FMO DATABASE

FMODB ID: R9R68

Calculation Name: 2D3W-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2D3W

Chain ID: A

ChEMBL ID:

UniProt ID: P77499

Base Structure: X-ray

Registration Date: 2023-09-20

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	244
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3062562.575321
FMO2-HF: Nuclear repulsion	2967705.594572
FMO2-HF: Total energy	-94856.980748
FMO2-MP2: Total energy	-95134.732647

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.
-23.646	-7.928	15.518	-9.553	-21.684	-0.045

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 : -0.050 / q_NPA : -0.017

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	-0.048	-0.028	3.820	-1.085	0.924	-0.021	-0.943	-1.045	-0.002
4	A	4	ILE	0	-0.017	-0.001	5.937	0.117	0.117	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.822	0.899	8.329	-0.725	-0.725	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.914	-0.970	12.144	0.169	0.169	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.002	0.004	13.090	0.000	0.000	0.000	0.000	0.000	0.000
8	A	8	HIS	0	-0.065	-0.040	16.089	-0.019	-0.019	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.009	0.007	16.927	0.005	0.005	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.009	0.003	20.238	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.042	0.022	22.301	0.004	0.004	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.916	-0.947	24.835	0.065	0.065	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.887	-0.942	27.366	0.068	0.068	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.798	0.891	27.774	-0.069	-0.069	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.022	0.008	25.051	0.004	0.004	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.004	0.017	21.711	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.036	-0.007	16.353	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.819	0.894	20.397	-0.081	-0.081	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.036	0.025	18.259	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.060	-0.021	12.990	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.050	0.021	12.305	0.019	0.019	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.075	-0.041	8.524	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.771	-0.846	5.468	0.181	0.181	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.061	-0.035	3.549	-0.185	0.527	0.082	-0.183	-0.611	0.000
25	A	25	HIS	0	-0.015	-0.024	2.563	-8.158	-4.076	1.784	-2.865	-3.002	-0.029
26	A	26	PRO	0	0.005	-0.007	2.245	-1.265	0.658	2.956	-1.395	-3.484	0.004
27	A	27	GLY	0	0.018	0.028	3.056	1.582	0.838	0.073	1.032	-0.361	-0.001
28	A	28	GLU	-1	-0.797	-0.838	5.363	-0.208	-0.208	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.008	-0.017	6.495	0.211	0.211	0.000	0.000	0.000	0.000
30	A	30	HIS	1	0.768	0.851	7.106	-0.018	-0.018	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.027	0.024	10.982	0.064	0.064	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.016	-0.007	11.912	-0.025	-0.025	0.000	0.000	0.000	0.000
33	A	33	MET	0	0.006	-0.014	15.682	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.094	0.040	19.471	0.003	0.003	0.000	0.000	0.000	0.000
35	A	35	PRO	0	0.014	0.017	22.334	0.003	0.003	0.000	0.000	0.000	0.000
36	A	36	ASN	0	0.039	0.006	24.242	0.007	0.007	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.004	0.019	25.284	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.052	-0.036	22.891	0.005	0.005	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.062	0.008	19.984	0.004	0.004	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.801	0.916	17.369	-0.068	-0.068	0.000	0.000	0.000	0.000
41	A	41	SER	0	0.036	0.016	16.762	0.019	0.019	0.000	0.000	0.000	0.000
42	A	42	THR	0	0.095	0.046	17.877	0.008	0.008	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.061	-0.010	12.416	0.007	0.007	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.049	-0.048	13.067	0.040	0.040	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.035	0.015	13.623	0.043	0.043	0.000	0.000	0.000	0.000
46	A	46	THR	0	0.001	-0.010	14.180	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.025	-0.010	8.400	0.010	0.010	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.022	-0.020	11.184	0.015	0.015	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.053	0.026	12.748	-0.022	-0.022	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.806	0.880	15.234	-0.207	-0.207	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.914	-0.952	18.019	0.122	0.122	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.797	-0.895	16.269	0.186	0.186	0.000	0.000	0.000	0.000
53	A	53	TYR	0	-0.123	-0.072	19.197	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.895	-0.946	21.298	0.102	0.102	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.001	-0.006	16.440	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.038	-0.007	19.703	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.009	-0.006	20.215	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.045	0.026	16.402	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	59	THR	0	-0.070	-0.028	11.875	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.037	-0.001	8.393	-0.019	-0.019	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.800	-0.890	7.295	0.875	0.875	0.000	0.000	0.000	0.000
62	A	62	PHE	0	0.008	-0.016	2.158	-2.435	-2.181	4.343	-1.226	-3.370	-0.006
63	A	63	LYS	1	0.756	0.859	2.702	-0.519	1.329	0.534	-0.699	-1.683	0.002
64	A	64	GLY	0	-0.012	0.000	3.685	-0.169	-0.004	0.012	0.003	-0.181	0.000
65	A	65	LYS	1	0.799	0.892	6.605	-0.399	-0.399	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.840	-0.923	8.618	0.255	0.255	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.018	-0.026	7.324	-0.030	-0.030	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.003	-0.007	10.241	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.030	0.001	13.604	-0.017	-0.017	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.058	-0.016	10.722	-0.015	-0.015	0.000	0.000	0.000	0.000
71	A	71	SER	0	0.022	0.005	14.583	0.013	0.013	0.000	0.000	0.000	0.000
72	A	72	PRO	0	0.021	-0.009	14.672	0.015	0.015	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.880	-0.929	14.340	0.143	0.143	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.844	-0.917	14.050	0.121	0.121	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.764	0.887	10.256	-0.247	-0.247	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.002	-0.004	9.760	0.088	0.088	0.000	0.000	0.000	0.000
77	A	77	GLY	0	-0.038	-0.010	11.293	-0.026	-0.026	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.846	-0.914	7.457	0.044	0.044	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.028	0.011	6.703	-0.109	-0.109	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.038	-0.008	5.733	0.331	0.331	0.000	0.000	0.000	0.000
81	A	81	PHE	0	0.037	0.017	8.019	-0.290	-0.290	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.026	0.014	10.352	0.080	0.080	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.013	0.031	13.150	-0.041	-0.041	0.000	0.000	0.000	0.000
84	A	84	PHE	0	-0.026	-0.012	16.307	0.013	0.013	0.000	0.000	0.000	0.000
85	A	85	GLN	0	-0.007	-0.001	19.363	-0.018	-0.018	0.000	0.000	0.000	0.000
86	A	86	TYR	0	0.029	0.012	21.536	0.003	0.003	0.000	0.000	0.000	0.000
87	A	87	PRO	0	-0.017	-0.003	24.902	0.002	0.002	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.002	-0.014	27.687	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.941	-0.972	30.993	0.011	0.011	0.000	0.000	0.000	0.000
90	A	90	ILE	0	0.020	0.036	29.978	0.001	0.001	0.000	0.000	0.000	0.000
91	A	91	PRO	0	0.011	-0.019	33.237	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	92	GLY	0	-0.020	-0.012	34.121	0.001	0.001	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.043	-0.014	28.249	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	94	SER	0	0.036	0.028	29.549	0.002	0.002	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.041	0.003	25.310	0.005	0.005	0.000	0.000	0.000	0.000
96	A	96	GLN	0	0.030	0.014	24.507	0.002	0.002	0.000	0.000	0.000	0.000
97	A	97	PHE	0	-0.005	-0.007	24.573	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	98	PHE	0	0.021	-0.014	21.405	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	99	LEU	0	0.044	0.020	17.898	0.004	0.004	0.000	0.000	0.000	0.000
100	A	100	GLN	0	0.017	0.037	20.062	0.002	0.002	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.051	-0.034	21.195	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	102	ALA	0	-0.046	-0.015	18.280	0.004	0.004	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.032	0.003	15.246	0.009	0.009	0.000	0.000	0.000	0.000
104	A	104	ASN	0	0.033	0.008	16.872	-0.018	-0.018	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.017	0.007	18.953	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	106	VAL	0	0.032	0.018	12.502	0.009	0.009	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.784	0.865	14.461	0.160	0.160	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.024	-0.031	16.073	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	109	TYR	0	-0.073	-0.005	11.844	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.819	0.905	9.440	0.152	0.152	0.000	0.000	0.000	0.000
111	A	111	GLY	0	-0.057	-0.020	14.237	-0.020	-0.020	0.000	0.000	0.000	0.000
112	A	112	GLN	0	-0.082	-0.042	11.588	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.889	-0.929	17.103	-0.112	-0.112	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.021	-0.009	19.253	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.048	0.010	19.153	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.799	-0.896	22.622	-0.046	-0.046	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.800	0.869	25.540	0.023	0.023	0.000	0.000	0.000	0.000
118	A	118	PHE	0	-0.058	-0.013	27.781	0.003	0.003	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.801	-0.896	23.343	-0.091	-0.091	0.000	0.000	0.000	0.000
120	A	120	PHE	0	-0.059	-0.038	19.635	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	121	GLN	0	-0.052	-0.033	23.080	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.842	-0.915	24.550	-0.091	-0.091	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.035	-0.008	16.918	-0.012	-0.012	0.000	0.000	0.000	0.000
124	A	124	MET	0	-0.049	-0.034	20.513	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.843	-0.893	22.022	-0.076	-0.076	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.870	-0.912	18.421	-0.211	-0.211	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.808	0.880	15.055	0.235	0.235	0.000	0.000	0.000	0.000
128	A	128	ILE	0	0.016	-0.001	19.306	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.007	0.016	22.106	0.004	0.004	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.063	-0.011	15.492	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.048	-0.041	16.012	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.872	0.933	19.941	0.130	0.130	0.000	0.000	0.000	0.000
133	A	133	MET	0	-0.043	-0.008	19.938	0.013	0.013	0.000	0.000	0.000	0.000
134	A	134	PRO	0	-0.033	-0.028	24.148	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.857	-0.940	26.486	-0.061	-0.061	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.874	-0.925	28.184	-0.033	-0.033	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.030	-0.028	22.795	0.006	0.006	0.000	0.000	0.000	0.000
138	A	138	LEU	0	0.014	-0.001	22.821	0.006	0.006	0.000	0.000	0.000	0.000
139	A	139	THR	0	-0.035	-0.009	26.866	0.004	0.004	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.795	0.922	28.583	0.031	0.031	0.000	0.000	0.000	0.000
141	A	141	SER	0	0.010	-0.003	31.155	0.004	0.004	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.033	-0.016	30.486	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	143	ASN	0	0.010	0.005	33.527	0.004	0.004	0.000	0.000	0.000	0.000
144	A	144	VAL	0	0.082	0.017	33.597	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	GLY	0	-0.031	-0.002	33.006	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	PHE	0	0.005	-0.005	30.527	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.007	-0.002	29.158	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.010	0.014	27.104	0.002	0.002	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.045	0.008	24.710	0.003	0.003	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.776	-0.862	24.235	-0.026	-0.026	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.819	0.904	20.650	-0.061	-0.061	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.881	0.935	19.556	-0.052	-0.052	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.873	0.937	19.437	0.023	0.023	0.000	0.000	0.000	0.000
154	A	154	ASN	0	0.000	-0.010	20.350	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.782	-0.879	17.149	0.056	0.056	0.000	0.000	0.000	0.000
156	A	156	ILE	0	-0.045	-0.025	14.919	0.002	0.002	0.000	0.000	0.000	0.000
157	A	157	LEU	0	0.031	0.006	15.605	-0.020	-0.020	0.000	0.000	0.000	0.000
158	A	158	GLN	0	-0.009	-0.008	16.336	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	MET	0	-0.026	0.004	10.802	-0.010	-0.010	0.000	0.000	0.000	0.000
160	A	160	ALA	0	-0.012	-0.017	11.966	-0.047	-0.047	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.034	-0.027	13.603	-0.039	-0.039	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.003	-0.001	12.949	-0.011	-0.011	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.855	-0.893	10.383	-0.255	-0.255	0.000	0.000	0.000	0.000
164	A	164	PRO	0	0.015	0.027	7.705	-0.019	-0.019	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.863	-0.931	2.465	-2.173	-1.534	0.370	-0.176	-0.833	0.000
166	A	166	LEU	0	0.026	-0.001	2.877	-4.229	-2.331	2.983	-1.528	-3.353	-0.001
167	A	167	CYS	0	-0.037	-0.002	4.526	-0.833	-0.801	0.018	0.022	-0.072	0.000
168	A	168	ILE	0	0.000	-0.001	8.007	0.028	0.028	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.022	-0.011	10.335	-0.101	-0.101	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.759	-0.852	13.633	0.152	0.152	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.788	-0.900	16.612	0.056	0.056	0.000	0.000	0.000	0.000
172	A	172	SER	0	-0.149	-0.099	19.193	-0.020	-0.020	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.804	-0.899	21.275	0.066	0.066	0.000	0.000	0.000	0.000
174	A	174	SER	0	-0.018	-0.028	24.146	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	175	GLY	0	-0.037	-0.020	27.319	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.010	0.004	22.861	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.798	-0.905	27.091	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	178	ILE	0	-0.021	-0.035	26.138	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.915	-0.954	25.923	-0.024	-0.024	0.000	0.000	0.000	0.000
180	A	180	ALA	0	0.018	0.000	23.620	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.047	-0.027	21.572	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.856	0.914	20.779	0.066	0.066	0.000	0.000	0.000	0.000
183	A	183	VAL	0	-0.001	0.001	20.124	-0.012	-0.012	0.000	0.000	0.000	0.000
184	A	184	VAL	0	0.032	0.028	15.938	-0.014	-0.014	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.034	-0.019	16.053	-0.012	-0.012	0.000	0.000	0.000	0.000
186	A	186	ASP	-1	-0.831	-0.902	16.572	-0.109	-0.109	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.016	0.007	16.043	-0.027	-0.027	0.000	0.000	0.000	0.000
188	A	188	VAL	0	0.011	-0.003	10.923	-0.034	-0.034	0.000	0.000	0.000	0.000
189	A	189	ASN	0	-0.048	-0.034	12.119	-0.082	-0.082	0.000	0.000	0.000	0.000
190	A	190	SER	0	-0.045	-0.026	13.887	-0.041	-0.041	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.009	0.012	10.609	-0.031	-0.031	0.000	0.000	0.000	0.000
192	A	192	ARG	1	0.801	0.914	9.241	0.191	0.191	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.846	-0.907	7.407	-1.189	-1.189	0.000	0.000	0.000	0.000
194	A	194	GLY	0	0.004	-0.015	8.162	-0.054	-0.054	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.879	0.926	5.450	1.061	1.061	0.000	0.000	0.000	0.000
196	A	196	ARG	1	0.831	0.925	2.528	-1.473	-0.573	0.435	-0.471	-0.863	-0.003
197	A	197	SER	0	-0.048	-0.038	2.444	-2.678	-0.838	1.948	-1.143	-2.646	-0.009
198	A	198	PHE	0	-0.003	-0.010	3.847	0.438	0.598	0.001	0.019	-0.180	0.000
199	A	199	ILE	0	0.009	0.006	6.789	-0.031	-0.031	0.000	0.000	0.000	0.000
200	A	200	ILE	0	0.014	0.006	9.451	-0.041	-0.041	0.000	0.000	0.000	0.000
201	A	201	VAL	0	0.019	0.011	13.076	-0.031	-0.031	0.000	0.000	0.000	0.000
202	A	202	THR	0	-0.006	-0.005	15.834	-0.019	-0.019	0.000	0.000	0.000	0.000
203	A	203	HIS	0	0.044	0.014	18.914	-0.009	-0.009	0.000	0.000	0.000	0.000
204	A	204	TYR	0	-0.055	-0.018	21.634	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	205	GLN	0	-0.104	-0.088	22.594	-0.009	-0.009	0.000	0.000	0.000	0.000
206	A	206	ARG	1	1.031	1.022	22.871	0.002	0.002	0.000	0.000	0.000	0.000
207	A	207	ILE	0	0.047	0.043	16.538	-0.010	-0.010	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.036	0.005	16.870	-0.013	-0.013	0.000	0.000	0.000	0.000
209	A	209	ASP	-1	-0.943	-0.973	18.989	-0.053	-0.053	0.000	0.000	0.000	0.000
210	A	210	TYR	0	-0.069	-0.033	19.787	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	211	ILE	0	0.019	0.020	13.605	-0.010	-0.010	0.000	0.000	0.000	0.000
212	A	212	LYS	1	0.884	0.959	15.285	0.078	0.078	0.000	0.000	0.000	0.000
213	A	213	PRO	0	0.020	0.014	13.278	-0.032	-0.032	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.810	-0.879	10.456	-0.358	-0.358	0.000	0.000	0.000	0.000
215	A	215	TYR	0	-0.051	-0.037	9.517	0.054	0.054	0.000	0.000	0.000	0.000
216	A	216	VAL	0	-0.025	-0.013	13.306	0.031	0.031	0.000	0.000	0.000	0.000
217	A	217	HIS	0	0.061	0.030	11.637	-0.008	-0.008	0.000	0.000	0.000	0.000
218	A	218	VAL	0	-0.014	-0.010	15.906	0.011	0.011	0.000	0.000	0.000	0.000
219	A	219	LEU	0	-0.032	-0.007	16.287	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	TYR	0	0.004	-0.029	19.446	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	221	GLN	0	0.004	0.011	22.875	0.005	0.005	0.000	0.000	0.000	0.000
222	A	222	GLY	0	0.074	0.039	21.059	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	ARG	1	0.866	0.932	18.518	-0.082	-0.082	0.000	0.000	0.000	0.000
224	A	224	ILE	0	0.028	0.008	13.523	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	225	VAL	0	-0.045	-0.009	17.493	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	226	LYS	1	0.927	0.966	19.396	0.001	0.001	0.000	0.000	0.000	0.000
227	A	227	SER	0	0.045	0.012	15.107	0.013	0.013	0.000	0.000	0.000	0.000
228	A	228	GLY	0	-0.044	-0.010	16.972	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.740	-0.837	15.704	-0.096	-0.096	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.015	-0.004	17.289	0.023	0.023	0.000	0.000	0.000	0.000
231	A	231	THR	0	-0.074	-0.061	18.914	0.015	0.015	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.056	-0.027	19.382	0.009	0.009	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.066	0.009	21.292	0.008	0.008	0.000	0.000	0.000	0.000
234	A	234	LYS	1	0.819	0.897	23.745	0.025	0.025	0.000	0.000	0.000	0.000
235	A	235	GLN	0	0.009	0.005	22.935	0.009	0.009	0.000	0.000	0.000	0.000
236	A	236	LEU	0	0.008	-0.007	23.040	0.004	0.004	0.000	0.000	0.000	0.000
237	A	237	GLU	-1	-0.906	-0.946	26.924	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.870	-0.907	29.503	-0.024	-0.024	0.000	0.000	0.000	0.000
239	A	239	GLN	0	-0.088	-0.049	28.540	0.000	0.000	0.000	0.000	0.000	0.000
240	A	240	GLY	0	0.028	0.011	31.636	0.003	0.003	0.000	0.000	0.000	0.000
241	A	241	TYR	0	-0.008	-0.007	27.682	0.003	0.003	0.000	0.000	0.000	0.000
242	A	242	GLY	0	0.047	0.038	28.275	0.003	0.003	0.000	0.000	0.000	0.000
243	A	243	TRP	0	-0.084	-0.035	28.166	0.004	0.004	0.000	0.000	0.000	0.000
244	A	244	LEU	0	-0.065	-0.019	24.476	0.005	0.005	0.000	0.000	0.000	0.000

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