FMO DATABASE

FMODB ID: M9NVZ

Calculation Name: 1R0V-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1R0V

Chain ID: B

ChEMBL ID:

UniProt ID: O29362

Base Structure: X-ray

Registration Date: 2023-09-27

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	244
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3286945.549676
FMO2-HF: Nuclear repulsion	3186261.595333
FMO2-HF: Total energy	-100683.954343
FMO2-MP2: Total energy	-100981.989981

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(B:62:ASP)

Summations of interaction energy for fragment #1(B:62: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.
10.127	-22.913	73.508	-23.228	-17.243	0.04

Interaction energy analysis for fragmet #1(B:62:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.735 / q_NPA : -0.885

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	B	64	SER	0	-0.675	-0.588	3.083	-0.592	-1.175	0.059	1.390	-0.866	0.002
4	B	65	THR	0	-0.161	-0.383	4.025	0.182	1.841	0.003	-0.202	-1.461	0.001
5	B	66	TYR	0	-0.053	-0.127	6.512	-0.334	-0.334	0.000	0.000	0.000	0.000
6	B	67	TYR	0	0.024	-0.024	1.853	2.060	-34.756	71.314	-22.505	-11.993	0.044
7	B	68	PHE	0	0.102	0.058	2.850	-3.616	-1.118	2.133	-1.849	-2.782	-0.007
8	B	69	VAL	0	-0.019	-0.011	4.738	-4.215	-4.160	-0.001	-0.019	-0.036	0.000
9	B	70	TYR	0	0.016	0.007	6.894	-2.622	-2.622	0.000	0.000	0.000	0.000
10	B	71	GLU	-1	-0.957	-0.982	3.817	31.719	31.866	0.000	-0.043	-0.105	0.000
11	B	72	ASP	-1	-0.742	-0.828	7.025	18.419	18.419	0.000	0.000	0.000	0.000
12	B	73	LEU	0	-0.058	-0.036	9.328	-2.293	-2.293	0.000	0.000	0.000	0.000
13	B	74	ARG	1	0.926	0.931	8.613	-26.166	-26.166	0.000	0.000	0.000	0.000
14	B	75	ASP	-1	-0.895	-0.931	10.042	20.525	20.525	0.000	0.000	0.000	0.000
15	B	76	ARG	1	0.816	0.916	11.994	-18.683	-18.683	0.000	0.000	0.000	0.000
16	B	77	GLY	0	-0.042	-0.002	14.799	-1.152	-1.152	0.000	0.000	0.000	0.000
17	B	78	ASN	0	-0.131	-0.054	15.029	-1.489	-1.489	0.000	0.000	0.000	0.000
18	B	79	LYS	1	0.942	0.956	15.377	-13.183	-13.183	0.000	0.000	0.000	0.000
19	B	80	VAL	0	0.028	0.011	11.960	-0.690	-0.690	0.000	0.000	0.000	0.000
20	B	81	LYS	1	0.892	0.968	14.709	-12.908	-12.908	0.000	0.000	0.000	0.000
21	B	82	ILE	0	0.055	0.016	11.324	0.119	0.119	0.000	0.000	0.000	0.000
22	B	83	GLN	0	-0.024	-0.024	14.997	-0.896	-0.896	0.000	0.000	0.000	0.000
23	B	84	GLY	0	0.023	0.012	18.044	-0.229	-0.229	0.000	0.000	0.000	0.000
24	B	85	GLU	-1	-0.858	-0.908	15.461	15.676	15.676	0.000	0.000	0.000	0.000
25	B	86	PHE	0	-0.006	-0.010	15.123	0.543	0.543	0.000	0.000	0.000	0.000
26	B	87	LEU	0	-0.028	-0.006	9.950	0.425	0.425	0.000	0.000	0.000	0.000
27	B	88	LEU	0	-0.012	-0.010	14.536	-0.642	-0.642	0.000	0.000	0.000	0.000
28	B	89	THR	0	0.040	0.023	16.125	0.084	0.084	0.000	0.000	0.000	0.000
29	B	90	LYS	1	0.924	0.950	18.643	-11.765	-11.765	0.000	0.000	0.000	0.000
30	B	91	LYS	1	0.933	0.977	20.010	-12.240	-12.240	0.000	0.000	0.000	0.000
31	B	92	PRO	0	0.057	0.042	18.854	0.639	0.639	0.000	0.000	0.000	0.000
32	B	93	TYR	0	0.005	-0.013	14.310	-0.485	-0.485	0.000	0.000	0.000	0.000
33	B	94	LEU	0	0.063	0.031	15.256	0.281	0.281	0.000	0.000	0.000	0.000
34	B	95	PRO	0	0.009	0.003	10.083	-0.340	-0.340	0.000	0.000	0.000	0.000
35	B	96	ILE	0	-0.035	0.007	12.254	-0.368	-0.368	0.000	0.000	0.000	0.000
36	B	97	SER	0	0.007	-0.002	10.455	0.248	0.248	0.000	0.000	0.000	0.000
37	B	98	GLU	-1	-0.819	-0.931	11.569	16.920	16.920	0.000	0.000	0.000	0.000
38	B	99	ARG	1	0.941	0.965	9.871	-23.762	-23.762	0.000	0.000	0.000	0.000
39	B	100	LYS	1	0.908	0.986	13.290	-20.087	-20.087	0.000	0.000	0.000	0.000
40	B	101	THR	0	0.024	0.003	16.819	-0.057	-0.057	0.000	0.000	0.000	0.000
41	B	102	ILE	0	-0.014	0.002	19.537	0.286	0.286	0.000	0.000	0.000	0.000
42	B	103	ARG	1	0.975	0.982	22.042	-11.265	-11.265	0.000	0.000	0.000	0.000
43	B	104	MET	0	-0.030	-0.012	25.502	0.190	0.190	0.000	0.000	0.000	0.000
44	B	105	GLU	-1	-0.899	-0.951	27.404	9.369	9.369	0.000	0.000	0.000	0.000
45	B	106	GLU	-1	-0.898	-0.942	23.117	12.176	12.176	0.000	0.000	0.000	0.000
46	B	107	ILE	0	-0.036	-0.020	20.838	0.257	0.257	0.000	0.000	0.000	0.000
47	B	108	ALA	0	0.001	-0.007	24.250	0.103	0.103	0.000	0.000	0.000	0.000
48	B	109	GLU	-1	-0.897	-0.942	27.206	9.649	9.649	0.000	0.000	0.000	0.000
49	B	110	LYS	1	0.837	0.915	19.768	-13.793	-13.793	0.000	0.000	0.000	0.000
50	B	111	ALA	0	-0.021	-0.021	24.096	0.218	0.218	0.000	0.000	0.000	0.000
51	B	112	ARG	1	0.883	0.932	25.171	-9.640	-9.640	0.000	0.000	0.000	0.000
52	B	113	ASN	0	-0.075	-0.046	28.060	-0.103	-0.103	0.000	0.000	0.000	0.000
53	B	114	PHE	0	-0.039	-0.011	24.191	0.227	0.227	0.000	0.000	0.000	0.000
54	B	115	ASP	-1	-0.827	-0.885	27.010	9.405	9.405	0.000	0.000	0.000	0.000
55	B	116	GLU	-1	-0.936	-1.003	23.795	11.002	11.002	0.000	0.000	0.000	0.000
56	B	117	LEU	0	0.031	0.026	19.340	0.531	0.531	0.000	0.000	0.000	0.000
57	B	118	ARG	1	0.740	0.849	17.627	-13.214	-13.214	0.000	0.000	0.000	0.000
58	B	119	LEU	0	0.039	0.026	17.113	0.484	0.484	0.000	0.000	0.000	0.000
59	B	120	ALA	0	-0.036	-0.030	12.584	-0.412	-0.412	0.000	0.000	0.000	0.000
60	B	121	VAL	0	0.005	-0.007	12.536	1.180	1.180	0.000	0.000	0.000	0.000
61	B	122	VAL	0	-0.044	-0.002	6.719	0.133	0.133	0.000	0.000	0.000	0.000
62	B	123	ASP	-1	-0.834	-0.945	10.249	20.788	20.788	0.000	0.000	0.000	0.000
63	B	124	GLU	-1	-1.022	-1.021	9.485	21.015	21.015	0.000	0.000	0.000	0.000
64	B	125	GLU	-1	-0.917	-0.938	9.729	21.460	21.460	0.000	0.000	0.000	0.000
65	B	126	SER	0	-0.158	-0.076	5.780	2.839	2.839	0.000	0.000	0.000	0.000
66	B	127	GLU	-1	-0.884	-0.933	7.752	19.981	19.981	0.000	0.000	0.000	0.000
67	B	128	ILE	0	-0.065	-0.041	8.037	-0.304	-0.304	0.000	0.000	0.000	0.000
68	B	129	THR	0	-0.021	-0.003	11.911	-1.627	-1.627	0.000	0.000	0.000	0.000
69	B	130	TYR	0	-0.093	-0.086	12.020	0.050	0.050	0.000	0.000	0.000	0.000
70	B	131	PHE	0	0.006	-0.018	16.946	-0.824	-0.824	0.000	0.000	0.000	0.000
71	B	132	ARG	1	0.831	0.932	20.283	-10.105	-10.105	0.000	0.000	0.000	0.000
72	B	133	VAL	0	0.020	0.015	21.847	-0.214	-0.214	0.000	0.000	0.000	0.000
73	B	134	TYR	0	-0.011	-0.016	24.421	-0.263	-0.263	0.000	0.000	0.000	0.000
74	B	135	GLU	-1	-0.805	-0.891	28.036	9.208	9.208	0.000	0.000	0.000	0.000
75	B	136	PRO	0	-0.069	-0.023	31.454	-0.121	-0.121	0.000	0.000	0.000	0.000
76	B	137	ASP	-1	-0.887	-0.952	33.965	7.411	7.411	0.000	0.000	0.000	0.000
77	B	138	MET	0	-0.090	-0.038	36.842	0.001	0.001	0.000	0.000	0.000	0.000
78	B	139	MET	0	0.041	0.016	39.366	-0.121	-0.121	0.000	0.000	0.000	0.000
79	B	140	GLY	0	-0.047	-0.010	42.937	0.087	0.087	0.000	0.000	0.000	0.000
80	B	141	GLU	-1	-0.946	-1.007	44.996	6.354	6.354	0.000	0.000	0.000	0.000
81	B	142	GLN	0	0.006	0.012	48.356	-0.063	-0.063	0.000	0.000	0.000	0.000
82	B	143	LYS	1	0.906	0.941	50.383	-5.681	-5.681	0.000	0.000	0.000	0.000
83	B	144	GLU	-1	-0.783	-0.863	52.425	5.830	5.830	0.000	0.000	0.000	0.000
84	B	145	GLU	-1	-0.964	-0.975	55.792	5.036	5.036	0.000	0.000	0.000	0.000
85	B	146	LEU	0	-0.051	-0.014	55.139	-0.053	-0.053	0.000	0.000	0.000	0.000
86	B	147	PRO	0	-0.001	0.002	59.512	-0.064	-0.064	0.000	0.000	0.000	0.000
87	B	148	GLU	-1	-0.949	-0.969	61.263	4.802	4.802	0.000	0.000	0.000	0.000
88	B	149	ILE	0	-0.047	-0.041	58.454	-0.048	-0.048	0.000	0.000	0.000	0.000
89	B	150	ALA	0	-0.003	-0.006	62.703	0.010	0.010	0.000	0.000	0.000	0.000
90	B	151	GLY	0	-0.008	-0.006	60.517	0.048	0.048	0.000	0.000	0.000	0.000
91	B	152	VAL	0	-0.068	-0.025	60.490	-0.067	-0.067	0.000	0.000	0.000	0.000
92	B	153	LEU	0	0.064	0.042	55.150	0.093	0.093	0.000	0.000	0.000	0.000
93	B	154	SER	0	-0.015	-0.020	56.956	-0.136	-0.136	0.000	0.000	0.000	0.000
94	B	155	ASP	-1	-0.936	-0.966	54.232	5.613	5.613	0.000	0.000	0.000	0.000
95	B	156	GLU	-1	-0.896	-0.950	48.645	6.297	6.297	0.000	0.000	0.000	0.000
96	B	157	TYR	0	-0.055	-0.032	49.624	0.163	0.163	0.000	0.000	0.000	0.000
97	B	158	VAL	0	0.027	0.026	53.359	-0.109	-0.109	0.000	0.000	0.000	0.000
98	B	159	ILE	0	-0.031	-0.005	55.693	0.067	0.067	0.000	0.000	0.000	0.000
99	B	160	THR	0	0.054	0.013	58.111	-0.084	-0.084	0.000	0.000	0.000	0.000
100	B	161	LYS	1	1.011	0.999	60.525	-4.680	-4.680	0.000	0.000	0.000	0.000
101	B	162	GLN	0	0.054	0.027	62.043	0.012	0.012	0.000	0.000	0.000	0.000
102	B	163	THR	0	0.018	-0.004	59.690	0.065	0.065	0.000	0.000	0.000	0.000
103	B	164	GLU	-1	-0.859	-0.926	58.980	4.998	4.998	0.000	0.000	0.000	0.000
104	B	165	ILE	0	-0.013	0.003	55.959	0.074	0.074	0.000	0.000	0.000	0.000
105	B	166	PHE	0	-0.034	-0.009	51.057	0.134	0.134	0.000	0.000	0.000	0.000
106	B	167	SER	0	-0.019	-0.016	54.905	0.064	0.064	0.000	0.000	0.000	0.000
107	B	168	ARG	1	0.956	0.977	57.144	-5.020	-5.020	0.000	0.000	0.000	0.000
108	B	169	TYR	0	-0.014	-0.015	55.157	-0.002	-0.002	0.000	0.000	0.000	0.000
109	B	170	PHE	0	-0.008	0.011	50.573	0.119	0.119	0.000	0.000	0.000	0.000
110	B	171	TYR	0	-0.049	-0.068	50.490	0.206	0.206	0.000	0.000	0.000	0.000
111	B	172	GLY	0	0.010	0.001	50.750	-0.064	-0.064	0.000	0.000	0.000	0.000
112	B	173	SER	0	-0.066	-0.037	49.936	0.148	0.148	0.000	0.000	0.000	0.000
113	B	174	GLU	-1	-0.905	-0.965	51.922	5.376	5.376	0.000	0.000	0.000	0.000
114	B	175	LYS	1	0.867	0.942	51.630	-5.783	-5.783	0.000	0.000	0.000	0.000
115	B	176	GLY	0	0.006	0.014	56.719	-0.068	-0.068	0.000	0.000	0.000	0.000
116	B	177	ASP	-1	-0.907	-0.950	60.030	4.877	4.877	0.000	0.000	0.000	0.000
117	B	178	LEU	0	-0.015	-0.010	59.425	-0.058	-0.058	0.000	0.000	0.000	0.000
118	B	179	VAL	0	-0.009	-0.008	54.856	0.087	0.087	0.000	0.000	0.000	0.000
119	B	180	THR	0	-0.069	-0.030	52.225	-0.030	-0.030	0.000	0.000	0.000	0.000
120	B	181	LEU	0	-0.004	-0.014	52.431	0.081	0.081	0.000	0.000	0.000	0.000
121	B	182	SER	0	-0.027	-0.031	48.079	0.024	0.024	0.000	0.000	0.000	0.000
122	B	183	LEU	0	0.096	0.048	49.300	-0.073	-0.073	0.000	0.000	0.000	0.000
123	B	184	ILE	0	-0.014	0.006	44.215	-0.062	-0.062	0.000	0.000	0.000	0.000
124	B	185	GLU	-1	-0.775	-0.881	48.561	6.127	6.127	0.000	0.000	0.000	0.000
125	B	186	SER	0	-0.016	-0.018	50.220	-0.138	-0.138	0.000	0.000	0.000	0.000
126	B	187	LEU	0	0.005	0.003	50.107	-0.100	-0.100	0.000	0.000	0.000	0.000
127	B	188	TYR	0	0.050	0.025	50.228	-0.049	-0.049	0.000	0.000	0.000	0.000
128	B	189	LEU	0	0.017	0.010	52.286	-0.088	-0.088	0.000	0.000	0.000	0.000
129	B	190	LEU	0	-0.026	-0.007	55.482	-0.103	-0.103	0.000	0.000	0.000	0.000
130	B	191	ASP	-1	-0.768	-0.840	53.596	5.625	5.625	0.000	0.000	0.000	0.000
131	B	192	LEU	0	-0.047	-0.022	54.374	-0.027	-0.027	0.000	0.000	0.000	0.000
132	B	193	GLY	0	-0.042	-0.016	57.222	-0.080	-0.080	0.000	0.000	0.000	0.000
133	B	194	LYS	1	0.879	0.953	58.515	-5.137	-5.137	0.000	0.000	0.000	0.000
134	B	195	LEU	0	-0.026	0.002	56.794	-0.036	-0.036	0.000	0.000	0.000	0.000
135	B	196	ASN	0	-0.013	-0.012	60.118	0.006	0.006	0.000	0.000	0.000	0.000
136	B	197	LEU	0	-0.011	-0.007	58.120	0.000	0.000	0.000	0.000	0.000	0.000
137	B	198	LEU	0	0.005	0.001	62.078	-0.045	-0.045	0.000	0.000	0.000	0.000
138	B	199	ASN	0	-0.030	-0.024	61.549	-0.036	-0.036	0.000	0.000	0.000	0.000
139	B	200	ALA	0	-0.019	-0.001	59.976	0.025	0.025	0.000	0.000	0.000	0.000
140	B	201	ASP	-1	-0.777	-0.883	61.202	5.067	5.067	0.000	0.000	0.000	0.000
141	B	202	ARG	1	0.826	0.859	52.592	-5.607	-5.607	0.000	0.000	0.000	0.000
142	B	203	GLU	-1	-0.956	-0.971	56.491	5.367	5.367	0.000	0.000	0.000	0.000
143	B	204	GLU	-1	-0.883	-0.936	56.451	5.468	5.468	0.000	0.000	0.000	0.000
144	B	205	LEU	0	-0.008	-0.001	53.514	0.109	0.109	0.000	0.000	0.000	0.000
145	B	206	VAL	0	-0.005	-0.019	50.859	0.139	0.139	0.000	0.000	0.000	0.000
146	B	207	LYS	1	0.903	0.955	51.415	-5.618	-5.618	0.000	0.000	0.000	0.000
147	B	208	ARG	1	0.931	0.968	51.953	-5.441	-5.441	0.000	0.000	0.000	0.000
148	B	209	ALA	0	0.014	-0.012	48.635	0.114	0.114	0.000	0.000	0.000	0.000
149	B	210	ARG	1	0.827	0.903	47.321	-6.054	-6.054	0.000	0.000	0.000	0.000
150	B	211	GLU	-1	-0.983	-0.973	47.279	5.940	5.940	0.000	0.000	0.000	0.000
151	B	212	VAL	0	-0.029	0.000	46.533	0.115	0.115	0.000	0.000	0.000	0.000
152	B	213	GLU	-1	-0.903	-0.939	43.649	7.041	7.041	0.000	0.000	0.000	0.000
153	B	214	ARG	1	0.966	0.976	36.389	-7.948	-7.948	0.000	0.000	0.000	0.000
154	B	215	ASN	0	-0.065	-0.060	37.931	0.052	0.052	0.000	0.000	0.000	0.000
155	B	216	PHE	0	0.074	0.042	41.202	0.050	0.050	0.000	0.000	0.000	0.000
156	B	217	ASP	-1	-0.828	-0.909	44.250	6.528	6.528	0.000	0.000	0.000	0.000
157	B	218	ARG	1	0.801	0.873	36.954	-7.841	-7.841	0.000	0.000	0.000	0.000
158	B	219	ARG	1	0.828	0.903	40.536	-7.187	-7.187	0.000	0.000	0.000	0.000
159	B	220	TYR	0	-0.026	-0.049	41.713	-0.005	-0.005	0.000	0.000	0.000	0.000
160	B	221	GLU	-1	-0.877	-0.931	42.599	7.085	7.085	0.000	0.000	0.000	0.000
161	B	222	VAL	0	-0.048	-0.019	38.422	-0.008	-0.008	0.000	0.000	0.000	0.000
162	B	223	TYR	0	0.031	0.015	41.521	-0.042	-0.042	0.000	0.000	0.000	0.000
163	B	224	ARG	1	0.978	0.970	43.901	-6.153	-6.153	0.000	0.000	0.000	0.000
164	B	225	ASN	0	0.020	0.039	41.589	0.040	0.040	0.000	0.000	0.000	0.000
165	B	226	LEU	0	-0.038	-0.027	39.100	-0.007	-0.007	0.000	0.000	0.000	0.000
166	B	227	LYS	1	0.853	0.936	43.355	-6.264	-6.264	0.000	0.000	0.000	0.000
167	B	228	GLU	-1	-0.951	-0.959	46.630	6.281	6.281	0.000	0.000	0.000	0.000
168	B	229	ARG	1	0.815	0.908	40.405	-7.414	-7.414	0.000	0.000	0.000	0.000
169	B	230	GLY	0	0.056	0.034	45.550	0.038	0.038	0.000	0.000	0.000	0.000
170	B	231	PHE	0	-0.044	-0.004	40.503	0.036	0.036	0.000	0.000	0.000	0.000
171	B	232	VAL	0	-0.010	0.007	45.461	-0.124	-0.124	0.000	0.000	0.000	0.000
172	B	233	VAL	0	0.017	-0.001	42.354	0.179	0.179	0.000	0.000	0.000	0.000
173	B	234	LYS	1	0.833	0.912	43.298	-6.469	-6.469	0.000	0.000	0.000	0.000
174	B	235	THR	0	0.008	0.006	42.335	0.253	0.253	0.000	0.000	0.000	0.000
175	B	236	GLY	0	0.068	0.041	38.442	-0.051	-0.051	0.000	0.000	0.000	0.000
176	B	237	PHE	0	0.036	0.017	37.873	0.156	0.156	0.000	0.000	0.000	0.000
177	B	238	LYS	1	0.946	0.960	38.097	-6.804	-6.804	0.000	0.000	0.000	0.000
178	B	239	PHE	0	-0.032	-0.005	34.830	0.033	0.033	0.000	0.000	0.000	0.000
179	B	240	GLY	0	-0.040	-0.024	33.733	0.276	0.276	0.000	0.000	0.000	0.000
180	B	241	SER	0	0.020	0.035	33.852	0.117	0.117	0.000	0.000	0.000	0.000
181	B	242	GLU	-1	-0.900	-0.955	35.137	7.760	7.760	0.000	0.000	0.000	0.000
182	B	243	PHE	0	-0.008	-0.016	37.636	-0.274	-0.274	0.000	0.000	0.000	0.000
183	B	244	ARG	1	0.831	0.908	37.778	-6.712	-6.712	0.000	0.000	0.000	0.000
184	B	245	VAL	0	-0.003	-0.004	39.100	-0.223	-0.223	0.000	0.000	0.000	0.000
185	B	246	TYR	0	-0.014	-0.018	40.352	0.175	0.175	0.000	0.000	0.000	0.000
186	B	247	ARG	1	0.954	0.965	37.913	-7.608	-7.608	0.000	0.000	0.000	0.000
187	B	248	LYS	1	0.890	0.960	44.005	-6.100	-6.100	0.000	0.000	0.000	0.000
188	B	249	VAL	0	-0.064	-0.026	46.782	0.113	0.113	0.000	0.000	0.000	0.000
189	B	250	GLU	-1	-0.870	-0.915	49.205	5.826	5.826	0.000	0.000	0.000	0.000
190	B	251	SER	0	0.028	0.012	51.394	-0.160	-0.160	0.000	0.000	0.000	0.000
191	B	252	VAL	0	0.026	0.009	50.925	0.120	0.120	0.000	0.000	0.000	0.000
192	B	253	ASP	-1	-0.909	-0.948	49.819	5.983	5.983	0.000	0.000	0.000	0.000
193	B	254	ASP	-1	-0.827	-0.924	47.123	6.404	6.404	0.000	0.000	0.000	0.000
194	B	255	LEU	0	-0.054	-0.034	45.666	0.189	0.189	0.000	0.000	0.000	0.000
195	B	256	PRO	0	-0.072	-0.036	43.239	0.167	0.167	0.000	0.000	0.000	0.000
196	B	257	HIS	0	-0.015	-0.013	41.287	0.365	0.365	0.000	0.000	0.000	0.000
197	B	258	SER	0	0.038	0.045	39.079	0.008	0.008	0.000	0.000	0.000	0.000
198	B	259	GLU	-1	-0.821	-0.926	37.785	7.426	7.426	0.000	0.000	0.000	0.000
199	B	260	TYR	0	-0.026	-0.002	34.765	0.255	0.255	0.000	0.000	0.000	0.000
200	B	261	LEU	0	-0.005	0.000	32.992	-0.212	-0.212	0.000	0.000	0.000	0.000
201	B	262	VAL	0	-0.031	-0.024	33.775	0.228	0.228	0.000	0.000	0.000	0.000
202	B	263	ASP	-1	-0.808	-0.907	30.924	9.170	9.170	0.000	0.000	0.000	0.000
203	B	264	ILE	0	-0.007	-0.006	33.495	0.021	0.021	0.000	0.000	0.000	0.000
204	B	265	ALA	0	-0.055	-0.019	29.268	0.130	0.130	0.000	0.000	0.000	0.000
205	B	266	ASP	-1	-0.787	-0.904	31.236	8.436	8.436	0.000	0.000	0.000	0.000
206	B	267	SER	0	0.013	-0.001	30.707	0.227	0.227	0.000	0.000	0.000	0.000
207	B	268	ARG	1	0.873	0.955	29.188	-9.454	-9.454	0.000	0.000	0.000	0.000
208	B	269	GLU	-1	-0.862	-0.934	24.128	12.163	12.163	0.000	0.000	0.000	0.000
209	B	270	ILE	0	-0.054	-0.026	23.775	-0.105	-0.105	0.000	0.000	0.000	0.000
210	B	271	ARG	1	0.891	0.925	21.328	-11.699	-11.699	0.000	0.000	0.000	0.000
211	B	272	LEU	0	0.058	0.028	16.258	-0.439	-0.439	0.000	0.000	0.000	0.000
212	B	273	ILE	0	0.049	0.021	18.973	-0.288	-0.288	0.000	0.000	0.000	0.000
213	B	274	ASP	-1	-0.842	-0.913	20.374	11.259	11.259	0.000	0.000	0.000	0.000
214	B	275	LEU	0	0.006	0.020	20.653	-0.375	-0.375	0.000	0.000	0.000	0.000
215	B	276	ALA	0	0.008	0.003	19.769	-0.331	-0.331	0.000	0.000	0.000	0.000
216	B	277	ARG	1	0.931	0.974	21.891	-11.335	-11.335	0.000	0.000	0.000	0.000
217	B	278	ALA	0	0.045	0.008	24.973	-0.341	-0.341	0.000	0.000	0.000	0.000
218	B	279	VAL	0	-0.013	-0.003	23.829	-0.318	-0.318	0.000	0.000	0.000	0.000
219	B	280	ARG	1	0.944	0.973	21.765	-12.532	-12.532	0.000	0.000	0.000	0.000
220	B	281	LEU	0	0.015	0.004	25.904	-0.250	-0.250	0.000	0.000	0.000	0.000
221	B	282	ALA	0	0.040	0.017	29.268	-0.275	-0.275	0.000	0.000	0.000	0.000
222	B	283	GLN	0	-0.002	-0.006	24.490	-0.186	-0.186	0.000	0.000	0.000	0.000
223	B	284	ASN	0	-0.073	-0.031	28.217	-0.335	-0.335	0.000	0.000	0.000	0.000
224	B	285	VAL	0	-0.060	-0.010	30.988	-0.243	-0.243	0.000	0.000	0.000	0.000
225	B	286	ARG	1	0.913	0.957	32.697	-8.489	-8.489	0.000	0.000	0.000	0.000
226	B	287	LYS	1	0.832	0.938	32.831	-8.090	-8.090	0.000	0.000	0.000	0.000
227	B	288	ARG	1	0.918	0.947	31.236	-8.553	-8.553	0.000	0.000	0.000	0.000
228	B	289	MET	0	0.014	0.012	28.090	-0.268	-0.268	0.000	0.000	0.000	0.000
229	B	290	VAL	0	0.015	0.010	29.705	0.244	0.244	0.000	0.000	0.000	0.000
230	B	291	PHE	0	0.030	0.006	26.909	-0.064	-0.064	0.000	0.000	0.000	0.000
231	B	292	ALA	0	0.017	0.009	31.267	-0.016	-0.016	0.000	0.000	0.000	0.000
232	B	293	TYR	0	0.040	0.000	31.516	0.183	0.183	0.000	0.000	0.000	0.000
233	B	294	GLY	0	0.030	0.030	33.669	-0.073	-0.073	0.000	0.000	0.000	0.000
234	B	295	LYS	1	0.947	0.973	37.090	-7.510	-7.510	0.000	0.000	0.000	0.000
235	B	296	ASN	0	-0.045	-0.015	34.639	-0.264	-0.264	0.000	0.000	0.000	0.000
236	B	297	TYR	0	0.022	-0.016	33.547	0.029	0.029	0.000	0.000	0.000	0.000
237	B	298	LEU	0	0.015	0.012	26.140	0.045	0.045	0.000	0.000	0.000	0.000
238	B	299	CYS	0	-0.097	-0.030	29.021	-0.050	-0.050	0.000	0.000	0.000	0.000
239	B	300	PHE	0	0.042	0.002	22.404	0.355	0.355	0.000	0.000	0.000	0.000
240	B	301	GLU	-1	-0.899	-0.949	24.489	10.134	10.134	0.000	0.000	0.000	0.000
241	B	302	ARG	1	0.931	0.970	19.779	-12.824	-12.824	0.000	0.000	0.000	0.000
242	B	303	VAL	0	-0.019	0.006	19.761	-0.453	-0.453	0.000	0.000	0.000	0.000
243	B	304	LYS	1	0.969	0.965	19.546	-11.830	-11.830	0.000	0.000	0.000	0.000
244	B	305	VAL	0	0.026	0.065	15.719	0.097	0.097	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:62:ASP)