FMO DATABASE

FMODB ID: NNY4Q

Calculation Name: 1Q6H-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1Q6H

Chain ID: A

ChEMBL ID:

UniProt ID: P45523

Base Structure: X-ray

Registration Date: 2023-09-24

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	210
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1963272.439206
FMO2-HF: Nuclear repulsion	1884127.269249
FMO2-HF: Total energy	-79145.169957
FMO2-MP2: Total energy	-79380.085018

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:15:ALA)

Summations of interaction energy for fragment #1(A:15: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.
-0.456	1.429	0.24	-0.765	-1.36	0.002

Interaction energy analysis for fragmet #1(A:15:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / q_NPA : 0.002

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	17	LYS	1	0.885	0.936	2.636	1.274	3.159	0.240	-0.765	-1.360	0.002
4	A	18	ASN	0	0.008	-0.007	6.129	0.138	0.138	0.000	0.000	0.000	0.000
5	A	19	ASP	-1	-0.808	-0.884	8.959	0.244	0.244	0.000	0.000	0.000	0.000
6	A	20	ASP	-1	-0.820	-0.892	11.517	-0.042	-0.042	0.000	0.000	0.000	0.000
7	A	21	GLN	0	-0.015	-0.004	6.300	-0.510	-0.510	0.000	0.000	0.000	0.000
8	A	22	LYS	1	0.924	0.957	6.981	-1.394	-1.394	0.000	0.000	0.000	0.000
9	A	23	SER	0	0.011	-0.030	8.262	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	24	ALA	0	0.013	0.023	11.338	-0.021	-0.021	0.000	0.000	0.000	0.000
11	A	25	TYR	0	-0.013	-0.011	7.833	-0.043	-0.043	0.000	0.000	0.000	0.000
12	A	26	ALA	0	-0.009	-0.006	9.798	0.011	0.011	0.000	0.000	0.000	0.000
13	A	27	LEU	0	0.025	0.016	11.440	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	28	GLY	0	0.047	0.026	13.367	0.001	0.001	0.000	0.000	0.000	0.000
15	A	29	ALA	0	-0.025	-0.016	11.363	0.005	0.005	0.000	0.000	0.000	0.000
16	A	30	SER	0	-0.044	-0.018	13.493	0.011	0.011	0.000	0.000	0.000	0.000
17	A	31	LEU	0	0.042	0.012	16.407	0.001	0.001	0.000	0.000	0.000	0.000
18	A	32	GLY	0	0.027	0.015	16.734	0.001	0.001	0.000	0.000	0.000	0.000
19	A	33	ARG	1	0.875	0.937	16.949	0.004	0.004	0.000	0.000	0.000	0.000
20	A	34	TYR	0	0.029	0.018	18.669	0.009	0.009	0.000	0.000	0.000	0.000
21	A	35	MET	0	0.041	0.028	21.159	0.007	0.007	0.000	0.000	0.000	0.000
22	A	36	GLU	-1	-0.852	-0.921	19.884	-0.073	-0.073	0.000	0.000	0.000	0.000
23	A	37	ASN	0	-0.012	-0.021	21.868	0.015	0.015	0.000	0.000	0.000	0.000
24	A	38	SER	0	0.037	0.020	24.370	0.006	0.006	0.000	0.000	0.000	0.000
25	A	39	LEU	0	-0.005	-0.005	25.094	0.003	0.003	0.000	0.000	0.000	0.000
26	A	40	LYS	1	0.869	0.937	23.280	0.063	0.063	0.000	0.000	0.000	0.000
27	A	41	GLU	-1	-0.823	-0.898	27.783	-0.013	-0.013	0.000	0.000	0.000	0.000
28	A	42	GLN	0	0.026	0.006	29.347	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	43	GLU	-1	-0.865	-0.920	28.747	-0.050	-0.050	0.000	0.000	0.000	0.000
30	A	44	LYS	1	0.748	0.859	30.446	0.018	0.018	0.000	0.000	0.000	0.000
31	A	45	LEU	0	-0.054	-0.033	34.273	0.003	0.003	0.000	0.000	0.000	0.000
32	A	46	GLY	0	-0.001	0.006	35.779	0.000	0.000	0.000	0.000	0.000	0.000
33	A	47	ILE	0	-0.102	-0.041	33.072	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	48	LYS	1	0.876	0.922	31.144	0.051	0.051	0.000	0.000	0.000	0.000
35	A	49	LEU	0	-0.010	0.000	29.042	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	50	ASP	-1	-0.828	-0.913	28.057	-0.099	-0.099	0.000	0.000	0.000	0.000
37	A	51	LYS	1	0.905	0.918	22.159	0.100	0.100	0.000	0.000	0.000	0.000
38	A	52	ASP	-1	-0.878	-0.922	23.632	-0.150	-0.150	0.000	0.000	0.000	0.000
39	A	53	GLN	0	-0.024	-0.013	24.516	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	54	LEU	0	-0.052	-0.015	22.753	0.000	0.000	0.000	0.000	0.000	0.000
41	A	55	ILE	0	-0.021	-0.021	18.937	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	56	ALA	0	0.031	0.023	21.841	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	57	GLY	0	0.054	0.034	24.045	0.002	0.002	0.000	0.000	0.000	0.000
44	A	58	VAL	0	-0.051	-0.026	19.688	0.002	0.002	0.000	0.000	0.000	0.000
45	A	59	GLN	0	-0.029	-0.026	17.682	0.010	0.010	0.000	0.000	0.000	0.000
46	A	60	ASP	-1	-0.821	-0.896	21.398	-0.115	-0.115	0.000	0.000	0.000	0.000
47	A	61	ALA	0	-0.006	-0.006	24.933	0.005	0.005	0.000	0.000	0.000	0.000
48	A	62	PHE	0	-0.061	-0.011	17.529	0.000	0.000	0.000	0.000	0.000	0.000
49	A	63	ALA	0	-0.043	-0.017	22.292	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	64	ASP	-1	-0.938	-0.963	23.664	-0.083	-0.083	0.000	0.000	0.000	0.000
51	A	65	LYS	1	0.871	0.919	26.533	0.115	0.115	0.000	0.000	0.000	0.000
52	A	66	SER	0	-0.018	-0.021	28.520	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	67	LYS	1	0.823	0.888	28.083	0.108	0.108	0.000	0.000	0.000	0.000
54	A	68	LEU	0	-0.043	-0.001	31.780	0.004	0.004	0.000	0.000	0.000	0.000
55	A	69	SER	0	0.037	-0.011	32.715	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	70	ASP	-1	-0.844	-0.936	32.798	-0.053	-0.053	0.000	0.000	0.000	0.000
57	A	71	GLN	0	-0.024	-0.012	34.843	0.001	0.001	0.000	0.000	0.000	0.000
58	A	72	GLU	-1	-0.822	-0.874	36.420	-0.050	-0.050	0.000	0.000	0.000	0.000
59	A	73	ILE	0	-0.015	0.008	30.535	0.001	0.001	0.000	0.000	0.000	0.000
60	A	74	GLU	-1	-0.873	-0.928	34.364	-0.029	-0.029	0.000	0.000	0.000	0.000
61	A	75	GLN	0	0.020	0.011	36.417	0.001	0.001	0.000	0.000	0.000	0.000
62	A	76	THR	0	-0.041	-0.034	34.857	0.001	0.001	0.000	0.000	0.000	0.000
63	A	77	LEU	0	-0.020	-0.026	31.229	0.001	0.001	0.000	0.000	0.000	0.000
64	A	78	GLN	0	-0.045	-0.018	35.363	0.004	0.004	0.000	0.000	0.000	0.000
65	A	79	ALA	0	-0.017	-0.003	38.719	0.002	0.002	0.000	0.000	0.000	0.000
66	A	80	PHE	0	-0.032	-0.028	32.255	0.001	0.001	0.000	0.000	0.000	0.000
67	A	81	GLU	-1	-0.830	-0.913	35.870	-0.022	-0.022	0.000	0.000	0.000	0.000
68	A	82	ALA	0	-0.011	0.002	37.533	0.002	0.002	0.000	0.000	0.000	0.000
69	A	83	ARG	1	0.975	0.991	36.377	0.043	0.043	0.000	0.000	0.000	0.000
70	A	84	VAL	0	-0.016	0.000	34.633	0.001	0.001	0.000	0.000	0.000	0.000
71	A	85	LYS	1	0.900	0.933	37.838	0.022	0.022	0.000	0.000	0.000	0.000
72	A	86	SER	0	0.010	0.017	40.653	0.002	0.002	0.000	0.000	0.000	0.000
73	A	87	SER	0	-0.054	-0.048	38.857	0.000	0.000	0.000	0.000	0.000	0.000
74	A	88	ALA	0	-0.009	0.004	39.089	0.001	0.001	0.000	0.000	0.000	0.000
75	A	89	GLN	0	-0.007	0.003	40.571	0.002	0.002	0.000	0.000	0.000	0.000
76	A	90	ALA	0	0.007	-0.005	43.236	0.001	0.001	0.000	0.000	0.000	0.000
77	A	91	LYS	1	0.858	0.910	38.029	0.016	0.016	0.000	0.000	0.000	0.000
78	A	92	MET	0	0.021	0.010	42.636	0.002	0.002	0.000	0.000	0.000	0.000
79	A	93	GLU	-1	-0.816	-0.885	44.640	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	94	LYS	1	0.861	0.926	44.189	0.018	0.018	0.000	0.000	0.000	0.000
81	A	95	ASP	-1	-0.863	-0.909	42.249	-0.013	-0.013	0.000	0.000	0.000	0.000
82	A	96	ALA	0	-0.001	0.002	45.682	0.001	0.001	0.000	0.000	0.000	0.000
83	A	97	ALA	0	-0.003	-0.002	48.910	0.001	0.001	0.000	0.000	0.000	0.000
84	A	98	ASP	-1	-0.825	-0.908	46.372	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	99	ASN	0	-0.041	-0.026	45.308	0.000	0.000	0.000	0.000	0.000	0.000
86	A	100	GLH	0	-0.038	-0.044	49.324	0.001	0.001	0.000	0.000	0.000	0.000
87	A	101	ALA	0	-0.063	-0.026	52.295	0.001	0.001	0.000	0.000	0.000	0.000
88	A	102	LYS	1	0.967	0.976	45.337	0.010	0.010	0.000	0.000	0.000	0.000
89	A	103	GLY	0	0.035	0.012	51.871	0.001	0.001	0.000	0.000	0.000	0.000
90	A	104	LYS	1	0.933	0.974	53.300	0.006	0.006	0.000	0.000	0.000	0.000
91	A	105	GLU	-1	-0.939	-0.962	53.482	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	106	TYR	0	-0.004	-0.011	51.825	0.001	0.001	0.000	0.000	0.000	0.000
93	A	107	ARG	1	0.928	0.949	55.230	0.003	0.003	0.000	0.000	0.000	0.000
94	A	108	GLU	-1	-0.891	-0.936	58.036	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	109	LYS	1	0.890	0.951	56.621	0.002	0.002	0.000	0.000	0.000	0.000
96	A	110	PHE	0	0.034	0.004	57.574	0.000	0.000	0.000	0.000	0.000	0.000
97	A	111	ALA	0	0.017	-0.005	59.630	0.000	0.000	0.000	0.000	0.000	0.000
98	A	112	LYS	1	0.811	0.902	62.813	0.003	0.003	0.000	0.000	0.000	0.000
99	A	113	GLU	-1	-0.908	-0.927	59.505	0.000	0.000	0.000	0.000	0.000	0.000
100	A	114	LYS	1	0.995	0.980	63.971	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	115	GLY	0	-0.018	-0.024	64.918	0.000	0.000	0.000	0.000	0.000	0.000
102	A	116	VAL	0	-0.056	0.003	61.888	0.001	0.001	0.000	0.000	0.000	0.000
103	A	117	LYS	1	0.943	0.977	64.829	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	118	THR	0	0.042	0.010	64.300	0.000	0.000	0.000	0.000	0.000	0.000
105	A	119	SER	0	-0.070	-0.054	65.405	0.000	0.000	0.000	0.000	0.000	0.000
106	A	120	SER	0	0.020	-0.008	67.097	0.000	0.000	0.000	0.000	0.000	0.000
107	A	121	THR	0	-0.074	-0.063	64.602	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	122	GLY	0	0.005	0.004	63.248	0.000	0.000	0.000	0.000	0.000	0.000
109	A	123	LEU	0	-0.032	0.003	59.896	0.000	0.000	0.000	0.000	0.000	0.000
110	A	124	VAL	0	-0.022	0.001	59.928	0.000	0.000	0.000	0.000	0.000	0.000
111	A	125	TYR	0	-0.053	-0.039	60.413	0.000	0.000	0.000	0.000	0.000	0.000
112	A	126	GLN	0	0.024	0.012	60.403	0.000	0.000	0.000	0.000	0.000	0.000
113	A	127	VAL	0	-0.013	0.005	62.191	0.001	0.001	0.000	0.000	0.000	0.000
114	A	128	VAL	0	-0.032	-0.009	60.164	0.000	0.000	0.000	0.000	0.000	0.000
115	A	129	GLU	-1	-0.850	-0.920	63.166	0.009	0.009	0.000	0.000	0.000	0.000
116	A	130	ALA	0	0.010	0.007	65.668	0.000	0.000	0.000	0.000	0.000	0.000
117	A	131	GLY	0	0.061	0.039	67.679	0.000	0.000	0.000	0.000	0.000	0.000
118	A	132	LYS	1	0.878	0.915	68.311	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	133	GLY	0	0.010	0.003	70.685	0.000	0.000	0.000	0.000	0.000	0.000
120	A	134	GLU	-1	-0.858	-0.931	71.731	0.006	0.006	0.000	0.000	0.000	0.000
121	A	135	ALA	0	-0.055	-0.033	70.359	0.000	0.000	0.000	0.000	0.000	0.000
122	A	136	PRO	0	0.048	0.024	65.946	0.000	0.000	0.000	0.000	0.000	0.000
123	A	137	LYS	1	0.835	0.922	68.202	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	138	ASP	-1	-0.803	-0.896	66.819	0.005	0.005	0.000	0.000	0.000	0.000
125	A	139	SER	0	0.040	0.027	66.055	0.000	0.000	0.000	0.000	0.000	0.000
126	A	140	ASP	-1	-0.893	-0.930	66.829	0.008	0.008	0.000	0.000	0.000	0.000
127	A	141	THR	0	-0.049	-0.035	61.400	0.000	0.000	0.000	0.000	0.000	0.000
128	A	142	VAL	0	-0.005	-0.001	60.087	0.000	0.000	0.000	0.000	0.000	0.000
129	A	143	VAL	0	-0.020	-0.008	58.147	0.001	0.001	0.000	0.000	0.000	0.000
130	A	144	VAL	0	-0.001	-0.009	55.783	0.000	0.000	0.000	0.000	0.000	0.000
131	A	145	ASN	0	0.033	0.031	54.003	0.001	0.001	0.000	0.000	0.000	0.000
132	A	146	TYR	0	-0.067	-0.087	49.846	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	147	LYS	1	0.913	0.965	47.923	-0.009	-0.009	0.000	0.000	0.000	0.000
134	A	148	GLY	0	0.017	0.008	48.583	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	149	THR	0	-0.013	-0.008	46.231	0.001	0.001	0.000	0.000	0.000	0.000
136	A	150	LEU	0	0.022	0.010	43.481	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	151	ILE	0	-0.014	-0.016	47.328	0.000	0.000	0.000	0.000	0.000	0.000
138	A	152	ASP	-1	-0.900	-0.950	42.986	0.000	0.000	0.000	0.000	0.000	0.000
139	A	153	GLY	0	-0.001	0.002	45.015	0.000	0.000	0.000	0.000	0.000	0.000
140	A	154	LYS	1	0.852	0.926	38.976	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	155	GLU	-1	-0.836	-0.916	42.937	0.015	0.015	0.000	0.000	0.000	0.000
142	A	156	PHE	0	-0.041	-0.038	42.425	0.001	0.001	0.000	0.000	0.000	0.000
143	A	157	ASP	-1	-0.760	-0.840	44.103	0.016	0.016	0.000	0.000	0.000	0.000
144	A	158	ASN	0	0.001	-0.014	45.375	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	159	SER	0	0.069	0.047	46.852	0.001	0.001	0.000	0.000	0.000	0.000
146	A	160	TYR	0	-0.030	-0.021	48.768	0.001	0.001	0.000	0.000	0.000	0.000
147	A	161	THR	0	-0.088	-0.047	43.708	0.002	0.002	0.000	0.000	0.000	0.000
148	A	162	ARG	1	0.839	0.901	45.005	-0.017	-0.017	0.000	0.000	0.000	0.000
149	A	163	GLY	0	-0.028	-0.003	46.809	0.001	0.001	0.000	0.000	0.000	0.000
150	A	164	GLU	-1	-0.993	-0.988	49.240	0.021	0.021	0.000	0.000	0.000	0.000
151	A	165	PRO	0	-0.043	-0.014	51.698	0.000	0.000	0.000	0.000	0.000	0.000
152	A	166	LEU	0	0.000	0.002	51.347	0.000	0.000	0.000	0.000	0.000	0.000
153	A	167	SER	0	0.013	-0.008	54.289	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	168	PHE	0	-0.047	-0.030	55.873	0.000	0.000	0.000	0.000	0.000	0.000
155	A	169	ARG	1	0.999	1.004	58.582	-0.010	-0.010	0.000	0.000	0.000	0.000
156	A	170	LEU	0	0.006	0.011	60.694	0.000	0.000	0.000	0.000	0.000	0.000
157	A	171	ASP	-1	-0.908	-0.949	61.862	0.006	0.006	0.000	0.000	0.000	0.000
158	A	172	GLY	0	-0.029	-0.008	59.781	0.000	0.000	0.000	0.000	0.000	0.000
159	A	173	VAL	0	-0.064	-0.028	55.885	0.000	0.000	0.000	0.000	0.000	0.000
160	A	174	ILE	0	-0.015	0.006	53.572	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	175	PRO	0	0.104	0.033	57.065	0.000	0.000	0.000	0.000	0.000	0.000
162	A	176	GLY	0	0.041	0.019	58.590	0.000	0.000	0.000	0.000	0.000	0.000
163	A	177	TRP	0	-0.028	-0.021	54.034	0.000	0.000	0.000	0.000	0.000	0.000
164	A	178	THR	0	-0.024	-0.023	59.273	0.000	0.000	0.000	0.000	0.000	0.000
165	A	179	GLU	-1	-0.774	-0.841	62.356	0.002	0.002	0.000	0.000	0.000	0.000
166	A	180	GLY	0	0.041	0.006	61.791	0.000	0.000	0.000	0.000	0.000	0.000
167	A	181	LEU	0	0.001	-0.007	59.911	0.000	0.000	0.000	0.000	0.000	0.000
168	A	182	LYS	1	0.775	0.885	63.437	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	183	ASN	0	-0.083	-0.032	65.535	0.000	0.000	0.000	0.000	0.000	0.000
170	A	184	ILE	0	-0.054	-0.008	62.532	0.000	0.000	0.000	0.000	0.000	0.000
171	A	185	LYS	1	0.903	0.957	67.105	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	186	LYS	1	0.917	0.949	65.852	-0.011	-0.011	0.000	0.000	0.000	0.000
173	A	187	GLY	0	0.001	0.000	64.547	0.000	0.000	0.000	0.000	0.000	0.000
174	A	188	GLY	0	-0.010	0.001	64.573	0.000	0.000	0.000	0.000	0.000	0.000
175	A	189	LYS	1	0.832	0.908	59.471	-0.010	-0.010	0.000	0.000	0.000	0.000
176	A	190	ILE	0	-0.029	-0.015	60.100	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	191	LYS	1	0.954	1.008	54.972	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	192	LEU	0	-0.024	-0.015	57.095	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	193	VAL	0	-0.017	-0.014	55.188	0.000	0.000	0.000	0.000	0.000	0.000
180	A	194	ILE	0	0.003	0.000	55.218	0.000	0.000	0.000	0.000	0.000	0.000
181	A	195	PRO	0	0.006	0.009	54.958	0.000	0.000	0.000	0.000	0.000	0.000
182	A	196	PRO	0	0.032	0.029	52.590	0.001	0.001	0.000	0.000	0.000	0.000
183	A	197	GLU	-1	-0.806	-0.886	54.486	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	198	LEU	0	-0.042	-0.011	57.551	0.000	0.000	0.000	0.000	0.000	0.000
185	A	199	ALA	0	0.008	-0.015	53.117	0.001	0.001	0.000	0.000	0.000	0.000
186	A	200	TYR	0	0.033	0.012	50.130	0.000	0.000	0.000	0.000	0.000	0.000
187	A	201	GLY	0	-0.009	0.011	51.490	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	202	LYS	1	0.857	0.894	50.477	0.009	0.009	0.000	0.000	0.000	0.000
189	A	203	ALA	0	-0.013	-0.003	48.464	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	204	GLY	0	0.011	0.023	46.817	0.000	0.000	0.000	0.000	0.000	0.000
191	A	205	VAL	0	-0.005	-0.012	45.816	0.000	0.000	0.000	0.000	0.000	0.000
192	A	206	PRO	0	0.035	0.010	40.629	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	207	GLY	0	-0.011	0.001	40.978	0.001	0.001	0.000	0.000	0.000	0.000
194	A	208	ILE	0	-0.059	-0.030	41.897	0.000	0.000	0.000	0.000	0.000	0.000
195	A	209	PRO	0	0.022	0.011	42.428	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	210	PRO	0	0.045	0.055	44.608	0.001	0.001	0.000	0.000	0.000	0.000
197	A	211	ASN	0	-0.025	-0.052	47.599	0.000	0.000	0.000	0.000	0.000	0.000
198	A	212	SER	0	-0.015	-0.015	47.317	0.000	0.000	0.000	0.000	0.000	0.000
199	A	213	THR	0	-0.021	-0.012	49.767	0.000	0.000	0.000	0.000	0.000	0.000
200	A	214	LEU	0	-0.048	-0.017	49.162	0.000	0.000	0.000	0.000	0.000	0.000
201	A	215	VAL	0	-0.009	0.001	50.947	0.000	0.000	0.000	0.000	0.000	0.000
202	A	216	PHE	0	0.007	0.012	51.136	0.001	0.001	0.000	0.000	0.000	0.000
203	A	217	ASP	-1	-0.862	-0.921	52.774	0.007	0.007	0.000	0.000	0.000	0.000
204	A	218	VAL	0	-0.008	-0.016	54.385	0.001	0.001	0.000	0.000	0.000	0.000
205	A	219	GLU	-1	-0.798	-0.887	56.569	0.013	0.013	0.000	0.000	0.000	0.000
206	A	220	LEU	0	-0.011	-0.004	58.703	0.001	0.001	0.000	0.000	0.000	0.000
207	A	221	LEU	0	-0.005	-0.005	57.431	0.000	0.000	0.000	0.000	0.000	0.000
208	A	222	ASP	-1	-0.818	-0.912	61.811	0.012	0.012	0.000	0.000	0.000	0.000
209	A	223	VAL	0	0.007	0.007	63.605	0.000	0.000	0.000	0.000	0.000	0.000
210	A	224	LYS	1	0.900	0.960	62.098	-0.013	-0.013	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:15:ALA)