FMO DATABASE

FMODB ID: 66MMZ

Calculation Name: 2Q12-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Q12

Chain ID: A

ChEMBL ID:

UniProt ID: Q9UKG1

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	OptAll
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	247
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2508621.635125
FMO2-HF: Nuclear repulsion	2406693.143277
FMO2-HF: Total energy	-101928.491848
FMO2-MP2: Total energy	-102219.758817

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:13:LEU)

Summations of interaction energy for fragment #1(A:13:LEU)

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.
-5.694	2.556	7.097	-4.18	-11.166	-0.01

Interaction energy analysis for fragmet #1(A:13:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / 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	15	ASP	-1	-0.851	-0.906	3.580	-1.921	1.023	-0.016	-1.560	-1.368	0.006
4	A	16	SER	0	-0.009	-0.022	4.107	0.196	0.437	0.000	-0.046	-0.195	0.000
5	A	17	PRO	0	-0.021	-0.014	6.034	0.397	0.397	0.000	0.000	0.000	0.000
6	A	18	GLN	0	-0.027	-0.032	2.432	-0.423	1.196	1.504	-1.036	-2.088	-0.003
7	A	19	THR	0	-0.024	-0.023	2.495	-2.436	0.436	2.539	-1.824	-3.586	-0.009
8	A	20	ARG	1	0.965	0.963	3.152	0.667	-0.107	0.032	1.073	-0.331	0.000
9	A	21	SER	0	-0.053	-0.012	5.515	-0.063	-0.063	0.000	0.000	0.000	0.000
10	A	22	LEU	0	0.037	0.012	2.220	-1.101	-0.564	1.634	-0.336	-1.835	0.000
11	A	23	LEU	0	-0.033	-0.020	4.880	-0.342	-0.282	-0.001	-0.004	-0.054	0.000
12	A	24	GLY	0	0.004	0.016	7.074	-0.200	-0.200	0.000	0.000	0.000	0.000
13	A	25	VAL	0	0.060	0.033	8.140	-0.082	-0.082	0.000	0.000	0.000	0.000
14	A	26	PHE	0	-0.019	-0.016	6.253	-0.076	-0.076	0.000	0.000	0.000	0.000
15	A	27	GLU	-1	-0.787	-0.844	9.512	0.394	0.394	0.000	0.000	0.000	0.000
16	A	28	GLU	-1	-0.921	-0.953	12.376	0.553	0.553	0.000	0.000	0.000	0.000
17	A	29	ASP	-1	-0.771	-0.869	12.390	0.607	0.607	0.000	0.000	0.000	0.000
18	A	30	ALA	0	0.021	-0.002	13.171	-0.075	-0.075	0.000	0.000	0.000	0.000
19	A	31	THR	0	-0.051	-0.030	14.911	-0.084	-0.084	0.000	0.000	0.000	0.000
20	A	32	ALA	0	-0.025	-0.014	17.389	-0.050	-0.050	0.000	0.000	0.000	0.000
21	A	33	ILE	0	-0.033	-0.021	14.965	-0.044	-0.044	0.000	0.000	0.000	0.000
22	A	34	SER	0	0.010	0.003	18.932	-0.048	-0.048	0.000	0.000	0.000	0.000
23	A	35	ASN	0	-0.004	0.007	20.825	-0.045	-0.045	0.000	0.000	0.000	0.000
24	A	36	TYR	0	0.019	0.018	22.445	-0.021	-0.021	0.000	0.000	0.000	0.000
25	A	37	MET	0	0.004	-0.004	21.211	-0.021	-0.021	0.000	0.000	0.000	0.000
26	A	38	ASN	0	-0.023	-0.016	24.101	-0.035	-0.035	0.000	0.000	0.000	0.000
27	A	39	GLN	0	-0.007	-0.005	26.641	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	40	LEU	0	0.002	0.004	26.783	-0.015	-0.015	0.000	0.000	0.000	0.000
29	A	41	TYR	0	0.026	-0.010	27.945	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	42	GLN	0	-0.031	-0.027	29.676	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	43	ALA	0	-0.063	-0.022	31.954	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	44	MET	0	0.004	-0.004	30.204	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	45	HIS	0	-0.029	-0.035	33.748	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	46	ARG	1	0.962	0.981	35.517	-0.124	-0.124	0.000	0.000	0.000	0.000
35	A	47	ILE	0	-0.025	-0.002	35.639	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	48	TYR	0	0.009	0.006	37.183	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	49	ASP	-1	-0.843	-0.917	39.101	0.103	0.103	0.000	0.000	0.000	0.000
38	A	50	ALA	0	-0.017	-0.012	41.477	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	51	GLN	0	0.031	0.026	42.345	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	52	ASN	0	0.016	0.007	40.693	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	53	GLU	-1	-0.919	-0.957	44.807	0.066	0.066	0.000	0.000	0.000	0.000
42	A	54	LEU	0	-0.009	0.003	47.066	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	55	SER	0	-0.008	-0.009	46.638	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	56	ALA	0	-0.018	0.002	49.289	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	57	ALA	0	0.019	0.007	51.247	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	58	THR	0	-0.035	-0.020	51.728	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	59	HIS	0	-0.007	-0.002	53.528	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	60	LEU	0	-0.019	-0.006	55.263	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	61	THR	0	-0.012	-0.024	56.828	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	62	SER	0	-0.011	-0.040	58.171	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	63	LYS	1	0.814	0.885	59.407	-0.045	-0.045	0.000	0.000	0.000	0.000
52	A	64	LEU	0	0.006	-0.005	61.214	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	65	LEU	0	-0.015	0.005	61.889	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	66	LYS	1	0.827	0.924	61.021	-0.044	-0.044	0.000	0.000	0.000	0.000
55	A	67	GLU	-1	-0.888	-0.949	64.226	0.039	0.039	0.000	0.000	0.000	0.000
56	A	68	TYR	-1	-0.911	-0.946	67.553	0.034	0.034	0.000	0.000	0.000	0.000
57	A	69	GLU	-1	-0.726	-0.850	69.684	0.033	0.033	0.000	0.000	0.000	0.000
58	A	70	LYS	1	0.694	0.837	68.169	-0.036	-0.036	0.000	0.000	0.000	0.000
59	A	71	GLN	0	-0.101	-0.034	69.692	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	72	ARG	1	0.809	0.882	73.684	-0.029	-0.029	0.000	0.000	0.000	0.000
61	A	73	PHE	0	0.066	0.038	73.059	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	74	PRO	0	-0.050	-0.035	78.831	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	75	LEU	0	0.009	0.011	82.580	0.000	0.000	0.000	0.000	0.000	0.000
64	A	76	GLY	0	-0.006	-0.009	82.404	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	77	GLY	0	-0.013	-0.002	78.340	0.000	0.000	0.000	0.000	0.000	0.000
66	A	78	ASP	-1	-0.747	-0.880	75.736	0.030	0.030	0.000	0.000	0.000	0.000
67	A	79	ASP	-1	-0.844	-0.916	75.985	0.029	0.029	0.000	0.000	0.000	0.000
68	A	80	GLU	-1	-1.078	-1.021	76.894	0.026	0.026	0.000	0.000	0.000	0.000
69	A	81	VAL	0	0.005	-0.007	75.838	0.001	0.001	0.000	0.000	0.000	0.000
70	A	82	MET	0	-0.019	-0.008	73.154	0.001	0.001	0.000	0.000	0.000	0.000
71	A	83	SER	-1	-0.754	-0.872	71.528	0.034	0.034	0.000	0.000	0.000	0.000
72	A	84	SER	0	-0.071	-0.038	70.636	0.001	0.001	0.000	0.000	0.000	0.000
73	A	85	THR	0	-0.028	-0.014	69.481	0.001	0.001	0.000	0.000	0.000	0.000
74	A	86	LEU	0	-0.003	-0.011	67.294	0.002	0.002	0.000	0.000	0.000	0.000
75	A	87	GLN	0	-0.014	-0.001	65.933	0.003	0.003	0.000	0.000	0.000	0.000
76	A	88	GLN	0	-0.032	-0.019	65.388	0.001	0.001	0.000	0.000	0.000	0.000
77	A	89	PHE	0	0.016	0.003	62.934	0.001	0.001	0.000	0.000	0.000	0.000
78	A	90	SER	0	-0.039	-0.024	61.677	0.002	0.002	0.000	0.000	0.000	0.000
79	A	91	LYS	1	0.803	0.896	60.610	-0.041	-0.041	0.000	0.000	0.000	0.000
80	A	92	VAL	0	0.061	0.032	58.603	0.001	0.001	0.000	0.000	0.000	0.000
81	A	93	ILE	0	-0.001	-0.001	57.005	0.002	0.002	0.000	0.000	0.000	0.000
82	A	94	ASP	-1	-0.784	-0.865	55.991	0.049	0.049	0.000	0.000	0.000	0.000
83	A	95	GLU	-1	-0.837	-0.893	54.993	0.047	0.047	0.000	0.000	0.000	0.000
84	A	96	LEU	0	0.054	0.033	52.943	0.003	0.003	0.000	0.000	0.000	0.000
85	A	97	SER	0	0.022	-0.001	51.485	0.003	0.003	0.000	0.000	0.000	0.000
86	A	98	SER	0	-0.121	-0.063	50.720	0.002	0.002	0.000	0.000	0.000	0.000
87	A	99	CYS	0	-0.024	-0.007	48.664	0.002	0.002	0.000	0.000	0.000	0.000
88	A	100	HIS	0	0.007	-0.015	46.937	0.002	0.002	0.000	0.000	0.000	0.000
89	A	101	ALA	0	0.043	0.034	45.919	0.004	0.004	0.000	0.000	0.000	0.000
90	A	102	VAL	0	-0.017	-0.001	44.541	0.003	0.003	0.000	0.000	0.000	0.000
91	A	103	LEU	0	-0.006	0.005	41.057	0.004	0.004	0.000	0.000	0.000	0.000
92	A	104	SER	0	0.009	-0.016	41.237	0.007	0.007	0.000	0.000	0.000	0.000
93	A	105	THR	0	-0.047	-0.026	40.690	0.004	0.004	0.000	0.000	0.000	0.000
94	A	106	GLN	0	0.021	0.000	38.797	0.004	0.004	0.000	0.000	0.000	0.000
95	A	107	LEU	0	-0.023	-0.015	36.946	0.008	0.008	0.000	0.000	0.000	0.000
96	A	108	ALA	0	0.025	0.022	35.956	0.008	0.008	0.000	0.000	0.000	0.000
97	A	109	ASP	-1	-0.918	-0.963	34.791	0.102	0.102	0.000	0.000	0.000	0.000
98	A	110	ALA	0	-0.052	-0.034	32.975	0.006	0.006	0.000	0.000	0.000	0.000
99	A	111	MET	0	-0.045	-0.007	32.159	0.008	0.008	0.000	0.000	0.000	0.000
100	A	112	MET	0	0.021	0.017	31.187	0.013	0.013	0.000	0.000	0.000	0.000
101	A	113	PHE	0	0.017	0.035	28.787	0.011	0.011	0.000	0.000	0.000	0.000
102	A	114	PRO	0	0.011	0.015	27.100	0.009	0.009	0.000	0.000	0.000	0.000
103	A	115	ILE	0	0.029	0.011	25.319	0.018	0.018	0.000	0.000	0.000	0.000
104	A	116	THR	0	-0.019	-0.029	26.514	0.011	0.011	0.000	0.000	0.000	0.000
105	A	117	GLN	0	-0.015	0.009	24.330	0.000	0.000	0.000	0.000	0.000	0.000
106	A	118	PHE	0	0.015	-0.009	18.557	0.015	0.015	0.000	0.000	0.000	0.000
107	A	119	LYS	1	0.816	0.903	22.310	-0.162	-0.162	0.000	0.000	0.000	0.000
108	A	120	GLU	-1	-0.779	-0.880	23.998	0.185	0.185	0.000	0.000	0.000	0.000
109	A	121	ARG	1	0.756	0.851	21.477	-0.228	-0.228	0.000	0.000	0.000	0.000
110	A	122	ASP	-1	-0.783	-0.857	18.788	0.292	0.292	0.000	0.000	0.000	0.000
111	A	123	LEU	0	0.040	0.024	18.453	0.038	0.038	0.000	0.000	0.000	0.000
112	A	124	LYS	1	0.953	0.989	19.670	-0.178	-0.178	0.000	0.000	0.000	0.000
113	A	125	GLU	-1	-0.885	-0.922	16.261	0.349	0.349	0.000	0.000	0.000	0.000
114	A	126	ILE	0	0.020	0.012	13.321	0.009	0.009	0.000	0.000	0.000	0.000
115	A	127	LEU	0	0.032	0.013	16.253	0.011	0.011	0.000	0.000	0.000	0.000
116	A	128	THR	0	-0.074	-0.057	18.868	-0.026	-0.026	0.000	0.000	0.000	0.000
117	A	129	LEU	0	-0.034	-0.026	13.965	-0.021	-0.021	0.000	0.000	0.000	0.000
118	A	130	LYS	1	0.863	0.942	14.707	-0.422	-0.422	0.000	0.000	0.000	0.000
119	A	131	GLU	-1	-0.857	-0.945	15.749	0.260	0.260	0.000	0.000	0.000	0.000
120	A	132	VAL	0	-0.042	-0.011	16.820	-0.030	-0.030	0.000	0.000	0.000	0.000
121	A	133	PHE	0	0.018	-0.003	11.422	-0.015	-0.015	0.000	0.000	0.000	0.000
122	A	134	GLN	0	0.013	0.022	15.096	0.007	0.007	0.000	0.000	0.000	0.000
123	A	135	ILE	0	-0.022	-0.018	17.489	-0.031	-0.031	0.000	0.000	0.000	0.000
124	A	136	ALA	0	-0.018	-0.011	16.160	-0.025	-0.025	0.000	0.000	0.000	0.000
125	A	137	SER	0	-0.065	-0.046	15.254	-0.022	-0.022	0.000	0.000	0.000	0.000
126	A	138	ASN	0	0.041	0.022	17.199	-0.015	-0.015	0.000	0.000	0.000	0.000
127	A	139	ASP	-1	-0.815	-0.891	20.274	0.050	0.050	0.000	0.000	0.000	0.000
128	A	140	HIS	0	-0.070	-0.039	16.539	-0.030	-0.030	0.000	0.000	0.000	0.000
129	A	141	ASP	-1	-0.845	-0.922	18.387	0.094	0.094	0.000	0.000	0.000	0.000
130	A	142	ALA	0	-0.027	-0.006	21.042	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	143	ALA	0	0.003	0.005	22.188	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	144	ILE	0	0.021	0.008	19.723	-0.014	-0.014	0.000	0.000	0.000	0.000
133	A	145	ASN	0	-0.048	-0.037	23.169	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	146	ARG	1	0.734	0.849	26.197	0.024	0.024	0.000	0.000	0.000	0.000
135	A	147	TYR	0	0.036	0.003	25.393	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	148	SER	0	0.000	0.003	26.399	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	149	ARG	1	0.936	0.968	28.142	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	150	LEU	0	-0.001	-0.007	31.021	0.000	0.000	0.000	0.000	0.000	0.000
139	A	151	SER	0	-0.071	-0.036	29.488	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	152	LYS	1	0.888	0.953	29.500	0.020	0.020	0.000	0.000	0.000	0.000
141	A	153	LYS	1	0.843	0.912	34.690	0.033	0.033	0.000	0.000	0.000	0.000
142	A	154	ARG	1	0.998	1.005	36.765	0.033	0.033	0.000	0.000	0.000	0.000
143	A	155	GLU	-1	-0.769	-0.875	35.924	-0.032	-0.032	0.000	0.000	0.000	0.000
144	A	156	ASN	0	-0.018	-0.012	37.958	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	157	ASP	-1	-0.781	-0.912	35.131	-0.075	-0.075	0.000	0.000	0.000	0.000
146	A	158	LYS	1	0.885	0.952	33.894	0.041	0.041	0.000	0.000	0.000	0.000
147	A	159	VAL	0	-0.001	-0.009	33.280	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	160	LYS	1	0.838	0.918	31.360	0.069	0.069	0.000	0.000	0.000	0.000
149	A	161	TYR	0	0.014	0.021	29.232	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	162	GLU	-1	-0.758	-0.838	28.321	-0.042	-0.042	0.000	0.000	0.000	0.000
151	A	163	VAL	0	0.013	0.003	27.491	0.001	0.001	0.000	0.000	0.000	0.000
152	A	164	THR	0	-0.023	-0.027	24.481	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	165	GLU	-1	-0.949	-0.968	23.643	-0.099	-0.099	0.000	0.000	0.000	0.000
154	A	166	ASP	-1	-0.783	-0.873	23.498	-0.039	-0.039	0.000	0.000	0.000	0.000
155	A	167	VAL	0	-0.030	0.014	20.262	0.007	0.007	0.000	0.000	0.000	0.000
156	A	168	TYR	0	-0.002	-0.008	19.163	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	169	THR	0	-0.006	-0.017	18.552	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	170	SER	0	0.009	-0.015	19.107	0.010	0.010	0.000	0.000	0.000	0.000
159	A	171	ARG	1	0.856	0.931	11.759	0.053	0.053	0.000	0.000	0.000	0.000
160	A	172	LYS	1	0.908	0.948	14.396	0.212	0.212	0.000	0.000	0.000	0.000
161	A	173	LYS	1	0.872	0.926	14.636	-0.045	-0.045	0.000	0.000	0.000	0.000
162	A	174	GLN	0	0.085	0.064	13.065	0.036	0.036	0.000	0.000	0.000	0.000
163	A	175	HIS	0	0.036	0.026	6.713	0.157	0.157	0.000	0.000	0.000	0.000
164	A	176	GLN	0	0.027	0.007	10.063	0.019	0.019	0.000	0.000	0.000	0.000
165	A	177	THR	0	-0.019	-0.022	11.878	0.060	0.060	0.000	0.000	0.000	0.000
166	A	178	MET	0	0.006	0.023	6.205	0.059	0.059	0.000	0.000	0.000	0.000
167	A	179	MET	0	-0.014	-0.007	4.571	0.018	0.106	-0.001	-0.005	-0.082	0.000
168	A	180	HIS	0	-0.001	-0.001	8.224	0.124	0.124	0.000	0.000	0.000	0.000
169	A	181	TYR	0	-0.028	-0.045	10.673	0.052	0.052	0.000	0.000	0.000	0.000
170	A	182	PHE	0	0.050	0.016	2.452	-0.746	-0.083	1.406	-0.442	-1.627	-0.004
171	A	183	CYS	0	-0.013	-0.003	7.604	0.102	0.102	0.000	0.000	0.000	0.000
172	A	184	ALA	0	0.008	0.024	8.886	-0.013	-0.013	0.000	0.000	0.000	0.000
173	A	185	LEU	0	0.031	0.007	8.697	-0.011	-0.011	0.000	0.000	0.000	0.000
174	A	186	ASN	0	-0.016	-0.012	6.762	0.097	0.097	0.000	0.000	0.000	0.000
175	A	187	THR	0	-0.028	-0.034	8.677	-0.114	-0.114	0.000	0.000	0.000	0.000
176	A	188	LEU	0	0.013	0.007	12.275	-0.076	-0.076	0.000	0.000	0.000	0.000
177	A	189	GLN	0	-0.010	-0.016	10.410	-0.138	-0.138	0.000	0.000	0.000	0.000
178	A	190	TYR	0	-0.079	-0.033	10.401	-0.106	-0.106	0.000	0.000	0.000	0.000
179	A	191	LYS	1	0.818	0.886	15.692	-0.397	-0.397	0.000	0.000	0.000	0.000
180	A	192	LYS	1	0.801	0.903	14.563	-0.661	-0.661	0.000	0.000	0.000	0.000
181	A	193	LYS	1	0.918	0.967	15.064	-0.565	-0.565	0.000	0.000	0.000	0.000
182	A	194	ILE	0	0.018	0.008	19.307	-0.025	-0.025	0.000	0.000	0.000	0.000
183	A	195	ALA	0	0.049	0.022	21.521	-0.024	-0.024	0.000	0.000	0.000	0.000
184	A	196	LEU	0	-0.028	-0.005	21.498	-0.013	-0.013	0.000	0.000	0.000	0.000
185	A	197	LEU	0	-0.027	-0.021	23.335	-0.018	-0.018	0.000	0.000	0.000	0.000
186	A	198	GLU	-1	-0.906	-0.962	25.559	0.177	0.177	0.000	0.000	0.000	0.000
187	A	199	PRO	0	-0.005	0.009	26.956	-0.014	-0.014	0.000	0.000	0.000	0.000
188	A	200	LEU	0	-0.011	-0.004	28.129	-0.012	-0.012	0.000	0.000	0.000	0.000
189	A	201	LEU	0	0.014	0.007	30.015	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	202	GLY	0	0.010	0.012	31.892	-0.011	-0.011	0.000	0.000	0.000	0.000
191	A	203	TYR	0	0.005	0.000	33.718	-0.010	-0.010	0.000	0.000	0.000	0.000
192	A	204	MET	0	-0.006	-0.008	34.839	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	205	GLN	0	-0.035	-0.023	34.109	-0.011	-0.011	0.000	0.000	0.000	0.000
194	A	206	ALA	0	0.030	0.037	37.965	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	207	GLN	0	0.030	-0.001	39.553	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	208	ILE	0	-0.053	-0.022	39.236	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	209	SER	0	-0.029	-0.026	41.815	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	210	PHE	0	-0.028	-0.004	43.955	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	211	PHE	0	0.010	-0.004	43.493	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	212	LYS	1	0.735	0.854	46.656	-0.067	-0.067	0.000	0.000	0.000	0.000
201	A	213	MET	0	0.035	0.018	48.314	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	214	GLY	0	0.041	0.014	49.913	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	215	SER	0	-0.033	-0.042	51.175	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	216	GLU	-1	-0.815	-0.874	51.283	0.057	0.057	0.000	0.000	0.000	0.000
205	A	217	ASN	0	-0.071	-0.023	54.071	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	218	LEU	0	0.001	0.016	54.302	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	219	ASN	0	-0.038	-0.023	57.790	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	220	GLU	-1	-0.876	-0.953	60.371	0.040	0.040	0.000	0.000	0.000	0.000
209	A	221	GLN	0	-0.010	-0.005	63.750	0.000	0.000	0.000	0.000	0.000	0.000
210	A	222	LEU	0	-0.020	-0.005	60.038	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	223	GLU	-1	-0.873	-0.938	61.844	0.046	0.046	0.000	0.000	0.000	0.000
212	A	224	GLU	-1	-0.960	-0.971	64.879	0.033	0.033	0.000	0.000	0.000	0.000
213	A	225	PHE	0	0.003	0.002	65.848	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	226	LEU	0	0.017	0.000	62.239	0.000	0.000	0.000	0.000	0.000	0.000
215	A	227	ALA	0	-0.007	0.010	66.943	0.000	0.000	0.000	0.000	0.000	0.000
216	A	228	ASN	0	-0.037	-0.012	69.663	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	229	ILE	0	0.013	0.021	68.645	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	230	GLY	0	0.002	-0.003	69.852	0.000	0.000	0.000	0.000	0.000	0.000
219	A	231	THR	0	-0.072	-0.058	70.652	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	232	SER	0	-0.016	-0.023	73.862	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	233	VAL	0	-0.011	-0.002	70.529	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	234	GLN	0	-0.056	-0.038	72.216	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	235	ASN	0	-0.041	-0.007	76.168	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	236	VAL	0	0.115	0.060	76.599	0.000	0.000	0.000	0.000	0.000	0.000
225	A	237	ARG	1	0.884	0.956	71.728	-0.037	-0.037	0.000	0.000	0.000	0.000
226	A	238	ARG	1	0.933	0.965	78.026	-0.031	-0.031	0.000	0.000	0.000	0.000
227	A	239	GLU	-1	-0.916	-0.961	81.639	0.028	0.028	0.000	0.000	0.000	0.000
228	A	240	MET	0	-0.015	-0.003	78.923	0.000	0.000	0.000	0.000	0.000	0.000
229	A	241	ASP	-1	-0.947	-0.986	81.139	0.030	0.030	0.000	0.000	0.000	0.000
230	A	242	SER	0	-0.037	-0.032	83.645	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	243	ASP	-1	-0.921	-0.955	85.295	0.025	0.025	0.000	0.000	0.000	0.000
232	A	244	ILE	0	-0.015	-0.009	82.205	0.000	0.000	0.000	0.000	0.000	0.000
233	A	245	GLU	-1	-0.927	-0.947	86.794	0.025	0.025	0.000	0.000	0.000	0.000
234	A	246	THR	0	-0.020	-0.012	89.992	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	247	MET	0	-0.015	-0.002	87.608	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	248	GLN	0	-0.037	-0.026	88.411	0.000	0.000	0.000	0.000	0.000	0.000
237	A	249	GLN	0	-0.024	-0.002	91.831	0.000	0.000	0.000	0.000	0.000	0.000
238	A	250	THR	0	-0.001	-0.017	93.289	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	251	ILE	0	-0.053	-0.029	89.852	0.000	0.000	0.000	0.000	0.000	0.000
240	A	252	GLU	-1	-0.921	-0.947	94.487	0.022	0.022	0.000	0.000	0.000	0.000
241	A	253	ASP	-1	-0.926	-0.967	97.493	0.020	0.020	0.000	0.000	0.000	0.000
242	A	254	LEU	0	-0.071	-0.049	94.852	0.000	0.000	0.000	0.000	0.000	0.000
243	A	255	GLU	-1	-0.973	-0.971	97.206	0.022	0.022	0.000	0.000	0.000	0.000
244	A	256	VAL	0	-0.022	-0.001	99.112	0.000	0.000	0.000	0.000	0.000	0.000
245	A	257	ALA	0	-0.070	-0.033	101.367	0.000	0.000	0.000	0.000	0.000	0.000
246	A	258	SER	0	-0.117	-0.060	99.686	0.000	0.000	0.000	0.000	0.000	0.000
247	A	259	ASP	-1	-1.015	-1.000	101.779	0.018	0.018	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:LEU)