FMO DATABASE

FMODB ID: QYMGY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1716083.703923
FMO2-HF: Nuclear repulsion	1630969.047403
FMO2-HF: Total energy	-85114.65652
FMO2-MP2: Total energy	-85361.462144

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.
-129.026	-121.98	1.052	-3.175	-4.922	-0.024

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 : 0.992 / q_NPA : 0.989

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	-0.853	-0.941	2.770	-28.609	-26.081	0.089	-0.907	-1.710	-0.001
4	A	44	GLU	-1	-0.893	-0.931	2.661	-70.378	-66.371	0.942	-2.161	-2.788	-0.023
5	A	45	VAL	0	-0.062	-0.028	3.256	2.039	2.550	0.021	-0.107	-0.424	0.000
6	A	46	LYS	1	0.882	0.951	5.958	27.931	27.931	0.000	0.000	0.000	0.000
7	A	47	GLU	-1	-0.881	-0.942	7.915	-22.782	-22.782	0.000	0.000	0.000	0.000
8	A	48	ARG	1	0.863	0.935	5.852	40.386	40.386	0.000	0.000	0.000	0.000
9	A	49	PHE	0	0.001	-0.016	9.738	1.809	1.809	0.000	0.000	0.000	0.000
10	A	50	VAL	0	0.059	0.054	12.110	1.697	1.697	0.000	0.000	0.000	0.000
11	A	51	ASN	0	-0.022	-0.007	13.653	2.400	2.400	0.000	0.000	0.000	0.000
12	A	52	LEU	0	0.002	-0.013	12.520	0.971	0.971	0.000	0.000	0.000	0.000
13	A	53	ASN	0	0.036	0.022	15.882	1.314	1.314	0.000	0.000	0.000	0.000
14	A	54	ARG	1	0.904	0.960	17.814	15.996	15.996	0.000	0.000	0.000	0.000
15	A	55	LEU	0	-0.009	-0.012	18.162	0.656	0.656	0.000	0.000	0.000	0.000
16	A	56	PHE	0	-0.019	-0.007	19.756	0.643	0.643	0.000	0.000	0.000	0.000
17	A	57	GLN	0	-0.016	-0.024	21.336	1.253	1.253	0.000	0.000	0.000	0.000
18	A	58	GLU	-1	-0.966	-0.975	23.778	-12.237	-12.237	0.000	0.000	0.000	0.000
19	A	59	LEU	0	-0.033	-0.012	23.074	0.509	0.509	0.000	0.000	0.000	0.000
20	A	60	VAL	0	0.005	0.013	25.276	0.537	0.537	0.000	0.000	0.000	0.000
21	A	61	GLY	0	0.012	0.002	27.777	0.467	0.467	0.000	0.000	0.000	0.000
22	A	62	ASP	-1	-0.942	-0.969	29.460	-9.521	-9.521	0.000	0.000	0.000	0.000
23	A	63	PHE	0	-0.015	-0.016	30.434	0.438	0.438	0.000	0.000	0.000	0.000
24	A	64	GLN	0	-0.006	-0.029	31.249	0.595	0.595	0.000	0.000	0.000	0.000
25	A	65	ALA	0	0.028	0.038	33.959	0.336	0.336	0.000	0.000	0.000	0.000
26	A	66	LYS	1	0.933	0.957	35.319	8.712	8.712	0.000	0.000	0.000	0.000
27	A	67	SER	0	0.001	-0.003	35.541	0.378	0.378	0.000	0.000	0.000	0.000
28	A	68	ASP	-1	-0.854	-0.935	37.460	-7.971	-7.971	0.000	0.000	0.000	0.000
29	A	69	GLN	0	-0.051	-0.020	39.918	0.310	0.310	0.000	0.000	0.000	0.000
30	A	70	LEU	0	-0.029	-0.002	38.447	0.210	0.210	0.000	0.000	0.000	0.000
31	A	71	VAL	0	0.038	0.020	40.930	0.198	0.198	0.000	0.000	0.000	0.000
32	A	72	SER	0	-0.052	-0.035	43.465	0.211	0.211	0.000	0.000	0.000	0.000
33	A	73	VAL	0	0.027	0.012	45.541	0.173	0.173	0.000	0.000	0.000	0.000
34	A	74	ILE	0	-0.042	-0.018	43.187	0.151	0.151	0.000	0.000	0.000	0.000
35	A	75	GLN	0	0.015	-0.003	47.045	0.130	0.130	0.000	0.000	0.000	0.000
36	A	76	ASP	-1	-0.965	-0.964	49.476	-5.907	-5.907	0.000	0.000	0.000	0.000
37	A	77	MET	0	0.007	-0.010	49.989	0.197	0.197	0.000	0.000	0.000	0.000
38	A	78	GLU	-1	-0.834	-0.923	49.420	-6.381	-6.381	0.000	0.000	0.000	0.000
39	A	79	LYS	1	0.963	0.996	52.994	5.603	5.603	0.000	0.000	0.000	0.000
40	A	80	ILE	0	-0.018	-0.011	55.200	0.149	0.149	0.000	0.000	0.000	0.000
41	A	81	SER	0	-0.009	-0.016	54.884	0.115	0.115	0.000	0.000	0.000	0.000
42	A	82	GLU	-1	-0.976	-0.986	56.913	-5.429	-5.429	0.000	0.000	0.000	0.000
43	A	83	ASN	0	0.050	0.017	59.151	0.132	0.132	0.000	0.000	0.000	0.000
44	A	84	ILE	0	0.049	0.029	58.177	0.099	0.099	0.000	0.000	0.000	0.000
45	A	85	MET	0	-0.040	-0.013	58.029	0.107	0.107	0.000	0.000	0.000	0.000
46	A	86	GLU	-1	-0.944	-0.973	62.336	-4.963	-4.963	0.000	0.000	0.000	0.000
47	A	87	GLU	-1	-0.962	-0.976	64.087	-4.933	-4.933	0.000	0.000	0.000	0.000
48	A	88	LEU	0	-0.070	-0.043	61.707	0.094	0.094	0.000	0.000	0.000	0.000
49	A	89	LYS	1	0.931	0.957	63.128	5.110	5.110	0.000	0.000	0.000	0.000
50	A	90	LYS	1	0.932	0.992	68.217	4.445	4.445	0.000	0.000	0.000	0.000
51	A	91	SER	0	0.004	-0.010	68.922	0.100	0.100	0.000	0.000	0.000	0.000
52	A	92	GLY	0	-0.001	0.006	70.242	0.051	0.051	0.000	0.000	0.000	0.000
53	A	93	THR	0	0.009	0.007	71.556	0.057	0.057	0.000	0.000	0.000	0.000
54	A	94	ASN	0	0.001	-0.011	73.927	0.089	0.089	0.000	0.000	0.000	0.000
55	A	95	VAL	0	-0.003	-0.008	72.769	0.067	0.067	0.000	0.000	0.000	0.000
56	A	96	ASP	-1	-0.867	-0.928	75.192	-4.254	-4.254	0.000	0.000	0.000	0.000
57	A	97	GLN	0	-0.074	-0.043	77.546	0.024	0.024	0.000	0.000	0.000	0.000
58	A	98	ILE	0	-0.023	-0.012	76.982	0.069	0.069	0.000	0.000	0.000	0.000
59	A	99	VAL	0	0.002	0.012	77.802	0.052	0.052	0.000	0.000	0.000	0.000
60	A	100	GLU	-1	-0.891	-0.965	80.818	-3.825	-3.825	0.000	0.000	0.000	0.000
61	A	101	ARG	1	0.869	0.930	83.370	3.809	3.809	0.000	0.000	0.000	0.000
62	A	102	VAL	0	0.018	0.015	82.202	0.053	0.053	0.000	0.000	0.000	0.000
63	A	103	LYS	1	0.902	0.962	84.802	3.835	3.835	0.000	0.000	0.000	0.000
64	A	104	GLU	-1	-0.894	-0.933	87.292	-3.579	-3.579	0.000	0.000	0.000	0.000
65	A	105	ALA	0	0.005	-0.006	87.989	0.051	0.051	0.000	0.000	0.000	0.000
66	A	106	SER	0	-0.003	-0.012	88.199	0.037	0.037	0.000	0.000	0.000	0.000
67	A	107	SER	0	-0.015	-0.001	90.796	0.045	0.045	0.000	0.000	0.000	0.000
68	A	108	GLN	0	-0.021	-0.018	91.974	0.017	0.017	0.000	0.000	0.000	0.000
69	A	109	ILE	0	-0.014	0.009	92.000	0.044	0.044	0.000	0.000	0.000	0.000
70	A	110	GLY	0	0.027	-0.001	95.138	0.038	0.038	0.000	0.000	0.000	0.000
71	A	111	GLU	-1	-0.920	-0.959	96.952	-3.239	-3.239	0.000	0.000	0.000	0.000
72	A	112	THR	0	-0.040	-0.008	98.273	0.050	0.050	0.000	0.000	0.000	0.000
73	A	113	LEU	0	-0.027	-0.016	96.795	0.041	0.041	0.000	0.000	0.000	0.000
74	A	114	GLU	-1	-0.987	-0.979	100.594	-3.070	-3.070	0.000	0.000	0.000	0.000
75	A	115	ASN	0	0.070	0.019	102.639	0.064	0.064	0.000	0.000	0.000	0.000
76	A	116	ILE	0	-0.028	-0.012	102.372	0.041	0.041	0.000	0.000	0.000	0.000
77	A	117	ARG	1	0.987	0.992	100.470	3.208	3.208	0.000	0.000	0.000	0.000
78	A	118	SER	0	-0.058	-0.016	106.531	0.048	0.048	0.000	0.000	0.000	0.000
79	A	119	ILE	0	0.026	-0.003	106.752	0.041	0.041	0.000	0.000	0.000	0.000
80	A	120	GLU	-1	-0.898	-0.944	106.985	-3.017	-3.017	0.000	0.000	0.000	0.000
81	A	121	LYS	1	0.924	0.977	110.620	2.877	2.877	0.000	0.000	0.000	0.000
82	A	122	LEU	0	-0.049	-0.040	112.150	0.041	0.041	0.000	0.000	0.000	0.000
83	A	123	ILE	0	0.040	0.023	112.314	0.034	0.034	0.000	0.000	0.000	0.000
84	A	124	GLN	0	-0.005	-0.009	113.347	0.037	0.037	0.000	0.000	0.000	0.000
85	A	125	ASN	0	-0.066	-0.029	116.638	0.052	0.052	0.000	0.000	0.000	0.000
86	A	126	ILE	0	0.105	0.047	116.756	0.031	0.031	0.000	0.000	0.000	0.000
87	A	127	MET	0	0.029	0.007	116.179	0.017	0.017	0.000	0.000	0.000	0.000
88	A	128	ARG	1	0.861	0.926	120.176	2.663	2.663	0.000	0.000	0.000	0.000
89	A	129	ILE	0	0.019	0.020	122.379	0.024	0.024	0.000	0.000	0.000	0.000
90	A	130	ALA	0	0.046	0.033	122.863	0.026	0.026	0.000	0.000	0.000	0.000
91	A	131	ARG	1	0.900	0.960	119.293	2.714	2.714	0.000	0.000	0.000	0.000
92	A	132	GLU	-1	-0.949	-0.980	126.118	-2.524	-2.524	0.000	0.000	0.000	0.000
93	A	133	THR	0	0.002	-0.006	127.746	0.027	0.027	0.000	0.000	0.000	0.000
94	A	134	ASN	0	0.022	0.017	128.073	0.017	0.017	0.000	0.000	0.000	0.000
95	A	135	ILE	0	-0.011	-0.014	130.025	0.020	0.020	0.000	0.000	0.000	0.000
96	A	136	LEU	0	-0.017	0.005	132.131	0.026	0.026	0.000	0.000	0.000	0.000
97	A	137	ALA	0	0.018	0.014	132.636	0.022	0.022	0.000	0.000	0.000	0.000
98	A	138	LEU	0	-0.016	-0.012	133.576	0.017	0.017	0.000	0.000	0.000	0.000
99	A	139	ASN	0	-0.020	-0.030	135.638	0.028	0.028	0.000	0.000	0.000	0.000
100	A	140	ALA	0	0.009	0.020	137.718	0.022	0.022	0.000	0.000	0.000	0.000
101	A	141	THR	0	-0.010	-0.012	137.166	0.021	0.021	0.000	0.000	0.000	0.000
102	A	142	ILE	0	-0.014	0.000	139.307	0.022	0.022	0.000	0.000	0.000	0.000
103	A	143	GLU	-1	-0.845	-0.934	142.110	-2.235	-2.235	0.000	0.000	0.000	0.000
104	A	144	ALA	0	-0.031	0.000	142.723	0.019	0.019	0.000	0.000	0.000	0.000
105	A	145	ALA	0	-0.053	-0.048	143.521	0.017	0.017	0.000	0.000	0.000	0.000
106	A	146	ARG	1	0.809	0.907	145.429	2.257	2.257	0.000	0.000	0.000	0.000
107	A	147	ALA	0	-0.021	0.010	147.740	0.018	0.018	0.000	0.000	0.000	0.000
108	A	148	GLY	0	0.031	0.022	148.941	0.019	0.019	0.000	0.000	0.000	0.000
109	A	149	GLU	-1	-0.929	-0.982	148.752	-2.169	-2.169	0.000	0.000	0.000	0.000
110	A	150	ALA	0	0.018	0.011	148.742	-0.015	-0.015	0.000	0.000	0.000	0.000
111	A	151	GLY	0	0.012	0.010	146.173	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	152	LYS	1	0.932	0.954	144.246	2.226	2.226	0.000	0.000	0.000	0.000
113	A	153	GLY	0	0.036	0.016	142.508	-0.017	-0.017	0.000	0.000	0.000	0.000
114	A	154	PHE	0	-0.002	-0.010	140.953	-0.019	-0.019	0.000	0.000	0.000	0.000
115	A	155	MET	0	-0.036	-0.003	139.703	-0.018	-0.018	0.000	0.000	0.000	0.000
116	A	156	ILE	0	0.019	0.019	136.962	-0.019	-0.019	0.000	0.000	0.000	0.000
117	A	157	VAL	0	0.003	0.011	135.689	-0.022	-0.022	0.000	0.000	0.000	0.000
118	A	158	ALA	0	0.009	0.008	134.749	-0.022	-0.022	0.000	0.000	0.000	0.000
119	A	159	ASN	0	0.001	-0.014	134.177	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	160	GLU	-1	-0.867	-0.929	129.300	-2.546	-2.546	0.000	0.000	0.000	0.000
121	A	161	VAL	0	0.010	0.007	130.115	-0.025	-0.025	0.000	0.000	0.000	0.000
122	A	162	GLN	0	-0.021	-0.001	129.379	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	163	ASN	0	0.034	0.012	127.768	-0.025	-0.025	0.000	0.000	0.000	0.000
124	A	164	LEU	0	0.022	0.020	125.901	-0.028	-0.028	0.000	0.000	0.000	0.000
125	A	165	SER	0	-0.060	-0.040	124.657	-0.026	-0.026	0.000	0.000	0.000	0.000
126	A	166	ASN	0	-0.103	-0.066	123.829	-0.038	-0.038	0.000	0.000	0.000	0.000
127	A	167	GLU	-1	-0.852	-0.921	120.524	-2.723	-2.723	0.000	0.000	0.000	0.000
128	A	168	THR	0	0.000	-0.008	120.143	-0.031	-0.031	0.000	0.000	0.000	0.000
129	A	169	ASN	0	-0.060	-0.039	118.917	-0.042	-0.042	0.000	0.000	0.000	0.000
130	A	170	GLU	-1	-0.942	-0.966	116.730	-2.828	-2.828	0.000	0.000	0.000	0.000
131	A	171	VAL	0	0.091	0.048	115.051	-0.035	-0.035	0.000	0.000	0.000	0.000
132	A	172	THR	0	-0.034	-0.030	114.086	-0.034	-0.034	0.000	0.000	0.000	0.000
133	A	173	LYS	1	0.893	0.948	113.341	2.783	2.783	0.000	0.000	0.000	0.000
134	A	174	GLN	0	-0.034	-0.006	110.850	-0.057	-0.057	0.000	0.000	0.000	0.000
135	A	175	ILE	0	-0.003	-0.001	109.345	-0.035	-0.035	0.000	0.000	0.000	0.000
136	A	176	VAL	0	-0.023	-0.008	108.653	-0.028	-0.028	0.000	0.000	0.000	0.000
137	A	177	GLU	-1	-0.926	-0.964	104.914	-3.119	-3.119	0.000	0.000	0.000	0.000
138	A	178	LYS	1	0.971	0.978	104.774	3.068	3.068	0.000	0.000	0.000	0.000
139	A	179	ALA	0	0.002	-0.007	103.818	-0.036	-0.036	0.000	0.000	0.000	0.000
140	A	180	ARG	1	0.979	0.974	103.027	3.131	3.131	0.000	0.000	0.000	0.000
141	A	181	GLU	-1	-0.915	-0.949	100.650	-3.236	-3.236	0.000	0.000	0.000	0.000
142	A	182	ILE	0	-0.013	0.005	99.130	-0.045	-0.045	0.000	0.000	0.000	0.000
143	A	183	LEU	0	-0.022	0.011	98.428	-0.047	-0.047	0.000	0.000	0.000	0.000
144	A	184	GLU	-1	-0.916	-0.952	96.402	-3.369	-3.369	0.000	0.000	0.000	0.000
145	A	185	SER	0	-0.054	-0.023	94.821	-0.062	-0.062	0.000	0.000	0.000	0.000
146	A	186	SER	0	0.024	-0.007	93.748	-0.045	-0.045	0.000	0.000	0.000	0.000
147	A	187	GLN	0	-0.035	-0.010	93.103	0.003	0.003	0.000	0.000	0.000	0.000
148	A	188	ARG	1	0.952	0.981	90.267	3.463	3.463	0.000	0.000	0.000	0.000
149	A	189	SER	0	-0.093	-0.059	89.477	-0.057	-0.057	0.000	0.000	0.000	0.000
150	A	190	LEU	0	0.019	-0.009	88.824	-0.041	-0.041	0.000	0.000	0.000	0.000
151	A	191	GLU	-1	-0.873	-0.923	87.532	-3.645	-3.645	0.000	0.000	0.000	0.000
152	A	192	ASN	0	-0.061	-0.021	84.401	-0.084	-0.084	0.000	0.000	0.000	0.000
153	A	193	LEU	0	0.015	-0.017	84.043	-0.059	-0.059	0.000	0.000	0.000	0.000
154	A	194	GLU	-1	-0.956	-0.954	83.923	-3.840	-3.840	0.000	0.000	0.000	0.000
155	A	195	PHE	0	-0.013	-0.020	77.713	-0.066	-0.066	0.000	0.000	0.000	0.000
156	A	196	MET	0	0.001	0.004	79.715	-0.055	-0.055	0.000	0.000	0.000	0.000
157	A	197	ALA	0	-0.013	-0.006	79.223	-0.065	-0.065	0.000	0.000	0.000	0.000
158	A	198	ASN	0	0.019	-0.003	78.036	-0.069	-0.069	0.000	0.000	0.000	0.000
159	A	199	LEU	0	0.013	0.016	75.316	-0.076	-0.076	0.000	0.000	0.000	0.000
160	A	200	PHE	0	-0.010	0.000	74.468	-0.081	-0.081	0.000	0.000	0.000	0.000
161	A	201	GLU	-1	-0.876	-0.933	74.499	-4.369	-4.369	0.000	0.000	0.000	0.000
162	A	202	THR	0	-0.072	-0.040	71.129	-0.082	-0.082	0.000	0.000	0.000	0.000
163	A	203	VAL	0	-0.001	-0.003	69.952	-0.090	-0.090	0.000	0.000	0.000	0.000
164	A	204	GLY	0	0.071	0.032	69.477	-0.071	-0.071	0.000	0.000	0.000	0.000
165	A	205	LYS	1	0.916	0.956	68.586	4.413	4.413	0.000	0.000	0.000	0.000
166	A	206	THR	0	-0.036	-0.019	64.824	-0.102	-0.102	0.000	0.000	0.000	0.000
167	A	207	LEU	0	0.010	0.008	64.840	-0.102	-0.102	0.000	0.000	0.000	0.000
168	A	208	GLN	0	0.032	0.009	65.137	-0.105	-0.105	0.000	0.000	0.000	0.000
169	A	209	ASN	0	-0.033	-0.021	62.353	-0.069	-0.069	0.000	0.000	0.000	0.000
170	A	210	MET	0	-0.017	-0.002	60.738	-0.136	-0.136	0.000	0.000	0.000	0.000
171	A	211	VAL	0	-0.014	0.000	60.182	-0.089	-0.089	0.000	0.000	0.000	0.000
172	A	212	ARG	1	0.973	0.993	59.310	5.046	5.046	0.000	0.000	0.000	0.000
173	A	213	PHE	0	-0.003	-0.002	52.655	-0.091	-0.091	0.000	0.000	0.000	0.000
174	A	214	MET	0	0.030	0.011	55.584	-0.138	-0.138	0.000	0.000	0.000	0.000
175	A	215	GLU	-1	-0.902	-0.945	55.835	-5.373	-5.373	0.000	0.000	0.000	0.000
176	A	216	ASN	0	-0.109	-0.063	53.480	-0.184	-0.184	0.000	0.000	0.000	0.000
177	A	217	ASN	0	0.006	-0.010	51.092	-0.209	-0.209	0.000	0.000	0.000	0.000
178	A	218	VAL	0	0.031	0.017	50.913	-0.137	-0.137	0.000	0.000	0.000	0.000
179	A	219	LYS	1	0.946	0.982	50.729	5.894	5.894	0.000	0.000	0.000	0.000
180	A	220	LEU	0	0.024	0.030	45.242	-0.141	-0.141	0.000	0.000	0.000	0.000
181	A	221	LEU	0	-0.004	-0.005	46.325	-0.182	-0.182	0.000	0.000	0.000	0.000
182	A	222	GLN	0	0.015	0.007	46.423	-0.027	-0.027	0.000	0.000	0.000	0.000
183	A	223	GLU	-1	-1.025	-1.014	43.662	-7.188	-7.188	0.000	0.000	0.000	0.000
184	A	224	VAL	0	-0.021	-0.015	41.273	-0.215	-0.215	0.000	0.000	0.000	0.000
185	A	225	ARG	1	0.864	0.927	41.521	6.528	6.528	0.000	0.000	0.000	0.000
186	A	226	ASN	0	0.053	0.026	41.934	-0.158	-0.158	0.000	0.000	0.000	0.000
187	A	227	SER	0	-0.035	-0.009	38.501	-0.248	-0.248	0.000	0.000	0.000	0.000
188	A	228	LEU	0	-0.027	-0.020	37.096	-0.281	-0.281	0.000	0.000	0.000	0.000
189	A	229	ASP	-1	-0.929	-0.963	37.506	-7.729	-7.729	0.000	0.000	0.000	0.000
190	A	230	THR	0	0.011	-0.004	37.789	-0.262	-0.262	0.000	0.000	0.000	0.000
191	A	231	SER	0	-0.029	-0.019	33.519	-0.333	-0.333	0.000	0.000	0.000	0.000
192	A	232	LYS	1	0.857	0.952	32.974	7.859	7.859	0.000	0.000	0.000	0.000
193	A	233	GLU	-1	-0.916	-0.948	33.197	-8.409	-8.409	0.000	0.000	0.000	0.000
194	A	234	SER	0	-0.035	-0.018	31.951	-0.338	-0.338	0.000	0.000	0.000	0.000
195	A	235	LEU	0	-0.021	-0.009	27.121	-0.392	-0.392	0.000	0.000	0.000	0.000
196	A	236	SER	0	-0.011	0.001	28.224	-0.552	-0.552	0.000	0.000	0.000	0.000
197	A	237	GLU	-1	-0.929	-0.952	28.638	-10.617	-10.617	0.000	0.000	0.000	0.000
198	A	238	LYS	1	0.994	0.976	25.871	10.510	10.510	0.000	0.000	0.000	0.000
199	A	239	SER	0	-0.052	-0.030	24.103	-0.576	-0.576	0.000	0.000	0.000	0.000
200	A	240	ALA	0	0.085	0.041	23.660	-0.548	-0.548	0.000	0.000	0.000	0.000
201	A	241	GLU	-1	-0.944	-0.959	22.836	-12.655	-12.655	0.000	0.000	0.000	0.000
202	A	242	ILE	0	-0.063	-0.030	19.363	-0.575	-0.575	0.000	0.000	0.000	0.000
203	A	243	ASP	-1	-0.896	-0.935	19.193	-14.235	-14.235	0.000	0.000	0.000	0.000
204	A	244	SER	0	0.004	-0.005	20.085	-0.280	-0.280	0.000	0.000	0.000	0.000
205	A	245	ALA	0	-0.011	-0.011	17.996	-0.346	-0.346	0.000	0.000	0.000	0.000
206	A	246	THR	0	-0.059	-0.047	14.782	-1.333	-1.333	0.000	0.000	0.000	0.000
207	A	247	LYS	1	0.874	0.935	15.633	13.706	13.706	0.000	0.000	0.000	0.000
208	A	248	VAL	0	0.016	0.007	16.899	-0.114	-0.114	0.000	0.000	0.000	0.000
209	A	249	LEU	0	-0.065	-0.035	11.736	-0.749	-0.749	0.000	0.000	0.000	0.000
210	A	250	GLU	-1	-0.875	-0.941	12.098	-17.502	-17.502	0.000	0.000	0.000	0.000
211	A	251	GLU	-1	-0.951	-0.960	12.423	-14.097	-14.097	0.000	0.000	0.000	0.000
212	A	252	THR	0	-0.084	-0.026	12.955	0.100	0.100	0.000	0.000	0.000	0.000
213	A	253	ALA	0	-0.021	-0.017	8.067	-2.056	-2.056	0.000	0.000	0.000	0.000

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