FMO DATABASE

FMODB ID: R94V8

Calculation Name: 3AXL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3AXL

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-26

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	189
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1806789.765874
FMO2-HF: Nuclear repulsion	1732035.550359
FMO2-HF: Total energy	-74754.215515
FMO2-MP2: Total energy	-74968.727537

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:3:GLN)

Summations of interaction energy for fragment #1(A:3:GLN)

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.
-14.951	-12.533	16.078	-7.624	-10.872	0.012

Interaction energy analysis for fragmet #1(A:3:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.031 / q_NPA : -0.013

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	5	GLU	-1	-0.928	-0.956	3.826	-3.507	-1.772	-0.018	-0.748	-0.969	0.000
4	A	6	GLN	0	-0.004	-0.031	5.892	0.652	0.652	0.000	0.000	0.000	0.000
5	A	7	SER	0	-0.050	0.012	9.470	-0.139	-0.139	0.000	0.000	0.000	0.000
6	A	8	PRO	0	0.075	0.032	12.610	0.078	0.078	0.000	0.000	0.000	0.000
7	A	9	ALA	0	0.072	0.008	13.413	0.023	0.023	0.000	0.000	0.000	0.000
8	A	10	SER	0	-0.047	-0.026	14.325	0.052	0.052	0.000	0.000	0.000	0.000
9	A	11	LEU	0	-0.009	-0.006	17.885	-0.020	-0.020	0.000	0.000	0.000	0.000
10	A	12	VAL	0	0.041	0.015	21.037	0.015	0.015	0.000	0.000	0.000	0.000
11	A	13	LEU	0	-0.009	-0.003	23.630	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	14	GLN	0	0.032	0.030	27.003	0.006	0.006	0.000	0.000	0.000	0.000
13	A	15	GLU	-1	-0.878	-0.962	29.819	0.083	0.083	0.000	0.000	0.000	0.000
14	A	16	GLY	0	-0.009	-0.017	30.680	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	17	GLU	-1	-0.912	-0.945	28.009	0.092	0.092	0.000	0.000	0.000	0.000
16	A	18	ASN	0	-0.033	-0.002	26.401	0.022	0.022	0.000	0.000	0.000	0.000
17	A	19	ALA	0	0.023	0.001	22.227	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	20	GLU	-1	-0.863	-0.938	19.722	0.290	0.290	0.000	0.000	0.000	0.000
19	A	21	LEU	0	-0.043	-0.002	15.496	-0.035	-0.035	0.000	0.000	0.000	0.000
20	A	22	GLN	0	0.009	-0.006	12.759	0.115	0.115	0.000	0.000	0.000	0.000
21	A	23	CYS	0	-0.006	0.004	8.749	0.036	0.036	0.000	0.000	0.000	0.000
22	A	24	THR	0	-0.004	0.001	6.760	0.299	0.299	0.000	0.000	0.000	0.000
23	A	25	TYR	0	-0.029	-0.027	1.898	-2.687	-5.488	9.787	-3.095	-3.891	0.010
24	A	26	SER	0	-0.021	-0.005	2.245	-4.944	-3.207	6.068	-3.233	-4.572	-0.002
25	A	27	THR	0	0.018	0.009	2.964	-3.146	-1.814	0.192	-0.460	-1.065	0.004
26	A	28	THR	0	0.042	0.030	5.467	-1.124	-1.170	-0.001	0.000	0.048	0.000
27	A	29	LEU	0	-0.038	-0.029	7.892	0.541	0.541	0.000	0.000	0.000	0.000
28	A	30	ASN	0	-0.091	-0.023	9.178	-0.428	-0.428	0.000	0.000	0.000	0.000
29	A	31	SER	0	0.029	0.024	11.760	-0.254	-0.254	0.000	0.000	0.000	0.000
30	A	32	MET	0	-0.014	-0.009	9.479	0.310	0.310	0.000	0.000	0.000	0.000
31	A	40	GLN	0	-0.010	0.033	11.710	-0.305	-0.305	0.000	0.000	0.000	0.000
32	A	41	TRP	0	0.067	0.038	12.539	0.052	0.052	0.000	0.000	0.000	0.000
33	A	42	PHE	0	-0.021	-0.018	13.375	-0.050	-0.050	0.000	0.000	0.000	0.000
34	A	43	TYR	0	-0.026	-0.041	16.586	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	44	GLN	0	-0.042	-0.029	18.790	0.019	0.019	0.000	0.000	0.000	0.000
36	A	45	ARG	1	1.012	1.013	20.837	-0.145	-0.145	0.000	0.000	0.000	0.000
37	A	46	PRO	0	0.083	0.034	22.585	0.009	0.009	0.000	0.000	0.000	0.000
38	A	47	GLY	0	0.022	0.014	23.762	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	48	GLY	0	-0.058	-0.021	24.847	0.002	0.002	0.000	0.000	0.000	0.000
40	A	49	ARG	1	0.977	0.985	22.447	-0.238	-0.238	0.000	0.000	0.000	0.000
41	A	50	LEU	0	-0.003	-0.010	16.222	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	51	VAL	0	-0.021	-0.007	19.841	0.015	0.015	0.000	0.000	0.000	0.000
43	A	52	SER	0	-0.055	-0.048	18.350	0.011	0.011	0.000	0.000	0.000	0.000
44	A	53	LEU	0	-0.029	-0.012	18.446	-0.034	-0.034	0.000	0.000	0.000	0.000
45	A	54	LEU	0	0.015	-0.007	17.513	-0.023	-0.023	0.000	0.000	0.000	0.000
46	A	55	TYR	0	-0.046	-0.025	15.750	0.109	0.109	0.000	0.000	0.000	0.000
47	A	56	SER	0	-0.001	-0.006	14.955	-0.084	-0.084	0.000	0.000	0.000	0.000
48	A	57	PRO	0	-0.006	0.001	16.325	0.124	0.124	0.000	0.000	0.000	0.000
49	A	58	SER	0	0.000	-0.029	18.836	0.007	0.007	0.000	0.000	0.000	0.000
50	A	59	TRP	0	-0.060	-0.017	14.543	-0.068	-0.068	0.000	0.000	0.000	0.000
51	A	60	ALA	0	0.009	0.003	17.971	-0.037	-0.037	0.000	0.000	0.000	0.000
52	A	61	GLU	-1	-0.718	-0.830	19.122	0.519	0.519	0.000	0.000	0.000	0.000
53	A	62	GLN	0	-0.062	-0.041	21.264	-0.057	-0.057	0.000	0.000	0.000	0.000
54	A	63	ARG	1	0.919	0.951	21.069	-0.431	-0.431	0.000	0.000	0.000	0.000
55	A	64	GLY	0	-0.034	0.001	24.604	-0.019	-0.019	0.000	0.000	0.000	0.000
56	A	70	GLY	0	-0.021	-0.025	26.805	-0.017	-0.017	0.000	0.000	0.000	0.000
57	A	71	ARG	1	0.843	0.923	27.546	-0.186	-0.186	0.000	0.000	0.000	0.000
58	A	72	LEU	0	0.022	0.012	21.303	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	80	THR	0	-0.028	-0.024	22.316	0.011	0.011	0.000	0.000	0.000	0.000
60	A	81	SER	0	-0.013	-0.005	17.144	0.025	0.025	0.000	0.000	0.000	0.000
61	A	82	SER	0	-0.015	-0.001	17.454	-0.043	-0.043	0.000	0.000	0.000	0.000
62	A	83	ALA	0	0.057	0.050	14.351	0.068	0.068	0.000	0.000	0.000	0.000
63	A	84	ALA	0	-0.013	-0.023	14.526	-0.123	-0.123	0.000	0.000	0.000	0.000
64	A	84	SER	0	0.013	0.007	14.806	0.134	0.134	0.000	0.000	0.000	0.000
65	A	84	ASN	0	-0.053	-0.027	12.726	-0.135	-0.135	0.000	0.000	0.000	0.000
66	A	84	GLU	-1	-0.855	-0.919	9.211	2.445	2.445	0.000	0.000	0.000	0.000
67	A	85	SER	0	0.006	-0.020	8.291	-0.436	-0.436	0.000	0.000	0.000	0.000
68	A	86	ARG	1	0.860	0.939	9.356	-0.575	-0.575	0.000	0.000	0.000	0.000
69	A	87	SER	0	0.045	0.010	11.097	-0.108	-0.108	0.000	0.000	0.000	0.000
70	A	88	SER	0	0.015	0.002	12.950	-0.072	-0.072	0.000	0.000	0.000	0.000
71	A	89	LEU	0	-0.032	-0.009	15.602	0.028	0.028	0.000	0.000	0.000	0.000
72	A	90	HIS	1	0.871	0.952	18.054	-0.406	-0.406	0.000	0.000	0.000	0.000
73	A	91	ILE	0	-0.027	-0.019	21.176	0.019	0.019	0.000	0.000	0.000	0.000
74	A	92	SER	0	0.003	0.010	24.064	-0.024	-0.024	0.000	0.000	0.000	0.000
75	A	93	SER	0	-0.014	-0.016	27.729	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	94	SER	0	-0.031	-0.024	26.101	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	95	GLN	0	0.045	0.017	28.112	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	96	ILE	0	0.124	0.044	28.578	0.008	0.008	0.000	0.000	0.000	0.000
79	A	97	THR	0	-0.033	-0.013	28.445	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	98	ASP	-1	-0.787	-0.852	24.767	0.190	0.190	0.000	0.000	0.000	0.000
81	A	99	SER	0	0.012	0.046	23.691	0.012	0.012	0.000	0.000	0.000	0.000
82	A	100	GLY	0	-0.045	0.005	22.107	0.008	0.008	0.000	0.000	0.000	0.000
83	A	101	THR	0	-0.005	0.021	15.865	-0.025	-0.025	0.000	0.000	0.000	0.000
84	A	102	TYR	0	-0.042	-0.073	16.504	0.054	0.054	0.000	0.000	0.000	0.000
85	A	103	LEU	0	-0.003	0.002	12.065	-0.018	-0.018	0.000	0.000	0.000	0.000
86	A	105	ALA	0	0.007	0.010	8.374	0.133	0.133	0.000	0.000	0.000	0.000
87	A	106	ILE	0	0.011	0.019	5.343	-0.203	-0.203	0.000	0.000	0.000	0.000
88	A	107	ALA	0	0.036	0.013	7.317	0.212	0.212	0.000	0.000	0.000	0.000
89	A	108	SER	0	0.027	0.004	6.950	-0.468	-0.468	0.000	0.000	0.000	0.000
90	A	109	SER	0	0.019	0.010	9.074	-0.265	-0.265	0.000	0.000	0.000	0.000
91	A	110	SER	0	-0.011	0.004	12.550	0.001	0.001	0.000	0.000	0.000	0.000
92	A	113	PHE	0	0.015	-0.007	14.042	-0.075	-0.075	0.000	0.000	0.000	0.000
93	A	114	SER	0	-0.033	-0.003	9.541	-0.166	-0.166	0.000	0.000	0.000	0.000
94	A	115	LYS	1	0.965	0.979	7.410	-0.386	-0.386	0.000	0.000	0.000	0.000
95	A	116	LEU	0	0.017	0.002	8.705	0.286	0.286	0.000	0.000	0.000	0.000
96	A	117	VAL	0	-0.051	-0.019	3.025	-0.814	-0.353	0.050	-0.088	-0.423	0.000
97	A	118	PHE	0	-0.021	-0.026	6.118	0.219	0.219	0.000	0.000	0.000	0.000
98	A	119	GLY	0	0.031	0.009	6.325	0.277	0.277	0.000	0.000	0.000	0.000
99	A	120	GLN	0	-0.008	-0.023	7.298	-0.040	-0.040	0.000	0.000	0.000	0.000
100	A	121	GLY	0	-0.041	-0.006	9.195	-0.068	-0.068	0.000	0.000	0.000	0.000
101	A	122	THR	0	-0.024	0.002	12.355	-0.058	-0.058	0.000	0.000	0.000	0.000
102	A	123	SER	0	-0.018	-0.028	14.835	0.051	0.051	0.000	0.000	0.000	0.000
103	A	124	LEU	0	-0.015	0.000	18.194	-0.020	-0.020	0.000	0.000	0.000	0.000
104	A	125	SER	0	0.024	0.007	20.917	0.002	0.002	0.000	0.000	0.000	0.000
105	A	126	VAL	0	-0.043	-0.012	24.404	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	127	VAL	0	-0.003	-0.007	27.272	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	128	PRO	0	0.031	0.009	30.465	0.003	0.003	0.000	0.000	0.000	0.000
108	A	129	ASN	0	-0.035	-0.005	34.036	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	130	ILE	0	-0.037	-0.011	36.396	0.002	0.002	0.000	0.000	0.000	0.000
110	A	131	GLN	0	0.020	0.010	39.310	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	132	ASN	0	-0.057	-0.033	42.371	0.000	0.000	0.000	0.000	0.000	0.000
112	A	133	PRO	0	-0.018	-0.008	41.614	0.001	0.001	0.000	0.000	0.000	0.000
113	A	134	ASP	-1	-0.932	-0.972	43.498	0.012	0.012	0.000	0.000	0.000	0.000
114	A	135	PRO	0	0.008	0.021	43.030	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	136	ALA	0	0.047	0.037	44.552	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	137	VAL	0	-0.009	-0.015	44.305	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	138	TYR	0	0.003	0.010	46.745	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	139	GLN	0	0.004	-0.019	47.900	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	140	LEU	0	-0.017	-0.010	46.224	0.002	0.002	0.000	0.000	0.000	0.000
120	A	141	ARG	1	0.909	0.948	49.766	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	142	ASP	-1	-0.942	-0.954	50.858	0.007	0.007	0.000	0.000	0.000	0.000
122	A	150	VAL	0	-0.015	-0.017	44.139	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	151	CYS	0	-0.068	-0.017	45.092	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	152	LEU	0	0.011	0.003	41.902	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	153	PHE	0	0.021	0.025	39.040	0.000	0.000	0.000	0.000	0.000	0.000
126	A	154	THR	0	0.012	-0.040	41.009	0.003	0.003	0.000	0.000	0.000	0.000
127	A	155	ASP	-1	-0.833	-0.900	41.407	0.019	0.019	0.000	0.000	0.000	0.000
128	A	156	PHE	0	0.032	0.036	35.997	0.000	0.000	0.000	0.000	0.000	0.000
129	A	157	ASP	-1	-0.830	-0.938	37.945	0.012	0.012	0.000	0.000	0.000	0.000
130	A	158	SER	0	-0.001	-0.029	33.125	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	159	GLN	0	-0.046	-0.001	33.437	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	160	THR	0	-0.004	0.011	33.575	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	161	ASN	0	-0.085	-0.054	30.171	0.002	0.002	0.000	0.000	0.000	0.000
134	A	162	VAL	0	0.039	0.028	33.026	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	163	SER	0	-0.051	-0.017	33.015	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	164	GLN	0	0.053	0.016	31.487	0.005	0.005	0.000	0.000	0.000	0.000
137	A	165	SER	0	0.029	0.025	35.178	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	166	LYS	1	0.905	0.939	36.389	0.086	0.086	0.000	0.000	0.000	0.000
139	A	167	ASP	-1	-0.929	-0.963	38.580	-0.050	-0.050	0.000	0.000	0.000	0.000
140	A	168	SER	0	-0.041	-0.049	39.314	0.000	0.000	0.000	0.000	0.000	0.000
141	A	169	ASP	-1	-0.905	-0.929	40.287	-0.044	-0.044	0.000	0.000	0.000	0.000
142	A	170	VAL	0	-0.010	-0.021	41.084	0.005	0.005	0.000	0.000	0.000	0.000
143	A	171	TYR	0	-0.083	-0.036	38.189	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	172	ILE	0	0.011	0.004	36.936	0.004	0.004	0.000	0.000	0.000	0.000
145	A	173	THR	0	-0.071	-0.022	34.636	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	174	ASP	-1	-0.876	-0.941	29.334	-0.021	-0.021	0.000	0.000	0.000	0.000
147	A	175	LYS	1	0.859	0.927	31.026	0.004	0.004	0.000	0.000	0.000	0.000
148	A	176	CYS	0	-0.065	-0.036	32.094	0.004	0.004	0.000	0.000	0.000	0.000
149	A	177	VAL	0	0.033	0.015	32.431	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	178	LEU	0	-0.046	-0.011	34.906	0.007	0.007	0.000	0.000	0.000	0.000
151	A	179	ASP	-1	-0.861	-0.957	36.497	0.079	0.079	0.000	0.000	0.000	0.000
152	A	180	MET	0	-0.027	-0.016	38.444	0.002	0.002	0.000	0.000	0.000	0.000
153	A	181	ARG	1	0.983	0.973	38.011	-0.086	-0.086	0.000	0.000	0.000	0.000
154	A	182	SER	0	-0.076	-0.033	41.738	0.002	0.002	0.000	0.000	0.000	0.000
155	A	183	MET	0	-0.042	-0.009	45.532	0.000	0.000	0.000	0.000	0.000	0.000
156	A	184	ASP	-1	-0.946	-0.965	41.210	0.070	0.070	0.000	0.000	0.000	0.000
157	A	185	PHE	0	0.039	0.022	42.438	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	186	LYS	1	0.891	0.949	35.160	-0.072	-0.072	0.000	0.000	0.000	0.000
159	A	187	SER	0	0.000	0.016	38.956	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	188	ASN	0	-0.048	-0.026	35.176	0.006	0.006	0.000	0.000	0.000	0.000
161	A	189	SER	0	-0.017	-0.010	36.840	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	190	ALA	0	0.023	0.021	36.442	0.000	0.000	0.000	0.000	0.000	0.000
163	A	191	VAL	0	-0.006	0.001	38.120	0.000	0.000	0.000	0.000	0.000	0.000
164	A	192	ALA	0	0.030	0.018	39.276	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	193	TRP	0	-0.016	-0.030	38.460	0.003	0.003	0.000	0.000	0.000	0.000
166	A	194	SER	0	0.036	0.039	42.896	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	195	ASN	0	-0.049	-0.032	45.375	0.004	0.004	0.000	0.000	0.000	0.000
168	A	196	LYS	1	0.942	0.976	46.517	0.033	0.033	0.000	0.000	0.000	0.000
169	A	197	SER	0	0.001	0.009	50.218	0.001	0.001	0.000	0.000	0.000	0.000
170	A	198	ASP	-1	-0.921	-0.964	50.497	-0.031	-0.031	0.000	0.000	0.000	0.000
171	A	199	PHE	0	-0.039	-0.006	44.552	0.000	0.000	0.000	0.000	0.000	0.000
172	A	200	ALA	0	0.064	0.019	48.907	0.003	0.003	0.000	0.000	0.000	0.000
173	A	202	ALA	0	0.016	0.013	47.814	0.000	0.000	0.000	0.000	0.000	0.000
174	A	203	ASN	0	-0.014	-0.019	46.966	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	204	ALA	0	-0.035	-0.011	43.770	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	205	PHE	0	0.050	0.010	39.513	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	206	ASN	0	0.035	0.026	41.257	0.000	0.000	0.000	0.000	0.000	0.000
178	A	207	ASN	0	-0.041	-0.021	37.372	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	208	SER	0	-0.026	-0.004	37.154	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	209	ILE	0	0.001	0.007	36.053	0.000	0.000	0.000	0.000	0.000	0.000
181	A	210	ILE	0	-0.028	-0.023	38.306	0.002	0.002	0.000	0.000	0.000	0.000
182	A	211	PRO	0	0.007	0.007	40.080	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	212	GLU	-1	-0.926	-0.973	42.751	-0.014	-0.014	0.000	0.000	0.000	0.000
184	A	213	ASP	-1	-0.934	-0.957	45.868	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	214	THR	0	-0.039	-0.016	44.394	0.003	0.003	0.000	0.000	0.000	0.000
186	A	215	PHE	0	-0.011	-0.021	46.774	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	216	PHE	0	-0.010	-0.020	46.140	0.001	0.001	0.000	0.000	0.000	0.000
188	A	217	PRO	0	-0.038	-0.001	50.839	0.000	0.000	0.000	0.000	0.000	0.000
189	A	218	SER	0	-0.043	-0.019	53.946	-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:3:GLN)