FMO DATABASE

FMODB ID: 85Q1Y

Calculation Name: 1GG3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1GG3

Chain ID: A

ChEMBL ID:

UniProt ID: P11171

Base Structure: X-ray

Registration Date: 2023-06-26

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	279
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3962426.418546
FMO2-HF: Nuclear repulsion	3849150.805021
FMO2-HF: Total energy	-113275.613525
FMO2-MP2: Total energy	-113606.860341

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:MET)

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

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.
-24.889	-18.356	15.508	-7.32	-14.723	-0.057

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.075 / q_NPA : -0.052

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	CYS	0	-0.075	-0.034	3.792	-1.992	-0.172	-0.018	-0.710	-1.091	-0.001
4	A	4	LYS	1	0.932	0.973	5.552	2.117	2.117	0.000	0.000	0.000	0.000
5	A	5	VAL	0	-0.021	-0.018	9.041	0.069	0.069	0.000	0.000	0.000	0.000
6	A	6	SER	0	-0.037	-0.013	11.636	0.147	0.147	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.043	-0.011	15.085	-0.018	-0.018	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.058	-0.040	17.573	0.055	0.055	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.819	-0.912	20.930	-0.568	-0.568	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.924	-0.958	20.449	-0.445	-0.445	0.000	0.000	0.000	0.000
11	A	11	THR	0	0.027	0.049	17.844	0.012	0.012	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.068	-0.044	12.808	-0.106	-0.106	0.000	0.000	0.000	0.000
13	A	13	TYR	0	0.043	0.026	11.070	0.041	0.041	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.839	-0.938	9.748	-1.481	-1.481	0.000	0.000	0.000	0.000
15	A	15	CYS	0	-0.024	-0.001	7.653	0.040	0.040	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.038	0.017	2.462	-2.000	-1.028	0.412	-0.505	-0.879	0.001
17	A	17	VAL	0	-0.002	0.018	2.631	1.329	2.813	0.197	-0.542	-1.139	-0.002
18	A	18	GLU	-1	-0.879	-0.948	1.984	-8.712	-10.482	7.509	-3.143	-2.597	-0.034
19	A	19	LYS	1	0.937	0.944	2.796	-4.632	-3.387	0.355	-0.422	-1.179	0.001
20	A	20	HIS	0	-0.063	-0.034	3.681	0.793	0.914	0.007	0.111	-0.240	0.000
21	A	21	ALA	0	0.075	0.057	5.514	0.375	0.375	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.884	0.943	7.309	0.892	0.892	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.079	0.020	9.326	-0.311	-0.311	0.000	0.000	0.000	0.000
24	A	24	GLN	0	0.078	0.041	10.853	-0.140	-0.140	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.924	-0.962	12.025	-0.979	-0.979	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.046	-0.003	9.367	0.028	0.028	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.036	0.009	7.194	-0.029	-0.029	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.910	0.980	9.635	1.194	1.194	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.886	0.957	13.253	0.868	0.868	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.038	-0.015	9.494	0.064	0.064	0.000	0.000	0.000	0.000
31	A	31	CYS	0	-0.034	-0.041	12.750	0.074	0.074	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.833	-0.904	14.355	-0.811	-0.811	0.000	0.000	0.000	0.000
33	A	33	HIS	0	0.011	-0.009	15.271	0.083	0.083	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.058	-0.010	14.966	0.068	0.068	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.005	-0.012	17.169	0.093	0.093	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.063	-0.022	19.939	0.065	0.065	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.031	-0.017	20.881	0.046	0.046	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.856	-0.910	22.137	-0.505	-0.505	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.858	-0.918	24.348	-0.370	-0.370	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.863	-0.936	19.540	-0.745	-0.745	0.000	0.000	0.000	0.000
41	A	41	TYR	0	-0.084	-0.062	21.865	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	42	PHE	0	0.027	0.012	23.269	0.006	0.006	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.051	-0.064	22.962	-0.036	-0.036	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.016	0.032	20.394	-0.026	-0.026	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.013	-0.025	17.626	-0.019	-0.019	0.000	0.000	0.000	0.000
46	A	46	ILE	0	0.011	0.031	11.490	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	47	TRP	0	-0.049	-0.010	14.275	0.063	0.063	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.833	-0.905	11.202	-1.095	-1.095	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.034	-0.029	13.300	0.049	0.049	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.017	-0.009	15.841	0.025	0.025	0.000	0.000	0.000	0.000
51	A	51	THR	0	-0.017	-0.010	18.173	0.033	0.033	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.046	-0.037	20.894	0.018	0.018	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.955	1.012	18.397	0.472	0.472	0.000	0.000	0.000	0.000
54	A	54	THR	0	-0.037	-0.050	15.759	0.127	0.127	0.000	0.000	0.000	0.000
55	A	55	TRP	0	-0.011	0.027	15.647	-0.057	-0.057	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.035	0.031	9.651	0.074	0.074	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.904	-0.989	13.775	-0.539	-0.539	0.000	0.000	0.000	0.000
58	A	58	SER	0	0.049	-0.011	13.633	-0.132	-0.132	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.005	0.006	14.459	-0.045	-0.045	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.858	0.926	13.086	0.531	0.531	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.864	-0.936	7.942	-0.308	-0.308	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.052	0.032	5.887	0.391	0.391	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.982	1.004	4.863	-3.023	-3.023	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.859	0.907	6.243	0.395	0.395	0.000	0.000	0.000	0.000
65	A	65	GLN	0	-0.046	-0.014	9.658	0.236	0.236	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.074	0.074	5.403	0.069	0.069	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.886	0.947	7.828	0.053	0.053	0.000	0.000	0.000	0.000
68	A	68	GLY	0	-0.022	-0.006	8.499	-0.068	-0.068	0.000	0.000	0.000	0.000
69	A	69	VAL	0	0.012	-0.003	8.088	0.009	0.009	0.000	0.000	0.000	0.000
70	A	70	PRO	0	-0.015	0.009	5.586	-0.145	-0.145	0.000	0.000	0.000	0.000
71	A	71	TRP	0	0.012	-0.002	2.470	-6.439	-3.762	7.047	-2.105	-7.619	-0.022
72	A	72	ASN	0	0.013	0.005	5.215	-0.608	-0.624	-0.001	-0.004	0.021	0.000
73	A	73	PHE	0	-0.009	-0.031	6.531	0.044	0.044	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.032	-0.010	11.482	0.047	0.047	0.000	0.000	0.000	0.000
75	A	75	PHE	0	0.040	0.016	15.008	-0.049	-0.049	0.000	0.000	0.000	0.000
76	A	76	ASN	0	-0.058	-0.040	16.728	0.029	0.029	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.074	0.089	20.033	-0.025	-0.025	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.715	0.856	19.796	0.612	0.612	0.000	0.000	0.000	0.000
79	A	79	PHE	0	-0.059	0.005	23.103	0.038	0.038	0.000	0.000	0.000	0.000
80	A	80	TYR	0	-0.046	-0.056	26.098	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	81	PRO	0	0.034	0.048	29.039	0.018	0.018	0.000	0.000	0.000	0.000
82	A	82	PRO	0	-0.021	0.001	31.583	0.006	0.006	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.814	-0.934	35.185	-0.212	-0.212	0.000	0.000	0.000	0.000
84	A	84	PRO	0	0.009	0.000	32.928	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.051	0.044	34.307	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	86	GLN	0	-0.087	-0.035	35.644	0.004	0.004	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.081	-0.031	29.601	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	88	THR	0	-0.009	-0.006	31.107	0.022	0.022	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.890	-0.962	27.495	-0.398	-0.398	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.877	-0.969	31.410	-0.283	-0.283	0.000	0.000	0.000	0.000
91	A	91	ILE	0	0.049	0.046	25.878	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.010	-0.032	26.579	-0.031	-0.031	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.844	0.931	27.700	0.278	0.278	0.000	0.000	0.000	0.000
94	A	94	TYR	0	0.050	0.044	25.686	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	95	TYR	0	0.041	0.003	22.561	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.051	-0.025	25.875	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	97	CYS	0	0.017	0.018	27.926	0.017	0.017	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.041	0.028	24.107	0.008	0.008	0.000	0.000	0.000	0.000
99	A	99	GLN	0	0.020	0.023	22.952	-0.055	-0.055	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.038	-0.011	25.878	0.017	0.017	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.961	0.994	28.621	0.345	0.345	0.000	0.000	0.000	0.000
102	A	102	GLN	0	0.007	0.011	23.273	0.047	0.047	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.870	-0.919	26.604	-0.379	-0.379	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.024	-0.022	28.378	0.018	0.018	0.000	0.000	0.000	0.000
105	A	105	VAL	0	0.020	0.027	28.628	0.022	0.022	0.000	0.000	0.000	0.000
106	A	106	ALA	0	-0.042	-0.017	26.817	0.011	0.011	0.000	0.000	0.000	0.000
107	A	107	GLY	0	-0.025	-0.017	28.884	0.005	0.005	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.822	0.911	24.543	0.391	0.391	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.001	-0.006	30.297	0.002	0.002	0.000	0.000	0.000	0.000
110	A	110	PRO	0	-0.033	-0.001	33.227	0.005	0.005	0.000	0.000	0.000	0.000
111	A	111	CYS	0	-0.002	-0.013	36.303	0.002	0.002	0.000	0.000	0.000	0.000
112	A	112	SER	0	0.012	0.011	39.259	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	PHE	0	0.088	0.053	41.461	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.004	0.009	43.306	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	115	THR	0	0.006	-0.021	39.341	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.005	0.004	36.629	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.073	0.027	39.315	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.038	0.007	41.600	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	119	LEU	0	0.005	0.036	36.238	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.037	0.013	36.947	-0.010	-0.010	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.026	-0.057	37.727	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	122	TYR	0	0.006	-0.018	38.098	0.001	0.001	0.000	0.000	0.000	0.000
123	A	123	THR	0	-0.030	-0.011	33.100	-0.015	-0.015	0.000	0.000	0.000	0.000
124	A	124	ILE	0	0.010	-0.005	35.134	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	125	GLN	0	-0.016	0.003	37.406	0.008	0.008	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.021	-0.025	33.722	0.007	0.007	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.971	-0.983	30.147	-0.334	-0.334	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.052	-0.014	33.904	0.001	0.001	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.012	0.021	37.107	0.004	0.004	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.858	-0.941	39.624	-0.154	-0.154	0.000	0.000	0.000	0.000
131	A	131	TYR	0	-0.021	-0.023	43.077	0.006	0.006	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.773	-0.884	43.879	-0.135	-0.135	0.000	0.000	0.000	0.000
133	A	133	PRO	0	-0.066	-0.038	45.190	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.881	-0.963	42.167	-0.148	-0.148	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.087	0.003	40.405	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	136	HIS	0	-0.147	-0.095	42.597	0.003	0.003	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.050	0.039	43.679	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	138	VAL	0	-0.063	-0.010	44.677	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.938	-1.040	42.878	-0.126	-0.126	0.000	0.000	0.000	0.000
140	A	140	TYR	0	0.070	0.021	39.948	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	VAL	0	-0.013	-0.026	37.791	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.042	-0.016	37.174	-0.013	-0.013	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.889	-0.927	33.921	-0.188	-0.188	0.000	0.000	0.000	0.000
144	A	144	PHE	0	-0.092	-0.051	31.941	-0.023	-0.023	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.850	0.928	26.068	0.352	0.352	0.000	0.000	0.000	0.000
146	A	146	LEU	0	0.032	-0.006	31.948	-0.014	-0.014	0.000	0.000	0.000	0.000
147	A	147	ALA	0	-0.066	-0.049	34.687	0.002	0.002	0.000	0.000	0.000	0.000
148	A	148	PRO	0	-0.037	-0.002	32.776	0.002	0.002	0.000	0.000	0.000	0.000
149	A	149	ASN	0	-0.077	-0.032	33.799	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	150	GLN	0	0.112	0.066	34.749	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	151	THR	0	-0.018	-0.006	37.953	0.005	0.005	0.000	0.000	0.000	0.000
152	A	152	LYS	1	1.058	1.021	41.644	0.122	0.122	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.914	-0.947	43.809	-0.115	-0.115	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.061	-0.051	39.236	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.880	-0.947	39.468	-0.163	-0.163	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.881	-0.941	42.417	-0.126	-0.126	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.888	0.954	44.900	0.123	0.123	0.000	0.000	0.000	0.000
158	A	158	VAL	0	-0.008	0.020	39.708	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	159	MET	0	0.015	0.038	42.383	0.002	0.002	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.953	-0.973	44.464	-0.116	-0.116	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.058	-0.037	44.098	0.003	0.003	0.000	0.000	0.000	0.000
162	A	162	HIS	0	0.040	0.054	41.363	0.005	0.005	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.867	0.952	43.925	0.128	0.128	0.000	0.000	0.000	0.000
164	A	164	SER	0	-0.136	-0.062	47.165	0.003	0.003	0.000	0.000	0.000	0.000
165	A	165	TYR	0	-0.044	-0.028	42.265	0.003	0.003	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.994	0.987	45.584	0.133	0.133	0.000	0.000	0.000	0.000
167	A	167	SER	0	-0.113	-0.066	45.134	0.002	0.002	0.000	0.000	0.000	0.000
168	A	168	MET	0	-0.027	0.020	41.095	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.002	-0.029	38.945	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	170	PRO	0	0.085	0.022	34.882	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.061	0.042	35.183	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	172	GLN	0	-0.020	0.004	36.177	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.029	0.013	37.373	0.003	0.003	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.807	-0.920	32.553	-0.304	-0.304	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.036	-0.028	35.569	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.863	-0.921	37.604	-0.178	-0.178	0.000	0.000	0.000	0.000
177	A	177	PHE	0	-0.010	0.002	33.114	0.003	0.003	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.045	-0.045	32.126	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.825	-0.905	36.034	-0.207	-0.207	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.064	-0.049	39.253	0.016	0.016	0.000	0.000	0.000	0.000
181	A	181	ALA	0	-0.009	-0.013	34.664	0.005	0.005	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.776	0.908	36.195	0.208	0.208	0.000	0.000	0.000	0.000
183	A	183	LYS	1	0.869	0.929	37.131	0.181	0.181	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.035	0.014	36.350	0.010	0.010	0.000	0.000	0.000	0.000
185	A	185	SER	0	-0.007	0.002	37.851	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	186	MET	0	-0.057	-0.058	34.115	0.001	0.001	0.000	0.000	0.000	0.000
187	A	187	TYR	0	0.006	-0.031	32.421	-0.023	-0.023	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.041	0.009	29.645	0.004	0.004	0.000	0.000	0.000	0.000
189	A	189	VAL	0	-0.095	-0.047	30.668	0.007	0.007	0.000	0.000	0.000	0.000
190	A	190	ASP	-1	-0.868	-0.945	24.892	-0.386	-0.386	0.000	0.000	0.000	0.000
191	A	191	LEU	0	0.030	0.013	28.076	0.022	0.022	0.000	0.000	0.000	0.000
192	A	192	HIS	0	-0.082	-0.028	24.753	0.006	0.006	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.980	0.983	28.908	0.179	0.179	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.081	-0.047	30.341	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.934	0.975	32.999	0.103	0.103	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.816	-0.920	36.456	-0.103	-0.103	0.000	0.000	0.000	0.000
197	A	197	LEU	0	-0.079	-0.039	38.791	0.006	0.006	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.855	-0.927	41.374	-0.067	-0.067	0.000	0.000	0.000	0.000
199	A	199	GLY	0	-0.109	-0.043	40.420	0.003	0.003	0.000	0.000	0.000	0.000
200	A	200	VAL	0	-0.025	0.000	40.588	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.854	-0.950	36.978	-0.112	-0.112	0.000	0.000	0.000	0.000
202	A	202	ILE	0	-0.057	0.001	35.196	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	203	ILE	0	-0.035	-0.034	32.492	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.020	-0.004	31.763	0.002	0.002	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.052	0.016	31.462	-0.008	-0.008	0.000	0.000	0.000	0.000
206	A	206	VAL	0	-0.034	-0.021	28.707	0.013	0.013	0.000	0.000	0.000	0.000
207	A	207	CYS	0	0.058	0.057	30.504	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	208	SER	0	0.113	0.053	31.821	0.014	0.014	0.000	0.000	0.000	0.000
209	A	209	SER	0	-0.028	-0.017	33.354	0.015	0.015	0.000	0.000	0.000	0.000
210	A	210	GLY	0	0.032	-0.032	35.249	0.010	0.010	0.000	0.000	0.000	0.000
211	A	211	LEU	0	-0.011	0.003	32.914	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	212	LEU	0	-0.052	-0.015	34.884	0.017	0.017	0.000	0.000	0.000	0.000
213	A	213	VAL	0	-0.014	-0.002	35.621	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	214	TYR	0	0.015	0.001	35.601	0.002	0.002	0.000	0.000	0.000	0.000
215	A	215	LYS	1	0.990	0.975	38.793	0.107	0.107	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.855	-0.882	39.693	-0.107	-0.107	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.892	0.899	40.657	0.127	0.127	0.000	0.000	0.000	0.000
218	A	218	LEU	0	0.064	0.025	40.928	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	219	ARG	1	1.000	1.050	40.411	0.149	0.149	0.000	0.000	0.000	0.000
220	A	220	ILE	0	-0.040	-0.072	41.339	0.002	0.002	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.000	0.016	40.915	0.004	0.004	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.926	0.945	39.577	0.160	0.160	0.000	0.000	0.000	0.000
223	A	223	PHE	0	0.038	0.012	37.820	0.005	0.005	0.000	0.000	0.000	0.000
224	A	224	PRO	0	-0.042	-0.019	37.810	-0.011	-0.011	0.000	0.000	0.000	0.000
225	A	225	TRP	0	0.087	0.077	31.857	0.010	0.010	0.000	0.000	0.000	0.000
226	A	226	PRO	0	-0.064	-0.020	37.096	0.005	0.005	0.000	0.000	0.000	0.000
227	A	227	LYS	1	0.899	0.955	39.527	0.131	0.131	0.000	0.000	0.000	0.000
228	A	228	VAL	0	-0.021	-0.027	35.636	0.006	0.006	0.000	0.000	0.000	0.000
229	A	229	LEU	0	0.046	0.015	38.007	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	230	LYS	1	0.850	0.906	34.989	0.114	0.114	0.000	0.000	0.000	0.000
231	A	231	ILE	0	0.051	0.036	30.818	0.002	0.002	0.000	0.000	0.000	0.000
232	A	232	SER	0	-0.090	-0.046	31.275	0.003	0.003	0.000	0.000	0.000	0.000
233	A	233	TYR	0	0.048	0.011	25.653	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	234	LYS	1	0.997	1.017	31.142	0.067	0.067	0.000	0.000	0.000	0.000
235	A	235	ARG	1	0.966	1.000	28.839	0.054	0.054	0.000	0.000	0.000	0.000
236	A	236	SER	0	-0.015	-0.012	29.774	-0.008	-0.008	0.000	0.000	0.000	0.000
237	A	237	SER	0	-0.076	-0.053	30.767	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	238	PHE	0	0.053	0.027	30.589	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	239	PHE	0	-0.016	-0.015	32.656	0.010	0.010	0.000	0.000	0.000	0.000
240	A	240	ILE	0	0.042	0.038	34.740	-0.009	-0.009	0.000	0.000	0.000	0.000
241	A	241	LYN	0	0.037	0.021	36.631	0.009	0.009	0.000	0.000	0.000	0.000
242	A	242	ILE	0	0.012	0.029	39.780	-0.007	-0.007	0.000	0.000	0.000	0.000
243	A	243	ARG	1	0.876	0.947	42.654	0.095	0.095	0.000	0.000	0.000	0.000
244	A	244	PRO	0	-0.041	0.004	45.022	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	245	GLY	0	-0.064	-0.034	47.495	0.000	0.000	0.000	0.000	0.000	0.000
246	A	246	GLU	-1	-0.873	-0.922	48.604	-0.091	-0.091	0.000	0.000	0.000	0.000
247	A	247	GLN	0	-0.019	-0.014	50.905	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	248	GLU	-1	-0.794	-0.914	51.539	-0.093	-0.093	0.000	0.000	0.000	0.000
249	A	249	GLN	0	-0.020	0.016	52.440	0.001	0.001	0.000	0.000	0.000	0.000
250	A	250	TYR	0	-0.065	-0.051	49.630	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.900	-0.976	45.269	-0.100	-0.100	0.000	0.000	0.000	0.000
252	A	252	SER	0	-0.008	-0.001	44.590	0.001	0.001	0.000	0.000	0.000	0.000
253	A	253	THR	0	0.026	-0.005	39.542	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	254	ILE	0	0.002	0.033	39.633	0.005	0.005	0.000	0.000	0.000	0.000
255	A	255	GLY	0	0.012	-0.015	37.353	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	256	PHE	0	0.046	0.024	34.440	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	LYS	1	0.885	0.943	32.746	0.087	0.087	0.000	0.000	0.000	0.000
258	A	258	LEU	0	0.011	0.030	27.848	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	259	PRO	0	0.043	-0.002	27.739	0.014	0.014	0.000	0.000	0.000	0.000
260	A	260	SER	0	0.033	0.018	24.894	0.011	0.011	0.000	0.000	0.000	0.000
261	A	261	TYR	0	0.029	0.004	21.739	-0.008	-0.008	0.000	0.000	0.000	0.000
262	A	262	ARG	1	0.972	0.998	19.570	0.123	0.123	0.000	0.000	0.000	0.000
263	A	263	ALA	0	0.030	0.015	23.260	-0.027	-0.027	0.000	0.000	0.000	0.000
264	A	264	ALA	0	0.052	0.017	25.036	-0.018	-0.018	0.000	0.000	0.000	0.000
265	A	265	LYS	1	0.924	0.971	20.630	0.198	0.198	0.000	0.000	0.000	0.000
266	A	266	LYS	1	0.923	0.969	20.247	0.358	0.358	0.000	0.000	0.000	0.000
267	A	267	LEU	0	0.060	0.028	23.162	-0.020	-0.020	0.000	0.000	0.000	0.000
268	A	268	TRP	0	-0.049	-0.031	24.261	-0.011	-0.011	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.865	0.927	19.259	0.439	0.439	0.000	0.000	0.000	0.000
270	A	270	VAL	0	0.050	0.029	23.189	-0.010	-0.010	0.000	0.000	0.000	0.000
271	A	271	CYS	0	-0.034	-0.017	25.044	0.004	0.004	0.000	0.000	0.000	0.000
272	A	272	VAL	0	-0.014	0.000	26.698	0.006	0.006	0.000	0.000	0.000	0.000
273	A	273	GLU	-1	-0.891	-0.924	21.539	-0.507	-0.507	0.000	0.000	0.000	0.000
274	A	274	HIS	0	0.057	0.017	26.109	0.003	0.003	0.000	0.000	0.000	0.000
275	A	275	HIS	0	-0.051	-0.025	28.828	0.008	0.008	0.000	0.000	0.000	0.000
276	A	276	THR	0	-0.060	-0.053	28.027	0.020	0.020	0.000	0.000	0.000	0.000
277	A	277	PHE	0	-0.022	0.001	26.460	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	278	PHE	0	0.008	0.013	29.153	0.004	0.004	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.976	0.993	32.762	0.213	0.213	0.000	0.000	0.000	0.000

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