FMO DATABASE

FMODB ID: 2JQQR

Calculation Name: 1D2G-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1D2G

Chain ID: A

ChEMBL ID:

UniProt ID: P13255

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	292
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4027437.254671
FMO2-HF: Nuclear repulsion	3913410.650913
FMO2-HF: Total energy	-114026.603758
FMO2-MP2: Total energy	-114358.094404

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:VAL)

Summations of interaction energy for fragment #1(A:1: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.
0.354	2.973	0.065	-1.386	-1.298	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : -0.007

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	3	SER	0	-0.071	-0.050	3.342	-0.387	2.232	0.065	-1.386	-1.298
4	A	4	VAL	0	-0.014	0.006	5.722	0.082	0.082	0.000	0.000	0.000
5	A	5	TYR	0	0.033	0.022	9.546	0.162	0.162	0.000	0.000	0.000
6	A	6	ARG	1	0.910	0.947	11.720	0.403	0.403	0.000	0.000	0.000
7	A	7	THR	0	0.010	0.009	15.366	0.011	0.011	0.000	0.000	0.000
8	A	8	ARG	1	0.840	0.907	18.877	0.209	0.209	0.000	0.000	0.000
9	A	9	SER	0	0.039	0.015	18.233	-0.034	-0.034	0.000	0.000	0.000
10	A	10	LEU	0	-0.014	-0.006	17.626	0.002	0.002	0.000	0.000	0.000
11	A	11	GLY	0	0.012	0.014	20.552	0.012	0.012	0.000	0.000	0.000
12	A	12	VAL	0	-0.012	0.010	22.729	0.011	0.011	0.000	0.000	0.000
13	A	13	ALA	0	0.037	0.026	25.366	-0.015	-0.015	0.000	0.000	0.000
14	A	14	ALA	0	0.011	-0.015	27.103	-0.004	-0.004	0.000	0.000	0.000
15	A	15	GLU	-1	-0.903	-0.946	29.114	-0.110	-0.110	0.000	0.000	0.000
16	A	16	GLY	0	-0.026	-0.004	31.751	0.004	0.004	0.000	0.000	0.000
17	A	17	ILE	0	-0.050	-0.021	26.601	-0.006	-0.006	0.000	0.000	0.000
18	A	18	PRO	0	0.013	0.006	30.484	0.005	0.005	0.000	0.000	0.000
19	A	19	ASP	-1	-0.750	-0.880	28.158	-0.146	-0.146	0.000	0.000	0.000
20	A	20	GLN	0	-0.077	-0.050	21.599	0.008	0.008	0.000	0.000	0.000
21	A	21	TYR	0	0.025	0.004	20.323	-0.021	-0.021	0.000	0.000	0.000
22	A	22	ALA	0	-0.064	-0.034	26.907	0.009	0.009	0.000	0.000	0.000
23	A	23	ASP	-1	-0.820	-0.908	30.042	-0.121	-0.121	0.000	0.000	0.000
24	A	24	GLY	0	0.026	0.023	28.772	-0.005	-0.005	0.000	0.000	0.000
25	A	25	GLU	-1	-0.834	-0.889	29.463	-0.117	-0.117	0.000	0.000	0.000
26	A	26	ALA	0	0.062	0.027	29.786	0.009	0.009	0.000	0.000	0.000
27	A	27	ALA	0	-0.013	-0.009	30.569	0.009	0.009	0.000	0.000	0.000
28	A	28	ARG	1	0.828	0.908	32.480	0.132	0.132	0.000	0.000	0.000
29	A	29	VAL	0	0.030	0.015	34.854	0.007	0.007	0.000	0.000	0.000
30	A	30	TRP	0	-0.009	0.006	34.419	0.004	0.004	0.000	0.000	0.000
31	A	31	GLN	0	0.017	-0.007	35.900	0.004	0.004	0.000	0.000	0.000
32	A	32	LEU	0	-0.006	0.014	38.221	0.004	0.004	0.000	0.000	0.000
33	A	33	TYR	0	0.005	-0.004	38.938	0.005	0.005	0.000	0.000	0.000
34	A	34	ILE	0	-0.013	-0.011	38.080	0.004	0.004	0.000	0.000	0.000
35	A	35	GLY	0	0.016	0.021	41.531	0.002	0.002	0.000	0.000	0.000
36	A	36	ASP	-1	-0.777	-0.891	44.073	-0.050	-0.050	0.000	0.000	0.000
37	A	37	THR	0	-0.035	-0.015	43.644	0.003	0.003	0.000	0.000	0.000
38	A	38	ARG	1	0.910	0.940	46.354	0.049	0.049	0.000	0.000	0.000
39	A	39	SER	0	-0.024	-0.003	49.223	0.002	0.002	0.000	0.000	0.000
40	A	40	ARG	1	0.853	0.912	52.068	0.034	0.034	0.000	0.000	0.000
41	A	41	THR	0	-0.008	-0.014	53.640	0.000	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.013	0.009	55.820	0.000	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.867	-0.950	57.694	-0.026	-0.026	0.000	0.000	0.000
44	A	44	TYR	0	-0.047	-0.042	50.578	0.002	0.002	0.000	0.000	0.000
45	A	45	LYS	1	0.894	0.938	56.223	0.026	0.026	0.000	0.000	0.000
46	A	46	ALA	0	-0.014	-0.014	57.877	0.001	0.001	0.000	0.000	0.000
47	A	47	TRP	0	0.015	-0.001	53.815	0.001	0.001	0.000	0.000	0.000
48	A	48	LEU	0	0.028	0.014	53.134	0.001	0.001	0.000	0.000	0.000
49	A	49	LEU	0	-0.023	-0.009	57.137	0.001	0.001	0.000	0.000	0.000
50	A	50	GLY	0	0.010	0.012	59.906	0.001	0.001	0.000	0.000	0.000
51	A	51	LEU	0	-0.025	-0.010	56.231	0.001	0.001	0.000	0.000	0.000
52	A	52	LEU	0	0.025	0.000	55.555	0.001	0.001	0.000	0.000	0.000
53	A	53	ARG	1	0.853	0.913	59.662	0.021	0.021	0.000	0.000	0.000
54	A	54	GLN	0	-0.034	-0.007	63.149	0.001	0.001	0.000	0.000	0.000
55	A	55	HIS	0	-0.001	-0.001	60.837	0.001	0.001	0.000	0.000	0.000
56	A	56	GLY	0	-0.010	0.008	62.620	0.000	0.000	0.000	0.000	0.000
57	A	57	CYS	0	-0.122	-0.053	58.341	0.000	0.000	0.000	0.000	0.000
58	A	58	HIS	0	0.034	-0.001	59.942	-0.001	-0.001	0.000	0.000	0.000
59	A	59	ARG	1	0.873	0.917	52.933	0.016	0.016	0.000	0.000	0.000
60	A	60	VAL	0	-0.024	-0.015	53.247	0.001	0.001	0.000	0.000	0.000
61	A	61	LEU	0	0.021	0.013	46.474	-0.001	-0.001	0.000	0.000	0.000
62	A	62	ASP	-1	-0.787	-0.873	46.094	-0.033	-0.033	0.000	0.000	0.000
63	A	63	VAL	0	0.014	-0.008	43.174	-0.001	-0.001	0.000	0.000	0.000
64	A	64	ALA	0	-0.012	-0.003	41.552	-0.001	-0.001	0.000	0.000	0.000
65	A	65	CYS	0	-0.009	0.044	42.592	-0.002	-0.002	0.000	0.000	0.000
66	A	66	GLY	0	0.071	0.018	40.296	-0.001	-0.001	0.000	0.000	0.000
67	A	67	THR	0	-0.092	-0.057	41.361	0.000	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.043	-0.002	43.184	0.000	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.035	-0.009	46.334	0.003	0.003	0.000	0.000	0.000
70	A	70	ASP	-1	-0.736	-0.835	47.873	-0.033	-0.033	0.000	0.000	0.000
71	A	71	SER	0	0.017	-0.020	48.364	0.002	0.002	0.000	0.000	0.000
72	A	72	ILE	0	-0.019	0.005	48.908	0.001	0.001	0.000	0.000	0.000
73	A	73	MET	0	-0.021	0.013	52.159	0.001	0.001	0.000	0.000	0.000
74	A	74	LEU	0	-0.024	-0.013	52.705	0.001	0.001	0.000	0.000	0.000
75	A	75	VAL	0	0.030	0.020	52.974	0.001	0.001	0.000	0.000	0.000
76	A	76	GLU	-1	-0.867	-0.936	55.923	-0.032	-0.032	0.000	0.000	0.000
77	A	77	GLU	-1	-0.866	-0.916	58.252	-0.022	-0.022	0.000	0.000	0.000
78	A	78	GLY	0	-0.009	-0.003	59.528	0.001	0.001	0.000	0.000	0.000
79	A	79	PHE	0	-0.056	-0.019	56.956	0.001	0.001	0.000	0.000	0.000
80	A	80	SER	0	-0.038	-0.011	57.089	-0.001	-0.001	0.000	0.000	0.000
81	A	81	VAL	0	-0.002	-0.012	51.226	0.001	0.001	0.000	0.000	0.000
82	A	82	THR	0	-0.045	-0.016	49.221	0.000	0.000	0.000	0.000	0.000
83	A	83	SER	0	0.025	-0.014	46.517	0.001	0.001	0.000	0.000	0.000
84	A	84	VAL	0	0.002	0.010	41.993	-0.001	-0.001	0.000	0.000	0.000
85	A	85	ASP	-1	-0.830	-0.917	38.000	-0.050	-0.050	0.000	0.000	0.000
86	A	86	ALA	0	0.044	0.027	34.566	0.001	0.001	0.000	0.000	0.000
87	A	87	SER	0	-0.031	-0.007	33.988	-0.007	-0.007	0.000	0.000	0.000
88	A	88	ASP	-1	-0.804	-0.899	33.591	-0.067	-0.067	0.000	0.000	0.000
89	A	89	LYS	1	0.779	0.890	31.344	0.102	0.102	0.000	0.000	0.000
90	A	90	MET	0	-0.046	-0.020	35.281	-0.001	-0.001	0.000	0.000	0.000
91	A	91	LEU	0	0.152	0.071	38.455	0.001	0.001	0.000	0.000	0.000
92	A	92	LYS	1	0.888	0.950	36.803	0.084	0.084	0.000	0.000	0.000
93	A	93	TYR	0	-0.095	-0.051	38.647	-0.002	-0.002	0.000	0.000	0.000
94	A	94	ALA	0	0.078	0.058	43.087	0.002	0.002	0.000	0.000	0.000
95	A	95	LEU	0	0.045	0.008	41.547	0.002	0.002	0.000	0.000	0.000
96	A	96	LYS	1	0.887	0.951	41.791	0.065	0.065	0.000	0.000	0.000
97	A	97	GLU	-1	-0.815	-0.904	46.329	-0.041	-0.041	0.000	0.000	0.000
98	A	98	ARG	1	0.819	0.912	45.987	0.039	0.039	0.000	0.000	0.000
99	A	99	TRP	0	0.006	-0.001	48.084	0.002	0.002	0.000	0.000	0.000
100	A	100	ASN	0	-0.058	-0.038	49.256	0.001	0.001	0.000	0.000	0.000
101	A	101	ARG	1	0.787	0.868	52.011	0.037	0.037	0.000	0.000	0.000
102	A	102	ARG	1	0.934	0.993	52.016	0.043	0.043	0.000	0.000	0.000
103	A	103	LYS	1	0.793	0.869	54.933	0.033	0.033	0.000	0.000	0.000
104	A	104	GLU	-1	-0.775	-0.850	57.443	-0.032	-0.032	0.000	0.000	0.000
105	A	105	PRO	0	-0.027	-0.034	58.246	0.000	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.022	0.023	58.138	0.000	0.000	0.000	0.000	0.000
107	A	107	PHE	0	0.046	0.006	52.474	0.000	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.940	-0.954	53.534	-0.030	-0.030	0.000	0.000	0.000
109	A	109	LYS	1	0.844	0.913	54.625	0.026	0.026	0.000	0.000	0.000
110	A	110	TRP	0	-0.021	-0.002	48.190	0.000	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.025	-0.010	47.928	-0.001	-0.001	0.000	0.000	0.000
112	A	112	ILE	0	-0.071	-0.044	43.957	0.000	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.776	-0.884	42.847	-0.036	-0.036	0.000	0.000	0.000
114	A	114	GLU	-1	-0.901	-0.956	36.996	-0.046	-0.046	0.000	0.000	0.000
115	A	115	ALA	0	-0.033	-0.019	38.829	0.003	0.003	0.000	0.000	0.000
116	A	116	ASN	0	0.010	0.000	33.184	0.000	0.000	0.000	0.000	0.000
117	A	117	TRP	0	0.003	-0.015	37.350	0.004	0.004	0.000	0.000	0.000
118	A	118	LEU	0	-0.017	-0.013	33.887	0.004	0.004	0.000	0.000	0.000
119	A	119	THR	0	-0.043	-0.048	35.308	0.003	0.003	0.000	0.000	0.000
120	A	120	LEU	0	0.021	0.027	38.231	0.001	0.001	0.000	0.000	0.000
121	A	121	ASP	-1	-0.859	-0.928	41.506	-0.010	-0.010	0.000	0.000	0.000
122	A	122	LYS	1	0.744	0.851	39.776	0.011	0.011	0.000	0.000	0.000
123	A	123	ASP	-1	-0.777	-0.856	38.497	-0.027	-0.027	0.000	0.000	0.000
124	A	124	VAL	0	0.013	0.006	41.336	-0.001	-0.001	0.000	0.000	0.000
125	A	125	PRO	0	-0.018	-0.002	45.061	0.002	0.002	0.000	0.000	0.000
126	A	126	ALA	0	0.007	-0.009	48.218	0.000	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.001	0.009	50.209	0.000	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.938	-0.972	53.107	-0.009	-0.009	0.000	0.000	0.000
129	A	129	GLY	0	0.003	0.006	52.820	0.001	0.001	0.000	0.000	0.000
130	A	130	PHE	0	-0.049	-0.022	49.593	0.000	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.778	-0.854	54.204	-0.014	-0.014	0.000	0.000	0.000
132	A	132	ALA	0	0.000	-0.009	54.680	0.001	0.001	0.000	0.000	0.000
133	A	133	VAL	0	0.005	0.023	48.099	-0.001	-0.001	0.000	0.000	0.000
134	A	134	ILE	0	-0.006	-0.014	48.750	0.001	0.001	0.000	0.000	0.000
135	A	135	CYS	0	0.019	0.002	43.716	-0.002	-0.002	0.000	0.000	0.000
136	A	136	LEU	0	0.017	0.025	46.107	0.001	0.001	0.000	0.000	0.000
137	A	137	GLY	0	0.069	0.038	44.884	-0.002	-0.002	0.000	0.000	0.000
138	A	138	ASN	0	-0.081	-0.071	40.485	0.000	0.000	0.000	0.000	0.000
139	A	139	SER	0	0.021	0.008	40.282	-0.002	-0.002	0.000	0.000	0.000
140	A	140	PHE	0	0.039	0.015	39.081	-0.001	-0.001	0.000	0.000	0.000
141	A	141	ALA	0	-0.021	-0.011	38.572	0.001	0.001	0.000	0.000	0.000
142	A	142	HIS	0	-0.015	-0.007	34.943	0.000	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.004	0.025	33.287	-0.004	-0.004	0.000	0.000	0.000
144	A	144	PRO	0	-0.018	-0.008	29.700	0.002	0.002	0.000	0.000	0.000
145	A	145	ASP	-1	-0.884	-0.946	32.468	-0.003	-0.003	0.000	0.000	0.000
146	A	146	SER	0	-0.028	-0.049	27.527	-0.003	-0.003	0.000	0.000	0.000
147	A	147	LYS	1	0.788	0.877	27.795	-0.011	-0.011	0.000	0.000	0.000
148	A	148	GLY	0	-0.034	-0.003	29.687	0.006	0.006	0.000	0.000	0.000
149	A	149	ASP	-1	-0.798	-0.870	31.261	0.014	0.014	0.000	0.000	0.000
150	A	150	GLN	0	0.070	0.044	34.378	-0.003	-0.003	0.000	0.000	0.000
151	A	151	SER	0	-0.041	-0.050	34.834	-0.002	-0.002	0.000	0.000	0.000
152	A	152	GLU	-1	-0.788	-0.864	31.105	-0.016	-0.016	0.000	0.000	0.000
153	A	153	HIS	0	0.005	-0.006	35.231	-0.001	-0.001	0.000	0.000	0.000
154	A	154	ARG	1	0.769	0.830	38.528	-0.001	-0.001	0.000	0.000	0.000
155	A	155	LEU	0	-0.023	-0.002	36.244	0.000	0.000	0.000	0.000	0.000
156	A	156	ALA	0	0.020	0.010	37.906	-0.001	-0.001	0.000	0.000	0.000
157	A	157	LEU	0	-0.005	0.000	39.814	-0.001	-0.001	0.000	0.000	0.000
158	A	158	LYS	1	0.932	0.967	41.812	0.005	0.005	0.000	0.000	0.000
159	A	159	ASN	0	-0.025	-0.008	39.713	0.003	0.003	0.000	0.000	0.000
160	A	160	ILE	0	0.025	0.025	42.108	0.000	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.024	0.012	45.374	0.000	0.000	0.000	0.000	0.000
162	A	162	SER	0	-0.124	-0.073	46.153	0.001	0.001	0.000	0.000	0.000
163	A	163	MET	0	0.020	0.032	45.866	0.000	0.000	0.000	0.000	0.000
164	A	164	VAL	0	-0.008	0.018	49.384	0.000	0.000	0.000	0.000	0.000
165	A	165	ARG	1	0.892	0.949	52.501	0.013	0.013	0.000	0.000	0.000
166	A	166	PRO	0	0.044	0.004	55.710	0.000	0.000	0.000	0.000	0.000
167	A	167	GLY	0	-0.010	-0.001	58.296	0.000	0.000	0.000	0.000	0.000
168	A	168	GLY	0	-0.005	0.011	56.910	-0.001	-0.001	0.000	0.000	0.000
169	A	169	LEU	0	-0.035	-0.049	55.400	0.001	0.001	0.000	0.000	0.000
170	A	170	LEU	0	-0.013	0.005	47.900	-0.001	-0.001	0.000	0.000	0.000
171	A	171	VAL	0	-0.031	-0.012	51.098	0.001	0.001	0.000	0.000	0.000
172	A	172	ILE	0	0.020	0.012	44.150	-0.002	-0.002	0.000	0.000	0.000
173	A	173	ASP	-1	-0.786	-0.863	46.124	-0.028	-0.028	0.000	0.000	0.000
174	A	174	HIS	0	0.054	0.046	43.589	0.001	0.001	0.000	0.000	0.000
175	A	175	LYS	1	0.919	0.964	42.325	0.039	0.039	0.000	0.000	0.000
176	A	176	ASN	0	-0.013	-0.006	45.196	0.003	0.003	0.000	0.000	0.000
177	A	177	TYR	0	0.040	0.014	38.929	-0.001	-0.001	0.000	0.000	0.000
178	A	178	ASP	-1	-0.785	-0.881	43.525	-0.016	-0.016	0.000	0.000	0.000
179	A	179	TYR	0	0.006	0.022	46.017	0.000	0.000	0.000	0.000	0.000
180	A	180	ILE	0	-0.012	-0.003	40.754	-0.001	-0.001	0.000	0.000	0.000
181	A	181	LEU	0	-0.035	-0.031	39.178	-0.001	-0.001	0.000	0.000	0.000
182	A	182	SER	0	-0.063	-0.036	42.090	0.000	0.000	0.000	0.000	0.000
183	A	183	THR	0	-0.031	-0.019	44.942	0.001	0.001	0.000	0.000	0.000
184	A	184	GLY	0	0.006	0.016	40.748	-0.001	-0.001	0.000	0.000	0.000
185	A	185	CYS	0	-0.046	-0.032	40.113	-0.004	-0.004	0.000	0.000	0.000
186	A	186	ALA	0	0.007	-0.006	40.658	0.003	0.003	0.000	0.000	0.000
187	A	187	PRO	0	-0.016	-0.010	42.616	-0.003	-0.003	0.000	0.000	0.000
188	A	188	PRO	0	0.057	0.032	43.725	0.000	0.000	0.000	0.000	0.000
189	A	189	GLY	0	-0.005	-0.008	45.201	0.002	0.002	0.000	0.000	0.000
190	A	190	LYS	1	0.905	0.956	47.613	0.032	0.032	0.000	0.000	0.000
191	A	191	ASN	0	-0.022	0.003	46.901	0.002	0.002	0.000	0.000	0.000
192	A	192	ILE	0	0.032	0.027	48.852	0.000	0.000	0.000	0.000	0.000
193	A	193	TYR	0	-0.015	-0.021	47.782	0.002	0.002	0.000	0.000	0.000
194	A	194	TYR	0	-0.062	-0.061	48.096	-0.001	-0.001	0.000	0.000	0.000
195	A	195	LYS	1	0.937	0.980	49.087	0.038	0.038	0.000	0.000	0.000
196	A	196	SER	0	-0.028	-0.004	47.004	-0.001	-0.001	0.000	0.000	0.000
197	A	197	ASP	-1	-0.876	-0.938	48.729	-0.041	-0.041	0.000	0.000	0.000
198	A	198	LEU	0	-0.045	-0.006	42.236	0.000	0.000	0.000	0.000	0.000
199	A	199	THR	0	0.020	0.007	45.963	0.002	0.002	0.000	0.000	0.000
200	A	200	LYS	1	0.774	0.863	41.467	0.050	0.050	0.000	0.000	0.000
201	A	201	ASP	-1	-0.815	-0.891	39.517	-0.058	-0.058	0.000	0.000	0.000
202	A	202	ILE	0	-0.050	-0.033	38.491	-0.003	-0.003	0.000	0.000	0.000
203	A	203	THR	0	0.058	0.053	34.988	0.003	0.003	0.000	0.000	0.000
204	A	204	THR	0	-0.019	-0.003	36.311	-0.001	-0.001	0.000	0.000	0.000
205	A	205	SER	0	-0.011	-0.019	32.529	-0.002	-0.002	0.000	0.000	0.000
206	A	206	VAL	0	0.005	0.014	33.755	-0.001	-0.001	0.000	0.000	0.000
207	A	207	LEU	0	0.010	0.018	28.043	-0.001	-0.001	0.000	0.000	0.000
208	A	208	THR	0	0.014	-0.001	32.483	0.001	0.001	0.000	0.000	0.000
209	A	209	VAL	0	0.009	0.010	29.464	0.001	0.001	0.000	0.000	0.000
210	A	210	ASN	0	0.025	-0.004	31.299	0.000	0.000	0.000	0.000	0.000
211	A	211	ASN	0	0.009	0.005	34.002	-0.001	-0.001	0.000	0.000	0.000
212	A	212	LYS	1	0.871	0.948	33.117	0.001	0.001	0.000	0.000	0.000
213	A	213	ALA	0	0.029	0.002	35.049	-0.001	-0.001	0.000	0.000	0.000
214	A	214	HIS	0	-0.022	-0.017	30.590	0.004	0.004	0.000	0.000	0.000
215	A	215	MET	0	-0.012	-0.014	28.158	-0.003	-0.003	0.000	0.000	0.000
216	A	216	VAL	0	-0.005	-0.004	33.451	0.001	0.001	0.000	0.000	0.000
217	A	217	THR	0	-0.031	-0.018	30.466	-0.002	-0.002	0.000	0.000	0.000
218	A	218	LEU	0	-0.015	-0.006	33.188	0.003	0.003	0.000	0.000	0.000
219	A	219	ASP	-1	-0.792	-0.885	31.046	-0.097	-0.097	0.000	0.000	0.000
220	A	220	TYR	0	0.037	0.022	34.181	0.002	0.002	0.000	0.000	0.000
221	A	221	THR	0	-0.026	-0.025	35.700	-0.009	-0.009	0.000	0.000	0.000
222	A	222	VAL	0	-0.005	-0.001	38.038	0.005	0.005	0.000	0.000	0.000
223	A	223	GLN	0	0.026	0.022	39.871	-0.002	-0.002	0.000	0.000	0.000
224	A	224	VAL	0	-0.003	-0.011	39.610	0.002	0.002	0.000	0.000	0.000
225	A	225	PRO	0	0.014	-0.028	42.633	-0.001	-0.001	0.000	0.000	0.000
226	A	226	GLY	0	0.046	0.035	45.425	0.002	0.002	0.000	0.000	0.000
227	A	227	ALA	0	-0.060	-0.019	41.075	-0.001	-0.001	0.000	0.000	0.000
228	A	228	GLY	0	0.026	0.037	41.990	-0.005	-0.005	0.000	0.000	0.000
229	A	229	ARG	1	0.853	0.898	42.107	0.082	0.082	0.000	0.000	0.000
230	A	230	ASP	-1	-0.865	-0.917	46.450	-0.065	-0.065	0.000	0.000	0.000
231	A	231	GLY	0	-0.017	-0.007	49.480	0.003	0.003	0.000	0.000	0.000
232	A	232	ALA	0	-0.004	0.001	47.305	0.000	0.000	0.000	0.000	0.000
233	A	233	PRO	0	-0.002	0.003	44.962	-0.003	-0.003	0.000	0.000	0.000
234	A	234	GLY	0	0.010	0.006	41.167	-0.002	-0.002	0.000	0.000	0.000
235	A	235	PHE	0	-0.034	-0.037	39.240	0.005	0.005	0.000	0.000	0.000
236	A	236	SER	0	-0.020	-0.036	34.284	-0.004	-0.004	0.000	0.000	0.000
237	A	237	LYS	1	0.809	0.872	32.490	0.094	0.094	0.000	0.000	0.000
238	A	238	PHE	0	-0.014	-0.011	31.746	-0.007	-0.007	0.000	0.000	0.000
239	A	239	ARG	1	0.873	0.927	26.992	0.097	0.097	0.000	0.000	0.000
240	A	240	LEU	0	-0.017	0.001	31.498	-0.003	-0.003	0.000	0.000	0.000
241	A	241	SER	0	0.020	0.002	29.926	0.000	0.000	0.000	0.000	0.000
242	A	242	TYR	0	0.008	0.004	32.767	0.000	0.000	0.000	0.000	0.000
243	A	243	TYR	0	0.070	0.029	34.291	0.001	0.001	0.000	0.000	0.000
244	A	244	PRO	0	-0.020	0.004	36.045	-0.001	-0.001	0.000	0.000	0.000
245	A	245	HIS	0	0.021	0.010	38.482	0.005	0.005	0.000	0.000	0.000
246	A	246	CYS	0	-0.045	-0.015	41.671	-0.001	-0.001	0.000	0.000	0.000
247	A	247	LEU	0	0.009	-0.008	44.473	0.001	0.001	0.000	0.000	0.000
248	A	248	ALA	0	-0.011	0.005	47.846	0.001	0.001	0.000	0.000	0.000
249	A	249	SER	0	0.054	0.022	43.008	0.002	0.002	0.000	0.000	0.000
250	A	250	PHE	0	0.018	0.004	43.395	0.001	0.001	0.000	0.000	0.000
251	A	251	THR	0	-0.031	-0.044	45.701	0.000	0.000	0.000	0.000	0.000
252	A	252	GLU	-1	-0.851	-0.875	45.249	0.000	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.048	0.023	41.614	0.000	0.000	0.000	0.000	0.000
254	A	254	VAL	0	-0.018	-0.019	45.568	0.000	0.000	0.000	0.000	0.000
255	A	255	GLN	0	-0.042	-0.038	47.876	0.000	0.000	0.000	0.000	0.000
256	A	256	GLU	-1	-0.813	-0.882	44.369	0.002	0.002	0.000	0.000	0.000
257	A	257	ALA	0	-0.008	0.008	45.990	0.001	0.001	0.000	0.000	0.000
258	A	258	PHE	0	0.014	-0.004	47.364	0.000	0.000	0.000	0.000	0.000
259	A	259	GLY	0	-0.059	-0.037	50.057	0.001	0.001	0.000	0.000	0.000
260	A	260	GLY	0	0.014	0.003	51.603	0.001	0.001	0.000	0.000	0.000
261	A	261	ARG	1	0.881	0.960	52.611	0.000	0.000	0.000	0.000	0.000
262	A	262	CYS	0	-0.059	-0.039	54.130	-0.001	-0.001	0.000	0.000	0.000
263	A	263	GLN	0	0.012	0.026	56.388	0.000	0.000	0.000	0.000	0.000
264	A	264	HIS	0	0.112	0.062	52.386	-0.002	-0.002	0.000	0.000	0.000
265	A	265	SER	0	-0.050	-0.019	55.765	0.001	0.001	0.000	0.000	0.000
266	A	266	VAL	0	0.006	0.004	52.022	-0.001	-0.001	0.000	0.000	0.000
267	A	267	LEU	0	-0.028	-0.005	54.401	0.001	0.001	0.000	0.000	0.000
268	A	268	GLY	0	0.042	0.010	53.484	-0.001	-0.001	0.000	0.000	0.000
269	A	269	ASP	-1	-0.768	-0.855	52.297	-0.025	-0.025	0.000	0.000	0.000
270	A	270	PHE	0	0.014	0.009	53.062	0.000	0.000	0.000	0.000	0.000
271	A	271	LYS	1	0.883	0.959	56.882	0.022	0.022	0.000	0.000	0.000
272	A	272	PRO	0	0.035	0.001	58.044	0.000	0.000	0.000	0.000	0.000
273	A	273	TYR	0	0.006	0.013	54.772	0.000	0.000	0.000	0.000	0.000
274	A	274	ARG	1	0.930	0.962	57.862	0.013	0.013	0.000	0.000	0.000
275	A	275	PRO	0	0.040	0.004	56.226	-0.001	-0.001	0.000	0.000	0.000
276	A	276	GLY	0	0.018	0.019	56.744	0.001	0.001	0.000	0.000	0.000
277	A	277	GLN	0	-0.084	-0.030	57.352	0.001	0.001	0.000	0.000	0.000
278	A	278	ALA	0	0.045	0.011	58.130	-0.001	-0.001	0.000	0.000	0.000
279	A	279	TYR	0	-0.082	-0.063	55.279	-0.001	-0.001	0.000	0.000	0.000
280	A	280	VAL	0	0.060	0.026	51.764	0.001	0.001	0.000	0.000	0.000
281	A	281	PRO	0	-0.069	0.004	51.761	-0.001	-0.001	0.000	0.000	0.000
282	A	282	CYS	0	-0.009	-0.025	49.186	-0.001	-0.001	0.000	0.000	0.000
283	A	283	TYR	0	-0.032	-0.044	45.325	-0.002	-0.002	0.000	0.000	0.000
284	A	284	PHE	0	0.019	0.004	48.058	0.001	0.001	0.000	0.000	0.000
285	A	285	ILE	0	-0.002	-0.007	49.121	0.000	0.000	0.000	0.000	0.000
286	A	286	HIS	1	0.772	0.869	48.486	0.017	0.017	0.000	0.000	0.000
287	A	287	VAL	0	-0.006	-0.001	51.819	-0.001	-0.001	0.000	0.000	0.000
288	A	288	LEU	0	0.004	0.001	51.250	0.001	0.001	0.000	0.000	0.000
289	A	289	LYS	1	0.867	0.933	54.581	0.010	0.010	0.000	0.000	0.000
290	A	290	LYS	1	0.827	0.912	51.560	0.010	0.010	0.000	0.000	0.000
291	A	291	THR	0	0.013	0.000	56.574	0.000	0.000	0.000	0.000	0.000
292	A	292	GLY	0	-0.002	0.010	55.483	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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