FMO DATABASE

FMODB ID: KG343

Calculation Name: 1YQF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1YQF

Chain ID: A

ChEMBL ID:

UniProt ID: Q4Q7K6

Base Structure: X-ray

Registration Date: 2023-09-21

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	182
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1809265.567645
FMO2-HF: Nuclear repulsion	1736353.743869
FMO2-HF: Total energy	-72911.823775
FMO2-MP2: Total energy	-73123.123142

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:14:ALA)

Summations of interaction energy for fragment #1(A:14:ALA)

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.
-8.533	-4.133	2.84	-2.903	-4.336	-0.023

Interaction energy analysis for fragmet #1(A:14:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : -0.008

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	16	ASP	-1	-0.902	-0.959	2.427	-8.832	-5.560	1.618	-2.118	-2.771	-0.019
4	A	17	ALA	0	0.050	0.031	2.338	0.072	0.939	1.218	-0.746	-1.339	-0.004
5	A	18	ALA	0	0.019	0.008	3.841	1.133	1.394	0.004	-0.039	-0.226	0.000
6	A	19	LEU	0	-0.014	-0.001	6.185	0.690	0.690	0.000	0.000	0.000	0.000
7	A	20	ALA	0	0.032	0.018	7.136	0.398	0.398	0.000	0.000	0.000	0.000
8	A	21	ASP	-1	-0.936	-0.979	7.541	-1.301	-1.301	0.000	0.000	0.000	0.000
9	A	22	ALA	0	-0.045	-0.023	10.080	0.230	0.230	0.000	0.000	0.000	0.000
10	A	23	THR	0	0.037	0.016	11.440	0.123	0.123	0.000	0.000	0.000	0.000
11	A	24	ARG	1	0.871	0.948	11.367	0.809	0.809	0.000	0.000	0.000	0.000
12	A	25	ARG	1	0.922	0.958	10.691	0.690	0.690	0.000	0.000	0.000	0.000
13	A	26	GLU	-1	-0.858	-0.918	15.998	-0.290	-0.290	0.000	0.000	0.000	0.000
14	A	27	LEU	0	-0.023	-0.013	16.766	0.044	0.044	0.000	0.000	0.000	0.000
15	A	28	GLU	-1	-0.953	-0.980	16.983	-0.406	-0.406	0.000	0.000	0.000	0.000
16	A	29	GLU	-1	-0.968	-0.976	20.002	-0.215	-0.215	0.000	0.000	0.000	0.000
17	A	30	GLU	-1	-0.807	-0.916	21.779	-0.199	-0.199	0.000	0.000	0.000	0.000
18	A	31	MET	0	-0.086	-0.048	22.385	0.033	0.033	0.000	0.000	0.000	0.000
19	A	32	GLY	0	-0.039	-0.012	24.591	0.016	0.016	0.000	0.000	0.000	0.000
20	A	33	ARG	1	0.815	0.932	26.235	0.187	0.187	0.000	0.000	0.000	0.000
21	A	34	SER	0	-0.068	-0.045	28.446	0.004	0.004	0.000	0.000	0.000	0.000
22	A	35	ASP	-1	-0.886	-0.949	30.771	-0.127	-0.127	0.000	0.000	0.000	0.000
23	A	36	LYS	1	0.887	0.964	26.894	0.198	0.198	0.000	0.000	0.000	0.000
24	A	37	PRO	0	0.012	0.001	31.120	0.009	0.009	0.000	0.000	0.000	0.000
25	A	38	GLU	-1	-0.914	-0.953	33.806	-0.104	-0.104	0.000	0.000	0.000	0.000
26	A	39	GLN	0	-0.059	-0.028	36.206	0.004	0.004	0.000	0.000	0.000	0.000
27	A	40	PRO	0	-0.004	0.018	37.514	0.004	0.004	0.000	0.000	0.000	0.000
28	A	41	THR	0	-0.007	-0.016	41.007	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	42	PRO	0	-0.019	-0.002	43.331	0.002	0.002	0.000	0.000	0.000	0.000
30	A	43	PRO	0	0.031	0.005	45.663	0.002	0.002	0.000	0.000	0.000	0.000
31	A	44	ALA	0	0.006	-0.002	49.312	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	45	GLY	0	-0.045	-0.024	51.984	0.001	0.001	0.000	0.000	0.000	0.000
33	A	46	TRP	0	-0.008	0.000	47.748	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	47	GLN	0	-0.001	0.002	44.339	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	48	VAL	0	0.024	0.016	40.086	0.001	0.001	0.000	0.000	0.000	0.000
36	A	49	VAL	0	-0.012	-0.001	41.053	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	50	ARG	1	0.966	0.997	30.795	0.156	0.156	0.000	0.000	0.000	0.000
38	A	51	LYS	1	0.965	0.991	36.795	0.108	0.108	0.000	0.000	0.000	0.000
39	A	52	PRO	0	-0.003	-0.005	35.394	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	53	GLY	0	-0.008	-0.007	31.104	0.000	0.000	0.000	0.000	0.000	0.000
41	A	54	THR	0	-0.079	-0.045	30.428	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	55	CYS	0	0.071	0.039	30.582	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	56	THR	0	-0.052	-0.014	33.066	0.008	0.008	0.000	0.000	0.000	0.000
44	A	57	PHE	0	-0.015	-0.021	34.181	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	58	ASP	-1	-0.781	-0.875	39.393	-0.081	-0.081	0.000	0.000	0.000	0.000
46	A	59	LEU	0	-0.018	-0.002	43.137	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	60	THR	0	-0.025	-0.019	45.656	0.004	0.004	0.000	0.000	0.000	0.000
48	A	61	LYS	1	0.938	0.962	48.676	0.054	0.054	0.000	0.000	0.000	0.000
49	A	62	SER	0	-0.010	0.010	52.183	0.000	0.000	0.000	0.000	0.000	0.000
50	A	63	PHE	0	-0.040	-0.032	55.816	0.000	0.000	0.000	0.000	0.000	0.000
51	A	64	GLU	-1	-0.905	-0.947	58.580	-0.040	-0.040	0.000	0.000	0.000	0.000
52	A	65	GLY	0	-0.082	-0.042	60.943	0.001	0.001	0.000	0.000	0.000	0.000
53	A	66	GLU	-1	-0.834	-0.890	57.763	-0.045	-0.045	0.000	0.000	0.000	0.000
54	A	67	ASP	-1	-0.926	-0.965	53.411	-0.055	-0.055	0.000	0.000	0.000	0.000
55	A	68	LEU	0	-0.024	-0.021	52.568	0.000	0.000	0.000	0.000	0.000	0.000
56	A	69	VAL	0	-0.033	-0.029	46.545	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	70	VAL	0	0.016	0.024	45.341	0.002	0.002	0.000	0.000	0.000	0.000
58	A	71	ARG	1	0.800	0.894	41.550	0.077	0.077	0.000	0.000	0.000	0.000
59	A	72	TYR	0	0.026	0.011	38.319	0.004	0.004	0.000	0.000	0.000	0.000
60	A	73	SER	0	-0.005	-0.018	34.665	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	74	THR	0	0.032	0.008	32.094	0.005	0.005	0.000	0.000	0.000	0.000
62	A	75	ASN	0	-0.024	0.002	29.916	-0.013	-0.013	0.000	0.000	0.000	0.000
63	A	76	GLN	0	0.021	0.012	29.649	0.000	0.000	0.000	0.000	0.000	0.000
64	A	77	ASP	-1	-0.920	-0.963	31.079	-0.100	-0.100	0.000	0.000	0.000	0.000
65	A	78	SER	0	-0.074	-0.035	29.441	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	79	ASP	-1	-0.881	-0.937	30.856	-0.074	-0.074	0.000	0.000	0.000	0.000
67	A	80	LYS	1	0.899	0.944	34.105	0.068	0.068	0.000	0.000	0.000	0.000
68	A	81	ALA	0	0.010	0.010	32.927	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	82	ASN	0	-0.057	-0.045	34.874	0.002	0.002	0.000	0.000	0.000	0.000
70	A	83	SER	0	0.006	0.019	38.448	0.001	0.001	0.000	0.000	0.000	0.000
71	A	84	HIS	0	0.062	0.028	36.576	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	85	ASN	0	-0.019	-0.008	40.346	0.007	0.007	0.000	0.000	0.000	0.000
73	A	86	ILE	0	-0.019	-0.012	41.645	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	87	PHE	0	-0.043	-0.010	41.620	0.003	0.003	0.000	0.000	0.000	0.000
75	A	88	VAL	0	0.007	0.006	46.305	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	89	TYR	0	-0.025	-0.027	45.906	0.001	0.001	0.000	0.000	0.000	0.000
77	A	90	ILE	0	-0.011	-0.006	51.163	0.000	0.000	0.000	0.000	0.000	0.000
78	A	91	THR	0	-0.046	-0.039	53.834	0.000	0.000	0.000	0.000	0.000	0.000
79	A	92	GLN	0	0.040	0.023	55.954	0.000	0.000	0.000	0.000	0.000	0.000
80	A	93	LYS	1	1.009	0.990	58.881	0.038	0.038	0.000	0.000	0.000	0.000
81	A	94	ASN	0	-0.084	-0.057	60.760	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	95	GLY	0	0.050	0.039	57.484	0.000	0.000	0.000	0.000	0.000	0.000
83	A	96	GLN	0	0.031	0.022	56.731	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	97	THR	0	-0.037	-0.010	52.481	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	98	MET	0	-0.019	0.002	55.066	0.001	0.001	0.000	0.000	0.000	0.000
86	A	99	GLN	0	-0.024	-0.021	47.654	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	100	ALA	0	0.001	-0.007	51.248	0.002	0.002	0.000	0.000	0.000	0.000
88	A	101	ASP	-1	-0.798	-0.892	47.267	-0.061	-0.061	0.000	0.000	0.000	0.000
89	A	102	LEU	0	-0.016	-0.029	47.385	0.003	0.003	0.000	0.000	0.000	0.000
90	A	103	SER	0	-0.006	0.004	44.799	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	104	ILE	0	-0.070	-0.019	43.242	0.003	0.003	0.000	0.000	0.000	0.000
92	A	105	GLU	-1	-0.888	-0.956	43.682	-0.057	-0.057	0.000	0.000	0.000	0.000
93	A	106	GLU	-1	-0.931	-0.968	44.901	-0.052	-0.052	0.000	0.000	0.000	0.000
94	A	107	GLY	0	-0.066	-0.028	45.829	0.002	0.002	0.000	0.000	0.000	0.000
95	A	108	GLU	-1	-0.928	-0.948	47.363	-0.042	-0.042	0.000	0.000	0.000	0.000
96	A	109	LEU	0	-0.053	-0.035	48.316	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	110	VAL	0	0.035	0.033	49.175	0.003	0.003	0.000	0.000	0.000	0.000
98	A	111	LEU	0	-0.035	-0.027	49.803	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	112	ASN	0	0.002	-0.015	47.406	0.004	0.004	0.000	0.000	0.000	0.000
100	A	113	ASN	0	-0.080	-0.046	50.554	0.001	0.001	0.000	0.000	0.000	0.000
101	A	114	ILE	0	0.046	0.028	52.245	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	115	ARG	1	0.910	0.978	49.471	0.052	0.052	0.000	0.000	0.000	0.000
103	A	116	PHE	0	-0.011	-0.022	54.976	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	117	TYR	0	-0.004	-0.015	49.764	0.001	0.001	0.000	0.000	0.000	0.000
105	A	118	ASP	-1	-0.908	-0.958	55.822	-0.039	-0.039	0.000	0.000	0.000	0.000
106	A	119	GLU	-1	-0.973	-0.983	53.865	-0.048	-0.048	0.000	0.000	0.000	0.000
107	A	120	ALA	0	0.021	-0.002	52.460	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	121	ALA	0	0.002	0.004	49.697	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	122	LEU	0	0.033	0.029	48.955	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	123	ALA	0	-0.001	0.005	49.456	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	124	LYS	1	0.936	0.968	46.749	0.060	0.060	0.000	0.000	0.000	0.000
112	A	125	ASP	-1	-0.891	-0.927	45.132	-0.070	-0.070	0.000	0.000	0.000	0.000
113	A	126	THR	0	-0.036	-0.028	39.736	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	127	GLY	0	0.001	-0.019	39.307	0.001	0.001	0.000	0.000	0.000	0.000
115	A	128	ALA	0	0.025	0.007	38.724	0.002	0.002	0.000	0.000	0.000	0.000
116	A	129	GLU	-1	-0.885	-0.957	40.632	-0.056	-0.056	0.000	0.000	0.000	0.000
117	A	130	ALA	0	-0.062	-0.020	43.754	0.003	0.003	0.000	0.000	0.000	0.000
118	A	131	GLU	-1	-0.869	-0.936	42.238	-0.068	-0.068	0.000	0.000	0.000	0.000
119	A	132	ALA	0	0.000	-0.006	44.485	0.003	0.003	0.000	0.000	0.000	0.000
120	A	133	LYS	1	0.955	0.974	46.029	0.061	0.061	0.000	0.000	0.000	0.000
121	A	134	ARG	1	0.853	0.936	44.165	0.068	0.068	0.000	0.000	0.000	0.000
122	A	135	ASN	0	-0.049	-0.024	44.397	0.002	0.002	0.000	0.000	0.000	0.000
123	A	136	GLU	-1	-0.976	-0.968	48.862	-0.040	-0.040	0.000	0.000	0.000	0.000
124	A	137	LEU	0	-0.066	-0.024	52.139	0.002	0.002	0.000	0.000	0.000	0.000
125	A	138	TYR	0	-0.013	-0.005	53.782	0.000	0.000	0.000	0.000	0.000	0.000
126	A	139	THR	0	-0.006	-0.012	50.969	0.000	0.000	0.000	0.000	0.000	0.000
127	A	140	GLY	0	0.042	0.025	53.873	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	141	PRO	0	-0.062	-0.025	56.412	0.000	0.000	0.000	0.000	0.000	0.000
129	A	142	LEU	0	0.031	0.006	54.209	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	143	VAL	0	0.039	0.013	54.295	0.001	0.001	0.000	0.000	0.000	0.000
131	A	144	HIS	0	-0.010	-0.007	55.544	0.000	0.000	0.000	0.000	0.000	0.000
132	A	145	GLU	-1	-0.972	-0.989	57.221	-0.028	-0.028	0.000	0.000	0.000	0.000
133	A	146	LEU	0	-0.078	-0.020	58.870	0.001	0.001	0.000	0.000	0.000	0.000
134	A	147	ASP	-1	-0.888	-0.940	61.766	-0.026	-0.026	0.000	0.000	0.000	0.000
135	A	148	TYR	0	-0.016	-0.019	61.825	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	149	ASP	-1	-0.902	-0.955	63.477	-0.028	-0.028	0.000	0.000	0.000	0.000
137	A	150	LEU	0	-0.011	-0.010	62.029	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	151	LEU	0	0.058	0.024	56.919	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	152	ASN	0	0.043	0.026	59.578	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	153	CYS	0	-0.059	-0.037	61.392	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	154	VAL	0	-0.022	-0.007	57.183	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	155	MET	0	0.053	0.035	53.618	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	156	THR	0	0.014	0.018	57.613	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	157	TYR	0	-0.082	-0.047	57.909	0.000	0.000	0.000	0.000	0.000	0.000
145	A	158	LEU	0	0.008	-0.005	53.570	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	159	GLU	-1	-0.894	-0.934	55.828	-0.044	-0.044	0.000	0.000	0.000	0.000
147	A	160	LYS	1	0.880	0.934	56.892	0.036	0.036	0.000	0.000	0.000	0.000
148	A	161	ARG	1	0.753	0.870	55.834	0.044	0.044	0.000	0.000	0.000	0.000
149	A	162	GLY	0	-0.044	-0.024	53.724	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	163	VAL	0	-0.008	0.005	50.521	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	164	ASP	-1	-0.812	-0.923	51.567	-0.053	-0.053	0.000	0.000	0.000	0.000
152	A	165	GLU	-1	-0.889	-0.957	49.943	-0.051	-0.051	0.000	0.000	0.000	0.000
153	A	166	LYS	1	0.889	0.948	48.648	0.050	0.050	0.000	0.000	0.000	0.000
154	A	167	LEU	0	-0.029	-0.002	46.072	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	168	GLY	0	0.044	0.010	45.607	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	169	GLU	-1	-0.906	-0.955	43.885	-0.070	-0.070	0.000	0.000	0.000	0.000
157	A	170	PHE	0	0.014	0.004	41.734	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	171	VAL	0	0.016	0.007	40.536	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	172	VAL	0	0.005	0.015	39.297	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	173	LEU	0	0.016	0.001	37.972	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	174	TYR	0	-0.049	-0.037	36.531	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	175	SER	0	-0.016	-0.023	35.256	-0.009	-0.009	0.000	0.000	0.000	0.000
163	A	176	PHE	0	0.003	0.010	33.342	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	177	TRP	0	-0.029	-0.006	32.104	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	178	ALA	0	-0.017	-0.028	31.460	-0.011	-0.011	0.000	0.000	0.000	0.000
166	A	179	GLU	-1	-0.915	-0.949	27.330	-0.193	-0.193	0.000	0.000	0.000	0.000
167	A	180	GLN	0	-0.088	-0.058	25.739	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	181	GLN	0	-0.067	-0.034	26.439	-0.024	-0.024	0.000	0.000	0.000	0.000
169	A	182	ASP	-1	-0.901	-0.955	25.962	-0.211	-0.211	0.000	0.000	0.000	0.000
170	A	183	TYR	0	0.008	0.016	20.491	-0.043	-0.043	0.000	0.000	0.000	0.000
171	A	184	GLU	-1	-0.808	-0.914	21.682	-0.267	-0.267	0.000	0.000	0.000	0.000
172	A	185	ALA	0	-0.017	-0.013	21.093	-0.038	-0.038	0.000	0.000	0.000	0.000
173	A	186	TRP	0	-0.029	-0.016	17.809	-0.053	-0.053	0.000	0.000	0.000	0.000
174	A	187	LEU	0	0.015	0.014	17.295	-0.064	-0.064	0.000	0.000	0.000	0.000
175	A	188	THR	0	-0.023	-0.005	15.984	-0.084	-0.084	0.000	0.000	0.000	0.000
176	A	189	THR	0	-0.074	-0.045	16.137	-0.051	-0.051	0.000	0.000	0.000	0.000
177	A	190	MET	0	0.005	0.008	12.837	-0.058	-0.058	0.000	0.000	0.000	0.000
178	A	191	ASN	0	-0.045	-0.020	11.741	-0.090	-0.090	0.000	0.000	0.000	0.000
179	A	192	LYS	1	0.939	0.965	11.288	0.314	0.314	0.000	0.000	0.000	0.000
180	A	193	PHE	0	-0.089	-0.050	11.487	-0.016	-0.016	0.000	0.000	0.000	0.000
181	A	194	ALA	0	-0.040	-0.006	7.773	-0.035	-0.035	0.000	0.000	0.000	0.000
182	A	195	SER	0	-0.060	-0.011	6.922	-0.317	-0.317	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:14:ALA)