FMO DATABASE

FMODB ID: G5251

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2378716.774471
FMO2-HF: Nuclear repulsion	2295071.573508
FMO2-HF: Total energy	-83645.200963
FMO2-MP2: Total energy	-83891.99423

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.
-36.435	-47.053	39.431	-17.11	-11.703	-0.056

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 : -0.018 / q_NPA : 0.023

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	0.830	0.909	3.743	4.003	6.191	0.012	-1.187	-1.013	0.003
4	A	111	GLU	-1	-0.911	-0.966	6.156	-0.515	-0.515	0.000	0.000	0.000	0.000
5	A	112	GLY	0	0.079	0.046	9.598	-0.193	-0.193	0.000	0.000	0.000	0.000
6	A	113	GLU	-1	-0.868	-0.909	8.105	-1.910	-1.910	0.000	0.000	0.000	0.000
7	A	114	ILE	0	-0.030	-0.019	11.069	0.274	0.274	0.000	0.000	0.000	0.000
8	A	115	VAL	0	0.005	0.012	7.757	-0.264	-0.264	0.000	0.000	0.000	0.000
9	A	116	ALA	0	0.008	-0.004	10.509	0.236	0.236	0.000	0.000	0.000	0.000
10	A	117	GLY	0	0.020	0.007	11.179	-0.028	-0.028	0.000	0.000	0.000	0.000
11	A	118	VAL	0	-0.086	-0.036	13.269	-0.013	-0.013	0.000	0.000	0.000	0.000
12	A	119	ILE	0	0.007	0.029	15.472	0.065	0.065	0.000	0.000	0.000	0.000
13	A	120	GLN	0	-0.032	-0.013	14.495	-0.023	-0.023	0.000	0.000	0.000	0.000
14	A	121	ARG	1	0.932	0.956	18.250	-0.165	-0.165	0.000	0.000	0.000	0.000
15	A	122	ASP	-1	-0.782	-0.873	19.085	0.352	0.352	0.000	0.000	0.000	0.000
16	A	123	SER	0	-0.034	-0.030	20.927	-0.023	-0.023	0.000	0.000	0.000	0.000
17	A	124	ARG	1	0.968	0.974	22.621	-0.279	-0.279	0.000	0.000	0.000	0.000
18	A	125	ALA	0	0.007	0.000	19.280	-0.019	-0.019	0.000	0.000	0.000	0.000
19	A	126	ASN	0	0.002	-0.003	21.313	-0.030	-0.030	0.000	0.000	0.000	0.000
20	A	127	ALA	0	-0.010	-0.003	23.729	-0.021	-0.021	0.000	0.000	0.000	0.000
21	A	128	ARG	1	0.898	0.958	19.271	-0.286	-0.286	0.000	0.000	0.000	0.000
22	A	129	GLY	0	0.038	0.031	24.130	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	130	LEU	0	-0.064	-0.021	18.649	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	131	VAL	0	0.029	0.017	18.187	0.015	0.015	0.000	0.000	0.000	0.000
25	A	132	VAL	0	0.013	0.020	14.107	-0.017	-0.017	0.000	0.000	0.000	0.000
26	A	133	VAL	0	0.013	-0.001	13.053	-0.055	-0.055	0.000	0.000	0.000	0.000
27	A	134	ARG	1	0.939	0.974	11.145	-0.297	-0.297	0.000	0.000	0.000	0.000
28	A	135	ILE	0	-0.009	-0.017	7.087	-0.193	-0.193	0.000	0.000	0.000	0.000
29	A	136	GLY	0	0.043	-0.003	5.509	0.551	0.551	0.000	0.000	0.000	0.000
30	A	137	THR	0	-0.036	-0.005	5.384	0.223	0.223	0.000	0.000	0.000	0.000
31	A	138	GLU	-1	-0.840	-0.913	1.859	-25.363	-27.955	15.583	-7.115	-5.876	-0.071
32	A	139	THR	0	-0.020	-0.046	1.754	-5.941	-16.723	23.831	-8.753	-4.296	0.011
33	A	140	LYS	1	0.974	0.981	3.479	-8.363	-8.141	0.009	0.007	-0.238	0.001
34	A	141	ALA	0	-0.030	-0.009	5.038	0.147	0.149	-0.001	-0.001	0.001	0.000
35	A	142	SER	0	0.012	0.012	5.108	0.906	0.906	0.000	0.000	0.000	0.000
36	A	143	GLU	-1	-0.900	-0.961	7.216	0.209	0.209	0.000	0.000	0.000	0.000
37	A	144	GLY	0	0.035	0.020	8.384	0.363	0.363	0.000	0.000	0.000	0.000
38	A	145	VAL	0	-0.031	-0.014	10.558	-0.093	-0.093	0.000	0.000	0.000	0.000
39	A	146	ILE	0	0.034	0.029	14.192	-0.051	-0.051	0.000	0.000	0.000	0.000
40	A	147	PRO	0	0.010	-0.007	15.889	0.023	0.023	0.000	0.000	0.000	0.000
41	A	148	ALA	0	0.059	0.023	19.071	-0.029	-0.029	0.000	0.000	0.000	0.000
42	A	149	ALA	0	-0.021	-0.003	21.836	-0.012	-0.012	0.000	0.000	0.000	0.000
43	A	150	GLU	-1	-0.840	-0.902	17.553	-0.197	-0.197	0.000	0.000	0.000	0.000
44	A	151	GLN	0	-0.069	-0.041	20.395	-0.030	-0.030	0.000	0.000	0.000	0.000
45	A	152	VAL	0	0.014	-0.004	22.369	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	153	PRO	0	-0.017	-0.022	25.169	0.015	0.015	0.000	0.000	0.000	0.000
47	A	154	GLY	0	0.014	0.013	28.464	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	155	GLU	-1	-0.786	-0.796	22.532	-0.134	-0.134	0.000	0.000	0.000	0.000
49	A	156	SER	0	-0.021	-0.035	26.164	0.015	0.015	0.000	0.000	0.000	0.000
50	A	157	TYR	0	-0.011	-0.060	20.669	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	158	GLU	-1	-0.853	-0.884	22.939	0.052	0.052	0.000	0.000	0.000	0.000
52	A	159	HIS	0	0.021	-0.006	20.524	0.002	0.002	0.000	0.000	0.000	0.000
53	A	160	GLY	0	-0.003	-0.003	20.614	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	161	ASN	0	-0.009	0.004	21.079	-0.014	-0.014	0.000	0.000	0.000	0.000
55	A	162	ARG	1	0.852	0.918	14.741	0.179	0.179	0.000	0.000	0.000	0.000
56	A	163	LEU	0	0.025	0.020	16.572	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	164	ARG	1	0.816	0.883	14.885	0.379	0.379	0.000	0.000	0.000	0.000
58	A	165	CYS	0	-0.029	-0.004	13.496	0.121	0.121	0.000	0.000	0.000	0.000
59	A	166	TYR	0	0.033	0.029	13.316	-0.145	-0.145	0.000	0.000	0.000	0.000
60	A	167	VAL	0	-0.011	-0.006	8.094	0.167	0.167	0.000	0.000	0.000	0.000
61	A	168	VAL	0	0.006	-0.001	11.495	-0.089	-0.089	0.000	0.000	0.000	0.000
62	A	169	GLY	0	0.042	0.019	10.445	-0.016	-0.016	0.000	0.000	0.000	0.000
63	A	170	VAL	0	-0.034	-0.012	3.974	0.083	0.186	-0.001	-0.022	-0.081	0.000
64	A	171	THR	0	-0.020	-0.001	7.431	-0.301	-0.301	0.000	0.000	0.000	0.000
65	A	172	ARG	1	0.959	0.977	8.073	0.321	0.321	0.000	0.000	0.000	0.000
66	A	173	GLY	0	0.071	0.041	8.902	-0.179	-0.179	0.000	0.000	0.000	0.000
67	A	174	ALA	0	-0.033	-0.029	11.306	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	175	ARG	1	0.840	0.911	12.295	-1.052	-1.052	0.000	0.000	0.000	0.000
69	A	176	GLU	-1	-0.809	-0.889	8.629	1.524	1.524	0.000	0.000	0.000	0.000
70	A	177	PRO	0	-0.040	-0.032	4.204	-0.746	-0.605	-0.001	-0.027	-0.114	0.000
71	A	178	LEU	0	0.022	0.031	7.136	0.169	0.169	0.000	0.000	0.000	0.000
72	A	179	ILE	0	-0.002	-0.003	4.383	-0.382	-0.282	-0.001	-0.012	-0.086	0.000
73	A	180	THR	0	-0.030	-0.014	8.199	-0.101	-0.101	0.000	0.000	0.000	0.000
74	A	181	LEU	0	-0.031	-0.022	10.047	-0.173	-0.173	0.000	0.000	0.000	0.000
75	A	182	SER	0	-0.030	-0.054	13.450	0.052	0.052	0.000	0.000	0.000	0.000
76	A	183	ARG	1	0.767	0.813	16.919	0.144	0.144	0.000	0.000	0.000	0.000
77	A	184	THR	0	0.006	0.017	19.936	-0.021	-0.021	0.000	0.000	0.000	0.000
78	A	185	HIS	0	0.072	0.043	18.548	-0.016	-0.016	0.000	0.000	0.000	0.000
79	A	186	PRO	0	0.032	0.001	20.815	-0.017	-0.017	0.000	0.000	0.000	0.000
80	A	187	ASN	0	0.007	-0.018	17.547	0.033	0.033	0.000	0.000	0.000	0.000
81	A	188	LEU	0	-0.025	0.010	16.979	-0.064	-0.064	0.000	0.000	0.000	0.000
82	A	189	VAL	0	0.029	0.015	19.060	-0.019	-0.019	0.000	0.000	0.000	0.000
83	A	190	ARG	1	0.840	0.911	20.101	0.382	0.382	0.000	0.000	0.000	0.000
84	A	191	LYS	1	0.881	0.919	12.893	1.168	1.168	0.000	0.000	0.000	0.000
85	A	192	LEU	0	0.004	0.012	18.088	-0.023	-0.023	0.000	0.000	0.000	0.000
86	A	193	PHE	0	0.039	0.007	19.767	0.017	0.017	0.000	0.000	0.000	0.000
87	A	194	SER	0	-0.031	-0.014	18.543	0.005	0.005	0.000	0.000	0.000	0.000
88	A	195	LEU	0	-0.044	-0.009	15.012	-0.047	-0.047	0.000	0.000	0.000	0.000
89	A	196	GLU	-1	-0.821	-0.901	19.201	-0.307	-0.307	0.000	0.000	0.000	0.000
90	A	197	VAL	0	-0.053	-0.025	22.705	0.043	0.043	0.000	0.000	0.000	0.000
91	A	198	PRO	0	0.009	0.004	22.482	-0.029	-0.029	0.000	0.000	0.000	0.000
92	A	199	GLU	-1	-0.726	-0.853	23.560	-0.306	-0.306	0.000	0.000	0.000	0.000
93	A	200	ILE	0	-0.072	-0.039	21.964	0.012	0.012	0.000	0.000	0.000	0.000
94	A	201	ALA	0	-0.048	-0.017	19.288	-0.030	-0.030	0.000	0.000	0.000	0.000
95	A	202	ASP	-1	-0.870	-0.905	20.316	-0.404	-0.404	0.000	0.000	0.000	0.000
96	A	203	GLY	0	0.004	0.008	23.011	0.010	0.010	0.000	0.000	0.000	0.000
97	A	204	SER	0	-0.043	-0.052	24.620	0.034	0.034	0.000	0.000	0.000	0.000
98	A	205	VAL	0	-0.065	-0.037	27.065	0.032	0.032	0.000	0.000	0.000	0.000
99	A	206	GLU	-1	-0.749	-0.843	26.125	-0.340	-0.340	0.000	0.000	0.000	0.000
100	A	207	ILE	0	-0.005	-0.012	23.718	0.028	0.028	0.000	0.000	0.000	0.000
101	A	208	VAL	0	0.012	0.037	26.042	-0.022	-0.022	0.000	0.000	0.000	0.000
102	A	209	ALA	0	-0.001	-0.001	27.565	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	210	VAL	0	0.007	-0.013	24.739	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	211	ALA	0	-0.031	0.005	27.775	0.003	0.003	0.000	0.000	0.000	0.000
105	A	212	ARG	1	0.791	0.866	22.167	0.234	0.234	0.000	0.000	0.000	0.000
106	A	213	GLU	-1	-0.776	-0.859	28.725	-0.111	-0.111	0.000	0.000	0.000	0.000
107	A	214	ALA	0	0.037	0.023	25.526	0.006	0.006	0.000	0.000	0.000	0.000
108	A	215	GLY	0	0.038	0.011	27.520	0.016	0.016	0.000	0.000	0.000	0.000
109	A	216	HIS	0	-0.080	-0.024	28.900	0.007	0.007	0.000	0.000	0.000	0.000
110	A	217	ARG	1	0.772	0.841	31.256	0.126	0.126	0.000	0.000	0.000	0.000
111	A	218	SER	0	0.012	-0.010	27.618	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	219	LYS	1	0.758	0.885	30.038	0.146	0.146	0.000	0.000	0.000	0.000
113	A	220	ILE	0	0.009	-0.003	27.000	-0.013	-0.013	0.000	0.000	0.000	0.000
114	A	221	ALA	0	-0.001	0.005	29.930	0.016	0.016	0.000	0.000	0.000	0.000
115	A	222	VAL	0	-0.016	-0.019	28.885	-0.020	-0.020	0.000	0.000	0.000	0.000
116	A	223	ARG	1	0.855	0.922	30.734	0.265	0.265	0.000	0.000	0.000	0.000
117	A	224	SER	0	-0.011	-0.019	30.892	-0.025	-0.025	0.000	0.000	0.000	0.000
118	A	225	ASN	0	-0.048	-0.021	27.777	0.028	0.028	0.000	0.000	0.000	0.000
119	A	226	VAL	0	0.008	0.011	30.818	0.004	0.004	0.000	0.000	0.000	0.000
120	A	227	ALA	0	0.027	0.009	33.529	0.007	0.007	0.000	0.000	0.000	0.000
121	A	228	GLY	0	0.006	0.001	37.320	0.001	0.001	0.000	0.000	0.000	0.000
122	A	229	LEU	0	-0.028	0.003	30.607	0.007	0.007	0.000	0.000	0.000	0.000
123	A	230	ASN	0	0.024	0.003	35.175	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	231	ALA	0	0.072	0.038	32.012	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	232	LYS	1	0.853	0.905	31.697	0.151	0.151	0.000	0.000	0.000	0.000
126	A	233	GLY	0	-0.005	-0.007	32.958	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	234	ALA	0	0.028	0.022	29.427	0.001	0.001	0.000	0.000	0.000	0.000
128	A	235	CYS	0	-0.002	0.001	28.274	-0.015	-0.015	0.000	0.000	0.000	0.000
129	A	236	ILE	0	-0.013	0.002	29.005	0.000	0.000	0.000	0.000	0.000	0.000
130	A	237	GLY	0	0.052	0.024	30.676	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	238	PRO	0	0.044	0.000	31.248	0.013	0.013	0.000	0.000	0.000	0.000
132	A	239	MET	0	-0.021	-0.013	33.181	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	240	GLY	0	0.029	0.024	33.282	0.006	0.006	0.000	0.000	0.000	0.000
134	A	241	GLN	0	-0.054	-0.043	28.423	0.007	0.007	0.000	0.000	0.000	0.000
135	A	242	ARG	1	0.798	0.889	26.726	0.264	0.264	0.000	0.000	0.000	0.000
136	A	243	VAL	0	0.045	0.017	26.753	-0.013	-0.013	0.000	0.000	0.000	0.000
137	A	244	ARG	1	0.897	0.954	28.411	0.128	0.128	0.000	0.000	0.000	0.000
138	A	245	ASN	0	-0.003	0.016	24.212	0.034	0.034	0.000	0.000	0.000	0.000
139	A	246	VAL	0	0.011	0.011	23.143	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	247	MET	0	-0.037	-0.016	24.737	0.009	0.009	0.000	0.000	0.000	0.000
141	A	248	SER	0	-0.060	-0.043	26.276	0.018	0.018	0.000	0.000	0.000	0.000
142	A	249	GLU	-1	-0.775	-0.860	19.530	-0.289	-0.289	0.000	0.000	0.000	0.000
143	A	250	LEU	0	-0.050	-0.011	21.916	0.007	0.007	0.000	0.000	0.000	0.000
144	A	251	SER	0	-0.001	-0.030	24.444	0.019	0.019	0.000	0.000	0.000	0.000
145	A	252	GLY	0	0.028	0.027	26.778	0.017	0.017	0.000	0.000	0.000	0.000
146	A	253	GLU	-1	-0.783	-0.828	26.765	-0.183	-0.183	0.000	0.000	0.000	0.000
147	A	254	LYS	1	0.868	0.917	29.541	0.099	0.099	0.000	0.000	0.000	0.000
148	A	255	ILE	0	0.042	0.003	26.718	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	256	ASP	-1	-0.776	-0.833	31.094	-0.134	-0.134	0.000	0.000	0.000	0.000
150	A	257	ILE	0	-0.029	-0.020	29.854	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	258	ILE	0	-0.066	-0.023	33.138	0.012	0.012	0.000	0.000	0.000	0.000
152	A	259	ASP	-1	-0.768	-0.862	33.909	-0.178	-0.178	0.000	0.000	0.000	0.000
153	A	260	TYR	0	-0.080	-0.066	33.107	0.006	0.006	0.000	0.000	0.000	0.000
154	A	261	ASP	-1	-0.817	-0.893	35.177	-0.146	-0.146	0.000	0.000	0.000	0.000
155	A	262	ASP	-1	-0.778	-0.881	36.395	-0.195	-0.195	0.000	0.000	0.000	0.000
156	A	263	ASP	-1	-0.848	-0.915	38.789	-0.116	-0.116	0.000	0.000	0.000	0.000
157	A	264	PRO	0	-0.019	-0.022	40.744	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	265	ALA	0	-0.006	0.003	41.788	0.001	0.001	0.000	0.000	0.000	0.000
159	A	266	ARG	1	0.873	0.902	42.662	0.133	0.133	0.000	0.000	0.000	0.000
160	A	267	PHE	0	0.013	0.018	33.804	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	268	VAL	0	-0.005	-0.013	39.380	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	269	ALA	0	-0.006	-0.007	41.370	0.003	0.003	0.000	0.000	0.000	0.000
163	A	270	ASN	0	-0.056	-0.030	38.908	0.009	0.009	0.000	0.000	0.000	0.000
164	A	271	ALA	0	0.001	-0.010	37.211	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	272	LEU	0	0.001	0.003	38.270	0.000	0.000	0.000	0.000	0.000	0.000
166	A	273	SER	0	0.017	0.024	39.208	0.010	0.010	0.000	0.000	0.000	0.000
167	A	274	PRO	0	0.018	-0.014	38.345	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	275	ALA	0	-0.002	0.042	41.242	0.004	0.004	0.000	0.000	0.000	0.000
169	A	276	LYS	1	0.832	0.893	42.713	0.102	0.102	0.000	0.000	0.000	0.000
170	A	277	VAL	0	-0.002	-0.001	46.030	0.003	0.003	0.000	0.000	0.000	0.000
171	A	278	VAL	0	-0.013	-0.004	48.856	0.000	0.000	0.000	0.000	0.000	0.000
172	A	279	SER	0	-0.017	-0.018	51.063	0.000	0.000	0.000	0.000	0.000	0.000
173	A	280	VAL	0	0.041	0.018	45.571	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	281	SER	0	-0.043	-0.023	48.901	0.002	0.002	0.000	0.000	0.000	0.000
175	A	282	VAL	0	0.001	0.008	46.276	0.000	0.000	0.000	0.000	0.000	0.000
176	A	283	ILE	0	-0.064	-0.032	48.734	0.004	0.004	0.000	0.000	0.000	0.000
177	A	284	ASP	-1	-0.747	-0.861	47.679	-0.089	-0.089	0.000	0.000	0.000	0.000
178	A	285	GLN	0	0.019	0.005	45.745	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	286	THR	0	-0.062	-0.044	44.311	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	287	ALA	0	-0.066	-0.039	43.241	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	288	ARG	1	0.864	0.934	36.300	0.145	0.145	0.000	0.000	0.000	0.000
182	A	289	ALA	0	0.005	0.011	42.733	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	290	ALA	0	0.038	0.011	44.887	0.002	0.002	0.000	0.000	0.000	0.000
184	A	291	ARG	1	0.861	0.926	46.719	0.072	0.072	0.000	0.000	0.000	0.000
185	A	292	VAL	0	-0.014	-0.019	45.470	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	293	VAL	0	0.029	0.040	48.935	0.003	0.003	0.000	0.000	0.000	0.000
187	A	294	VAL	0	-0.012	-0.008	47.645	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	295	PRO	0	0.054	0.022	50.587	0.003	0.003	0.000	0.000	0.000	0.000
189	A	296	ASP	-1	-0.872	-0.946	52.189	-0.058	-0.058	0.000	0.000	0.000	0.000
190	A	297	PHE	0	0.001	-0.005	51.617	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	298	GLN	0	-0.023	-0.012	48.226	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	299	LEU	0	0.043	0.033	48.199	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	300	SER	0	0.017	-0.012	47.953	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	301	LEU	0	-0.061	-0.016	42.966	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	302	ALA	0	0.021	-0.005	43.578	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	303	ILE	0	0.027	0.029	43.407	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	304	GLY	0	0.039	0.016	41.973	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	305	LYS	1	0.852	0.897	40.281	0.063	0.063	0.000	0.000	0.000	0.000
199	A	306	GLU	-1	-0.785	-0.877	39.851	-0.066	-0.066	0.000	0.000	0.000	0.000
200	A	307	GLY	0	0.029	0.026	40.768	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	308	GLN	0	-0.031	-0.030	34.573	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	309	ASN	0	-0.062	-0.028	37.649	-0.015	-0.015	0.000	0.000	0.000	0.000
203	A	310	ALA	0	0.076	0.035	39.107	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	311	ARG	1	0.784	0.865	35.513	0.094	0.094	0.000	0.000	0.000	0.000
205	A	312	LEU	0	-0.020	-0.022	32.374	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	313	ALA	0	0.031	0.018	34.943	-0.011	-0.011	0.000	0.000	0.000	0.000
207	A	314	ALA	0	0.019	0.018	37.149	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	315	ARG	1	0.799	0.875	29.428	0.150	0.150	0.000	0.000	0.000	0.000
209	A	316	LEU	0	-0.068	-0.017	31.063	-0.011	-0.011	0.000	0.000	0.000	0.000
210	A	317	THR	0	0.008	-0.004	33.277	-0.007	-0.007	0.000	0.000	0.000	0.000
211	A	318	GLY	0	-0.014	-0.001	35.536	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	319	TRP	0	-0.010	0.008	36.287	0.008	0.008	0.000	0.000	0.000	0.000
213	A	320	ARG	1	0.911	0.948	40.019	0.100	0.100	0.000	0.000	0.000	0.000
214	A	321	ILE	0	0.018	0.005	40.158	0.001	0.001	0.000	0.000	0.000	0.000
215	A	322	ASP	-1	-0.796	-0.858	44.126	-0.070	-0.070	0.000	0.000	0.000	0.000
216	A	323	ILE	0	0.002	-0.005	43.865	0.001	0.001	0.000	0.000	0.000	0.000
217	A	324	ARG	1	0.836	0.893	48.311	0.070	0.070	0.000	0.000	0.000	0.000
218	A	325	GLY	0	0.061	0.038	51.998	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	326	ASP	-1	-0.858	-0.933	54.097	-0.063	-0.063	0.000	0.000	0.000	0.000
220	A	327	ALA	0	0.002	0.011	56.769	0.002	0.002	0.000	0.000	0.000	0.000
221	A	328	PRO	0	-0.024	-0.021	59.276	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	329	PRO	0	-0.008	0.003	59.698	0.001	0.001	0.000	0.000	0.000	0.000
223	A	330	PRO	0	0.002	-0.003	61.669	0.001	0.001	0.000	0.000	0.000	0.000
224	A	331	PRO	0	0.014	0.002	64.811	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	332	PRO	0	-0.003	-0.006	66.326	0.001	0.001	0.000	0.000	0.000	0.000
226	A	333	GLY	0	-0.027	0.013	67.961	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)