FMO DATABASE

FMODB ID: RY8Q8

Calculation Name: 1YQ1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1YQ1

Chain ID: A

ChEMBL ID:

UniProt ID: Q93698

Base Structure: X-ray

Registration Date: 2023-09-27

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	205
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2410533.672959
FMO2-HF: Nuclear repulsion	2329582.040566
FMO2-HF: Total energy	-80951.632393
FMO2-MP2: Total energy	-81193.0599

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:1:MET)

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

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.
-3.679	-2.253	-0.011	-0.653	-0.761	0.003

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : -0.003

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	3	SER	0	0.024	0.011	3.880	0.433	1.899	-0.010	-0.630	-0.825	0.003
4	A	4	TYR	0	-0.002	-0.004	6.453	0.690	0.690	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.828	0.915	9.310	1.061	1.061	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.016	-0.004	12.572	0.127	0.127	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.011	0.020	16.241	-0.024	-0.024	0.000	0.000	0.000	0.000
8	A	8	TYR	0	0.023	-0.009	19.171	0.055	0.055	0.000	0.000	0.000	0.000
9	A	9	PHE	0	0.038	0.031	22.696	-0.015	-0.015	0.000	0.000	0.000	0.000
10	A	10	PHE	0	0.028	0.003	25.060	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	11	PHE	0	-0.002	0.021	26.518	0.007	0.007	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.868	0.902	26.746	0.105	0.105	0.000	0.000	0.000	0.000
13	A	13	GLY	0	-0.025	-0.026	26.791	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.008	-0.002	26.948	0.014	0.014	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.063	0.032	23.030	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.755	-0.828	22.253	-0.197	-0.197	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.011	-0.002	23.276	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.011	0.011	17.944	0.014	0.014	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.748	0.846	18.815	0.257	0.257	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.024	-0.004	19.381	0.000	0.000	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.028	0.009	18.222	0.012	0.012	0.000	0.000	0.000	0.000
22	A	22	PHE	0	0.017	0.002	11.973	0.014	0.014	0.000	0.000	0.000	0.000
23	A	23	HIS	0	-0.055	-0.035	15.833	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.075	-0.020	18.080	0.021	0.021	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.000	0.000	15.730	0.025	0.025	0.000	0.000	0.000	0.000
26	A	26	GLY	0	-0.013	0.010	15.417	0.044	0.044	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.036	-0.013	9.700	0.010	0.010	0.000	0.000	0.000	0.000
28	A	28	GLN	0	-0.028	-0.026	8.447	-0.263	-0.263	0.000	0.000	0.000	0.000
29	A	29	PHE	0	-0.017	-0.012	9.435	-0.089	-0.089	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.822	-0.895	10.732	-1.044	-1.044	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.760	-0.884	13.178	-0.299	-0.299	0.000	0.000	0.000	0.000
32	A	32	VAL	0	0.009	0.010	15.710	0.038	0.038	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.842	0.910	18.333	0.418	0.418	0.000	0.000	0.000	0.000
34	A	34	MET	0	0.029	0.021	20.840	0.011	0.011	0.000	0.000	0.000	0.000
35	A	35	ASN	0	0.035	-0.003	24.029	0.025	0.025	0.000	0.000	0.000	0.000
36	A	36	PRO	0	-0.028	-0.003	27.616	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.900	-0.953	30.080	-0.150	-0.150	0.000	0.000	0.000	0.000
38	A	38	GLN	0	-0.021	-0.002	29.245	0.011	0.011	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.061	-0.043	27.193	-0.019	-0.019	0.000	0.000	0.000	0.000
40	A	40	TRP	0	0.010	0.003	28.205	0.017	0.017	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.017	0.011	28.693	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.830	-0.923	28.437	-0.178	-0.178	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.010	0.016	23.228	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.867	0.933	24.779	0.156	0.156	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.868	-0.932	26.861	-0.154	-0.154	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.004	-0.019	23.213	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.030	-0.004	22.111	-0.029	-0.029	0.000	0.000	0.000	0.000
48	A	48	PRO	0	0.032	0.015	19.400	0.037	0.037	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.045	-0.023	22.531	0.027	0.027	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.802	0.894	25.721	0.171	0.171	0.000	0.000	0.000	0.000
51	A	51	GLN	0	-0.014	-0.003	25.889	0.010	0.010	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.033	0.049	22.710	-0.018	-0.018	0.000	0.000	0.000	0.000
53	A	53	PRO	0	-0.090	-0.053	21.143	0.027	0.027	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.003	-0.012	17.645	0.031	0.031	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.022	0.014	13.148	-0.032	-0.032	0.000	0.000	0.000	0.000
56	A	56	ASN	0	-0.012	-0.043	12.435	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.033	-0.019	7.898	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.821	-0.908	4.386	-5.265	-5.305	-0.001	-0.023	0.064	0.000
59	A	59	GLY	0	-0.004	0.006	7.945	0.270	0.270	0.000	0.000	0.000	0.000
60	A	60	PHE	0	-0.028	0.004	10.881	0.222	0.222	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.849	-0.942	12.872	-0.604	-0.604	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.031	-0.010	15.858	0.078	0.078	0.000	0.000	0.000	0.000
63	A	63	PRO	0	0.002	-0.002	18.507	-0.020	-0.020	0.000	0.000	0.000	0.000
64	A	64	GLN	0	0.066	0.015	21.626	0.025	0.025	0.000	0.000	0.000	0.000
65	A	65	SER	0	0.027	0.025	22.840	0.008	0.008	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.059	0.025	23.110	0.003	0.003	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.016	-0.005	22.468	0.016	0.016	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.009	-0.009	17.641	0.018	0.018	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.006	-0.001	18.964	0.012	0.012	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.872	0.914	20.640	0.034	0.034	0.000	0.000	0.000	0.000
71	A	71	TYR	0	0.010	0.006	13.237	0.044	0.044	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.016	-0.015	13.983	0.041	0.041	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.024	0.016	16.778	0.040	0.040	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.800	0.857	19.578	-0.055	-0.055	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.826	0.914	11.128	-0.135	-0.135	0.000	0.000	0.000	0.000
76	A	76	PHE	0	-0.039	-0.020	11.888	0.050	0.050	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.032	0.038	16.365	0.008	0.008	0.000	0.000	0.000	0.000
78	A	78	PHE	0	-0.014	-0.016	18.639	-0.015	-0.015	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.014	-0.020	22.202	-0.023	-0.023	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.031	0.006	23.756	-0.013	-0.013	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.784	0.881	25.360	-0.051	-0.051	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.026	-0.031	27.407	0.010	0.010	0.000	0.000	0.000	0.000
83	A	83	PRO	0	0.048	0.021	28.716	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.850	-0.911	29.797	0.063	0.063	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.842	-0.917	29.112	0.049	0.049	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.763	-0.856	24.518	0.082	0.082	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.002	0.005	28.652	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	88	TRP	0	-0.016	-0.011	31.564	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.003	0.004	26.757	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.800	-0.885	27.682	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	91	ALA	0	-0.007	0.007	30.144	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.011	-0.010	31.775	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	93	HIS	0	0.008	0.010	27.252	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.841	-0.925	30.962	-0.045	-0.045	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.044	0.036	33.117	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	96	PHE	0	-0.029	-0.024	29.715	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.760	0.868	29.640	0.052	0.052	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.858	-0.921	33.825	-0.043	-0.043	0.000	0.000	0.000	0.000
99	A	99	PHE	0	-0.021	-0.015	37.027	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.062	-0.030	32.045	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.009	0.007	36.248	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.748	-0.868	38.235	-0.048	-0.048	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.041	-0.010	36.102	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.912	0.958	33.165	0.094	0.094	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.822	0.893	39.265	0.048	0.048	0.000	0.000	0.000	0.000
106	A	106	PHE	0	0.023	0.037	42.383	0.003	0.003	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.021	-0.022	40.162	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	ALA	0	-0.016	-0.010	42.037	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.794	-0.919	43.444	-0.048	-0.048	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.844	0.921	44.462	0.062	0.062	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.877	0.937	40.052	0.083	0.083	0.000	0.000	0.000	0.000
112	A	112	SER	0	-0.031	0.002	47.236	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	113	GLY	0	0.032	0.034	48.709	0.002	0.002	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.775	0.856	51.769	0.049	0.049	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.015	-0.039	54.227	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.009	-0.002	57.291	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.857	-0.903	59.936	-0.037	-0.037	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.836	-0.872	53.948	-0.048	-0.048	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.009	-0.010	55.283	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.838	-0.912	52.976	-0.037	-0.037	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.777	0.851	52.043	0.034	0.034	0.000	0.000	0.000	0.000
122	A	122	PHE	0	0.039	0.022	53.320	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.876	0.939	45.296	0.048	0.048	0.000	0.000	0.000	0.000
124	A	124	SER	0	0.002	-0.012	49.033	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.840	-0.918	49.774	-0.032	-0.032	0.000	0.000	0.000	0.000
126	A	126	PHE	0	-0.014	0.006	47.514	0.002	0.002	0.000	0.000	0.000	0.000
127	A	127	PHE	0	-0.021	-0.024	41.801	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.003	0.000	46.061	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	PRO	0	0.015	0.022	47.543	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.030	0.032	43.872	0.002	0.002	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.731	0.823	42.682	0.037	0.037	0.000	0.000	0.000	0.000
132	A	132	ASN	0	0.037	0.007	43.309	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	THR	0	-0.021	-0.012	44.478	0.003	0.003	0.000	0.000	0.000	0.000
134	A	134	TYR	0	0.000	-0.015	35.631	0.004	0.004	0.000	0.000	0.000	0.000
135	A	135	PHE	0	0.017	-0.004	39.071	0.002	0.002	0.000	0.000	0.000	0.000
136	A	136	ASN	0	0.001	0.020	42.024	0.002	0.002	0.000	0.000	0.000	0.000
137	A	137	ILE	0	-0.009	0.005	39.444	0.003	0.003	0.000	0.000	0.000	0.000
138	A	138	LEU	0	0.009	0.004	35.440	0.003	0.003	0.000	0.000	0.000	0.000
139	A	139	ASN	0	-0.057	-0.051	39.074	0.003	0.003	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.059	0.033	41.722	0.003	0.003	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.092	-0.049	36.223	0.004	0.004	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.013	0.008	36.280	0.003	0.003	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.835	-0.915	38.746	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.876	0.947	39.953	-0.010	-0.010	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.037	-0.014	35.369	0.006	0.006	0.000	0.000	0.000	0.000
146	A	146	ASN	0	-0.022	-0.018	35.852	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	SER	0	0.026	-0.008	32.406	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	GLY	0	-0.015	0.002	34.567	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	149	PHE	0	0.004	0.001	29.568	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.000	0.000	31.609	0.003	0.003	0.000	0.000	0.000	0.000
151	A	151	ILE	0	-0.021	-0.021	30.983	0.001	0.001	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.067	0.044	31.129	0.001	0.001	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.003	-0.005	30.214	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.819	-0.889	26.061	0.049	0.049	0.000	0.000	0.000	0.000
155	A	155	ILE	0	-0.054	0.014	24.668	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	THR	0	0.028	-0.006	25.373	0.009	0.009	0.000	0.000	0.000	0.000
157	A	157	PHE	0	0.032	-0.010	22.835	-0.016	-0.016	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.017	0.016	24.697	-0.016	-0.016	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.746	-0.858	28.046	-0.012	-0.012	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.004	0.003	22.650	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.051	-0.022	26.890	-0.013	-0.013	0.000	0.000	0.000	0.000
162	A	162	VAL	0	0.011	0.018	28.394	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	163	VAL	0	0.012	0.008	29.407	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.731	-0.835	28.571	-0.119	-0.119	0.000	0.000	0.000	0.000
165	A	165	ASN	0	0.013	0.003	30.707	0.002	0.002	0.000	0.000	0.000	0.000
166	A	166	LEU	0	0.033	0.012	33.300	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.031	0.004	31.402	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	THR	0	-0.039	-0.023	33.684	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.011	-0.001	35.479	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.794	0.900	38.231	0.052	0.052	0.000	0.000	0.000	0.000
171	A	171	ASN	0	-0.033	-0.022	35.546	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	172	TYR	0	0.009	0.007	37.824	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	GLY	0	-0.013	0.004	41.655	0.003	0.003	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.036	-0.020	41.481	0.003	0.003	0.000	0.000	0.000	0.000
175	A	175	PHE	0	0.003	-0.001	39.142	0.003	0.003	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.769	-0.882	42.678	-0.042	-0.042	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-0.775	-0.876	39.004	-0.045	-0.045	0.000	0.000	0.000	0.000
178	A	178	SER	0	-0.028	-0.029	42.587	0.003	0.003	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.843	-0.885	45.884	-0.031	-0.031	0.000	0.000	0.000	0.000
180	A	180	PHE	0	-0.014	-0.014	42.743	0.002	0.002	0.000	0.000	0.000	0.000
181	A	181	THR	0	0.049	0.022	42.342	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.823	0.915	41.791	0.009	0.009	0.000	0.000	0.000	0.000
183	A	183	LEU	0	0.029	0.007	38.302	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	ALA	0	-0.007	0.003	37.501	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.001	0.009	37.487	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	186	LEU	0	0.002	0.012	32.568	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	ARG	1	0.888	0.915	33.307	0.056	0.056	0.000	0.000	0.000	0.000
188	A	188	GLU	-1	-0.870	-0.917	32.752	-0.045	-0.045	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.851	0.931	31.971	-0.010	-0.010	0.000	0.000	0.000	0.000
190	A	190	VAL	0	0.008	0.007	27.325	0.004	0.004	0.000	0.000	0.000	0.000
191	A	191	ASN	0	-0.082	-0.058	27.953	-0.013	-0.013	0.000	0.000	0.000	0.000
192	A	192	SER	0	-0.067	-0.064	28.937	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	193	TYR	0	-0.004	-0.011	23.731	0.006	0.006	0.000	0.000	0.000	0.000
194	A	194	PRO	0	0.008	0.003	23.487	-0.013	-0.013	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.041	0.026	20.816	0.006	0.006	0.000	0.000	0.000	0.000
196	A	196	ILE	0	-0.035	-0.026	21.508	-0.028	-0.028	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.922	0.988	23.683	0.034	0.034	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.852	-0.945	22.643	-0.071	-0.071	0.000	0.000	0.000	0.000
199	A	199	TYR	0	-0.073	-0.059	21.010	-0.024	-0.024	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.017	-0.023	22.962	-0.012	-0.012	0.000	0.000	0.000	0.000
201	A	201	ALA	0	-0.044	-0.015	26.548	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.904	0.950	20.721	0.208	0.208	0.000	0.000	0.000	0.000
203	A	203	ARG	1	0.796	0.911	24.927	0.114	0.114	0.000	0.000	0.000	0.000
204	A	204	PRO	0	0.005	0.008	26.103	0.013	0.013	0.000	0.000	0.000	0.000
205	A	205	VAL	0	-0.038	-0.023	29.050	0.012	0.012	0.000	0.000	0.000	0.000

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