FMO DATABASE

FMODB ID: 7277K

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	OptHSide
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	-4019056.776255
FMO2-HF: Nuclear repulsion	3905031.459622
FMO2-HF: Total energy	-114025.316633
FMO2-MP2: Total energy	-114356.792372

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.
-0.017	2.686	-0.011	-1.254	-1.438	0.001

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 : -0.023 / 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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	SER	0	-0.044	-0.011	3.567	-0.541	2.150	-0.010	-1.249	-1.432	0.001
4	A	4	VAL	0	0.022	0.003	4.932	-0.106	-0.094	-0.001	-0.005	-0.006	0.000
5	A	5	TYR	0	-0.006	0.003	8.723	0.173	0.173	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.951	0.973	11.355	0.320	0.320	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.002	0.005	14.719	0.014	0.014	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.882	0.931	18.112	0.171	0.171	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.024	0.003	18.042	-0.026	-0.026	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.010	-0.006	17.623	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.024	0.013	20.417	0.015	0.015	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.033	0.002	22.433	0.009	0.009	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.038	0.018	24.755	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.012	-0.026	26.636	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.847	-0.939	28.633	-0.083	-0.083	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.048	-0.003	32.249	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.076	-0.026	26.058	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	18	PRO	0	0.041	0.022	29.975	0.004	0.004	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.860	-0.927	28.130	-0.107	-0.107	0.000	0.000	0.000	0.000
20	A	20	GLN	0	-0.040	-0.034	21.650	0.006	0.006	0.000	0.000	0.000	0.000
21	A	21	TYR	0	0.014	-0.005	20.147	-0.018	-0.018	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.055	-0.023	26.737	0.005	0.005	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.847	-0.935	29.421	-0.108	-0.108	0.000	0.000	0.000	0.000
24	A	24	GLY	0	-0.014	0.016	28.392	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.811	-0.888	29.071	-0.109	-0.109	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.050	0.015	29.293	0.008	0.008	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.028	-0.013	30.446	0.009	0.009	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.897	0.943	32.245	0.122	0.122	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.019	0.021	34.270	0.006	0.006	0.000	0.000	0.000	0.000
30	A	30	TRP	0	0.004	0.012	34.113	0.004	0.004	0.000	0.000	0.000	0.000
31	A	31	GLN	0	-0.015	-0.021	35.256	0.004	0.004	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.006	0.013	38.030	0.004	0.004	0.000	0.000	0.000	0.000
33	A	33	TYR	0	-0.010	-0.009	38.282	0.004	0.004	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.010	-0.008	38.111	0.003	0.003	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.004	0.015	41.161	0.003	0.003	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.808	-0.918	43.678	-0.044	-0.044	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.027	-0.011	43.896	0.002	0.002	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.958	0.973	46.411	0.042	0.042	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.016	0.003	49.091	0.002	0.002	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.918	0.951	51.842	0.027	0.027	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.009	0.010	53.276	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.021	0.020	55.354	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.854	-0.951	57.232	-0.022	-0.022	0.000	0.000	0.000	0.000
44	A	44	TYR	0	-0.067	-0.053	50.206	0.002	0.002	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.878	0.920	55.753	0.021	0.021	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.020	-0.013	57.518	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	TRP	0	0.009	-0.002	53.441	0.001	0.001	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.032	0.011	52.906	0.001	0.001	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.002	0.000	57.004	0.001	0.001	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.009	0.007	59.665	0.001	0.001	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.015	-0.001	56.289	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.036	0.013	55.556	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.865	0.911	59.653	0.016	0.016	0.000	0.000	0.000	0.000
54	A	54	GLN	0	-0.048	-0.011	63.209	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	HIS	0	0.015	0.000	60.777	0.001	0.001	0.000	0.000	0.000	0.000
56	A	56	GLY	0	-0.043	-0.012	62.686	0.001	0.001	0.000	0.000	0.000	0.000
57	A	57	CYS	0	-0.113	-0.043	58.007	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	HIS	0	0.025	-0.010	59.356	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.901	0.947	52.675	0.007	0.007	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.031	-0.028	52.795	0.001	0.001	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.019	0.017	46.069	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.796	-0.885	46.154	-0.023	-0.023	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.003	-0.020	42.956	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.015	-0.004	41.590	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	CYS	0	-0.004	0.036	42.626	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.075	0.025	40.190	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.092	-0.067	41.266	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.063	0.018	43.230	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.034	0.001	46.263	0.002	0.002	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.748	-0.839	47.312	-0.026	-0.026	0.000	0.000	0.000	0.000
71	A	71	SER	0	0.006	-0.027	48.244	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.031	0.004	48.897	0.001	0.001	0.000	0.000	0.000	0.000
73	A	73	MET	0	-0.035	0.009	51.946	0.001	0.001	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.028	-0.024	52.267	0.001	0.001	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.025	0.009	52.433	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.858	-0.918	55.493	-0.025	-0.025	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.880	-0.920	58.044	-0.017	-0.017	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.001	-0.004	59.587	0.001	0.001	0.000	0.000	0.000	0.000
79	A	79	PHE	0	-0.081	-0.021	56.754	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.032	0.002	56.704	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.011	-0.014	50.740	0.001	0.001	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.011	-0.008	48.723	0.000	0.000	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.019	-0.032	46.268	0.001	0.001	0.000	0.000	0.000	0.000
84	A	84	VAL	0	0.033	0.024	41.829	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.812	-0.909	37.789	-0.035	-0.035	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.044	0.036	34.284	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	SER	0	-0.067	-0.030	33.930	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.778	-0.890	33.091	-0.045	-0.045	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.813	0.896	31.131	0.082	0.082	0.000	0.000	0.000	0.000
90	A	90	MET	0	-0.040	-0.016	35.196	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.155	0.090	38.204	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.902	0.963	36.763	0.067	0.067	0.000	0.000	0.000	0.000
93	A	93	TYR	0	-0.089	-0.065	38.078	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.064	0.055	42.647	0.001	0.001	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.021	0.003	41.210	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.911	0.946	41.591	0.052	0.052	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.847	-0.929	45.805	-0.033	-0.033	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.910	0.967	46.153	0.027	0.027	0.000	0.000	0.000	0.000
99	A	99	TRP	0	-0.001	-0.005	48.216	0.002	0.002	0.000	0.000	0.000	0.000
100	A	100	ASN	0	-0.044	-0.028	48.797	0.001	0.001	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.780	0.878	51.817	0.028	0.028	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.882	0.958	52.010	0.032	0.032	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.908	0.944	54.596	0.025	0.025	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.816	-0.874	57.482	-0.024	-0.024	0.000	0.000	0.000	0.000
105	A	105	PRO	0	-0.012	-0.032	57.976	0.000	0.000	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.022	0.015	58.027	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	PHE	0	0.039	0.005	52.509	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.916	-0.918	53.255	-0.021	-0.021	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.805	0.879	53.943	0.018	0.018	0.000	0.000	0.000	0.000
110	A	110	TRP	0	-0.025	0.002	47.822	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.020	-0.005	47.725	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.050	-0.025	43.513	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.884	-0.956	42.784	-0.021	-0.021	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.920	-0.955	37.206	-0.031	-0.031	0.000	0.000	0.000	0.000
115	A	115	ALA	0	-0.023	-0.025	38.584	0.003	0.003	0.000	0.000	0.000	0.000
116	A	116	ASN	0	0.022	0.009	32.823	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	117	TRP	0	0.004	-0.020	37.031	0.003	0.003	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.015	-0.022	33.614	0.003	0.003	0.000	0.000	0.000	0.000
119	A	119	THR	0	-0.047	-0.041	35.002	0.003	0.003	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.006	0.020	37.864	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.899	-0.961	41.065	0.003	0.003	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.784	0.879	39.543	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.773	-0.854	38.308	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	124	VAL	0	0.004	-0.006	41.197	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	125	PRO	0	-0.031	-0.005	44.780	0.002	0.002	0.000	0.000	0.000	0.000
126	A	126	ALA	0	0.010	-0.006	47.993	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	127	GLY	0	-0.024	-0.003	49.866	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.908	-0.960	53.046	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	GLY	0	-0.034	-0.026	52.581	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	PHE	0	-0.020	-0.002	49.441	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.769	-0.848	53.863	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.005	-0.008	54.328	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	VAL	0	0.009	0.019	47.876	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.015	-0.012	48.602	0.001	0.001	0.000	0.000	0.000	0.000
135	A	135	CYS	0	0.024	0.005	43.474	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	136	LEU	0	0.004	0.006	45.706	0.001	0.001	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.063	0.030	44.696	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	ASN	0	-0.087	-0.062	40.499	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	SER	0	0.053	0.016	39.897	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.043	0.030	38.755	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.041	-0.019	38.181	0.001	0.001	0.000	0.000	0.000	0.000
142	A	142	HIS	0	0.007	0.003	34.770	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.003	0.018	33.011	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	144	PRO	0	-0.011	0.000	29.400	0.002	0.002	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.867	-0.948	31.940	0.008	0.008	0.000	0.000	0.000	0.000
146	A	146	SER	0	-0.054	-0.051	27.017	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.826	0.883	27.847	-0.025	-0.025	0.000	0.000	0.000	0.000
148	A	148	GLY	0	-0.059	0.005	29.650	0.005	0.005	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.783	-0.852	31.475	0.023	0.023	0.000	0.000	0.000	0.000
150	A	150	GLN	0	0.077	0.054	34.237	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	SER	0	-0.054	-0.078	33.982	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.802	-0.895	30.554	0.003	0.003	0.000	0.000	0.000	0.000
153	A	153	HIS	0	0.011	0.002	34.753	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.815	0.867	38.011	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.035	-0.009	35.667	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	ALA	0	0.010	0.009	37.653	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.002	-0.002	39.567	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.928	0.968	41.472	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	159	ASN	0	-0.009	-0.002	39.543	0.002	0.002	0.000	0.000	0.000	0.000
160	A	160	ILE	0	0.050	0.045	41.826	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.068	0.046	45.025	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	SER	0	-0.146	-0.070	45.970	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	MET	0	0.022	0.020	45.507	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	VAL	0	-0.056	-0.018	49.119	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	165	ARG	1	0.889	0.955	52.199	0.007	0.007	0.000	0.000	0.000	0.000
166	A	166	PRO	0	0.050	0.010	55.317	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	GLY	0	-0.018	-0.012	57.752	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	GLY	0	-0.004	0.002	56.298	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.039	-0.040	55.298	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	LEU	0	0.002	0.012	47.642	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.035	-0.012	50.979	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	ILE	0	0.025	0.017	43.767	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.781	-0.866	46.052	-0.021	-0.021	0.000	0.000	0.000	0.000
174	A	174	HIS	0	0.036	0.027	43.332	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.948	0.984	42.538	0.032	0.032	0.000	0.000	0.000	0.000
176	A	176	ASN	0	-0.027	-0.006	44.991	0.003	0.003	0.000	0.000	0.000	0.000
177	A	177	TYR	0	0.048	0.007	38.911	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.793	-0.886	43.122	-0.011	-0.011	0.000	0.000	0.000	0.000
179	A	179	TYR	0	0.015	0.012	45.604	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	ILE	0	-0.001	0.004	40.678	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.029	-0.019	38.857	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.076	-0.034	41.969	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	THR	0	-0.029	-0.023	44.887	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	GLY	0	-0.017	-0.001	40.630	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	185	CYS	0	-0.042	-0.027	40.277	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	186	ALA	0	-0.018	-0.006	40.636	0.003	0.003	0.000	0.000	0.000	0.000
187	A	187	PRO	0	-0.012	-0.016	42.561	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	188	PRO	0	0.026	0.024	43.190	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	GLY	0	-0.002	0.002	44.815	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.949	0.956	46.947	0.029	0.029	0.000	0.000	0.000	0.000
191	A	191	ASN	0	0.002	0.023	46.039	0.003	0.003	0.000	0.000	0.000	0.000
192	A	192	ILE	0	0.016	0.026	48.601	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	TYR	0	-0.050	-0.063	47.603	0.001	0.001	0.000	0.000	0.000	0.000
194	A	194	TYR	0	-0.069	-0.072	47.947	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.977	1.001	49.244	0.030	0.030	0.000	0.000	0.000	0.000
196	A	196	SER	0	-0.032	-0.010	46.778	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.902	-0.952	48.443	-0.038	-0.038	0.000	0.000	0.000	0.000
198	A	198	LEU	0	-0.076	-0.028	42.296	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	199	THR	0	0.024	0.017	45.793	0.003	0.003	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.761	0.854	41.205	0.044	0.044	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.886	-0.929	40.043	-0.052	-0.052	0.000	0.000	0.000	0.000
202	A	202	ILE	0	-0.048	-0.036	38.115	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	203	THR	0	0.022	0.035	34.797	0.002	0.002	0.000	0.000	0.000	0.000
204	A	204	THR	0	-0.014	-0.018	35.780	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	205	SER	0	0.011	0.011	32.035	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	206	VAL	0	0.005	0.006	33.969	0.001	0.001	0.000	0.000	0.000	0.000
207	A	207	LEU	0	0.010	0.020	27.855	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	208	THR	0	0.014	0.008	32.113	0.002	0.002	0.000	0.000	0.000	0.000
209	A	209	VAL	0	0.013	0.004	29.425	0.000	0.000	0.000	0.000	0.000	0.000
210	A	210	ASN	0	0.013	-0.003	30.921	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	ASN	0	-0.009	-0.023	33.711	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	LYS	1	0.904	0.970	32.631	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	213	ALA	0	0.012	-0.007	34.811	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	214	HIS	0	0.017	0.014	29.932	0.002	0.002	0.000	0.000	0.000	0.000
215	A	215	MET	0	-0.017	-0.020	27.541	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	216	VAL	0	0.002	0.001	33.299	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	217	THR	0	-0.046	-0.038	29.794	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	218	LEU	0	0.015	0.008	32.859	0.001	0.001	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.799	-0.876	31.289	-0.087	-0.087	0.000	0.000	0.000	0.000
220	A	220	TYR	0	0.019	0.002	33.992	0.005	0.005	0.000	0.000	0.000	0.000
221	A	221	THR	0	0.016	0.017	35.650	-0.008	-0.008	0.000	0.000	0.000	0.000
222	A	222	VAL	0	-0.008	-0.023	37.618	0.005	0.005	0.000	0.000	0.000	0.000
223	A	223	GLN	0	0.038	0.030	39.652	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	224	VAL	0	-0.027	-0.032	39.618	0.003	0.003	0.000	0.000	0.000	0.000
225	A	225	PRO	0	0.033	-0.007	42.588	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	226	GLY	0	0.044	0.034	45.395	0.002	0.002	0.000	0.000	0.000	0.000
227	A	227	ALA	0	-0.044	-0.005	40.591	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	GLY	0	-0.015	-0.013	42.067	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	229	ARG	1	0.889	0.940	41.707	0.083	0.083	0.000	0.000	0.000	0.000
230	A	230	ASP	-1	-0.832	-0.917	46.018	-0.062	-0.062	0.000	0.000	0.000	0.000
231	A	231	GLY	0	-0.038	-0.013	48.716	0.003	0.003	0.000	0.000	0.000	0.000
232	A	232	ALA	0	-0.005	-0.008	46.508	0.000	0.000	0.000	0.000	0.000	0.000
233	A	233	PRO	0	0.016	0.034	44.566	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	234	GLY	0	-0.035	-0.024	40.671	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	235	PHE	0	-0.025	-0.028	38.687	0.004	0.004	0.000	0.000	0.000	0.000
236	A	236	SER	0	-0.013	-0.031	34.028	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	237	LYS	1	0.882	0.920	31.359	0.096	0.096	0.000	0.000	0.000	0.000
238	A	238	PHE	0	-0.033	-0.011	31.319	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	239	ARG	1	0.866	0.919	26.735	0.086	0.086	0.000	0.000	0.000	0.000
240	A	240	LEU	0	-0.016	0.002	30.967	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	241	SER	0	0.009	0.001	29.448	0.000	0.000	0.000	0.000	0.000	0.000
242	A	242	TYR	0	-0.010	-0.005	32.460	0.001	0.001	0.000	0.000	0.000	0.000
243	A	243	TYR	0	0.047	0.017	33.913	0.000	0.000	0.000	0.000	0.000	0.000
244	A	244	PRO	0	-0.051	-0.011	35.727	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	HIS	0	0.022	0.025	38.549	0.004	0.004	0.000	0.000	0.000	0.000
246	A	246	CYS	0	-0.011	-0.001	41.449	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	247	LEU	0	0.017	0.003	44.439	0.002	0.002	0.000	0.000	0.000	0.000
248	A	248	ALA	0	0.005	0.011	47.913	0.001	0.001	0.000	0.000	0.000	0.000
249	A	249	SER	0	0.057	0.024	43.051	0.001	0.001	0.000	0.000	0.000	0.000
250	A	250	PHE	0	0.023	0.006	42.956	0.001	0.001	0.000	0.000	0.000	0.000
251	A	251	THR	0	-0.034	-0.047	45.348	0.000	0.000	0.000	0.000	0.000	0.000
252	A	252	GLU	-1	-0.916	-0.938	45.534	0.007	0.007	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.028	0.016	41.081	0.001	0.001	0.000	0.000	0.000	0.000
254	A	254	VAL	0	-0.013	-0.027	45.371	0.001	0.001	0.000	0.000	0.000	0.000
255	A	255	GLN	0	-0.038	-0.031	47.321	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	GLU	-1	-0.821	-0.873	44.519	0.009	0.009	0.000	0.000	0.000	0.000
257	A	257	ALA	0	0.008	0.012	45.662	0.001	0.001	0.000	0.000	0.000	0.000
258	A	258	PHE	0	-0.025	-0.024	47.162	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	GLY	0	-0.050	-0.025	49.773	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	GLY	0	0.001	0.004	51.294	0.001	0.001	0.000	0.000	0.000	0.000
261	A	261	ARG	1	0.925	0.967	52.833	-0.007	-0.007	0.000	0.000	0.000	0.000
262	A	262	CYS	0	-0.067	-0.037	54.066	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	263	GLN	0	0.037	0.025	56.242	0.000	0.000	0.000	0.000	0.000	0.000
264	A	264	HIS	0	0.110	0.064	51.973	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	265	SER	0	-0.012	-0.004	55.286	0.000	0.000	0.000	0.000	0.000	0.000
266	A	266	VAL	0	-0.039	-0.009	51.974	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	267	LEU	0	-0.029	-0.017	54.176	0.000	0.000	0.000	0.000	0.000	0.000
268	A	268	GLY	0	0.045	-0.001	53.512	0.000	0.000	0.000	0.000	0.000	0.000
269	A	269	ASP	-1	-0.773	-0.854	52.142	-0.020	-0.020	0.000	0.000	0.000	0.000
270	A	270	PHE	0	0.013	0.000	53.221	0.000	0.000	0.000	0.000	0.000	0.000
271	A	271	LYS	1	0.863	0.956	56.785	0.018	0.018	0.000	0.000	0.000	0.000
272	A	272	PRO	0	0.037	0.006	57.920	0.000	0.000	0.000	0.000	0.000	0.000
273	A	273	TYR	0	0.011	0.011	54.291	0.000	0.000	0.000	0.000	0.000	0.000
274	A	274	ARG	1	0.955	0.980	57.958	0.010	0.010	0.000	0.000	0.000	0.000
275	A	275	PRO	0	0.075	0.024	55.920	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	276	GLY	0	-0.012	0.009	56.623	0.000	0.000	0.000	0.000	0.000	0.000
277	A	277	GLN	0	-0.075	-0.031	57.014	0.000	0.000	0.000	0.000	0.000	0.000
278	A	278	ALA	0	0.027	0.002	58.086	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	279	TYR	0	-0.087	-0.056	55.157	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	280	VAL	0	0.069	0.026	51.490	0.001	0.001	0.000	0.000	0.000	0.000
281	A	281	PRO	0	-0.051	0.003	51.789	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	282	CYS	0	-0.015	-0.021	48.839	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	283	TYR	0	-0.033	-0.053	45.330	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	284	PHE	0	0.020	0.008	47.747	0.001	0.001	0.000	0.000	0.000	0.000
285	A	285	ILE	0	-0.016	-0.012	48.857	0.000	0.000	0.000	0.000	0.000	0.000
286	A	286	HIS	1	0.785	0.879	48.216	0.010	0.010	0.000	0.000	0.000	0.000
287	A	287	VAL	0	0.015	0.013	51.573	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	288	LEU	0	-0.019	-0.014	51.187	0.001	0.001	0.000	0.000	0.000	0.000
289	A	289	LYS	1	0.885	0.949	54.399	0.005	0.005	0.000	0.000	0.000	0.000
290	A	290	LYS	1	0.831	0.907	51.094	0.002	0.002	0.000	0.000	0.000	0.000
291	A	291	THR	0	-0.007	0.007	56.172	0.000	0.000	0.000	0.000	0.000	0.000
292	A	292	GLY	0	-0.003	0.008	55.762	0.000	0.000	0.000	0.000	0.000	0.000

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