FMO DATABASE

FMODB ID: GNGR1

Calculation Name: 2O3I-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2O3I

Chain ID: A

ChEMBL ID:

UniProt ID: Q7NTB2

Base Structure: X-ray

Registration Date: 2023-06-20

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	379
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5901761.348286
FMO2-HF: Nuclear repulsion	5761594.334956
FMO2-HF: Total energy	-140167.01333
FMO2-MP2: Total energy	-140573.818103

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:2:ALA)

Summations of interaction energy for fragment #1(A:2:ALA)

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.
-25.138	-25.351	23.617	-12.089	-11.312	-0.108

Interaction energy analysis for fragmet #1(A:2:ALA)

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 : -0.023

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	4	GLU	-1	-0.833	-0.907	3.877	0.138	1.969	-0.017	-1.097	-0.717	0.003
4	A	5	LEU	0	-0.022	0.003	6.701	-0.162	-0.162	0.000	0.000	0.000	0.000
5	A	6	SER	0	-0.015	-0.026	10.111	0.081	0.081	0.000	0.000	0.000	0.000
6	A	7	PRO	0	0.058	0.009	13.553	-0.039	-0.039	0.000	0.000	0.000	0.000
7	A	8	SER	0	-0.033	-0.026	16.438	-0.018	-0.018	0.000	0.000	0.000	0.000
8	A	9	ASP	-1	-0.767	-0.844	12.513	0.011	0.011	0.000	0.000	0.000	0.000
9	A	10	LEU	0	0.010	0.005	14.002	-0.033	-0.033	0.000	0.000	0.000	0.000
10	A	11	GLU	-1	-0.733	-0.826	16.093	-0.046	-0.046	0.000	0.000	0.000	0.000
11	A	12	PRO	0	-0.025	-0.004	15.428	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	13	LEU	0	0.003	0.011	11.603	-0.014	-0.014	0.000	0.000	0.000	0.000
13	A	14	LEU	0	0.018	0.001	14.842	-0.017	-0.017	0.000	0.000	0.000	0.000
14	A	15	GLN	0	-0.025	-0.015	18.104	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	16	GLY	0	0.031	0.010	16.903	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	17	ALA	0	-0.026	-0.020	15.466	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	18	CYS	0	-0.080	-0.034	17.264	0.002	0.002	0.000	0.000	0.000	0.000
18	A	19	PHE	0	0.002	0.005	20.617	0.002	0.002	0.000	0.000	0.000	0.000
19	A	20	PHE	0	-0.008	-0.017	15.934	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.086	0.050	19.580	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	22	SER	0	-0.032	0.002	21.455	0.005	0.005	0.000	0.000	0.000	0.000
22	A	23	GLY	0	0.056	0.028	24.525	0.006	0.006	0.000	0.000	0.000	0.000
23	A	24	GLY	0	-0.052	-0.024	24.769	0.010	0.010	0.000	0.000	0.000	0.000
24	A	25	GLY	0	0.054	0.020	21.735	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	26	GLY	0	-0.038	-0.028	21.521	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	27	THR	0	-0.033	-0.010	23.891	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	28	MET	0	0.010	0.005	22.066	0.001	0.001	0.000	0.000	0.000	0.000
28	A	29	ILE	0	-0.021	0.005	24.094	0.005	0.005	0.000	0.000	0.000	0.000
29	A	30	SER	0	0.065	0.023	25.020	0.002	0.002	0.000	0.000	0.000	0.000
30	A	31	ALA	0	-0.034	0.002	20.209	0.005	0.005	0.000	0.000	0.000	0.000
31	A	32	ARG	1	0.795	0.849	21.263	0.038	0.038	0.000	0.000	0.000	0.000
32	A	33	HIS	0	-0.072	-0.037	23.327	0.008	0.008	0.000	0.000	0.000	0.000
33	A	34	LEU	0	0.010	0.005	20.922	0.007	0.007	0.000	0.000	0.000	0.000
34	A	35	ALA	0	0.004	-0.006	19.486	0.012	0.012	0.000	0.000	0.000	0.000
35	A	36	ALA	0	-0.030	-0.011	20.462	0.014	0.014	0.000	0.000	0.000	0.000
36	A	37	ASN	0	-0.044	-0.020	22.707	0.009	0.009	0.000	0.000	0.000	0.000
37	A	38	PHE	0	-0.063	-0.029	14.006	0.007	0.007	0.000	0.000	0.000	0.000
38	A	39	ARG	1	0.967	0.980	18.972	-0.090	-0.090	0.000	0.000	0.000	0.000
39	A	40	LYS	1	0.861	0.923	18.226	-0.236	-0.236	0.000	0.000	0.000	0.000
40	A	41	GLY	0	-0.070	-0.054	19.893	-0.019	-0.019	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.947	-0.961	22.356	0.099	0.099	0.000	0.000	0.000	0.000
42	A	43	TYR	0	0.003	-0.001	20.753	0.009	0.009	0.000	0.000	0.000	0.000
43	A	44	TYR	0	0.088	0.039	17.395	0.001	0.001	0.000	0.000	0.000	0.000
44	A	45	PRO	0	0.037	0.027	16.537	0.008	0.008	0.000	0.000	0.000	0.000
45	A	46	THR	0	-0.038	-0.025	12.473	0.023	0.023	0.000	0.000	0.000	0.000
46	A	47	ASP	-1	-0.844	-0.923	15.598	0.148	0.148	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.801	0.890	10.360	-0.500	-0.500	0.000	0.000	0.000	0.000
48	A	49	VAL	0	0.012	0.011	8.609	0.061	0.061	0.000	0.000	0.000	0.000
49	A	50	ARG	1	0.928	0.964	4.380	-1.791	-1.709	-0.001	-0.010	-0.070	0.000
50	A	51	VAL	0	0.001	0.000	4.130	-0.638	-0.039	0.000	-0.275	-0.323	0.000
51	A	52	VAL	0	0.005	0.003	1.928	-4.536	-7.263	12.156	-5.570	-3.859	-0.035
52	A	53	ASP	-1	-0.820	-0.913	2.890	0.911	0.689	0.162	0.804	-0.743	0.000
53	A	54	VAL	0	-0.044	-0.037	4.461	0.205	0.250	-0.001	-0.009	-0.035	0.000
54	A	55	ASP	-1	-0.886	-0.935	7.393	-0.679	-0.679	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.819	-0.898	1.902	-19.625	-19.446	11.318	-5.932	-5.565	-0.076
56	A	57	ALA	0	-0.036	-0.006	5.962	0.482	0.482	0.000	0.000	0.000	0.000
57	A	58	THR	0	-0.022	-0.041	8.266	0.110	0.110	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.947	-0.968	8.725	0.334	0.334	0.000	0.000	0.000	0.000
59	A	60	GLY	0	-0.039	-0.036	11.539	0.069	0.069	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.772	-0.852	13.202	-0.165	-0.165	0.000	0.000	0.000	0.000
61	A	62	CYS	0	-0.007	0.003	12.766	0.007	0.007	0.000	0.000	0.000	0.000
62	A	63	VAL	0	-0.017	-0.010	14.482	0.019	0.019	0.000	0.000	0.000	0.000
63	A	64	MET	0	-0.027	0.032	15.438	-0.016	-0.016	0.000	0.000	0.000	0.000
64	A	65	VAL	0	0.003	-0.013	15.636	0.031	0.031	0.000	0.000	0.000	0.000
65	A	66	ALA	0	0.024	0.000	17.782	-0.016	-0.016	0.000	0.000	0.000	0.000
66	A	67	TYR	0	-0.021	-0.047	20.465	0.015	0.015	0.000	0.000	0.000	0.000
67	A	68	MET	0	-0.025	0.001	23.669	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	69	GLY	0	0.054	0.004	26.840	0.007	0.007	0.000	0.000	0.000	0.000
69	A	70	ALA	0	-0.010	0.005	29.994	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	71	PRO	0	0.043	0.006	29.348	0.003	0.003	0.000	0.000	0.000	0.000
71	A	72	ASP	-1	-0.909	-0.950	30.431	-0.026	-0.026	0.000	0.000	0.000	0.000
72	A	73	ALA	0	0.000	0.018	32.180	0.004	0.004	0.000	0.000	0.000	0.000
73	A	74	ILE	0	0.044	0.019	25.785	0.003	0.003	0.000	0.000	0.000	0.000
74	A	75	ASN	0	-0.020	-0.012	27.758	0.001	0.001	0.000	0.000	0.000	0.000
75	A	76	GLN	0	-0.062	-0.034	29.547	0.006	0.006	0.000	0.000	0.000	0.000
76	A	77	VAL	0	-0.039	0.000	25.393	0.005	0.005	0.000	0.000	0.000	0.000
77	A	78	GLN	0	-0.033	-0.002	26.173	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	79	TRP	0	-0.002	-0.024	22.744	0.007	0.007	0.000	0.000	0.000	0.000
79	A	80	PRO	0	0.031	0.036	19.590	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	81	ASN	0	0.018	0.008	22.244	0.006	0.006	0.000	0.000	0.000	0.000
81	A	82	GLY	0	0.039	0.035	24.438	0.001	0.001	0.000	0.000	0.000	0.000
82	A	83	PRO	0	-0.010	-0.024	20.239	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	84	VAL	0	-0.014	0.001	19.243	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.905	-0.953	20.982	0.028	0.028	0.000	0.000	0.000	0.000
85	A	86	ALA	0	-0.003	-0.001	22.755	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	87	ALA	0	0.015	-0.003	18.071	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	88	LEU	0	-0.022	-0.004	20.142	0.007	0.007	0.000	0.000	0.000	0.000
88	A	89	ALA	0	-0.011	0.003	22.033	0.003	0.003	0.000	0.000	0.000	0.000
89	A	90	ALA	0	0.019	0.010	20.385	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	91	ARG	1	0.837	0.903	15.359	-0.120	-0.120	0.000	0.000	0.000	0.000
91	A	92	GLN	0	-0.034	-0.016	20.599	0.000	0.000	0.000	0.000	0.000	0.000
92	A	93	ARG	1	0.804	0.870	24.259	0.026	0.026	0.000	0.000	0.000	0.000
93	A	94	LEU	0	0.043	0.029	18.549	0.001	0.001	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.791	-0.879	20.411	0.083	0.083	0.000	0.000	0.000	0.000
95	A	96	SER	0	-0.110	-0.062	23.287	0.001	0.001	0.000	0.000	0.000	0.000
96	A	97	GLN	0	-0.048	-0.028	24.741	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	98	GLY	0	-0.025	-0.001	24.391	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	99	ARG	1	0.766	0.841	18.094	0.065	0.065	0.000	0.000	0.000	0.000
99	A	100	LYS	1	0.838	0.899	16.524	-0.101	-0.101	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.006	0.018	15.037	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	102	ALA	0	-0.003	-0.005	11.573	0.051	0.051	0.000	0.000	0.000	0.000
102	A	103	TYR	0	-0.017	0.014	6.816	0.078	0.078	0.000	0.000	0.000	0.000
103	A	104	VAL	0	0.000	-0.008	10.612	0.035	0.035	0.000	0.000	0.000	0.000
104	A	105	VAL	0	0.012	0.010	10.803	-0.090	-0.090	0.000	0.000	0.000	0.000
105	A	106	ALA	0	0.057	0.039	12.914	0.059	0.059	0.000	0.000	0.000	0.000
106	A	107	PRO	0	0.032	-0.002	15.057	-0.023	-0.023	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.837	-0.937	17.604	-0.141	-0.141	0.000	0.000	0.000	0.000
108	A	109	SER	0	-0.045	-0.042	15.138	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	110	GLY	0	0.059	0.018	16.776	0.017	0.017	0.000	0.000	0.000	0.000
110	A	111	ALA	0	-0.040	-0.006	17.723	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	112	LEU	0	0.003	0.002	18.843	0.006	0.006	0.000	0.000	0.000	0.000
112	A	113	GLY	0	0.009	0.021	17.286	0.004	0.004	0.000	0.000	0.000	0.000
113	A	114	PHE	0	0.051	0.004	11.923	0.006	0.006	0.000	0.000	0.000	0.000
114	A	115	VAL	0	0.004	0.027	13.603	0.007	0.007	0.000	0.000	0.000	0.000
115	A	116	VAL	0	0.044	0.012	15.752	0.024	0.024	0.000	0.000	0.000	0.000
116	A	117	ALA	0	0.031	0.016	13.045	0.023	0.023	0.000	0.000	0.000	0.000
117	A	118	SER	0	-0.011	-0.023	11.385	0.010	0.010	0.000	0.000	0.000	0.000
118	A	119	LEU	0	-0.013	-0.004	12.389	0.060	0.060	0.000	0.000	0.000	0.000
119	A	120	VAL	0	0.013	0.005	15.474	0.035	0.035	0.000	0.000	0.000	0.000
120	A	121	ALA	0	0.007	0.000	10.193	0.031	0.031	0.000	0.000	0.000	0.000
121	A	122	ALA	0	-0.016	-0.007	12.350	0.077	0.077	0.000	0.000	0.000	0.000
122	A	123	LYS	1	0.827	0.912	13.457	-0.069	-0.069	0.000	0.000	0.000	0.000
123	A	124	LEU	0	-0.021	-0.005	15.386	0.005	0.005	0.000	0.000	0.000	0.000
124	A	125	GLY	0	-0.030	0.003	13.153	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	126	LEU	0	-0.053	-0.014	10.984	0.036	0.036	0.000	0.000	0.000	0.000
126	A	127	ALA	0	-0.022	-0.008	5.530	0.255	0.255	0.000	0.000	0.000	0.000
127	A	128	VAL	0	0.003	0.002	7.208	-0.079	-0.079	0.000	0.000	0.000	0.000
128	A	129	VAL	0	0.027	0.004	6.324	-0.264	-0.264	0.000	0.000	0.000	0.000
129	A	130	ASP	-1	-0.757	-0.850	4.852	-0.371	-0.371	0.000	0.000	0.000	0.000
130	A	131	ALA	0	-0.002	-0.018	6.854	0.019	0.019	0.000	0.000	0.000	0.000
131	A	132	ASP	-1	-0.738	-0.824	10.442	-0.237	-0.237	0.000	0.000	0.000	0.000
132	A	133	GLY	0	0.050	0.034	14.091	-0.013	-0.013	0.000	0.000	0.000	0.000
133	A	134	ALA	0	0.002	-0.011	17.117	0.021	0.021	0.000	0.000	0.000	0.000
134	A	135	GLY	0	-0.027	-0.009	16.000	0.001	0.001	0.000	0.000	0.000	0.000
135	A	136	ARG	1	0.755	0.875	16.954	0.137	0.137	0.000	0.000	0.000	0.000
136	A	137	ALA	0	0.047	0.043	20.004	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	138	VAL	0	-0.043	-0.034	21.960	0.005	0.005	0.000	0.000	0.000	0.000
138	A	139	PRO	0	-0.004	0.028	24.840	0.001	0.001	0.000	0.000	0.000	0.000
139	A	140	SER	0	-0.015	-0.026	27.559	0.005	0.005	0.000	0.000	0.000	0.000
140	A	141	LEU	0	0.018	-0.008	23.958	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	142	PRO	0	-0.029	-0.022	25.013	-0.012	-0.012	0.000	0.000	0.000	0.000
142	A	143	MET	0	-0.052	-0.001	25.342	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	144	LEU	0	-0.010	0.008	19.863	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	145	THR	0	-0.018	-0.052	17.897	0.009	0.009	0.000	0.000	0.000	0.000
145	A	146	TYR	0	-0.040	-0.030	15.661	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	147	ALA	0	0.010	0.021	20.789	0.010	0.010	0.000	0.000	0.000	0.000
147	A	148	ALA	0	-0.012	-0.005	23.602	0.007	0.007	0.000	0.000	0.000	0.000
148	A	149	ALA	0	-0.032	-0.010	20.884	0.005	0.005	0.000	0.000	0.000	0.000
149	A	150	GLY	0	-0.029	-0.008	22.894	0.002	0.002	0.000	0.000	0.000	0.000
150	A	151	VAL	0	-0.026	-0.011	20.024	0.007	0.007	0.000	0.000	0.000	0.000
151	A	152	PRO	0	0.001	-0.017	23.356	0.008	0.008	0.000	0.000	0.000	0.000
152	A	153	PRO	0	0.002	0.014	24.381	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	154	THR	0	-0.007	-0.006	25.957	0.006	0.006	0.000	0.000	0.000	0.000
154	A	155	PRO	0	-0.048	-0.040	26.329	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	156	ALA	0	-0.012	0.023	25.260	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	157	PHE	0	-0.025	-0.020	23.790	0.009	0.009	0.000	0.000	0.000	0.000
157	A	158	LEU	0	0.042	0.024	25.510	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	159	ALA	0	0.013	-0.010	26.157	0.006	0.006	0.000	0.000	0.000	0.000
159	A	160	GLY	0	0.049	0.024	27.644	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	161	GLU	-1	-0.783	-0.887	26.652	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	162	SER	0	-0.044	-0.018	29.162	0.005	0.005	0.000	0.000	0.000	0.000
162	A	163	GLY	0	0.063	0.036	29.439	0.004	0.004	0.000	0.000	0.000	0.000
163	A	164	LEU	0	-0.075	-0.011	30.482	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	165	CYS	0	0.010	0.000	27.325	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	166	VAL	0	-0.006	-0.002	29.971	0.002	0.002	0.000	0.000	0.000	0.000
166	A	167	GLU	-1	-0.787	-0.844	28.963	-0.031	-0.031	0.000	0.000	0.000	0.000
167	A	168	LEU	0	-0.007	-0.006	29.815	0.002	0.002	0.000	0.000	0.000	0.000
168	A	169	GLY	0	0.048	0.005	29.951	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	170	VAL	0	0.000	-0.001	31.872	0.003	0.003	0.000	0.000	0.000	0.000
170	A	171	ARG	1	0.878	0.936	32.862	0.049	0.049	0.000	0.000	0.000	0.000
171	A	172	MET	0	0.027	0.027	34.602	0.005	0.005	0.000	0.000	0.000	0.000
172	A	173	PRO	0	0.039	0.024	36.799	0.000	0.000	0.000	0.000	0.000	0.000
173	A	174	PRO	0	-0.004	-0.020	38.612	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	175	PRO	0	-0.021	-0.019	37.780	0.001	0.001	0.000	0.000	0.000	0.000
175	A	176	ASP	-1	-0.867	-0.924	40.491	-0.045	-0.045	0.000	0.000	0.000	0.000
176	A	177	GLY	0	-0.020	-0.018	42.883	0.002	0.002	0.000	0.000	0.000	0.000
177	A	178	GLN	0	-0.038	-0.024	40.304	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	179	ARG	1	0.799	0.856	35.409	0.067	0.067	0.000	0.000	0.000	0.000
179	A	180	ARG	1	0.929	0.996	34.234	0.065	0.065	0.000	0.000	0.000	0.000
180	A	181	GLU	-1	-0.828	-0.874	34.850	-0.069	-0.069	0.000	0.000	0.000	0.000
181	A	182	ASP	-1	-0.764	-0.882	29.881	-0.092	-0.092	0.000	0.000	0.000	0.000
182	A	183	ILE	0	-0.064	-0.039	29.521	0.004	0.004	0.000	0.000	0.000	0.000
183	A	184	SER	0	-0.010	-0.019	27.335	0.000	0.000	0.000	0.000	0.000	0.000
184	A	185	THR	0	0.019	-0.013	29.160	0.000	0.000	0.000	0.000	0.000	0.000
185	A	186	VAL	0	-0.012	-0.007	31.907	0.004	0.004	0.000	0.000	0.000	0.000
186	A	187	VAL	0	0.005	-0.003	28.369	0.005	0.005	0.000	0.000	0.000	0.000
187	A	188	GLU	-1	-0.770	-0.861	28.759	-0.073	-0.073	0.000	0.000	0.000	0.000
188	A	189	GLN	0	-0.017	-0.017	30.733	0.006	0.006	0.000	0.000	0.000	0.000
189	A	190	MET	0	-0.058	-0.022	33.762	0.005	0.005	0.000	0.000	0.000	0.000
190	A	191	LEU	0	-0.011	-0.010	27.573	0.004	0.004	0.000	0.000	0.000	0.000
191	A	192	ARG	1	0.860	0.894	29.188	0.071	0.071	0.000	0.000	0.000	0.000
192	A	193	PRO	0	0.003	0.003	32.942	0.003	0.003	0.000	0.000	0.000	0.000
193	A	194	ILE	0	-0.005	0.027	33.340	0.004	0.004	0.000	0.000	0.000	0.000
194	A	195	LEU	0	-0.002	0.002	29.149	0.004	0.004	0.000	0.000	0.000	0.000
195	A	196	THR	0	-0.070	-0.050	33.591	0.002	0.002	0.000	0.000	0.000	0.000
196	A	197	ASN	0	0.001	0.015	36.878	0.004	0.004	0.000	0.000	0.000	0.000
197	A	198	PRO	0	0.022	-0.011	37.313	0.000	0.000	0.000	0.000	0.000	0.000
198	A	199	GLN	0	-0.064	-0.027	36.531	0.003	0.003	0.000	0.000	0.000	0.000
199	A	200	PHE	0	-0.042	-0.007	30.069	0.002	0.002	0.000	0.000	0.000	0.000
200	A	201	GLY	0	0.000	0.010	33.524	0.000	0.000	0.000	0.000	0.000	0.000
201	A	202	GLN	0	-0.009	-0.017	34.735	0.000	0.000	0.000	0.000	0.000	0.000
202	A	203	PHE	0	-0.041	-0.024	28.117	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	204	GLY	0	0.072	0.039	28.302	0.005	0.005	0.000	0.000	0.000	0.000
204	A	205	GLY	0	-0.021	-0.004	24.169	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	206	LEU	0	-0.015	-0.019	23.086	0.004	0.004	0.000	0.000	0.000	0.000
206	A	207	ALA	0	0.000	0.009	20.673	-0.008	-0.008	0.000	0.000	0.000	0.000
207	A	208	MET	0	-0.006	-0.003	20.814	0.013	0.013	0.000	0.000	0.000	0.000
208	A	209	TRP	0	0.025	0.005	20.175	-0.016	-0.016	0.000	0.000	0.000	0.000
209	A	210	MET	0	-0.008	0.006	19.063	-0.013	-0.013	0.000	0.000	0.000	0.000
210	A	211	MET	0	-0.059	-0.014	16.148	-0.009	-0.009	0.000	0.000	0.000	0.000
211	A	212	SER	0	0.025	0.004	16.098	-0.009	-0.009	0.000	0.000	0.000	0.000
212	A	213	PRO	0	0.053	0.010	12.768	-0.019	-0.019	0.000	0.000	0.000	0.000
213	A	214	ALA	0	-0.034	-0.015	14.227	-0.039	-0.039	0.000	0.000	0.000	0.000
214	A	215	GLN	0	0.003	0.025	17.267	0.006	0.006	0.000	0.000	0.000	0.000
215	A	216	LEU	0	0.032	0.011	11.367	0.000	0.000	0.000	0.000	0.000	0.000
216	A	217	GLY	0	0.030	0.019	13.405	-0.029	-0.029	0.000	0.000	0.000	0.000
217	A	218	GLY	0	-0.010	-0.007	14.418	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	219	ALA	0	0.028	0.007	16.904	0.019	0.019	0.000	0.000	0.000	0.000
219	A	220	LEU	0	-0.012	0.018	11.366	0.021	0.021	0.000	0.000	0.000	0.000
220	A	221	PRO	0	-0.001	0.005	13.316	-0.068	-0.068	0.000	0.000	0.000	0.000
221	A	222	VAL	0	-0.023	-0.012	14.491	0.012	0.012	0.000	0.000	0.000	0.000
222	A	223	ARG	1	0.818	0.882	9.238	0.648	0.648	0.000	0.000	0.000	0.000
223	A	224	GLY	0	0.056	0.039	7.851	0.074	0.074	0.000	0.000	0.000	0.000
224	A	225	THR	0	-0.093	-0.073	8.896	0.074	0.074	0.000	0.000	0.000	0.000
225	A	226	LEU	0	0.022	0.023	7.780	0.082	0.082	0.000	0.000	0.000	0.000
226	A	227	SER	0	-0.021	-0.058	6.566	0.104	0.104	0.000	0.000	0.000	0.000
227	A	228	ARG	1	0.823	0.915	8.615	0.319	0.319	0.000	0.000	0.000	0.000
228	A	229	ALA	0	-0.006	0.006	12.039	0.043	0.043	0.000	0.000	0.000	0.000
229	A	230	LEU	0	0.012	0.003	9.585	0.035	0.035	0.000	0.000	0.000	0.000
230	A	231	LYS	1	0.776	0.879	11.965	0.194	0.194	0.000	0.000	0.000	0.000
231	A	232	LEU	0	-0.012	-0.013	13.650	0.022	0.022	0.000	0.000	0.000	0.000
232	A	233	GLY	0	0.044	0.019	15.937	0.017	0.017	0.000	0.000	0.000	0.000
233	A	234	ARG	1	0.843	0.893	11.223	0.069	0.069	0.000	0.000	0.000	0.000
234	A	235	ALA	0	0.016	0.025	17.454	0.012	0.012	0.000	0.000	0.000	0.000
235	A	236	LEU	0	-0.016	-0.019	19.730	0.009	0.009	0.000	0.000	0.000	0.000
236	A	237	GLN	0	-0.016	-0.007	19.378	0.005	0.005	0.000	0.000	0.000	0.000
237	A	238	ASP	-1	-0.858	-0.915	19.776	-0.027	-0.027	0.000	0.000	0.000	0.000
238	A	239	GLY	0	-0.047	-0.015	22.875	0.004	0.004	0.000	0.000	0.000	0.000
239	A	240	LYS	1	0.795	0.865	19.806	0.042	0.042	0.000	0.000	0.000	0.000
240	A	241	VAL	0	0.003	0.013	22.515	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	242	LYS	1	0.796	0.885	25.446	0.028	0.028	0.000	0.000	0.000	0.000
242	A	243	THR	0	0.042	0.010	28.990	0.002	0.002	0.000	0.000	0.000	0.000
243	A	244	ALA	0	0.043	0.004	28.693	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	245	GLU	-1	-0.946	-0.969	28.775	-0.054	-0.054	0.000	0.000	0.000	0.000
245	A	246	ALA	0	0.004	0.000	27.000	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	247	MET	0	-0.001	0.010	22.478	-0.008	-0.008	0.000	0.000	0.000	0.000
247	A	248	LEU	0	0.004	0.003	23.799	-0.009	-0.009	0.000	0.000	0.000	0.000
248	A	249	ASP	-1	-0.779	-0.868	25.014	-0.074	-0.074	0.000	0.000	0.000	0.000
249	A	250	PHE	0	-0.027	-0.012	17.119	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	251	LEU	0	-0.019	-0.014	19.409	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	252	ARG	1	0.867	0.928	19.860	0.072	0.072	0.000	0.000	0.000	0.000
252	A	253	ARG	1	0.809	0.892	21.006	0.072	0.072	0.000	0.000	0.000	0.000
253	A	254	GLU	-1	-0.892	-0.938	16.814	-0.121	-0.121	0.000	0.000	0.000	0.000
254	A	255	LEU	0	-0.050	-0.028	13.622	-0.019	-0.019	0.000	0.000	0.000	0.000
255	A	256	ASP	-1	-0.901	-0.929	16.384	-0.174	-0.174	0.000	0.000	0.000	0.000
256	A	257	ILE	0	-0.023	-0.002	16.879	0.000	0.000	0.000	0.000	0.000	0.000
257	A	258	LYS	1	0.809	0.867	20.527	0.129	0.129	0.000	0.000	0.000	0.000
258	A	259	GLY	0	0.019	0.014	24.291	0.000	0.000	0.000	0.000	0.000	0.000
259	A	260	LYS	1	0.858	0.924	25.602	0.082	0.082	0.000	0.000	0.000	0.000
260	A	261	LEU	0	0.002	0.002	29.397	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	262	LEU	0	-0.057	-0.018	31.251	0.001	0.001	0.000	0.000	0.000	0.000
262	A	263	PHE	0	0.016	-0.013	33.929	0.003	0.003	0.000	0.000	0.000	0.000
263	A	264	GLY	0	0.026	0.031	35.055	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	265	PRO	0	-0.006	-0.011	34.686	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	266	ALA	0	-0.037	-0.009	36.268	0.002	0.002	0.000	0.000	0.000	0.000
266	A	267	THR	0	-0.035	-0.029	38.281	0.001	0.001	0.000	0.000	0.000	0.000
267	A	268	LEU	0	0.048	0.021	34.358	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	269	ALA	0	0.000	0.009	38.941	0.003	0.003	0.000	0.000	0.000	0.000
269	A	270	SER	0	0.006	0.007	40.429	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	271	PRO	0	-0.043	-0.014	39.134	0.001	0.001	0.000	0.000	0.000	0.000
271	A	282	GLY	0	0.025	0.012	36.584	0.001	0.001	0.000	0.000	0.000	0.000
272	A	283	LYS	1	0.945	0.964	36.667	0.034	0.034	0.000	0.000	0.000	0.000
273	A	284	VAL	0	0.019	0.023	34.097	0.003	0.003	0.000	0.000	0.000	0.000
274	A	285	VAL	0	-0.012	-0.014	37.353	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	286	LEU	0	0.002	0.008	35.045	0.001	0.001	0.000	0.000	0.000	0.000
276	A	287	GLU	-1	-0.906	-0.964	39.430	-0.032	-0.032	0.000	0.000	0.000	0.000
277	A	288	ASP	-1	-0.821	-0.917	41.385	-0.035	-0.035	0.000	0.000	0.000	0.000
278	A	289	GLY	0	0.002	0.014	43.430	0.000	0.000	0.000	0.000	0.000	0.000
279	A	290	GLU	-1	-0.962	-0.983	47.261	-0.026	-0.026	0.000	0.000	0.000	0.000
280	A	291	ARG	1	0.879	0.936	42.707	0.039	0.039	0.000	0.000	0.000	0.000
281	A	292	ARG	1	0.938	0.973	42.890	0.037	0.037	0.000	0.000	0.000	0.000
282	A	293	CYS	0	-0.014	0.011	37.264	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	294	THR	0	-0.069	-0.052	38.683	0.004	0.004	0.000	0.000	0.000	0.000
284	A	295	VAL	0	0.027	0.019	32.088	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	296	LEU	0	-0.008	-0.008	34.770	0.004	0.004	0.000	0.000	0.000	0.000
286	A	297	TYR	0	-0.004	-0.012	31.511	-0.004	-0.004	0.000	0.000	0.000	0.000
287	A	298	GLN	0	-0.033	-0.005	31.077	0.007	0.007	0.000	0.000	0.000	0.000
288	A	299	ASN	0	-0.045	-0.028	28.722	0.008	0.008	0.000	0.000	0.000	0.000
289	A	300	GLU	-1	-0.763	-0.884	25.255	-0.083	-0.083	0.000	0.000	0.000	0.000
290	A	301	SER	0	-0.029	-0.012	27.942	0.006	0.006	0.000	0.000	0.000	0.000
291	A	302	LEU	0	-0.022	-0.008	28.508	-0.008	-0.008	0.000	0.000	0.000	0.000
292	A	303	LEU	0	0.029	0.013	30.914	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	304	ALA	0	-0.004	0.009	33.433	0.002	0.002	0.000	0.000	0.000	0.000
294	A	305	TRP	0	0.055	0.029	35.226	0.000	0.000	0.000	0.000	0.000	0.000
295	A	306	ASP	-1	-0.752	-0.878	38.935	-0.041	-0.041	0.000	0.000	0.000	0.000
296	A	307	SER	0	-0.038	-0.033	41.476	0.001	0.001	0.000	0.000	0.000	0.000
297	A	308	ALA	0	-0.043	-0.010	44.849	0.001	0.001	0.000	0.000	0.000	0.000
298	A	309	LEU	0	-0.053	-0.020	40.806	0.000	0.000	0.000	0.000	0.000	0.000
299	A	310	SER	0	-0.014	-0.009	44.149	0.000	0.000	0.000	0.000	0.000	0.000
300	A	311	HIS	0	-0.019	-0.008	39.524	0.001	0.001	0.000	0.000	0.000	0.000
301	A	312	PRO	0	-0.001	0.013	36.175	0.002	0.002	0.000	0.000	0.000	0.000
302	A	313	LEU	0	-0.064	-0.040	35.504	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	314	ALA	0	-0.002	-0.011	30.900	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	315	THR	0	-0.002	-0.010	31.773	0.005	0.005	0.000	0.000	0.000	0.000
305	A	316	ALA	0	0.004	0.023	28.309	-0.005	-0.005	0.000	0.000	0.000	0.000
306	A	317	PRO	0	0.035	0.011	25.363	0.005	0.005	0.000	0.000	0.000	0.000
307	A	318	ASP	-1	-0.770	-0.845	25.340	-0.122	-0.122	0.000	0.000	0.000	0.000
308	A	319	ALA	0	-0.013	-0.004	22.929	0.005	0.005	0.000	0.000	0.000	0.000
309	A	320	ILE	0	-0.016	-0.022	25.081	0.005	0.005	0.000	0.000	0.000	0.000
310	A	321	SER	0	-0.018	-0.030	23.767	0.001	0.001	0.000	0.000	0.000	0.000
311	A	322	TYR	0	-0.033	-0.034	26.997	0.003	0.003	0.000	0.000	0.000	0.000
312	A	323	PHE	0	-0.022	-0.005	25.588	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	324	VAL	0	-0.011	0.004	28.892	0.003	0.003	0.000	0.000	0.000	0.000
314	A	325	GLU	-1	-0.800	-0.898	30.530	-0.045	-0.045	0.000	0.000	0.000	0.000
315	A	326	GLY	0	0.011	0.013	32.495	0.003	0.003	0.000	0.000	0.000	0.000
316	A	327	GLU	-1	-0.816	-0.909	31.294	-0.026	-0.026	0.000	0.000	0.000	0.000
317	A	328	GLY	0	0.015	0.012	30.196	0.001	0.001	0.000	0.000	0.000	0.000
318	A	329	GLN	0	-0.012	-0.015	24.425	0.002	0.002	0.000	0.000	0.000	0.000
319	A	330	HIS	1	0.883	0.940	25.843	0.044	0.044	0.000	0.000	0.000	0.000
320	A	331	VAL	0	-0.003	0.021	22.524	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	332	PHE	0	0.042	-0.002	25.969	0.004	0.004	0.000	0.000	0.000	0.000
322	A	333	SER	0	0.027	-0.007	25.503	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	334	ASN	0	0.002	-0.032	27.124	0.008	0.008	0.000	0.000	0.000	0.000
324	A	335	GLY	0	0.003	0.016	29.442	0.004	0.004	0.000	0.000	0.000	0.000
325	A	336	ASP	-1	-0.782	-0.880	26.428	-0.049	-0.049	0.000	0.000	0.000	0.000
326	A	337	LEU	0	-0.025	0.000	29.740	0.003	0.003	0.000	0.000	0.000	0.000
327	A	338	SER	0	-0.002	0.015	32.504	0.004	0.004	0.000	0.000	0.000	0.000
328	A	339	GLY	0	0.010	-0.011	34.510	0.001	0.001	0.000	0.000	0.000	0.000
329	A	340	ASN	0	-0.043	-0.030	37.122	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	341	ASP	-1	-0.788	-0.851	40.016	-0.019	-0.019	0.000	0.000	0.000	0.000
331	A	342	HIS	0	-0.064	-0.041	41.961	0.000	0.000	0.000	0.000	0.000	0.000
332	A	343	GLY	0	0.013	-0.005	40.870	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	344	LEU	0	-0.025	-0.014	36.246	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	345	ASP	-1	-0.771	-0.895	33.397	-0.025	-0.025	0.000	0.000	0.000	0.000
335	A	346	PRO	0	-0.017	-0.029	35.777	0.000	0.000	0.000	0.000	0.000	0.000
336	A	347	SER	0	-0.046	0.008	33.046	0.000	0.000	0.000	0.000	0.000	0.000
337	A	348	VAL	0	-0.006	-0.007	32.594	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	349	ARG	1	0.813	0.910	35.174	0.025	0.025	0.000	0.000	0.000	0.000
339	A	350	GLY	0	0.000	-0.003	38.887	0.002	0.002	0.000	0.000	0.000	0.000
340	A	351	ARG	1	0.692	0.841	31.213	0.033	0.033	0.000	0.000	0.000	0.000
341	A	352	LYS	1	0.836	0.914	36.901	0.034	0.034	0.000	0.000	0.000	0.000
342	A	353	ALA	0	0.018	0.002	33.627	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	354	ALA	0	0.002	0.007	31.691	0.001	0.001	0.000	0.000	0.000	0.000
344	A	355	VAL	0	-0.010	0.003	31.233	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	356	ILE	0	-0.004	-0.008	26.398	0.001	0.001	0.000	0.000	0.000	0.000
346	A	357	ALA	0	0.024	0.016	27.341	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	358	LEU	0	-0.009	-0.019	20.996	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	359	PRO	0	-0.022	0.006	23.392	0.001	0.001	0.000	0.000	0.000	0.000
349	A	360	ALA	0	0.022	0.002	22.592	-0.012	-0.012	0.000	0.000	0.000	0.000
350	A	361	ALA	0	0.026	0.018	18.408	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	362	ALA	0	0.050	0.019	20.325	0.006	0.006	0.000	0.000	0.000	0.000
352	A	363	PRO	0	-0.007	-0.008	18.229	0.015	0.015	0.000	0.000	0.000	0.000
353	A	364	LEU	0	-0.005	0.003	20.541	0.009	0.009	0.000	0.000	0.000	0.000
354	A	365	SER	0	-0.084	-0.033	23.508	0.015	0.015	0.000	0.000	0.000	0.000
355	A	366	GLU	-1	-0.907	-0.968	25.893	-0.125	-0.125	0.000	0.000	0.000	0.000
356	A	367	GLY	0	0.021	0.007	27.283	-0.005	-0.005	0.000	0.000	0.000	0.000
357	A	368	LEU	0	-0.010	-0.017	27.494	0.005	0.005	0.000	0.000	0.000	0.000
358	A	369	ILE	0	0.027	0.034	23.411	0.006	0.006	0.000	0.000	0.000	0.000
359	A	370	LEU	0	0.008	0.020	26.815	0.007	0.007	0.000	0.000	0.000	0.000
360	A	371	GLN	0	-0.035	-0.027	29.263	0.006	0.006	0.000	0.000	0.000	0.000
361	A	372	SER	0	0.029	0.009	28.469	0.005	0.005	0.000	0.000	0.000	0.000
362	A	373	PHE	0	0.050	-0.001	24.774	0.005	0.005	0.000	0.000	0.000	0.000
363	A	374	ALA	0	-0.027	-0.006	30.342	0.006	0.006	0.000	0.000	0.000	0.000
364	A	375	ASP	-1	-0.776	-0.868	33.547	-0.067	-0.067	0.000	0.000	0.000	0.000
365	A	376	GLU	-1	-0.844	-0.903	30.849	-0.070	-0.070	0.000	0.000	0.000	0.000
366	A	377	LEU	0	-0.031	-0.025	32.064	0.005	0.005	0.000	0.000	0.000	0.000
367	A	378	ALA	0	-0.012	-0.002	35.182	0.004	0.004	0.000	0.000	0.000	0.000
368	A	379	GLN	0	-0.075	-0.047	35.092	0.006	0.006	0.000	0.000	0.000	0.000
369	A	380	LEU	0	-0.041	-0.013	34.359	0.003	0.003	0.000	0.000	0.000	0.000
370	A	381	GLY	0	-0.030	-0.004	38.279	0.002	0.002	0.000	0.000	0.000	0.000
371	A	382	TYR	0	-0.074	-0.059	36.380	0.004	0.004	0.000	0.000	0.000	0.000
372	A	383	LEU	0	-0.004	-0.004	38.256	-0.003	-0.003	0.000	0.000	0.000	0.000
373	A	384	GLY	0	-0.017	0.006	39.463	0.001	0.001	0.000	0.000	0.000	0.000
374	A	385	PRO	0	-0.017	-0.009	37.118	-0.003	-0.003	0.000	0.000	0.000	0.000
375	A	386	TYR	0	-0.004	-0.024	27.465	0.001	0.001	0.000	0.000	0.000	0.000
376	A	387	ALA	0	-0.022	-0.021	33.202	0.002	0.002	0.000	0.000	0.000	0.000
377	A	388	PRO	0	-0.002	0.012	28.786	0.001	0.001	0.000	0.000	0.000	0.000
378	A	389	VAL	0	-0.031	-0.018	28.044	0.006	0.006	0.000	0.000	0.000	0.000
379	A	390	ASP	-1	-0.818	-0.873	26.905	-0.105	-0.105	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)