FMO DATABASE

FMODB ID: N15VQ

Calculation Name: 3GA2-A-Xray372

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: 2023-06-20

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	237
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3106899.307536
FMO2-HF: Nuclear repulsion	3012471.874754
FMO2-HF: Total energy	-94427.432782
FMO2-MP2: Total energy	-94702.903729

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.
-37.655	-37.308	45.326	-20.48	-25.192	-0.116

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 : -0.012 / q_NPA : -0.004

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	0.024	0.016	2.745	-5.139	-1.486	1.176	-2.172	-2.657	0.002
4	A	4	PHE	0	-0.032	-0.025	4.310	0.443	0.631	0.000	-0.024	-0.163	0.000
5	A	5	ASP	-1	-0.941	-0.964	7.321	-0.136	-0.136	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.075	-0.028	9.316	0.075	0.075	0.000	0.000	0.000	0.000
7	A	7	HIS	1	0.788	0.868	11.853	0.124	0.124	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.963	0.986	13.800	0.044	0.044	0.000	0.000	0.000	0.000
9	A	9	PHE	0	0.033	0.006	12.174	0.014	0.014	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.774	-0.882	17.844	-0.049	-0.049	0.000	0.000	0.000	0.000
11	A	11	MET	0	-0.113	-0.046	19.449	0.003	0.003	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.892	0.943	22.794	0.030	0.030	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.932	0.955	26.394	0.018	0.018	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.859	-0.949	26.489	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	15	GLN	0	0.003	0.006	26.267	0.002	0.002	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.842	-0.903	23.797	-0.024	-0.024	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.035	0.008	20.753	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.022	0.005	21.653	0.001	0.001	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.008	0.011	23.368	0.003	0.003	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.003	-0.004	17.220	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	21	GLN	0	0.012	-0.006	18.778	0.005	0.005	0.000	0.000	0.000	0.000
22	A	22	PHE	0	0.005	-0.008	19.799	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	ASN	0	-0.024	-0.002	19.627	0.004	0.004	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.012	-0.016	13.747	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.953	0.980	17.016	-0.012	-0.012	0.000	0.000	0.000	0.000
26	A	26	ASN	0	-0.054	-0.019	19.217	0.011	0.011	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.884	0.941	13.162	0.122	0.122	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.024	0.004	15.319	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	29	ASN	0	0.024	0.027	14.801	0.006	0.006	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.013	-0.011	15.028	0.012	0.012	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.025	-0.030	17.322	0.004	0.004	0.000	0.000	0.000	0.000
32	A	32	PRO	0	-0.052	-0.015	13.572	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	33	THR	0	0.021	0.005	16.184	0.010	0.010	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.059	-0.036	12.972	0.002	0.002	0.000	0.000	0.000	0.000
35	A	35	HIS	0	0.064	0.030	16.100	0.017	0.017	0.000	0.000	0.000	0.000
36	A	36	PRO	0	0.006	-0.011	16.866	0.024	0.024	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.906	-0.953	17.300	0.149	0.149	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.070	-0.030	16.319	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.058	-0.026	11.859	0.025	0.025	0.000	0.000	0.000	0.000
40	A	40	ASN	0	0.027	0.009	11.483	-0.105	-0.105	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.002	0.001	8.953	0.062	0.062	0.000	0.000	0.000	0.000
42	A	42	THR	0	-0.041	-0.011	9.902	0.100	0.100	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.025	0.007	7.189	-0.128	-0.128	0.000	0.000	0.000	0.000
44	A	44	GLY	0	-0.021	0.001	9.160	0.003	0.003	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.038	-0.022	8.707	-0.057	-0.057	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.794	-0.906	11.471	0.089	0.089	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.066	-0.042	13.741	-0.039	-0.039	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.020	0.032	16.162	0.006	0.006	0.000	0.000	0.000	0.000
49	A	49	TYR	0	-0.019	-0.051	18.889	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	50	TRP	0	-0.052	-0.037	19.876	0.004	0.004	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.949	-0.962	25.295	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	52	GLN	0	-0.028	-0.049	25.917	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.839	-0.913	28.026	-0.021	-0.021	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.017	0.011	30.557	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.930	-0.968	26.193	-0.024	-0.024	0.000	0.000	0.000	0.000
56	A	56	PRO	0	-0.043	-0.014	24.508	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	57	TYR	0	0.020	0.000	20.801	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.015	-0.003	18.601	0.011	0.011	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.030	-0.016	15.246	-0.016	-0.016	0.000	0.000	0.000	0.000
60	A	60	CYS	0	-0.059	-0.012	11.190	0.038	0.038	0.000	0.000	0.000	0.000
61	A	61	CYS	0	-0.033	0.001	11.568	-0.100	-0.100	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.039	0.013	5.798	0.157	0.157	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.044	-0.010	9.244	-0.210	-0.210	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.038	0.017	6.795	0.280	0.280	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.037	-0.022	9.961	-0.144	-0.144	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.819	-0.902	12.184	0.214	0.214	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.030	-0.028	13.807	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.850	-0.911	15.316	0.110	0.110	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.084	-0.083	18.542	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.754	0.865	17.110	-0.157	-0.157	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.879	-0.907	17.727	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.048	-0.035	13.569	0.021	0.021	0.000	0.000	0.000	0.000
73	A	73	ILE	0	0.009	0.005	9.796	-0.025	-0.025	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.734	-0.835	6.118	-2.540	-2.540	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.780	0.879	10.458	0.300	0.300	0.000	0.000	0.000	0.000
76	A	76	VAL	0	0.016	0.028	6.115	0.043	0.043	0.000	0.000	0.000	0.000
77	A	77	HIS	0	0.031	-0.003	9.431	0.167	0.167	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.027	0.002	9.866	-0.037	-0.037	0.000	0.000	0.000	0.000
79	A	79	MET	0	-0.006	-0.002	11.690	0.044	0.044	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.040	0.018	15.412	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.911	0.973	17.689	0.034	0.034	0.000	0.000	0.000	0.000
82	A	82	ILE	0	-0.037	-0.008	17.571	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.035	-0.022	20.468	0.001	0.001	0.000	0.000	0.000	0.000
84	A	84	VAL	0	0.034	0.002	22.418	0.004	0.004	0.000	0.000	0.000	0.000
85	A	85	PRO	0	-0.045	-0.027	24.985	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	TYR	0	0.018	0.022	26.000	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	VAL	0	0.001	0.011	24.992	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	SER	0	0.005	-0.020	26.951	0.002	0.002	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.016	0.014	25.352	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	PHE	0	-0.007	-0.016	21.094	0.003	0.003	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.025	-0.006	19.372	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.092	0.047	15.522	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	93	PHE	0	-0.012	-0.017	15.409	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.912	0.975	16.666	-0.021	-0.021	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.791	-0.886	14.857	0.069	0.069	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.003	-0.016	10.638	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	97	PRO	0	-0.012	0.012	10.923	-0.034	-0.034	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.016	0.013	11.242	-0.042	-0.042	0.000	0.000	0.000	0.000
99	A	99	ILE	0	0.027	0.006	8.128	-0.070	-0.070	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.039	-0.025	6.614	-0.052	-0.052	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.865	-0.927	6.170	-0.442	-0.442	0.000	0.000	0.000	0.000
102	A	102	ALA	0	-0.015	-0.003	6.448	-0.045	-0.045	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.054	0.014	3.168	-1.453	-0.331	0.087	-0.434	-0.775	0.001
104	A	104	LYS	1	0.839	0.915	1.802	-10.121	-15.866	15.767	-5.741	-4.281	-0.042
105	A	105	LYS	1	0.823	0.905	3.202	3.553	4.141	0.438	-0.004	-1.022	-0.001
106	A	106	LEU	0	-0.088	-0.017	2.164	-0.285	1.085	3.994	-1.636	-3.728	-0.001
107	A	107	GLU	-1	-0.910	-0.951	1.718	-10.289	-16.621	17.405	-7.173	-3.900	-0.063
108	A	108	THR	0	-0.086	-0.064	4.409	0.962	1.152	-0.001	-0.032	-0.157	0.000
109	A	109	GLU	-1	-0.863	-0.939	2.743	-5.035	-2.113	0.694	-1.249	-2.368	-0.011
110	A	110	PRO	0	-0.008	0.000	3.105	-0.651	-0.191	0.939	-0.239	-1.159	0.000
111	A	111	ASP	-1	-0.807	-0.891	5.236	1.163	1.163	0.000	0.000	0.000	0.000
112	A	112	VAL	0	-0.035	-0.016	7.767	-0.233	-0.233	0.000	0.000	0.000	0.000
113	A	113	PHE	0	0.007	0.007	2.763	-1.140	-1.659	3.407	-0.770	-2.118	0.006
114	A	114	LEU	0	-0.017	-0.012	8.699	-0.247	-0.247	0.000	0.000	0.000	0.000
115	A	115	PHE	0	0.015	-0.020	8.502	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.782	-0.871	13.511	0.087	0.087	0.000	0.000	0.000	0.000
117	A	117	GLY	0	-0.017	-0.021	16.810	-0.029	-0.029	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.029	-0.027	17.446	0.024	0.024	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.001	0.008	16.128	0.018	0.018	0.000	0.000	0.000	0.000
120	A	120	TYR	0	-0.013	-0.033	16.783	-0.025	-0.025	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.000	0.011	19.043	-0.018	-0.018	0.000	0.000	0.000	0.000
122	A	122	HIS	0	0.021	0.000	20.801	0.001	0.001	0.000	0.000	0.000	0.000
123	A	123	TYR	0	0.001	0.003	22.698	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	124	ASN	0	-0.015	-0.004	22.679	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	125	HIS	1	0.814	0.926	20.189	-0.054	-0.054	0.000	0.000	0.000	0.000
126	A	126	MET	0	-0.002	-0.003	14.982	0.004	0.004	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.002	0.019	17.880	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	128	VAL	0	0.036	-0.005	13.100	0.002	0.002	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.050	0.042	12.280	0.019	0.019	0.000	0.000	0.000	0.000
130	A	130	THR	0	0.007	-0.004	11.409	0.050	0.050	0.000	0.000	0.000	0.000
131	A	131	HIS	0	-0.036	-0.017	11.984	-0.047	-0.047	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.038	0.006	8.656	-0.073	-0.073	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.028	0.025	7.498	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.050	-0.030	7.124	-0.160	-0.160	0.000	0.000	0.000	0.000
135	A	135	PHE	0	0.004	-0.014	6.594	-0.091	-0.091	0.000	0.000	0.000	0.000
136	A	136	LEU	0	0.012	0.011	2.928	-1.957	-0.877	0.213	-0.305	-0.989	0.003
137	A	137	GLY	0	-0.028	-0.001	2.612	-2.544	-1.962	1.049	-0.540	-1.091	-0.009
138	A	138	LYS	1	0.822	0.902	2.894	-2.111	-1.336	0.159	-0.159	-0.775	-0.001
139	A	139	PRO	0	0.020	0.015	5.310	0.063	0.076	-0.001	-0.002	-0.009	0.000
140	A	140	THR	0	-0.030	-0.019	7.727	0.215	0.215	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.001	-0.002	10.075	-0.124	-0.124	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.003	0.001	13.620	0.041	0.041	0.000	0.000	0.000	0.000
143	A	143	ILE	0	-0.025	-0.009	16.169	-0.031	-0.031	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.034	0.024	18.657	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.831	0.902	20.341	-0.104	-0.104	0.000	0.000	0.000	0.000
146	A	146	THR	0	-0.030	-0.034	24.149	-0.011	-0.011	0.000	0.000	0.000	0.000
147	A	147	TYR	0	-0.017	-0.024	25.371	0.007	0.007	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.035	-0.005	23.934	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.869	0.929	27.216	-0.030	-0.030	0.000	0.000	0.000	0.000
150	A	150	ILE	0	0.013	0.004	25.353	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.841	0.894	29.998	-0.026	-0.026	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.005	0.013	32.988	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	CYS	0	-0.018	0.007	31.941	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.791	-0.882	32.494	0.037	0.037	0.000	0.000	0.000	0.000
155	A	155	PHE	0	-0.036	-0.014	30.416	0.001	0.001	0.000	0.000	0.000	0.000
156	A	156	VAL	0	0.049	0.026	32.435	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	157	THR	0	-0.021	0.000	32.844	0.005	0.005	0.000	0.000	0.000	0.000
158	A	158	PRO	0	-0.006	0.017	30.164	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.776	-0.875	33.054	0.037	0.037	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.047	-0.036	33.696	0.005	0.005	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.935	-0.978	33.478	0.049	0.049	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.025	-0.019	28.461	0.003	0.003	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.045	0.019	27.379	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.007	0.030	28.452	0.002	0.002	0.000	0.000	0.000	0.000
165	A	165	TYR	0	-0.011	-0.034	27.374	0.005	0.005	0.000	0.000	0.000	0.000
166	A	166	THR	0	-0.028	-0.030	29.055	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	167	ASP	-1	-0.807	-0.894	26.958	0.077	0.077	0.000	0.000	0.000	0.000
168	A	168	ILE	0	-0.047	-0.023	25.709	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	169	ILE	0	-0.019	-0.018	27.726	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	ILE	0	-0.014	-0.020	28.093	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.828	-0.896	30.170	0.028	0.028	0.000	0.000	0.000	0.000
172	A	172	GLY	0	-0.001	0.003	32.214	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.841	-0.903	24.858	0.043	0.043	0.000	0.000	0.000	0.000
174	A	174	VAL	0	0.018	0.003	24.874	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	TYR	0	-0.012	-0.009	23.755	0.004	0.004	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.037	0.002	22.272	0.012	0.012	0.000	0.000	0.000	0.000
177	A	177	ARG	1	0.856	0.927	23.467	-0.098	-0.098	0.000	0.000	0.000	0.000
178	A	178	ALA	0	-0.031	0.004	24.857	0.007	0.007	0.000	0.000	0.000	0.000
179	A	179	LEU	0	0.014	-0.011	22.866	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.822	0.915	26.721	-0.051	-0.051	0.000	0.000	0.000	0.000
181	A	181	THR	0	0.012	-0.008	23.147	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	182	ARG	1	0.968	0.989	26.502	-0.051	-0.051	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.908	0.943	29.053	-0.042	-0.042	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.812	-0.900	32.641	0.034	0.034	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.095	-0.035	29.650	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.916	0.960	29.270	-0.049	-0.049	0.000	0.000	0.000	0.000
187	A	187	PRO	0	0.036	0.023	28.304	0.004	0.004	0.000	0.000	0.000	0.000
188	A	188	ILE	0	-0.029	-0.014	21.564	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	189	PHE	0	-0.040	-0.033	23.601	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	190	LEU	0	0.025	0.042	18.610	0.011	0.011	0.000	0.000	0.000	0.000
191	A	191	SER	0	0.009	0.001	18.929	-0.019	-0.019	0.000	0.000	0.000	0.000
192	A	192	CYS	0	0.024	0.059	16.156	0.021	0.021	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.040	0.028	12.810	-0.018	-0.018	0.000	0.000	0.000	0.000
194	A	194	ASN	0	0.015	-0.009	11.063	-0.056	-0.056	0.000	0.000	0.000	0.000
195	A	195	TYR	0	-0.010	-0.012	8.231	0.048	0.048	0.000	0.000	0.000	0.000
196	A	196	ILE	0	0.018	0.014	12.284	0.024	0.024	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.732	-0.804	14.507	0.114	0.114	0.000	0.000	0.000	0.000
198	A	198	LEU	0	0.012	-0.024	17.947	0.023	0.023	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.886	-0.941	20.321	0.107	0.107	0.000	0.000	0.000	0.000
200	A	200	SER	0	0.045	-0.003	16.755	0.004	0.004	0.000	0.000	0.000	0.000
201	A	201	SER	0	-0.048	-0.040	16.439	0.031	0.031	0.000	0.000	0.000	0.000
202	A	202	TYR	0	-0.062	-0.039	17.416	0.014	0.014	0.000	0.000	0.000	0.000
203	A	203	GLN	0	0.032	0.013	20.223	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	204	ILE	0	0.020	0.022	13.917	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	205	THR	0	-0.030	-0.037	17.789	0.009	0.009	0.000	0.000	0.000	0.000
206	A	206	MET	0	-0.010	-0.006	19.066	-0.011	-0.011	0.000	0.000	0.000	0.000
207	A	207	SER	0	-0.025	-0.010	19.402	-0.018	-0.018	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.030	-0.004	15.172	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	209	ILE	0	-0.048	-0.006	19.590	-0.009	-0.009	0.000	0.000	0.000	0.000
210	A	210	ASN	0	0.036	0.009	22.823	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	211	GLN	0	0.022	-0.002	25.458	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.901	-0.936	25.967	0.036	0.036	0.000	0.000	0.000	0.000
213	A	213	SER	0	-0.116	-0.082	24.010	-0.007	-0.007	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.847	0.945	24.680	-0.071	-0.071	0.000	0.000	0.000	0.000
215	A	215	LEU	0	0.005	0.019	19.944	0.004	0.004	0.000	0.000	0.000	0.000
216	A	216	PRO	0	0.043	0.026	17.128	-0.014	-0.014	0.000	0.000	0.000	0.000
217	A	217	ILE	0	0.046	0.008	17.385	0.006	0.006	0.000	0.000	0.000	0.000
218	A	218	PRO	0	0.068	0.033	12.878	-0.031	-0.031	0.000	0.000	0.000	0.000
219	A	219	VAL	0	0.017	0.002	14.605	-0.017	-0.017	0.000	0.000	0.000	0.000
220	A	220	ARG	1	0.896	0.959	16.014	-0.095	-0.095	0.000	0.000	0.000	0.000
221	A	221	LEU	0	0.016	0.004	15.958	-0.026	-0.026	0.000	0.000	0.000	0.000
222	A	222	ALA	0	0.041	0.018	13.306	-0.037	-0.037	0.000	0.000	0.000	0.000
223	A	223	ASP	-1	-0.837	-0.905	15.061	0.026	0.026	0.000	0.000	0.000	0.000
224	A	224	LEU	0	-0.026	-0.022	18.261	-0.021	-0.021	0.000	0.000	0.000	0.000
225	A	225	GLU	-1	-0.805	-0.881	14.732	-0.129	-0.129	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.024	-0.033	15.356	-0.020	-0.020	0.000	0.000	0.000	0.000
227	A	227	HIS	0	-0.009	-0.004	17.706	-0.020	-0.020	0.000	0.000	0.000	0.000
228	A	228	VAL	0	-0.006	0.013	19.854	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	229	LEU	0	0.037	0.013	15.597	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	230	ARG	1	0.843	0.935	19.938	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	THR	0	-0.038	-0.038	21.882	0.003	0.003	0.000	0.000	0.000	0.000
232	A	232	PHE	0	-0.031	-0.014	21.794	0.002	0.002	0.000	0.000	0.000	0.000
233	A	233	TYR	0	0.040	-0.001	16.614	0.002	0.002	0.000	0.000	0.000	0.000
234	A	234	GLN	0	-0.020	-0.005	23.523	0.004	0.004	0.000	0.000	0.000	0.000
235	A	235	LYS	1	0.893	0.940	26.674	0.022	0.022	0.000	0.000	0.000	0.000
236	A	236	ASN	0	-0.056	0.003	25.242	0.005	0.005	0.000	0.000	0.000	0.000
237	A	237	HIS	1	0.932	0.987	26.830	0.023	0.023	0.000	0.000	0.000	0.000

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