FMO DATABASE

FMODB ID: VQGQ1

Calculation Name: 2ASB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ASB

Chain ID: A

ChEMBL ID:

UniProt ID: P9WIV3

Base Structure: X-ray

Registration Date: 2023-09-23

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	226
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2375060.75743
FMO2-HF: Nuclear repulsion	2291417.894041
FMO2-HF: Total energy	-83642.863389
FMO2-MP2: Total energy	-83889.92578

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:108:SER)

Summations of interaction energy for fragment #1(A:108:SER)

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.
-29.112	-61.269	75.778	-29.345	-14.274	-0.019

Interaction energy analysis for fragmet #1(A:108:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / q_NPA : 0.038

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	110	ARG	1	1.008	1.010	3.252	3.048	6.072	0.154	-1.738	-1.439	0.003
4	A	111	GLU	-1	-0.899	-0.961	5.822	-0.334	-0.334	0.000	0.000	0.000	0.000
5	A	112	GLY	0	0.011	0.000	8.956	-0.244	-0.244	0.000	0.000	0.000	0.000
6	A	113	GLU	-1	-1.026	-1.012	7.609	-3.097	-3.097	0.000	0.000	0.000	0.000
7	A	114	ILE	0	-0.021	-0.012	10.963	0.294	0.294	0.000	0.000	0.000	0.000
8	A	115	VAL	0	0.037	0.025	7.249	-0.237	-0.237	0.000	0.000	0.000	0.000
9	A	116	ALA	0	-0.038	-0.021	10.292	0.224	0.224	0.000	0.000	0.000	0.000
10	A	117	GLY	0	0.015	-0.003	10.842	0.027	0.027	0.000	0.000	0.000	0.000
11	A	118	VAL	0	-0.109	-0.048	12.992	-0.065	-0.065	0.000	0.000	0.000	0.000
12	A	119	ILE	0	-0.001	0.031	15.183	0.107	0.107	0.000	0.000	0.000	0.000
13	A	120	GLN	0	0.042	0.012	13.789	0.008	0.008	0.000	0.000	0.000	0.000
14	A	121	ARG	1	0.945	0.965	18.016	-0.299	-0.299	0.000	0.000	0.000	0.000
15	A	122	ASP	-1	-0.811	-0.897	18.622	0.597	0.597	0.000	0.000	0.000	0.000
16	A	123	SER	0	-0.050	-0.023	20.985	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	124	ARG	1	0.990	0.986	22.798	-0.387	-0.387	0.000	0.000	0.000	0.000
18	A	125	ALA	0	0.019	0.013	19.020	-0.026	-0.026	0.000	0.000	0.000	0.000
19	A	126	ASN	0	-0.001	-0.031	20.472	-0.038	-0.038	0.000	0.000	0.000	0.000
20	A	127	ALA	0	0.008	0.024	23.076	-0.028	-0.028	0.000	0.000	0.000	0.000
21	A	128	ARG	1	0.880	0.943	19.485	-0.453	-0.453	0.000	0.000	0.000	0.000
22	A	129	GLY	0	0.023	0.014	23.932	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	130	LEU	0	-0.059	-0.006	18.046	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	131	VAL	0	0.035	0.025	17.236	0.000	0.000	0.000	0.000	0.000	0.000
25	A	132	VAL	0	0.031	0.024	14.039	0.020	0.020	0.000	0.000	0.000	0.000
26	A	133	VAL	0	-0.003	0.000	12.296	-0.083	-0.083	0.000	0.000	0.000	0.000
27	A	134	ARG	1	0.972	0.998	11.217	-0.485	-0.485	0.000	0.000	0.000	0.000
28	A	135	ILE	0	-0.031	-0.045	6.392	-0.314	-0.314	0.000	0.000	0.000	0.000
29	A	136	GLY	0	-0.003	-0.022	5.471	0.571	0.571	0.000	0.000	0.000	0.000
30	A	137	THR	0	-0.074	-0.054	5.052	0.445	0.445	0.000	0.000	0.000	0.000
31	A	138	GLU	-1	-0.849	-0.873	1.554	-19.355	-31.243	28.137	-9.022	-7.227	-0.038
32	A	139	THR	0	-0.058	-0.105	1.580	-2.456	-26.632	47.467	-18.327	-4.963	0.013
33	A	140	LYS	1	0.932	0.963	3.597	-8.633	-8.049	0.022	-0.217	-0.390	0.003
34	A	141	ALA	0	-0.030	-0.010	5.710	0.612	0.612	0.000	0.000	0.000	0.000
35	A	142	SER	0	0.035	0.036	5.014	0.391	0.391	0.000	0.000	0.000	0.000
36	A	143	GLU	-1	-0.907	-0.951	7.040	0.517	0.517	0.000	0.000	0.000	0.000
37	A	144	GLY	0	0.020	0.020	8.434	0.320	0.320	0.000	0.000	0.000	0.000
38	A	145	VAL	0	-0.017	-0.007	10.140	-0.134	-0.134	0.000	0.000	0.000	0.000
39	A	146	ILE	0	-0.001	0.000	13.701	-0.045	-0.045	0.000	0.000	0.000	0.000
40	A	147	PRO	0	0.016	-0.004	15.635	0.000	0.000	0.000	0.000	0.000	0.000
41	A	148	ALA	0	0.069	0.028	18.806	-0.035	-0.035	0.000	0.000	0.000	0.000
42	A	149	ALA	0	-0.023	-0.013	21.527	-0.021	-0.021	0.000	0.000	0.000	0.000
43	A	150	GLU	-1	-0.893	-0.918	17.198	-0.037	-0.037	0.000	0.000	0.000	0.000
44	A	151	GLN	0	-0.073	-0.044	20.005	-0.034	-0.034	0.000	0.000	0.000	0.000
45	A	152	VAL	0	-0.006	-0.004	21.925	-0.018	-0.018	0.000	0.000	0.000	0.000
46	A	153	PRO	0	0.008	-0.003	24.575	0.014	0.014	0.000	0.000	0.000	0.000
47	A	154	GLY	0	0.001	0.000	27.990	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	155	GLU	-1	-0.779	-0.808	22.160	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	156	SER	0	0.000	0.004	25.691	0.023	0.023	0.000	0.000	0.000	0.000
50	A	157	TYR	0	0.016	-0.059	20.165	0.001	0.001	0.000	0.000	0.000	0.000
51	A	158	GLU	-1	-0.928	-0.958	22.444	0.170	0.170	0.000	0.000	0.000	0.000
52	A	159	HIS	0	0.032	0.016	20.562	0.024	0.024	0.000	0.000	0.000	0.000
53	A	160	GLY	0	-0.011	-0.012	20.264	-0.021	-0.021	0.000	0.000	0.000	0.000
54	A	161	ASN	0	0.025	0.021	20.946	-0.018	-0.018	0.000	0.000	0.000	0.000
55	A	162	ARG	1	0.897	0.947	14.026	0.004	0.004	0.000	0.000	0.000	0.000
56	A	163	LEU	0	0.015	0.014	15.897	-0.019	-0.019	0.000	0.000	0.000	0.000
57	A	164	ARG	1	0.930	0.959	14.572	0.297	0.297	0.000	0.000	0.000	0.000
58	A	165	CYS	0	-0.007	0.014	12.746	0.077	0.077	0.000	0.000	0.000	0.000
59	A	166	TYR	0	0.041	0.031	12.897	-0.175	-0.175	0.000	0.000	0.000	0.000
60	A	167	VAL	0	0.008	0.005	7.437	0.212	0.212	0.000	0.000	0.000	0.000
61	A	168	VAL	0	-0.009	-0.015	10.862	-0.151	-0.151	0.000	0.000	0.000	0.000
62	A	169	GLY	0	0.033	0.015	10.279	-0.088	-0.088	0.000	0.000	0.000	0.000
63	A	170	VAL	0	0.001	0.021	3.771	0.137	0.291	0.000	-0.033	-0.122	0.000
64	A	171	THR	0	-0.036	-0.019	7.219	-0.473	-0.473	0.000	0.000	0.000	0.000
65	A	172	ARG	1	0.980	0.984	8.536	0.161	0.161	0.000	0.000	0.000	0.000
66	A	173	GLY	0	0.070	0.049	9.399	-0.224	-0.224	0.000	0.000	0.000	0.000
67	A	174	ALA	0	-0.027	-0.021	12.120	-0.125	-0.125	0.000	0.000	0.000	0.000
68	A	175	ARG	1	0.947	0.951	12.865	-0.970	-0.970	0.000	0.000	0.000	0.000
69	A	176	GLU	-1	-0.928	-0.963	8.998	2.126	2.126	0.000	0.000	0.000	0.000
70	A	177	PRO	0	-0.071	-0.032	4.918	-0.755	-0.697	-0.001	-0.001	-0.055	0.000
71	A	178	LEU	0	0.037	0.039	7.600	0.337	0.337	0.000	0.000	0.000	0.000
72	A	179	ILE	0	0.021	0.013	4.305	-0.220	-0.133	-0.001	-0.007	-0.078	0.000
73	A	180	THR	0	-0.028	-0.017	8.400	-0.210	-0.210	0.000	0.000	0.000	0.000
74	A	181	LEU	0	-0.006	-0.016	9.468	-0.155	-0.155	0.000	0.000	0.000	0.000
75	A	182	SER	0	-0.023	-0.042	13.024	0.010	0.010	0.000	0.000	0.000	0.000
76	A	183	ARG	1	0.778	0.827	16.435	0.002	0.002	0.000	0.000	0.000	0.000
77	A	184	THR	0	0.026	0.025	19.100	-0.032	-0.032	0.000	0.000	0.000	0.000
78	A	185	HIS	0	0.046	0.036	17.614	-0.036	-0.036	0.000	0.000	0.000	0.000
79	A	186	PRO	0	0.060	0.014	20.007	-0.017	-0.017	0.000	0.000	0.000	0.000
80	A	187	ASN	0	0.001	-0.024	16.811	0.027	0.027	0.000	0.000	0.000	0.000
81	A	188	LEU	0	-0.032	0.000	16.547	-0.069	-0.069	0.000	0.000	0.000	0.000
82	A	189	VAL	0	0.035	0.020	18.756	-0.020	-0.020	0.000	0.000	0.000	0.000
83	A	190	ARG	1	0.871	0.935	20.010	0.359	0.359	0.000	0.000	0.000	0.000
84	A	191	LYS	1	0.932	0.967	13.174	1.083	1.083	0.000	0.000	0.000	0.000
85	A	192	LEU	0	0.009	0.009	17.892	-0.033	-0.033	0.000	0.000	0.000	0.000
86	A	193	PHE	0	0.033	0.003	19.558	0.015	0.015	0.000	0.000	0.000	0.000
87	A	194	SER	0	-0.042	-0.016	18.306	-0.024	-0.024	0.000	0.000	0.000	0.000
88	A	195	LEU	0	-0.028	-0.018	14.845	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	196	GLU	-1	-0.888	-0.946	18.881	-0.245	-0.245	0.000	0.000	0.000	0.000
90	A	197	VAL	0	-0.071	-0.027	22.456	0.040	0.040	0.000	0.000	0.000	0.000
91	A	198	PRO	0	0.008	0.008	22.702	-0.030	-0.030	0.000	0.000	0.000	0.000
92	A	199	GLU	-1	-0.752	-0.884	23.775	-0.312	-0.312	0.000	0.000	0.000	0.000
93	A	200	ILE	0	-0.079	-0.037	21.812	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	201	ALA	0	-0.062	-0.029	19.216	-0.032	-0.032	0.000	0.000	0.000	0.000
95	A	202	ASP	-1	-0.895	-0.918	20.551	-0.448	-0.448	0.000	0.000	0.000	0.000
96	A	203	GLY	0	0.014	0.017	23.025	0.006	0.006	0.000	0.000	0.000	0.000
97	A	204	SER	0	-0.021	-0.029	24.441	0.037	0.037	0.000	0.000	0.000	0.000
98	A	205	VAL	0	-0.055	-0.032	26.838	0.035	0.035	0.000	0.000	0.000	0.000
99	A	206	GLU	-1	-0.801	-0.891	25.822	-0.353	-0.353	0.000	0.000	0.000	0.000
100	A	207	ILE	0	-0.036	-0.018	23.353	0.030	0.030	0.000	0.000	0.000	0.000
101	A	208	VAL	0	0.002	0.012	25.882	-0.023	-0.023	0.000	0.000	0.000	0.000
102	A	209	ALA	0	-0.019	-0.016	27.477	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	210	VAL	0	0.006	-0.003	24.450	0.000	0.000	0.000	0.000	0.000	0.000
104	A	211	ALA	0	-0.037	-0.004	27.338	0.004	0.004	0.000	0.000	0.000	0.000
105	A	212	ARG	1	0.792	0.857	21.559	0.139	0.139	0.000	0.000	0.000	0.000
106	A	213	GLU	-1	-0.805	-0.880	27.919	-0.064	-0.064	0.000	0.000	0.000	0.000
107	A	214	ALA	0	0.013	-0.001	24.893	0.002	0.002	0.000	0.000	0.000	0.000
108	A	215	GLY	0	0.053	0.014	26.855	0.017	0.017	0.000	0.000	0.000	0.000
109	A	216	HIS	0	-0.089	-0.024	28.278	0.002	0.002	0.000	0.000	0.000	0.000
110	A	217	ARG	1	0.822	0.872	30.687	0.085	0.085	0.000	0.000	0.000	0.000
111	A	218	SER	0	-0.006	0.001	27.390	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	219	LYS	1	0.758	0.901	29.732	0.113	0.113	0.000	0.000	0.000	0.000
113	A	220	ILE	0	-0.005	-0.011	26.788	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	221	ALA	0	0.010	0.016	29.815	0.013	0.013	0.000	0.000	0.000	0.000
115	A	222	VAL	0	-0.014	-0.015	28.690	-0.023	-0.023	0.000	0.000	0.000	0.000
116	A	223	ARG	1	0.913	0.936	29.916	0.287	0.287	0.000	0.000	0.000	0.000
117	A	224	SER	0	0.005	0.002	30.495	-0.028	-0.028	0.000	0.000	0.000	0.000
118	A	225	ASN	0	-0.036	-0.014	27.472	0.028	0.028	0.000	0.000	0.000	0.000
119	A	226	VAL	0	0.007	0.008	30.883	0.002	0.002	0.000	0.000	0.000	0.000
120	A	227	ALA	0	0.019	0.004	33.579	0.011	0.011	0.000	0.000	0.000	0.000
121	A	228	GLY	0	0.008	-0.002	37.356	0.000	0.000	0.000	0.000	0.000	0.000
122	A	229	LEU	0	-0.013	0.014	30.789	0.009	0.009	0.000	0.000	0.000	0.000
123	A	230	ASN	0	0.004	0.001	35.474	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	231	ALA	0	0.079	0.030	31.709	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	232	LYS	1	0.954	0.987	31.604	0.138	0.138	0.000	0.000	0.000	0.000
126	A	233	GLY	0	-0.024	-0.021	32.845	0.001	0.001	0.000	0.000	0.000	0.000
127	A	234	ALA	0	0.035	0.027	29.420	0.003	0.003	0.000	0.000	0.000	0.000
128	A	235	CYS	0	-0.015	-0.001	28.222	-0.017	-0.017	0.000	0.000	0.000	0.000
129	A	236	ILE	0	-0.018	0.003	28.912	0.004	0.004	0.000	0.000	0.000	0.000
130	A	237	GLY	0	0.045	0.017	30.442	0.001	0.001	0.000	0.000	0.000	0.000
131	A	238	PRO	0	0.045	0.005	31.055	0.013	0.013	0.000	0.000	0.000	0.000
132	A	239	MET	0	-0.012	-0.009	33.209	0.003	0.003	0.000	0.000	0.000	0.000
133	A	240	GLY	0	0.009	0.009	32.957	0.008	0.008	0.000	0.000	0.000	0.000
134	A	241	GLN	0	-0.079	-0.046	28.147	0.006	0.006	0.000	0.000	0.000	0.000
135	A	242	ARG	1	0.886	0.948	26.597	0.258	0.258	0.000	0.000	0.000	0.000
136	A	243	VAL	0	0.049	0.023	26.478	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	244	ARG	1	0.915	0.945	28.065	0.098	0.098	0.000	0.000	0.000	0.000
138	A	245	ASN	0	0.010	0.017	24.085	0.040	0.040	0.000	0.000	0.000	0.000
139	A	246	VAL	0	0.009	0.016	23.138	0.001	0.001	0.000	0.000	0.000	0.000
140	A	247	MET	0	-0.064	-0.024	24.544	0.017	0.017	0.000	0.000	0.000	0.000
141	A	248	SER	0	-0.042	-0.020	25.950	0.022	0.022	0.000	0.000	0.000	0.000
142	A	249	GLU	-1	-0.830	-0.894	19.289	-0.128	-0.128	0.000	0.000	0.000	0.000
143	A	250	LEU	0	-0.062	-0.020	21.512	0.015	0.015	0.000	0.000	0.000	0.000
144	A	251	SER	0	0.003	-0.017	24.080	0.016	0.016	0.000	0.000	0.000	0.000
145	A	252	GLY	0	-0.025	-0.011	26.447	0.012	0.012	0.000	0.000	0.000	0.000
146	A	253	GLU	-1	-0.770	-0.829	26.331	-0.114	-0.114	0.000	0.000	0.000	0.000
147	A	254	LYS	1	0.939	0.950	29.094	0.053	0.053	0.000	0.000	0.000	0.000
148	A	255	ILE	0	0.030	0.002	26.484	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	256	ASP	-1	-0.808	-0.861	30.717	-0.104	-0.104	0.000	0.000	0.000	0.000
150	A	257	ILE	0	-0.004	-0.021	29.813	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	258	ILE	0	-0.094	-0.031	32.755	0.012	0.012	0.000	0.000	0.000	0.000
152	A	259	ASP	-1	-0.828	-0.928	33.721	-0.180	-0.180	0.000	0.000	0.000	0.000
153	A	260	TYR	0	-0.055	-0.036	33.067	0.007	0.007	0.000	0.000	0.000	0.000
154	A	261	ASP	-1	-0.875	-0.953	35.165	-0.142	-0.142	0.000	0.000	0.000	0.000
155	A	262	ASP	-1	-0.866	-0.940	37.019	-0.189	-0.189	0.000	0.000	0.000	0.000
156	A	263	ASP	-1	-0.902	-0.948	38.958	-0.111	-0.111	0.000	0.000	0.000	0.000
157	A	264	PRO	0	0.010	-0.002	40.573	0.001	0.001	0.000	0.000	0.000	0.000
158	A	265	ALA	0	0.023	0.013	41.641	0.002	0.002	0.000	0.000	0.000	0.000
159	A	266	ARG	1	0.937	0.975	42.623	0.120	0.120	0.000	0.000	0.000	0.000
160	A	267	PHE	0	0.023	0.025	33.595	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	268	VAL	0	0.001	-0.012	39.296	0.000	0.000	0.000	0.000	0.000	0.000
162	A	269	ALA	0	-0.008	-0.012	41.035	0.004	0.004	0.000	0.000	0.000	0.000
163	A	270	ASN	0	-0.055	-0.030	38.785	0.010	0.010	0.000	0.000	0.000	0.000
164	A	271	ALA	0	-0.001	-0.012	36.953	0.000	0.000	0.000	0.000	0.000	0.000
165	A	272	LEU	0	-0.008	0.001	38.045	0.003	0.003	0.000	0.000	0.000	0.000
166	A	273	SER	0	0.018	0.041	38.992	0.009	0.009	0.000	0.000	0.000	0.000
167	A	274	PRO	0	-0.031	-0.050	38.417	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	275	ALA	0	-0.030	0.009	41.256	0.004	0.004	0.000	0.000	0.000	0.000
169	A	276	LYS	1	0.899	0.944	44.037	0.082	0.082	0.000	0.000	0.000	0.000
170	A	277	VAL	0	0.011	0.003	45.598	0.003	0.003	0.000	0.000	0.000	0.000
171	A	278	VAL	0	-0.021	-0.013	48.423	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	279	SER	0	-0.027	-0.021	50.644	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	280	VAL	0	0.041	0.019	45.113	0.001	0.001	0.000	0.000	0.000	0.000
174	A	281	SER	0	-0.039	-0.010	48.468	0.000	0.000	0.000	0.000	0.000	0.000
175	A	282	VAL	0	0.046	0.019	46.046	0.000	0.000	0.000	0.000	0.000	0.000
176	A	283	ILE	0	-0.071	-0.042	48.150	0.004	0.004	0.000	0.000	0.000	0.000
177	A	284	ASP	-1	-0.752	-0.853	46.393	-0.081	-0.081	0.000	0.000	0.000	0.000
178	A	285	GLN	0	-0.029	-0.019	45.741	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	286	THR	0	-0.046	-0.014	44.071	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	287	ALA	0	-0.025	-0.054	42.817	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	288	ARG	1	0.914	0.979	35.390	0.131	0.131	0.000	0.000	0.000	0.000
182	A	289	ALA	0	-0.004	0.001	42.157	0.000	0.000	0.000	0.000	0.000	0.000
183	A	290	ALA	0	0.027	0.001	44.378	0.000	0.000	0.000	0.000	0.000	0.000
184	A	291	ARG	1	0.943	0.979	46.037	0.063	0.063	0.000	0.000	0.000	0.000
185	A	292	VAL	0	-0.021	-0.015	45.043	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	293	VAL	0	0.019	0.027	48.498	0.003	0.003	0.000	0.000	0.000	0.000
187	A	294	VAL	0	-0.009	-0.006	47.279	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	295	PRO	0	0.039	0.016	50.294	0.003	0.003	0.000	0.000	0.000	0.000
189	A	296	ASP	-1	-0.819	-0.933	52.144	-0.042	-0.042	0.000	0.000	0.000	0.000
190	A	297	PHE	0	-0.015	-0.010	51.198	0.000	0.000	0.000	0.000	0.000	0.000
191	A	298	GLN	0	-0.022	-0.014	47.867	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	299	LEU	0	0.055	0.035	48.082	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	300	SER	0	0.016	-0.008	47.559	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	301	LEU	0	-0.062	-0.018	42.944	0.000	0.000	0.000	0.000	0.000	0.000
195	A	302	ALA	0	0.018	0.000	43.387	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	303	ILE	0	0.029	0.031	43.039	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	304	GLY	0	0.039	0.014	41.421	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	305	LYS	1	0.983	0.984	40.106	0.023	0.023	0.000	0.000	0.000	0.000
199	A	306	GLU	-1	-0.929	-0.966	39.160	-0.024	-0.024	0.000	0.000	0.000	0.000
200	A	307	GLY	0	0.019	0.013	40.512	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	308	GLN	0	-0.014	-0.009	34.579	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	309	ASN	0	-0.042	-0.013	37.041	-0.013	-0.013	0.000	0.000	0.000	0.000
203	A	310	ALA	0	0.071	0.022	38.514	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	311	ARG	1	0.781	0.868	35.042	0.054	0.054	0.000	0.000	0.000	0.000
205	A	312	LEU	0	-0.020	-0.024	31.782	-0.008	-0.008	0.000	0.000	0.000	0.000
206	A	313	ALA	0	0.030	0.022	34.351	-0.012	-0.012	0.000	0.000	0.000	0.000
207	A	314	ALA	0	0.033	0.019	36.658	-0.008	-0.008	0.000	0.000	0.000	0.000
208	A	315	ARG	1	0.833	0.915	28.290	0.114	0.114	0.000	0.000	0.000	0.000
209	A	316	LEU	0	-0.073	-0.023	30.670	-0.010	-0.010	0.000	0.000	0.000	0.000
210	A	317	THR	0	0.007	-0.010	32.893	-0.009	-0.009	0.000	0.000	0.000	0.000
211	A	318	GLY	0	-0.041	-0.011	35.298	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	319	TRP	0	-0.038	0.000	35.853	0.008	0.008	0.000	0.000	0.000	0.000
213	A	320	ARG	1	0.940	0.958	39.489	0.081	0.081	0.000	0.000	0.000	0.000
214	A	321	ILE	0	-0.003	-0.003	39.812	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	322	ASP	-1	-0.925	-0.952	43.434	-0.054	-0.054	0.000	0.000	0.000	0.000
216	A	323	ILE	0	-0.011	-0.015	43.838	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	324	ARG	1	0.907	0.956	48.051	0.058	0.058	0.000	0.000	0.000	0.000
218	A	325	GLY	0	0.030	0.018	51.662	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	326	ASP	-1	-0.879	-0.943	53.520	-0.050	-0.050	0.000	0.000	0.000	0.000
220	A	327	ALA	0	0.001	0.019	56.401	0.001	0.001	0.000	0.000	0.000	0.000
221	A	328	PRO	0	-0.033	-0.032	58.950	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	329	PRO	0	-0.008	0.010	59.979	0.001	0.001	0.000	0.000	0.000	0.000
223	A	330	PRO	0	-0.006	-0.012	61.135	0.001	0.001	0.000	0.000	0.000	0.000
224	A	331	PRO	0	0.000	-0.009	64.165	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	332	PRO	0	-0.003	0.010	66.558	0.001	0.001	0.000	0.000	0.000	0.000
226	A	333	GLY	0	0.014	0.022	67.574	0.001	0.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:108:SER)