FMO DATABASE

FMODB ID: KG9L3

Calculation Name: 3CL6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CL6

Chain ID: A

ChEMBL ID:

UniProt ID: Q3KFK7

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	302
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4767051.765728
FMO2-HF: Nuclear repulsion	4643972.972032
FMO2-HF: Total energy	-123078.793696
FMO2-MP2: Total energy	-123436.360269

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.
-1.551	1.603	0.174	-1.344	-1.985	0

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 : -0.038 / q_NPA : -0.022

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	5	TYR	0	-0.039	-0.036	2.893	-0.370	2.635	0.166	-1.310	-1.862
4	A	6	PRO	0	0.036	0.017	3.870	-0.010	0.139	0.008	-0.034	-0.123
5	A	7	ARG	1	0.867	0.940	7.381	0.384	0.384	0.000	0.000	0.000
6	A	8	ASP	-1	-0.775	-0.882	8.676	-0.810	-0.810	0.000	0.000	0.000
7	A	9	LEU	0	-0.087	-0.056	9.098	0.115	0.115	0.000	0.000	0.000
8	A	10	ILE	0	-0.045	-0.013	11.498	0.068	0.068	0.000	0.000	0.000
9	A	11	GLY	0	0.088	0.057	14.367	0.066	0.066	0.000	0.000	0.000
10	A	12	TYR	0	-0.030	-0.055	16.699	-0.033	-0.033	0.000	0.000	0.000
11	A	13	GLY	0	0.003	0.005	18.414	0.011	0.011	0.000	0.000	0.000
12	A	14	SER	0	-0.048	-0.030	19.304	0.018	0.018	0.000	0.000	0.000
13	A	15	ASN	0	-0.095	-0.046	22.384	0.044	0.044	0.000	0.000	0.000
14	A	16	PRO	0	0.055	0.042	24.060	-0.017	-0.017	0.000	0.000	0.000
15	A	17	PRO	0	0.005	0.016	24.344	0.015	0.015	0.000	0.000	0.000
16	A	18	HIS	0	0.065	0.029	27.345	0.006	0.006	0.000	0.000	0.000
17	A	19	PRO	0	0.043	0.045	30.546	-0.006	-0.006	0.000	0.000	0.000
18	A	20	HIS	1	0.879	0.925	31.719	0.153	0.153	0.000	0.000	0.000
19	A	21	TRP	0	0.017	0.016	30.579	0.000	0.000	0.000	0.000	0.000
20	A	22	PRO	0	0.043	0.013	36.570	0.005	0.005	0.000	0.000	0.000
21	A	23	GLY	0	-0.010	-0.006	40.090	0.002	0.002	0.000	0.000	0.000
22	A	24	LYS	1	0.895	0.944	40.498	0.088	0.088	0.000	0.000	0.000
23	A	25	ALA	0	0.006	0.025	38.268	0.002	0.002	0.000	0.000	0.000
24	A	26	ARG	1	0.901	0.950	37.488	0.074	0.074	0.000	0.000	0.000
25	A	27	ILE	0	0.000	0.010	34.322	-0.004	-0.004	0.000	0.000	0.000
26	A	28	ALA	0	-0.001	0.009	33.638	0.004	0.004	0.000	0.000	0.000
27	A	29	LEU	0	-0.012	-0.006	34.270	-0.001	-0.001	0.000	0.000	0.000
28	A	30	SER	0	0.009	0.016	32.973	-0.001	-0.001	0.000	0.000	0.000
29	A	31	PHE	0	0.038	0.004	34.576	0.001	0.001	0.000	0.000	0.000
30	A	32	VAL	0	0.014	0.008	32.553	-0.002	-0.002	0.000	0.000	0.000
31	A	33	LEU	0	-0.046	-0.022	35.884	0.005	0.005	0.000	0.000	0.000
32	A	34	ASN	0	-0.054	-0.041	33.324	-0.005	-0.005	0.000	0.000	0.000
33	A	35	TYR	0	-0.009	-0.021	36.516	0.006	0.006	0.000	0.000	0.000
34	A	36	GLU	-1	-0.726	-0.877	33.982	-0.056	-0.056	0.000	0.000	0.000
35	A	37	GLU	-1	-0.849	-0.922	37.897	-0.038	-0.038	0.000	0.000	0.000
36	A	38	GLY	0	-0.006	0.003	41.280	-0.001	-0.001	0.000	0.000	0.000
37	A	39	GLY	0	0.018	-0.007	38.395	0.000	0.000	0.000	0.000	0.000
38	A	40	GLU	-1	-0.866	-0.920	36.539	-0.030	-0.030	0.000	0.000	0.000
39	A	41	ARG	1	0.795	0.886	33.060	0.011	0.011	0.000	0.000	0.000
40	A	42	ASN	0	-0.003	-0.041	37.462	0.003	0.003	0.000	0.000	0.000
41	A	43	ILE	0	0.032	0.037	40.749	-0.001	-0.001	0.000	0.000	0.000
42	A	44	LEU	0	-0.066	-0.033	42.300	0.000	0.000	0.000	0.000	0.000
43	A	45	HIS	0	-0.121	-0.070	39.764	-0.001	-0.001	0.000	0.000	0.000
44	A	46	GLY	0	0.019	0.022	40.119	-0.002	-0.002	0.000	0.000	0.000
45	A	47	ASP	-1	-0.778	-0.860	36.245	-0.020	-0.020	0.000	0.000	0.000
46	A	48	LYS	1	0.931	0.958	32.341	-0.011	-0.011	0.000	0.000	0.000
47	A	49	GLU	-1	-0.866	-0.927	33.842	0.009	0.009	0.000	0.000	0.000
48	A	50	SER	0	-0.017	0.007	38.521	-0.004	-0.004	0.000	0.000	0.000
49	A	51	GLU	-1	-0.693	-0.847	35.298	-0.019	-0.019	0.000	0.000	0.000
50	A	52	ALA	0	-0.058	-0.042	35.585	0.003	0.003	0.000	0.000	0.000
51	A	53	PHE	0	-0.036	-0.007	29.862	0.001	0.001	0.000	0.000	0.000
52	A	54	LEU	0	-0.016	0.000	32.660	-0.003	-0.003	0.000	0.000	0.000
53	A	55	SER	0	0.063	0.028	36.427	-0.001	-0.001	0.000	0.000	0.000
54	A	56	GLU	-1	-0.754	-0.862	40.073	-0.018	-0.018	0.000	0.000	0.000
55	A	57	MET	0	-0.073	-0.012	42.072	0.002	0.002	0.000	0.000	0.000
56	A	58	VAL	0	0.050	0.013	38.958	0.001	0.001	0.000	0.000	0.000
57	A	59	SER	0	-0.038	-0.013	37.821	0.001	0.001	0.000	0.000	0.000
58	A	60	ALA	0	-0.049	-0.017	39.177	0.003	0.003	0.000	0.000	0.000
59	A	61	GLN	0	0.013	0.001	34.716	0.001	0.001	0.000	0.000	0.000
60	A	62	PRO	0	0.006	0.013	34.120	-0.002	-0.002	0.000	0.000	0.000
61	A	63	LEU	0	-0.031	-0.006	37.463	0.004	0.004	0.000	0.000	0.000
62	A	64	GLN	0	0.038	-0.011	36.336	-0.004	-0.004	0.000	0.000	0.000
63	A	65	GLY	0	0.004	-0.003	39.904	0.001	0.001	0.000	0.000	0.000
64	A	66	GLU	-1	-0.936	-0.957	42.391	0.007	0.007	0.000	0.000	0.000
65	A	67	ARG	1	0.843	0.893	43.157	0.008	0.008	0.000	0.000	0.000
66	A	68	ASN	0	0.039	0.023	42.309	0.001	0.001	0.000	0.000	0.000
67	A	69	MET	0	0.048	0.010	45.156	-0.002	-0.002	0.000	0.000	0.000
68	A	70	SER	0	0.016	0.003	46.821	-0.002	-0.002	0.000	0.000	0.000
69	A	71	MET	0	-0.008	-0.006	40.269	-0.003	-0.003	0.000	0.000	0.000
70	A	72	GLU	-1	-0.736	-0.837	43.972	-0.014	-0.014	0.000	0.000	0.000
71	A	73	SER	0	-0.001	0.014	45.436	-0.002	-0.002	0.000	0.000	0.000
72	A	74	LEU	0	-0.072	-0.047	43.998	-0.002	-0.002	0.000	0.000	0.000
73	A	75	TYR	0	0.016	-0.014	37.436	-0.004	-0.004	0.000	0.000	0.000
74	A	76	GLU	-1	-0.893	-0.958	43.682	-0.021	-0.021	0.000	0.000	0.000
75	A	77	TYR	0	-0.051	-0.022	46.497	-0.001	-0.001	0.000	0.000	0.000
76	A	78	GLY	0	0.038	0.012	43.981	-0.001	-0.001	0.000	0.000	0.000
77	A	79	SER	0	0.026	0.023	45.000	-0.001	-0.001	0.000	0.000	0.000
78	A	80	ARG	1	0.946	0.974	46.397	0.021	0.021	0.000	0.000	0.000
79	A	81	ALA	0	-0.069	-0.038	49.048	0.000	0.000	0.000	0.000	0.000
80	A	82	GLY	0	-0.044	-0.015	46.295	-0.001	-0.001	0.000	0.000	0.000
81	A	83	VAL	0	0.102	0.037	44.459	-0.002	-0.002	0.000	0.000	0.000
82	A	84	TRP	0	0.015	0.004	46.164	-0.003	-0.003	0.000	0.000	0.000
83	A	85	ARG	1	0.839	0.931	48.674	0.029	0.029	0.000	0.000	0.000
84	A	86	ILE	0	0.051	0.024	42.663	0.000	0.000	0.000	0.000	0.000
85	A	87	LEU	0	0.017	0.008	44.397	-0.002	-0.002	0.000	0.000	0.000
86	A	88	LYS	1	0.886	0.944	47.045	0.034	0.034	0.000	0.000	0.000
87	A	89	LEU	0	0.000	0.021	45.415	0.000	0.000	0.000	0.000	0.000
88	A	90	PHE	0	0.053	0.006	41.181	0.000	0.000	0.000	0.000	0.000
89	A	91	LYS	1	0.965	0.989	46.391	0.044	0.044	0.000	0.000	0.000
90	A	92	ALA	0	-0.062	-0.027	49.376	0.000	0.000	0.000	0.000	0.000
91	A	93	PHE	0	-0.035	-0.017	47.388	0.001	0.001	0.000	0.000	0.000
92	A	94	ASP	-1	-0.947	-0.972	47.927	-0.060	-0.060	0.000	0.000	0.000
93	A	95	ILE	0	-0.080	-0.018	41.936	-0.003	-0.003	0.000	0.000	0.000
94	A	96	PRO	0	-0.003	0.006	40.772	0.002	0.002	0.000	0.000	0.000
95	A	97	LEU	0	-0.003	-0.015	39.547	-0.001	-0.001	0.000	0.000	0.000
96	A	98	THR	0	0.000	0.005	33.961	-0.002	-0.002	0.000	0.000	0.000
97	A	99	ILE	0	-0.021	-0.030	36.684	0.002	0.002	0.000	0.000	0.000
98	A	100	PHE	0	0.037	0.024	29.970	-0.004	-0.004	0.000	0.000	0.000
99	A	101	ALA	0	0.016	-0.001	34.580	0.007	0.007	0.000	0.000	0.000
100	A	102	VAL	0	-0.018	0.008	34.130	-0.004	-0.004	0.000	0.000	0.000
101	A	103	ALA	0	0.021	0.021	35.914	0.004	0.004	0.000	0.000	0.000
102	A	104	MET	0	0.007	0.018	37.715	0.004	0.004	0.000	0.000	0.000
103	A	105	ALA	0	-0.033	-0.010	39.092	0.003	0.003	0.000	0.000	0.000
104	A	106	ALA	0	-0.003	-0.012	40.332	0.002	0.002	0.000	0.000	0.000
105	A	107	GLN	0	0.013	-0.002	41.716	0.000	0.000	0.000	0.000	0.000
106	A	108	ARG	1	0.860	0.931	42.642	0.033	0.033	0.000	0.000	0.000
107	A	109	HIS	0	-0.055	-0.016	45.381	0.002	0.002	0.000	0.000	0.000
108	A	110	PRO	0	0.104	0.049	46.411	-0.002	-0.002	0.000	0.000	0.000
109	A	111	ASP	-1	-0.859	-0.932	47.447	-0.039	-0.039	0.000	0.000	0.000
110	A	112	VAL	0	-0.049	-0.028	45.216	-0.001	-0.001	0.000	0.000	0.000
111	A	113	ILE	0	0.038	0.022	41.674	-0.002	-0.002	0.000	0.000	0.000
112	A	114	ARG	1	0.933	0.960	45.100	0.040	0.040	0.000	0.000	0.000
113	A	115	ALA	0	-0.069	-0.025	47.876	-0.001	-0.001	0.000	0.000	0.000
114	A	116	MET	0	-0.059	-0.025	42.576	-0.001	-0.001	0.000	0.000	0.000
115	A	117	VAL	0	0.052	0.032	43.424	-0.002	-0.002	0.000	0.000	0.000
116	A	118	ALA	0	-0.030	-0.014	45.510	-0.001	-0.001	0.000	0.000	0.000
117	A	119	ALA	0	-0.097	-0.042	46.873	0.001	0.001	0.000	0.000	0.000
118	A	120	GLY	0	0.023	0.023	45.505	-0.001	-0.001	0.000	0.000	0.000
119	A	121	HIS	0	-0.003	-0.004	41.479	-0.006	-0.006	0.000	0.000	0.000
120	A	122	GLU	-1	-0.760	-0.853	34.787	-0.111	-0.111	0.000	0.000	0.000
121	A	123	ILE	0	-0.022	-0.007	38.014	0.002	0.002	0.000	0.000	0.000
122	A	124	CYS	0	-0.045	-0.003	31.761	-0.005	-0.005	0.000	0.000	0.000
123	A	125	SER	0	0.003	-0.004	31.686	0.010	0.010	0.000	0.000	0.000
124	A	126	HIS	1	0.759	0.860	30.392	0.071	0.071	0.000	0.000	0.000
125	A	127	GLY	0	0.061	0.037	31.153	0.004	0.004	0.000	0.000	0.000
126	A	128	TYR	0	0.015	0.003	31.717	0.005	0.005	0.000	0.000	0.000
127	A	129	ARG	1	0.812	0.877	33.068	0.039	0.039	0.000	0.000	0.000
128	A	130	TRP	0	0.008	-0.006	32.186	-0.003	-0.003	0.000	0.000	0.000
129	A	131	ILE	0	-0.024	-0.022	30.223	0.008	0.008	0.000	0.000	0.000
130	A	132	ASP	-1	-0.924	-0.968	25.482	-0.031	-0.031	0.000	0.000	0.000
131	A	133	TYR	0	0.011	-0.034	25.094	0.006	0.006	0.000	0.000	0.000
132	A	134	GLN	0	-0.041	-0.012	19.468	0.005	0.005	0.000	0.000	0.000
133	A	135	TYR	0	-0.020	-0.036	21.683	0.006	0.006	0.000	0.000	0.000
134	A	136	MET	0	-0.074	0.004	24.043	0.005	0.005	0.000	0.000	0.000
135	A	137	ASP	-1	-0.823	-0.919	24.073	-0.042	-0.042	0.000	0.000	0.000
136	A	138	GLU	-1	-0.835	-0.933	20.870	-0.159	-0.159	0.000	0.000	0.000
137	A	139	ALA	0	-0.053	-0.027	24.331	-0.008	-0.008	0.000	0.000	0.000
138	A	140	GLN	0	0.033	0.024	27.794	-0.003	-0.003	0.000	0.000	0.000
139	A	141	GLU	-1	-0.821	-0.894	23.753	-0.109	-0.109	0.000	0.000	0.000
140	A	142	ARG	1	0.966	0.978	24.911	0.111	0.111	0.000	0.000	0.000
141	A	143	GLU	-1	-0.965	-0.983	28.063	-0.055	-0.055	0.000	0.000	0.000
142	A	144	HIS	0	0.048	0.031	30.286	-0.002	-0.002	0.000	0.000	0.000
143	A	145	MET	0	-0.028	-0.005	25.437	-0.001	-0.001	0.000	0.000	0.000
144	A	146	LEU	0	0.009	-0.006	30.629	0.000	0.000	0.000	0.000	0.000
145	A	147	GLU	-1	-0.885	-0.937	33.124	-0.056	-0.056	0.000	0.000	0.000
146	A	148	ALA	0	-0.052	-0.037	33.064	0.003	0.003	0.000	0.000	0.000
147	A	149	ILE	0	-0.009	0.002	31.233	0.002	0.002	0.000	0.000	0.000
148	A	150	ARG	1	0.931	0.995	35.484	0.074	0.074	0.000	0.000	0.000
149	A	151	ILE	0	0.035	0.012	38.408	0.002	0.002	0.000	0.000	0.000
150	A	152	LEU	0	-0.006	-0.007	35.645	0.002	0.002	0.000	0.000	0.000
151	A	153	THR	0	-0.039	-0.027	38.412	-0.001	-0.001	0.000	0.000	0.000
152	A	154	GLU	-1	-1.001	-0.985	40.716	-0.051	-0.051	0.000	0.000	0.000
153	A	155	LEU	0	-0.061	-0.029	42.694	0.003	0.003	0.000	0.000	0.000
154	A	156	THR	0	-0.091	-0.068	40.686	0.001	0.001	0.000	0.000	0.000
155	A	157	GLY	0	0.000	0.013	43.720	0.001	0.001	0.000	0.000	0.000
156	A	158	GLU	-1	-0.972	-0.986	40.610	-0.086	-0.086	0.000	0.000	0.000
157	A	159	ARG	1	0.764	0.874	31.380	0.128	0.128	0.000	0.000	0.000
158	A	160	PRO	0	0.012	0.018	33.900	-0.002	-0.002	0.000	0.000	0.000
159	A	161	LEU	0	0.018	-0.004	32.853	-0.006	-0.006	0.000	0.000	0.000
160	A	162	GLY	0	0.038	0.017	29.983	-0.012	-0.012	0.000	0.000	0.000
161	A	163	TRP	0	0.023	-0.007	26.066	0.014	0.014	0.000	0.000	0.000
162	A	164	TYR	0	-0.004	-0.018	25.811	-0.003	-0.003	0.000	0.000	0.000
163	A	165	THR	0	0.053	0.036	25.332	0.010	0.010	0.000	0.000	0.000
164	A	166	GLY	0	-0.027	-0.015	25.865	0.014	0.014	0.000	0.000	0.000
165	A	167	ARG	1	0.842	0.936	24.514	0.036	0.036	0.000	0.000	0.000
166	A	168	THR	0	0.028	0.018	20.782	0.003	0.003	0.000	0.000	0.000
167	A	169	GLY	0	0.033	0.019	20.655	0.018	0.018	0.000	0.000	0.000
168	A	170	PRO	0	-0.047	-0.025	16.083	-0.025	-0.025	0.000	0.000	0.000
169	A	171	ASN	0	0.006	-0.002	16.808	-0.053	-0.053	0.000	0.000	0.000
170	A	172	THR	0	-0.009	-0.022	19.401	-0.015	-0.015	0.000	0.000	0.000
171	A	173	ARG	1	0.828	0.891	17.427	0.296	0.296	0.000	0.000	0.000
172	A	174	ARG	1	0.878	0.952	16.719	0.229	0.229	0.000	0.000	0.000
173	A	175	LEU	0	0.008	-0.004	19.509	0.001	0.001	0.000	0.000	0.000
174	A	176	VAL	0	-0.017	-0.010	23.065	0.005	0.005	0.000	0.000	0.000
175	A	177	MET	0	-0.061	-0.023	17.848	0.003	0.003	0.000	0.000	0.000
176	A	178	GLU	-1	-0.940	-0.969	22.453	-0.206	-0.206	0.000	0.000	0.000
177	A	179	GLU	-1	-0.818	-0.881	24.022	-0.131	-0.131	0.000	0.000	0.000
178	A	180	GLY	0	-0.017	-0.003	26.818	0.008	0.008	0.000	0.000	0.000
179	A	181	GLY	0	-0.052	-0.028	28.267	-0.001	-0.001	0.000	0.000	0.000
180	A	182	PHE	0	-0.053	-0.032	27.719	0.013	0.013	0.000	0.000	0.000
181	A	183	LEU	0	-0.040	-0.029	28.593	-0.010	-0.010	0.000	0.000	0.000
182	A	184	TYR	0	-0.028	-0.041	26.458	-0.010	-0.010	0.000	0.000	0.000
183	A	185	ASP	-1	-0.755	-0.857	22.791	-0.214	-0.214	0.000	0.000	0.000
184	A	186	CYS	0	-0.046	0.004	25.035	-0.004	-0.004	0.000	0.000	0.000
185	A	187	ASP	-1	-0.795	-0.881	22.033	-0.123	-0.123	0.000	0.000	0.000
186	A	188	THR	0	-0.019	-0.013	19.032	-0.005	-0.005	0.000	0.000	0.000
187	A	189	TYR	0	-0.036	-0.027	20.384	0.020	0.020	0.000	0.000	0.000
188	A	190	ASP	-1	-0.808	-0.891	17.779	-0.265	-0.265	0.000	0.000	0.000
189	A	191	ASP	-1	-0.824	-0.882	19.709	-0.262	-0.262	0.000	0.000	0.000
190	A	192	ASP	-1	-0.919	-0.950	22.235	-0.130	-0.130	0.000	0.000	0.000
191	A	193	LEU	0	-0.081	-0.067	24.622	0.015	0.015	0.000	0.000	0.000
192	A	194	PRO	0	-0.005	-0.005	24.151	-0.010	-0.010	0.000	0.000	0.000
193	A	195	TYR	0	-0.035	-0.027	17.907	-0.012	-0.012	0.000	0.000	0.000
194	A	196	TRP	0	-0.039	-0.028	21.776	0.015	0.015	0.000	0.000	0.000
195	A	197	GLU	-1	-0.789	-0.911	16.145	-0.487	-0.487	0.000	0.000	0.000
196	A	198	PRO	0	-0.026	0.000	14.418	0.008	0.008	0.000	0.000	0.000
197	A	199	ASN	0	-0.027	-0.010	11.612	-0.135	-0.135	0.000	0.000	0.000
198	A	200	ASN	0	0.032	-0.003	15.630	0.056	0.056	0.000	0.000	0.000
199	A	201	PRO	0	0.012	0.016	17.515	0.006	0.006	0.000	0.000	0.000
200	A	202	THR	0	-0.020	-0.006	19.637	0.019	0.019	0.000	0.000	0.000
201	A	203	GLY	0	-0.020	-0.006	21.959	0.020	0.020	0.000	0.000	0.000
202	A	204	LYS	1	0.912	0.943	23.169	0.215	0.215	0.000	0.000	0.000
203	A	205	PRO	0	-0.039	-0.002	23.961	-0.016	-0.016	0.000	0.000	0.000
204	A	206	HIS	0	0.013	-0.007	22.214	0.024	0.024	0.000	0.000	0.000
205	A	207	LEU	0	-0.043	-0.009	22.858	-0.022	-0.022	0.000	0.000	0.000
206	A	208	VAL	0	0.047	0.027	19.841	0.017	0.017	0.000	0.000	0.000
207	A	209	ILE	0	-0.011	-0.022	23.275	0.003	0.003	0.000	0.000	0.000
208	A	210	PRO	0	0.030	0.043	22.251	0.016	0.016	0.000	0.000	0.000
209	A	211	TYR	0	0.003	0.003	24.470	0.018	0.018	0.000	0.000	0.000
210	A	212	THR	0	0.019	0.006	25.945	0.001	0.001	0.000	0.000	0.000
211	A	213	LEU	0	-0.005	-0.014	24.619	0.007	0.007	0.000	0.000	0.000
212	A	214	ASP	-1	-0.840	-0.904	28.098	-0.070	-0.070	0.000	0.000	0.000
213	A	215	THR	0	0.016	0.016	29.911	0.006	0.006	0.000	0.000	0.000
214	A	216	ASN	0	0.003	-0.020	30.538	0.004	0.004	0.000	0.000	0.000
215	A	217	ASP	-1	-0.715	-0.838	33.451	-0.043	-0.043	0.000	0.000	0.000
216	A	218	MET	0	-0.011	-0.012	29.472	0.003	0.003	0.000	0.000	0.000
217	A	219	ARG	1	0.875	0.906	28.716	0.044	0.044	0.000	0.000	0.000
218	A	220	PHE	0	-0.062	-0.014	34.713	0.004	0.004	0.000	0.000	0.000
219	A	221	THR	0	-0.091	-0.035	36.611	0.003	0.003	0.000	0.000	0.000
220	A	222	GLN	0	0.010	0.005	30.044	-0.001	-0.001	0.000	0.000	0.000
221	A	223	VAL	0	0.023	0.009	32.116	0.000	0.000	0.000	0.000	0.000
222	A	224	GLN	0	0.026	0.048	30.768	-0.004	-0.004	0.000	0.000	0.000
223	A	225	GLY	0	0.016	-0.025	33.535	-0.005	-0.005	0.000	0.000	0.000
224	A	226	PHE	0	-0.005	0.011	34.993	0.003	0.003	0.000	0.000	0.000
225	A	227	ASN	0	0.003	0.016	39.002	0.003	0.003	0.000	0.000	0.000
226	A	228	LYS	1	0.890	0.947	42.448	0.020	0.020	0.000	0.000	0.000
227	A	229	GLY	0	0.037	-0.003	42.866	-0.002	-0.002	0.000	0.000	0.000
228	A	230	ASP	-1	-0.872	-0.934	42.901	-0.031	-0.031	0.000	0.000	0.000
229	A	231	ASP	-1	-0.723	-0.853	39.856	-0.023	-0.023	0.000	0.000	0.000
230	A	232	PHE	0	-0.018	-0.002	35.917	-0.002	-0.002	0.000	0.000	0.000
231	A	233	PHE	0	-0.065	-0.035	39.002	-0.004	-0.004	0.000	0.000	0.000
232	A	234	GLU	-1	-0.859	-0.943	40.602	-0.039	-0.039	0.000	0.000	0.000
233	A	235	TYR	0	-0.055	-0.039	30.370	0.000	0.000	0.000	0.000	0.000
234	A	236	LEU	0	-0.042	-0.027	35.506	-0.005	-0.005	0.000	0.000	0.000
235	A	237	LYS	1	0.862	0.935	37.263	0.041	0.041	0.000	0.000	0.000
236	A	238	ASP	-1	-0.871	-0.932	35.959	-0.048	-0.048	0.000	0.000	0.000
237	A	239	ALA	0	-0.017	-0.009	32.903	-0.004	-0.004	0.000	0.000	0.000
238	A	240	PHE	0	-0.026	-0.026	34.227	-0.006	-0.006	0.000	0.000	0.000
239	A	241	ASP	-1	-0.791	-0.872	36.726	-0.059	-0.059	0.000	0.000	0.000
240	A	242	VAL	0	0.009	0.008	31.870	-0.002	-0.002	0.000	0.000	0.000
241	A	243	LEU	0	0.052	0.021	29.787	-0.004	-0.004	0.000	0.000	0.000
242	A	244	TYR	0	-0.076	-0.067	33.682	-0.003	-0.003	0.000	0.000	0.000
243	A	245	ALA	0	-0.042	-0.026	36.329	-0.001	-0.001	0.000	0.000	0.000
244	A	246	GLU	-1	-0.845	-0.915	30.212	-0.118	-0.118	0.000	0.000	0.000
245	A	247	GLY	0	0.014	0.007	34.095	-0.006	-0.006	0.000	0.000	0.000
246	A	248	ALA	0	-0.105	-0.050	35.490	0.001	0.001	0.000	0.000	0.000
247	A	249	GLU	-1	-0.980	-0.987	34.642	-0.101	-0.101	0.000	0.000	0.000
248	A	250	ALA	0	-0.050	-0.027	30.215	-0.008	-0.008	0.000	0.000	0.000
249	A	251	PRO	0	-0.018	-0.007	31.688	-0.001	-0.001	0.000	0.000	0.000
250	A	252	LYS	1	0.918	0.960	27.586	0.130	0.130	0.000	0.000	0.000
251	A	253	MET	0	-0.077	-0.034	28.868	0.006	0.006	0.000	0.000	0.000
252	A	254	LEU	0	0.074	0.042	30.231	-0.001	-0.001	0.000	0.000	0.000
253	A	255	SER	0	0.016	0.016	29.513	0.001	0.001	0.000	0.000	0.000
254	A	256	ILE	0	0.021	0.024	31.980	0.004	0.004	0.000	0.000	0.000
255	A	257	GLY	0	0.003	0.011	33.249	-0.001	-0.001	0.000	0.000	0.000
256	A	258	LEU	0	-0.018	-0.007	34.150	0.007	0.007	0.000	0.000	0.000
257	A	259	HIS	1	0.837	0.890	33.465	0.050	0.050	0.000	0.000	0.000
258	A	260	CYS	0	0.001	0.013	38.627	0.003	0.003	0.000	0.000	0.000
259	A	261	ARG	1	0.812	0.884	36.158	0.038	0.038	0.000	0.000	0.000
260	A	262	LEU	0	-0.066	-0.008	37.420	0.003	0.003	0.000	0.000	0.000
261	A	263	ILE	0	0.030	0.019	40.561	0.003	0.003	0.000	0.000	0.000
262	A	264	GLY	0	0.019	0.019	42.616	0.000	0.000	0.000	0.000	0.000
263	A	265	ARG	1	0.948	0.968	45.292	0.022	0.022	0.000	0.000	0.000
264	A	266	PRO	0	0.013	0.001	47.175	-0.001	-0.001	0.000	0.000	0.000
265	A	267	ALA	0	-0.030	-0.019	47.938	-0.001	-0.001	0.000	0.000	0.000
266	A	268	ARG	1	0.767	0.862	42.051	0.024	0.024	0.000	0.000	0.000
267	A	269	LEU	0	0.023	0.017	44.761	-0.002	-0.002	0.000	0.000	0.000
268	A	270	ALA	0	0.016	0.010	46.400	-0.002	-0.002	0.000	0.000	0.000
269	A	271	ALA	0	-0.025	-0.007	43.610	-0.001	-0.001	0.000	0.000	0.000
270	A	272	LEU	0	0.029	0.026	40.796	-0.002	-0.002	0.000	0.000	0.000
271	A	273	GLN	0	-0.049	-0.031	43.643	-0.002	-0.002	0.000	0.000	0.000
272	A	274	ARG	1	0.867	0.908	46.256	0.031	0.031	0.000	0.000	0.000
273	A	275	PHE	0	0.031	0.014	38.325	-0.001	-0.001	0.000	0.000	0.000
274	A	276	ILE	0	-0.008	0.004	43.288	-0.003	-0.003	0.000	0.000	0.000
275	A	277	GLU	-1	-0.861	-0.944	44.481	-0.040	-0.040	0.000	0.000	0.000
276	A	278	TYR	0	-0.078	-0.061	41.567	0.001	0.001	0.000	0.000	0.000
277	A	279	ALA	0	0.009	0.019	41.538	-0.001	-0.001	0.000	0.000	0.000
278	A	280	LYS	1	0.898	0.941	43.239	0.059	0.059	0.000	0.000	0.000
279	A	281	SER	0	-0.105	-0.041	46.290	0.000	0.000	0.000	0.000	0.000
280	A	282	HIS	1	0.856	0.939	43.330	0.059	0.059	0.000	0.000	0.000
281	A	283	GLU	-1	-0.872	-0.928	45.570	-0.060	-0.060	0.000	0.000	0.000
282	A	284	GLN	0	-0.074	-0.036	41.630	0.000	0.000	0.000	0.000	0.000
283	A	285	VAL	0	0.066	0.042	39.643	-0.004	-0.004	0.000	0.000	0.000
284	A	286	TRP	0	-0.014	-0.005	34.916	0.001	0.001	0.000	0.000	0.000
285	A	287	PHE	0	0.027	-0.003	38.353	-0.003	-0.003	0.000	0.000	0.000
286	A	288	THR	0	-0.010	-0.005	35.860	0.002	0.002	0.000	0.000	0.000
287	A	289	ARG	1	0.844	0.913	36.929	0.091	0.091	0.000	0.000	0.000
288	A	290	ARG	1	0.848	0.867	27.959	0.125	0.125	0.000	0.000	0.000
289	A	291	VAL	0	0.003	0.005	32.586	-0.009	-0.009	0.000	0.000	0.000
290	A	292	ASP	-1	-0.822	-0.900	34.314	-0.105	-0.105	0.000	0.000	0.000
291	A	293	ILE	0	-0.020	-0.010	30.422	-0.004	-0.004	0.000	0.000	0.000
292	A	294	ALA	0	0.037	0.012	30.435	-0.008	-0.008	0.000	0.000	0.000
293	A	295	ARG	1	0.922	0.958	31.370	0.110	0.110	0.000	0.000	0.000
294	A	296	HIS	0	-0.035	-0.010	33.252	0.002	0.002	0.000	0.000	0.000
295	A	297	TRP	0	0.042	0.010	26.092	0.010	0.010	0.000	0.000	0.000
296	A	298	HIS	0	-0.026	-0.012	30.275	-0.004	-0.004	0.000	0.000	0.000
297	A	299	ALA	0	-0.024	-0.010	31.627	-0.003	-0.003	0.000	0.000	0.000
298	A	300	THR	0	-0.075	-0.032	32.615	0.006	0.006	0.000	0.000	0.000
299	A	301	HIS	0	-0.110	-0.074	27.842	-0.006	-0.006	0.000	0.000	0.000
300	A	302	PRO	0	0.030	0.024	28.130	-0.015	-0.015	0.000	0.000	0.000
301	A	303	TYR	0	-0.015	0.003	20.848	-0.012	-0.012	0.000	0.000	0.000
302	A	304	THR	0	-0.015	-0.003	23.626	0.003	0.003	0.000	0.000	0.000

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