FMO DATABASE

FMODB ID: 496VN

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	OptAll
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	-1721129.312936
FMO2-HF: Nuclear repulsion	1636011.92678
FMO2-HF: Total energy	-85117.386155
FMO2-MP2: Total energy	-85363.9903

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.
-183.244	-187.312	28.107	-12.903	-11.138	-0.145

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 : 0.857 / q_NPA : 0.889

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	-0.776	-0.875	3.608	-28.096	-26.443	-0.004	-0.619	-1.030	0.000
4	A	44	GLU	-1	-0.727	-0.816	1.724	-129.471	-135.739	28.103	-12.206	-9.630	-0.145
5	A	45	VAL	0	-0.048	-0.028	3.376	0.721	1.156	0.009	-0.073	-0.372	0.000
6	A	46	LYS	1	0.820	0.913	5.982	27.514	27.514	0.000	0.000	0.000	0.000
7	A	47	GLU	-1	-0.913	-0.960	8.417	-26.620	-26.620	0.000	0.000	0.000	0.000
8	A	48	ARG	1	0.790	0.879	3.860	50.830	50.942	-0.001	-0.005	-0.106	0.000
9	A	49	PHE	0	0.015	0.001	9.784	2.143	2.143	0.000	0.000	0.000	0.000
10	A	50	VAL	0	0.059	0.035	12.199	1.775	1.775	0.000	0.000	0.000	0.000
11	A	51	ASN	0	0.006	0.005	13.696	2.696	2.696	0.000	0.000	0.000	0.000
12	A	52	LEU	0	-0.025	-0.018	11.725	0.979	0.979	0.000	0.000	0.000	0.000
13	A	53	ASN	0	0.009	-0.005	15.625	1.444	1.444	0.000	0.000	0.000	0.000
14	A	54	ARG	1	0.798	0.894	17.974	16.432	16.432	0.000	0.000	0.000	0.000
15	A	55	LEU	0	-0.020	-0.010	17.030	0.703	0.703	0.000	0.000	0.000	0.000
16	A	56	PHE	0	-0.009	-0.001	19.733	0.734	0.734	0.000	0.000	0.000	0.000
17	A	57	GLN	0	0.012	-0.014	21.422	1.233	1.233	0.000	0.000	0.000	0.000
18	A	58	GLU	-1	-0.860	-0.914	23.315	-13.019	-13.019	0.000	0.000	0.000	0.000
19	A	59	LEU	0	-0.033	-0.022	23.113	0.550	0.550	0.000	0.000	0.000	0.000
20	A	60	VAL	0	-0.009	0.001	25.141	0.530	0.530	0.000	0.000	0.000	0.000
21	A	61	GLY	0	0.006	0.002	27.453	0.477	0.477	0.000	0.000	0.000	0.000
22	A	62	ASP	-1	-0.964	-0.979	29.108	-9.682	-9.682	0.000	0.000	0.000	0.000
23	A	63	PHE	0	0.005	0.000	29.921	0.432	0.432	0.000	0.000	0.000	0.000
24	A	64	GLN	0	-0.027	-0.028	30.874	0.637	0.637	0.000	0.000	0.000	0.000
25	A	65	ALA	0	0.028	0.021	33.515	0.352	0.352	0.000	0.000	0.000	0.000
26	A	66	LYS	1	0.915	0.960	34.632	8.923	8.923	0.000	0.000	0.000	0.000
27	A	67	SER	0	0.041	0.014	35.381	0.381	0.381	0.000	0.000	0.000	0.000
28	A	68	ASP	-1	-0.822	-0.913	37.188	-8.010	-8.010	0.000	0.000	0.000	0.000
29	A	69	GLN	0	-0.070	-0.029	39.260	0.184	0.184	0.000	0.000	0.000	0.000
30	A	70	LEU	0	-0.034	-0.020	37.945	0.231	0.231	0.000	0.000	0.000	0.000
31	A	71	VAL	0	0.012	0.008	40.748	0.217	0.217	0.000	0.000	0.000	0.000
32	A	72	SER	0	-0.050	-0.028	43.134	0.225	0.225	0.000	0.000	0.000	0.000
33	A	73	VAL	0	0.001	-0.007	44.996	0.186	0.186	0.000	0.000	0.000	0.000
34	A	74	ILE	0	-0.033	-0.011	43.271	0.165	0.165	0.000	0.000	0.000	0.000
35	A	75	GLN	0	0.023	0.011	46.735	0.141	0.141	0.000	0.000	0.000	0.000
36	A	76	ASP	-1	-0.951	-0.963	49.301	-5.963	-5.963	0.000	0.000	0.000	0.000
37	A	77	MET	0	-0.005	-0.008	49.907	0.193	0.193	0.000	0.000	0.000	0.000
38	A	78	GLU	-1	-0.780	-0.873	49.335	-6.479	-6.479	0.000	0.000	0.000	0.000
39	A	79	LYS	1	0.826	0.912	52.708	5.688	5.688	0.000	0.000	0.000	0.000
40	A	80	ILE	0	0.025	0.011	54.783	0.162	0.162	0.000	0.000	0.000	0.000
41	A	81	SER	0	0.002	-0.015	54.468	0.089	0.089	0.000	0.000	0.000	0.000
42	A	82	GLU	-1	-0.914	-0.954	56.512	-5.447	-5.447	0.000	0.000	0.000	0.000
43	A	83	ASN	0	0.026	0.013	58.840	0.086	0.086	0.000	0.000	0.000	0.000
44	A	84	ILE	0	0.067	0.031	57.715	0.103	0.103	0.000	0.000	0.000	0.000
45	A	85	MET	0	-0.054	-0.021	58.048	0.089	0.089	0.000	0.000	0.000	0.000
46	A	86	GLU	-1	-0.947	-0.963	62.225	-4.940	-4.940	0.000	0.000	0.000	0.000
47	A	87	GLU	-1	-0.928	-0.967	62.996	-5.050	-5.050	0.000	0.000	0.000	0.000
48	A	88	LEU	0	-0.033	-0.009	61.796	0.103	0.103	0.000	0.000	0.000	0.000
49	A	89	LYS	1	0.868	0.929	63.486	5.169	5.169	0.000	0.000	0.000	0.000
50	A	90	LYS	1	0.854	0.926	68.062	4.452	4.452	0.000	0.000	0.000	0.000
51	A	91	SER	0	-0.011	-0.020	68.554	0.096	0.096	0.000	0.000	0.000	0.000
52	A	92	GLY	0	-0.001	0.001	69.950	0.055	0.055	0.000	0.000	0.000	0.000
53	A	93	THR	0	0.020	0.008	71.435	0.074	0.074	0.000	0.000	0.000	0.000
54	A	94	ASN	0	-0.009	-0.003	73.786	0.091	0.091	0.000	0.000	0.000	0.000
55	A	95	VAL	0	0.005	0.009	72.674	0.066	0.066	0.000	0.000	0.000	0.000
56	A	96	ASP	-1	-0.874	-0.936	75.075	-4.294	-4.294	0.000	0.000	0.000	0.000
57	A	97	GLN	0	-0.041	-0.040	77.568	0.021	0.021	0.000	0.000	0.000	0.000
58	A	98	ILE	0	-0.027	-0.008	76.912	0.070	0.070	0.000	0.000	0.000	0.000
59	A	99	VAL	0	0.002	-0.001	78.081	0.056	0.056	0.000	0.000	0.000	0.000
60	A	100	GLU	-1	-0.817	-0.892	80.946	-3.839	-3.839	0.000	0.000	0.000	0.000
61	A	101	ARG	1	0.863	0.906	83.571	3.816	3.816	0.000	0.000	0.000	0.000
62	A	102	VAL	0	0.021	0.015	82.465	0.048	0.048	0.000	0.000	0.000	0.000
63	A	103	LYS	1	0.811	0.907	84.214	3.897	3.897	0.000	0.000	0.000	0.000
64	A	104	GLU	-1	-0.852	-0.898	87.520	-3.624	-3.624	0.000	0.000	0.000	0.000
65	A	105	ALA	0	0.021	0.009	88.052	0.049	0.049	0.000	0.000	0.000	0.000
66	A	106	SER	0	-0.010	-0.029	88.107	0.037	0.037	0.000	0.000	0.000	0.000
67	A	107	SER	0	-0.003	-0.001	90.766	0.045	0.045	0.000	0.000	0.000	0.000
68	A	108	GLN	0	0.005	0.007	92.136	0.016	0.016	0.000	0.000	0.000	0.000
69	A	109	ILE	0	0.006	0.025	92.154	0.048	0.048	0.000	0.000	0.000	0.000
70	A	110	GLY	0	0.013	0.002	94.983	0.038	0.038	0.000	0.000	0.000	0.000
71	A	111	GLU	-1	-0.947	-0.976	96.837	-3.270	-3.270	0.000	0.000	0.000	0.000
72	A	112	THR	0	-0.023	-0.022	97.664	0.051	0.051	0.000	0.000	0.000	0.000
73	A	113	LEU	0	-0.001	0.000	97.628	0.040	0.040	0.000	0.000	0.000	0.000
74	A	114	GLU	-1	-0.997	-0.980	100.390	-3.066	-3.066	0.000	0.000	0.000	0.000
75	A	115	ASN	0	0.037	0.007	102.731	0.061	0.061	0.000	0.000	0.000	0.000
76	A	116	ILE	0	-0.009	-0.002	102.166	0.041	0.041	0.000	0.000	0.000	0.000
77	A	117	ARG	1	0.933	0.959	102.129	3.204	3.204	0.000	0.000	0.000	0.000
78	A	118	SER	0	-0.033	-0.007	106.603	0.051	0.051	0.000	0.000	0.000	0.000
79	A	119	ILE	0	0.005	-0.007	106.614	0.041	0.041	0.000	0.000	0.000	0.000
80	A	120	GLU	-1	-0.881	-0.949	106.724	-3.039	-3.039	0.000	0.000	0.000	0.000
81	A	121	LYS	1	0.918	0.965	110.407	2.903	2.903	0.000	0.000	0.000	0.000
82	A	122	LEU	0	-0.020	-0.011	112.219	0.040	0.040	0.000	0.000	0.000	0.000
83	A	123	ILE	0	0.033	0.014	111.994	0.036	0.036	0.000	0.000	0.000	0.000
84	A	124	GLN	0	-0.022	-0.012	111.937	0.043	0.043	0.000	0.000	0.000	0.000
85	A	125	ASN	0	0.004	0.003	116.402	0.048	0.048	0.000	0.000	0.000	0.000
86	A	126	ILE	0	0.035	0.021	116.123	0.030	0.030	0.000	0.000	0.000	0.000
87	A	127	MET	0	0.034	0.027	115.908	0.026	0.026	0.000	0.000	0.000	0.000
88	A	128	ARG	1	0.741	0.841	119.963	2.653	2.653	0.000	0.000	0.000	0.000
89	A	129	ILE	0	0.035	0.014	122.073	0.026	0.026	0.000	0.000	0.000	0.000
90	A	130	ALA	0	0.029	0.034	122.483	0.027	0.027	0.000	0.000	0.000	0.000
91	A	131	ARG	1	0.908	0.943	118.809	2.740	2.740	0.000	0.000	0.000	0.000
92	A	132	GLU	-1	-0.824	-0.882	125.804	-2.551	-2.551	0.000	0.000	0.000	0.000
93	A	133	THR	0	-0.002	-0.018	127.357	0.029	0.029	0.000	0.000	0.000	0.000
94	A	134	ASN	0	0.021	0.011	127.578	0.028	0.028	0.000	0.000	0.000	0.000
95	A	135	ILE	0	-0.013	-0.009	129.615	0.021	0.021	0.000	0.000	0.000	0.000
96	A	136	LEU	0	-0.009	0.008	131.953	0.027	0.027	0.000	0.000	0.000	0.000
97	A	137	ALA	0	0.020	0.014	132.252	0.023	0.023	0.000	0.000	0.000	0.000
98	A	138	LEU	0	0.016	0.008	133.296	0.017	0.017	0.000	0.000	0.000	0.000
99	A	139	ASN	0	-0.028	-0.018	135.211	0.034	0.034	0.000	0.000	0.000	0.000
100	A	140	ALA	0	0.002	0.012	137.329	0.022	0.022	0.000	0.000	0.000	0.000
101	A	141	THR	0	-0.050	-0.044	136.321	0.018	0.018	0.000	0.000	0.000	0.000
102	A	142	ILE	0	-0.004	0.000	138.647	0.019	0.019	0.000	0.000	0.000	0.000
103	A	143	GLU	-1	-0.792	-0.876	141.624	-2.240	-2.240	0.000	0.000	0.000	0.000
104	A	144	ALA	0	-0.020	-0.001	141.749	0.020	0.020	0.000	0.000	0.000	0.000
105	A	145	ALA	0	-0.042	-0.027	143.131	0.012	0.012	0.000	0.000	0.000	0.000
106	A	146	ARG	1	0.814	0.869	144.915	2.262	2.262	0.000	0.000	0.000	0.000
107	A	147	ALA	0	-0.016	0.006	147.137	0.019	0.019	0.000	0.000	0.000	0.000
108	A	148	GLY	0	0.042	0.025	148.949	0.006	0.006	0.000	0.000	0.000	0.000
109	A	149	GLU	-1	-0.885	-0.937	148.599	-2.178	-2.178	0.000	0.000	0.000	0.000
110	A	150	ALA	0	0.024	0.004	148.176	-0.018	-0.018	0.000	0.000	0.000	0.000
111	A	151	GLY	0	-0.002	0.006	145.932	-0.016	-0.016	0.000	0.000	0.000	0.000
112	A	152	LYS	1	0.821	0.891	143.890	2.227	2.227	0.000	0.000	0.000	0.000
113	A	153	GLY	0	0.012	0.014	142.539	-0.015	-0.015	0.000	0.000	0.000	0.000
114	A	154	PHE	0	-0.011	-0.019	140.845	-0.020	-0.020	0.000	0.000	0.000	0.000
115	A	155	MET	0	-0.020	0.003	139.340	-0.021	-0.021	0.000	0.000	0.000	0.000
116	A	156	ILE	0	0.017	0.022	136.512	-0.020	-0.020	0.000	0.000	0.000	0.000
117	A	157	VAL	0	0.014	0.012	135.036	-0.022	-0.022	0.000	0.000	0.000	0.000
118	A	158	ALA	0	-0.004	0.005	134.507	-0.021	-0.021	0.000	0.000	0.000	0.000
119	A	159	ASN	0	-0.005	-0.026	133.873	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	160	GLU	-1	-0.832	-0.902	128.680	-2.564	-2.564	0.000	0.000	0.000	0.000
121	A	161	VAL	0	-0.005	-0.001	129.712	-0.026	-0.026	0.000	0.000	0.000	0.000
122	A	162	GLN	0	0.006	0.017	129.180	-0.014	-0.014	0.000	0.000	0.000	0.000
123	A	163	ASN	0	-0.031	-0.021	127.449	-0.025	-0.025	0.000	0.000	0.000	0.000
124	A	164	LEU	0	0.034	0.021	125.199	-0.029	-0.029	0.000	0.000	0.000	0.000
125	A	165	SER	0	-0.035	-0.021	124.263	-0.026	-0.026	0.000	0.000	0.000	0.000
126	A	166	ASN	0	-0.068	-0.031	123.290	-0.043	-0.043	0.000	0.000	0.000	0.000
127	A	167	GLU	-1	-0.842	-0.922	119.947	-2.755	-2.755	0.000	0.000	0.000	0.000
128	A	168	THR	0	-0.038	-0.027	119.640	-0.032	-0.032	0.000	0.000	0.000	0.000
129	A	169	ASN	0	-0.097	-0.057	118.775	-0.038	-0.038	0.000	0.000	0.000	0.000
130	A	170	GLU	-1	-0.785	-0.866	115.311	-2.867	-2.867	0.000	0.000	0.000	0.000
131	A	171	VAL	0	0.078	0.035	114.395	-0.034	-0.034	0.000	0.000	0.000	0.000
132	A	172	THR	0	-0.043	-0.033	113.769	-0.033	-0.033	0.000	0.000	0.000	0.000
133	A	173	LYS	1	0.777	0.864	112.832	2.816	2.816	0.000	0.000	0.000	0.000
134	A	174	GLN	0	-0.040	-0.018	110.114	-0.053	-0.053	0.000	0.000	0.000	0.000
135	A	175	ILE	0	0.010	0.006	108.793	-0.035	-0.035	0.000	0.000	0.000	0.000
136	A	176	VAL	0	-0.010	-0.006	108.374	-0.027	-0.027	0.000	0.000	0.000	0.000
137	A	177	GLU	-1	-0.816	-0.881	104.494	-3.152	-3.152	0.000	0.000	0.000	0.000
138	A	178	LYS	1	0.803	0.871	102.759	3.128	3.128	0.000	0.000	0.000	0.000
139	A	179	ALA	0	0.013	0.014	103.615	-0.034	-0.034	0.000	0.000	0.000	0.000
140	A	180	ARG	1	0.836	0.882	100.301	3.167	3.167	0.000	0.000	0.000	0.000
141	A	181	GLU	-1	-0.811	-0.883	100.279	-3.244	-3.244	0.000	0.000	0.000	0.000
142	A	182	ILE	0	0.002	0.004	98.936	-0.047	-0.047	0.000	0.000	0.000	0.000
143	A	183	LEU	0	-0.025	0.003	98.595	-0.044	-0.044	0.000	0.000	0.000	0.000
144	A	184	GLU	-1	-0.847	-0.895	96.073	-3.402	-3.402	0.000	0.000	0.000	0.000
145	A	185	SER	0	-0.038	-0.023	94.649	-0.062	-0.062	0.000	0.000	0.000	0.000
146	A	186	SER	0	0.001	-0.014	93.706	-0.043	-0.043	0.000	0.000	0.000	0.000
147	A	187	GLN	0	-0.077	-0.043	92.933	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	188	ARG	1	0.931	0.952	90.227	3.482	3.482	0.000	0.000	0.000	0.000
149	A	189	SER	0	-0.067	-0.044	89.385	-0.053	-0.053	0.000	0.000	0.000	0.000
150	A	190	LEU	0	0.010	0.003	88.732	-0.045	-0.045	0.000	0.000	0.000	0.000
151	A	191	GLU	-1	-0.845	-0.912	87.569	-3.652	-3.652	0.000	0.000	0.000	0.000
152	A	192	ASN	0	-0.034	-0.013	84.438	-0.079	-0.079	0.000	0.000	0.000	0.000
153	A	193	LEU	0	-0.003	-0.014	83.948	-0.061	-0.061	0.000	0.000	0.000	0.000
154	A	194	GLU	-1	-0.943	-0.958	84.038	-3.874	-3.874	0.000	0.000	0.000	0.000
155	A	195	PHE	0	0.019	0.011	77.645	-0.071	-0.071	0.000	0.000	0.000	0.000
156	A	196	MET	0	-0.019	-0.015	79.731	-0.050	-0.050	0.000	0.000	0.000	0.000
157	A	197	ALA	0	-0.006	0.008	79.211	-0.061	-0.061	0.000	0.000	0.000	0.000
158	A	198	ASN	0	-0.020	-0.022	78.211	-0.082	-0.082	0.000	0.000	0.000	0.000
159	A	199	LEU	0	0.005	0.009	75.137	-0.076	-0.076	0.000	0.000	0.000	0.000
160	A	200	PHE	0	0.008	0.005	74.435	-0.081	-0.081	0.000	0.000	0.000	0.000
161	A	201	GLU	-1	-0.752	-0.845	74.462	-4.438	-4.438	0.000	0.000	0.000	0.000
162	A	202	THR	0	-0.073	-0.041	71.174	-0.087	-0.087	0.000	0.000	0.000	0.000
163	A	203	VAL	0	0.007	0.014	70.146	-0.099	-0.099	0.000	0.000	0.000	0.000
164	A	204	GLY	0	0.048	0.030	69.722	-0.071	-0.071	0.000	0.000	0.000	0.000
165	A	205	LYS	1	0.795	0.854	68.743	4.372	4.372	0.000	0.000	0.000	0.000
166	A	206	THR	0	-0.049	-0.027	65.077	-0.105	-0.105	0.000	0.000	0.000	0.000
167	A	207	LEU	0	0.016	0.004	65.083	-0.102	-0.102	0.000	0.000	0.000	0.000
168	A	208	GLN	0	0.066	0.040	65.261	-0.111	-0.111	0.000	0.000	0.000	0.000
169	A	209	ASN	0	0.019	0.004	62.499	-0.083	-0.083	0.000	0.000	0.000	0.000
170	A	210	MET	0	-0.013	0.004	60.207	-0.131	-0.131	0.000	0.000	0.000	0.000
171	A	211	VAL	0	-0.009	0.004	60.423	-0.091	-0.091	0.000	0.000	0.000	0.000
172	A	212	ARG	1	0.865	0.924	60.109	5.017	5.017	0.000	0.000	0.000	0.000
173	A	213	PHE	0	0.001	0.012	53.066	-0.093	-0.093	0.000	0.000	0.000	0.000
174	A	214	MET	0	0.025	0.019	55.486	-0.132	-0.132	0.000	0.000	0.000	0.000
175	A	215	GLU	-1	-0.791	-0.901	56.118	-5.333	-5.333	0.000	0.000	0.000	0.000
176	A	216	ASN	0	-0.117	-0.072	53.969	-0.103	-0.103	0.000	0.000	0.000	0.000
177	A	217	ASN	0	0.006	0.006	51.527	-0.212	-0.212	0.000	0.000	0.000	0.000
178	A	218	VAL	0	0.042	0.020	51.156	-0.139	-0.139	0.000	0.000	0.000	0.000
179	A	219	LYS	1	0.879	0.944	51.400	5.784	5.784	0.000	0.000	0.000	0.000
180	A	220	LEU	0	0.057	0.037	45.491	-0.124	-0.124	0.000	0.000	0.000	0.000
181	A	221	LEU	0	-0.018	-0.002	46.623	-0.175	-0.175	0.000	0.000	0.000	0.000
182	A	222	GLN	0	0.011	0.001	46.594	-0.142	-0.142	0.000	0.000	0.000	0.000
183	A	223	GLU	-1	-1.012	-0.996	44.362	-7.171	-7.171	0.000	0.000	0.000	0.000
184	A	224	VAL	0	-0.008	-0.017	41.375	-0.213	-0.213	0.000	0.000	0.000	0.000
185	A	225	ARG	1	0.777	0.862	41.678	6.698	6.698	0.000	0.000	0.000	0.000
186	A	226	ASN	0	0.038	0.018	42.228	-0.134	-0.134	0.000	0.000	0.000	0.000
187	A	227	SER	0	-0.017	0.007	39.029	-0.230	-0.230	0.000	0.000	0.000	0.000
188	A	228	LEU	0	0.004	0.007	37.156	-0.268	-0.268	0.000	0.000	0.000	0.000
189	A	229	ASP	-1	-0.828	-0.935	37.619	-7.850	-7.850	0.000	0.000	0.000	0.000
190	A	230	THR	0	0.015	-0.002	38.234	-0.227	-0.227	0.000	0.000	0.000	0.000
191	A	231	SER	0	-0.047	-0.022	34.073	-0.327	-0.327	0.000	0.000	0.000	0.000
192	A	232	LYS	1	0.807	0.923	33.406	7.829	7.829	0.000	0.000	0.000	0.000
193	A	233	GLU	-1	-0.898	-0.940	33.339	-8.560	-8.560	0.000	0.000	0.000	0.000
194	A	234	SER	0	-0.040	-0.035	32.820	-0.373	-0.373	0.000	0.000	0.000	0.000
195	A	235	LEU	0	0.019	0.017	27.078	-0.396	-0.396	0.000	0.000	0.000	0.000
196	A	236	SER	0	0.004	0.012	28.563	-0.404	-0.404	0.000	0.000	0.000	0.000
197	A	237	GLU	-1	-0.896	-0.929	29.066	-10.241	-10.241	0.000	0.000	0.000	0.000
198	A	238	LYS	1	0.857	0.910	25.937	10.294	10.294	0.000	0.000	0.000	0.000
199	A	239	SER	0	-0.051	-0.039	24.282	-0.550	-0.550	0.000	0.000	0.000	0.000
200	A	240	ALA	0	0.071	0.038	23.768	-0.567	-0.567	0.000	0.000	0.000	0.000
201	A	241	GLU	-1	-0.956	-0.960	23.343	-12.548	-12.548	0.000	0.000	0.000	0.000
202	A	242	ILE	0	-0.012	-0.017	19.542	-0.553	-0.553	0.000	0.000	0.000	0.000
203	A	243	ASP	-1	-0.858	-0.894	19.200	-14.944	-14.944	0.000	0.000	0.000	0.000
204	A	244	SER	0	-0.013	-0.019	19.894	-0.391	-0.391	0.000	0.000	0.000	0.000
205	A	245	ALA	0	-0.038	-0.018	18.247	-0.301	-0.301	0.000	0.000	0.000	0.000
206	A	246	THR	0	-0.050	-0.039	14.642	-1.262	-1.262	0.000	0.000	0.000	0.000
207	A	247	LYS	1	0.823	0.901	15.598	14.129	14.129	0.000	0.000	0.000	0.000
208	A	248	VAL	0	0.010	-0.001	16.815	-0.174	-0.174	0.000	0.000	0.000	0.000
209	A	249	LEU	0	-0.029	-0.004	12.484	-0.448	-0.448	0.000	0.000	0.000	0.000
210	A	250	GLU	-1	-0.890	-0.928	11.808	-18.341	-18.341	0.000	0.000	0.000	0.000
211	A	251	GLU	-1	-0.876	-0.929	12.314	-14.939	-14.939	0.000	0.000	0.000	0.000
212	A	252	THR	0	-0.073	-0.037	12.841	0.475	0.475	0.000	0.000	0.000	0.000
213	A	253	ALA	0	-0.052	-0.035	7.311	-1.737	-1.737	0.000	0.000	0.000	0.000

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