FMO DATABASE

FMODB ID: JQ9N9

Calculation Name: 2OKT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OKT

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H2

Base Structure: X-ray

Registration Date: 2023-09-23

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	342
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5563786.295889
FMO2-HF: Nuclear repulsion	5428204.493032
FMO2-HF: Total energy	-135581.802857
FMO2-MP2: Total energy	-135982.117339

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:0:SER)

Summations of interaction energy for fragment #1(A:0: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.
-27.122	-21.036	8.406	-6.497	-7.995	-0.021

Interaction energy analysis for fragmet #1(A:0:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.031 / q_NPA : -0.010

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	2	LYS	1	0.947	0.983	3.825	-1.903	-0.113	-0.024	-0.855	-0.910	0.003
4	A	3	LEU	0	0.014	0.006	6.579	-0.374	-0.374	0.000	0.000	0.000	0.000
5	A	4	THR	0	0.033	0.009	10.311	0.021	0.021	0.000	0.000	0.000	0.000
6	A	5	ALA	0	-0.057	-0.039	12.725	-0.085	-0.085	0.000	0.000	0.000	0.000
7	A	6	LEU	0	0.040	0.031	15.729	0.035	0.035	0.000	0.000	0.000	0.000
8	A	7	HIS	1	0.848	0.939	18.363	-0.313	-0.313	0.000	0.000	0.000	0.000
9	A	8	PHE	0	0.071	0.031	21.565	0.008	0.008	0.000	0.000	0.000	0.000
10	A	9	TYR	0	-0.039	-0.054	22.156	-0.016	-0.016	0.000	0.000	0.000	0.000
11	A	10	LYS	1	0.833	0.921	26.696	-0.114	-0.114	0.000	0.000	0.000	0.000
12	A	11	TYR	0	0.011	0.004	29.803	0.001	0.001	0.000	0.000	0.000	0.000
13	A	12	SER	0	-0.057	-0.071	31.545	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	13	GLU	-1	-0.833	-0.899	34.893	0.092	0.092	0.000	0.000	0.000	0.000
15	A	14	PRO	0	-0.036	-0.018	37.177	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	15	PHE	0	-0.004	-0.017	37.408	0.002	0.002	0.000	0.000	0.000	0.000
17	A	16	LYS	1	0.832	0.920	40.568	-0.073	-0.073	0.000	0.000	0.000	0.000
18	A	17	SER	0	-0.071	-0.032	43.542	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	18	GLN	0	0.011	0.001	44.138	0.001	0.001	0.000	0.000	0.000	0.000
20	A	19	ILE	0	0.007	0.018	40.745	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	20	VAL	0	0.013	-0.001	44.173	0.000	0.000	0.000	0.000	0.000	0.000
22	A	21	THR	0	-0.051	-0.025	43.422	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	22	PRO	0	0.032	-0.009	46.443	0.000	0.000	0.000	0.000	0.000	0.000
24	A	23	LYS	1	0.941	0.983	40.202	-0.056	-0.056	0.000	0.000	0.000	0.000
25	A	24	VAL	0	0.015	0.028	40.934	0.001	0.001	0.000	0.000	0.000	0.000
26	A	25	THR	0	0.004	0.007	44.085	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	26	LEU	0	-0.032	-0.011	38.490	0.002	0.002	0.000	0.000	0.000	0.000
28	A	27	THR	0	-0.031	-0.051	42.378	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	28	HIS	0	0.067	0.065	38.356	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	29	ARG	1	0.822	0.938	30.562	-0.114	-0.114	0.000	0.000	0.000	0.000
31	A	30	ASP	-1	-0.807	-0.866	34.193	0.102	0.102	0.000	0.000	0.000	0.000
32	A	31	CYS	0	-0.062	-0.028	28.827	0.002	0.002	0.000	0.000	0.000	0.000
33	A	32	LEU	0	0.007	0.016	25.291	0.001	0.001	0.000	0.000	0.000	0.000
34	A	33	PHE	0	0.028	-0.001	23.744	0.001	0.001	0.000	0.000	0.000	0.000
35	A	34	ILE	0	-0.020	-0.010	17.961	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	35	GLU	-1	-0.824	-0.893	17.953	0.302	0.302	0.000	0.000	0.000	0.000
37	A	36	LEU	0	-0.012	-0.010	13.425	0.000	0.000	0.000	0.000	0.000	0.000
38	A	37	ILE	0	0.006	-0.002	13.597	0.004	0.004	0.000	0.000	0.000	0.000
39	A	38	ASP	-1	-0.747	-0.883	8.120	0.935	0.935	0.000	0.000	0.000	0.000
40	A	39	ASP	-1	-0.919	-0.972	5.949	1.116	1.116	0.000	0.000	0.000	0.000
41	A	40	LYS	1	0.899	0.949	4.314	-1.790	-1.695	-0.001	-0.012	-0.081	0.000
42	A	41	GLY	0	-0.026	-0.003	9.957	-0.065	-0.065	0.000	0.000	0.000	0.000
43	A	42	ASN	0	-0.079	-0.031	9.515	-0.137	-0.137	0.000	0.000	0.000	0.000
44	A	43	ALA	0	0.016	0.009	12.801	0.059	0.059	0.000	0.000	0.000	0.000
45	A	44	TYR	0	-0.029	-0.007	10.097	-0.017	-0.017	0.000	0.000	0.000	0.000
46	A	45	PHE	0	0.042	0.010	15.693	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	46	GLY	0	-0.007	0.001	18.715	0.009	0.009	0.000	0.000	0.000	0.000
48	A	47	GLU	-1	-0.750	-0.897	20.199	0.144	0.144	0.000	0.000	0.000	0.000
49	A	48	CYS	0	-0.021	0.026	23.894	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	49	ASN	0	-0.047	-0.059	25.520	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	50	ALA	0	0.039	0.025	28.415	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	51	PHE	0	0.004	-0.012	30.345	0.003	0.003	0.000	0.000	0.000	0.000
53	A	52	GLN	0	0.004	-0.005	33.468	0.007	0.007	0.000	0.000	0.000	0.000
54	A	53	THR	0	-0.001	-0.005	35.271	0.000	0.000	0.000	0.000	0.000	0.000
55	A	54	ASP	-1	-0.861	-0.932	36.620	0.072	0.072	0.000	0.000	0.000	0.000
56	A	55	TRP	0	-0.039	-0.018	37.414	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	56	TYR	0	-0.064	-0.042	33.658	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	57	ASP	-1	-0.878	-0.959	32.074	0.081	0.081	0.000	0.000	0.000	0.000
59	A	58	HIS	0	0.032	0.017	31.065	0.002	0.002	0.000	0.000	0.000	0.000
60	A	59	GLU	-1	-0.822	-0.898	27.281	0.123	0.123	0.000	0.000	0.000	0.000
61	A	60	THR	0	0.008	-0.005	31.391	0.000	0.000	0.000	0.000	0.000	0.000
62	A	61	ILE	0	-0.045	-0.036	29.405	0.008	0.008	0.000	0.000	0.000	0.000
63	A	62	ALA	0	0.027	0.014	28.986	0.009	0.009	0.000	0.000	0.000	0.000
64	A	63	SER	0	0.037	0.016	29.620	0.004	0.004	0.000	0.000	0.000	0.000
65	A	64	VAL	0	0.009	0.003	24.470	0.007	0.007	0.000	0.000	0.000	0.000
66	A	65	LYS	1	0.787	0.881	24.878	-0.153	-0.153	0.000	0.000	0.000	0.000
67	A	66	HIS	0	0.025	0.005	24.837	0.020	0.020	0.000	0.000	0.000	0.000
68	A	67	VAL	0	0.003	0.013	22.797	0.009	0.009	0.000	0.000	0.000	0.000
69	A	68	ILE	0	-0.017	-0.020	19.266	0.016	0.016	0.000	0.000	0.000	0.000
70	A	69	GLU	-1	-0.875	-0.922	20.023	0.222	0.222	0.000	0.000	0.000	0.000
71	A	70	GLN	0	-0.032	-0.011	20.698	0.010	0.010	0.000	0.000	0.000	0.000
72	A	71	TRP	0	0.017	-0.007	13.039	0.044	0.044	0.000	0.000	0.000	0.000
73	A	72	PHE	0	-0.022	-0.022	13.944	0.047	0.047	0.000	0.000	0.000	0.000
74	A	73	GLU	-1	-0.890	-0.942	15.930	0.355	0.355	0.000	0.000	0.000	0.000
75	A	74	ASP	-1	-0.880	-0.921	17.114	0.236	0.236	0.000	0.000	0.000	0.000
76	A	75	ASN	0	-0.098	-0.075	12.562	0.004	0.004	0.000	0.000	0.000	0.000
77	A	76	ARG	1	0.890	0.968	11.361	-0.252	-0.252	0.000	0.000	0.000	0.000
78	A	77	ASN	0	-0.075	-0.056	9.468	0.008	0.008	0.000	0.000	0.000	0.000
79	A	78	LYS	1	0.883	0.957	8.359	-0.186	-0.186	0.000	0.000	0.000	0.000
80	A	79	SER	0	-0.068	-0.034	2.055	-6.483	-8.051	5.719	-1.813	-2.338	0.016
81	A	80	PHE	0	0.012	-0.008	3.973	-2.036	-1.663	0.001	-0.111	-0.264	0.000
82	A	81	GLU	-1	-0.878	-0.943	2.313	-19.186	-13.849	2.712	-3.894	-4.155	-0.040
83	A	82	THR	0	-0.016	-0.011	3.373	1.818	1.877	-0.001	0.188	-0.247	0.000
84	A	83	TYR	0	0.072	0.025	6.511	0.048	0.048	0.000	0.000	0.000	0.000
85	A	84	GLU	-1	-0.916	-0.969	9.518	-0.021	-0.021	0.000	0.000	0.000	0.000
86	A	85	ALA	0	-0.036	-0.015	7.144	-0.018	-0.018	0.000	0.000	0.000	0.000
87	A	86	ALA	0	0.020	0.007	8.273	0.077	0.077	0.000	0.000	0.000	0.000
88	A	87	LEU	0	-0.010	-0.015	9.626	0.017	0.017	0.000	0.000	0.000	0.000
89	A	88	LYS	1	0.943	0.975	11.979	0.130	0.130	0.000	0.000	0.000	0.000
90	A	89	LEU	0	-0.005	0.015	9.366	0.004	0.004	0.000	0.000	0.000	0.000
91	A	90	VAL	0	-0.033	-0.007	13.628	0.013	0.013	0.000	0.000	0.000	0.000
92	A	91	ASP	-1	-0.898	-0.945	16.675	0.017	0.017	0.000	0.000	0.000	0.000
93	A	92	SER	0	-0.065	-0.039	18.682	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	93	LEU	0	0.005	0.003	19.005	0.002	0.002	0.000	0.000	0.000	0.000
95	A	94	GLU	-1	-0.922	-0.968	21.924	0.069	0.069	0.000	0.000	0.000	0.000
96	A	95	ASN	0	-0.027	-0.009	24.027	0.001	0.001	0.000	0.000	0.000	0.000
97	A	96	THR	0	-0.044	-0.009	24.024	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	97	PRO	0	0.050	0.036	24.351	0.017	0.017	0.000	0.000	0.000	0.000
99	A	98	ALA	0	0.023	-0.001	24.129	0.012	0.012	0.000	0.000	0.000	0.000
100	A	99	ALA	0	0.020	0.007	23.055	0.015	0.015	0.000	0.000	0.000	0.000
101	A	100	ARG	1	0.788	0.878	18.137	-0.107	-0.107	0.000	0.000	0.000	0.000
102	A	101	ALA	0	-0.008	-0.009	19.352	0.024	0.024	0.000	0.000	0.000	0.000
103	A	102	THR	0	-0.034	-0.023	20.293	0.012	0.012	0.000	0.000	0.000	0.000
104	A	103	ILE	0	0.019	0.008	15.221	0.026	0.026	0.000	0.000	0.000	0.000
105	A	104	VAL	0	-0.005	0.000	15.564	0.048	0.048	0.000	0.000	0.000	0.000
106	A	105	MET	0	-0.019	0.021	15.891	0.028	0.028	0.000	0.000	0.000	0.000
107	A	106	ALA	0	0.027	0.026	15.073	0.017	0.017	0.000	0.000	0.000	0.000
108	A	107	LEU	0	0.030	-0.006	10.380	0.066	0.066	0.000	0.000	0.000	0.000
109	A	108	TYR	0	-0.033	-0.023	11.534	0.071	0.071	0.000	0.000	0.000	0.000
110	A	109	GLN	0	-0.065	-0.052	13.371	0.022	0.022	0.000	0.000	0.000	0.000
111	A	110	MET	0	-0.029	0.021	8.599	0.045	0.045	0.000	0.000	0.000	0.000
112	A	111	PHE	0	-0.020	-0.006	5.322	0.126	0.126	0.000	0.000	0.000	0.000
113	A	112	HIS	1	0.785	0.893	10.323	-0.469	-0.469	0.000	0.000	0.000	0.000
114	A	113	VAL	0	0.030	0.031	13.949	0.021	0.021	0.000	0.000	0.000	0.000
115	A	114	LEU	0	-0.002	-0.005	16.089	-0.043	-0.043	0.000	0.000	0.000	0.000
116	A	115	PRO	0	0.023	0.026	19.214	-0.012	-0.012	0.000	0.000	0.000	0.000
117	A	116	SER	0	0.021	0.011	22.533	0.006	0.006	0.000	0.000	0.000	0.000
118	A	117	PHE	0	-0.071	-0.010	24.682	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	118	SER	0	0.105	0.066	28.613	0.001	0.001	0.000	0.000	0.000	0.000
120	A	119	VAL	0	-0.042	-0.023	30.494	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	120	ALA	0	-0.014	-0.020	33.194	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	121	TYR	0	0.028	0.019	36.364	0.004	0.004	0.000	0.000	0.000	0.000
123	A	122	GLY	0	-0.003	0.002	38.739	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	123	ALA	0	0.000	0.005	40.296	0.003	0.003	0.000	0.000	0.000	0.000
125	A	124	THR	0	0.007	0.001	41.142	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	125	ALA	0	0.003	0.006	44.040	0.000	0.000	0.000	0.000	0.000	0.000
127	A	126	SER	0	0.004	-0.001	47.599	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	127	GLY	0	0.029	0.005	49.041	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	128	LEU	0	-0.008	-0.008	51.688	0.001	0.001	0.000	0.000	0.000	0.000
130	A	129	SER	0	0.053	0.040	52.765	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	130	ASN	0	0.079	0.025	54.460	0.000	0.000	0.000	0.000	0.000	0.000
132	A	131	LYS	1	0.982	0.997	47.895	-0.048	-0.048	0.000	0.000	0.000	0.000
133	A	132	GLN	0	-0.019	-0.006	47.016	0.002	0.002	0.000	0.000	0.000	0.000
134	A	133	LEU	0	0.037	-0.001	50.463	0.001	0.001	0.000	0.000	0.000	0.000
135	A	134	GLU	-1	-0.883	-0.954	52.489	0.033	0.033	0.000	0.000	0.000	0.000
136	A	135	SER	0	-0.044	-0.010	46.422	0.001	0.001	0.000	0.000	0.000	0.000
137	A	136	LEU	0	-0.004	0.007	47.073	0.001	0.001	0.000	0.000	0.000	0.000
138	A	137	LYS	1	0.964	0.978	49.040	-0.029	-0.029	0.000	0.000	0.000	0.000
139	A	138	ALA	0	-0.016	0.005	49.013	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	139	THR	0	-0.059	-0.051	44.267	0.001	0.001	0.000	0.000	0.000	0.000
141	A	140	LYS	1	0.904	0.973	44.922	-0.033	-0.033	0.000	0.000	0.000	0.000
142	A	141	PRO	0	-0.014	0.009	43.406	0.001	0.001	0.000	0.000	0.000	0.000
143	A	142	THR	0	0.025	0.002	41.044	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	143	ARG	1	0.839	0.933	37.780	-0.049	-0.049	0.000	0.000	0.000	0.000
145	A	144	ILE	0	0.003	0.006	43.730	0.003	0.003	0.000	0.000	0.000	0.000
146	A	145	LYS	1	0.841	0.911	39.482	-0.054	-0.054	0.000	0.000	0.000	0.000
147	A	146	LEU	0	-0.020	-0.011	45.079	0.001	0.001	0.000	0.000	0.000	0.000
148	A	147	LYS	1	0.960	0.986	47.960	-0.042	-0.042	0.000	0.000	0.000	0.000
149	A	148	TRP	0	0.047	0.015	48.892	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	149	THR	0	-0.017	-0.008	51.651	0.000	0.000	0.000	0.000	0.000	0.000
151	A	150	PRO	0	0.069	0.012	54.649	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	151	GLN	0	-0.054	-0.026	57.278	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	152	ILE	0	0.041	0.039	52.599	0.000	0.000	0.000	0.000	0.000	0.000
154	A	153	MET	0	0.078	0.029	55.912	0.000	0.000	0.000	0.000	0.000	0.000
155	A	154	HIS	0	-0.041	-0.027	58.384	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	155	GLN	0	0.009	0.006	54.331	0.001	0.001	0.000	0.000	0.000	0.000
157	A	156	ILE	0	0.046	0.023	53.402	0.000	0.000	0.000	0.000	0.000	0.000
158	A	157	ARG	1	0.900	0.942	55.610	-0.021	-0.021	0.000	0.000	0.000	0.000
159	A	158	VAL	0	0.017	0.026	56.658	0.000	0.000	0.000	0.000	0.000	0.000
160	A	159	LEU	0	-0.035	-0.029	51.006	0.000	0.000	0.000	0.000	0.000	0.000
161	A	160	ARG	1	0.871	0.926	50.558	-0.025	-0.025	0.000	0.000	0.000	0.000
162	A	161	GLU	-1	-0.914	-0.942	55.853	0.020	0.020	0.000	0.000	0.000	0.000
163	A	162	LEU	0	-0.086	-0.035	51.166	0.000	0.000	0.000	0.000	0.000	0.000
164	A	163	ASP	-1	-0.937	-0.939	53.671	0.028	0.028	0.000	0.000	0.000	0.000
165	A	164	PHE	0	-0.103	-0.060	48.390	0.000	0.000	0.000	0.000	0.000	0.000
166	A	165	HIS	0	0.048	0.015	48.182	0.000	0.000	0.000	0.000	0.000	0.000
167	A	166	PHE	0	-0.017	-0.019	46.734	0.002	0.002	0.000	0.000	0.000	0.000
168	A	167	GLN	0	-0.007	-0.014	43.963	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	168	LEU	0	0.040	0.028	45.989	0.002	0.002	0.000	0.000	0.000	0.000
170	A	169	VAL	0	-0.013	-0.001	42.561	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	170	ILE	0	-0.017	-0.002	45.840	0.000	0.000	0.000	0.000	0.000	0.000
172	A	171	ASP	-1	-0.825	-0.912	43.682	0.045	0.045	0.000	0.000	0.000	0.000
173	A	172	ALA	0	0.020	0.003	46.046	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	173	ASN	0	-0.059	-0.011	44.491	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	174	GLU	-1	-0.882	-0.930	44.136	0.042	0.042	0.000	0.000	0.000	0.000
176	A	175	SER	0	-0.118	-0.071	47.554	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	176	LEU	0	-0.020	0.004	51.026	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	177	ASP	-1	-0.827	-0.936	53.382	0.024	0.024	0.000	0.000	0.000	0.000
179	A	178	ARG	1	0.825	0.887	56.071	-0.020	-0.020	0.000	0.000	0.000	0.000
180	A	179	GLN	0	-0.081	-0.024	58.846	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	180	ASP	-1	-0.841	-0.914	56.268	0.025	0.025	0.000	0.000	0.000	0.000
182	A	181	PHE	0	0.017	0.005	55.561	0.000	0.000	0.000	0.000	0.000	0.000
183	A	182	THR	0	0.022	0.006	58.372	0.000	0.000	0.000	0.000	0.000	0.000
184	A	183	GLN	0	0.003	0.004	57.609	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	184	LEU	0	0.002	-0.006	52.326	0.000	0.000	0.000	0.000	0.000	0.000
186	A	185	GLN	0	-0.010	-0.012	55.410	0.000	0.000	0.000	0.000	0.000	0.000
187	A	186	LEU	0	-0.084	-0.044	57.795	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	187	LEU	0	0.020	0.018	51.705	0.000	0.000	0.000	0.000	0.000	0.000
189	A	188	ALA	0	0.008	0.012	53.721	0.001	0.001	0.000	0.000	0.000	0.000
190	A	189	ARG	1	0.866	0.934	54.806	-0.015	-0.015	0.000	0.000	0.000	0.000
191	A	190	GLU	-1	-0.928	-0.956	54.473	0.020	0.020	0.000	0.000	0.000	0.000
192	A	191	GLN	0	-0.084	-0.043	51.430	0.002	0.002	0.000	0.000	0.000	0.000
193	A	192	VAL	0	0.006	0.015	48.385	0.001	0.001	0.000	0.000	0.000	0.000
194	A	193	LEU	0	-0.062	-0.025	42.104	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	194	TYR	0	-0.014	-0.033	39.696	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	195	ILE	0	-0.012	-0.005	45.541	0.001	0.001	0.000	0.000	0.000	0.000
197	A	196	GLU	-1	-0.827	-0.926	40.641	0.047	0.047	0.000	0.000	0.000	0.000
198	A	197	GLU	-1	-0.755	-0.869	41.511	0.039	0.039	0.000	0.000	0.000	0.000
199	A	198	PRO	0	0.015	0.008	45.210	0.000	0.000	0.000	0.000	0.000	0.000
200	A	199	PHE	0	0.049	0.017	48.263	0.000	0.000	0.000	0.000	0.000	0.000
201	A	200	LYS	1	0.969	0.990	44.551	-0.039	-0.039	0.000	0.000	0.000	0.000
202	A	201	ASP	-1	-0.893	-0.928	47.186	0.025	0.025	0.000	0.000	0.000	0.000
203	A	202	ILE	0	0.018	-0.009	44.183	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	203	SER	0	0.003	-0.013	47.951	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	204	MET	0	-0.014	-0.008	50.763	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	205	LEU	0	-0.071	-0.032	47.076	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	206	ASP	-1	-0.892	-0.943	51.543	0.015	0.015	0.000	0.000	0.000	0.000
208	A	207	GLU	-1	-0.895	-0.938	53.638	0.017	0.017	0.000	0.000	0.000	0.000
209	A	208	VAL	0	-0.073	-0.028	54.308	0.000	0.000	0.000	0.000	0.000	0.000
210	A	209	ALA	0	0.012	0.013	55.609	0.000	0.000	0.000	0.000	0.000	0.000
211	A	210	ASP	-1	-0.831	-0.915	51.319	0.015	0.015	0.000	0.000	0.000	0.000
212	A	211	GLY	0	-0.006	0.003	52.673	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	212	THR	0	-0.117	-0.075	53.725	0.000	0.000	0.000	0.000	0.000	0.000
214	A	213	ILE	0	0.040	0.018	51.369	0.001	0.001	0.000	0.000	0.000	0.000
215	A	214	PRO	0	-0.031	-0.013	49.435	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	215	PRO	0	-0.010	-0.003	45.671	0.000	0.000	0.000	0.000	0.000	0.000
217	A	216	ILE	0	0.071	0.042	44.731	0.002	0.002	0.000	0.000	0.000	0.000
218	A	217	ALA	0	-0.029	-0.027	40.664	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	218	LEU	0	-0.019	0.002	38.409	0.000	0.000	0.000	0.000	0.000	0.000
220	A	219	ASP	-1	-0.867	-0.951	37.643	0.060	0.060	0.000	0.000	0.000	0.000
221	A	220	GLU	-1	-0.897	-0.963	37.393	0.053	0.053	0.000	0.000	0.000	0.000
222	A	221	LYS	1	0.783	0.853	38.276	-0.034	-0.034	0.000	0.000	0.000	0.000
223	A	222	ALA	0	-0.041	-0.006	34.794	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	223	THR	0	-0.046	-0.037	33.936	0.005	0.005	0.000	0.000	0.000	0.000
225	A	224	SER	0	0.068	0.033	31.116	0.004	0.004	0.000	0.000	0.000	0.000
226	A	225	LEU	0	0.016	0.005	28.513	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	226	LEU	0	0.010	-0.007	31.222	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	227	ASP	-1	-0.856	-0.927	33.674	0.033	0.033	0.000	0.000	0.000	0.000
229	A	228	ILE	0	-0.058	-0.017	32.896	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	229	ILE	0	-0.029	-0.024	32.850	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	230	ASN	0	-0.007	-0.002	36.996	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	231	LEU	0	-0.019	-0.006	39.643	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	232	ILE	0	-0.039	-0.036	37.452	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	233	GLU	-1	-0.887	-0.917	40.204	0.007	0.007	0.000	0.000	0.000	0.000
235	A	234	LEU	0	-0.077	-0.015	42.812	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	235	TYR	0	0.035	0.015	44.818	0.000	0.000	0.000	0.000	0.000	0.000
237	A	236	ASN	0	-0.023	0.000	45.233	0.000	0.000	0.000	0.000	0.000	0.000
238	A	237	VAL	0	-0.036	-0.005	41.481	0.002	0.002	0.000	0.000	0.000	0.000
239	A	238	LYS	1	0.976	0.973	42.340	-0.017	-0.017	0.000	0.000	0.000	0.000
240	A	239	VAL	0	-0.058	-0.020	38.786	0.000	0.000	0.000	0.000	0.000	0.000
241	A	240	VAL	0	0.043	0.023	34.775	0.000	0.000	0.000	0.000	0.000	0.000
242	A	241	VAL	0	-0.002	-0.002	34.776	0.002	0.002	0.000	0.000	0.000	0.000
243	A	242	LEU	0	-0.012	-0.003	29.517	0.002	0.002	0.000	0.000	0.000	0.000
244	A	243	LYS	1	0.898	0.956	30.139	-0.065	-0.065	0.000	0.000	0.000	0.000
245	A	244	PRO	0	0.031	0.000	24.603	0.000	0.000	0.000	0.000	0.000	0.000
246	A	245	PHE	0	0.025	-0.002	25.212	0.000	0.000	0.000	0.000	0.000	0.000
247	A	246	ARG	1	0.916	0.971	26.278	-0.066	-0.066	0.000	0.000	0.000	0.000
248	A	247	LEU	0	-0.021	-0.005	25.897	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	248	GLY	0	0.062	0.039	23.497	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	249	GLY	0	0.005	0.003	20.885	0.018	0.018	0.000	0.000	0.000	0.000
251	A	250	ILE	0	-0.007	-0.006	18.430	-0.018	-0.018	0.000	0.000	0.000	0.000
252	A	251	ASP	-1	-0.808	-0.902	17.288	0.118	0.118	0.000	0.000	0.000	0.000
253	A	252	LYS	1	0.930	0.991	19.348	-0.082	-0.082	0.000	0.000	0.000	0.000
254	A	253	VAL	0	-0.007	0.004	22.621	-0.012	-0.012	0.000	0.000	0.000	0.000
255	A	254	GLN	0	-0.009	-0.014	23.298	0.003	0.003	0.000	0.000	0.000	0.000
256	A	255	THR	0	0.074	0.033	22.910	-0.009	-0.009	0.000	0.000	0.000	0.000
257	A	256	ALA	0	0.016	0.020	25.625	-0.007	-0.007	0.000	0.000	0.000	0.000
258	A	257	ILE	0	-0.007	-0.009	27.800	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	258	ASP	-1	-0.858	-0.923	26.966	0.009	0.009	0.000	0.000	0.000	0.000
260	A	259	THR	0	-0.018	-0.010	29.139	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	260	LEU	0	0.012	0.007	31.588	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	261	LYS	1	0.843	0.901	32.505	-0.021	-0.021	0.000	0.000	0.000	0.000
263	A	262	SER	0	-0.122	-0.063	33.994	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	263	HIS	1	0.829	0.889	35.150	-0.011	-0.011	0.000	0.000	0.000	0.000
265	A	264	GLY	0	0.016	0.019	38.291	0.001	0.001	0.000	0.000	0.000	0.000
266	A	265	ALA	0	-0.019	0.008	37.053	0.001	0.001	0.000	0.000	0.000	0.000
267	A	266	LYS	1	0.874	0.932	36.880	-0.023	-0.023	0.000	0.000	0.000	0.000
268	A	267	VAL	0	0.016	0.002	31.420	0.002	0.002	0.000	0.000	0.000	0.000
269	A	268	VAL	0	-0.022	-0.008	34.530	0.000	0.000	0.000	0.000	0.000	0.000
270	A	269	ILE	0	0.006	0.014	28.485	0.001	0.001	0.000	0.000	0.000	0.000
271	A	270	GLY	0	0.027	0.014	31.590	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	271	GLY	0	0.033	0.016	30.839	0.006	0.006	0.000	0.000	0.000	0.000
273	A	272	MET	0	-0.089	-0.046	31.824	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	273	TYR	0	0.038	0.023	32.687	0.005	0.005	0.000	0.000	0.000	0.000
275	A	274	GLU	-1	-0.793	-0.836	28.415	0.119	0.119	0.000	0.000	0.000	0.000
276	A	275	TYR	0	0.017	-0.013	28.959	-0.008	-0.008	0.000	0.000	0.000	0.000
277	A	276	GLY	0	-0.005	-0.035	28.753	0.002	0.002	0.000	0.000	0.000	0.000
278	A	277	LEU	0	-0.017	0.010	21.043	0.002	0.002	0.000	0.000	0.000	0.000
279	A	278	SER	0	-0.004	-0.046	24.384	0.008	0.008	0.000	0.000	0.000	0.000
280	A	279	ARG	1	0.755	0.896	25.473	-0.114	-0.114	0.000	0.000	0.000	0.000
281	A	280	TYR	0	-0.006	-0.030	21.360	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	281	PHE	0	0.014	-0.018	19.026	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	282	THR	0	-0.020	-0.037	23.776	-0.007	-0.007	0.000	0.000	0.000	0.000
284	A	283	ALA	0	0.001	-0.005	27.009	-0.010	-0.010	0.000	0.000	0.000	0.000
285	A	284	MET	0	-0.079	-0.027	20.003	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	285	LEU	0	-0.037	-0.033	22.324	-0.009	-0.009	0.000	0.000	0.000	0.000
287	A	286	ALA	0	0.028	0.027	25.914	-0.011	-0.011	0.000	0.000	0.000	0.000
288	A	287	ARG	1	0.920	0.954	24.068	-0.084	-0.084	0.000	0.000	0.000	0.000
289	A	288	LYS	1	0.840	0.920	22.786	-0.077	-0.077	0.000	0.000	0.000	0.000
290	A	289	GLY	0	0.019	0.028	28.934	-0.005	-0.005	0.000	0.000	0.000	0.000
291	A	290	ASP	-1	-0.802	-0.872	32.198	0.025	0.025	0.000	0.000	0.000	0.000
292	A	291	TYR	0	-0.033	-0.017	35.555	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	292	PRO	0	-0.022	-0.018	35.176	0.003	0.003	0.000	0.000	0.000	0.000
294	A	293	GLY	0	0.058	0.022	32.990	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	294	ASP	-1	-0.858	-0.920	34.021	0.054	0.054	0.000	0.000	0.000	0.000
296	A	295	VAL	0	-0.043	-0.019	31.503	0.006	0.006	0.000	0.000	0.000	0.000
297	A	296	THR	0	-0.026	-0.016	33.852	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	297	PRO	0	0.017	0.004	34.275	0.005	0.005	0.000	0.000	0.000	0.000
299	A	298	ALA	0	0.022	0.002	33.779	0.001	0.001	0.000	0.000	0.000	0.000
300	A	299	GLY	0	0.003	0.009	35.197	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	300	TYR	0	-0.070	-0.024	37.694	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	301	TYR	0	0.028	0.000	36.072	-0.005	-0.005	0.000	0.000	0.000	0.000
303	A	302	PHE	0	0.026	0.019	34.056	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	303	GLU	-1	-0.937	-0.983	37.825	0.069	0.069	0.000	0.000	0.000	0.000
305	A	304	GLN	0	-0.041	0.003	34.609	0.004	0.004	0.000	0.000	0.000	0.000
306	A	305	ASP	-1	-0.765	-0.892	30.780	0.123	0.123	0.000	0.000	0.000	0.000
307	A	306	VAL	0	0.049	0.029	27.084	0.001	0.001	0.000	0.000	0.000	0.000
308	A	307	VAL	0	-0.015	0.014	25.341	0.009	0.009	0.000	0.000	0.000	0.000
309	A	308	ALA	0	0.030	0.018	28.450	-0.009	-0.009	0.000	0.000	0.000	0.000
310	A	309	HIS	0	-0.046	-0.050	29.991	0.003	0.003	0.000	0.000	0.000	0.000
311	A	310	SER	0	-0.016	-0.009	27.780	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	311	GLY	0	0.091	0.039	30.298	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	312	ILE	0	-0.035	-0.013	32.634	-0.006	-0.006	0.000	0.000	0.000	0.000
314	A	313	LEU	0	0.016	0.009	35.532	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	314	LYS	1	0.930	0.959	35.468	-0.073	-0.073	0.000	0.000	0.000	0.000
316	A	315	GLU	-1	-0.920	-0.959	39.350	0.045	0.045	0.000	0.000	0.000	0.000
317	A	316	GLY	0	0.041	0.034	41.449	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	317	ARG	1	0.840	0.909	33.839	-0.058	-0.058	0.000	0.000	0.000	0.000
319	A	318	LEU	0	-0.002	0.013	33.991	0.001	0.001	0.000	0.000	0.000	0.000
320	A	319	GLU	-1	-0.919	-0.978	32.213	0.080	0.080	0.000	0.000	0.000	0.000
321	A	320	PHE	0	-0.006	0.003	27.346	0.002	0.002	0.000	0.000	0.000	0.000
322	A	321	ARG	1	0.955	0.967	26.466	-0.129	-0.129	0.000	0.000	0.000	0.000
323	A	322	PRO	0	-0.004	-0.002	20.912	0.002	0.002	0.000	0.000	0.000	0.000
324	A	323	PRO	0	-0.002	0.015	21.271	-0.008	-0.008	0.000	0.000	0.000	0.000
325	A	324	LEU	0	-0.027	-0.022	20.832	0.023	0.023	0.000	0.000	0.000	0.000
326	A	325	VAL	0	0.000	-0.002	22.832	-0.018	-0.018	0.000	0.000	0.000	0.000
327	A	326	ASP	-1	-0.840	-0.902	24.647	0.146	0.146	0.000	0.000	0.000	0.000
328	A	327	ILE	0	0.017	-0.011	23.679	-0.005	-0.005	0.000	0.000	0.000	0.000
329	A	328	THR	0	-0.092	-0.055	26.421	-0.006	-0.006	0.000	0.000	0.000	0.000
330	A	329	GLN	0	0.014	0.011	29.683	-0.010	-0.010	0.000	0.000	0.000	0.000
331	A	330	LEU	0	-0.054	-0.014	25.094	-0.003	-0.003	0.000	0.000	0.000	0.000
332	A	331	GLN	0	0.022	0.013	29.126	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	332	PRO	0	-0.007	-0.005	27.917	0.008	0.008	0.000	0.000	0.000	0.000
334	A	333	TYR	0	0.002	-0.004	27.958	-0.010	-0.010	0.000	0.000	0.000	0.000
335	A	334	GLU	-1	-0.872	-0.932	28.287	0.145	0.145	0.000	0.000	0.000	0.000
336	A	335	GLY	0	0.005	0.002	30.222	0.008	0.008	0.000	0.000	0.000	0.000
337	A	336	HIS	0	-0.008	-0.023	31.809	0.000	0.000	0.000	0.000	0.000	0.000
338	A	337	HIS	0	-0.017	-0.016	29.031	-0.009	-0.009	0.000	0.000	0.000	0.000
339	A	338	HIS	0	0.010	0.041	32.269	0.004	0.004	0.000	0.000	0.000	0.000
340	A	339	HIS	0	-0.044	-0.022	33.494	-0.008	-0.008	0.000	0.000	0.000	0.000
341	A	340	HIS	0	0.003	0.001	36.779	0.003	0.003	0.000	0.000	0.000	0.000
342	A	341	HIS	0	0.013	0.010	37.781	-0.002	-0.002	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:0:SER)