FMO DATABASE

FMODB ID: QVR9Y

Calculation Name: 3KH8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3KH8

Chain ID: A

ChEMBL ID:

UniProt ID: E3T2G3

Base Structure: X-ray

Registration Date: 2023-09-24

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	295
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4172027.796393
FMO2-HF: Nuclear repulsion	4058053.511149
FMO2-HF: Total energy	-113974.285244
FMO2-MP2: Total energy	-114306.458957

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:3:VAL)

Summations of interaction energy for fragment #1(A:3:VAL)

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.
-2.2	1.437	0.292	-1.179	-2.747	0.001

Interaction energy analysis for fragmet #1(A:3:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.033 / 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	5	VAL	0	0.068	0.025	3.830	-0.676	0.848	-0.006	-0.566	-0.951	0.001
4	A	6	ASP	-1	-0.827	-0.905	6.058	-0.014	-0.014	0.000	0.000	0.000	0.000
5	A	7	LYS	1	0.865	0.936	6.303	-1.705	-1.705	0.000	0.000	0.000	0.000
6	A	8	ILE	0	-0.002	0.011	3.407	-0.308	-0.083	0.004	-0.050	-0.179	0.000
7	A	9	LEU	0	-0.046	-0.027	7.569	0.015	0.015	0.000	0.000	0.000	0.000
8	A	10	ASN	0	-0.030	-0.015	10.527	-0.043	-0.043	0.000	0.000	0.000	0.000
9	A	11	SER	0	-0.005	0.016	10.336	0.059	0.059	0.000	0.000	0.000	0.000
10	A	12	PRO	0	-0.028	-0.016	12.293	-0.071	-0.071	0.000	0.000	0.000	0.000
11	A	13	GLU	-1	-0.946	-0.972	15.875	0.039	0.039	0.000	0.000	0.000	0.000
12	A	14	ALA	0	0.014	0.017	17.978	0.017	0.017	0.000	0.000	0.000	0.000
13	A	15	THR	0	-0.025	-0.027	19.588	-0.023	-0.023	0.000	0.000	0.000	0.000
14	A	16	TYR	0	-0.009	-0.007	22.057	0.006	0.006	0.000	0.000	0.000	0.000
15	A	17	THR	0	0.044	0.026	25.518	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	18	ALA	0	-0.025	-0.010	28.320	0.002	0.002	0.000	0.000	0.000	0.000
17	A	19	THR	0	0.016	0.011	30.136	0.000	0.000	0.000	0.000	0.000	0.000
18	A	20	TYR	0	-0.049	-0.007	33.673	0.000	0.000	0.000	0.000	0.000	0.000
19	A	21	ASN	0	0.039	0.002	35.753	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	22	GLN	0	0.084	0.021	39.200	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	23	ARG	1	0.980	0.995	41.250	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	24	ASP	-1	-0.788	-0.902	35.974	0.006	0.006	0.000	0.000	0.000	0.000
23	A	25	LEU	0	-0.051	-0.014	36.783	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	26	LEU	0	0.021	0.026	38.746	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	27	MET	0	-0.049	-0.027	37.151	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	28	TYR	0	0.030	0.013	31.928	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	29	ALA	0	0.003	0.007	36.602	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	30	VAL	0	0.033	0.011	39.302	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	31	GLY	0	-0.003	0.008	36.510	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	32	ILE	0	-0.090	-0.050	34.086	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	33	GLY	0	-0.056	-0.030	36.758	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	34	GLU	-1	-0.818	-0.903	40.294	-0.024	-0.024	0.000	0.000	0.000	0.000
33	A	35	SER	0	-0.057	-0.043	41.925	0.002	0.002	0.000	0.000	0.000	0.000
34	A	36	ASP	-1	-0.889	-0.936	45.093	-0.016	-0.016	0.000	0.000	0.000	0.000
35	A	37	LEU	0	0.032	0.015	45.837	0.000	0.000	0.000	0.000	0.000	0.000
36	A	38	GLN	0	-0.013	0.006	44.308	0.000	0.000	0.000	0.000	0.000	0.000
37	A	39	PHE	0	-0.061	-0.060	40.817	0.000	0.000	0.000	0.000	0.000	0.000
38	A	40	THR	0	-0.068	-0.040	42.902	0.001	0.001	0.000	0.000	0.000	0.000
39	A	41	TYR	0	0.005	0.000	45.223	0.001	0.001	0.000	0.000	0.000	0.000
40	A	42	GLU	-1	-0.865	-0.939	46.756	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	43	PHE	0	-0.068	-0.031	47.743	0.001	0.001	0.000	0.000	0.000	0.000
42	A	44	ASP	-1	-0.863	-0.926	48.685	-0.012	-0.012	0.000	0.000	0.000	0.000
43	A	45	GLU	-1	-0.948	-0.982	50.054	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	46	LYS	1	0.875	0.943	47.661	0.015	0.015	0.000	0.000	0.000	0.000
45	A	47	PHE	0	-0.006	0.020	42.913	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	48	SER	0	-0.057	-0.041	41.684	0.000	0.000	0.000	0.000	0.000	0.000
47	A	49	ALA	0	0.034	0.022	37.199	0.000	0.000	0.000	0.000	0.000	0.000
48	A	50	PHE	0	0.005	-0.004	35.207	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	51	PRO	0	0.027	0.008	35.529	0.001	0.001	0.000	0.000	0.000	0.000
50	A	52	LEU	0	-0.027	-0.011	29.420	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	53	TYR	0	0.043	0.011	30.778	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	54	PRO	0	0.056	0.014	29.353	0.002	0.002	0.000	0.000	0.000	0.000
53	A	55	VAL	0	-0.040	-0.020	26.341	0.001	0.001	0.000	0.000	0.000	0.000
54	A	56	CYS	0	-0.043	-0.022	26.109	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	57	LEU	0	0.011	0.016	27.868	0.005	0.005	0.000	0.000	0.000	0.000
56	A	58	PRO	0	-0.024	-0.010	22.482	0.007	0.007	0.000	0.000	0.000	0.000
57	A	59	PHE	0	-0.045	-0.016	23.157	0.005	0.005	0.000	0.000	0.000	0.000
58	A	60	LYS	1	0.803	0.883	25.520	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	61	GLY	0	0.055	0.034	27.675	0.006	0.006	0.000	0.000	0.000	0.000
60	A	62	GLN	0	-0.022	-0.042	28.310	0.000	0.000	0.000	0.000	0.000	0.000
61	A	63	SER	0	-0.002	0.025	30.920	0.000	0.000	0.000	0.000	0.000	0.000
62	A	64	GLN	0	-0.016	-0.016	32.549	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	65	ASP	-1	-0.870	-0.915	34.255	0.023	0.023	0.000	0.000	0.000	0.000
64	A	66	VAL	0	-0.064	-0.048	31.541	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	67	VAL	0	-0.020	-0.001	26.617	0.005	0.005	0.000	0.000	0.000	0.000
66	A	68	PRO	0	-0.030	-0.025	27.035	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	69	PHE	0	-0.016	0.021	20.838	0.002	0.002	0.000	0.000	0.000	0.000
68	A	70	PRO	0	-0.050	-0.036	19.133	0.001	0.001	0.000	0.000	0.000	0.000
69	A	71	PRO	0	0.090	0.025	21.883	0.009	0.009	0.000	0.000	0.000	0.000
70	A	72	GLU	-1	-0.897	-0.951	20.939	0.087	0.087	0.000	0.000	0.000	0.000
71	A	73	THR	0	-0.043	-0.030	19.945	0.008	0.008	0.000	0.000	0.000	0.000
72	A	74	ILE	0	-0.087	-0.031	18.198	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	75	SER	0	-0.047	-0.014	16.541	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	76	ALA	0	0.015	0.021	15.011	0.020	0.020	0.000	0.000	0.000	0.000
75	A	77	ALA	0	-0.001	0.002	9.548	-0.038	-0.038	0.000	0.000	0.000	0.000
76	A	78	PRO	0	-0.014	0.000	7.881	0.054	0.054	0.000	0.000	0.000	0.000
77	A	79	ASP	-1	-0.859	-0.917	8.008	1.401	1.401	0.000	0.000	0.000	0.000
78	A	80	GLY	0	0.011	-0.026	5.709	-0.253	-0.253	0.000	0.000	0.000	0.000
79	A	81	MET	0	-0.042	-0.015	3.735	0.358	0.609	0.003	-0.109	-0.145	-0.001
80	A	82	PRO	0	-0.016	-0.026	2.768	-0.258	0.568	0.189	-0.293	-0.721	0.001
81	A	83	SER	0	0.029	0.011	4.981	0.073	0.079	-0.001	-0.002	-0.003	0.000
82	A	84	PHE	0	-0.046	-0.018	8.495	-0.016	-0.016	0.000	0.000	0.000	0.000
83	A	85	ASN	0	0.086	0.047	10.598	-0.025	-0.025	0.000	0.000	0.000	0.000
84	A	86	PRO	0	0.052	-0.006	14.041	-0.039	-0.039	0.000	0.000	0.000	0.000
85	A	87	ALA	0	0.012	0.029	15.832	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	88	MET	0	-0.035	-0.025	13.366	0.002	0.002	0.000	0.000	0.000	0.000
87	A	89	ILE	0	-0.009	0.018	12.216	-0.042	-0.042	0.000	0.000	0.000	0.000
88	A	90	LEU	0	-0.019	-0.010	15.104	0.028	0.028	0.000	0.000	0.000	0.000
89	A	91	HIS	1	0.898	0.955	17.171	0.074	0.074	0.000	0.000	0.000	0.000
90	A	92	GLY	0	0.037	0.014	18.414	0.009	0.009	0.000	0.000	0.000	0.000
91	A	93	GLU	-1	-0.964	-0.982	19.499	-0.190	-0.190	0.000	0.000	0.000	0.000
92	A	94	GLN	0	0.011	0.002	20.708	0.001	0.001	0.000	0.000	0.000	0.000
93	A	95	SER	0	0.001	0.002	23.027	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	96	VAL	0	-0.018	-0.016	24.657	0.003	0.003	0.000	0.000	0.000	0.000
95	A	97	GLU	-1	-0.941	-0.968	27.425	-0.059	-0.059	0.000	0.000	0.000	0.000
96	A	98	ILE	0	0.006	-0.003	29.288	0.004	0.004	0.000	0.000	0.000	0.000
97	A	99	LEU	0	-0.060	-0.022	29.519	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	100	ARG	1	0.824	0.886	33.644	0.009	0.009	0.000	0.000	0.000	0.000
99	A	101	PRO	0	-0.009	0.000	35.293	0.000	0.000	0.000	0.000	0.000	0.000
100	A	102	LEU	0	-0.025	-0.009	33.100	0.002	0.002	0.000	0.000	0.000	0.000
101	A	103	ASP	-1	-0.792	-0.873	37.121	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	104	PRO	0	0.035	0.024	39.839	0.001	0.001	0.000	0.000	0.000	0.000
103	A	105	SER	0	-0.042	-0.033	41.863	0.001	0.001	0.000	0.000	0.000	0.000
104	A	106	GLY	0	-0.020	-0.015	39.396	0.002	0.002	0.000	0.000	0.000	0.000
105	A	107	GLY	0	0.025	0.010	37.406	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	108	THR	0	-0.040	-0.028	33.683	0.002	0.002	0.000	0.000	0.000	0.000
107	A	109	LEU	0	-0.034	-0.013	30.828	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	110	THR	0	0.025	0.011	27.337	0.007	0.007	0.000	0.000	0.000	0.000
109	A	111	GLY	0	-0.008	-0.012	25.426	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	112	LYS	1	0.907	0.968	22.545	-0.024	-0.024	0.000	0.000	0.000	0.000
111	A	113	THR	0	-0.013	-0.006	18.009	-0.020	-0.020	0.000	0.000	0.000	0.000
112	A	114	LYS	1	0.979	0.983	14.401	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	115	VAL	0	0.014	0.015	9.947	-0.030	-0.030	0.000	0.000	0.000	0.000
114	A	116	ILE	0	-0.047	-0.027	13.237	0.003	0.003	0.000	0.000	0.000	0.000
115	A	117	SER	0	-0.042	-0.044	12.583	-0.016	-0.016	0.000	0.000	0.000	0.000
116	A	118	PHE	0	0.017	0.010	4.774	-0.019	0.055	-0.001	-0.003	-0.070	0.000
117	A	119	TYR	0	-0.012	-0.026	8.703	-0.147	-0.147	0.000	0.000	0.000	0.000
118	A	120	ASP	-1	-0.698	-0.851	8.042	-0.728	-0.728	0.000	0.000	0.000	0.000
119	A	121	LYS	1	0.867	0.916	9.885	0.418	0.418	0.000	0.000	0.000	0.000
120	A	122	GLY	0	0.007	0.016	11.576	0.071	0.071	0.000	0.000	0.000	0.000
121	A	123	LYS	1	0.936	0.948	12.772	0.227	0.227	0.000	0.000	0.000	0.000
122	A	124	GLY	0	0.000	-0.014	11.557	0.044	0.044	0.000	0.000	0.000	0.000
123	A	125	THR	0	0.012	0.042	7.828	-0.118	-0.118	0.000	0.000	0.000	0.000
124	A	126	LEU	0	-0.071	-0.027	10.209	0.092	0.092	0.000	0.000	0.000	0.000
125	A	127	MET	0	0.026	0.023	9.887	-0.070	-0.070	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.797	-0.878	11.636	-0.159	-0.159	0.000	0.000	0.000	0.000
127	A	129	THR	0	0.019	0.005	14.058	0.006	0.006	0.000	0.000	0.000	0.000
128	A	130	GLN	0	-0.006	-0.010	15.871	-0.012	-0.012	0.000	0.000	0.000	0.000
129	A	131	THR	0	0.007	-0.003	19.022	0.018	0.018	0.000	0.000	0.000	0.000
130	A	132	GLN	0	-0.038	-0.018	21.847	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	133	PHE	0	0.037	0.018	24.876	0.008	0.008	0.000	0.000	0.000	0.000
132	A	134	GLU	-1	-0.883	-0.941	28.064	0.005	0.005	0.000	0.000	0.000	0.000
133	A	135	ASP	-1	-0.738	-0.859	30.944	0.005	0.005	0.000	0.000	0.000	0.000
134	A	136	GLY	0	-0.006	-0.008	34.145	0.000	0.000	0.000	0.000	0.000	0.000
135	A	137	ASN	0	-0.049	-0.018	36.570	0.000	0.000	0.000	0.000	0.000	0.000
136	A	138	GLY	0	0.017	0.021	33.800	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	139	PRO	0	-0.011	-0.019	30.095	0.001	0.001	0.000	0.000	0.000	0.000
138	A	140	VAL	0	-0.016	-0.009	30.992	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	141	ALA	0	0.021	0.009	29.202	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	142	LYS	1	0.945	0.993	23.017	0.078	0.078	0.000	0.000	0.000	0.000
141	A	143	LEU	0	-0.026	-0.010	23.172	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	144	ILE	0	-0.016	-0.010	18.539	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	145	SER	0	-0.019	0.004	18.415	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	146	GLY	0	0.047	0.016	16.312	-0.015	-0.015	0.000	0.000	0.000	0.000
145	A	147	SER	0	-0.017	-0.016	13.555	0.033	0.033	0.000	0.000	0.000	0.000
146	A	148	PHE	0	-0.019	-0.015	13.559	-0.053	-0.053	0.000	0.000	0.000	0.000
147	A	149	ILE	0	0.047	0.015	8.682	0.044	0.044	0.000	0.000	0.000	0.000
148	A	150	ARG	1	0.904	0.962	11.365	0.084	0.084	0.000	0.000	0.000	0.000
149	A	151	GLY	0	0.019	0.003	11.962	0.023	0.023	0.000	0.000	0.000	0.000
150	A	152	LEU	0	-0.004	-0.006	5.112	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	153	THR	0	-0.039	0.010	7.505	-0.046	-0.046	0.000	0.000	0.000	0.000
152	A	154	GLY	0	0.017	0.008	5.538	-0.093	-0.093	0.000	0.000	0.000	0.000
153	A	155	TYR	0	-0.096	-0.062	2.888	-0.831	-0.179	0.105	-0.149	-0.608	0.000
154	A	156	GLU	-1	-0.899	-0.941	4.901	-0.515	-0.436	-0.001	-0.007	-0.070	0.000
155	A	157	GLY	0	-0.031	-0.018	6.844	-0.273	-0.273	0.000	0.000	0.000	0.000
156	A	158	LYS	1	0.877	0.928	9.010	0.622	0.622	0.000	0.000	0.000	0.000
157	A	159	GLY	0	0.051	0.011	11.083	-0.031	-0.031	0.000	0.000	0.000	0.000
158	A	160	ARG	1	0.828	0.924	13.775	0.202	0.202	0.000	0.000	0.000	0.000
159	A	161	LYS	1	1.002	0.998	17.472	0.147	0.147	0.000	0.000	0.000	0.000
160	A	162	LEU	0	-0.035	-0.014	16.805	0.019	0.019	0.000	0.000	0.000	0.000
161	A	163	PRO	0	0.012	0.014	20.603	0.007	0.007	0.000	0.000	0.000	0.000
162	A	164	ALA	0	0.031	0.016	23.561	-0.011	-0.011	0.000	0.000	0.000	0.000
163	A	165	ARG	1	0.964	0.977	21.173	0.176	0.176	0.000	0.000	0.000	0.000
164	A	166	VAL	0	0.009	0.017	25.599	0.005	0.005	0.000	0.000	0.000	0.000
165	A	167	GLN	0	-0.068	-0.035	28.556	0.000	0.000	0.000	0.000	0.000	0.000
166	A	168	ILE	0	-0.001	0.013	31.026	0.004	0.004	0.000	0.000	0.000	0.000
167	A	169	PRO	0	0.011	0.011	33.346	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	170	LYS	1	0.949	0.962	33.804	0.082	0.082	0.000	0.000	0.000	0.000
169	A	171	ARG	1	0.809	0.896	38.609	0.055	0.055	0.000	0.000	0.000	0.000
170	A	172	GLN	0	0.057	0.024	40.852	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	173	PRO	0	-0.041	-0.023	40.121	0.000	0.000	0.000	0.000	0.000	0.000
172	A	174	ASP	-1	-0.762	-0.835	42.019	-0.045	-0.045	0.000	0.000	0.000	0.000
173	A	175	PHE	0	-0.006	-0.007	42.854	0.003	0.003	0.000	0.000	0.000	0.000
174	A	176	ASN	0	-0.048	-0.037	42.241	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	177	ASP	-1	-0.833	-0.908	41.613	-0.030	-0.030	0.000	0.000	0.000	0.000
176	A	178	GLU	-1	-0.924	-0.969	41.539	-0.035	-0.035	0.000	0.000	0.000	0.000
177	A	179	PHE	0	0.057	0.036	39.198	0.002	0.002	0.000	0.000	0.000	0.000
178	A	180	LYS	1	0.904	0.968	40.570	0.022	0.022	0.000	0.000	0.000	0.000
179	A	181	THR	0	0.002	-0.010	36.738	0.002	0.002	0.000	0.000	0.000	0.000
180	A	182	SER	0	0.021	0.003	40.020	0.001	0.001	0.000	0.000	0.000	0.000
181	A	183	PRO	0	0.035	-0.004	39.163	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	184	HIS	0	0.015	0.003	38.647	0.000	0.000	0.000	0.000	0.000	0.000
183	A	185	GLN	0	0.006	-0.004	36.448	0.001	0.001	0.000	0.000	0.000	0.000
184	A	186	ALA	0	0.032	0.010	32.585	0.000	0.000	0.000	0.000	0.000	0.000
185	A	187	GLN	0	-0.024	-0.023	33.948	0.002	0.002	0.000	0.000	0.000	0.000
186	A	188	VAL	0	0.038	0.029	36.377	0.003	0.003	0.000	0.000	0.000	0.000
187	A	189	TYR	0	0.035	-0.003	29.012	0.000	0.000	0.000	0.000	0.000	0.000
188	A	190	ARG	1	0.886	0.946	30.742	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	191	LEU	0	-0.012	0.001	31.788	0.003	0.003	0.000	0.000	0.000	0.000
190	A	192	SER	0	-0.003	0.003	32.484	0.002	0.002	0.000	0.000	0.000	0.000
191	A	193	GLY	0	0.004	-0.004	29.214	0.000	0.000	0.000	0.000	0.000	0.000
192	A	194	ASP	-1	-0.882	-0.936	25.441	-0.015	-0.015	0.000	0.000	0.000	0.000
193	A	195	TYR	0	0.056	0.018	27.596	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	196	ASN	0	-0.005	0.008	22.716	0.006	0.006	0.000	0.000	0.000	0.000
195	A	197	SER	0	0.069	0.026	26.291	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	198	LEU	0	0.036	0.024	23.685	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	199	HIS	1	0.793	0.875	25.562	0.028	0.028	0.000	0.000	0.000	0.000
198	A	200	ILE	0	-0.055	-0.028	29.967	0.000	0.000	0.000	0.000	0.000	0.000
199	A	201	ASP	-1	-0.807	-0.903	30.740	0.002	0.002	0.000	0.000	0.000	0.000
200	A	202	PRO	0	-0.011	-0.028	31.401	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	203	GLU	-1	-0.899	-0.937	32.386	-0.010	-0.010	0.000	0.000	0.000	0.000
202	A	204	ILE	0	-0.012	0.001	26.347	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	205	ALA	0	-0.048	-0.025	27.442	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	206	LYS	1	0.950	0.960	28.754	0.010	0.010	0.000	0.000	0.000	0.000
205	A	207	SER	0	-0.023	0.009	25.596	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	208	VAL	0	-0.078	-0.033	23.029	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	209	GLY	0	0.001	0.008	25.437	-0.009	-0.009	0.000	0.000	0.000	0.000
208	A	210	PHE	0	-0.048	-0.014	25.421	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	211	LYS	1	0.967	0.981	30.340	0.041	0.041	0.000	0.000	0.000	0.000
210	A	212	GLN	0	-0.037	-0.026	33.128	0.003	0.003	0.000	0.000	0.000	0.000
211	A	213	PRO	0	0.056	0.029	30.999	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	214	ILE	0	0.006	0.018	25.921	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	215	LEU	0	0.031	0.008	30.299	0.004	0.004	0.000	0.000	0.000	0.000
214	A	216	HIS	0	-0.071	-0.026	27.755	-0.009	-0.009	0.000	0.000	0.000	0.000
215	A	217	GLY	0	0.051	0.014	26.245	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	218	LEU	0	0.022	-0.006	24.495	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	219	CYS	0	-0.008	0.034	28.024	0.002	0.002	0.000	0.000	0.000	0.000
218	A	220	SER	0	0.021	0.007	30.143	0.001	0.001	0.000	0.000	0.000	0.000
219	A	221	MET	0	-0.021	-0.001	27.112	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	222	GLY	0	0.042	0.025	30.768	0.000	0.000	0.000	0.000	0.000	0.000
221	A	223	VAL	0	0.012	0.001	33.471	0.001	0.001	0.000	0.000	0.000	0.000
222	A	224	ALA	0	0.002	0.001	33.234	0.001	0.001	0.000	0.000	0.000	0.000
223	A	225	SER	0	-0.003	-0.023	32.840	0.000	0.000	0.000	0.000	0.000	0.000
224	A	226	ARG	1	0.829	0.918	35.419	0.028	0.028	0.000	0.000	0.000	0.000
225	A	227	ALA	0	0.007	0.019	38.595	0.001	0.001	0.000	0.000	0.000	0.000
226	A	228	LEU	0	-0.016	-0.020	34.763	0.001	0.001	0.000	0.000	0.000	0.000
227	A	229	PHE	0	0.003	-0.012	38.979	0.000	0.000	0.000	0.000	0.000	0.000
228	A	230	LYS	1	0.972	0.990	40.469	0.027	0.027	0.000	0.000	0.000	0.000
229	A	231	GLN	0	-0.044	-0.009	42.410	0.002	0.002	0.000	0.000	0.000	0.000
230	A	232	PHE	0	-0.031	-0.033	40.401	0.000	0.000	0.000	0.000	0.000	0.000
231	A	233	CYS	0	-0.043	-0.005	40.339	0.000	0.000	0.000	0.000	0.000	0.000
232	A	234	GLY	0	0.004	0.009	43.122	0.001	0.001	0.000	0.000	0.000	0.000
233	A	235	GLY	0	0.022	0.012	45.722	0.001	0.001	0.000	0.000	0.000	0.000
234	A	236	ASP	-1	-0.834	-0.908	44.262	-0.019	-0.019	0.000	0.000	0.000	0.000
235	A	237	VAL	0	0.037	0.008	39.557	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	238	ALA	0	-0.014	0.003	39.279	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	239	ARG	1	0.729	0.835	39.894	0.027	0.027	0.000	0.000	0.000	0.000
238	A	240	PHE	0	0.032	0.013	32.994	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	241	LYS	1	0.910	0.971	34.863	0.032	0.032	0.000	0.000	0.000	0.000
240	A	242	SER	0	0.006	0.001	29.961	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	243	ILE	0	0.017	0.017	29.505	0.000	0.000	0.000	0.000	0.000	0.000
242	A	244	ARG	1	0.814	0.915	24.850	0.108	0.108	0.000	0.000	0.000	0.000
243	A	245	VAL	0	0.010	0.008	25.664	0.002	0.002	0.000	0.000	0.000	0.000
244	A	246	ARG	1	0.951	0.973	22.773	0.117	0.117	0.000	0.000	0.000	0.000
245	A	247	PHE	0	-0.034	-0.022	22.653	0.012	0.012	0.000	0.000	0.000	0.000
246	A	248	SER	0	-0.056	-0.028	23.641	-0.010	-0.010	0.000	0.000	0.000	0.000
247	A	249	SER	0	-0.043	-0.044	25.740	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	250	PRO	0	0.023	0.019	27.033	0.002	0.002	0.000	0.000	0.000	0.000
249	A	251	CYS	0	0.045	0.024	28.776	0.002	0.002	0.000	0.000	0.000	0.000
250	A	252	PHE	0	-0.051	-0.018	31.727	0.001	0.001	0.000	0.000	0.000	0.000
251	A	253	PRO	0	0.014	0.011	33.532	0.000	0.000	0.000	0.000	0.000	0.000
252	A	254	GLY	0	0.000	0.004	36.398	0.001	0.001	0.000	0.000	0.000	0.000
253	A	255	GLU	-1	-0.740	-0.827	35.544	-0.044	-0.044	0.000	0.000	0.000	0.000
254	A	256	THR	0	-0.026	-0.030	39.067	0.002	0.002	0.000	0.000	0.000	0.000
255	A	257	ILE	0	-0.027	-0.010	34.447	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	258	GLN	0	0.011	-0.007	38.036	0.000	0.000	0.000	0.000	0.000	0.000
257	A	259	THR	0	-0.007	-0.005	36.371	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	260	ARG	1	0.905	0.964	36.409	0.061	0.061	0.000	0.000	0.000	0.000
259	A	261	MET	0	0.018	0.001	37.312	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	262	TRP	0	-0.047	-0.033	35.848	0.001	0.001	0.000	0.000	0.000	0.000
261	A	263	GLN	0	0.004	-0.011	38.723	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	264	GLU	-1	-0.912	-0.967	36.706	-0.063	-0.063	0.000	0.000	0.000	0.000
263	A	265	GLY	0	0.003	0.015	39.886	0.000	0.000	0.000	0.000	0.000	0.000
264	A	266	SER	0	-0.045	-0.051	39.610	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	267	GLY	0	0.028	0.033	39.481	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	268	LYS	1	0.947	0.989	33.229	0.072	0.072	0.000	0.000	0.000	0.000
267	A	269	VAL	0	0.015	0.009	36.274	0.001	0.001	0.000	0.000	0.000	0.000
268	A	270	LEU	0	-0.026	-0.007	32.378	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	271	PHE	0	-0.003	-0.009	31.297	0.004	0.004	0.000	0.000	0.000	0.000
270	A	272	GLN	0	-0.029	-0.032	31.676	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	273	ALA	0	0.026	0.020	32.694	0.005	0.005	0.000	0.000	0.000	0.000
272	A	274	VAL	0	-0.030	-0.026	33.199	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	275	VAL	0	0.010	0.026	34.461	0.004	0.004	0.000	0.000	0.000	0.000
274	A	276	LYS	1	0.888	0.934	36.861	0.031	0.031	0.000	0.000	0.000	0.000
275	A	277	GLU	-1	-0.822	-0.897	40.121	-0.035	-0.035	0.000	0.000	0.000	0.000
276	A	278	ARG	1	0.739	0.820	32.950	0.052	0.052	0.000	0.000	0.000	0.000
277	A	279	GLY	0	0.005	0.024	37.534	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	280	ALA	0	-0.024	-0.001	32.554	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	281	VAL	0	0.017	0.007	29.779	0.003	0.003	0.000	0.000	0.000	0.000
280	A	282	ILE	0	-0.015	0.009	29.680	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	283	VAL	0	-0.002	0.004	28.371	-0.005	-0.005	0.000	0.000	0.000	0.000
282	A	284	ASP	-1	-0.829	-0.913	27.226	-0.094	-0.094	0.000	0.000	0.000	0.000
283	A	285	GLY	0	-0.082	-0.060	27.428	-0.005	-0.005	0.000	0.000	0.000	0.000
284	A	286	GLY	0	0.039	0.028	28.128	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	287	GLU	-1	-0.884	-0.957	29.666	-0.086	-0.086	0.000	0.000	0.000	0.000
286	A	288	PHE	0	0.001	-0.012	31.077	0.000	0.000	0.000	0.000	0.000	0.000
287	A	289	VAL	0	0.001	0.010	32.890	0.000	0.000	0.000	0.000	0.000	0.000
288	A	290	TYR	0	0.025	0.011	35.268	0.002	0.002	0.000	0.000	0.000	0.000
289	A	291	THR	0	0.005	-0.001	38.488	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	292	GLN	0	0.069	0.024	41.319	0.001	0.001	0.000	0.000	0.000	0.000
291	A	293	ASP	-1	-0.781	-0.877	44.081	-0.028	-0.028	0.000	0.000	0.000	0.000
292	A	294	ALA	0	-0.037	-0.011	47.631	0.001	0.001	0.000	0.000	0.000	0.000
293	A	295	SER	0	-0.090	-0.049	44.882	0.000	0.000	0.000	0.000	0.000	0.000
294	A	296	ALA	0	-0.028	-0.002	46.598	0.001	0.001	0.000	0.000	0.000	0.000
295	A	297	ARG	1	0.987	1.006	46.477	0.024	0.024	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:3:VAL)