FMO DATABASE

FMODB ID: JQQM9

Calculation Name: 3QQ5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3QQ5

Chain ID: A

ChEMBL ID:

UniProt ID: B9KBK7

Base Structure: X-ray

Registration Date: 2023-09-21

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	386
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6114973.382971
FMO2-HF: Nuclear repulsion	5962464.828795
FMO2-HF: Total energy	-152508.554176
FMO2-MP2: Total energy	-152951.571271

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:TYR)

Summations of interaction energy for fragment #1(A:-1:TYR)

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.
-6.881	-3.923	0.163	-1.449	-1.672	0

Interaction energy analysis for fragmet #1(A:-1:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.039 / q_NPA : 0.016

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].
3	A	1	MET	0	-0.043	-0.008	3.079	-2.679	0.172	0.164	-1.446	-1.569
4	A	2	ARG	1	0.956	0.971	4.676	-1.963	-1.856	-0.001	-0.003	-0.103
5	A	3	LEU	0	0.107	0.105	9.496	-0.023	-0.023	0.000	0.000	0.000
6	A	4	PRO	0	-0.123	-0.099	12.012	-0.097	-0.097	0.000	0.000	0.000
7	A	5	ASP	-1	-0.775	-0.874	11.934	0.950	0.950	0.000	0.000	0.000
8	A	6	ALA	0	-0.061	-0.081	8.881	0.098	0.098	0.000	0.000	0.000
9	A	7	GLY	0	-0.004	0.016	9.447	-0.125	-0.125	0.000	0.000	0.000
10	A	8	PHE	0	-0.034	-0.023	10.573	-0.140	-0.140	0.000	0.000	0.000
11	A	9	ARG	1	0.941	0.997	8.491	-0.861	-0.861	0.000	0.000	0.000
12	A	10	ARG	1	0.938	0.979	12.768	-0.408	-0.408	0.000	0.000	0.000
13	A	11	TYR	0	-0.008	0.000	15.189	0.008	0.008	0.000	0.000	0.000
14	A	12	ILE	0	0.042	0.013	16.860	-0.017	-0.017	0.000	0.000	0.000
15	A	13	VAL	0	0.002	0.028	19.642	-0.009	-0.009	0.000	0.000	0.000
16	A	14	VAL	0	-0.005	0.002	22.115	-0.002	-0.002	0.000	0.000	0.000
17	A	15	ALA	0	0.018	-0.045	24.611	-0.012	-0.012	0.000	0.000	0.000
18	A	16	GLY	0	0.027	-0.016	27.359	0.004	0.004	0.000	0.000	0.000
19	A	17	ARG	1	0.932	0.996	29.911	-0.035	-0.035	0.000	0.000	0.000
20	A	18	ARG	0	0.028	0.070	31.936	-0.005	-0.005	0.000	0.000	0.000
21	A	19	ASN	0	0.007	-0.059	27.297	-0.001	-0.001	0.000	0.000	0.000
22	A	20	VAL	0	0.065	0.042	29.496	0.002	0.002	0.000	0.000	0.000
23	A	21	GLY	0	0.036	-0.003	32.013	0.002	0.002	0.000	0.000	0.000
24	A	22	LYS	1	0.917	0.969	25.112	-0.048	-0.048	0.000	0.000	0.000
25	A	23	SER	0	-0.009	-0.028	25.751	0.012	0.012	0.000	0.000	0.000
26	A	24	SER	0	-0.052	-0.015	26.099	0.002	0.002	0.000	0.000	0.000
27	A	25	PHE	0	-0.002	-0.021	24.884	0.006	0.006	0.000	0.000	0.000
28	A	26	MET	0	-0.021	-0.003	20.258	0.016	0.016	0.000	0.000	0.000
29	A	27	ASN	0	-0.065	-0.034	21.552	0.009	0.009	0.000	0.000	0.000
30	A	28	ALA	0	0.008	0.028	22.620	0.009	0.009	0.000	0.000	0.000
31	A	29	LEU	0	-0.007	0.029	23.796	0.011	0.011	0.000	0.000	0.000
32	A	30	VAL	0	-0.020	0.004	19.832	0.015	0.015	0.000	0.000	0.000
33	A	31	GLY	0	-0.037	-0.021	20.740	-0.012	-0.012	0.000	0.000	0.000
34	A	45	THR	0	-0.066	-0.063	19.646	-0.004	-0.004	0.000	0.000	0.000
35	A	46	ASP	-1	-0.888	-0.941	20.703	-0.084	-0.084	0.000	0.000	0.000
36	A	47	PRO	0	-0.035	0.000	19.084	0.003	0.003	0.000	0.000	0.000
37	A	48	VAL	0	-0.031	0.007	18.268	-0.020	-0.020	0.000	0.000	0.000
38	A	49	TYR	0	0.003	-0.013	14.035	0.040	0.040	0.000	0.000	0.000
39	A	50	LYS	1	0.971	0.989	14.016	-0.085	-0.085	0.000	0.000	0.000
40	A	51	SER	0	-0.101	-0.052	11.942	0.060	0.060	0.000	0.000	0.000
41	A	52	MET	0	-0.003	0.025	14.041	-0.038	-0.038	0.000	0.000	0.000
42	A	53	GLU	-1	-0.950	-0.973	15.122	0.406	0.406	0.000	0.000	0.000
43	A	54	LEU	0	0.019	0.015	17.149	-0.042	-0.042	0.000	0.000	0.000
44	A	55	HIS	0	-0.012	0.015	20.149	0.045	0.045	0.000	0.000	0.000
45	A	56	PRO	0	-0.014	-0.017	22.473	-0.018	-0.018	0.000	0.000	0.000
46	A	57	ILE	0	0.045	-0.004	19.907	0.001	0.001	0.000	0.000	0.000
47	A	58	GLY	0	0.001	0.010	17.333	0.041	0.041	0.000	0.000	0.000
48	A	59	PRO	0	-0.002	0.015	12.804	-0.041	-0.041	0.000	0.000	0.000
49	A	60	VAL	0	-0.023	-0.047	14.838	0.038	0.038	0.000	0.000	0.000
50	A	61	THR	0	0.001	-0.019	12.410	0.009	0.009	0.000	0.000	0.000
51	A	62	LEU	0	0.007	0.024	15.342	-0.007	-0.007	0.000	0.000	0.000
52	A	63	VAL	0	-0.010	0.003	17.508	-0.018	-0.018	0.000	0.000	0.000
53	A	64	ASP	-1	-0.788	-0.921	19.208	0.038	0.038	0.000	0.000	0.000
54	A	65	THR	0	-0.041	-0.022	22.417	-0.003	-0.003	0.000	0.000	0.000
55	A	66	PRO	0	-0.001	0.013	22.186	-0.006	-0.006	0.000	0.000	0.000
56	A	67	GLY	0	0.091	0.064	24.041	-0.003	-0.003	0.000	0.000	0.000
57	A	68	LEU	0	-0.123	-0.058	25.871	0.001	0.001	0.000	0.000	0.000
58	A	69	ASP	-1	-0.844	-0.916	27.726	0.016	0.016	0.000	0.000	0.000
59	A	70	ASP	-1	-0.958	-0.966	30.466	-0.011	-0.011	0.000	0.000	0.000
60	A	71	VAL	0	-0.027	-0.005	33.191	0.004	0.004	0.000	0.000	0.000
61	A	72	GLY	0	-0.022	-0.011	35.996	-0.004	-0.004	0.000	0.000	0.000
62	A	73	GLU	-1	-0.903	-0.954	39.008	-0.001	-0.001	0.000	0.000	0.000
63	A	74	LEU	0	-0.040	-0.027	42.047	0.001	0.001	0.000	0.000	0.000
64	A	75	GLY	0	-0.011	-0.011	39.177	0.003	0.003	0.000	0.000	0.000
65	A	76	ARG	1	0.825	0.900	38.158	-0.024	-0.024	0.000	0.000	0.000
66	A	77	LEU	0	0.034	0.017	30.848	-0.004	-0.004	0.000	0.000	0.000
67	A	78	ARG	1	0.909	0.964	31.963	-0.003	-0.003	0.000	0.000	0.000
68	A	79	VAL	0	0.067	0.009	31.624	-0.002	-0.002	0.000	0.000	0.000
69	A	80	GLU	-1	-0.811	-0.900	30.206	0.033	0.033	0.000	0.000	0.000
70	A	81	LYS	1	0.861	0.927	27.753	0.002	0.002	0.000	0.000	0.000
71	A	82	ALA	0	0.056	0.025	26.753	0.000	0.000	0.000	0.000	0.000
72	A	83	ARG	1	0.943	0.987	25.946	-0.052	-0.052	0.000	0.000	0.000
73	A	84	ARG	1	0.814	0.896	23.605	0.005	0.005	0.000	0.000	0.000
74	A	85	VAL	0	-0.004	-0.001	21.581	0.004	0.004	0.000	0.000	0.000
75	A	86	PHE	0	-0.038	-0.048	21.556	0.018	0.018	0.000	0.000	0.000
76	A	87	TYR	0	0.050	0.038	18.411	0.016	0.016	0.000	0.000	0.000
77	A	88	ARG	1	0.871	0.937	13.698	-0.166	-0.166	0.000	0.000	0.000
78	A	89	ALA	0	-0.043	-0.026	19.378	0.031	0.031	0.000	0.000	0.000
79	A	90	ASP	-1	-0.829	-0.927	18.140	0.353	0.353	0.000	0.000	0.000
80	A	91	CYS	0	0.007	-0.030	21.274	-0.001	-0.001	0.000	0.000	0.000
81	A	92	GLY	0	0.011	-0.014	22.972	0.005	0.005	0.000	0.000	0.000
82	A	93	ILE	0	-0.056	-0.007	25.080	0.000	0.000	0.000	0.000	0.000
83	A	94	LEU	0	-0.026	0.007	26.814	-0.008	-0.008	0.000	0.000	0.000
84	A	95	VAL	0	0.038	-0.010	28.198	0.001	0.001	0.000	0.000	0.000
85	A	96	THR	0	-0.098	-0.053	30.998	-0.007	-0.007	0.000	0.000	0.000
86	A	97	ASP	-1	-0.894	-0.946	34.552	0.028	0.028	0.000	0.000	0.000
87	A	98	SER	0	-0.033	-0.025	36.702	-0.002	-0.002	0.000	0.000	0.000
88	A	99	ALA	0	0.013	0.000	39.324	0.004	0.004	0.000	0.000	0.000
89	A	100	PRO	0	-0.040	-0.019	39.902	-0.001	-0.001	0.000	0.000	0.000
90	A	101	THR	0	0.019	-0.013	39.037	-0.003	-0.003	0.000	0.000	0.000
91	A	102	PRO	0	0.070	0.023	40.149	0.003	0.003	0.000	0.000	0.000
92	A	103	TYR	0	-0.009	-0.002	31.060	0.006	0.006	0.000	0.000	0.000
93	A	104	GLU	-1	-0.838	-0.904	35.203	0.045	0.045	0.000	0.000	0.000
94	A	105	ASP	-1	-0.810	-0.903	35.728	0.053	0.053	0.000	0.000	0.000
95	A	106	ASP	-1	-0.806	-0.897	35.267	0.040	0.040	0.000	0.000	0.000
96	A	107	VAL	0	-0.012	-0.009	30.796	0.003	0.003	0.000	0.000	0.000
97	A	108	VAL	0	0.006	0.013	32.188	0.007	0.007	0.000	0.000	0.000
98	A	109	ASN	0	-0.076	-0.063	33.841	0.003	0.003	0.000	0.000	0.000
99	A	110	LEU	0	0.002	0.000	28.950	0.002	0.002	0.000	0.000	0.000
100	A	111	PHE	0	0.018	-0.003	26.767	0.006	0.006	0.000	0.000	0.000
101	A	112	LYS	1	0.903	0.950	30.265	-0.081	-0.081	0.000	0.000	0.000
102	A	113	GLU	-1	-0.928	-0.968	32.449	0.079	0.079	0.000	0.000	0.000
103	A	114	MET	0	-0.101	-0.043	26.202	0.003	0.003	0.000	0.000	0.000
104	A	115	GLU	-1	-0.911	-0.940	28.275	0.132	0.132	0.000	0.000	0.000
105	A	116	ILE	0	-0.119	-0.018	24.942	0.018	0.018	0.000	0.000	0.000
106	A	117	PRO	0	0.041	0.014	25.812	-0.012	-0.012	0.000	0.000	0.000
107	A	118	PHE	0	0.039	0.010	26.817	0.003	0.003	0.000	0.000	0.000
108	A	119	VAL	0	0.033	0.016	28.535	-0.002	-0.002	0.000	0.000	0.000
109	A	120	VAL	0	0.002	0.012	29.809	-0.002	-0.002	0.000	0.000	0.000
110	A	121	VAL	0	0.001	0.026	29.316	0.002	0.002	0.000	0.000	0.000
111	A	122	VAL	0	-0.061	-0.029	32.523	-0.006	-0.006	0.000	0.000	0.000
112	A	123	ASN	0	0.009	-0.018	33.475	0.002	0.002	0.000	0.000	0.000
113	A	124	LYS	1	0.821	0.888	35.727	-0.054	-0.054	0.000	0.000	0.000
114	A	125	ILE	0	0.016	0.032	38.889	0.000	0.000	0.000	0.000	0.000
115	A	126	ASP	-1	-0.863	-0.910	41.043	0.047	0.047	0.000	0.000	0.000
116	A	127	VAL	0	-0.024	-0.019	43.858	-0.001	-0.001	0.000	0.000	0.000
117	A	128	LEU	0	-0.071	-0.013	46.238	-0.002	-0.002	0.000	0.000	0.000
118	A	129	GLY	0	-0.007	-0.006	46.411	0.000	0.000	0.000	0.000	0.000
119	A	130	GLU	-1	-0.852	-0.947	43.697	0.036	0.036	0.000	0.000	0.000
120	A	131	LYS	1	0.851	0.920	42.446	-0.057	-0.057	0.000	0.000	0.000
121	A	132	ALA	0	0.038	0.031	41.457	-0.001	-0.001	0.000	0.000	0.000
122	A	133	GLU	-1	-0.932	-0.973	39.107	0.072	0.072	0.000	0.000	0.000
123	A	134	GLU	-1	-0.751	-0.901	40.717	0.057	0.057	0.000	0.000	0.000
124	A	135	LEU	0	-0.052	-0.027	42.627	0.001	0.001	0.000	0.000	0.000
125	A	136	LYS	1	0.897	0.969	36.977	-0.053	-0.053	0.000	0.000	0.000
126	A	137	GLY	0	0.017	0.041	39.429	0.004	0.004	0.000	0.000	0.000
127	A	138	LEU	0	-0.120	-0.091	41.220	0.004	0.004	0.000	0.000	0.000
128	A	139	TYR	0	-0.035	-0.031	41.284	-0.001	-0.001	0.000	0.000	0.000
129	A	140	GLU	-1	-0.847	-0.932	37.022	0.059	0.059	0.000	0.000	0.000
130	A	141	SER	0	-0.065	-0.036	36.911	0.006	0.006	0.000	0.000	0.000
131	A	142	ARG	1	0.999	1.003	38.106	-0.076	-0.076	0.000	0.000	0.000
132	A	143	TYR	0	0.001	0.014	30.682	0.003	0.003	0.000	0.000	0.000
133	A	144	GLU	-1	-0.944	-0.976	34.799	0.108	0.108	0.000	0.000	0.000
134	A	145	ALA	0	-0.015	0.008	33.378	0.002	0.002	0.000	0.000	0.000
135	A	146	LYS	1	0.902	0.963	34.635	-0.089	-0.089	0.000	0.000	0.000
136	A	147	VAL	0	0.015	0.004	31.524	0.003	0.003	0.000	0.000	0.000
137	A	148	LEU	0	-0.039	-0.023	34.195	-0.003	-0.003	0.000	0.000	0.000
138	A	149	LEU	0	0.053	0.019	29.850	0.005	0.005	0.000	0.000	0.000
139	A	150	VAL	0	-0.015	0.013	32.998	-0.006	-0.006	0.000	0.000	0.000
140	A	151	SER	0	0.128	0.072	31.820	0.006	0.006	0.000	0.000	0.000
141	A	152	ALA	0	-0.062	0.006	32.826	-0.001	-0.001	0.000	0.000	0.000
142	A	153	LEU	0	-0.002	-0.058	28.355	0.004	0.004	0.000	0.000	0.000
143	A	154	GLN	0	-0.003	0.013	32.226	0.000	0.000	0.000	0.000	0.000
144	A	155	LYS	1	0.914	0.923	33.480	-0.084	-0.084	0.000	0.000	0.000
145	A	156	LYS	1	0.974	1.009	32.473	-0.078	-0.078	0.000	0.000	0.000
146	A	157	GLY	0	0.099	0.022	30.075	0.000	0.000	0.000	0.000	0.000
147	A	158	PHE	0	0.008	0.004	24.098	0.004	0.004	0.000	0.000	0.000
148	A	159	ASP	-1	-0.917	-0.996	26.483	0.139	0.139	0.000	0.000	0.000
149	A	160	ASP	-1	-0.972	-1.021	28.483	0.128	0.128	0.000	0.000	0.000
150	A	161	ILE	0	0.059	0.057	25.759	0.005	0.005	0.000	0.000	0.000
151	A	162	GLY	0	0.006	-0.045	25.039	0.004	0.004	0.000	0.000	0.000
152	A	163	LYS	1	0.917	0.971	25.879	-0.140	-0.140	0.000	0.000	0.000
153	A	164	THR	0	0.084	0.048	28.350	0.007	0.007	0.000	0.000	0.000
154	A	165	ILE	0	-0.007	0.060	23.297	0.005	0.005	0.000	0.000	0.000
155	A	166	SER	0	-0.101	-0.056	25.074	0.007	0.007	0.000	0.000	0.000
156	A	167	GLU	-1	-0.918	-0.981	26.085	0.151	0.151	0.000	0.000	0.000
157	A	168	ILE	0	-0.102	-0.023	27.064	-0.004	-0.004	0.000	0.000	0.000
158	A	169	LEU	0	-0.093	-0.058	21.993	0.007	0.007	0.000	0.000	0.000
159	A	170	PRO	0	-0.091	-0.059	23.154	0.002	0.002	0.000	0.000	0.000
160	A	171	GLY	0	0.059	0.038	25.492	-0.011	-0.011	0.000	0.000	0.000
161	A	172	ASP	-1	-0.907	-0.941	26.057	0.249	0.249	0.000	0.000	0.000
162	A	173	GLU	-1	-0.968	-0.973	25.167	0.250	0.250	0.000	0.000	0.000
163	A	174	GLU	-1	-0.961	-0.986	27.994	0.200	0.200	0.000	0.000	0.000
164	A	175	ILE	0	0.006	0.029	29.504	-0.010	-0.010	0.000	0.000	0.000
165	A	176	PRO	0	0.014	-0.005	31.685	0.009	0.009	0.000	0.000	0.000
166	A	177	TYR	0	-0.027	-0.029	29.086	0.000	0.000	0.000	0.000	0.000
167	A	178	LEU	0	0.059	0.013	33.326	-0.002	-0.002	0.000	0.000	0.000
168	A	179	GLY	0	-0.033	-0.013	36.948	0.002	0.002	0.000	0.000	0.000
169	A	180	ASP	-1	-0.902	-0.965	39.684	0.105	0.105	0.000	0.000	0.000
170	A	181	LEU	0	-0.066	-0.011	40.637	-0.002	-0.002	0.000	0.000	0.000
171	A	182	ILE	0	-0.088	-0.067	42.386	-0.004	-0.004	0.000	0.000	0.000
172	A	183	ASP	-1	-0.742	-0.874	44.464	0.098	0.098	0.000	0.000	0.000
173	A	184	GLY	0	0.010	0.019	46.208	-0.004	-0.004	0.000	0.000	0.000
174	A	185	GLY	0	-0.130	-0.051	49.524	0.000	0.000	0.000	0.000	0.000
175	A	186	ASP	-1	-0.902	-0.973	47.019	0.085	0.085	0.000	0.000	0.000
176	A	187	LEU	0	0.018	-0.005	45.847	-0.002	-0.002	0.000	0.000	0.000
177	A	188	VAL	0	-0.054	0.026	45.668	0.004	0.004	0.000	0.000	0.000
178	A	189	ILE	0	0.022	-0.002	40.273	0.001	0.001	0.000	0.000	0.000
179	A	190	LEU	0	-0.015	-0.004	42.081	0.003	0.003	0.000	0.000	0.000
180	A	191	VAL	0	-0.017	-0.007	36.900	0.005	0.005	0.000	0.000	0.000
181	A	192	VAL	0	0.027	0.014	39.853	-0.001	-0.001	0.000	0.000	0.000
182	A	193	PRO	0	-0.089	-0.042	36.400	0.004	0.004	0.000	0.000	0.000
183	A	194	ILE	0	0.012	-0.005	32.843	-0.007	-0.007	0.000	0.000	0.000
184	A	195	ASP	-1	-0.854	-0.907	34.864	0.093	0.093	0.000	0.000	0.000
185	A	196	LEU	0	-0.112	-0.099	33.336	-0.001	-0.001	0.000	0.000	0.000
186	A	197	GLY	0	0.060	0.041	30.940	0.004	0.004	0.000	0.000	0.000
187	A	198	ALA	0	-0.098	-0.016	27.941	0.010	0.010	0.000	0.000	0.000
188	A	199	PRO	0	0.044	0.017	25.255	0.007	0.007	0.000	0.000	0.000
189	A	200	LYS	1	0.996	0.956	27.994	-0.110	-0.110	0.000	0.000	0.000
190	A	201	GLY	0	0.022	0.014	29.874	0.008	0.008	0.000	0.000	0.000
191	A	202	ARG	1	0.886	0.955	24.136	-0.215	-0.215	0.000	0.000	0.000
192	A	203	LEU	0	0.075	0.046	29.591	-0.010	-0.010	0.000	0.000	0.000
193	A	204	ILE	0	-0.042	0.004	27.471	0.018	0.018	0.000	0.000	0.000
194	A	205	MET	0	0.018	-0.004	24.068	-0.002	-0.002	0.000	0.000	0.000
195	A	206	PRO	0	0.010	0.008	26.741	-0.007	-0.007	0.000	0.000	0.000
196	A	207	GLN	0	0.107	0.021	29.517	-0.001	-0.001	0.000	0.000	0.000
197	A	208	VAL	0	0.000	0.008	29.601	-0.008	-0.008	0.000	0.000	0.000
198	A	209	HIS	0	-0.019	-0.022	25.483	-0.009	-0.009	0.000	0.000	0.000
199	A	210	ALA	0	0.017	0.015	30.890	-0.004	-0.004	0.000	0.000	0.000
200	A	211	ILE	0	0.010	0.014	34.306	-0.004	-0.004	0.000	0.000	0.000
201	A	212	ARG	1	0.810	0.894	31.799	-0.179	-0.179	0.000	0.000	0.000
202	A	213	GLU	-1	-0.812	-0.897	34.377	0.158	0.158	0.000	0.000	0.000
203	A	214	ALA	0	0.002	-0.002	36.097	-0.006	-0.006	0.000	0.000	0.000
204	A	215	LEU	0	-0.053	-0.036	37.685	-0.005	-0.005	0.000	0.000	0.000
205	A	216	ASP	-1	-0.844	-0.900	34.894	0.157	0.157	0.000	0.000	0.000
206	A	217	ARG	1	0.802	0.908	37.035	-0.137	-0.137	0.000	0.000	0.000
207	A	218	GLU	-1	-0.931	-0.979	41.277	0.107	0.107	0.000	0.000	0.000
208	A	219	ALA	0	0.022	0.033	42.760	-0.005	-0.005	0.000	0.000	0.000
209	A	220	ILE	0	-0.030	0.004	43.900	0.001	0.001	0.000	0.000	0.000
210	A	221	ALA	0	-0.004	-0.020	39.889	0.000	0.000	0.000	0.000	0.000
211	A	222	LEU	0	-0.028	-0.011	41.909	-0.002	-0.002	0.000	0.000	0.000
212	A	223	VAL	0	-0.014	-0.012	38.288	0.003	0.003	0.000	0.000	0.000
213	A	224	VAL	0	-0.008	-0.017	41.077	-0.004	-0.004	0.000	0.000	0.000
214	A	225	LYS	1	0.891	0.950	38.938	-0.084	-0.084	0.000	0.000	0.000
215	A	226	GLU	-1	-0.821	-0.924	42.367	0.063	0.063	0.000	0.000	0.000
216	A	227	ARG	1	0.870	0.921	43.932	-0.062	-0.062	0.000	0.000	0.000
217	A	228	GLU	-1	-0.858	-0.927	45.944	0.063	0.063	0.000	0.000	0.000
218	A	229	LEU	0	0.012	0.002	46.342	0.000	0.000	0.000	0.000	0.000
219	A	230	ARG	1	0.880	0.939	48.055	-0.054	-0.054	0.000	0.000	0.000
220	A	231	TYR	0	0.021	0.011	51.121	0.000	0.000	0.000	0.000	0.000
221	A	232	VAL	0	-0.068	-0.010	47.758	0.000	0.000	0.000	0.000	0.000
222	A	233	MET	0	0.018	0.001	49.153	0.001	0.001	0.000	0.000	0.000
223	A	234	GLU	-1	-0.950	-0.957	51.624	0.049	0.049	0.000	0.000	0.000
224	A	235	ASN	0	-0.086	-0.052	54.356	0.000	0.000	0.000	0.000	0.000
225	A	236	ILE	0	-0.043	0.005	50.863	0.000	0.000	0.000	0.000	0.000
226	A	237	GLY	0	0.028	0.015	53.871	-0.001	-0.001	0.000	0.000	0.000
227	A	238	MET	0	-0.064	-0.049	49.933	-0.001	-0.001	0.000	0.000	0.000
228	A	239	LYS	1	0.988	1.002	52.422	-0.055	-0.055	0.000	0.000	0.000
229	A	240	PRO	0	0.002	-0.039	46.987	0.001	0.001	0.000	0.000	0.000
230	A	241	LYS	1	0.897	0.966	45.781	-0.080	-0.080	0.000	0.000	0.000
231	A	242	LEU	0	0.023	0.027	39.665	0.004	0.004	0.000	0.000	0.000
232	A	243	VAL	0	0.025	0.031	41.964	0.001	0.001	0.000	0.000	0.000
233	A	244	ILE	0	-0.010	-0.022	35.891	0.005	0.005	0.000	0.000	0.000
234	A	245	THR	0	0.035	0.018	37.443	-0.002	-0.002	0.000	0.000	0.000
235	A	246	ASP	-1	-0.925	-1.008	32.890	0.125	0.125	0.000	0.000	0.000
236	A	247	SER	0	0.051	0.036	33.963	-0.008	-0.008	0.000	0.000	0.000
237	A	248	GLN	0	0.004	-0.009	35.198	0.001	0.001	0.000	0.000	0.000
238	A	249	VAL	0	0.010	0.001	37.592	-0.005	-0.005	0.000	0.000	0.000
239	A	250	ALA	0	0.049	0.009	38.919	-0.001	-0.001	0.000	0.000	0.000
240	A	251	MET	0	-0.036	0.005	40.516	-0.003	-0.003	0.000	0.000	0.000
241	A	252	LYN	0	-0.007	-0.009	43.344	-0.002	-0.002	0.000	0.000	0.000
242	A	253	VAL	0	0.026	0.003	42.218	-0.002	-0.002	0.000	0.000	0.000
243	A	254	ALA	0	0.024	0.027	44.717	-0.001	-0.001	0.000	0.000	0.000
244	A	255	SER	0	-0.084	-0.042	46.297	-0.004	-0.004	0.000	0.000	0.000
245	A	256	ASP	-1	-0.889	-0.921	49.183	0.053	0.053	0.000	0.000	0.000
246	A	257	VAL	0	-0.013	0.035	47.521	0.002	0.002	0.000	0.000	0.000
247	A	258	PRO	0	-0.134	-0.089	47.587	0.004	0.004	0.000	0.000	0.000
248	A	259	GLU	-1	-0.929	-1.009	49.959	0.053	0.053	0.000	0.000	0.000
249	A	260	ASP	-1	-0.837	-0.927	48.946	0.060	0.060	0.000	0.000	0.000
250	A	261	VAL	0	-0.123	-0.055	49.137	0.001	0.001	0.000	0.000	0.000
251	A	262	GLU	-1	-0.883	-0.950	45.846	0.083	0.083	0.000	0.000	0.000
252	A	263	LEU	0	0.027	0.031	43.452	0.001	0.001	0.000	0.000	0.000
253	A	264	THR	0	0.081	0.040	42.180	0.007	0.007	0.000	0.000	0.000
254	A	265	THR	0	0.030	-0.020	36.211	0.003	0.003	0.000	0.000	0.000
255	A	266	PHE	0	-0.021	0.017	33.657	0.003	0.003	0.000	0.000	0.000
256	A	267	SER	0	0.021	0.007	31.678	0.006	0.006	0.000	0.000	0.000
257	A	268	ILE	0	-0.083	-0.040	29.311	0.012	0.012	0.000	0.000	0.000
258	A	269	VAL	0	-0.004	-0.021	29.472	0.011	0.011	0.000	0.000	0.000
259	A	270	GLU	-1	-0.808	-0.896	31.473	0.176	0.176	0.000	0.000	0.000
260	A	271	SER	0	0.011	-0.007	26.696	0.009	0.009	0.000	0.000	0.000
261	A	272	ARG	1	0.772	0.914	25.017	-0.176	-0.176	0.000	0.000	0.000
262	A	273	TYR	0	-0.025	0.004	28.081	0.000	0.000	0.000	0.000	0.000
263	A	274	ARG	1	0.868	0.959	27.086	-0.222	-0.222	0.000	0.000	0.000
264	A	275	GLY	0	-0.024	-0.031	24.699	0.028	0.028	0.000	0.000	0.000
265	A	276	ASP	-1	-0.957	-0.998	25.453	0.153	0.153	0.000	0.000	0.000
266	A	277	LEU	0	0.083	0.068	28.250	-0.003	-0.003	0.000	0.000	0.000
267	A	278	ALA	0	0.071	0.021	30.833	-0.007	-0.007	0.000	0.000	0.000
268	A	279	TYR	0	0.022	0.030	26.702	-0.007	-0.007	0.000	0.000	0.000
269	A	280	PHE	0	0.044	0.021	24.540	-0.006	-0.006	0.000	0.000	0.000
270	A	281	VAL	0	-0.013	-0.021	30.141	-0.008	-0.008	0.000	0.000	0.000
271	A	282	GLU	-1	-0.960	-0.999	32.860	0.088	0.088	0.000	0.000	0.000
272	A	283	SER	0	0.003	-0.020	30.179	-0.009	-0.009	0.000	0.000	0.000
273	A	284	VAL	0	-0.084	-0.015	31.669	-0.004	-0.004	0.000	0.000	0.000
274	A	285	ARG	1	0.959	0.962	32.740	-0.081	-0.081	0.000	0.000	0.000
275	A	286	LYS	1	0.906	0.971	33.018	-0.078	-0.078	0.000	0.000	0.000
276	A	287	ILE	0	-0.017	0.005	32.993	-0.002	-0.002	0.000	0.000	0.000
277	A	288	GLU	-1	-0.782	-0.849	35.438	0.044	0.044	0.000	0.000	0.000
278	A	289	GLU	-1	-1.018	-0.987	36.741	0.044	0.044	0.000	0.000	0.000
279	A	290	LEU	0	-0.048	-0.024	32.288	0.000	0.000	0.000	0.000	0.000
280	A	291	GLU	-1	-0.958	-0.968	36.357	0.015	0.015	0.000	0.000	0.000
281	A	292	ASP	-1	-0.912	-0.982	36.212	0.007	0.007	0.000	0.000	0.000
282	A	293	GLY	0	-0.033	-0.049	34.965	-0.001	-0.001	0.000	0.000	0.000
283	A	294	ASP	-1	-0.836	-0.908	32.651	0.016	0.016	0.000	0.000	0.000
284	A	295	THR	0	-0.022	-0.035	27.534	-0.002	-0.002	0.000	0.000	0.000
285	A	296	VAL	0	-0.016	-0.007	26.540	0.009	0.009	0.000	0.000	0.000
286	A	297	VAL	0	0.044	0.009	20.960	-0.005	-0.005	0.000	0.000	0.000
287	A	298	ILE	0	-0.034	0.005	21.909	0.018	0.018	0.000	0.000	0.000
288	A	299	MET	0	0.022	0.016	15.675	-0.004	-0.004	0.000	0.000	0.000
289	A	300	GLU	-1	-0.791	-0.905	16.800	0.107	0.107	0.000	0.000	0.000
290	A	301	GLY	0	0.040	0.015	14.036	0.026	0.026	0.000	0.000	0.000
291	A	302	CYS	0	-0.076	-0.049	10.352	-0.019	-0.019	0.000	0.000	0.000
292	A	303	THR	0	0.020	0.008	13.052	0.040	0.040	0.000	0.000	0.000
293	A	304	HIS	0	-0.016	0.004	15.553	-0.070	-0.070	0.000	0.000	0.000
294	A	305	ARG	1	0.882	0.927	17.030	-0.048	-0.048	0.000	0.000	0.000
295	A	306	PRO	0	0.014	0.012	20.715	-0.016	-0.016	0.000	0.000	0.000
296	A	307	LEU	0	-0.005	-0.006	23.953	-0.007	-0.007	0.000	0.000	0.000
297	A	308	THR	0	-0.011	-0.001	26.102	-0.006	-0.006	0.000	0.000	0.000
298	A	309	GLU	-1	-0.834	-0.955	27.357	0.033	0.033	0.000	0.000	0.000
299	A	310	ASP	-1	-0.847	-0.920	22.630	0.108	0.108	0.000	0.000	0.000
300	A	311	ILE	0	0.017	-0.012	24.932	-0.007	-0.007	0.000	0.000	0.000
301	A	312	GLY	0	0.069	0.024	23.226	-0.005	-0.005	0.000	0.000	0.000
302	A	313	ARG	1	0.881	0.953	18.124	-0.013	-0.013	0.000	0.000	0.000
303	A	314	VAL	0	-0.008	0.004	24.899	-0.013	-0.013	0.000	0.000	0.000
304	A	315	LYS	1	0.845	0.945	28.479	-0.062	-0.062	0.000	0.000	0.000
305	A	316	ILE	0	0.029	0.024	26.213	-0.003	-0.003	0.000	0.000	0.000
306	A	317	PRO	0	0.020	0.016	27.213	-0.003	-0.003	0.000	0.000	0.000
307	A	318	ARG	1	0.929	0.956	29.904	-0.032	-0.032	0.000	0.000	0.000
308	A	319	TRP	0	-0.084	-0.058	31.953	0.000	0.000	0.000	0.000	0.000
309	A	320	LEU	0	0.046	0.022	30.192	0.001	0.001	0.000	0.000	0.000
310	A	321	VAL	0	0.010	0.024	33.599	-0.002	-0.002	0.000	0.000	0.000
311	A	322	ASN	0	-0.056	-0.031	35.765	-0.003	-0.003	0.000	0.000	0.000
312	A	323	HIS	0	-0.078	-0.038	36.855	0.000	0.000	0.000	0.000	0.000
313	A	324	THR	0	-0.055	-0.024	36.581	0.001	0.001	0.000	0.000	0.000
314	A	325	GLY	0	0.060	0.040	38.813	-0.002	-0.002	0.000	0.000	0.000
315	A	326	ALA	0	-0.022	-0.028	37.034	0.000	0.000	0.000	0.000	0.000
316	A	327	GLN	0	-0.012	0.016	36.628	0.001	0.001	0.000	0.000	0.000
317	A	328	LEU	0	0.029	0.057	32.041	-0.001	-0.001	0.000	0.000	0.000
318	A	329	ASN	0	-0.069	-0.021	29.153	-0.008	-0.008	0.000	0.000	0.000
319	A	330	PHE	0	0.012	0.011	26.118	0.008	0.008	0.000	0.000	0.000
320	A	331	LYS	1	0.978	0.987	19.814	0.045	0.045	0.000	0.000	0.000
321	A	332	VAL	0	-0.052	-0.018	19.126	0.015	0.015	0.000	0.000	0.000
322	A	333	ILE	0	-0.008	0.004	15.256	-0.022	-0.022	0.000	0.000	0.000
323	A	334	ALA	0	-0.040	-0.013	13.897	0.038	0.038	0.000	0.000	0.000
324	A	335	GLY	0	0.019	-0.002	10.212	-0.054	-0.054	0.000	0.000	0.000
325	A	336	LYS	1	0.896	0.948	5.266	-2.491	-2.491	0.000	0.000	0.000
326	A	337	ASP	-1	-0.915	-0.948	8.085	0.966	0.966	0.000	0.000	0.000
327	A	338	PHE	0	-0.040	-0.019	10.890	-0.066	-0.066	0.000	0.000	0.000
328	A	339	PRO	0	0.076	0.022	13.228	0.001	0.001	0.000	0.000	0.000
329	A	340	ASP	-1	-0.907	-0.962	14.024	0.008	0.008	0.000	0.000	0.000
330	A	341	LEU	0	-0.031	-0.026	16.498	-0.007	-0.007	0.000	0.000	0.000
331	A	342	GLU	-1	-0.968	-0.985	19.541	-0.061	-0.061	0.000	0.000	0.000
332	A	343	GLU	-1	-0.881	-0.936	18.196	-0.046	-0.046	0.000	0.000	0.000
333	A	344	ILE	0	-0.053	-0.030	19.471	0.011	0.011	0.000	0.000	0.000
334	A	345	GLU	-1	-0.843	-0.921	22.156	0.010	0.010	0.000	0.000	0.000
335	A	346	ASN	0	-0.078	-0.029	24.865	-0.005	-0.005	0.000	0.000	0.000
336	A	347	ALA	0	0.038	0.029	25.521	-0.006	-0.006	0.000	0.000	0.000
337	A	348	LYS	1	0.919	0.964	27.513	-0.015	-0.015	0.000	0.000	0.000
338	A	349	LEU	0	0.023	0.007	27.929	0.008	0.008	0.000	0.000	0.000
339	A	350	ILE	0	-0.006	0.010	21.867	-0.001	-0.001	0.000	0.000	0.000
340	A	351	ILE	0	-0.009	-0.009	24.286	0.013	0.013	0.000	0.000	0.000
341	A	352	HIS	0	0.045	0.000	17.781	0.023	0.023	0.000	0.000	0.000
342	A	353	CYS	0	-0.074	-0.026	16.268	0.023	0.023	0.000	0.000	0.000
343	A	354	GLY	0	-0.013	-0.028	20.526	0.018	0.018	0.000	0.000	0.000
344	A	355	GLY	0	-0.008	-0.011	20.813	0.018	0.018	0.000	0.000	0.000
345	A	357	ILE	0	0.014	0.024	14.931	0.063	0.063	0.000	0.000	0.000
346	A	358	LEU	0	0.048	0.013	17.584	-0.038	-0.038	0.000	0.000	0.000
347	A	359	ASN	0	0.016	0.019	17.534	-0.085	-0.085	0.000	0.000	0.000
348	A	360	ARG	1	1.000	0.983	19.841	-0.219	-0.219	0.000	0.000	0.000
349	A	361	SER	0	0.087	0.048	20.514	-0.008	-0.008	0.000	0.000	0.000
350	A	362	ALA	0	-0.057	-0.046	16.191	-0.001	-0.001	0.000	0.000	0.000
351	A	363	MET	0	-0.009	0.012	17.962	0.003	0.003	0.000	0.000	0.000
352	A	364	MET	0	-0.004	0.003	20.369	-0.027	-0.027	0.000	0.000	0.000
353	A	365	ARG	1	0.857	0.954	15.013	-0.452	-0.452	0.000	0.000	0.000
354	A	366	ARG	1	0.865	0.911	12.881	-0.478	-0.478	0.000	0.000	0.000
355	A	367	VAL	0	0.040	0.032	19.835	-0.025	-0.025	0.000	0.000	0.000
356	A	368	ARG	1	0.968	0.968	22.142	-0.261	-0.261	0.000	0.000	0.000
357	A	369	MET	0	-0.038	-0.003	16.216	-0.019	-0.019	0.000	0.000	0.000
358	A	370	ALA	0	0.036	0.014	22.309	-0.018	-0.018	0.000	0.000	0.000
359	A	371	LYS	1	0.989	1.004	24.166	-0.153	-0.153	0.000	0.000	0.000
360	A	372	ARG	1	0.773	0.905	23.111	-0.175	-0.175	0.000	0.000	0.000
361	A	373	LEU	0	-0.055	-0.025	22.226	-0.010	-0.010	0.000	0.000	0.000
362	A	374	GLY	0	-0.025	-0.008	26.557	-0.010	-0.010	0.000	0.000	0.000
363	A	375	ILE	0	-0.033	-0.005	24.326	-0.006	-0.006	0.000	0.000	0.000
364	A	376	PRO	0	0.003	0.014	27.141	0.014	0.014	0.000	0.000	0.000
365	A	377	MET	0	0.013	-0.004	20.896	0.008	0.008	0.000	0.000	0.000
366	A	378	THR	0	0.051	0.018	25.975	0.004	0.004	0.000	0.000	0.000
367	A	379	ASN	0	0.028	0.005	24.400	-0.003	-0.003	0.000	0.000	0.000
368	A	380	TYR	0	0.022	0.031	21.306	-0.009	-0.009	0.000	0.000	0.000
369	A	381	GLY	0	-0.029	-0.018	26.583	-0.009	-0.009	0.000	0.000	0.000
370	A	382	VAL	0	0.046	0.018	28.747	-0.010	-0.010	0.000	0.000	0.000
371	A	383	THR	0	0.025	0.005	28.657	-0.011	-0.011	0.000	0.000	0.000
372	A	384	ILE	0	-0.022	-0.020	28.576	-0.009	-0.009	0.000	0.000	0.000
373	A	385	SER	0	-0.010	0.001	32.404	-0.008	-0.008	0.000	0.000	0.000
374	A	386	TYR	0	0.003	-0.098	34.177	-0.003	-0.003	0.000	0.000	0.000
375	A	387	LEU	0	-0.053	0.006	32.863	-0.004	-0.004	0.000	0.000	0.000
376	A	388	HIS	1	0.740	0.859	35.794	-0.075	-0.075	0.000	0.000	0.000
377	A	389	GLY	0	0.115	0.028	38.405	-0.005	-0.005	0.000	0.000	0.000
378	A	390	VAL	0	-0.064	0.022	34.897	0.003	0.003	0.000	0.000	0.000
379	A	391	LEU	0	-0.025	-0.027	37.961	0.004	0.004	0.000	0.000	0.000
380	A	392	GLU	-1	-0.821	-0.908	41.113	0.074	0.074	0.000	0.000	0.000
381	A	393	ARG	1	0.888	1.018	36.692	-0.096	-0.096	0.000	0.000	0.000
382	A	394	ALA	0	-0.043	-0.079	39.199	0.005	0.005	0.000	0.000	0.000
383	A	395	ILE	0	0.100	0.034	39.634	0.005	0.005	0.000	0.000	0.000
384	A	396	ARG	1	0.788	0.939	35.611	-0.118	-0.118	0.000	0.000	0.000
385	A	397	PRO	0	-0.056	-0.033	39.675	0.001	0.001	0.000	0.000	0.000
386	A	398	PHE	0	0.037	0.038	36.833	-0.001	-0.001	0.000	0.000	0.000

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