FMO DATABASE

FMODB ID: K98L3

Calculation Name: 3G67-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3G67

Chain ID: A

ChEMBL ID:

UniProt ID: Q7DFA3

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	213
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1717095.022613
FMO2-HF: Nuclear repulsion	1631978.40117
FMO2-HF: Total energy	-85116.621443
FMO2-MP2: Total energy	-85363.303863

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:41:ARG)

Summations of interaction energy for fragment #1(A:41:ARG)

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.
-180.772	-178.176	21.097	-12.053	-11.639	-0.137

Interaction energy analysis for fragmet #1(A:41:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.872 / 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	43	GLU	-1	-0.823	-0.921	2.679	-28.799	-26.233	0.116	-0.925	-1.757	-0.003
4	A	44	GLU	-1	-0.777	-0.848	1.727	-127.042	-127.591	20.964	-11.034	-9.380	-0.134
5	A	45	VAL	0	-0.041	-0.025	3.252	2.386	2.884	0.018	-0.094	-0.422	0.000
6	A	46	LYS	1	0.873	0.949	5.956	27.736	27.736	0.000	0.000	0.000	0.000
7	A	47	GLU	-1	-0.905	-0.956	7.892	-25.089	-25.089	0.000	0.000	0.000	0.000
8	A	48	ARG	1	0.823	0.903	4.483	47.462	47.543	-0.001	0.000	-0.080	0.000
9	A	49	PHE	0	-0.005	-0.013	9.659	2.038	2.038	0.000	0.000	0.000	0.000
10	A	50	VAL	0	0.057	0.049	12.145	1.698	1.698	0.000	0.000	0.000	0.000
11	A	51	ASN	0	-0.008	0.001	13.654	2.576	2.576	0.000	0.000	0.000	0.000
12	A	52	LEU	0	-0.015	-0.017	11.994	1.031	1.031	0.000	0.000	0.000	0.000
13	A	53	ASN	0	0.016	-0.001	15.865	1.357	1.357	0.000	0.000	0.000	0.000
14	A	54	ARG	1	0.833	0.911	17.845	16.275	16.275	0.000	0.000	0.000	0.000
15	A	55	LEU	0	-0.027	-0.016	17.393	0.687	0.687	0.000	0.000	0.000	0.000
16	A	56	PHE	0	-0.023	-0.011	19.731	0.701	0.701	0.000	0.000	0.000	0.000
17	A	57	GLN	0	-0.004	-0.021	21.442	1.203	1.203	0.000	0.000	0.000	0.000
18	A	58	GLU	-1	-0.879	-0.924	23.723	-12.858	-12.858	0.000	0.000	0.000	0.000
19	A	59	LEU	0	-0.025	-0.010	22.971	0.527	0.527	0.000	0.000	0.000	0.000
20	A	60	VAL	0	0.003	0.012	25.289	0.557	0.557	0.000	0.000	0.000	0.000
21	A	61	GLY	0	0.010	0.002	27.749	0.477	0.477	0.000	0.000	0.000	0.000
22	A	62	ASP	-1	-0.942	-0.972	29.215	-9.657	-9.657	0.000	0.000	0.000	0.000
23	A	63	PHE	0	-0.021	-0.017	30.230	0.442	0.442	0.000	0.000	0.000	0.000
24	A	64	GLN	0	-0.015	-0.031	31.131	0.611	0.611	0.000	0.000	0.000	0.000
25	A	65	ALA	0	0.017	0.030	33.847	0.345	0.345	0.000	0.000	0.000	0.000
26	A	66	LYS	1	0.921	0.956	35.034	8.772	8.772	0.000	0.000	0.000	0.000
27	A	67	SER	0	0.005	-0.006	35.637	0.381	0.381	0.000	0.000	0.000	0.000
28	A	68	ASP	-1	-0.810	-0.909	37.460	-7.988	-7.988	0.000	0.000	0.000	0.000
29	A	69	GLN	0	-0.061	-0.024	39.722	0.199	0.199	0.000	0.000	0.000	0.000
30	A	70	LEU	0	-0.033	-0.008	38.510	0.223	0.223	0.000	0.000	0.000	0.000
31	A	71	VAL	0	0.031	0.015	41.146	0.213	0.213	0.000	0.000	0.000	0.000
32	A	72	SER	0	-0.057	-0.031	43.563	0.216	0.216	0.000	0.000	0.000	0.000
33	A	73	VAL	0	0.017	0.003	45.468	0.177	0.177	0.000	0.000	0.000	0.000
34	A	74	ILE	0	-0.039	-0.016	43.422	0.158	0.158	0.000	0.000	0.000	0.000
35	A	75	GLN	0	0.025	0.005	47.277	0.122	0.122	0.000	0.000	0.000	0.000
36	A	76	ASP	-1	-0.952	-0.962	49.634	-5.954	-5.954	0.000	0.000	0.000	0.000
37	A	77	MET	0	0.006	-0.006	50.355	0.204	0.204	0.000	0.000	0.000	0.000
38	A	78	GLU	-1	-0.803	-0.892	49.757	-6.415	-6.415	0.000	0.000	0.000	0.000
39	A	79	LYS	1	0.840	0.931	53.248	5.626	5.626	0.000	0.000	0.000	0.000
40	A	80	ILE	0	0.009	-0.003	55.249	0.151	0.151	0.000	0.000	0.000	0.000
41	A	81	SER	0	0.005	-0.010	55.090	0.096	0.096	0.000	0.000	0.000	0.000
42	A	82	GLU	-1	-0.918	-0.953	57.142	-5.405	-5.405	0.000	0.000	0.000	0.000
43	A	83	ASN	0	0.043	0.015	59.443	0.089	0.089	0.000	0.000	0.000	0.000
44	A	84	ILE	0	0.070	0.041	58.266	0.096	0.096	0.000	0.000	0.000	0.000
45	A	85	MET	0	-0.065	-0.023	58.554	0.090	0.090	0.000	0.000	0.000	0.000
46	A	86	GLU	-1	-0.941	-0.964	62.672	-4.938	-4.938	0.000	0.000	0.000	0.000
47	A	87	GLU	-1	-0.942	-0.972	63.826	-4.993	-4.993	0.000	0.000	0.000	0.000
48	A	88	LEU	0	-0.067	-0.036	62.070	0.096	0.096	0.000	0.000	0.000	0.000
49	A	89	LYS	1	0.879	0.928	63.656	5.163	5.163	0.000	0.000	0.000	0.000
50	A	90	LYS	1	0.899	0.962	68.605	4.459	4.459	0.000	0.000	0.000	0.000
51	A	91	SER	0	-0.010	-0.020	69.009	0.099	0.099	0.000	0.000	0.000	0.000
52	A	92	GLY	0	0.000	0.007	70.581	0.052	0.052	0.000	0.000	0.000	0.000
53	A	93	THR	0	0.014	0.008	71.938	0.069	0.069	0.000	0.000	0.000	0.000
54	A	94	ASN	0	-0.002	-0.002	74.180	0.080	0.080	0.000	0.000	0.000	0.000
55	A	95	VAL	0	0.002	-0.005	73.112	0.066	0.066	0.000	0.000	0.000	0.000
56	A	96	ASP	-1	-0.867	-0.927	75.692	-4.270	-4.270	0.000	0.000	0.000	0.000
57	A	97	GLN	0	-0.065	-0.041	77.963	0.026	0.026	0.000	0.000	0.000	0.000
58	A	98	ILE	0	-0.015	-0.006	77.261	0.068	0.068	0.000	0.000	0.000	0.000
59	A	99	VAL	0	-0.004	0.007	78.377	0.052	0.052	0.000	0.000	0.000	0.000
60	A	100	GLU	-1	-0.807	-0.901	81.198	-3.824	-3.824	0.000	0.000	0.000	0.000
61	A	101	ARG	1	0.857	0.903	83.702	3.805	3.805	0.000	0.000	0.000	0.000
62	A	102	VAL	0	0.015	0.016	82.847	0.051	0.051	0.000	0.000	0.000	0.000
63	A	103	LYS	1	0.811	0.906	84.720	3.881	3.881	0.000	0.000	0.000	0.000
64	A	104	GLU	-1	-0.863	-0.901	87.677	-3.609	-3.609	0.000	0.000	0.000	0.000
65	A	105	ALA	0	0.010	-0.002	88.196	0.049	0.049	0.000	0.000	0.000	0.000
66	A	106	SER	0	-0.014	-0.029	88.510	0.033	0.033	0.000	0.000	0.000	0.000
67	A	107	SER	0	-0.011	-0.003	91.109	0.043	0.043	0.000	0.000	0.000	0.000
68	A	108	GLN	0	-0.004	-0.006	92.103	0.010	0.010	0.000	0.000	0.000	0.000
69	A	109	ILE	0	0.005	0.017	92.386	0.046	0.046	0.000	0.000	0.000	0.000
70	A	110	GLY	0	0.025	0.007	95.390	0.038	0.038	0.000	0.000	0.000	0.000
71	A	111	GLU	-1	-0.931	-0.963	97.270	-3.253	-3.253	0.000	0.000	0.000	0.000
72	A	112	THR	0	-0.027	-0.003	98.209	0.051	0.051	0.000	0.000	0.000	0.000
73	A	113	LEU	0	0.000	-0.003	97.708	0.041	0.041	0.000	0.000	0.000	0.000
74	A	114	GLU	-1	-0.997	-0.984	100.856	-3.071	-3.071	0.000	0.000	0.000	0.000
75	A	115	ASN	0	0.050	0.008	103.156	0.064	0.064	0.000	0.000	0.000	0.000
76	A	116	ILE	0	-0.037	-0.018	102.358	0.040	0.040	0.000	0.000	0.000	0.000
77	A	117	ARG	1	0.954	0.975	101.792	3.204	3.204	0.000	0.000	0.000	0.000
78	A	118	SER	0	-0.045	-0.012	106.794	0.049	0.049	0.000	0.000	0.000	0.000
79	A	119	ILE	0	0.008	-0.009	106.846	0.041	0.041	0.000	0.000	0.000	0.000
80	A	120	GLU	-1	-0.881	-0.937	106.970	-3.031	-3.031	0.000	0.000	0.000	0.000
81	A	121	LYS	1	0.920	0.971	110.818	2.890	2.890	0.000	0.000	0.000	0.000
82	A	122	LEU	0	-0.033	-0.028	112.360	0.041	0.041	0.000	0.000	0.000	0.000
83	A	123	ILE	0	0.032	0.014	112.316	0.035	0.035	0.000	0.000	0.000	0.000
84	A	124	GLN	0	-0.013	-0.011	112.594	0.043	0.043	0.000	0.000	0.000	0.000
85	A	125	ASN	0	-0.012	-0.004	116.836	0.050	0.050	0.000	0.000	0.000	0.000
86	A	126	ILE	0	0.053	0.025	116.699	0.031	0.031	0.000	0.000	0.000	0.000
87	A	127	MET	0	0.011	0.008	116.162	0.023	0.023	0.000	0.000	0.000	0.000
88	A	128	ARG	1	0.811	0.894	120.304	2.654	2.654	0.000	0.000	0.000	0.000
89	A	129	ILE	0	0.023	0.014	122.413	0.026	0.026	0.000	0.000	0.000	0.000
90	A	130	ALA	0	0.036	0.030	122.916	0.027	0.027	0.000	0.000	0.000	0.000
91	A	131	ARG	1	0.914	0.957	119.293	2.729	2.729	0.000	0.000	0.000	0.000
92	A	132	GLU	-1	-0.879	-0.935	126.236	-2.548	-2.548	0.000	0.000	0.000	0.000
93	A	133	THR	0	-0.001	-0.008	127.810	0.028	0.028	0.000	0.000	0.000	0.000
94	A	134	ASN	0	0.021	0.014	128.083	0.024	0.024	0.000	0.000	0.000	0.000
95	A	135	ILE	0	0.001	-0.005	130.079	0.020	0.020	0.000	0.000	0.000	0.000
96	A	136	LEU	0	-0.018	0.004	132.314	0.026	0.026	0.000	0.000	0.000	0.000
97	A	137	ALA	0	0.014	0.010	132.658	0.022	0.022	0.000	0.000	0.000	0.000
98	A	138	LEU	0	-0.007	-0.006	133.695	0.017	0.017	0.000	0.000	0.000	0.000
99	A	139	ASN	0	-0.024	-0.031	135.674	0.024	0.024	0.000	0.000	0.000	0.000
100	A	140	ALA	0	0.007	0.019	137.707	0.022	0.022	0.000	0.000	0.000	0.000
101	A	141	THR	0	-0.027	-0.019	136.961	0.021	0.021	0.000	0.000	0.000	0.000
102	A	142	ILE	0	-0.001	0.005	139.149	0.022	0.022	0.000	0.000	0.000	0.000
103	A	143	GLU	-1	-0.790	-0.886	142.128	-2.238	-2.238	0.000	0.000	0.000	0.000
104	A	144	ALA	0	-0.040	-0.006	142.631	0.019	0.019	0.000	0.000	0.000	0.000
105	A	145	ALA	0	-0.057	-0.049	143.457	0.018	0.018	0.000	0.000	0.000	0.000
106	A	146	ARG	1	0.789	0.875	145.381	2.260	2.260	0.000	0.000	0.000	0.000
107	A	147	ALA	0	-0.025	0.008	147.720	0.018	0.018	0.000	0.000	0.000	0.000
108	A	148	GLY	0	0.057	0.036	148.887	0.019	0.019	0.000	0.000	0.000	0.000
109	A	149	GLU	-1	-0.924	-0.978	148.648	-2.177	-2.177	0.000	0.000	0.000	0.000
110	A	150	ALA	0	0.029	0.012	148.589	-0.016	-0.016	0.000	0.000	0.000	0.000
111	A	151	GLY	0	0.010	0.012	146.075	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	152	LYS	1	0.872	0.924	144.142	2.222	2.222	0.000	0.000	0.000	0.000
113	A	153	GLY	0	0.043	0.020	142.336	-0.017	-0.017	0.000	0.000	0.000	0.000
114	A	154	PHE	0	-0.004	-0.015	140.815	-0.019	-0.019	0.000	0.000	0.000	0.000
115	A	155	MET	0	-0.016	0.010	139.483	-0.016	-0.016	0.000	0.000	0.000	0.000
116	A	156	ILE	0	0.012	0.009	136.873	-0.020	-0.020	0.000	0.000	0.000	0.000
117	A	157	VAL	0	0.009	0.015	135.433	-0.021	-0.021	0.000	0.000	0.000	0.000
118	A	158	ALA	0	0.000	0.006	134.656	-0.022	-0.022	0.000	0.000	0.000	0.000
119	A	159	ASN	0	-0.012	-0.022	134.117	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	160	GLU	-1	-0.834	-0.905	129.068	-2.557	-2.557	0.000	0.000	0.000	0.000
121	A	161	VAL	0	0.005	0.003	130.008	-0.025	-0.025	0.000	0.000	0.000	0.000
122	A	162	GLN	0	0.001	0.016	129.337	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	163	ASN	0	-0.003	-0.009	127.688	-0.025	-0.025	0.000	0.000	0.000	0.000
124	A	164	LEU	0	0.022	0.016	125.788	-0.028	-0.028	0.000	0.000	0.000	0.000
125	A	165	SER	0	-0.046	-0.032	124.597	-0.026	-0.026	0.000	0.000	0.000	0.000
126	A	166	ASN	0	-0.081	-0.046	123.830	-0.041	-0.041	0.000	0.000	0.000	0.000
127	A	167	GLU	-1	-0.855	-0.920	120.424	-2.741	-2.741	0.000	0.000	0.000	0.000
128	A	168	THR	0	-0.044	-0.025	120.067	-0.031	-0.031	0.000	0.000	0.000	0.000
129	A	169	ASN	0	-0.109	-0.066	118.906	-0.040	-0.040	0.000	0.000	0.000	0.000
130	A	170	GLU	-1	-0.805	-0.900	115.904	-2.867	-2.867	0.000	0.000	0.000	0.000
131	A	171	VAL	0	0.081	0.044	114.956	-0.033	-0.033	0.000	0.000	0.000	0.000
132	A	172	THR	0	-0.044	-0.038	114.045	-0.034	-0.034	0.000	0.000	0.000	0.000
133	A	173	LYS	1	0.840	0.924	113.372	2.807	2.807	0.000	0.000	0.000	0.000
134	A	174	GLN	0	-0.047	-0.024	110.789	-0.058	-0.058	0.000	0.000	0.000	0.000
135	A	175	ILE	0	-0.008	-0.005	109.308	-0.035	-0.035	0.000	0.000	0.000	0.000
136	A	176	VAL	0	-0.017	-0.005	108.686	-0.028	-0.028	0.000	0.000	0.000	0.000
137	A	177	GLU	-1	-0.806	-0.879	104.873	-3.144	-3.144	0.000	0.000	0.000	0.000
138	A	178	LYS	1	0.851	0.908	103.444	3.110	3.110	0.000	0.000	0.000	0.000
139	A	179	ALA	0	-0.002	-0.008	103.842	-0.036	-0.036	0.000	0.000	0.000	0.000
140	A	180	ARG	1	0.823	0.882	100.984	3.159	3.159	0.000	0.000	0.000	0.000
141	A	181	GLU	-1	-0.832	-0.902	100.654	-3.243	-3.243	0.000	0.000	0.000	0.000
142	A	182	ILE	0	0.002	0.011	99.169	-0.045	-0.045	0.000	0.000	0.000	0.000
143	A	183	LEU	0	-0.012	0.018	98.537	-0.047	-0.047	0.000	0.000	0.000	0.000
144	A	184	GLU	-1	-0.851	-0.915	96.565	-3.385	-3.385	0.000	0.000	0.000	0.000
145	A	185	SER	0	-0.046	-0.018	94.880	-0.062	-0.062	0.000	0.000	0.000	0.000
146	A	186	SER	0	0.014	-0.018	93.856	-0.043	-0.043	0.000	0.000	0.000	0.000
147	A	187	GLN	0	-0.062	-0.033	93.167	0.004	0.004	0.000	0.000	0.000	0.000
148	A	188	ARG	1	0.944	0.968	90.426	3.472	3.472	0.000	0.000	0.000	0.000
149	A	189	SER	0	-0.082	-0.054	89.620	-0.053	-0.053	0.000	0.000	0.000	0.000
150	A	190	LEU	0	0.011	-0.010	89.009	-0.043	-0.043	0.000	0.000	0.000	0.000
151	A	191	GLU	-1	-0.855	-0.906	87.749	-3.650	-3.650	0.000	0.000	0.000	0.000
152	A	192	ASN	0	-0.060	-0.023	84.634	-0.077	-0.077	0.000	0.000	0.000	0.000
153	A	193	LEU	0	0.012	-0.018	84.237	-0.059	-0.059	0.000	0.000	0.000	0.000
154	A	194	GLU	-1	-0.952	-0.955	84.205	-3.863	-3.863	0.000	0.000	0.000	0.000
155	A	195	PHE	0	0.015	-0.003	77.865	-0.067	-0.067	0.000	0.000	0.000	0.000
156	A	196	MET	0	-0.006	0.006	79.970	-0.049	-0.049	0.000	0.000	0.000	0.000
157	A	197	ALA	0	-0.012	-0.005	79.490	-0.065	-0.065	0.000	0.000	0.000	0.000
158	A	198	ASN	0	-0.021	-0.029	78.521	-0.074	-0.074	0.000	0.000	0.000	0.000
159	A	199	LEU	0	0.016	0.015	75.420	-0.076	-0.076	0.000	0.000	0.000	0.000
160	A	200	PHE	0	-0.017	-0.016	74.750	-0.079	-0.079	0.000	0.000	0.000	0.000
161	A	201	GLU	-1	-0.774	-0.855	74.890	-4.419	-4.419	0.000	0.000	0.000	0.000
162	A	202	THR	0	-0.053	-0.019	71.376	-0.081	-0.081	0.000	0.000	0.000	0.000
163	A	203	VAL	0	0.004	0.008	70.235	-0.090	-0.090	0.000	0.000	0.000	0.000
164	A	204	GLY	0	0.067	0.034	69.823	-0.070	-0.070	0.000	0.000	0.000	0.000
165	A	205	LYS	1	0.808	0.878	68.936	4.379	4.379	0.000	0.000	0.000	0.000
166	A	206	THR	0	-0.047	-0.036	65.230	-0.100	-0.100	0.000	0.000	0.000	0.000
167	A	207	LEU	0	0.018	0.012	65.232	-0.101	-0.101	0.000	0.000	0.000	0.000
168	A	208	GLN	0	0.069	0.038	65.563	-0.108	-0.108	0.000	0.000	0.000	0.000
169	A	209	ASN	0	-0.013	-0.011	62.857	-0.077	-0.077	0.000	0.000	0.000	0.000
170	A	210	MET	0	-0.010	0.005	60.947	-0.134	-0.134	0.000	0.000	0.000	0.000
171	A	211	VAL	0	-0.023	0.000	60.608	-0.089	-0.089	0.000	0.000	0.000	0.000
172	A	212	ARG	1	0.900	0.944	60.184	5.033	5.033	0.000	0.000	0.000	0.000
173	A	213	PHE	0	-0.002	0.003	53.168	-0.096	-0.096	0.000	0.000	0.000	0.000
174	A	214	MET	0	0.031	0.017	55.956	-0.129	-0.129	0.000	0.000	0.000	0.000
175	A	215	GLU	-1	-0.813	-0.908	56.313	-5.334	-5.334	0.000	0.000	0.000	0.000
176	A	216	ASN	0	-0.115	-0.070	54.181	-0.149	-0.149	0.000	0.000	0.000	0.000
177	A	217	ASN	0	-0.008	-0.013	51.509	-0.206	-0.206	0.000	0.000	0.000	0.000
178	A	218	VAL	0	0.036	0.018	51.382	-0.137	-0.137	0.000	0.000	0.000	0.000
179	A	219	LYS	1	0.953	0.983	51.524	5.850	5.850	0.000	0.000	0.000	0.000
180	A	220	LEU	0	0.037	0.031	45.719	-0.132	-0.132	0.000	0.000	0.000	0.000
181	A	221	LEU	0	-0.003	-0.003	46.873	-0.182	-0.182	0.000	0.000	0.000	0.000
182	A	222	GLN	0	0.003	0.000	46.872	-0.058	-0.058	0.000	0.000	0.000	0.000
183	A	223	GLU	-1	-1.017	-1.003	44.404	-7.193	-7.193	0.000	0.000	0.000	0.000
184	A	224	VAL	0	-0.021	-0.019	41.661	-0.215	-0.215	0.000	0.000	0.000	0.000
185	A	225	ARG	1	0.802	0.888	41.999	6.623	6.623	0.000	0.000	0.000	0.000
186	A	226	ASN	0	0.057	0.020	42.412	-0.130	-0.130	0.000	0.000	0.000	0.000
187	A	227	SER	0	-0.024	0.006	39.249	-0.244	-0.244	0.000	0.000	0.000	0.000
188	A	228	LEU	0	-0.011	0.002	37.380	-0.284	-0.284	0.000	0.000	0.000	0.000
189	A	229	ASP	-1	-0.898	-0.966	37.925	-7.796	-7.796	0.000	0.000	0.000	0.000
190	A	230	THR	0	0.024	-0.003	38.158	-0.230	-0.230	0.000	0.000	0.000	0.000
191	A	231	SER	0	-0.041	-0.030	34.115	-0.306	-0.306	0.000	0.000	0.000	0.000
192	A	232	LYS	1	0.849	0.948	33.317	7.821	7.821	0.000	0.000	0.000	0.000
193	A	233	GLU	-1	-0.909	-0.942	33.325	-8.464	-8.464	0.000	0.000	0.000	0.000
194	A	234	SER	0	-0.042	-0.029	32.159	-0.327	-0.327	0.000	0.000	0.000	0.000
195	A	235	LEU	0	-0.013	-0.001	27.388	-0.387	-0.387	0.000	0.000	0.000	0.000
196	A	236	SER	0	0.023	0.029	28.364	-0.414	-0.414	0.000	0.000	0.000	0.000
197	A	237	GLU	-1	-0.927	-0.960	28.798	-10.285	-10.285	0.000	0.000	0.000	0.000
198	A	238	LYS	1	0.936	0.960	26.153	10.152	10.152	0.000	0.000	0.000	0.000
199	A	239	SER	0	-0.051	-0.042	24.246	-0.532	-0.532	0.000	0.000	0.000	0.000
200	A	240	ALA	0	0.052	0.028	23.809	-0.530	-0.530	0.000	0.000	0.000	0.000
201	A	241	GLU	-1	-0.960	-0.967	23.099	-12.563	-12.563	0.000	0.000	0.000	0.000
202	A	242	ILE	0	-0.035	-0.027	19.396	-0.556	-0.556	0.000	0.000	0.000	0.000
203	A	243	ASP	-1	-0.848	-0.898	19.378	-14.628	-14.628	0.000	0.000	0.000	0.000
204	A	244	SER	0	-0.016	-0.016	20.246	-0.280	-0.280	0.000	0.000	0.000	0.000
205	A	245	ALA	0	-0.013	-0.012	18.312	-0.331	-0.331	0.000	0.000	0.000	0.000
206	A	246	THR	0	-0.050	-0.033	14.832	-1.318	-1.318	0.000	0.000	0.000	0.000
207	A	247	LYS	1	0.853	0.923	15.572	14.094	14.094	0.000	0.000	0.000	0.000
208	A	248	VAL	0	0.015	0.003	16.795	-0.101	-0.101	0.000	0.000	0.000	0.000
209	A	249	LEU	0	-0.038	-0.016	12.304	-0.547	-0.547	0.000	0.000	0.000	0.000
210	A	250	GLU	-1	-0.897	-0.937	12.036	-17.546	-17.546	0.000	0.000	0.000	0.000
211	A	251	GLU	-1	-0.933	-0.960	12.329	-14.264	-14.264	0.000	0.000	0.000	0.000
212	A	252	THR	0	-0.076	-0.025	12.839	0.139	0.139	0.000	0.000	0.000	0.000
213	A	253	ALA	0	-0.015	-0.006	7.951	-2.135	-2.135	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:41:ARG)