	-1.978	-1.978	0.000	0.000	0.000	0.000
25	G	41	PHE	0	-0.001	-0.012	10.160	-1.037	-1.037	0.000	0.000	0.000	0.000
26	G	42	MET	0	0.015	0.029	12.196	-1.390	-1.390	0.000	0.000	0.000	0.000
27	G	43	THR	0	0.042	0.047	14.380	-1.010	-1.010	0.000	0.000	0.000	0.000
28	G	44	ARG	1	0.847	0.928	14.655	-18.262	-18.262	0.000	0.000	0.000	0.000
29	G	45	ALA	0	-0.027	-0.020	14.018	-0.907	-0.907	0.000	0.000	0.000	0.000
30	G	46	ILE	0	0.053	0.024	16.029	-0.902	-0.902	0.000	0.000	0.000	0.000
31	G	47	TYR	0	-0.022	-0.010	19.402	-0.665	-0.665	0.000	0.000	0.000	0.000
32	G	48	VAL	0	-0.033	-0.016	17.799	-0.864	-0.864	0.000	0.000	0.000	0.000
33	G	49	ALA	0	0.026	0.008	18.965	-0.685	-0.685	0.000	0.000	0.000	0.000
34	G	50	PHE	0	0.067	0.020	20.763	-0.649	-0.649	0.000	0.000	0.000	0.000
35	G	51	SER	0	-0.070	-0.034	23.293	-0.825	-0.825	0.000	0.000	0.000	0.000
36	G	52	ALA	0	-0.010	-0.010	23.027	-0.551	-0.551	0.000	0.000	0.000	0.000
37	G	53	VAL	0	0.022	0.025	24.617	-0.459	-0.459	0.000	0.000	0.000	0.000
38	G	54	LEU	0	0.021	0.009	26.903	-0.477	-0.477	0.000	0.000	0.000	0.000
39	G	55	ARG	1	0.782	0.888	28.153	-10.212	-10.212	0.000	0.000	0.000	0.000
40	G	56	ASN	0	-0.067	-0.056	26.980	0.021	0.021	0.000	0.000	0.000	0.000
41	G	57	ARG	1	0.841	0.888	30.086	-9.605	-9.605	0.000	0.000	0.000	0.000
42	G	58	ASN	0	-0.060	-0.017	32.446	-0.222	-0.222	0.000	0.000	0.000	0.000
43	G	59	ILE	0	0.076	0.065	31.674	-0.199	-0.199	0.000	0.000	0.000	0.000
44	G	60	LEU	0	-0.054	-0.019	31.155	-0.187	-0.187	0.000	0.000	0.000	0.000
45	G	61	GLY	0	0.070	0.035	33.926	0.110	0.110	0.000	0.000	0.000	0.000
46	G	62	GLN	0	0.012	-0.014	32.649	0.482	0.482	0.000	0.000	0.000	0.000
47	G	63	GLU	-1	-0.856	-0.933	33.140	8.956	8.956	0.000	0.000	0.000	0.000
48	G	64	TYR	0	-0.022	-0.005	32.286	0.002	0.002	0.000	0.000	0.000	0.000
49	G	65	PHE	0	-0.007	-0.007	27.334	0.448	0.448	0.000	0.000	0.000	0.000
50	G	66	THR	0	-0.047	-0.019	26.129	-0.253	-0.253	0.000	0.000	0.000	0.000
51	G	67	LYS	1	0.932	0.951	26.267	-10.822	-10.822	0.000	0.000	0.000	0.000
52	G	68	ASN	0	-0.022	-0.018	21.442	0.271	0.271	0.000	0.000	0.000	0.000
53	G	69	TYR	0	-0.020	-0.028	19.193	-0.693	-0.693	0.000	0.000	0.000	0.000
54	G	70	ILE	0	0.055	0.053	15.362	0.309	0.309	0.000	0.000	0.000	0.000
55	G	71	THR	0	0.060	0.025	13.152	0.858	0.858	0.000	0.000	0.000	0.000
56	G	72	GLU	-1	-0.899	-0.959	15.382	16.766	16.766	0.000	0.000	0.000	0.000
57	G	73	LYS	1	0.939	0.971	16.694	-17.686	-17.686	0.000	0.000	0.000	0.000
58	G	74	LEU	0	0.005	0.028	18.033	-0.854	-0.854	0.000	0.000	0.000	0.000
59	G	75	LYS	1	0.885	0.947	19.764	-12.273	-12.273	0.000	0.000	0.000	0.000
60	G	76	CYS	0	0.040	0.007	21.382	0.061	0.061	0.000	0.000	0.000	0.000
61	G	77	MET	0	-0.030	0.004	23.320	-0.011	-0.011	0.000	0.000	0.000	0.000
62	G	78	THR	0	0.059	0.009	21.494	0.175	0.175	0.000	0.000	0.000	0.000
63	G	79	LEU	0	0.048	0.052	24.861	-0.431	-0.431	0.000	0.000	0.000	0.000
64	G	80	CYS	0	-0.063	-0.006	26.532	0.336	0.336	0.000	0.000	0.000	0.000
65	G	81	PHE	0	0.054	0.032	23.016	-0.160	-0.160	0.000	0.000	0.000	0.000
66	G	82	ARG	1	0.920	0.945	28.816	-10.888	-10.888	0.000	0.000	0.000	0.000
67	G	83	ASN	0	0.000	0.004	32.160	-0.384	-0.384	0.000	0.000	0.000	0.000
68	G	84	LEU	0	0.049	0.027	33.213	0.255	0.255	0.000	0.000	0.000	0.000
69	G	85	ARG	1	1.043	1.017	34.404	-8.567	-8.567	0.000	0.000	0.000	0.000
70	G	86	SER	0	0.020	-0.015	30.250	0.028	0.028	0.000	0.000	0.000	0.000
71	G	87	ASN	0	-0.014	-0.003	29.378	0.781	0.781	0.000	0.000	0.000	0.000
72	G	88	GLN	0	0.029	0.011	29.541	0.275	0.275	0.000	0.000	0.000	0.000
73	G	89	ILE	0	0.044	0.026	28.498	0.181	0.181	0.000	0.000	0.000	0.000
74	G	90	ALA	0	-0.030	-0.020	25.538	0.395	0.395	0.000	0.000	0.000	0.000
75	G	91	GLN	0	-0.053	-0.026	25.394	0.433	0.433	0.000	0.000	0.000	0.000
76	G	92	LEU	0	0.042	0.035	26.938	0.247	0.247	0.000	0.000	0.000	0.000
77	G	93	LEU	0	0.002	0.000	23.146	0.312	0.312	0.000	0.000	0.000	0.000
78	G	94	ARG	1	0.873	0.940	20.470	-14.158	-14.158	0.000	0.000	0.000	0.000
79	G	95	ASN	0	0.006	0.004	22.656	0.745	0.745	0.000	0.000	0.000	0.000
80	G	96	ALA	0	0.028	0.016	23.832	0.123	0.123	0.000	0.000	0.000	0.000
81	G	97	GLY	0	-0.021	-0.025	19.932	0.349	0.349	0.000	0.000	0.000	0.000
82	G	98	ASP	-1	-0.891	-0.955	18.973	16.527	16.527	0.000	0.000	0.000	0.000
83	G	99	ALA	0	0.015	0.016	20.974	0.145	0.145	0.000	0.000	0.000	0.000
84	G	100	THR	0	-0.049	-0.023	16.039	-0.042	-0.042	0.000	0.000	0.000	0.000
85	G	101	LYS	1	0.834	0.904	17.177	-17.152	-17.152	0.000	0.000	0.000	0.000
86	G	102	ASP	-1	-0.933	-0.966	18.217	15.436	15.436	0.000	0.000	0.000	0.000
87	G	103	GLY	0	-0.030	-0.016	19.724	-0.291	-0.291	0.000	0.000	0.000	0.000
88	G	104	PHE	0	0.013	0.001	20.514	-0.649	-0.649	0.000	0.000	0.000	0.000
89	G	105	LEU	0	-0.011	0.011	20.817	-0.697	-0.697	0.000	0.000	0.000	0.000
90	G	106	LYS	1	0.869	0.946	21.870	-10.799	-10.799	0.000	0.000	0.000	0.000
91	G	107	GLU	-1	-0.787	-0.867	23.001	12.243	12.243	0.000	0.000	0.000	0.000
92	G	108	VAL	0	-0.013	0.003	23.497	-0.390	-0.390	0.000	0.000	0.000	0.000
93	G	109	SER	0	-0.004	-0.036	24.588	0.617	0.617	0.000	0.000	0.000	0.000
94	G	110	LEU	0	-0.093	-0.034	27.235	-0.264	-0.264	0.000	0.000	0.000	0.000
95	G	111	VAL	0	0.012	-0.002	29.340	0.019	0.019	0.000	0.000	0.000	0.000
96	G	112	ILE	0	-0.010	-0.004	32.683	-0.143	-0.143	0.000	0.000	0.000	0.000
97	G	113	THR	0	-0.022	-0.021	35.521	0.048	0.048	0.000	0.000	0.000	0.000
98	G	114	ASN	0	0.032	0.009	39.059	-0.016	-0.016	0.000	0.000	0.000	0.000
99	G	115	ASN	0	-0.036	-0.030	42.640	-0.185	-0.185	0.000	0.000	0.000	0.000
100	G	116	GLU	-1	-0.990	-0.946	40.280	7.949	7.949	0.000	0.000	0.000	0.000
101	G	117	GLY	0	0.077	0.002	40.201	-0.140	-0.140	0.000	0.000	0.000	0.000
102	G	118	ASP	-1	-0.857	-0.908	41.020	7.415	7.415	0.000	0.000	0.000	0.000
103	G	119	LEU	0	0.020	-0.004	39.158	0.249	0.249	0.000	0.000	0.000	0.000
104	G	120	GLU	-1	-0.914	-0.949	38.110	7.913	7.913	0.000	0.000	0.000	0.000
105	G	121	ALA	0	-0.050	-0.029	35.319	-0.070	-0.070	0.000	0.000	0.000	0.000
106	G	122	ILE	0	-0.002	0.002	37.324	-0.035	-0.035	0.000	0.000	0.000	0.000
107	G	123	GLU	-1	-0.755	-0.850	32.419	9.632	9.632	0.000	0.000	0.000	0.000
108	G	124	VAL	0	-0.016	-0.006	29.006	0.041	0.041	0.000	0.000	0.000	0.000
109	G	125	PHE	0	-0.038	-0.009	26.061	0.336	0.336	0.000	0.000	0.000	0.000
110	G	126	SER	0	0.071	0.039	25.138	0.044	0.044	0.000	0.000	0.000	0.000
111	G	127	MET	0	-0.078	-0.040	17.905	0.482	0.482	0.000	0.000	0.000	0.000
112	G	128	LYS	1	0.876	0.951	21.255	-12.509	-12.509	0.000	0.000	0.000	0.000
113	G	129	PHE	0	0.013	-0.019	16.861	1.139	1.139	0.000	0.000	0.000	0.000
114	G	130	ILE	0	0.004	0.039	17.367	-0.826	-0.826	0.000	0.000	0.000	0.000
115	G	131	TYR	0	-0.025	-0.024	16.043	1.638	1.638	0.000	0.000	0.000	0.000
116	G	132	PHE	0	0.001	0.001	13.496	-0.280	-0.280	0.000	0.000	0.000	0.000
117	G	133	GLU	-1	-0.878	-0.936	15.686	16.048	16.048	0.000	0.000	0.000	0.000
118	G	134	ASN	0	0.004	-0.020	14.787	1.107	1.107	0.000	0.000	0.000	0.000
119	G	135	GLY	0	-0.051	-0.009	11.581	-0.410	-0.410	0.000	0.000	0.000	0.000
120	G	136	GLY	0	0.020	0.007	10.732	2.165	2.165	0.000	0.000	0.000	0.000
121	G	137	VAL	0	-0.030	-0.004	11.371	1.120	1.120	0.000	0.000	0.000	0.000
122	G	138	VAL	0	0.029	0.012	13.583	-0.562	-0.562	0.000	0.000	0.000	0.000
123	G	139	ALA	0	-0.002	0.000	17.165	0.313	0.313	0.000	0.000	0.000	0.000
124	G	140	ARG	1	0.880	0.942	18.031	-16.354	-16.354	0.000	0.000	0.000	0.000
125	G	141	LEU	0	-0.032	-0.025	20.794	0.121	0.121	0.000	0.000	0.000	0.000
126	G	142	SER	0	-0.048	-0.043	22.813	0.091	0.091	0.000	0.000	0.000	0.000
127	G	143	THR	0	-0.002	0.003	24.834	-0.081	-0.081	0.000	0.000	0.000	0.000
128	G	144	ASP	-1	-0.838	-0.903	28.593	9.533	9.533	0.000	0.000	0.000	0.000
129	G	145	LYS	1	0.838	0.897	31.773	-9.755	-9.755	0.000	0.000	0.000	0.000
130	G	146	ASN	0	-0.067	-0.048	34.693	-0.443	-0.443	0.000	0.000	0.000	0.000
131	G	147	GLY	0	-0.004	0.007	32.717	-0.145	-0.145	0.000	0.000	0.000	0.000
132	G	148	GLN	0	-0.047	-0.023	32.018	0.000	0.000	0.000	0.000	0.000	0.000
133	G	149	GLU	-1	-0.887	-0.955	26.124	12.429	12.429	0.000	0.000	0.000	0.000
134	G	150	ASP	-1	-0.759	-0.848	25.421	11.743	11.743	0.000	0.000	0.000	0.000
135	G	151	PRO	0	0.031	0.002	26.075	0.372	0.372	0.000	0.000	0.000	0.000
136	G	152	HIS	0	-0.039	-0.023	20.864	-0.234	-0.234	0.000	0.000	0.000	0.000
137	G	153	PHE	0	0.001	-0.020	21.056	1.023	1.023	0.000	0.000	0.000	0.000
138	G	154	ALA	0	0.069	0.033	20.712	0.845	0.845	0.000	0.000	0.000	0.000
139	G	155	LYS	1	0.875	0.930	18.552	-15.286	-15.286	0.000	0.000	0.000	0.000
140	G	156	LEU	0	-0.033	-0.029	15.887	0.984	0.984	0.000	0.000	0.000	0.000
141	G	157	ALA	0	0.003	0.012	15.885	1.487	1.487	0.000	0.000	0.000	0.000
142	G	158	GLN	0	-0.043	-0.017	16.970	0.091	0.091	0.000	0.000	0.000	0.000
143	G	159	LEU	0	-0.048	-0.005	12.871	0.670	0.670	0.000	0.000	0.000	0.000
144	G	160	VAL	0	0.017	-0.002	9.914	0.311	0.311	0.000	0.000	0.000	0.000
145	G	161	TYR	0	-0.094	-0.077	1.516	-24.117	-38.801	29.760	-11.085	-3.992	0.078
146	G	162	GLU	-1	-0.921	-0.962	6.879	29.848	29.848	0.000	0.000	0.000	0.000
147	G	163	GLY	0	-0.011	0.011	2.523	-2.802	-1.720	2.093	-1.740	-1.434	0.016
148	G	164	GLY	0	0.021	-0.005	1.859	-16.665	-22.291	13.245	-3.677	-3.942	0.034
149	G	165	ASP	-1	-0.821	-0.929	3.552	22.962	23.615	0.126	-0.258	-0.521	0.006
150	G	166	SER	0	-0.014	-0.005	5.687	-7.058	-7.058	0.000	0.000	0.000	0.000
151	G	167	VAL	0	0.016	0.020	5.740	-4.699	-4.699	0.000	0.000	0.000	0.000
152	G	168	ARG	1	0.738	0.843	7.815	-32.928	-32.928	0.000	0.000	0.000	0.000
153	G	169	ASP	-1	-0.822	-0.904	9.771	22.055	22.055	0.000	0.000	0.000	0.000
154	G	170	GLN	0	0.050	0.047	9.490	-2.391	-2.391	0.000	0.000	0.000	0.000
155	G	171	MET	0	0.000	0.026	12.265	-2.467	-2.467	0.000	0.000	0.000	0.000
156	G	172	VAL	0	-0.063	-0.045	14.080	-2.011	-2.011	0.000	0.000	0.000	0.000
157	G	173	THR	0	-0.053	-0.043	15.382	-1.622	-1.622	0.000	0.000	0.000	0.000
158	G	174	ILE	0	0.016	0.029	15.698	-1.179	-1.179	0.000	0.000	0.000	0.000
159	G	175	VAL	0	0.020	-0.001	18.399	-1.056	-1.056	0.000	0.000	0.000	0.000
160	G	176	ARG	1	0.884	0.936	18.744	-15.937	-15.937	0.000	0.000	0.000	0.000
161	G	177	SER	0	0.025	0.034	21.414	-0.998	-0.998	0.000	0.000	0.000	0.000
162	G	178	VAL	0	0.045	0.035	22.764	-0.649	-0.649	0.000	0.000	0.000	0.000
163	G	179	GLN	0	-0.032	-0.015	23.457	-0.508	-0.508	0.000	0.000	0.000	0.000
164	G	180	PHE	0	-0.002	0.007	25.870	-0.592	-0.592	0.000	0.000	0.000	0.000
165	G	181	LEU	0	0.035	0.010	26.389	-0.464	-0.464	0.000	0.000	0.000	0.000
166	G	182	CYS	0	-0.056	-0.025	28.211	-0.378	-0.378	0.000	0.000	0.000	0.000
167	G	183	THR	0	-0.093	-0.046	30.032	-0.374	-0.374	0.000	0.000	0.000	0.000
168	G	184	LYS	1	0.865	0.914	31.044	-9.784	-9.784	0.000	0.000	0.000	0.000
169	G	185	VAL	0	-0.016	0.005	30.671	-0.160	-0.160	0.000	0.000	0.000	0.000
170	G	186	LEU	0	-0.021	-0.014	30.445	-0.175	-0.175	0.000	0.000	0.000	0.000
171	G	187	GLU	-1	-0.896	-0.941	34.388	7.772	7.772	0.000	0.000	0.000	0.000
172	G	188	PRO	0	-0.076	-0.041	37.179	0.225	0.225	0.000	0.000	0.000	0.000
173	G	189	LEU	0	-0.002	0.002	34.902	-0.071	-0.071	0.000	0.000	0.000	0.000
174	G	190	PRO	0	0.011	0.004	39.035	-0.129	-0.129	0.000	0.000	0.000	0.000
175	G	191	GLU	-1	-0.970	-0.984	41.833	6.871	6.871	0.000	0.000	0.000	0.000
176	G	192	GLU	-1	-0.980	-0.980	43.768	6.807	6.807	0.000	0.000	0.000	0.000
177	G	193	PHE	0	-0.019	-0.015	36.384	0.166	0.166	0.000	0.000	0.000	0.000
178	G	194	THR	0	-0.006	0.003	38.218	-0.057	-0.057	0.000	0.000	0.000	0.000
179	G	195	ALA	0	-0.016	-0.007	33.652	0.132	0.132	0.000	0.000	0.000	0.000
180	G	196	ASN	0	0.018	0.021	33.759	0.076	0.076	0.000	0.000	0.000	0.000
181	G	197	PHE	0	-0.007	-0.010	26.669	0.219	0.219	0.000	0.000	0.000	0.000
182	G	198	ARG	1	0.836	0.910	30.125	-9.126	-9.126	0.000	0.000	0.000	0.000
183	G	199	LEU	0	-0.020	-0.013	26.700	0.389	0.389	0.000	0.000	0.000	0.000
184	G	200	GLU	-1	-0.808	-0.891	27.353	10.208	10.208	0.000	0.000	0.000	0.000
185	G	201	TYR	0	0.024	0.013	26.675	0.647	0.647	0.000	0.000	0.000	0.000
186	G	202	THR	0	-0.018	-0.021	23.194	-0.376	-0.376	0.000	0.000	0.000	0.000
187	G	203	ASN	0	-0.017	-0.025	26.645	-0.416	-0.416	0.000	0.000	0.000	0.000
188	G	204	ASP	-1	-0.879	-0.930	23.924	13.036	13.036	0.000	0.000	0.000	0.000
189	G	205	ALA	0	-0.044	-0.011	26.860	-0.084	-0.084	0.000	0.000	0.000	0.000
190	G	206	PRO	0	-0.008	0.001	28.044	-0.429	-0.429	0.000	0.000	0.000	0.000
191	G	207	SER	0	0.012	0.000	31.273	0.068	0.068	0.000	0.000	0.000	0.000
192	G	208	ASN	0	-0.068	-0.043	31.889	0.096	0.096	0.000	0.000	0.000	0.000
193	G	209	PHE	0	0.008	0.014	25.479	0.040	0.040	0.000	0.000	0.000	0.000
194	G	210	ARG	1	0.865	0.891	30.662	-9.360	-9.360	0.000	0.000	0.000	0.000
195	G	211	ILE	0	-0.035	-0.007	25.896	0.219	0.219	0.000	0.000	0.000	0.000
196	G	212	ASP	-1	-0.869	-0.936	29.170	10.000	10.000	0.000	0.000	0.000	0.000
197	G	213	GLY	0	-0.063	-0.049	29.974	0.306	0.306	0.000	0.000	0.000	0.000
198	G	214	PHE	0	-0.051	-0.036	27.831	-0.046	-0.046	0.000	0.000	0.000	0.000
199	G	215	GLU	-1	-0.936	-0.957	32.580	8.375	8.375	0.000	0.000	0.000	0.000
200	G	216	ASP	-1	-0.832	-0.884	35.150	9.219	9.219	0.000	0.000	0.000	0.000
201	G	217	SER	0	0.025	-0.007	35.855	-0.357	-0.357	0.000	0.000	0.000	0.000
202	G	218	SER	0	-0.060	-0.020	36.336	0.206	0.206	0.000	0.000	0.000	0.000
203	G	219	THR	0	-0.046	-0.018	37.854	-0.018	-0.018	0.000	0.000	0.000	0.000
204	G	220	PHE	0	0.035	0.021	28.550	0.093	0.093	0.000	0.000	0.000	0.000
205	G	221	TYR	0	-0.047	-0.056	28.815	-0.153	-0.153	0.000	0.000	0.000	0.000
206	G	222	THR	0	0.002	-0.004	35.093	0.120	0.120	0.000	0.000	0.000	0.000
207	G	223	LEU	0	-0.029	-0.016	32.043	0.044	0.044	0.000	0.000	0.000	0.000
208	G	224	PRO	0	0.076	0.044	36.748	-0.055	-0.055	0.000	0.000	0.000	0.000
209	G	225	ASP	-1	-0.926	-0.967	38.317	7.898	7.898	0.000	0.000	0.000	0.000
210	G	226	ASP	-1	-0.960	-0.974	39.326	7.825	7.825	0.000	0.000	0.000	0.000
211	G	227	ILE	0	-0.053	-0.007	34.383	0.125	0.125	0.000	0.000	0.000	0.000
212	G	228	GLN	0	-0.029	-0.014	34.663	0.257	0.257	0.000	0.000	0.000	0.000
213	G	229	SER	0	0.028	-0.006	29.363	0.108	0.108	0.000	0.000	0.000	0.000
214	G	230	ALA	0	0.013	0.003	27.738	-0.040	-0.040	0.000	0.000	0.000	0.000
215	G	231	THR	0	-0.032	-0.012	21.517	0.366	0.366	0.000	0.000	0.000	0.000
216	G	232	ILE	0	-0.044	-0.015	20.615	0.135	0.135	0.000	0.000	0.000	0.000
217	G	233	GLY	0	-0.001	-0.031	18.333	0.387	0.387	0.000	0.000	0.000	0.000
218	G	234	HIS	0	-0.006	0.010	13.636	-1.495	-1.495	0.000	0.000	0.000	0.000
219	G	235	LEU	0	-0.055	-0.034	12.198	1.001	1.001	0.000	0.000	0.000	0.000
220	G	236	ARG	1	0.865	0.927	9.185	-30.263	-30.263	0.000	0.000	0.000	0.000
221	G	237	PRO	0	-0.020	-0.003	6.776	4.670	4.670	0.000	0.000	0.000	0.000
222	G	238	GLY	0	0.024	0.008	6.521	-1.498	-1.498	0.000	0.000	0.000	0.000
223	G	239	CYS	0	-0.065	-0.040	7.067	-3.331	-3.331	0.000	0.000	0.000	0.000
224	G	240	HIS	0	0.022	0.041	10.535	-0.741	-0.741	0.000	0.000	0.000	0.000
225	G	241	ALA	0	0.023	0.012	11.532	1.973	1.973	0.000	0.000	0.000	0.000
226	G	242	ALA	0	0.011	0.001	14.066	-1.254	-1.254	0.000	0.000	0.000	0.000
227	G	243	ASN	0	0.034	0.030	16.263	1.272	1.272	0.000	0.000	0.000	0.000
228	G	244	MET	0	-0.020	-0.001	19.002	-0.351	-0.351	0.000	0.000	0.000	0.000
229	G	245	GLU	-1	-0.855	-0.939	21.168	12.920	12.920	0.000	0.000	0.000	0.000
230	G	246	CYS	0	-0.042	-0.019	24.626	-0.179	-0.179	0.000	0.000	0.000	0.000
231	G	247	TRP	0	0.067	0.023	26.807	0.076	0.076	0.000	0.000	0.000	0.000
232	G	248	SER	0	-0.017	-0.043	31.225	-0.134	-0.134	0.000	0.000	0.000	0.000
233	G	249	MET	0	0.044	0.038	34.377	-0.075	-0.075	0.000	0.000	0.000	0.000
234	G	250	LEU	0	0.002	0.014	36.597	-0.172	-0.172	0.000	0.000	0.000	0.000
235	G	251	MET	0	-0.061	-0.004	30.246	0.179	0.179	0.000	0.000	0.000	0.000
236	G	252	SER	0	-0.007	0.003	35.579	-0.201	-0.201	0.000	0.000	0.000	0.000

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