FMO DATABASE

FMODB ID: 1NLNZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2376307.261688
FMO2-HF: Nuclear repulsion	2292662.572425
FMO2-HF: Total energy	-83644.689263
FMO2-MP2: Total energy	-83891.607121

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.
-39.401	-49.184	42.777	-20.07	-12.926	-0.064

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 : -0.032 / q_NPA : 0.018

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	0.916	0.955	3.721	3.012	5.670	0.006	-1.479	-1.185	0.004
4	A	111	GLU	-1	-0.926	-0.965	6.255	-0.348	-0.348	0.000	0.000	0.000	0.000
5	A	112	GLY	0	0.048	0.021	9.386	-0.228	-0.228	0.000	0.000	0.000	0.000
6	A	113	GLU	-1	-0.875	-0.917	7.961	-2.071	-2.071	0.000	0.000	0.000	0.000
7	A	114	ILE	0	-0.025	-0.012	11.007	0.284	0.284	0.000	0.000	0.000	0.000
8	A	115	VAL	0	0.015	0.007	7.277	-0.276	-0.276	0.000	0.000	0.000	0.000
9	A	116	ALA	0	-0.022	-0.007	10.287	0.240	0.240	0.000	0.000	0.000	0.000
10	A	117	GLY	0	0.015	-0.003	10.759	0.002	0.002	0.000	0.000	0.000	0.000
11	A	118	VAL	0	-0.098	-0.043	12.881	-0.057	-0.057	0.000	0.000	0.000	0.000
12	A	119	ILE	0	-0.005	0.029	15.144	0.106	0.106	0.000	0.000	0.000	0.000
13	A	120	GLN	0	-0.034	-0.018	13.829	-0.027	-0.027	0.000	0.000	0.000	0.000
14	A	121	ARG	1	0.947	0.969	17.984	-0.276	-0.276	0.000	0.000	0.000	0.000
15	A	122	ASP	-1	-0.798	-0.898	18.732	0.580	0.580	0.000	0.000	0.000	0.000
16	A	123	SER	0	-0.045	-0.020	20.970	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	124	ARG	1	0.993	0.988	22.648	-0.391	-0.391	0.000	0.000	0.000	0.000
18	A	125	ALA	0	0.002	0.002	19.016	-0.024	-0.024	0.000	0.000	0.000	0.000
19	A	126	ASN	0	0.010	-0.019	20.689	-0.037	-0.037	0.000	0.000	0.000	0.000
20	A	127	ALA	0	0.003	0.020	23.072	-0.028	-0.028	0.000	0.000	0.000	0.000
21	A	128	ARG	1	0.888	0.949	19.394	-0.452	-0.452	0.000	0.000	0.000	0.000
22	A	129	GLY	0	0.021	0.011	23.946	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	130	LEU	0	-0.061	-0.010	18.240	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	131	VAL	0	0.036	0.019	17.383	0.000	0.000	0.000	0.000	0.000	0.000
25	A	132	VAL	0	0.018	0.021	14.020	0.021	0.021	0.000	0.000	0.000	0.000
26	A	133	VAL	0	0.001	-0.001	12.413	-0.083	-0.083	0.000	0.000	0.000	0.000
27	A	134	ARG	1	0.978	1.004	11.182	-0.454	-0.454	0.000	0.000	0.000	0.000
28	A	135	ILE	0	0.000	-0.030	6.258	-0.280	-0.280	0.000	0.000	0.000	0.000
29	A	136	GLY	0	0.003	-0.019	5.303	0.581	0.581	0.000	0.000	0.000	0.000
30	A	137	THR	0	-0.056	-0.022	5.005	0.464	0.464	0.000	0.000	0.000	0.000
31	A	138	GLU	-1	-0.799	-0.904	1.987	-28.785	-28.395	12.981	-6.829	-6.541	-0.074
32	A	139	THR	0	-0.060	-0.078	1.690	-3.751	-17.474	29.773	-11.573	-4.477	0.004
33	A	140	LYS	1	0.922	0.962	3.425	-8.794	-8.327	0.020	-0.128	-0.359	0.002
34	A	141	ALA	0	-0.016	-0.007	5.531	0.710	0.710	0.000	0.000	0.000	0.000
35	A	142	SER	0	0.031	0.028	4.771	0.117	0.196	-0.001	-0.003	-0.075	0.000
36	A	143	GLU	-1	-0.882	-0.938	7.003	0.431	0.431	0.000	0.000	0.000	0.000
37	A	144	GLY	0	0.010	0.019	8.433	0.364	0.364	0.000	0.000	0.000	0.000
38	A	145	VAL	0	-0.027	-0.016	10.138	-0.136	-0.136	0.000	0.000	0.000	0.000
39	A	146	ILE	0	0.011	0.012	13.706	-0.046	-0.046	0.000	0.000	0.000	0.000
40	A	147	PRO	0	0.021	0.000	15.710	0.002	0.002	0.000	0.000	0.000	0.000
41	A	148	ALA	0	0.063	0.023	18.823	-0.036	-0.036	0.000	0.000	0.000	0.000
42	A	149	ALA	0	-0.025	-0.010	21.538	-0.021	-0.021	0.000	0.000	0.000	0.000
43	A	150	GLU	-1	-0.883	-0.908	17.371	-0.049	-0.049	0.000	0.000	0.000	0.000
44	A	151	GLN	0	-0.066	-0.039	20.010	-0.034	-0.034	0.000	0.000	0.000	0.000
45	A	152	VAL	0	-0.009	-0.008	21.926	-0.016	-0.016	0.000	0.000	0.000	0.000
46	A	153	PRO	0	0.012	-0.002	24.572	0.014	0.014	0.000	0.000	0.000	0.000
47	A	154	GLY	0	-0.005	-0.003	27.987	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	155	GLU	-1	-0.780	-0.803	22.009	-0.033	-0.033	0.000	0.000	0.000	0.000
49	A	156	SER	0	-0.039	-0.035	25.668	0.022	0.022	0.000	0.000	0.000	0.000
50	A	157	TYR	0	0.000	-0.064	20.168	0.001	0.001	0.000	0.000	0.000	0.000
51	A	158	GLU	-1	-0.865	-0.905	22.420	0.141	0.141	0.000	0.000	0.000	0.000
52	A	159	HIS	0	0.033	0.008	20.627	0.020	0.020	0.000	0.000	0.000	0.000
53	A	160	GLY	0	-0.015	-0.012	20.224	-0.021	-0.021	0.000	0.000	0.000	0.000
54	A	161	ASN	0	0.007	0.013	20.807	-0.026	-0.026	0.000	0.000	0.000	0.000
55	A	162	ARG	1	0.911	0.952	14.340	0.074	0.074	0.000	0.000	0.000	0.000
56	A	163	LEU	0	0.015	0.015	15.933	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	164	ARG	1	0.818	0.886	14.539	0.336	0.336	0.000	0.000	0.000	0.000
58	A	165	CYS	0	-0.008	0.014	12.813	0.088	0.088	0.000	0.000	0.000	0.000
59	A	166	TYR	0	0.043	0.026	12.883	-0.167	-0.167	0.000	0.000	0.000	0.000
60	A	167	VAL	0	0.003	0.002	7.696	0.208	0.208	0.000	0.000	0.000	0.000
61	A	168	VAL	0	-0.004	-0.014	11.096	-0.137	-0.137	0.000	0.000	0.000	0.000
62	A	169	GLY	0	0.046	0.022	10.459	-0.077	-0.077	0.000	0.000	0.000	0.000
63	A	170	VAL	0	-0.016	0.012	3.775	0.166	0.312	0.000	-0.035	-0.112	0.000
64	A	171	THR	0	-0.022	-0.014	7.237	-0.443	-0.443	0.000	0.000	0.000	0.000
65	A	172	ARG	1	0.977	0.985	8.122	0.173	0.173	0.000	0.000	0.000	0.000
66	A	173	GLY	0	0.066	0.047	9.008	-0.218	-0.218	0.000	0.000	0.000	0.000
67	A	174	ALA	0	-0.033	-0.026	11.690	-0.132	-0.132	0.000	0.000	0.000	0.000
68	A	175	ARG	1	0.916	0.950	12.626	-1.135	-1.135	0.000	0.000	0.000	0.000
69	A	176	GLU	-1	-0.877	-0.941	8.727	1.947	1.947	0.000	0.000	0.000	0.000
70	A	177	PRO	0	-0.073	-0.039	4.517	-0.830	-0.747	-0.001	-0.008	-0.075	0.000
71	A	178	LEU	0	0.023	0.031	7.303	0.397	0.397	0.000	0.000	0.000	0.000
72	A	179	ILE	0	0.018	0.009	4.092	-0.238	-0.121	-0.001	-0.015	-0.102	0.000
73	A	180	THR	0	-0.039	-0.023	8.351	-0.205	-0.205	0.000	0.000	0.000	0.000
74	A	181	LEU	0	-0.004	-0.011	9.415	-0.159	-0.159	0.000	0.000	0.000	0.000
75	A	182	SER	0	-0.020	-0.050	13.033	0.017	0.017	0.000	0.000	0.000	0.000
76	A	183	ARG	1	0.775	0.817	16.442	0.026	0.026	0.000	0.000	0.000	0.000
77	A	184	THR	0	0.027	0.025	19.096	-0.033	-0.033	0.000	0.000	0.000	0.000
78	A	185	HIS	0	0.051	0.039	18.066	-0.037	-0.037	0.000	0.000	0.000	0.000
79	A	186	PRO	0	0.052	0.011	20.251	-0.020	-0.020	0.000	0.000	0.000	0.000
80	A	187	ASN	0	0.003	-0.022	17.382	0.019	0.019	0.000	0.000	0.000	0.000
81	A	188	LEU	0	-0.023	0.006	16.542	-0.070	-0.070	0.000	0.000	0.000	0.000
82	A	189	VAL	0	0.027	0.014	18.756	-0.021	-0.021	0.000	0.000	0.000	0.000
83	A	190	ARG	1	0.877	0.933	20.097	0.356	0.356	0.000	0.000	0.000	0.000
84	A	191	LYS	1	0.880	0.924	12.896	1.157	1.157	0.000	0.000	0.000	0.000
85	A	192	LEU	0	0.005	0.008	17.987	-0.034	-0.034	0.000	0.000	0.000	0.000
86	A	193	PHE	0	0.029	-0.002	19.623	0.015	0.015	0.000	0.000	0.000	0.000
87	A	194	SER	0	-0.016	-0.004	18.376	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	195	LEU	0	-0.058	-0.027	14.810	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	196	GLU	-1	-0.854	-0.917	18.972	-0.285	-0.285	0.000	0.000	0.000	0.000
90	A	197	VAL	0	-0.060	-0.020	22.537	0.041	0.041	0.000	0.000	0.000	0.000
91	A	198	PRO	0	0.008	0.009	22.829	-0.029	-0.029	0.000	0.000	0.000	0.000
92	A	199	GLU	-1	-0.722	-0.862	23.906	-0.321	-0.321	0.000	0.000	0.000	0.000
93	A	200	ILE	0	-0.076	-0.037	22.024	0.002	0.002	0.000	0.000	0.000	0.000
94	A	201	ALA	0	-0.052	-0.025	19.424	-0.031	-0.031	0.000	0.000	0.000	0.000
95	A	202	ASP	-1	-0.901	-0.923	20.712	-0.452	-0.452	0.000	0.000	0.000	0.000
96	A	203	GLY	0	0.007	0.013	23.196	0.008	0.008	0.000	0.000	0.000	0.000
97	A	204	SER	0	-0.036	-0.041	24.530	0.038	0.038	0.000	0.000	0.000	0.000
98	A	205	VAL	0	-0.058	-0.038	26.923	0.036	0.036	0.000	0.000	0.000	0.000
99	A	206	GLU	-1	-0.754	-0.843	25.908	-0.357	-0.357	0.000	0.000	0.000	0.000
100	A	207	ILE	0	-0.011	-0.009	23.355	0.030	0.030	0.000	0.000	0.000	0.000
101	A	208	VAL	0	0.000	0.010	25.932	-0.021	-0.021	0.000	0.000	0.000	0.000
102	A	209	ALA	0	-0.023	-0.015	27.762	0.000	0.000	0.000	0.000	0.000	0.000
103	A	210	VAL	0	0.007	-0.004	24.643	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	211	ALA	0	-0.028	0.006	27.629	0.005	0.005	0.000	0.000	0.000	0.000
105	A	212	ARG	1	0.822	0.876	21.628	0.150	0.150	0.000	0.000	0.000	0.000
106	A	213	GLU	-1	-0.792	-0.866	28.192	-0.070	-0.070	0.000	0.000	0.000	0.000
107	A	214	ALA	0	0.016	0.006	24.894	0.002	0.002	0.000	0.000	0.000	0.000
108	A	215	GLY	0	0.053	0.015	26.854	0.017	0.017	0.000	0.000	0.000	0.000
109	A	216	HIS	0	-0.092	-0.029	28.270	0.002	0.002	0.000	0.000	0.000	0.000
110	A	217	ARG	1	0.821	0.877	30.688	0.093	0.093	0.000	0.000	0.000	0.000
111	A	218	SER	0	-0.011	-0.012	27.320	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	219	LYS	1	0.780	0.904	29.749	0.116	0.116	0.000	0.000	0.000	0.000
113	A	220	ILE	0	-0.007	-0.013	26.758	-0.010	-0.010	0.000	0.000	0.000	0.000
114	A	221	ALA	0	0.010	0.017	29.874	0.013	0.013	0.000	0.000	0.000	0.000
115	A	222	VAL	0	-0.017	-0.015	28.615	-0.023	-0.023	0.000	0.000	0.000	0.000
116	A	223	ARG	1	0.883	0.919	30.237	0.277	0.277	0.000	0.000	0.000	0.000
117	A	224	SER	0	0.002	0.000	30.568	-0.028	-0.028	0.000	0.000	0.000	0.000
118	A	225	ASN	0	-0.047	-0.026	27.541	0.031	0.031	0.000	0.000	0.000	0.000
119	A	226	VAL	0	0.001	0.006	30.957	0.002	0.002	0.000	0.000	0.000	0.000
120	A	227	ALA	0	0.023	0.004	33.668	0.011	0.011	0.000	0.000	0.000	0.000
121	A	228	GLY	0	0.011	0.000	37.445	0.000	0.000	0.000	0.000	0.000	0.000
122	A	229	LEU	0	-0.020	0.012	30.900	0.008	0.008	0.000	0.000	0.000	0.000
123	A	230	ASN	0	0.000	-0.002	35.626	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	231	ALA	0	0.080	0.032	31.905	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	232	LYS	1	0.915	0.949	31.725	0.141	0.141	0.000	0.000	0.000	0.000
126	A	233	GLY	0	-0.022	-0.020	32.947	0.000	0.000	0.000	0.000	0.000	0.000
127	A	234	ALA	0	0.027	0.027	29.554	0.002	0.002	0.000	0.000	0.000	0.000
128	A	235	CYS	0	-0.010	0.003	28.322	-0.018	-0.018	0.000	0.000	0.000	0.000
129	A	236	ILE	0	-0.018	-0.002	28.995	0.003	0.003	0.000	0.000	0.000	0.000
130	A	237	GLY	0	0.050	0.024	30.513	0.000	0.000	0.000	0.000	0.000	0.000
131	A	238	PRO	0	0.042	0.004	31.235	0.014	0.014	0.000	0.000	0.000	0.000
132	A	239	MET	0	-0.013	-0.009	33.266	0.002	0.002	0.000	0.000	0.000	0.000
133	A	240	GLY	0	0.020	0.014	33.025	0.007	0.007	0.000	0.000	0.000	0.000
134	A	241	GLN	0	-0.085	-0.053	28.232	0.008	0.008	0.000	0.000	0.000	0.000
135	A	242	ARG	1	0.848	0.909	26.526	0.272	0.272	0.000	0.000	0.000	0.000
136	A	243	VAL	0	0.050	0.019	26.529	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	244	ARG	1	0.921	0.957	28.101	0.111	0.111	0.000	0.000	0.000	0.000
138	A	245	ASN	0	0.011	0.022	24.088	0.040	0.040	0.000	0.000	0.000	0.000
139	A	246	VAL	0	0.006	0.013	22.958	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	247	MET	0	-0.048	-0.018	24.561	0.016	0.016	0.000	0.000	0.000	0.000
141	A	248	SER	0	-0.052	-0.037	25.780	0.021	0.021	0.000	0.000	0.000	0.000
142	A	249	GLU	-1	-0.777	-0.852	19.177	-0.182	-0.182	0.000	0.000	0.000	0.000
143	A	250	LEU	0	-0.051	-0.015	21.461	0.015	0.015	0.000	0.000	0.000	0.000
144	A	251	SER	0	0.004	-0.021	24.058	0.017	0.017	0.000	0.000	0.000	0.000
145	A	252	GLY	0	-0.004	0.003	26.420	0.014	0.014	0.000	0.000	0.000	0.000
146	A	253	GLU	-1	-0.786	-0.843	26.286	-0.126	-0.126	0.000	0.000	0.000	0.000
147	A	254	LYS	1	0.894	0.932	29.077	0.063	0.063	0.000	0.000	0.000	0.000
148	A	255	ILE	0	0.033	0.002	26.384	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	256	ASP	-1	-0.799	-0.856	30.759	-0.109	-0.109	0.000	0.000	0.000	0.000
150	A	257	ILE	0	-0.014	-0.011	29.768	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	258	ILE	0	-0.078	-0.029	32.838	0.012	0.012	0.000	0.000	0.000	0.000
152	A	259	ASP	-1	-0.796	-0.887	33.776	-0.177	-0.177	0.000	0.000	0.000	0.000
153	A	260	TYR	0	-0.068	-0.071	33.159	0.007	0.007	0.000	0.000	0.000	0.000
154	A	261	ASP	-1	-0.797	-0.884	35.217	-0.140	-0.140	0.000	0.000	0.000	0.000
155	A	262	ASP	-1	-0.826	-0.898	36.881	-0.189	-0.189	0.000	0.000	0.000	0.000
156	A	263	ASP	-1	-0.892	-0.945	39.027	-0.111	-0.111	0.000	0.000	0.000	0.000
157	A	264	PRO	0	0.005	-0.003	40.845	0.000	0.000	0.000	0.000	0.000	0.000
158	A	265	ALA	0	0.013	0.008	41.913	0.001	0.001	0.000	0.000	0.000	0.000
159	A	266	ARG	1	0.868	0.912	42.817	0.129	0.129	0.000	0.000	0.000	0.000
160	A	267	PHE	0	0.016	0.021	33.741	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	268	VAL	0	-0.003	-0.017	39.455	0.000	0.000	0.000	0.000	0.000	0.000
162	A	269	ALA	0	-0.001	-0.005	41.294	0.003	0.003	0.000	0.000	0.000	0.000
163	A	270	ASN	0	-0.049	-0.026	38.869	0.009	0.009	0.000	0.000	0.000	0.000
164	A	271	ALA	0	-0.007	-0.018	37.242	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	272	LEU	0	-0.008	0.000	38.186	0.002	0.002	0.000	0.000	0.000	0.000
166	A	273	SER	0	0.005	0.030	38.996	0.010	0.010	0.000	0.000	0.000	0.000
167	A	274	PRO	0	-0.008	-0.036	38.404	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	275	ALA	0	-0.008	0.016	41.307	0.004	0.004	0.000	0.000	0.000	0.000
169	A	276	LYS	1	0.850	0.923	42.963	0.088	0.088	0.000	0.000	0.000	0.000
170	A	277	VAL	0	0.002	0.000	45.695	0.003	0.003	0.000	0.000	0.000	0.000
171	A	278	VAL	0	-0.013	-0.004	48.511	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	279	SER	0	-0.011	-0.016	50.779	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	280	VAL	0	0.029	0.016	45.394	0.001	0.001	0.000	0.000	0.000	0.000
174	A	281	SER	0	-0.024	-0.002	48.751	0.000	0.000	0.000	0.000	0.000	0.000
175	A	282	VAL	0	0.030	0.011	46.342	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	283	ILE	0	-0.069	-0.036	48.623	0.003	0.003	0.000	0.000	0.000	0.000
177	A	284	ASP	-1	-0.768	-0.897	47.631	-0.077	-0.077	0.000	0.000	0.000	0.000
178	A	285	GLN	0	-0.008	-0.009	46.223	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	286	THR	0	-0.043	-0.021	44.544	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	287	ALA	0	-0.051	-0.025	43.263	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	288	ARG	1	0.878	0.960	36.163	0.128	0.128	0.000	0.000	0.000	0.000
182	A	289	ALA	0	-0.019	-0.005	42.599	0.000	0.000	0.000	0.000	0.000	0.000
183	A	290	ALA	0	0.029	0.004	44.805	0.000	0.000	0.000	0.000	0.000	0.000
184	A	291	ARG	1	0.862	0.933	46.495	0.063	0.063	0.000	0.000	0.000	0.000
185	A	292	VAL	0	-0.033	-0.025	45.417	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	293	VAL	0	0.029	0.031	48.875	0.003	0.003	0.000	0.000	0.000	0.000
187	A	294	VAL	0	-0.012	-0.007	47.470	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	295	PRO	0	0.051	0.020	50.388	0.003	0.003	0.000	0.000	0.000	0.000
189	A	296	ASP	-1	-0.849	-0.943	52.176	-0.044	-0.044	0.000	0.000	0.000	0.000
190	A	297	PHE	0	-0.008	-0.008	51.457	0.000	0.000	0.000	0.000	0.000	0.000
191	A	298	GLN	0	-0.037	-0.018	48.152	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	299	LEU	0	0.058	0.035	48.097	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	300	SER	0	0.016	-0.011	47.688	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	301	LEU	0	-0.051	-0.013	42.886	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	302	ALA	0	0.018	0.000	43.403	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	303	ILE	0	0.019	0.025	43.245	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	304	GLY	0	0.037	0.015	41.465	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	305	LYS	1	0.864	0.910	39.458	0.028	0.028	0.000	0.000	0.000	0.000
199	A	306	GLU	-1	-0.805	-0.894	39.427	-0.028	-0.028	0.000	0.000	0.000	0.000
200	A	307	GLY	0	0.021	0.017	40.734	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	308	GLN	0	-0.034	-0.033	34.059	-0.007	-0.007	0.000	0.000	0.000	0.000
202	A	309	ASN	0	-0.053	-0.021	37.289	-0.014	-0.014	0.000	0.000	0.000	0.000
203	A	310	ALA	0	0.075	0.025	38.799	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	311	ARG	1	0.792	0.881	35.245	0.057	0.057	0.000	0.000	0.000	0.000
205	A	312	LEU	0	-0.028	-0.028	31.999	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	313	ALA	0	0.032	0.022	34.698	-0.012	-0.012	0.000	0.000	0.000	0.000
207	A	314	ALA	0	0.034	0.025	37.087	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	315	ARG	1	0.799	0.893	28.952	0.110	0.110	0.000	0.000	0.000	0.000
209	A	316	LEU	0	-0.071	-0.025	31.043	-0.010	-0.010	0.000	0.000	0.000	0.000
210	A	317	THR	0	0.013	-0.007	33.282	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	318	GLY	0	-0.033	-0.012	35.731	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	319	TRP	0	-0.009	0.011	36.307	0.008	0.008	0.000	0.000	0.000	0.000
213	A	320	ARG	1	0.947	0.963	39.920	0.080	0.080	0.000	0.000	0.000	0.000
214	A	321	ILE	0	0.014	0.008	40.155	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	322	ASP	-1	-0.815	-0.872	43.857	-0.055	-0.055	0.000	0.000	0.000	0.000
216	A	323	ILE	0	-0.003	-0.010	43.988	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	324	ARG	1	0.852	0.910	48.386	0.057	0.057	0.000	0.000	0.000	0.000
218	A	325	GLY	0	0.052	0.027	51.972	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	326	ASP	-1	-0.866	-0.937	53.768	-0.052	-0.052	0.000	0.000	0.000	0.000
220	A	327	ALA	0	-0.001	0.019	56.611	0.001	0.001	0.000	0.000	0.000	0.000
221	A	328	PRO	0	-0.025	-0.028	59.157	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	329	PRO	0	-0.014	0.004	59.743	0.001	0.001	0.000	0.000	0.000	0.000
223	A	330	PRO	0	0.004	-0.005	61.284	0.001	0.001	0.000	0.000	0.000	0.000
224	A	331	PRO	0	-0.001	-0.011	64.461	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	332	PRO	0	-0.004	0.007	66.735	0.001	0.001	0.000	0.000	0.000	0.000
226	A	333	GLY	0	0.011	0.022	67.971	0.001	0.001	0.000	0.000	0.000	0.000

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