FMO DATABASE

FMODB ID: YY652

Calculation Name: 3GA2-A-Xray320

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GA2

Chain ID: A

ChEMBL ID:

UniProt ID: P96724

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	238
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3109561.615733
FMO2-HF: Nuclear repulsion	3015116.637971
FMO2-HF: Total energy	-94444.977761
FMO2-MP2: Total energy	-94720.691974

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.
-273.786	-260.504	37.913	-24.043	-27.155	-0.253

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 : 1 / q_Mulliken : 0.750 / q_NPA : 0.884

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	VAL	0	0.040	0.021	2.536	-4.367	-1.113	1.478	-1.917	-2.815	-0.014
4	A	4	PHE	0	-0.018	-0.018	4.564	3.850	4.016	0.000	-0.027	-0.140	0.000
5	A	5	ASP	-1	-0.944	-0.965	7.422	-22.761	-22.761	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.059	-0.020	9.445	2.403	2.403	0.000	0.000	0.000	0.000
7	A	7	HIS	1	0.803	0.890	11.984	19.983	19.983	0.000	0.000	0.000	0.000
8	A	8	LYS	1	1.022	1.029	13.920	13.355	13.355	0.000	0.000	0.000	0.000
9	A	9	PHE	0	0.022	-0.012	11.850	0.659	0.659	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.836	-0.916	17.613	-14.657	-14.657	0.000	0.000	0.000	0.000
11	A	11	MET	0	-0.145	-0.061	19.370	0.503	0.503	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.906	0.955	22.542	11.319	11.319	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.954	0.977	26.061	10.263	10.263	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.853	-0.954	26.099	-10.204	-10.204	0.000	0.000	0.000	0.000
15	A	15	GLN	0	0.036	0.022	25.915	-0.168	-0.168	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.846	-0.916	23.690	-11.471	-11.471	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.028	0.002	20.285	-0.488	-0.488	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.026	0.004	21.381	-0.482	-0.482	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.015	0.026	23.227	0.058	0.058	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.029	-0.016	17.071	-0.265	-0.265	0.000	0.000	0.000	0.000
21	A	21	GLN	0	0.015	-0.007	18.583	-0.750	-0.750	0.000	0.000	0.000	0.000
22	A	22	PHE	0	0.050	0.006	19.636	-0.132	-0.132	0.000	0.000	0.000	0.000
23	A	23	ASN	0	-0.009	0.004	19.491	0.527	0.527	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.034	-0.026	13.977	-0.098	-0.098	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.914	0.961	16.850	11.280	11.280	0.000	0.000	0.000	0.000
26	A	26	ASN	0	-0.058	-0.017	18.930	0.409	0.409	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.883	0.942	12.851	17.112	17.112	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.023	0.005	15.279	-0.834	-0.834	0.000	0.000	0.000	0.000
29	A	29	ASN	0	0.034	0.020	14.805	1.284	1.284	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.037	-0.024	14.947	-0.733	-0.733	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.008	-0.017	17.143	0.271	0.271	0.000	0.000	0.000	0.000
32	A	32	PRO	0	-0.061	-0.020	13.840	0.232	0.232	0.000	0.000	0.000	0.000
33	A	33	THR	0	0.036	0.028	16.279	0.089	0.089	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.058	-0.035	12.862	-0.294	-0.294	0.000	0.000	0.000	0.000
35	A	35	HIS	0	0.071	0.026	16.045	-0.220	-0.220	0.000	0.000	0.000	0.000
36	A	36	PRO	0	-0.002	-0.027	16.735	-0.673	-0.673	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.893	-0.946	17.047	-13.223	-13.223	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.081	-0.019	16.185	-0.139	-0.139	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.060	-0.027	11.908	-0.802	-0.802	0.000	0.000	0.000	0.000
40	A	40	ASN	0	0.064	0.028	11.613	1.444	1.444	0.000	0.000	0.000	0.000
41	A	41	THR	0	0.000	0.005	8.900	-0.993	-0.993	0.000	0.000	0.000	0.000
42	A	42	THR	0	-0.043	-0.015	9.746	0.446	0.446	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.021	0.003	7.237	-0.357	-0.357	0.000	0.000	0.000	0.000
44	A	44	GLY	0	-0.024	0.000	9.343	1.557	1.557	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.046	-0.028	7.955	-1.747	-1.747	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.764	-0.891	11.038	-15.313	-15.313	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.089	-0.069	13.508	-1.684	-1.684	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.016	0.040	15.854	1.134	1.134	0.000	0.000	0.000	0.000
49	A	49	TYR	0	-0.022	-0.059	17.193	-0.518	-0.518	0.000	0.000	0.000	0.000
50	A	50	TRP	0	-0.063	-0.033	20.016	0.237	0.237	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.951	-0.964	25.288	-10.351	-10.351	0.000	0.000	0.000	0.000
52	A	52	GLN	0	-0.009	-0.031	25.734	-0.124	-0.124	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.924	-0.960	28.012	-10.471	-10.471	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.049	0.057	30.475	0.193	0.193	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.953	-0.989	26.127	-11.184	-11.184	0.000	0.000	0.000	0.000
56	A	56	PRO	0	-0.067	-0.024	24.058	-0.160	-0.160	0.000	0.000	0.000	0.000
57	A	57	TYR	0	0.053	0.019	20.825	-0.853	-0.853	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.010	-0.004	18.476	0.425	0.425	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.020	-0.014	15.336	-0.678	-0.678	0.000	0.000	0.000	0.000
60	A	60	CYS	0	-0.045	0.000	10.785	-0.263	-0.263	0.000	0.000	0.000	0.000
61	A	61	CYS	0	-0.031	0.009	11.937	-1.400	-1.400	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.014	0.002	6.023	0.343	0.343	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.042	-0.009	9.898	-0.649	-0.649	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.027	0.012	7.160	0.528	0.528	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.022	-0.015	10.415	1.170	1.170	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.825	-0.911	12.301	-18.804	-18.804	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.036	-0.029	13.928	0.835	0.835	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.880	-0.935	15.411	-14.056	-14.056	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.052	-0.050	18.645	0.510	0.510	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.826	0.916	17.312	14.834	14.834	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.945	-0.960	17.916	-14.888	-14.888	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.047	-0.032	13.903	-1.115	-1.115	0.000	0.000	0.000	0.000
73	A	73	ILE	0	0.008	0.006	9.927	0.395	0.395	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.730	-0.841	6.102	-49.138	-49.138	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.857	0.936	10.303	20.474	20.474	0.000	0.000	0.000	0.000
76	A	76	VAL	0	0.009	0.028	6.157	0.101	0.101	0.000	0.000	0.000	0.000
77	A	77	HIS	0	0.032	-0.002	9.404	1.475	1.475	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.026	0.003	9.872	-1.054	-1.054	0.000	0.000	0.000	0.000
79	A	79	MET	0	-0.003	-0.003	11.687	1.572	1.572	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.043	0.018	15.407	-0.314	-0.314	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.937	0.982	17.654	13.532	13.532	0.000	0.000	0.000	0.000
82	A	82	ILE	0	-0.038	-0.007	17.250	-0.504	-0.504	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.042	-0.029	19.965	0.565	0.565	0.000	0.000	0.000	0.000
84	A	84	VAL	0	0.044	0.010	21.917	-0.035	-0.035	0.000	0.000	0.000	0.000
85	A	85	PRO	0	-0.056	-0.029	24.073	-0.097	-0.097	0.000	0.000	0.000	0.000
86	A	86	TYR	0	0.035	0.025	25.132	0.434	0.434	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.002	0.012	24.329	0.392	0.392	0.000	0.000	0.000	0.000
88	A	88	SER	0	0.002	-0.022	26.112	-0.218	-0.218	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.013	0.010	24.520	0.121	0.121	0.000	0.000	0.000	0.000
90	A	90	PHE	0	-0.012	-0.016	20.382	-0.254	-0.254	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.014	-0.002	18.095	-0.170	-0.170	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.086	0.044	14.662	-0.508	-0.508	0.000	0.000	0.000	0.000
93	A	93	PHE	0	-0.023	-0.017	14.545	-1.112	-1.112	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.922	0.978	15.939	13.001	13.001	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.804	-0.892	13.931	-17.086	-17.086	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.006	-0.013	10.246	-1.383	-1.383	0.000	0.000	0.000	0.000
97	A	97	PRO	0	-0.011	0.016	10.150	-2.463	-2.463	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.047	0.023	11.162	-2.049	-2.049	0.000	0.000	0.000	0.000
99	A	99	ILE	0	0.030	0.008	6.839	-2.271	-2.271	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.061	-0.033	6.161	-4.473	-4.473	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.914	-0.975	6.100	-40.315	-40.315	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.013	0.016	6.403	-4.408	-4.408	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.066	0.022	2.815	-6.750	-5.590	0.138	-0.456	-0.842	-0.001
104	A	104	LYS	1	0.868	0.941	1.820	-4.628	-5.464	12.586	-6.665	-5.085	-0.080
105	A	105	LYS	1	0.853	0.917	2.477	20.522	22.707	1.136	-1.634	-1.687	-0.027
106	A	106	LEU	0	-0.087	-0.014	2.208	-0.217	1.905	2.346	-1.450	-3.018	-0.010
107	A	107	GLU	-1	-0.901	-0.953	1.732	-81.713	-83.266	15.521	-8.928	-5.041	-0.100
108	A	108	THR	0	-0.068	-0.046	4.437	3.886	4.068	0.000	-0.036	-0.146	0.000
109	A	109	GLU	-1	-0.877	-0.936	2.850	-53.542	-50.559	0.620	-1.344	-2.258	-0.012
110	A	110	PRO	0	-0.034	-0.015	3.256	4.464	4.880	0.642	-0.132	-0.926	0.000
111	A	111	ASP	-1	-0.810	-0.897	5.095	-25.080	-24.948	0.000	-0.015	-0.117	0.000
112	A	112	VAL	0	-0.036	-0.020	7.454	1.027	1.027	0.000	0.000	0.000	0.000
113	A	113	PHE	0	-0.010	0.000	2.995	-2.263	-1.270	0.984	-0.445	-1.533	0.000
114	A	114	LEU	0	-0.007	-0.013	7.777	1.595	1.595	0.000	0.000	0.000	0.000
115	A	115	PHE	0	0.000	-0.027	7.290	-0.961	-0.961	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.835	-0.893	12.582	-13.865	-13.865	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.002	-0.015	16.004	0.133	0.133	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.044	-0.032	16.324	0.037	0.037	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.011	0.004	15.228	-0.874	-0.874	0.000	0.000	0.000	0.000
120	A	120	TYR	0	0.033	0.014	15.887	0.310	0.310	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.026	0.016	18.315	0.654	0.654	0.000	0.000	0.000	0.000
122	A	122	HIS	0	0.045	0.011	19.920	-0.040	-0.040	0.000	0.000	0.000	0.000
123	A	123	TYR	0	0.005	0.007	21.845	0.065	0.065	0.000	0.000	0.000	0.000
124	A	124	ASN	0	-0.031	-0.014	22.027	0.646	0.646	0.000	0.000	0.000	0.000
125	A	125	HIS	1	0.843	0.939	19.554	11.193	11.193	0.000	0.000	0.000	0.000
126	A	126	MET	0	-0.014	-0.006	14.951	-0.440	-0.440	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.013	0.024	17.032	-0.162	-0.162	0.000	0.000	0.000	0.000
128	A	128	VAL	0	0.035	-0.003	11.941	-0.590	-0.590	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.053	0.045	11.243	-1.219	-1.219	0.000	0.000	0.000	0.000
130	A	130	THR	0	0.005	-0.015	10.543	-0.962	-0.962	0.000	0.000	0.000	0.000
131	A	131	HIS	0	-0.051	-0.029	11.387	-1.039	-1.039	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.047	0.010	7.665	-0.725	-0.725	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.030	0.024	6.896	-2.527	-2.527	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.030	-0.017	6.889	-1.373	-1.373	0.000	0.000	0.000	0.000
135	A	135	PHE	0	-0.002	-0.013	6.461	0.002	0.002	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.004	-0.001	2.318	-4.307	-3.909	1.651	-0.338	-1.711	0.000
137	A	137	GLY	0	-0.013	0.006	2.898	-4.733	-3.836	0.640	-0.488	-1.050	-0.008
138	A	138	LYS	1	0.833	0.900	2.878	31.485	32.263	0.171	-0.166	-0.783	-0.001
139	A	139	PRO	0	0.029	0.020	5.277	1.061	1.066	0.000	-0.002	-0.003	0.000
140	A	140	THR	0	-0.027	-0.017	6.885	-0.924	-0.924	0.000	0.000	0.000	0.000
141	A	141	ILE	0	0.002	0.000	9.294	1.462	1.462	0.000	0.000	0.000	0.000
142	A	142	GLY	0	-0.016	-0.009	12.692	-0.791	-0.791	0.000	0.000	0.000	0.000
143	A	143	ILE	0	-0.017	-0.003	15.145	0.962	0.962	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.048	0.034	17.547	-0.195	-0.195	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.888	0.945	20.268	14.527	14.527	0.000	0.000	0.000	0.000
146	A	146	THR	0	-0.082	-0.061	23.249	0.523	0.523	0.000	0.000	0.000	0.000
147	A	147	TYR	0	0.026	-0.003	24.240	-0.373	-0.373	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.021	0.003	23.046	0.179	0.179	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.965	0.991	26.175	8.301	8.301	0.000	0.000	0.000	0.000
150	A	150	ILE	0	0.000	0.005	24.505	0.045	0.045	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.964	0.971	29.121	9.009	9.009	0.000	0.000	0.000	0.000
152	A	152	GLY	0	-0.011	0.003	32.182	0.227	0.227	0.000	0.000	0.000	0.000
153	A	153	CYS	0	-0.021	0.002	31.050	0.245	0.245	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.907	-0.950	31.572	-8.706	-8.706	0.000	0.000	0.000	0.000
155	A	155	PHE	0	-0.038	-0.008	29.456	-0.044	-0.044	0.000	0.000	0.000	0.000
156	A	156	VAL	0	0.076	0.042	31.504	0.196	0.196	0.000	0.000	0.000	0.000
157	A	157	THR	0	-0.018	-0.010	31.916	-0.347	-0.347	0.000	0.000	0.000	0.000
158	A	158	PRO	0	-0.001	0.021	29.354	0.182	0.182	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.789	-0.889	32.128	-7.667	-7.667	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.026	0.010	32.750	-0.333	-0.333	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.920	-0.976	32.422	-8.519	-8.519	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.027	-0.021	27.729	-0.192	-0.192	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.042	0.020	26.553	0.070	0.070	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.017	0.043	27.632	-0.038	-0.038	0.000	0.000	0.000	0.000
165	A	165	TYR	0	-0.006	-0.035	26.527	-0.349	-0.349	0.000	0.000	0.000	0.000
166	A	166	THR	0	-0.033	-0.024	28.200	0.196	0.196	0.000	0.000	0.000	0.000
167	A	167	ASP	-1	-0.815	-0.906	26.848	-10.178	-10.178	0.000	0.000	0.000	0.000
168	A	168	ILE	0	-0.052	-0.029	24.872	0.293	0.293	0.000	0.000	0.000	0.000
169	A	169	ILE	0	-0.019	-0.017	26.991	-0.261	-0.261	0.000	0.000	0.000	0.000
170	A	170	ILE	0	-0.019	-0.030	27.151	0.218	0.218	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.911	-0.955	29.569	-8.859	-8.859	0.000	0.000	0.000	0.000
172	A	172	GLY	0	-0.016	-0.005	31.719	0.019	0.019	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.917	-0.959	25.973	-10.165	-10.165	0.000	0.000	0.000	0.000
174	A	174	VAL	0	0.015	0.001	23.928	0.036	0.036	0.000	0.000	0.000	0.000
175	A	175	TYR	0	-0.041	-0.026	23.091	-0.442	-0.442	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.021	-0.007	21.529	-0.646	-0.646	0.000	0.000	0.000	0.000
177	A	177	ARG	1	0.877	0.947	22.646	11.106	11.106	0.000	0.000	0.000	0.000
178	A	178	ALA	0	-0.013	0.019	23.929	-0.376	-0.376	0.000	0.000	0.000	0.000
179	A	179	LEU	0	0.006	-0.015	22.178	0.209	0.209	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.800	0.889	25.772	8.763	8.763	0.000	0.000	0.000	0.000
181	A	181	THR	0	-0.009	-0.013	22.477	0.195	0.195	0.000	0.000	0.000	0.000
182	A	182	ARG	1	0.981	0.996	25.765	10.006	10.006	0.000	0.000	0.000	0.000
183	A	183	ARG	1	1.009	0.996	28.502	8.439	8.439	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.941	-0.989	32.009	-8.048	-8.048	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.046	-0.007	28.912	0.006	0.006	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.890	0.948	28.072	10.084	10.084	0.000	0.000	0.000	0.000
187	A	187	PRO	0	0.019	0.013	27.389	-0.282	-0.282	0.000	0.000	0.000	0.000
188	A	188	ILE	0	-0.026	-0.016	20.599	-0.071	-0.071	0.000	0.000	0.000	0.000
189	A	189	PHE	0	-0.034	-0.027	22.511	0.386	0.386	0.000	0.000	0.000	0.000
190	A	190	LEU	0	0.018	0.038	17.671	-0.525	-0.525	0.000	0.000	0.000	0.000
191	A	191	SER	0	-0.007	0.001	17.674	0.474	0.474	0.000	0.000	0.000	0.000
192	A	192	CYS	0	-0.004	0.028	15.496	-0.404	-0.404	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.040	0.031	12.045	0.253	0.253	0.000	0.000	0.000	0.000
194	A	194	ASN	0	0.021	0.003	10.695	1.683	1.683	0.000	0.000	0.000	0.000
195	A	195	TYR	0	-0.028	-0.021	8.390	-1.089	-1.089	0.000	0.000	0.000	0.000
196	A	196	ILE	0	0.029	0.019	12.192	-0.326	-0.326	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.709	-0.797	14.260	-12.651	-12.651	0.000	0.000	0.000	0.000
198	A	198	LEU	0	0.012	-0.034	17.507	-0.364	-0.364	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.908	-0.951	19.808	-11.189	-11.189	0.000	0.000	0.000	0.000
200	A	200	SER	0	0.057	0.004	16.478	-0.023	-0.023	0.000	0.000	0.000	0.000
201	A	201	SER	0	-0.036	-0.025	15.802	-0.662	-0.662	0.000	0.000	0.000	0.000
202	A	202	TYR	0	-0.085	-0.065	16.787	-0.251	-0.251	0.000	0.000	0.000	0.000
203	A	203	GLN	0	0.027	0.008	19.624	0.345	0.345	0.000	0.000	0.000	0.000
204	A	204	ILE	0	0.019	0.010	13.409	0.015	0.015	0.000	0.000	0.000	0.000
205	A	205	THR	0	-0.027	-0.028	17.167	-0.320	-0.320	0.000	0.000	0.000	0.000
206	A	206	MET	0	-0.016	-0.008	18.235	0.108	0.108	0.000	0.000	0.000	0.000
207	A	207	SER	0	-0.012	0.006	18.996	0.424	0.424	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.028	-0.005	14.667	-0.166	-0.166	0.000	0.000	0.000	0.000
209	A	209	ILE	0	-0.036	0.001	19.321	-0.067	-0.067	0.000	0.000	0.000	0.000
210	A	210	ASN	0	0.086	0.028	22.493	0.099	0.099	0.000	0.000	0.000	0.000
211	A	211	GLN	0	-0.006	-0.009	25.357	0.185	0.185	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.915	-0.937	26.005	-10.370	-10.370	0.000	0.000	0.000	0.000
213	A	213	SER	0	-0.126	-0.089	23.772	-0.062	-0.062	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.892	0.964	24.175	11.227	11.227	0.000	0.000	0.000	0.000
215	A	215	LEU	0	0.011	0.015	19.527	0.042	0.042	0.000	0.000	0.000	0.000
216	A	216	PRO	0	0.047	0.025	16.768	0.197	0.197	0.000	0.000	0.000	0.000
217	A	217	ILE	0	0.042	0.008	17.731	-0.514	-0.514	0.000	0.000	0.000	0.000
218	A	218	PRO	0	0.041	0.022	13.018	-0.030	-0.030	0.000	0.000	0.000	0.000
219	A	219	VAL	0	0.035	0.010	14.130	-0.580	-0.580	0.000	0.000	0.000	0.000
220	A	220	ARG	1	0.887	0.960	15.853	12.804	12.804	0.000	0.000	0.000	0.000
221	A	221	LEU	0	0.009	0.001	16.623	0.363	0.363	0.000	0.000	0.000	0.000
222	A	222	ALA	0	0.027	0.008	13.725	-0.092	-0.092	0.000	0.000	0.000	0.000
223	A	223	ASP	-1	-0.841	-0.929	15.630	-14.199	-14.199	0.000	0.000	0.000	0.000
224	A	224	LEU	0	-0.073	-0.028	18.488	0.482	0.482	0.000	0.000	0.000	0.000
225	A	225	GLU	-1	-0.858	-0.938	15.228	-17.976	-17.976	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.017	-0.039	15.833	0.259	0.259	0.000	0.000	0.000	0.000
227	A	227	HIS	0	-0.035	-0.017	18.208	0.530	0.530	0.000	0.000	0.000	0.000
228	A	228	VAL	0	-0.006	0.020	19.981	0.698	0.698	0.000	0.000	0.000	0.000
229	A	229	LEU	0	0.024	0.007	15.584	0.391	0.391	0.000	0.000	0.000	0.000
230	A	230	ARG	1	0.885	0.956	19.986	13.580	13.580	0.000	0.000	0.000	0.000
231	A	231	THR	0	-0.041	-0.037	21.915	0.762	0.762	0.000	0.000	0.000	0.000
232	A	232	PHE	0	-0.036	-0.018	21.697	0.589	0.589	0.000	0.000	0.000	0.000
233	A	233	TYR	0	0.028	-0.012	16.587	0.291	0.291	0.000	0.000	0.000	0.000
234	A	234	GLN	0	-0.012	-0.004	23.543	0.343	0.343	0.000	0.000	0.000	0.000
235	A	235	LYS	1	0.896	0.950	26.693	11.014	11.014	0.000	0.000	0.000	0.000
236	A	236	ASN	0	-0.022	0.009	25.140	0.859	0.859	0.000	0.000	0.000	0.000
237	A	237	HIS	0	-0.020	0.003	26.838	-0.369	-0.369	0.000	0.000	0.000	0.000
238	A	238	NME	0	-0.024	-0.003	28.036	0.184	0.184	0.000	0.000	0.000	0.000

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