FMO DATABASE

FMODB ID: 3JZNL

Calculation Name: 3G7K-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3G7K

Chain ID: A

ChEMBL ID:

UniProt ID: Q0QLE6

Base Structure: X-ray

Registration Date: 2023-09-22

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	-6009615.667255
FMO2-HF: Nuclear repulsion	5866542.386882
FMO2-HF: Total energy	-143073.280373
FMO2-MP2: Total energy	-143483.390586

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:SER)

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

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.
-2.176	0.789	0.008	-1.426	-1.546	0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / 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	GLN	0	0.009	-0.003	3.436	-0.516	1.717	0.001	-1.106	-1.127	0.002
4	A	5	MET	0	-0.061	-0.027	4.526	3.239	3.320	0.000	-0.021	-0.060	0.000
5	A	6	ARG	1	0.907	0.954	7.256	-2.854	-2.854	0.000	0.000	0.000	0.000
6	A	7	ILE	0	0.014	0.015	9.561	-0.021	-0.021	0.000	0.000	0.000	0.000
7	A	8	PRO	0	-0.011	0.001	13.227	-0.013	-0.013	0.000	0.000	0.000	0.000
8	A	9	CYS	0	-0.028	-0.005	16.242	-0.074	-0.074	0.000	0.000	0.000	0.000
9	A	10	VAL	0	0.054	0.036	18.558	0.011	0.011	0.000	0.000	0.000	0.000
10	A	11	ILE	0	0.009	0.013	19.729	-0.023	-0.023	0.000	0.000	0.000	0.000
11	A	12	MET	0	-0.019	-0.005	23.649	0.003	0.003	0.000	0.000	0.000	0.000
12	A	13	ARG	1	0.824	0.913	27.478	-0.115	-0.115	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.027	0.015	30.678	0.006	0.006	0.000	0.000	0.000	0.000
14	A	15	GLY	0	0.077	0.036	32.979	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	16	THR	0	-0.002	0.005	36.251	0.001	0.001	0.000	0.000	0.000	0.000
16	A	17	SER	0	-0.024	-0.009	32.203	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	18	LYS	1	0.939	0.975	25.471	-0.112	-0.112	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.066	0.026	26.545	-0.014	-0.014	0.000	0.000	0.000	0.000
19	A	20	ILE	0	-0.043	-0.015	20.133	0.018	0.018	0.000	0.000	0.000	0.000
20	A	21	PHE	0	0.018	0.000	23.329	-0.021	-0.021	0.000	0.000	0.000	0.000
21	A	22	LEU	0	-0.003	0.000	19.008	0.038	0.038	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.915	0.944	21.446	-0.415	-0.415	0.000	0.000	0.000	0.000
23	A	24	GLY	0	0.015	0.005	22.026	0.015	0.015	0.000	0.000	0.000	0.000
24	A	25	ASN	0	-0.042	-0.031	21.119	-0.030	-0.030	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.873	-0.927	17.754	0.522	0.522	0.000	0.000	0.000	0.000
26	A	27	LEU	0	0.009	-0.006	16.820	0.055	0.055	0.000	0.000	0.000	0.000
27	A	28	PRO	0	-0.025	-0.007	16.394	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	29	ALA	0	0.021	0.015	18.877	-0.019	-0.019	0.000	0.000	0.000	0.000
29	A	30	ASP	-1	-0.840	-0.909	20.600	0.017	0.017	0.000	0.000	0.000	0.000
30	A	31	GLN	0	0.012	-0.014	21.678	0.028	0.028	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.855	-0.915	22.124	-0.084	-0.084	0.000	0.000	0.000	0.000
32	A	33	LEU	0	-0.042	-0.039	15.155	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	34	ARG	1	0.834	0.911	18.310	-0.185	-0.185	0.000	0.000	0.000	0.000
34	A	35	ASP	-1	-0.712	-0.834	20.129	0.084	0.084	0.000	0.000	0.000	0.000
35	A	36	LYS	1	0.849	0.927	17.440	0.107	0.107	0.000	0.000	0.000	0.000
36	A	37	VAL	0	-0.028	-0.021	14.599	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	38	ILE	0	0.006	0.013	16.898	0.028	0.028	0.000	0.000	0.000	0.000
38	A	39	LEU	0	0.011	0.006	19.635	0.002	0.002	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.739	0.843	12.870	0.241	0.241	0.000	0.000	0.000	0.000
40	A	41	ILE	0	-0.020	0.000	15.569	0.022	0.022	0.000	0.000	0.000	0.000
41	A	42	PHE	0	0.007	-0.008	16.830	0.011	0.011	0.000	0.000	0.000	0.000
42	A	43	GLY	0	0.002	0.018	18.533	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	44	SER	0	-0.067	-0.038	19.425	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	45	PRO	0	-0.022	-0.003	21.176	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	46	ASP	-1	-0.774	-0.902	22.490	-0.139	-0.139	0.000	0.000	0.000	0.000
46	A	47	VAL	0	-0.010	-0.001	24.470	0.020	0.020	0.000	0.000	0.000	0.000
47	A	48	ARG	1	0.832	0.895	22.916	0.134	0.134	0.000	0.000	0.000	0.000
48	A	49	GLN	0	-0.012	-0.020	22.373	0.023	0.023	0.000	0.000	0.000	0.000
49	A	50	ILE	0	-0.039	-0.014	19.566	0.016	0.016	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.876	-0.920	14.820	-0.306	-0.306	0.000	0.000	0.000	0.000
51	A	52	GLY	0	0.036	0.010	16.456	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	53	LEU	0	-0.053	-0.030	16.582	0.011	0.011	0.000	0.000	0.000	0.000
53	A	54	ALA	0	-0.040	0.002	19.317	0.008	0.008	0.000	0.000	0.000	0.000
54	A	55	GLY	0	-0.016	-0.021	22.848	0.001	0.001	0.000	0.000	0.000	0.000
55	A	56	ALA	0	-0.033	-0.002	25.732	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	57	ASP	-1	-0.753	-0.852	27.517	0.025	0.025	0.000	0.000	0.000	0.000
57	A	58	PRO	0	0.080	0.028	29.689	0.013	0.013	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.066	-0.030	31.700	0.009	0.009	0.000	0.000	0.000	0.000
59	A	60	THR	0	-0.063	-0.048	27.274	0.011	0.011	0.000	0.000	0.000	0.000
60	A	61	SER	0	-0.020	0.001	25.705	0.017	0.017	0.000	0.000	0.000	0.000
61	A	62	LYS	1	0.803	0.913	26.747	-0.073	-0.073	0.000	0.000	0.000	0.000
62	A	63	LEU	0	0.011	0.002	22.606	0.020	0.020	0.000	0.000	0.000	0.000
63	A	64	ALA	0	-0.001	0.005	25.708	-0.018	-0.018	0.000	0.000	0.000	0.000
64	A	65	ILE	0	-0.020	-0.009	23.655	0.028	0.028	0.000	0.000	0.000	0.000
65	A	66	ILE	0	0.000	0.008	25.786	-0.020	-0.020	0.000	0.000	0.000	0.000
66	A	67	GLY	0	0.004	-0.011	26.443	0.029	0.029	0.000	0.000	0.000	0.000
67	A	68	PRO	0	0.010	-0.006	28.314	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	69	SER	0	0.008	0.024	31.545	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	70	THR	0	-0.050	-0.028	34.155	0.001	0.001	0.000	0.000	0.000	0.000
70	A	71	HIS	0	-0.010	0.002	35.928	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	72	PRO	0	-0.039	-0.024	39.406	0.005	0.005	0.000	0.000	0.000	0.000
72	A	73	ASP	-1	-0.897	-0.946	42.046	0.078	0.078	0.000	0.000	0.000	0.000
73	A	74	ALA	0	-0.019	-0.018	38.480	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	75	ASP	-1	-0.866	-0.915	36.730	0.125	0.125	0.000	0.000	0.000	0.000
75	A	76	VAL	0	-0.087	-0.051	31.681	0.012	0.012	0.000	0.000	0.000	0.000
76	A	77	ASP	-1	-0.753	-0.838	31.661	0.110	0.110	0.000	0.000	0.000	0.000
77	A	78	TYR	0	-0.015	-0.026	30.536	0.018	0.018	0.000	0.000	0.000	0.000
78	A	79	THR	0	0.011	0.005	28.463	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	80	PHE	0	-0.007	-0.009	28.719	0.013	0.013	0.000	0.000	0.000	0.000
80	A	81	ALA	0	0.038	0.016	26.882	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	82	GLN	0	0.037	0.025	28.343	0.015	0.015	0.000	0.000	0.000	0.000
82	A	83	VAL	0	-0.004	0.009	23.221	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	84	SER	0	0.012	0.025	26.608	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	85	ILE	0	0.003	0.020	26.028	0.001	0.001	0.000	0.000	0.000	0.000
85	A	86	THR	0	0.006	-0.024	26.656	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.860	-0.926	27.825	-0.087	-0.087	0.000	0.000	0.000	0.000
87	A	88	ALA	0	-0.052	-0.024	24.223	0.011	0.011	0.000	0.000	0.000	0.000
88	A	89	VAL	0	-0.008	-0.002	25.519	0.006	0.006	0.000	0.000	0.000	0.000
89	A	90	VAL	0	-0.008	-0.014	24.168	0.007	0.007	0.000	0.000	0.000	0.000
90	A	91	ASP	-1	-0.785	-0.885	27.500	0.027	0.027	0.000	0.000	0.000	0.000
91	A	92	TYR	0	-0.009	-0.043	25.283	0.020	0.020	0.000	0.000	0.000	0.000
92	A	93	ASN	0	-0.054	-0.020	31.958	0.006	0.006	0.000	0.000	0.000	0.000
93	A	94	GLY	0	0.048	0.016	35.087	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	95	ASN	0	0.047	0.034	34.925	0.014	0.014	0.000	0.000	0.000	0.000
95	A	96	CYS	0	-0.057	-0.021	33.444	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	97	GLY	0	0.059	0.028	35.297	0.008	0.008	0.000	0.000	0.000	0.000
97	A	98	ASN	0	-0.048	-0.011	35.081	0.003	0.003	0.000	0.000	0.000	0.000
98	A	99	ILE	0	0.042	0.011	29.768	0.005	0.005	0.000	0.000	0.000	0.000
99	A	100	SER	0	0.003	-0.010	32.522	0.009	0.009	0.000	0.000	0.000	0.000
100	A	101	ALA	0	0.069	0.034	34.868	0.005	0.005	0.000	0.000	0.000	0.000
101	A	102	GLY	0	-0.025	-0.013	31.294	0.005	0.005	0.000	0.000	0.000	0.000
102	A	103	VAL	0	-0.036	-0.016	31.138	0.015	0.015	0.000	0.000	0.000	0.000
103	A	104	GLY	0	0.067	0.045	32.331	0.008	0.008	0.000	0.000	0.000	0.000
104	A	105	PRO	0	0.013	-0.006	32.322	0.008	0.008	0.000	0.000	0.000	0.000
105	A	106	PHE	0	0.012	0.007	24.513	0.014	0.014	0.000	0.000	0.000	0.000
106	A	107	ALA	0	0.006	-0.005	29.611	0.016	0.016	0.000	0.000	0.000	0.000
107	A	108	ILE	0	0.020	0.016	31.617	0.005	0.005	0.000	0.000	0.000	0.000
108	A	109	ASP	-1	-0.830	-0.921	28.922	0.215	0.215	0.000	0.000	0.000	0.000
109	A	110	GLU	-1	-0.847	-0.903	24.583	0.350	0.350	0.000	0.000	0.000	0.000
110	A	111	SER	0	-0.085	-0.042	28.047	0.008	0.008	0.000	0.000	0.000	0.000
111	A	112	PHE	0	-0.056	-0.025	25.811	0.002	0.002	0.000	0.000	0.000	0.000
112	A	113	VAL	0	0.045	0.031	31.503	-0.011	-0.011	0.000	0.000	0.000	0.000
113	A	114	LYS	1	0.852	0.922	34.864	-0.130	-0.130	0.000	0.000	0.000	0.000
114	A	115	ALA	0	0.082	0.049	35.972	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	116	VAL	0	-0.069	-0.040	37.742	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	117	GLU	-1	-0.826	-0.891	41.123	0.124	0.124	0.000	0.000	0.000	0.000
117	A	118	PRO	0	-0.022	-0.032	43.272	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	119	MET	0	-0.012	-0.005	42.799	0.000	0.000	0.000	0.000	0.000	0.000
119	A	120	THR	0	-0.002	0.000	38.516	0.002	0.002	0.000	0.000	0.000	0.000
120	A	121	ARG	1	0.844	0.921	40.851	-0.083	-0.083	0.000	0.000	0.000	0.000
121	A	122	VAL	0	-0.026	-0.016	35.848	0.006	0.006	0.000	0.000	0.000	0.000
122	A	123	CYS	0	-0.067	-0.017	39.320	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	124	ILE	0	0.002	-0.017	34.923	0.008	0.008	0.000	0.000	0.000	0.000
124	A	125	HIS	0	0.037	-0.001	35.768	-0.016	-0.016	0.000	0.000	0.000	0.000
125	A	126	ASN	0	-0.065	-0.047	33.978	0.001	0.001	0.000	0.000	0.000	0.000
126	A	127	THR	0	0.018	-0.024	31.934	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	128	ASN	0	-0.093	-0.055	31.783	0.004	0.004	0.000	0.000	0.000	0.000
128	A	129	THR	0	-0.070	-0.044	35.311	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	130	GLY	0	0.007	0.017	38.266	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	131	LYS	1	0.783	0.896	39.961	-0.056	-0.056	0.000	0.000	0.000	0.000
131	A	132	LEU	0	-0.002	-0.009	39.831	0.007	0.007	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.045	-0.025	37.331	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	134	TYR	0	-0.023	-0.016	40.686	0.006	0.006	0.000	0.000	0.000	0.000
134	A	135	ALA	0	0.074	0.029	38.636	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-0.904	-0.945	40.673	0.085	0.085	0.000	0.000	0.000	0.000
136	A	137	VAL	0	-0.005	0.000	36.715	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	138	GLU	-1	-0.850	-0.933	40.120	0.097	0.097	0.000	0.000	0.000	0.000
138	A	139	VAL	0	-0.088	-0.053	37.592	0.009	0.009	0.000	0.000	0.000	0.000
139	A	140	GLU	-1	-0.810	-0.897	38.267	0.109	0.109	0.000	0.000	0.000	0.000
140	A	141	ASP	-1	-0.912	-0.946	36.647	0.151	0.151	0.000	0.000	0.000	0.000
141	A	142	GLY	0	-0.083	-0.037	35.653	0.011	0.011	0.000	0.000	0.000	0.000
142	A	143	LYS	1	0.829	0.908	28.486	-0.231	-0.231	0.000	0.000	0.000	0.000
143	A	144	ALA	0	0.040	0.023	33.659	-0.012	-0.012	0.000	0.000	0.000	0.000
144	A	145	LYS	1	0.783	0.892	35.127	-0.109	-0.109	0.000	0.000	0.000	0.000
145	A	146	VAL	0	0.000	-0.013	33.131	0.002	0.002	0.000	0.000	0.000	0.000
146	A	147	SER	0	-0.031	-0.029	36.558	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	148	GLY	0	0.063	0.023	39.481	0.001	0.001	0.000	0.000	0.000	0.000
148	A	149	ASP	-1	-0.924	-0.941	42.818	0.075	0.075	0.000	0.000	0.000	0.000
149	A	150	CYS	0	-0.009	0.009	42.697	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	151	LYS	1	0.840	0.922	42.466	-0.054	-0.054	0.000	0.000	0.000	0.000
151	A	152	ILE	0	0.007	0.000	38.698	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	153	ASP	-1	-0.807	-0.892	41.954	0.049	0.049	0.000	0.000	0.000	0.000
153	A	154	GLY	0	0.021	0.000	39.745	0.001	0.001	0.000	0.000	0.000	0.000
154	A	155	VAL	0	-0.086	-0.039	36.622	0.004	0.004	0.000	0.000	0.000	0.000
155	A	156	PRO	0	-0.007	-0.009	36.874	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	157	GLY	0	-0.016	-0.003	38.804	0.006	0.006	0.000	0.000	0.000	0.000
157	A	158	THR	0	-0.020	-0.026	40.894	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	159	ASN	0	-0.046	-0.023	37.031	0.008	0.008	0.000	0.000	0.000	0.000
159	A	160	ALA	0	0.061	0.043	38.884	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	161	PRO	0	-0.016	-0.003	40.084	0.001	0.001	0.000	0.000	0.000	0.000
161	A	162	GLU	-1	-0.839	-0.937	37.558	0.119	0.119	0.000	0.000	0.000	0.000
162	A	163	LEU	0	-0.032	-0.004	41.349	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	164	MET	0	-0.025	0.002	38.254	0.006	0.006	0.000	0.000	0.000	0.000
164	A	165	ASP	-1	-0.814	-0.894	42.848	0.060	0.060	0.000	0.000	0.000	0.000
165	A	166	PHE	0	0.008	0.005	39.728	0.004	0.004	0.000	0.000	0.000	0.000
166	A	167	SER	0	-0.011	-0.023	44.775	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	168	ASP	-1	-0.835	-0.906	44.690	0.062	0.062	0.000	0.000	0.000	0.000
168	A	169	THR	0	-0.051	-0.046	42.357	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	170	ALA	0	0.015	0.005	45.109	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	171	GLY	0	-0.031	-0.014	47.583	0.001	0.001	0.000	0.000	0.000	0.000
171	A	172	ALA	0	-0.007	0.010	42.017	0.000	0.000	0.000	0.000	0.000	0.000
172	A	173	ALA	0	0.020	0.012	42.013	0.003	0.003	0.000	0.000	0.000	0.000
173	A	174	THR	0	-0.046	-0.049	43.304	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	175	GLY	0	-0.008	0.007	46.795	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	176	LYS	1	0.780	0.888	48.651	-0.022	-0.022	0.000	0.000	0.000	0.000
176	A	177	VAL	0	0.063	0.033	50.565	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	178	LEU	0	0.039	0.029	51.698	0.000	0.000	0.000	0.000	0.000	0.000
178	A	179	PRO	0	-0.005	-0.002	49.147	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	180	THR	0	0.004	-0.034	51.627	0.000	0.000	0.000	0.000	0.000	0.000
180	A	181	GLY	0	-0.054	-0.014	54.493	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	182	ASN	0	-0.066	-0.032	56.990	0.001	0.001	0.000	0.000	0.000	0.000
182	A	183	VAL	0	0.026	0.012	56.612	0.001	0.001	0.000	0.000	0.000	0.000
183	A	184	VAL	0	-0.013	0.002	56.985	0.001	0.001	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.806	-0.856	55.421	0.009	0.009	0.000	0.000	0.000	0.000
185	A	186	VAL	0	0.038	0.031	56.912	0.000	0.000	0.000	0.000	0.000	0.000
186	A	187	LEU	0	-0.059	-0.032	51.105	0.000	0.000	0.000	0.000	0.000	0.000
187	A	188	SER	0	-0.002	-0.011	55.776	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	189	THR	0	-0.048	-0.044	52.339	0.000	0.000	0.000	0.000	0.000	0.000
189	A	190	SER	0	-0.088	-0.082	51.406	0.000	0.000	0.000	0.000	0.000	0.000
190	A	191	LYS	1	0.777	0.884	50.542	0.016	0.016	0.000	0.000	0.000	0.000
191	A	192	GLY	0	-0.007	0.006	56.132	0.001	0.001	0.000	0.000	0.000	0.000
192	A	193	ASP	-1	-0.891	-0.936	56.890	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	194	ILE	0	-0.038	-0.015	53.588	0.000	0.000	0.000	0.000	0.000	0.000
194	A	195	ASP	-1	-0.852	-0.928	56.706	0.006	0.006	0.000	0.000	0.000	0.000
195	A	196	VAL	0	-0.038	-0.030	52.234	0.000	0.000	0.000	0.000	0.000	0.000
196	A	197	SER	0	0.005	-0.005	53.592	0.000	0.000	0.000	0.000	0.000	0.000
197	A	198	ILE	0	-0.033	-0.024	48.684	0.000	0.000	0.000	0.000	0.000	0.000
198	A	199	VAL	0	0.008	0.006	49.451	0.000	0.000	0.000	0.000	0.000	0.000
199	A	200	ASP	-1	-0.760	-0.867	45.336	0.038	0.038	0.000	0.000	0.000	0.000
200	A	201	VAL	0	0.030	0.006	46.735	0.001	0.001	0.000	0.000	0.000	0.000
201	A	202	ALA	0	-0.022	0.011	42.317	0.000	0.000	0.000	0.000	0.000	0.000
202	A	203	ASN	0	-0.027	-0.057	38.072	0.004	0.004	0.000	0.000	0.000	0.000
203	A	204	PRO	0	0.033	0.043	41.737	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	205	CYS	0	-0.095	-0.051	43.587	0.001	0.001	0.000	0.000	0.000	0.000
205	A	206	ILE	0	0.035	0.019	45.597	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	207	PHE	0	-0.004	-0.014	47.591	0.001	0.001	0.000	0.000	0.000	0.000
207	A	208	VAL	0	0.076	0.030	50.844	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	209	HIS	0	0.069	0.038	52.987	0.002	0.002	0.000	0.000	0.000	0.000
209	A	210	ALA	0	-0.001	-0.005	53.251	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	211	LYS	1	0.940	0.965	54.226	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	212	ASP	-1	-0.859	-0.919	55.884	0.002	0.002	0.000	0.000	0.000	0.000
212	A	213	VAL	0	-0.051	-0.029	50.948	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	214	ASN	0	-0.087	-0.046	52.852	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	215	MET	0	-0.043	0.004	49.108	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	216	THR	0	-0.059	-0.070	53.994	0.001	0.001	0.000	0.000	0.000	0.000
216	A	217	GLY	0	0.007	0.017	51.488	0.001	0.001	0.000	0.000	0.000	0.000
217	A	218	THR	0	-0.009	-0.011	51.019	0.002	0.002	0.000	0.000	0.000	0.000
218	A	219	GLU	-1	-0.764	-0.839	49.015	0.006	0.006	0.000	0.000	0.000	0.000
219	A	220	THR	0	0.067	0.031	44.672	0.002	0.002	0.000	0.000	0.000	0.000
220	A	221	PRO	0	0.029	-0.006	40.973	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	222	ASP	-1	-0.918	-0.959	41.301	0.000	0.000	0.000	0.000	0.000	0.000
222	A	223	VAL	0	-0.046	-0.015	43.095	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	224	ILE	0	0.000	0.000	44.187	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	225	ASN	0	0.009	-0.003	39.778	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	226	GLY	0	0.019	0.026	41.825	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	227	ASN	0	-0.019	-0.017	44.074	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	228	ALA	0	0.037	0.008	43.190	0.002	0.002	0.000	0.000	0.000	0.000
228	A	229	ASP	-1	-0.838	-0.912	44.444	-0.020	-0.020	0.000	0.000	0.000	0.000
229	A	230	LEU	0	0.007	0.013	47.099	0.001	0.001	0.000	0.000	0.000	0.000
230	A	231	LEU	0	-0.007	0.000	40.597	0.002	0.002	0.000	0.000	0.000	0.000
231	A	232	ALA	0	-0.005	-0.005	43.933	0.001	0.001	0.000	0.000	0.000	0.000
232	A	233	TYR	0	0.002	0.000	44.923	0.001	0.001	0.000	0.000	0.000	0.000
233	A	234	LEU	0	0.031	0.008	45.274	0.002	0.002	0.000	0.000	0.000	0.000
234	A	235	GLU	-1	-0.739	-0.833	40.722	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	236	GLU	-1	-0.770	-0.825	43.864	-0.014	-0.014	0.000	0.000	0.000	0.000
236	A	237	ILE	0	0.035	0.018	46.763	0.001	0.001	0.000	0.000	0.000	0.000
237	A	238	ARG	1	0.753	0.846	39.141	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	239	ALA	0	0.010	0.006	43.315	0.002	0.002	0.000	0.000	0.000	0.000
239	A	240	LYS	1	0.775	0.855	44.535	0.014	0.014	0.000	0.000	0.000	0.000
240	A	241	CYS	0	-0.044	-0.026	47.250	0.001	0.001	0.000	0.000	0.000	0.000
241	A	242	CYS	0	-0.014	-0.001	41.348	0.003	0.003	0.000	0.000	0.000	0.000
242	A	243	VAL	0	-0.012	0.006	45.010	0.001	0.001	0.000	0.000	0.000	0.000
243	A	244	LYS	1	0.780	0.887	46.606	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	245	ILE	0	-0.030	-0.020	45.794	0.002	0.002	0.000	0.000	0.000	0.000
245	A	246	GLY	0	-0.025	0.001	45.970	0.003	0.003	0.000	0.000	0.000	0.000
246	A	247	MET	0	-0.027	-0.009	40.262	0.001	0.001	0.000	0.000	0.000	0.000
247	A	248	ALA	0	0.027	0.011	40.472	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	249	ALA	0	0.009	0.017	41.699	0.000	0.000	0.000	0.000	0.000	0.000
249	A	250	THR	0	-0.089	-0.058	42.617	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	251	GLU	-1	-0.773	-0.879	42.763	-0.015	-0.015	0.000	0.000	0.000	0.000
251	A	252	LYS	1	0.913	0.957	37.749	0.054	0.054	0.000	0.000	0.000	0.000
252	A	253	GLU	-1	-0.832	-0.902	37.927	-0.018	-0.018	0.000	0.000	0.000	0.000
253	A	254	ALA	0	0.049	0.018	38.098	0.002	0.002	0.000	0.000	0.000	0.000
254	A	255	SER	0	-0.017	-0.002	38.529	0.002	0.002	0.000	0.000	0.000	0.000
255	A	256	GLU	-1	-0.894	-0.969	34.840	-0.047	-0.047	0.000	0.000	0.000	0.000
256	A	257	LYS	1	0.784	0.875	33.296	0.029	0.029	0.000	0.000	0.000	0.000
257	A	258	SER	0	-0.024	-0.007	34.630	0.008	0.008	0.000	0.000	0.000	0.000
258	A	259	PRO	0	0.007	0.020	33.148	0.002	0.002	0.000	0.000	0.000	0.000
259	A	260	ALA	0	-0.001	-0.011	34.083	0.001	0.001	0.000	0.000	0.000	0.000
260	A	261	PHE	0	-0.043	-0.001	34.249	0.004	0.004	0.000	0.000	0.000	0.000
261	A	262	PRO	0	0.080	0.036	39.058	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	263	MET	0	-0.026	-0.005	39.899	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	264	ILE	0	0.011	0.003	42.262	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	265	ALA	0	-0.006	-0.002	44.481	0.001	0.001	0.000	0.000	0.000	0.000
265	A	266	PHE	0	0.010	0.005	46.623	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	267	VAL	0	-0.014	-0.013	49.970	0.002	0.002	0.000	0.000	0.000	0.000
267	A	268	THR	0	-0.009	-0.037	52.532	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	269	LYS	1	0.860	0.931	55.463	-0.012	-0.012	0.000	0.000	0.000	0.000
269	A	270	PRO	0	-0.032	-0.015	56.667	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	271	GLU	-1	-0.887	-0.929	56.296	0.009	0.009	0.000	0.000	0.000	0.000
271	A	272	ASP	-1	-0.819	-0.903	55.626	0.020	0.020	0.000	0.000	0.000	0.000
272	A	273	TYR	0	-0.070	-0.032	48.247	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	274	VAL	0	-0.009	0.004	48.371	0.002	0.002	0.000	0.000	0.000	0.000
274	A	275	ASP	-1	-0.737	-0.809	44.437	0.033	0.033	0.000	0.000	0.000	0.000
275	A	276	PHE	0	-0.037	-0.037	38.731	0.000	0.000	0.000	0.000	0.000	0.000
276	A	277	SER	0	-0.115	-0.073	40.603	0.000	0.000	0.000	0.000	0.000	0.000
277	A	278	THR	0	-0.076	-0.062	42.092	0.001	0.001	0.000	0.000	0.000	0.000
278	A	279	GLY	0	0.000	0.005	44.873	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	280	ASN	0	-0.061	-0.037	47.828	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	281	THR	0	-0.018	-0.015	50.076	0.000	0.000	0.000	0.000	0.000	0.000
281	A	282	ILE	0	-0.021	0.004	48.727	0.002	0.002	0.000	0.000	0.000	0.000
282	A	283	SER	0	0.046	0.029	52.804	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	284	GLY	0	0.015	-0.001	55.894	0.001	0.001	0.000	0.000	0.000	0.000
284	A	285	ASP	-1	-0.889	-0.934	58.041	0.022	0.022	0.000	0.000	0.000	0.000
285	A	286	ASP	-1	-0.890	-0.942	53.760	0.032	0.032	0.000	0.000	0.000	0.000
286	A	287	VAL	0	-0.062	-0.040	52.214	0.002	0.002	0.000	0.000	0.000	0.000
287	A	288	ASP	-1	-0.744	-0.860	54.527	0.030	0.030	0.000	0.000	0.000	0.000
288	A	289	LEU	0	0.000	-0.002	52.200	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	290	VAL	0	-0.010	0.012	51.036	0.002	0.002	0.000	0.000	0.000	0.000
290	A	291	SER	0	0.004	-0.020	47.908	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	292	ARG	1	0.793	0.897	46.047	-0.017	-0.017	0.000	0.000	0.000	0.000
292	A	293	LEU	0	-0.010	0.004	41.302	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	294	MET	0	-0.006	0.016	41.387	0.000	0.000	0.000	0.000	0.000	0.000
294	A	295	PHE	0	-0.039	-0.040	33.279	0.004	0.004	0.000	0.000	0.000	0.000
295	A	296	MET	0	-0.005	0.009	31.474	0.001	0.001	0.000	0.000	0.000	0.000
296	A	297	GLN	0	-0.061	-0.053	35.808	-0.005	-0.005	0.000	0.000	0.000	0.000
297	A	298	VAL	0	-0.013	0.012	35.882	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	299	LEU	0	0.015	-0.001	38.778	0.004	0.004	0.000	0.000	0.000	0.000
299	A	300	HIS	0	-0.033	-0.026	37.818	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	301	LYS	1	0.868	0.903	34.456	-0.030	-0.030	0.000	0.000	0.000	0.000
301	A	302	THR	0	-0.011	-0.013	38.560	0.002	0.002	0.000	0.000	0.000	0.000
302	A	303	TYR	0	0.063	0.023	40.547	-0.005	-0.005	0.000	0.000	0.000	0.000
303	A	304	ALA	0	-0.018	0.006	38.789	0.006	0.006	0.000	0.000	0.000	0.000
304	A	305	GLY	0	0.044	0.025	39.245	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	306	THR	0	0.039	0.009	38.841	0.000	0.000	0.000	0.000	0.000	0.000
306	A	307	ALA	0	0.043	0.019	41.677	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	308	THR	0	-0.025	-0.019	43.092	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	309	ALA	0	0.053	0.031	44.777	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	310	CYS	0	-0.043	0.013	45.654	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	311	THR	0	0.024	0.017	47.443	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	312	GLY	0	0.031	0.013	49.149	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	313	SER	0	-0.001	-0.026	49.733	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	314	ALA	0	-0.019	-0.020	51.556	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	315	ALA	0	0.035	0.021	53.349	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	316	ARG	1	0.777	0.882	55.215	-0.035	-0.035	0.000	0.000	0.000	0.000
316	A	317	ILE	0	-0.030	-0.006	54.051	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	318	PRO	0	0.020	0.000	57.888	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	319	GLY	0	0.013	-0.001	61.059	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	320	THR	0	-0.026	-0.006	55.439	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	321	ILE	0	0.019	0.009	54.939	0.000	0.000	0.000	0.000	0.000	0.000
321	A	322	VAL	0	-0.035	-0.017	51.987	0.000	0.000	0.000	0.000	0.000	0.000
322	A	323	ASN	0	-0.017	-0.012	55.194	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	324	GLN	0	-0.063	-0.040	58.337	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	325	VAL	0	-0.037	-0.012	55.638	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	326	LEU	0	-0.055	-0.015	55.720	0.001	0.001	0.000	0.000	0.000	0.000
326	A	327	ARG	1	0.762	0.865	58.730	-0.025	-0.025	0.000	0.000	0.000	0.000
327	A	328	ASP	-1	-0.899	-0.955	59.972	0.025	0.025	0.000	0.000	0.000	0.000
328	A	329	THR	0	0.008	0.004	57.858	0.000	0.000	0.000	0.000	0.000	0.000
329	A	330	GLY	0	-0.010	-0.002	61.303	0.001	0.001	0.000	0.000	0.000	0.000
330	A	331	ASP	-1	-0.976	-0.994	62.919	0.030	0.030	0.000	0.000	0.000	0.000
331	A	332	GLU	-1	-0.897	-0.898	56.947	0.042	0.042	0.000	0.000	0.000	0.000
332	A	333	ASP	-1	-0.713	-0.865	55.739	0.041	0.041	0.000	0.000	0.000	0.000
333	A	334	THR	0	-0.155	-0.093	52.352	0.002	0.002	0.000	0.000	0.000	0.000
334	A	335	VAL	0	0.007	0.011	52.070	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	336	ARG	1	0.754	0.846	51.442	-0.029	-0.029	0.000	0.000	0.000	0.000
336	A	337	ILE	0	0.020	0.007	47.841	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	338	GLY	0	0.060	0.019	48.762	0.003	0.003	0.000	0.000	0.000	0.000
338	A	339	HIS	0	-0.035	0.001	43.127	-0.005	-0.005	0.000	0.000	0.000	0.000
339	A	340	PRO	0	0.015	-0.017	43.052	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	341	ALA	0	-0.021	-0.006	41.895	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	342	GLY	0	0.012	0.010	43.875	0.004	0.004	0.000	0.000	0.000	0.000
342	A	343	VAL	0	0.009	-0.001	46.674	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	344	ILE	0	-0.070	-0.037	42.984	0.005	0.005	0.000	0.000	0.000	0.000
344	A	345	PRO	0	0.019	0.018	46.948	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	346	VAL	0	-0.052	-0.032	47.707	0.004	0.004	0.000	0.000	0.000	0.000
346	A	347	VAL	0	0.014	0.017	49.393	-0.003	-0.003	0.000	0.000	0.000	0.000
347	A	348	SER	0	-0.053	-0.036	51.166	0.001	0.001	0.000	0.000	0.000	0.000
348	A	349	ILE	0	0.039	0.028	53.056	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	350	VAL	0	0.020	0.000	53.835	0.002	0.002	0.000	0.000	0.000	0.000
350	A	351	LYS	1	0.847	0.923	56.420	-0.037	-0.037	0.000	0.000	0.000	0.000
351	A	352	ASP	-1	-0.937	-0.974	59.597	0.027	0.027	0.000	0.000	0.000	0.000
352	A	353	GLY	0	0.003	0.003	58.249	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	354	LYS	1	0.884	0.939	55.128	-0.035	-0.035	0.000	0.000	0.000	0.000
354	A	355	VAL	0	0.035	0.020	49.976	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	356	GLU	-1	-0.873	-0.926	52.904	0.040	0.040	0.000	0.000	0.000	0.000
356	A	357	LYS	1	0.821	0.912	51.678	-0.044	-0.044	0.000	0.000	0.000	0.000
357	A	358	ALA	0	0.048	0.022	47.748	-0.003	-0.003	0.000	0.000	0.000	0.000
358	A	359	ALA	0	0.013	0.018	46.632	0.004	0.004	0.000	0.000	0.000	0.000
359	A	360	LEU	0	-0.008	-0.005	42.868	-0.004	-0.004	0.000	0.000	0.000	0.000
360	A	361	ILE	0	0.031	0.026	43.578	0.004	0.004	0.000	0.000	0.000	0.000
361	A	362	ARG	1	0.834	0.900	38.933	-0.074	-0.074	0.000	0.000	0.000	0.000
362	A	363	THR	0	0.074	0.030	36.652	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	364	ALA	0	-0.019	-0.002	32.637	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	365	ARG	1	0.898	0.940	28.173	-0.170	-0.170	0.000	0.000	0.000	0.000
365	A	366	ARG	1	0.807	0.893	24.848	-0.280	-0.280	0.000	0.000	0.000	0.000
366	A	367	ILE	0	-0.089	-0.039	24.966	-0.010	-0.010	0.000	0.000	0.000	0.000
367	A	368	MET	0	-0.016	-0.018	17.633	-0.012	-0.012	0.000	0.000	0.000	0.000
368	A	369	GLU	-1	-0.826	-0.894	20.830	0.336	0.336	0.000	0.000	0.000	0.000
369	A	370	GLY	0	0.005	0.001	17.032	0.005	0.005	0.000	0.000	0.000	0.000
370	A	371	TYR	0	-0.054	-0.035	12.327	0.072	0.072	0.000	0.000	0.000	0.000
371	A	372	VAL	0	0.050	0.037	13.492	-0.021	-0.021	0.000	0.000	0.000	0.000
372	A	373	TYR	0	-0.038	-0.025	6.524	0.502	0.502	0.000	0.000	0.000	0.000
373	A	374	VAL	0	0.064	0.036	9.284	-0.246	-0.246	0.000	0.000	0.000	0.000
374	A	375	GLU	-1	-0.762	-0.872	8.272	-0.664	-0.664	0.000	0.000	0.000	0.000
375	A	376	LYS	1	0.897	0.932	3.545	-3.697	-3.046	0.007	-0.299	-0.359	0.001
376	A	377	ALA	0	-0.007	-0.009	8.902	0.108	0.108	0.000	0.000	0.000	0.000
377	A	378	LYS	1	0.819	0.900	10.498	0.803	0.803	0.000	0.000	0.000	0.000
378	A	379	LEU	0	-0.013	0.006	11.642	0.123	0.123	0.000	0.000	0.000	0.000
379	A	380	VAL	0	-0.042	-0.006	11.706	0.076	0.076	0.000	0.000	0.000	0.000

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