FMO DATABASE

FMODB ID: YY2Y2

Calculation Name: 1G62-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1G62

Chain ID: A

ChEMBL ID:

UniProt ID: Q12522

Base Structure: X-ray

Registration Date: 2023-06-21

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	224
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2669081.373093
FMO2-HF: Nuclear repulsion	2583955.511066
FMO2-HF: Total energy	-85125.862027
FMO2-MP2: Total energy	-85373.728372

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.
-26.536	-12.36	7.1	-8.583	-12.695	-0.082

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 : -0.004 / q_NPA : 0.022

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	THR	0	0.025	0.010	2.677	-4.640	-0.821	0.659	-2.041	-2.437	-0.004
4	A	4	ARG	1	0.796	0.925	5.317	1.784	1.842	-0.001	-0.002	-0.054	0.000
5	A	5	THR	0	-0.045	-0.021	8.555	-0.042	-0.042	0.000	0.000	0.000	0.000
6	A	6	GLN	0	-0.018	-0.035	11.995	0.076	0.076	0.000	0.000	0.000	0.000
7	A	7	PHE	0	0.010	0.031	15.625	-0.002	-0.002	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.967	-0.991	18.432	-0.332	-0.332	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.018	-0.013	19.462	-0.032	-0.032	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.002	0.009	19.614	0.006	0.006	0.000	0.000	0.000	0.000
11	A	11	ASN	0	0.021	0.001	15.328	-0.139	-0.139	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.931	-0.959	15.266	-0.476	-0.476	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.024	0.013	12.396	0.068	0.068	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.040	0.033	15.490	0.007	0.007	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.029	-0.023	16.394	0.072	0.072	0.000	0.000	0.000	0.000
16	A	16	PHE	0	-0.050	-0.034	18.401	0.059	0.059	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.014	-0.020	14.427	-0.056	-0.056	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.902	0.963	15.551	0.445	0.445	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.022	0.025	7.846	0.039	0.039	0.000	0.000	0.000	0.000
20	A	20	THR	0	0.036	0.034	12.601	0.073	0.073	0.000	0.000	0.000	0.000
21	A	21	ASN	0	0.023	0.009	10.270	-0.241	-0.241	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.071	-0.036	12.025	0.021	0.021	0.000	0.000	0.000	0.000
23	A	23	TYR	0	0.008	0.000	14.055	0.011	0.011	0.000	0.000	0.000	0.000
24	A	24	CYS	0	0.009	0.029	12.218	-0.052	-0.052	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.027	0.004	14.269	0.064	0.064	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.063	0.018	14.938	-0.057	-0.057	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.039	0.019	17.741	0.074	0.074	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.013	0.006	20.618	-0.028	-0.028	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.034	-0.018	23.223	0.007	0.007	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.003	0.007	19.836	0.008	0.008	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.011	-0.009	18.825	0.013	0.013	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.821	-0.922	16.969	-0.686	-0.686	0.000	0.000	0.000	0.000
33	A	33	ASN	0	-0.039	-0.020	13.750	-0.094	-0.094	0.000	0.000	0.000	0.000
34	A	34	PHE	0	0.013	-0.002	13.391	-0.132	-0.132	0.000	0.000	0.000	0.000
35	A	35	TYR	0	0.006	-0.038	13.365	-0.100	-0.100	0.000	0.000	0.000	0.000
36	A	36	SER	0	0.038	0.015	12.511	-0.089	-0.089	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.036	0.008	9.204	-0.160	-0.160	0.000	0.000	0.000	0.000
38	A	38	PHE	0	-0.031	-0.012	8.032	-0.510	-0.510	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.877	-0.970	8.873	-0.875	-0.875	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.074	-0.041	8.700	0.130	0.130	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.909	-0.967	2.586	-13.505	-10.392	0.927	-1.987	-2.054	-0.024
42	A	42	LEU	0	-0.061	-0.019	6.074	0.165	0.165	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.026	0.017	8.541	0.313	0.313	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.986	-0.997	11.281	-0.362	-0.362	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.074	-0.023	10.560	0.101	0.101	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.053	-0.023	10.747	0.093	0.093	0.000	0.000	0.000	0.000
47	A	47	PRO	0	0.002	-0.002	13.743	-0.071	-0.071	0.000	0.000	0.000	0.000
48	A	48	ILE	0	0.055	0.036	12.106	-0.037	-0.037	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.013	-0.007	15.831	0.048	0.048	0.000	0.000	0.000	0.000
50	A	50	HIS	1	0.875	0.946	17.858	0.514	0.514	0.000	0.000	0.000	0.000
51	A	51	THR	0	0.028	-0.010	20.885	0.053	0.053	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.044	-0.030	23.500	-0.028	-0.028	0.000	0.000	0.000	0.000
53	A	53	ILE	0	0.020	0.017	24.166	0.007	0.007	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.006	-0.001	27.095	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	GLY	0	-0.040	-0.015	30.031	0.009	0.009	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.084	-0.036	27.516	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.988	0.976	24.067	0.357	0.357	0.000	0.000	0.000	0.000
58	A	58	ILE	0	-0.004	0.023	22.877	-0.039	-0.039	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.006	-0.017	18.524	0.019	0.019	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.000	0.030	18.996	0.010	0.010	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.844	0.916	18.732	0.401	0.401	0.000	0.000	0.000	0.000
62	A	62	MET	0	-0.032	-0.011	22.585	0.036	0.036	0.000	0.000	0.000	0.000
63	A	63	THR	0	0.003	0.008	21.066	0.017	0.017	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.015	0.001	20.535	-0.025	-0.025	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.015	0.015	19.630	0.017	0.017	0.000	0.000	0.000	0.000
66	A	66	ASN	0	0.014	0.017	16.849	-0.038	-0.038	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.930	0.959	15.268	0.033	0.033	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.825	0.893	17.466	0.043	0.043	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.042	0.024	21.009	0.011	0.011	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.045	-0.020	20.129	-0.023	-0.023	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.007	0.002	22.702	0.021	0.021	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.006	-0.015	24.667	-0.025	-0.025	0.000	0.000	0.000	0.000
73	A	73	PRO	0	0.065	0.040	27.005	0.020	0.020	0.000	0.000	0.000	0.000
74	A	74	THR	0	0.036	0.008	29.987	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	75	GLN	0	-0.031	-0.023	32.758	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.025	-0.008	28.532	-0.013	-0.013	0.000	0.000	0.000	0.000
77	A	77	THR	0	0.010	-0.011	31.073	0.014	0.014	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.826	-0.930	31.789	-0.138	-0.138	0.000	0.000	0.000	0.000
79	A	79	GLN	0	0.003	-0.004	32.661	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.726	-0.843	27.878	-0.234	-0.234	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.022	0.014	27.649	-0.013	-0.013	0.000	0.000	0.000	0.000
82	A	82	GLN	0	-0.057	-0.021	28.535	0.003	0.003	0.000	0.000	0.000	0.000
83	A	83	HIS	0	-0.007	-0.006	24.082	0.018	0.018	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.005	0.009	22.610	-0.015	-0.015	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.851	0.916	24.427	0.152	0.152	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.061	-0.030	26.193	0.006	0.006	0.000	0.000	0.000	0.000
87	A	87	SER	0	0.005	0.008	21.896	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.042	-0.016	19.735	-0.019	-0.019	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.040	0.017	18.859	0.026	0.026	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.874	-0.953	22.018	-0.120	-0.120	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.106	-0.052	21.289	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.013	0.033	20.887	0.009	0.009	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.876	0.947	23.019	0.076	0.076	0.000	0.000	0.000	0.000
94	A	94	ILE	0	0.016	0.009	24.498	-0.014	-0.014	0.000	0.000	0.000	0.000
95	A	95	GLN	0	-0.021	-0.004	26.569	0.016	0.016	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.823	0.910	28.361	0.130	0.130	0.000	0.000	0.000	0.000
97	A	97	VAL	0	0.021	-0.002	28.613	0.012	0.012	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.859	-0.908	31.378	-0.127	-0.127	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.790	-0.910	30.194	-0.142	-0.142	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.787	0.863	32.882	0.110	0.110	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.008	0.025	31.791	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	SER	0	-0.041	-0.035	29.182	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.013	0.026	26.240	0.002	0.002	0.000	0.000	0.000	0.000
104	A	104	LEU	0	0.089	0.035	25.221	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	105	GLY	0	-0.027	-0.003	22.169	0.005	0.005	0.000	0.000	0.000	0.000
106	A	106	ASN	0	-0.030	-0.035	22.013	-0.039	-0.039	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.046	-0.005	24.547	0.014	0.014	0.000	0.000	0.000	0.000
108	A	108	ILE	0	0.031	0.009	22.360	0.018	0.018	0.000	0.000	0.000	0.000
109	A	109	CYS	0	-0.032	0.009	19.010	-0.026	-0.026	0.000	0.000	0.000	0.000
110	A	110	CYS	0	-0.038	-0.005	18.406	0.028	0.028	0.000	0.000	0.000	0.000
111	A	111	ASN	0	0.130	0.091	15.592	-0.063	-0.063	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.829	-0.939	15.322	-0.129	-0.129	0.000	0.000	0.000	0.000
113	A	113	TYR	0	-0.032	-0.014	16.804	0.027	0.027	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.015	0.008	20.289	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.011	-0.009	20.820	-0.024	-0.024	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.003	0.003	22.753	0.015	0.015	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.016	-0.017	24.644	-0.024	-0.024	0.000	0.000	0.000	0.000
118	A	118	HIS	0	0.045	0.009	27.359	0.014	0.014	0.000	0.000	0.000	0.000
119	A	119	PRO	0	-0.010	-0.024	29.644	0.005	0.005	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.921	-0.960	32.466	-0.066	-0.066	0.000	0.000	0.000	0.000
121	A	121	ILE	0	-0.090	-0.028	30.247	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.833	-0.874	33.907	-0.069	-0.069	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.942	0.952	34.995	0.033	0.033	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.863	-0.929	35.457	-0.046	-0.046	0.000	0.000	0.000	0.000
125	A	125	THR	0	-0.036	-0.074	31.417	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.921	-0.970	30.687	-0.054	-0.054	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.929	-0.972	30.789	-0.036	-0.036	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.020	0.001	30.938	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.022	-0.012	25.939	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	130	SER	0	-0.028	-0.009	26.824	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.870	-0.934	27.597	-0.052	-0.052	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.092	-0.065	25.516	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.029	-0.009	21.872	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.008	0.011	23.207	0.006	0.006	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.080	-0.027	21.670	0.011	0.011	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.934	-0.950	24.735	0.035	0.035	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.016	-0.017	25.423	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	138	PHE	0	0.026	0.012	26.258	0.009	0.009	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.907	0.980	27.802	0.030	0.030	0.000	0.000	0.000	0.000
140	A	140	GLN	0	0.038	0.005	27.110	0.005	0.005	0.000	0.000	0.000	0.000
141	A	141	THR	0	-0.026	-0.006	28.379	-0.012	-0.012	0.000	0.000	0.000	0.000
142	A	142	ILE	0	0.025	0.030	22.862	0.011	0.011	0.000	0.000	0.000	0.000
143	A	143	SER	0	-0.003	-0.020	25.907	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	144	GLY	0	-0.014	0.002	27.816	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	145	ASN	0	-0.065	-0.020	26.937	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	146	ILE	0	0.095	0.029	28.506	0.003	0.003	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.051	-0.014	26.190	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.091	0.021	23.762	-0.019	-0.019	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.008	0.017	21.036	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.049	-0.042	20.268	-0.048	-0.048	0.000	0.000	0.000	0.000
151	A	151	TYR	0	-0.099	-0.050	21.298	-0.026	-0.026	0.000	0.000	0.000	0.000
152	A	152	CYS	0	0.002	-0.021	18.838	0.037	0.037	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.006	0.020	12.972	-0.030	-0.030	0.000	0.000	0.000	0.000
154	A	154	LEU	0	0.007	-0.015	14.477	0.067	0.067	0.000	0.000	0.000	0.000
155	A	155	SER	0	0.076	0.052	10.018	-0.046	-0.046	0.000	0.000	0.000	0.000
156	A	156	ASN	0	-0.058	-0.059	12.108	0.010	0.010	0.000	0.000	0.000	0.000
157	A	157	GLN	0	-0.053	-0.022	9.349	0.208	0.208	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.076	0.031	12.204	0.091	0.091	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.005	-0.013	13.704	-0.099	-0.099	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.042	-0.003	12.611	0.044	0.044	0.000	0.000	0.000	0.000
161	A	161	VAL	0	0.028	0.009	15.924	-0.051	-0.051	0.000	0.000	0.000	0.000
162	A	162	HIS	0	0.073	0.036	19.281	0.007	0.007	0.000	0.000	0.000	0.000
163	A	163	PRO	0	0.004	0.003	19.753	0.027	0.027	0.000	0.000	0.000	0.000
164	A	164	GLN	0	-0.052	-0.041	21.179	0.004	0.004	0.000	0.000	0.000	0.000
165	A	165	THR	0	-0.007	0.001	23.109	0.005	0.005	0.000	0.000	0.000	0.000
166	A	166	SER	0	0.016	0.028	24.692	0.016	0.016	0.000	0.000	0.000	0.000
167	A	167	VAL	0	0.062	0.003	24.596	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	GLN	0	0.034	0.020	26.185	0.007	0.007	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.821	-0.914	26.868	0.003	0.003	0.000	0.000	0.000	0.000
170	A	170	GLN	0	-0.076	-0.046	21.321	0.019	0.019	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.954	-0.972	23.216	0.127	0.127	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.939	-0.976	25.341	0.048	0.048	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.022	-0.023	22.980	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	174	SER	0	-0.002	0.003	21.032	0.011	0.011	0.000	0.000	0.000	0.000
175	A	175	SER	0	-0.062	-0.034	22.043	0.016	0.016	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.061	-0.019	24.660	0.002	0.002	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.012	-0.023	19.663	-0.011	-0.011	0.000	0.000	0.000	0.000
178	A	178	GLN	0	-0.053	-0.018	19.927	0.022	0.022	0.000	0.000	0.000	0.000
179	A	179	VAL	0	-0.030	0.002	15.804	0.040	0.040	0.000	0.000	0.000	0.000
180	A	180	PRO	0	-0.040	-0.021	15.520	-0.034	-0.034	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.015	0.021	16.171	-0.015	-0.015	0.000	0.000	0.000	0.000
182	A	182	VAL	0	0.007	0.004	15.367	0.022	0.022	0.000	0.000	0.000	0.000
183	A	183	ALA	0	-0.034	0.001	17.448	-0.043	-0.043	0.000	0.000	0.000	0.000
184	A	184	GLY	0	-0.006	-0.019	15.787	0.031	0.031	0.000	0.000	0.000	0.000
185	A	185	THR	0	-0.092	-0.083	15.467	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.030	0.016	11.993	-0.020	-0.020	0.000	0.000	0.000	0.000
187	A	187	ASN	0	-0.070	-0.036	13.102	-0.024	-0.024	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.820	0.891	14.347	0.484	0.484	0.000	0.000	0.000	0.000
189	A	189	GLY	0	0.006	0.003	16.162	0.031	0.031	0.000	0.000	0.000	0.000
190	A	190	SER	0	-0.024	0.007	17.823	0.047	0.047	0.000	0.000	0.000	0.000
191	A	191	SER	0	0.039	0.001	18.175	-0.010	-0.010	0.000	0.000	0.000	0.000
192	A	192	VAL	0	0.006	0.015	20.252	0.024	0.024	0.000	0.000	0.000	0.000
193	A	193	VAL	0	0.029	-0.009	15.923	-0.057	-0.057	0.000	0.000	0.000	0.000
194	A	194	GLY	0	-0.022	0.017	16.116	-0.057	-0.057	0.000	0.000	0.000	0.000
195	A	195	ALA	0	-0.007	-0.012	17.190	-0.047	-0.047	0.000	0.000	0.000	0.000
196	A	196	GLY	0	-0.035	-0.025	16.257	-0.048	-0.048	0.000	0.000	0.000	0.000
197	A	197	MET	0	-0.046	-0.015	10.170	-0.055	-0.055	0.000	0.000	0.000	0.000
198	A	198	VAL	0	-0.004	0.018	10.120	0.169	0.169	0.000	0.000	0.000	0.000
199	A	199	VAL	0	-0.034	-0.033	7.235	-0.287	-0.287	0.000	0.000	0.000	0.000
200	A	200	ASN	0	-0.005	-0.006	6.811	-0.015	-0.015	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.845	-0.960	7.264	0.016	0.016	0.000	0.000	0.000	0.000
202	A	202	TYR	0	-0.064	-0.027	4.589	0.415	0.595	-0.001	-0.029	-0.150	0.000
203	A	203	LEU	0	0.034	0.032	2.455	-4.868	-2.598	1.087	-1.453	-1.905	-0.015
204	A	204	ALA	0	-0.001	0.005	3.704	1.968	2.301	0.001	-0.087	-0.247	0.000
205	A	205	VAL	0	0.016	0.027	5.976	-0.693	-0.693	0.000	0.000	0.000	0.000
206	A	206	THR	0	0.009	-0.019	7.933	0.558	0.558	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.094	0.029	10.432	-0.113	-0.113	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.033	-0.036	11.180	-0.052	-0.052	0.000	0.000	0.000	0.000
209	A	209	ASP	-1	-0.812	-0.902	12.222	-0.499	-0.499	0.000	0.000	0.000	0.000
210	A	210	THR	0	-0.045	0.008	9.501	0.101	0.101	0.000	0.000	0.000	0.000
211	A	211	THR	0	-0.016	-0.016	10.513	-0.061	-0.061	0.000	0.000	0.000	0.000
212	A	212	ALA	0	0.036	0.007	8.709	-0.098	-0.098	0.000	0.000	0.000	0.000
213	A	213	PRO	0	0.019	-0.007	8.728	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.690	-0.793	10.545	-0.354	-0.354	0.000	0.000	0.000	0.000
215	A	215	LEU	0	0.033	0.014	4.071	0.039	0.170	-0.001	-0.010	-0.121	0.000
216	A	216	SER	0	-0.014	-0.004	6.010	0.105	0.105	0.000	0.000	0.000	0.000
217	A	217	VAL	0	-0.002	-0.004	7.521	0.330	0.330	0.000	0.000	0.000	0.000
218	A	218	ILE	0	0.022	0.016	7.019	0.117	0.117	0.000	0.000	0.000	0.000
219	A	219	GLU	-1	-0.881	-0.946	2.332	-5.124	-3.117	2.172	-1.770	-2.409	-0.028
220	A	220	SER	0	-0.067	-0.017	6.058	0.694	0.694	0.000	0.000	0.000	0.000
221	A	221	ILE	0	-0.039	-0.022	9.107	0.074	0.074	0.000	0.000	0.000	0.000
222	A	222	PHE	0	-0.046	-0.026	7.504	-0.117	-0.117	0.000	0.000	0.000	0.000
223	A	223	ARG	1	0.852	0.934	7.888	-1.150	-1.150	0.000	0.000	0.000	0.000
224	A	224	LEU	0	0.011	0.011	2.423	-0.009	2.256	2.257	-1.204	-3.318	-0.011

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