FMO DATABASE

FMODB ID: 6GYZZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2413167.760002
FMO2-HF: Nuclear repulsion	2332219.804306
FMO2-HF: Total energy	-80947.955696
FMO2-MP2: Total energy	-81189.849458

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.
-1.612	-0.759	-0.009	-0.405	-0.437	0.001

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 : -0.035 / q_NPA : -0.040

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	-0.029	-0.010	3.896	-1.112	-0.200	-0.008	-0.393	-0.510	0.001
4	A	4	TYR	0	-0.010	-0.027	6.661	0.847	0.847	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.935	0.986	9.889	0.622	0.622	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.031	0.022	12.957	0.114	0.114	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.010	0.011	16.584	-0.030	-0.030	0.000	0.000	0.000	0.000
8	A	8	TYR	0	0.039	-0.001	19.339	0.049	0.049	0.000	0.000	0.000	0.000
9	A	9	PHE	0	0.009	0.042	22.723	-0.018	-0.018	0.000	0.000	0.000	0.000
10	A	10	PHE	0	0.033	0.009	25.083	-0.012	-0.012	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.004	0.013	26.529	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.948	0.972	26.725	0.116	0.116	0.000	0.000	0.000	0.000
13	A	13	GLY	0	-0.075	-0.040	26.864	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.031	-0.007	26.600	0.004	0.004	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.044	0.024	23.351	0.006	0.006	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.752	-0.828	22.537	-0.222	-0.222	0.000	0.000	0.000	0.000
17	A	17	PRO	0	-0.011	-0.004	23.358	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.019	0.004	18.209	0.005	0.005	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.770	0.874	18.955	0.233	0.233	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.023	-0.021	19.466	-0.019	-0.019	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.019	0.015	18.034	0.004	0.004	0.000	0.000	0.000	0.000
22	A	22	PHE	0	0.038	0.010	12.270	0.001	0.001	0.000	0.000	0.000	0.000
23	A	23	HIS	0	-0.067	-0.025	15.676	-0.064	-0.064	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.060	-0.016	18.214	0.002	0.002	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.038	-0.013	15.746	0.020	0.020	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.019	0.016	15.332	0.022	0.022	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.086	-0.029	10.248	-0.056	-0.056	0.000	0.000	0.000	0.000
28	A	28	GLN	0	-0.017	-0.023	8.247	-0.085	-0.085	0.000	0.000	0.000	0.000
29	A	29	PHE	0	-0.022	-0.018	9.585	-0.137	-0.137	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.913	-0.953	10.781	-1.086	-1.086	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.873	-0.941	13.171	-0.278	-0.278	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.001	-0.012	16.073	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.930	0.960	18.573	0.383	0.383	0.000	0.000	0.000	0.000
34	A	34	MET	0	0.020	0.002	21.234	0.010	0.010	0.000	0.000	0.000	0.000
35	A	35	ASN	0	0.073	0.008	24.464	0.006	0.006	0.000	0.000	0.000	0.000
36	A	36	PRO	0	-0.038	-0.015	28.031	0.007	0.007	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.899	-0.942	30.445	-0.096	-0.096	0.000	0.000	0.000	0.000
38	A	38	GLN	0	-0.066	-0.049	29.067	0.005	0.005	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.066	-0.023	27.767	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	40	TRP	0	0.028	0.024	28.063	0.015	0.015	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.020	0.014	29.000	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.813	-0.928	28.957	-0.043	-0.043	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.065	-0.033	23.824	0.002	0.002	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.874	0.930	25.060	0.057	0.057	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.881	-0.947	26.833	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.028	-0.003	23.477	0.008	0.008	0.000	0.000	0.000	0.000
47	A	47	THR	0	0.003	0.019	22.051	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	48	PRO	0	0.019	0.025	19.950	0.012	0.012	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.030	-0.017	22.907	0.012	0.012	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.868	0.934	26.056	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	51	GLN	0	-0.030	-0.034	25.665	-0.013	-0.013	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.014	0.053	22.608	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	53	PRO	0	-0.068	-0.049	21.066	0.011	0.011	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.014	-0.008	17.498	0.029	0.029	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.008	0.018	13.393	-0.047	-0.047	0.000	0.000	0.000	0.000
56	A	56	ASN	0	-0.024	-0.023	12.320	0.041	0.041	0.000	0.000	0.000	0.000
57	A	57	ILE	0	0.008	0.006	8.195	-0.140	-0.140	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.795	-0.889	5.177	-1.171	-1.230	-0.001	-0.012	0.073	0.000
59	A	59	GLY	0	-0.038	-0.007	8.605	0.300	0.300	0.000	0.000	0.000	0.000
60	A	60	PHE	0	0.009	0.026	11.511	0.126	0.126	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.901	-0.990	13.087	-0.143	-0.143	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.045	0.009	16.191	0.048	0.048	0.000	0.000	0.000	0.000
63	A	63	PRO	0	0.043	0.005	18.509	-0.038	-0.038	0.000	0.000	0.000	0.000
64	A	64	GLN	0	0.032	0.012	21.973	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	65	SER	0	0.031	0.031	22.656	0.003	0.003	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.051	0.025	23.172	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.006	-0.001	22.297	0.009	0.009	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.024	-0.048	17.845	0.015	0.015	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.003	0.006	18.932	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.921	0.949	20.120	-0.035	-0.035	0.000	0.000	0.000	0.000
71	A	71	TYR	0	-0.030	-0.014	13.706	0.023	0.023	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.003	-0.004	13.983	0.032	0.032	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.044	0.024	16.566	0.022	0.022	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.943	0.978	19.073	-0.115	-0.115	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.895	0.957	10.634	-0.190	-0.190	0.000	0.000	0.000	0.000
76	A	76	PHE	0	-0.078	-0.055	11.920	0.004	0.004	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.028	0.041	16.195	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	78	PHE	0	0.014	-0.005	18.158	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.005	-0.014	22.052	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.079	0.035	23.685	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.846	0.935	25.372	-0.021	-0.021	0.000	0.000	0.000	0.000
82	A	82	THR	0	0.034	0.031	26.850	0.010	0.010	0.000	0.000	0.000	0.000
83	A	83	PRO	0	0.071	0.029	28.457	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.906	-0.962	29.697	0.071	0.071	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.831	-0.929	29.721	0.024	0.024	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.912	-0.964	24.753	0.095	0.095	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.009	0.014	28.521	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	88	TRP	0	-0.012	-0.009	31.217	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.010	0.003	26.645	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.869	-0.934	27.365	0.038	0.038	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.025	0.020	29.789	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.015	-0.008	31.230	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	93	HIS	0	-0.057	-0.037	27.158	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.880	-0.948	30.989	0.010	0.010	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.005	0.022	33.268	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	96	PHE	0	0.003	-0.005	29.898	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.895	0.954	29.000	0.022	0.022	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.870	-0.926	33.930	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	99	PHE	0	-0.005	-0.013	36.830	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.068	-0.030	32.346	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	101	ALA	0	-0.031	-0.031	36.340	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.905	-0.962	38.186	-0.018	-0.018	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.045	-0.019	37.010	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.890	0.944	33.644	0.054	0.054	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.929	0.964	39.599	0.019	0.019	0.000	0.000	0.000	0.000
106	A	106	PHE	0	0.008	0.025	42.597	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.008	-0.015	40.741	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	108	ALA	0	-0.050	-0.029	42.412	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.849	-0.932	43.758	-0.028	-0.028	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.837	0.934	44.555	0.052	0.052	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.890	0.936	40.438	0.063	0.063	0.000	0.000	0.000	0.000
112	A	112	SER	0	-0.036	-0.017	47.601	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	113	GLY	0	0.026	0.058	49.127	0.002	0.002	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.841	0.879	51.112	0.034	0.034	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.043	-0.053	54.459	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.025	-0.008	57.149	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.858	-0.909	59.702	-0.028	-0.028	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.822	-0.863	53.610	-0.031	-0.031	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.029	-0.017	55.283	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.778	-0.895	53.197	-0.024	-0.024	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.805	0.876	52.318	0.029	0.029	0.000	0.000	0.000	0.000
122	A	122	PHE	0	0.055	0.040	53.282	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.992	1.012	45.534	0.026	0.026	0.000	0.000	0.000	0.000
124	A	124	SER	0	-0.005	-0.039	49.346	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.927	-0.948	50.434	-0.026	-0.026	0.000	0.000	0.000	0.000
126	A	126	PHE	0	-0.019	-0.024	47.622	0.002	0.002	0.000	0.000	0.000	0.000
127	A	127	PHE	0	0.024	-0.006	42.180	0.001	0.001	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.045	0.035	46.008	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	PRO	0	0.000	0.024	47.405	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.050	0.039	43.993	0.002	0.002	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.863	0.944	42.519	0.035	0.035	0.000	0.000	0.000	0.000
132	A	132	ASN	0	-0.015	-0.033	43.359	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	133	THR	0	0.013	0.022	43.880	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	TYR	0	0.049	0.015	35.686	0.002	0.002	0.000	0.000	0.000	0.000
135	A	135	PHE	0	0.019	-0.013	39.016	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	136	ASN	0	0.025	0.028	42.039	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	137	ILE	0	-0.048	0.002	38.474	0.001	0.001	0.000	0.000	0.000	0.000
138	A	138	LEU	0	0.018	-0.010	35.812	0.001	0.001	0.000	0.000	0.000	0.000
139	A	139	ASN	0	-0.052	-0.035	39.186	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.033	0.018	41.870	0.001	0.001	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.073	-0.036	36.078	0.003	0.003	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.029	-0.004	36.492	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.994	-0.970	39.099	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.848	0.934	40.272	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.003	-0.001	35.601	0.003	0.003	0.000	0.000	0.000	0.000
146	A	146	ASN	0	-0.012	-0.014	36.030	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.004	-0.040	31.997	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	148	GLY	0	-0.061	-0.030	34.400	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	149	PHE	0	-0.015	-0.005	29.430	-0.009	-0.009	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.016	-0.001	31.903	0.006	0.006	0.000	0.000	0.000	0.000
151	A	151	ILE	0	-0.052	-0.032	29.974	0.005	0.005	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.094	0.054	30.535	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.038	-0.035	29.762	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.903	-0.903	26.105	-0.036	-0.036	0.000	0.000	0.000	0.000
155	A	155	ILE	0	-0.021	0.007	24.596	0.001	0.001	0.000	0.000	0.000	0.000
156	A	156	THR	0	0.013	-0.004	25.312	0.013	0.013	0.000	0.000	0.000	0.000
157	A	157	PHE	0	-0.033	-0.038	22.803	-0.014	-0.014	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.030	0.015	24.674	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.734	-0.881	28.311	-0.039	-0.039	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.034	-0.003	22.482	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.016	-0.018	26.791	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.011	0.007	28.602	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	163	VAL	0	0.037	0.002	29.674	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.832	-0.916	28.650	-0.124	-0.124	0.000	0.000	0.000	0.000
165	A	165	ASN	0	0.017	-0.013	30.725	0.004	0.004	0.000	0.000	0.000	0.000
166	A	166	LEU	0	0.045	0.039	33.526	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.059	-0.013	31.602	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	THR	0	-0.061	-0.036	33.102	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.021	-0.010	35.688	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.947	0.990	38.147	0.074	0.074	0.000	0.000	0.000	0.000
171	A	171	ASN	0	0.011	0.017	35.507	0.005	0.005	0.000	0.000	0.000	0.000
172	A	172	TYR	0	-0.086	-0.033	37.621	0.002	0.002	0.000	0.000	0.000	0.000
173	A	173	GLY	0	-0.020	-0.023	41.768	0.004	0.004	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.079	-0.032	42.148	0.004	0.004	0.000	0.000	0.000	0.000
175	A	175	PHE	0	-0.039	-0.047	39.210	0.003	0.003	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.815	-0.876	42.943	-0.050	-0.050	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-0.888	-0.980	38.918	-0.065	-0.065	0.000	0.000	0.000	0.000
178	A	178	SER	0	-0.012	-0.013	42.636	0.002	0.002	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-1.018	-1.011	46.036	-0.029	-0.029	0.000	0.000	0.000	0.000
180	A	180	PHE	0	0.028	0.013	43.037	0.003	0.003	0.000	0.000	0.000	0.000
181	A	181	THR	0	0.049	0.009	42.779	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.952	0.982	41.517	0.019	0.019	0.000	0.000	0.000	0.000
183	A	183	LEU	0	0.040	0.006	38.020	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	184	ALA	0	0.001	0.020	37.569	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	185	ALA	0	0.007	0.001	37.600	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.025	-0.002	32.670	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	187	ARG	1	0.930	0.938	33.358	0.078	0.078	0.000	0.000	0.000	0.000
188	A	188	GLU	-1	-0.904	-0.951	32.873	-0.094	-0.094	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.962	0.998	31.909	0.038	0.038	0.000	0.000	0.000	0.000
190	A	190	VAL	0	0.004	0.015	27.406	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	191	ASN	0	-0.035	-0.027	27.810	-0.017	-0.017	0.000	0.000	0.000	0.000
192	A	192	SER	0	-0.114	-0.065	28.412	-0.014	-0.014	0.000	0.000	0.000	0.000
193	A	193	TYR	0	-0.003	0.003	23.744	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	194	PRO	0	0.015	0.014	23.920	-0.017	-0.017	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.060	0.032	21.302	0.002	0.002	0.000	0.000	0.000	0.000
196	A	196	ILE	0	-0.057	-0.027	21.937	-0.026	-0.026	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.947	0.986	23.969	0.118	0.118	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.888	-0.963	22.758	-0.195	-0.195	0.000	0.000	0.000	0.000
199	A	199	TYR	0	-0.048	-0.054	21.074	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.038	-0.033	23.113	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	201	ALA	0	-0.042	-0.015	26.520	0.008	0.008	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.899	0.948	20.548	0.355	0.355	0.000	0.000	0.000	0.000
203	A	203	ARG	1	0.881	0.968	25.085	0.153	0.153	0.000	0.000	0.000	0.000
204	A	204	PRO	0	-0.032	-0.021	26.060	0.013	0.013	0.000	0.000	0.000	0.000
205	A	205	VAL	0	0.011	0.010	29.169	0.011	0.011	0.000	0.000	0.000	0.000

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