FMO DATABASE

FMODB ID: K9QM3

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1808147.040142
FMO2-HF: Nuclear repulsion	1733390.472962
FMO2-HF: Total energy	-74756.56718
FMO2-MP2: Total energy	-74970.837684

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.
-12.426	-5.751	6.183	-4.735	-8.124	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 : 0.029 / q_NPA : -0.007

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	-0.850	-0.907	3.879	-1.460	0.212	-0.016	-0.742	-0.914	0.000
4	A	6	GLN	0	-0.016	-0.032	6.071	0.524	0.524	0.000	0.000	0.000	0.000
5	A	7	SER	0	-0.032	0.013	9.872	-0.133	-0.133	0.000	0.000	0.000	0.000
6	A	8	PRO	0	0.074	0.034	12.948	0.052	0.052	0.000	0.000	0.000	0.000
7	A	9	ALA	0	0.066	0.027	13.155	0.052	0.052	0.000	0.000	0.000	0.000
8	A	10	SER	0	-0.028	-0.019	14.227	0.047	0.047	0.000	0.000	0.000	0.000
9	A	11	LEU	0	-0.047	-0.020	17.993	-0.031	-0.031	0.000	0.000	0.000	0.000
10	A	12	VAL	0	0.038	0.009	21.126	0.019	0.019	0.000	0.000	0.000	0.000
11	A	13	LEU	0	-0.024	0.003	24.514	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	14	GLN	0	0.037	0.024	27.401	0.005	0.005	0.000	0.000	0.000	0.000
13	A	15	GLU	-1	-0.835	-0.938	30.293	0.091	0.091	0.000	0.000	0.000	0.000
14	A	16	GLY	0	-0.012	-0.010	31.578	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	17	GLU	-1	-0.840	-0.915	28.427	0.081	0.081	0.000	0.000	0.000	0.000
16	A	18	ASN	0	-0.071	-0.021	26.818	0.029	0.029	0.000	0.000	0.000	0.000
17	A	19	ALA	0	0.001	-0.002	21.864	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	20	GLU	-1	-0.852	-0.932	19.614	0.253	0.253	0.000	0.000	0.000	0.000
19	A	21	LEU	0	-0.018	-0.001	16.175	-0.031	-0.031	0.000	0.000	0.000	0.000
20	A	22	GLN	0	0.012	0.000	13.176	0.097	0.097	0.000	0.000	0.000	0.000
21	A	23	CYS	0	-0.011	-0.006	9.368	0.109	0.109	0.000	0.000	0.000	0.000
22	A	24	THR	0	-0.053	-0.033	7.276	0.006	0.006	0.000	0.000	0.000	0.000
23	A	25	TYR	0	-0.002	-0.007	2.289	-0.635	0.527	2.174	-0.955	-2.381	0.007
24	A	26	SER	0	-0.027	-0.024	2.422	-5.908	-3.107	3.296	-2.586	-3.511	0.003
25	A	27	THR	0	0.004	0.023	3.790	-2.558	-1.952	0.007	-0.181	-0.433	0.001
26	A	28	THR	0	0.069	0.037	5.824	-0.460	-0.460	0.000	0.000	0.000	0.000
27	A	29	LEU	0	-0.048	-0.012	7.862	0.624	0.624	0.000	0.000	0.000	0.000
28	A	30	ASN	0	-0.050	-0.002	9.324	-0.397	-0.397	0.000	0.000	0.000	0.000
29	A	31	SER	0	-0.004	-0.011	11.431	-0.253	-0.253	0.000	0.000	0.000	0.000
30	A	32	MET	0	0.037	0.021	10.450	0.303	0.303	0.000	0.000	0.000	0.000
31	A	40	GLN	0	-0.026	0.008	11.926	-0.237	-0.237	0.000	0.000	0.000	0.000
32	A	41	TRP	0	0.052	0.018	12.720	0.097	0.097	0.000	0.000	0.000	0.000
33	A	42	PHE	0	-0.034	-0.026	13.328	-0.060	-0.060	0.000	0.000	0.000	0.000
34	A	43	TYR	0	0.008	0.002	16.974	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	44	GLN	0	-0.031	-0.037	18.156	0.045	0.045	0.000	0.000	0.000	0.000
36	A	45	ARG	1	0.953	0.983	20.607	-0.196	-0.196	0.000	0.000	0.000	0.000
37	A	46	PRO	0	0.042	0.011	23.127	0.013	0.013	0.000	0.000	0.000	0.000
38	A	47	GLY	0	0.052	0.030	24.382	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	48	GLY	0	-0.002	0.005	24.119	-0.011	-0.011	0.000	0.000	0.000	0.000
40	A	49	ARG	1	0.926	0.976	22.175	-0.290	-0.290	0.000	0.000	0.000	0.000
41	A	50	LEU	0	0.057	0.033	15.855	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	51	VAL	0	-0.052	-0.032	19.597	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	52	SER	0	-0.019	-0.032	18.247	0.007	0.007	0.000	0.000	0.000	0.000
44	A	53	LEU	0	-0.004	0.006	18.691	-0.035	-0.035	0.000	0.000	0.000	0.000
45	A	54	LEU	0	-0.012	-0.010	17.518	-0.031	-0.031	0.000	0.000	0.000	0.000
46	A	55	TYR	0	-0.036	-0.045	14.921	0.032	0.032	0.000	0.000	0.000	0.000
47	A	56	SER	0	-0.016	-0.007	15.214	-0.075	-0.075	0.000	0.000	0.000	0.000
48	A	57	PRO	0	0.042	0.027	16.021	0.100	0.100	0.000	0.000	0.000	0.000
49	A	58	SER	0	-0.013	-0.029	18.589	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	59	TRP	0	-0.053	-0.012	14.373	-0.069	-0.069	0.000	0.000	0.000	0.000
51	A	60	ALA	0	0.015	0.003	18.017	-0.036	-0.036	0.000	0.000	0.000	0.000
52	A	61	GLU	-1	-0.748	-0.827	19.314	0.475	0.475	0.000	0.000	0.000	0.000
53	A	62	GLN	0	-0.022	-0.022	21.387	-0.049	-0.049	0.000	0.000	0.000	0.000
54	A	63	ARG	1	0.849	0.907	21.247	-0.406	-0.406	0.000	0.000	0.000	0.000
55	A	64	GLY	0	-0.011	0.009	25.089	-0.017	-0.017	0.000	0.000	0.000	0.000
56	A	70	GLY	0	-0.014	-0.016	27.539	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	71	ARG	1	0.787	0.887	27.852	-0.178	-0.178	0.000	0.000	0.000	0.000
58	A	72	LEU	0	0.035	0.024	21.969	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	80	THR	0	-0.022	-0.014	22.391	0.011	0.011	0.000	0.000	0.000	0.000
60	A	81	SER	0	-0.005	0.002	17.119	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	82	SER	0	-0.010	-0.008	17.732	-0.051	-0.051	0.000	0.000	0.000	0.000
62	A	83	ALA	0	0.018	0.034	14.500	0.043	0.043	0.000	0.000	0.000	0.000
63	A	84	ALA	0	0.000	0.002	15.116	-0.082	-0.082	0.000	0.000	0.000	0.000
64	A	84	SER	0	0.003	-0.006	15.252	0.081	0.081	0.000	0.000	0.000	0.000
65	A	84	ASN	0	-0.027	-0.006	12.958	-0.071	-0.071	0.000	0.000	0.000	0.000
66	A	84	GLU	-1	-0.843	-0.922	8.989	1.429	1.429	0.000	0.000	0.000	0.000
67	A	85	SER	0	0.011	-0.031	8.344	-0.424	-0.424	0.000	0.000	0.000	0.000
68	A	86	ARG	1	0.818	0.935	9.518	-0.221	-0.221	0.000	0.000	0.000	0.000
69	A	87	SER	0	-0.031	-0.047	12.038	0.039	0.039	0.000	0.000	0.000	0.000
70	A	88	SER	0	-0.013	-0.008	13.722	-0.049	-0.049	0.000	0.000	0.000	0.000
71	A	89	LEU	0	-0.018	0.006	16.338	0.028	0.028	0.000	0.000	0.000	0.000
72	A	90	HIS	1	0.881	0.955	18.047	-0.336	-0.336	0.000	0.000	0.000	0.000
73	A	91	ILE	0	0.008	-0.015	20.711	0.021	0.021	0.000	0.000	0.000	0.000
74	A	92	SER	0	0.003	0.004	24.214	-0.023	-0.023	0.000	0.000	0.000	0.000
75	A	93	SER	0	-0.027	-0.022	27.832	0.004	0.004	0.000	0.000	0.000	0.000
76	A	94	SER	0	-0.049	-0.023	26.661	0.003	0.003	0.000	0.000	0.000	0.000
77	A	95	GLN	0	0.023	-0.004	28.631	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	96	ILE	0	0.080	0.032	29.071	0.012	0.012	0.000	0.000	0.000	0.000
79	A	97	THR	0	-0.026	-0.004	29.186	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	98	ASP	-1	-0.792	-0.860	25.268	0.195	0.195	0.000	0.000	0.000	0.000
81	A	99	SER	0	0.038	0.031	24.165	0.013	0.013	0.000	0.000	0.000	0.000
82	A	100	GLY	0	-0.059	-0.027	22.590	0.009	0.009	0.000	0.000	0.000	0.000
83	A	101	THR	0	-0.027	0.001	16.142	-0.027	-0.027	0.000	0.000	0.000	0.000
84	A	102	TYR	0	-0.023	-0.031	16.905	0.041	0.041	0.000	0.000	0.000	0.000
85	A	103	LEU	0	0.001	0.004	11.899	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	105	ALA	0	0.013	0.000	8.567	0.145	0.145	0.000	0.000	0.000	0.000
87	A	106	ILE	0	-0.008	0.009	4.841	-0.247	-0.247	0.000	0.000	0.000	0.000
88	A	107	ALA	0	0.055	0.026	7.914	0.132	0.132	0.000	0.000	0.000	0.000
89	A	108	SER	0	0.044	0.025	6.545	-0.347	-0.347	0.000	0.000	0.000	0.000
90	A	109	SER	0	0.011	-0.006	8.622	-0.305	-0.305	0.000	0.000	0.000	0.000
91	A	110	SER	0	0.007	0.003	12.262	0.040	0.040	0.000	0.000	0.000	0.000
92	A	113	PHE	0	0.013	0.005	14.572	-0.060	-0.060	0.000	0.000	0.000	0.000
93	A	114	SER	0	-0.044	-0.020	9.442	-0.161	-0.161	0.000	0.000	0.000	0.000
94	A	115	LYS	1	0.900	0.941	6.483	-1.523	-1.523	0.000	0.000	0.000	0.000
95	A	116	LEU	0	0.041	0.016	8.807	0.234	0.234	0.000	0.000	0.000	0.000
96	A	117	VAL	0	-0.051	-0.015	2.400	-0.849	-0.415	0.722	-0.271	-0.885	0.001
97	A	118	PHE	0	0.021	0.002	5.854	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	119	GLY	0	0.035	0.020	6.172	0.572	0.572	0.000	0.000	0.000	0.000
99	A	120	GLN	0	-0.066	-0.055	6.416	0.000	0.000	0.000	0.000	0.000	0.000
100	A	121	GLY	0	-0.019	0.001	9.138	-0.102	-0.102	0.000	0.000	0.000	0.000
101	A	122	THR	0	-0.037	-0.024	12.313	-0.062	-0.062	0.000	0.000	0.000	0.000
102	A	123	SER	0	-0.063	-0.021	15.048	0.023	0.023	0.000	0.000	0.000	0.000
103	A	124	LEU	0	0.037	0.004	18.398	-0.023	-0.023	0.000	0.000	0.000	0.000
104	A	125	SER	0	-0.015	0.000	21.473	0.005	0.005	0.000	0.000	0.000	0.000
105	A	126	VAL	0	0.018	0.008	25.114	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	127	VAL	0	0.004	-0.001	27.892	0.001	0.001	0.000	0.000	0.000	0.000
107	A	128	PRO	0	0.065	0.029	31.030	0.001	0.001	0.000	0.000	0.000	0.000
108	A	129	ASN	0	-0.041	-0.011	34.607	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	130	ILE	0	-0.015	0.000	36.873	0.001	0.001	0.000	0.000	0.000	0.000
110	A	131	GLN	0	-0.040	-0.019	39.819	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	132	ASN	0	-0.055	-0.031	42.654	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	133	PRO	0	-0.013	0.002	41.926	0.002	0.002	0.000	0.000	0.000	0.000
113	A	134	ASP	-1	-0.923	-0.960	43.911	0.020	0.020	0.000	0.000	0.000	0.000
114	A	135	PRO	0	-0.013	-0.005	43.279	0.001	0.001	0.000	0.000	0.000	0.000
115	A	136	ALA	0	0.030	0.030	44.726	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	137	VAL	0	-0.035	-0.018	44.502	0.002	0.002	0.000	0.000	0.000	0.000
117	A	138	TYR	0	0.027	0.012	46.822	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	139	GLN	0	0.040	0.006	47.928	0.000	0.000	0.000	0.000	0.000	0.000
119	A	140	LEU	0	-0.026	-0.008	46.414	0.001	0.001	0.000	0.000	0.000	0.000
120	A	141	ARG	1	0.859	0.906	50.092	-0.020	-0.020	0.000	0.000	0.000	0.000
121	A	142	ASP	-1	-0.931	-0.946	50.924	0.032	0.032	0.000	0.000	0.000	0.000
122	A	150	VAL	0	-0.028	-0.021	44.494	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	151	CYS	0	-0.046	-0.026	45.237	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	152	LEU	0	0.012	-0.001	42.242	0.002	0.002	0.000	0.000	0.000	0.000
125	A	153	PHE	0	0.015	0.029	38.916	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	154	THR	0	0.011	-0.060	41.152	0.005	0.005	0.000	0.000	0.000	0.000
127	A	155	ASP	-1	-0.793	-0.861	41.719	0.036	0.036	0.000	0.000	0.000	0.000
128	A	156	PHE	0	0.016	0.025	36.222	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	157	ASP	-1	-0.777	-0.879	37.820	0.020	0.020	0.000	0.000	0.000	0.000
130	A	158	SER	0	0.010	-0.031	33.659	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	159	GLN	0	-0.100	-0.056	33.521	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	160	THR	0	-0.019	-0.002	34.081	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	161	ASN	0	-0.056	-0.032	30.989	0.013	0.013	0.000	0.000	0.000	0.000
134	A	162	VAL	0	0.051	0.035	33.072	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	163	SER	0	-0.057	-0.032	32.820	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	164	GLN	0	0.012	0.003	31.112	0.002	0.002	0.000	0.000	0.000	0.000
137	A	165	SER	0	0.045	0.031	35.535	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	166	LYS	1	0.904	0.946	36.397	0.043	0.043	0.000	0.000	0.000	0.000
139	A	167	ASP	-1	-0.868	-0.912	39.003	-0.015	-0.015	0.000	0.000	0.000	0.000
140	A	168	SER	0	-0.003	-0.021	39.701	0.002	0.002	0.000	0.000	0.000	0.000
141	A	169	ASP	-1	-0.857	-0.899	40.739	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	170	VAL	0	-0.031	-0.012	41.532	0.004	0.004	0.000	0.000	0.000	0.000
143	A	171	TYR	0	-0.021	-0.001	38.500	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	172	ILE	0	-0.004	-0.016	37.054	0.001	0.001	0.000	0.000	0.000	0.000
145	A	173	THR	0	-0.067	-0.027	34.805	0.000	0.000	0.000	0.000	0.000	0.000
146	A	174	ASP	-1	-0.821	-0.912	29.793	0.027	0.027	0.000	0.000	0.000	0.000
147	A	175	LYS	1	0.823	0.908	31.196	-0.025	-0.025	0.000	0.000	0.000	0.000
148	A	176	CYS	0	-0.086	-0.031	32.211	0.007	0.007	0.000	0.000	0.000	0.000
149	A	177	VAL	0	0.035	0.011	32.424	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	178	LEU	0	-0.056	-0.011	35.192	0.008	0.008	0.000	0.000	0.000	0.000
151	A	179	ASP	-1	-0.820	-0.950	37.139	0.090	0.090	0.000	0.000	0.000	0.000
152	A	180	MET	0	-0.027	0.001	39.154	0.003	0.003	0.000	0.000	0.000	0.000
153	A	181	ARG	1	0.981	0.974	38.106	-0.103	-0.103	0.000	0.000	0.000	0.000
154	A	182	SER	0	-0.076	-0.042	42.334	0.001	0.001	0.000	0.000	0.000	0.000
155	A	183	MET	0	-0.064	-0.029	45.498	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	184	ASP	-1	-0.926	-0.961	40.989	0.076	0.076	0.000	0.000	0.000	0.000
157	A	185	PHE	0	0.007	0.033	43.214	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	186	LYS	1	0.864	0.938	36.368	-0.080	-0.080	0.000	0.000	0.000	0.000
159	A	187	SER	0	-0.020	-0.020	39.337	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	188	ASN	0	-0.033	-0.023	35.356	0.011	0.011	0.000	0.000	0.000	0.000
161	A	189	SER	0	0.002	-0.002	37.163	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	190	ALA	0	0.021	0.010	36.796	0.004	0.004	0.000	0.000	0.000	0.000
163	A	191	VAL	0	-0.006	-0.005	38.335	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	192	ALA	0	0.019	0.013	39.437	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	193	TRP	0	-0.033	-0.041	38.644	0.001	0.001	0.000	0.000	0.000	0.000
166	A	194	SER	0	0.025	0.017	43.230	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	195	ASN	0	-0.059	-0.028	45.728	0.003	0.003	0.000	0.000	0.000	0.000
168	A	196	LYS	1	0.797	0.872	46.275	0.007	0.007	0.000	0.000	0.000	0.000
169	A	197	SER	0	-0.039	-0.029	50.455	0.001	0.001	0.000	0.000	0.000	0.000
170	A	198	ASP	-1	-0.870	-0.934	50.727	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	199	PHE	0	-0.009	0.018	44.422	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	200	ALA	0	0.036	0.003	49.155	0.002	0.002	0.000	0.000	0.000	0.000
173	A	202	ALA	0	0.015	0.008	47.662	0.000	0.000	0.000	0.000	0.000	0.000
174	A	203	ASN	0	-0.012	-0.005	47.348	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	204	ALA	0	-0.047	-0.006	44.527	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	205	PHE	0	0.057	0.012	39.851	0.001	0.001	0.000	0.000	0.000	0.000
177	A	206	ASN	0	0.025	0.010	41.112	0.000	0.000	0.000	0.000	0.000	0.000
178	A	207	ASN	0	-0.066	-0.026	36.988	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	208	SER	0	0.012	0.011	37.118	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	209	ILE	0	-0.015	-0.004	36.054	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	210	ILE	0	-0.019	-0.009	38.208	0.003	0.003	0.000	0.000	0.000	0.000
182	A	211	PRO	0	0.037	0.020	40.398	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	212	GLU	-1	-0.914	-0.944	43.119	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	213	ASP	-1	-0.938	-0.968	46.060	0.006	0.006	0.000	0.000	0.000	0.000
185	A	214	THR	0	-0.078	-0.051	44.768	0.003	0.003	0.000	0.000	0.000	0.000
186	A	215	PHE	0	0.010	0.002	47.082	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	216	PHE	0	0.020	-0.002	46.544	0.002	0.002	0.000	0.000	0.000	0.000
188	A	217	PRO	0	-0.035	-0.004	51.055	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	218	SER	0	-0.049	-0.019	54.220	-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)