FMO DATABASE

FMODB ID: LN3Y9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5579928.003613
FMO2-HF: Nuclear repulsion	5444344.505358
FMO2-HF: Total energy	-135583.498255
FMO2-MP2: Total energy	-135984.142911

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.
-48.932	-56.213	37.776	-16.905	-13.59	-0.094

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 : -0.051 / q_NPA : -0.042

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	0.971	0.986	3.872	-1.568	0.271	-0.019	-0.952	-0.868	0.003
4	A	3	LEU	0	0.012	0.005	6.805	-0.449	-0.449	0.000	0.000	0.000	0.000
5	A	4	THR	0	-0.001	-0.010	10.630	0.042	0.042	0.000	0.000	0.000	0.000
6	A	5	ALA	0	-0.054	-0.041	12.629	-0.084	-0.084	0.000	0.000	0.000	0.000
7	A	6	LEU	0	0.061	0.051	15.655	0.038	0.038	0.000	0.000	0.000	0.000
8	A	7	HIS	1	0.777	0.893	18.363	-0.344	-0.344	0.000	0.000	0.000	0.000
9	A	8	PHE	0	0.082	0.035	21.591	0.009	0.009	0.000	0.000	0.000	0.000
10	A	9	TYR	0	-0.048	-0.059	22.364	-0.017	-0.017	0.000	0.000	0.000	0.000
11	A	10	LYS	1	0.807	0.895	26.942	-0.124	-0.124	0.000	0.000	0.000	0.000
12	A	11	TYR	0	-0.053	-0.055	29.982	0.001	0.001	0.000	0.000	0.000	0.000
13	A	12	SER	0	-0.014	-0.052	31.842	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	13	GLU	-1	-0.774	-0.847	34.914	0.095	0.095	0.000	0.000	0.000	0.000
15	A	14	PRO	0	-0.045	-0.022	37.184	0.000	0.000	0.000	0.000	0.000	0.000
16	A	15	PHE	0	-0.012	-0.027	37.560	0.001	0.001	0.000	0.000	0.000	0.000
17	A	16	LYS	1	0.759	0.883	40.590	-0.072	-0.072	0.000	0.000	0.000	0.000
18	A	17	SER	0	-0.042	-0.022	43.786	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	18	GLN	0	-0.020	-0.008	44.355	0.000	0.000	0.000	0.000	0.000	0.000
20	A	19	ILE	0	0.017	0.027	40.632	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	20	VAL	0	0.011	0.000	44.097	0.001	0.001	0.000	0.000	0.000	0.000
22	A	21	THR	0	-0.048	-0.029	43.181	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	22	PRO	0	0.013	-0.015	46.426	0.000	0.000	0.000	0.000	0.000	0.000
24	A	23	LYS	1	0.840	0.938	39.475	-0.070	-0.070	0.000	0.000	0.000	0.000
25	A	24	VAL	0	0.004	0.016	40.983	0.002	0.002	0.000	0.000	0.000	0.000
26	A	25	THR	0	-0.010	-0.003	44.242	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	26	LEU	0	-0.013	-0.003	38.623	0.002	0.002	0.000	0.000	0.000	0.000
28	A	27	THR	0	-0.014	-0.029	42.621	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	28	HIS	0	0.048	0.045	38.574	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	29	ARG	1	0.799	0.912	29.375	-0.133	-0.133	0.000	0.000	0.000	0.000
31	A	30	ASP	-1	-0.809	-0.865	34.266	0.114	0.114	0.000	0.000	0.000	0.000
32	A	31	CYS	0	-0.070	-0.027	28.700	0.003	0.003	0.000	0.000	0.000	0.000
33	A	32	LEU	0	0.007	0.024	25.393	0.000	0.000	0.000	0.000	0.000	0.000
34	A	33	PHE	0	0.026	-0.010	24.234	0.000	0.000	0.000	0.000	0.000	0.000
35	A	34	ILE	0	-0.021	-0.006	18.333	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	35	GLU	-1	-0.797	-0.887	18.074	0.301	0.301	0.000	0.000	0.000	0.000
37	A	36	LEU	0	-0.005	-0.004	13.759	0.007	0.007	0.000	0.000	0.000	0.000
38	A	37	ILE	0	0.022	0.004	13.870	0.000	0.000	0.000	0.000	0.000	0.000
39	A	38	ASP	-1	-0.679	-0.828	8.309	0.807	0.807	0.000	0.000	0.000	0.000
40	A	39	ASP	-1	-0.825	-0.908	5.220	0.895	0.895	0.000	0.000	0.000	0.000
41	A	40	LYS	1	0.730	0.845	4.051	-0.226	0.187	-0.001	-0.228	-0.185	0.001
42	A	41	GLY	0	-0.010	0.010	10.257	-0.069	-0.069	0.000	0.000	0.000	0.000
43	A	42	ASN	0	-0.091	-0.047	10.136	-0.118	-0.118	0.000	0.000	0.000	0.000
44	A	43	ALA	0	0.013	0.009	13.138	0.064	0.064	0.000	0.000	0.000	0.000
45	A	44	TYR	0	-0.053	-0.037	9.817	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	45	PHE	0	0.048	0.017	15.692	0.003	0.003	0.000	0.000	0.000	0.000
47	A	46	GLY	0	0.003	0.000	18.759	0.008	0.008	0.000	0.000	0.000	0.000
48	A	47	GLU	-1	-0.771	-0.902	20.681	0.144	0.144	0.000	0.000	0.000	0.000
49	A	48	CYS	0	-0.018	0.015	24.293	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	49	ASN	0	-0.048	-0.048	26.000	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	50	ALA	0	0.048	0.034	28.498	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	51	PHE	0	0.038	0.001	30.461	0.002	0.002	0.000	0.000	0.000	0.000
53	A	52	GLN	0	0.006	0.004	33.570	0.010	0.010	0.000	0.000	0.000	0.000
54	A	53	THR	0	0.001	-0.003	35.445	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	54	ASP	-1	-0.852	-0.933	36.447	0.090	0.090	0.000	0.000	0.000	0.000
56	A	55	TRP	0	-0.047	-0.022	36.974	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	56	TYR	0	-0.091	-0.073	34.755	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	57	ASP	-1	-0.868	-0.941	32.792	0.100	0.100	0.000	0.000	0.000	0.000
59	A	58	HIS	0	0.018	0.012	30.697	0.000	0.000	0.000	0.000	0.000	0.000
60	A	59	GLU	-1	-0.804	-0.891	26.812	0.166	0.166	0.000	0.000	0.000	0.000
61	A	60	THR	0	-0.009	-0.009	31.138	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	61	ILE	0	-0.043	-0.031	29.598	0.010	0.010	0.000	0.000	0.000	0.000
63	A	62	ALA	0	0.019	0.014	29.363	0.011	0.011	0.000	0.000	0.000	0.000
64	A	63	SER	0	0.014	0.004	29.939	0.009	0.009	0.000	0.000	0.000	0.000
65	A	64	VAL	0	0.025	-0.002	24.758	0.011	0.011	0.000	0.000	0.000	0.000
66	A	65	LYS	1	0.748	0.866	25.067	-0.190	-0.190	0.000	0.000	0.000	0.000
67	A	66	HIS	0	0.054	0.013	24.731	0.028	0.028	0.000	0.000	0.000	0.000
68	A	67	VAL	0	0.004	0.015	23.067	0.013	0.013	0.000	0.000	0.000	0.000
69	A	68	ILE	0	-0.005	-0.012	19.453	0.023	0.023	0.000	0.000	0.000	0.000
70	A	69	GLU	-1	-0.872	-0.922	20.048	0.279	0.279	0.000	0.000	0.000	0.000
71	A	70	GLN	0	-0.053	-0.028	20.678	0.012	0.012	0.000	0.000	0.000	0.000
72	A	71	TRP	0	0.013	-0.016	13.305	0.053	0.053	0.000	0.000	0.000	0.000
73	A	72	PHE	0	0.002	0.004	14.277	0.071	0.071	0.000	0.000	0.000	0.000
74	A	73	GLU	-1	-0.834	-0.912	15.881	0.495	0.495	0.000	0.000	0.000	0.000
75	A	74	ASP	-1	-0.872	-0.907	16.961	0.353	0.353	0.000	0.000	0.000	0.000
76	A	75	ASN	0	-0.083	-0.071	12.724	0.065	0.065	0.000	0.000	0.000	0.000
77	A	76	ARG	1	0.854	0.942	11.407	-0.304	-0.304	0.000	0.000	0.000	0.000
78	A	77	ASN	0	-0.078	-0.057	9.772	0.011	0.011	0.000	0.000	0.000	0.000
79	A	78	LYS	1	0.837	0.925	8.274	-0.298	-0.298	0.000	0.000	0.000	0.000
80	A	79	SER	0	-0.075	-0.031	1.881	-9.343	-10.647	6.273	-2.613	-2.356	0.029
81	A	80	PHE	0	0.034	0.001	3.842	-2.432	-2.018	0.003	-0.138	-0.278	0.000
82	A	81	GLU	-1	-0.781	-0.872	1.650	-39.456	-48.026	31.520	-13.304	-9.646	-0.127
83	A	82	THR	0	-0.023	-0.020	3.273	1.828	1.755	0.000	0.330	-0.257	0.000
84	A	83	TYR	0	0.054	0.021	6.445	0.069	0.069	0.000	0.000	0.000	0.000
85	A	84	GLU	-1	-0.790	-0.896	9.593	-0.017	-0.017	0.000	0.000	0.000	0.000
86	A	85	ALA	0	-0.046	-0.012	6.806	-0.031	-0.031	0.000	0.000	0.000	0.000
87	A	86	ALA	0	0.021	0.004	8.233	0.112	0.112	0.000	0.000	0.000	0.000
88	A	87	LEU	0	-0.015	-0.013	9.629	0.000	0.000	0.000	0.000	0.000	0.000
89	A	88	LYS	1	0.832	0.913	12.245	0.004	0.004	0.000	0.000	0.000	0.000
90	A	89	LEU	0	-0.034	0.000	9.233	0.013	0.013	0.000	0.000	0.000	0.000
91	A	90	VAL	0	-0.016	0.009	13.496	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	91	ASP	-1	-0.832	-0.914	16.556	0.113	0.113	0.000	0.000	0.000	0.000
93	A	92	SER	0	-0.056	-0.025	18.411	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	93	LEU	0	-0.014	-0.003	19.166	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	94	GLU	-1	-0.801	-0.896	21.770	0.122	0.122	0.000	0.000	0.000	0.000
96	A	95	ASN	0	-0.041	-0.016	24.136	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	96	THR	0	-0.060	-0.023	23.956	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	97	PRO	0	0.050	0.035	24.331	0.019	0.019	0.000	0.000	0.000	0.000
99	A	98	ALA	0	0.055	0.010	24.120	0.011	0.011	0.000	0.000	0.000	0.000
100	A	99	ALA	0	0.007	0.001	23.174	0.016	0.016	0.000	0.000	0.000	0.000
101	A	100	ARG	1	0.770	0.863	18.046	-0.159	-0.159	0.000	0.000	0.000	0.000
102	A	101	ALA	0	0.000	-0.003	19.370	0.026	0.026	0.000	0.000	0.000	0.000
103	A	102	THR	0	-0.030	-0.034	20.339	0.009	0.009	0.000	0.000	0.000	0.000
104	A	103	ILE	0	0.007	0.008	15.330	0.022	0.022	0.000	0.000	0.000	0.000
105	A	104	VAL	0	-0.022	-0.013	15.679	0.043	0.043	0.000	0.000	0.000	0.000
106	A	105	MET	0	-0.017	0.024	15.991	0.019	0.019	0.000	0.000	0.000	0.000
107	A	106	ALA	0	0.035	0.032	15.355	0.007	0.007	0.000	0.000	0.000	0.000
108	A	107	LEU	0	0.028	-0.012	10.690	0.060	0.060	0.000	0.000	0.000	0.000
109	A	108	TYR	0	-0.045	-0.031	11.616	0.046	0.046	0.000	0.000	0.000	0.000
110	A	109	GLN	0	-0.040	-0.038	13.510	0.009	0.009	0.000	0.000	0.000	0.000
111	A	110	MET	0	-0.033	0.015	8.592	0.031	0.031	0.000	0.000	0.000	0.000
112	A	111	PHE	0	-0.004	0.015	4.963	0.078	0.078	0.000	0.000	0.000	0.000
113	A	112	HIS	1	0.783	0.889	10.269	-0.457	-0.457	0.000	0.000	0.000	0.000
114	A	113	VAL	0	0.035	0.033	13.970	0.007	0.007	0.000	0.000	0.000	0.000
115	A	114	LEU	0	0.009	0.005	16.080	-0.028	-0.028	0.000	0.000	0.000	0.000
116	A	115	PRO	0	0.004	0.011	19.286	-0.014	-0.014	0.000	0.000	0.000	0.000
117	A	116	SER	0	0.046	0.019	22.681	0.009	0.009	0.000	0.000	0.000	0.000
118	A	117	PHE	0	-0.087	-0.027	24.794	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	118	SER	0	0.054	0.013	28.757	0.001	0.001	0.000	0.000	0.000	0.000
120	A	119	VAL	0	-0.040	-0.013	30.693	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	120	ALA	0	0.013	-0.002	33.362	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	121	TYR	0	0.007	0.004	36.787	0.004	0.004	0.000	0.000	0.000	0.000
123	A	122	GLY	0	0.015	0.010	38.690	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	123	ALA	0	0.005	0.010	40.104	0.003	0.003	0.000	0.000	0.000	0.000
125	A	124	THR	0	0.024	0.010	40.970	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	125	ALA	0	0.014	0.006	43.924	0.000	0.000	0.000	0.000	0.000	0.000
127	A	126	SER	0	0.013	0.006	47.468	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	127	GLY	0	0.030	0.008	48.798	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	128	LEU	0	-0.013	-0.005	51.470	0.001	0.001	0.000	0.000	0.000	0.000
130	A	129	SER	0	0.040	0.028	53.188	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	130	ASN	0	0.073	0.020	54.515	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	131	LYS	1	0.971	0.986	47.633	-0.048	-0.048	0.000	0.000	0.000	0.000
133	A	132	GLN	0	-0.017	0.001	46.823	0.002	0.002	0.000	0.000	0.000	0.000
134	A	133	LEU	0	0.050	0.017	50.633	0.000	0.000	0.000	0.000	0.000	0.000
135	A	134	GLU	-1	-0.786	-0.891	52.584	0.029	0.029	0.000	0.000	0.000	0.000
136	A	135	SER	0	-0.022	-0.002	46.894	0.001	0.001	0.000	0.000	0.000	0.000
137	A	136	LEU	0	-0.022	0.008	46.941	0.001	0.001	0.000	0.000	0.000	0.000
138	A	137	LYS	1	0.842	0.902	48.892	-0.028	-0.028	0.000	0.000	0.000	0.000
139	A	138	ALA	0	-0.034	-0.014	49.021	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	139	THR	0	-0.074	-0.060	44.243	0.001	0.001	0.000	0.000	0.000	0.000
141	A	140	LYS	1	0.773	0.896	44.833	-0.026	-0.026	0.000	0.000	0.000	0.000
142	A	141	PRO	0	-0.027	0.009	43.478	0.000	0.000	0.000	0.000	0.000	0.000
143	A	142	THR	0	0.007	-0.011	41.108	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	143	ARG	1	0.783	0.876	37.161	-0.051	-0.051	0.000	0.000	0.000	0.000
145	A	144	ILE	0	0.006	0.003	43.641	0.002	0.002	0.000	0.000	0.000	0.000
146	A	145	LYS	1	0.813	0.905	39.387	-0.057	-0.057	0.000	0.000	0.000	0.000
147	A	146	LEU	0	-0.028	-0.018	44.947	0.002	0.002	0.000	0.000	0.000	0.000
148	A	147	LYS	1	0.917	0.954	48.088	-0.046	-0.046	0.000	0.000	0.000	0.000
149	A	148	TRP	0	0.016	0.004	48.989	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	149	THR	0	-0.006	-0.012	51.808	0.001	0.001	0.000	0.000	0.000	0.000
151	A	150	PRO	0	0.043	0.007	54.946	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	151	GLN	0	-0.017	-0.009	57.566	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	152	ILE	0	0.022	0.035	52.538	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	153	MET	0	0.034	0.016	55.818	0.000	0.000	0.000	0.000	0.000	0.000
155	A	154	HIS	0	0.014	0.013	58.146	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	155	GLN	0	0.000	-0.009	54.713	0.000	0.000	0.000	0.000	0.000	0.000
157	A	156	ILE	0	0.050	0.024	53.160	0.000	0.000	0.000	0.000	0.000	0.000
158	A	157	ARG	1	0.903	0.945	55.351	-0.022	-0.022	0.000	0.000	0.000	0.000
159	A	158	VAL	0	-0.015	-0.004	56.873	0.000	0.000	0.000	0.000	0.000	0.000
160	A	159	LEU	0	-0.034	-0.022	50.810	0.000	0.000	0.000	0.000	0.000	0.000
161	A	160	ARG	1	0.827	0.899	50.392	-0.025	-0.025	0.000	0.000	0.000	0.000
162	A	161	GLU	-1	-0.929	-0.944	55.708	0.018	0.018	0.000	0.000	0.000	0.000
163	A	162	LEU	0	-0.070	-0.018	51.786	0.000	0.000	0.000	0.000	0.000	0.000
164	A	163	ASP	-1	-0.808	-0.900	53.697	0.025	0.025	0.000	0.000	0.000	0.000
165	A	164	PHE	0	-0.059	-0.045	47.988	0.000	0.000	0.000	0.000	0.000	0.000
166	A	165	HIS	0	0.026	0.025	48.041	0.000	0.000	0.000	0.000	0.000	0.000
167	A	166	PHE	0	0.014	0.001	46.847	0.002	0.002	0.000	0.000	0.000	0.000
168	A	167	GLN	0	-0.004	-0.007	43.805	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	168	LEU	0	0.018	0.020	45.935	0.002	0.002	0.000	0.000	0.000	0.000
170	A	169	VAL	0	-0.014	-0.007	42.672	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	170	ILE	0	-0.011	-0.002	45.949	0.000	0.000	0.000	0.000	0.000	0.000
172	A	171	ASP	-1	-0.806	-0.890	44.361	0.051	0.051	0.000	0.000	0.000	0.000
173	A	172	ALA	0	0.034	0.017	46.095	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	173	ASN	0	-0.080	-0.028	44.504	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	174	GLU	-1	-0.767	-0.869	44.157	0.053	0.053	0.000	0.000	0.000	0.000
176	A	175	SER	0	-0.097	-0.060	47.345	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	176	LEU	0	-0.045	-0.005	50.837	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	177	ASP	-1	-0.796	-0.901	53.352	0.028	0.028	0.000	0.000	0.000	0.000
179	A	178	ARG	1	0.839	0.869	56.257	-0.027	-0.027	0.000	0.000	0.000	0.000
180	A	179	GLN	0	-0.081	-0.049	58.703	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	180	ASP	-1	-0.838	-0.917	56.062	0.029	0.029	0.000	0.000	0.000	0.000
182	A	181	PHE	0	0.017	0.012	55.523	0.000	0.000	0.000	0.000	0.000	0.000
183	A	182	THR	0	0.013	-0.002	58.272	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	183	GLN	0	0.005	0.008	57.370	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	184	LEU	0	0.005	-0.003	52.440	0.000	0.000	0.000	0.000	0.000	0.000
186	A	185	GLN	0	0.014	-0.003	55.664	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	186	LEU	0	-0.081	-0.029	58.100	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	187	LEU	0	0.021	-0.001	51.885	0.000	0.000	0.000	0.000	0.000	0.000
189	A	188	ALA	0	0.003	0.008	53.701	0.000	0.000	0.000	0.000	0.000	0.000
190	A	189	ARG	1	0.874	0.946	54.508	-0.017	-0.017	0.000	0.000	0.000	0.000
191	A	190	GLU	-1	-0.909	-0.948	54.418	0.021	0.021	0.000	0.000	0.000	0.000
192	A	191	GLN	0	-0.067	-0.040	51.959	0.002	0.002	0.000	0.000	0.000	0.000
193	A	192	VAL	0	-0.010	0.005	48.249	0.001	0.001	0.000	0.000	0.000	0.000
194	A	193	LEU	0	-0.037	-0.015	42.278	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	194	TYR	0	-0.023	-0.031	39.614	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	195	ILE	0	-0.014	-0.008	45.480	0.001	0.001	0.000	0.000	0.000	0.000
197	A	196	GLU	-1	-0.794	-0.899	40.453	0.052	0.052	0.000	0.000	0.000	0.000
198	A	197	GLU	-1	-0.759	-0.875	41.238	0.049	0.049	0.000	0.000	0.000	0.000
199	A	198	PRO	0	0.023	0.013	44.916	0.001	0.001	0.000	0.000	0.000	0.000
200	A	199	PHE	0	0.051	0.022	48.126	0.000	0.000	0.000	0.000	0.000	0.000
201	A	200	LYS	1	0.844	0.923	43.762	-0.050	-0.050	0.000	0.000	0.000	0.000
202	A	201	ASP	-1	-0.863	-0.911	47.074	0.033	0.033	0.000	0.000	0.000	0.000
203	A	202	ILE	0	0.010	-0.010	44.115	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	203	SER	0	0.001	-0.013	47.983	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	204	MET	0	-0.046	-0.014	50.966	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	205	LEU	0	-0.061	-0.033	47.060	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	206	ASP	-1	-0.854	-0.937	51.205	0.023	0.023	0.000	0.000	0.000	0.000
208	A	207	GLU	-1	-0.894	-0.912	53.642	0.023	0.023	0.000	0.000	0.000	0.000
209	A	208	VAL	0	-0.039	-0.020	54.173	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	209	ALA	0	0.002	0.011	55.261	0.000	0.000	0.000	0.000	0.000	0.000
211	A	210	ASP	-1	-0.761	-0.883	50.830	0.019	0.019	0.000	0.000	0.000	0.000
212	A	211	GLY	0	-0.059	-0.023	52.322	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	212	THR	0	-0.096	-0.059	53.506	0.000	0.000	0.000	0.000	0.000	0.000
214	A	213	ILE	0	0.023	0.009	51.728	0.000	0.000	0.000	0.000	0.000	0.000
215	A	214	PRO	0	0.000	-0.004	49.605	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	215	PRO	0	-0.013	-0.004	45.627	0.000	0.000	0.000	0.000	0.000	0.000
217	A	216	ILE	0	0.053	0.035	45.087	0.002	0.002	0.000	0.000	0.000	0.000
218	A	217	ALA	0	-0.020	-0.014	40.950	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	218	LEU	0	0.011	0.015	38.763	0.001	0.001	0.000	0.000	0.000	0.000
220	A	219	ASP	-1	-0.849	-0.916	37.097	0.069	0.069	0.000	0.000	0.000	0.000
221	A	220	GLU	-1	-0.734	-0.840	37.249	0.072	0.072	0.000	0.000	0.000	0.000
222	A	221	LYS	1	0.770	0.853	38.521	-0.042	-0.042	0.000	0.000	0.000	0.000
223	A	222	ALA	0	-0.053	-0.017	34.815	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	223	THR	0	-0.063	-0.054	33.816	0.004	0.004	0.000	0.000	0.000	0.000
225	A	224	SER	0	0.025	-0.021	30.848	0.006	0.006	0.000	0.000	0.000	0.000
226	A	225	LEU	0	0.008	-0.004	28.398	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	226	LEU	0	0.013	0.005	31.191	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	227	ASP	-1	-0.809	-0.858	33.737	0.058	0.058	0.000	0.000	0.000	0.000
229	A	228	ILE	0	-0.019	-0.006	32.986	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	229	ILE	0	0.000	0.001	32.814	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	230	ASN	0	-0.010	-0.010	37.027	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	231	LEU	0	-0.021	-0.006	39.193	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	232	ILE	0	-0.023	-0.016	37.468	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	233	GLU	-1	-0.872	-0.925	39.994	0.015	0.015	0.000	0.000	0.000	0.000
235	A	234	LEU	0	-0.077	-0.024	42.756	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	235	TYR	0	0.016	0.015	44.818	0.000	0.000	0.000	0.000	0.000	0.000
237	A	236	ASN	0	0.013	0.001	45.098	0.000	0.000	0.000	0.000	0.000	0.000
238	A	237	VAL	0	-0.014	-0.001	41.679	0.001	0.001	0.000	0.000	0.000	0.000
239	A	238	LYS	1	0.872	0.934	42.302	-0.020	-0.020	0.000	0.000	0.000	0.000
240	A	239	VAL	0	-0.048	-0.016	38.864	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	240	VAL	0	0.038	0.020	34.918	0.001	0.001	0.000	0.000	0.000	0.000
242	A	241	VAL	0	-0.018	-0.008	34.731	0.001	0.001	0.000	0.000	0.000	0.000
243	A	242	LEU	0	-0.006	0.003	29.538	0.003	0.003	0.000	0.000	0.000	0.000
244	A	243	LYS	1	0.856	0.912	30.550	-0.074	-0.074	0.000	0.000	0.000	0.000
245	A	244	PRO	0	0.007	-0.012	24.951	0.003	0.003	0.000	0.000	0.000	0.000
246	A	245	PHE	0	0.015	-0.009	25.386	0.004	0.004	0.000	0.000	0.000	0.000
247	A	246	ARG	1	0.896	0.943	26.458	-0.076	-0.076	0.000	0.000	0.000	0.000
248	A	247	LEU	0	-0.023	-0.009	25.873	-0.006	-0.006	0.000	0.000	0.000	0.000
249	A	248	GLY	0	0.037	0.028	23.337	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	249	GLY	0	0.026	0.016	20.427	0.024	0.024	0.000	0.000	0.000	0.000
251	A	250	ILE	0	-0.019	-0.014	18.509	-0.020	-0.020	0.000	0.000	0.000	0.000
252	A	251	ASP	-1	-0.816	-0.901	17.256	0.158	0.158	0.000	0.000	0.000	0.000
253	A	252	LYS	1	0.827	0.925	19.281	-0.144	-0.144	0.000	0.000	0.000	0.000
254	A	253	VAL	0	-0.005	0.004	22.637	-0.015	-0.015	0.000	0.000	0.000	0.000
255	A	254	GLN	0	-0.036	-0.020	22.982	0.000	0.000	0.000	0.000	0.000	0.000
256	A	255	THR	0	0.084	0.036	23.508	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	256	ALA	0	0.014	0.025	25.615	-0.007	-0.007	0.000	0.000	0.000	0.000
258	A	257	ILE	0	-0.009	-0.009	27.358	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	258	ASP	-1	-0.833	-0.911	26.464	0.015	0.015	0.000	0.000	0.000	0.000
260	A	259	THR	0	-0.023	-0.024	28.829	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	260	LEU	0	0.014	0.012	31.349	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	261	LYS	1	0.860	0.918	32.332	-0.025	-0.025	0.000	0.000	0.000	0.000
263	A	262	SER	0	-0.122	-0.064	33.515	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	263	HIS	1	0.807	0.885	35.446	-0.020	-0.020	0.000	0.000	0.000	0.000
265	A	264	GLY	0	-0.001	0.007	38.030	0.001	0.001	0.000	0.000	0.000	0.000
266	A	265	ALA	0	-0.005	0.015	37.330	0.000	0.000	0.000	0.000	0.000	0.000
267	A	266	LYS	1	0.829	0.915	36.911	-0.025	-0.025	0.000	0.000	0.000	0.000
268	A	267	VAL	0	-0.003	-0.003	31.618	0.003	0.003	0.000	0.000	0.000	0.000
269	A	268	VAL	0	-0.035	-0.017	34.240	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	269	ILE	0	0.013	0.023	28.385	0.002	0.002	0.000	0.000	0.000	0.000
271	A	270	GLY	0	0.022	0.006	31.426	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	271	GLY	0	0.046	0.034	31.086	0.007	0.007	0.000	0.000	0.000	0.000
273	A	272	MET	0	-0.057	-0.029	31.923	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	273	TYR	0	0.018	0.012	32.880	0.006	0.006	0.000	0.000	0.000	0.000
275	A	274	GLU	-1	-0.796	-0.837	28.317	0.126	0.126	0.000	0.000	0.000	0.000
276	A	275	TYR	0	0.023	-0.004	28.938	-0.009	-0.009	0.000	0.000	0.000	0.000
277	A	276	GLY	0	0.003	-0.035	28.818	0.002	0.002	0.000	0.000	0.000	0.000
278	A	277	LEU	0	-0.022	0.011	21.221	0.001	0.001	0.000	0.000	0.000	0.000
279	A	278	SER	0	0.006	-0.035	24.339	0.010	0.010	0.000	0.000	0.000	0.000
280	A	279	ARG	1	0.757	0.881	25.629	-0.112	-0.112	0.000	0.000	0.000	0.000
281	A	280	TYR	0	-0.013	-0.020	21.262	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	281	PHE	0	0.034	-0.005	19.008	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	282	THR	0	-0.012	-0.036	23.694	-0.008	-0.008	0.000	0.000	0.000	0.000
284	A	283	ALA	0	0.002	-0.004	26.963	-0.012	-0.012	0.000	0.000	0.000	0.000
285	A	284	MET	0	-0.084	-0.032	20.006	-0.005	-0.005	0.000	0.000	0.000	0.000
286	A	285	LEU	0	-0.038	-0.024	22.658	-0.010	-0.010	0.000	0.000	0.000	0.000
287	A	286	ALA	0	0.019	0.012	25.902	-0.012	-0.012	0.000	0.000	0.000	0.000
288	A	287	ARG	1	0.901	0.950	24.286	-0.071	-0.071	0.000	0.000	0.000	0.000
289	A	288	LYS	1	0.855	0.923	22.919	-0.074	-0.074	0.000	0.000	0.000	0.000
290	A	289	GLY	0	0.031	0.034	29.120	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	290	ASP	-1	-0.823	-0.901	32.519	0.023	0.023	0.000	0.000	0.000	0.000
292	A	291	TYR	0	0.012	-0.010	35.699	-0.005	-0.005	0.000	0.000	0.000	0.000
293	A	292	PRO	0	0.008	0.009	34.782	0.003	0.003	0.000	0.000	0.000	0.000
294	A	293	GLY	0	0.067	0.038	32.701	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	294	ASP	-1	-0.843	-0.908	33.745	0.057	0.057	0.000	0.000	0.000	0.000
296	A	295	VAL	0	-0.024	-0.007	31.223	0.005	0.005	0.000	0.000	0.000	0.000
297	A	296	THR	0	-0.007	-0.003	33.783	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	297	PRO	0	0.007	-0.003	34.383	0.005	0.005	0.000	0.000	0.000	0.000
299	A	298	ALA	0	0.021	0.009	33.876	0.003	0.003	0.000	0.000	0.000	0.000
300	A	299	GLY	0	-0.007	0.002	35.289	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	300	TYR	0	-0.066	-0.032	37.834	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	301	TYR	0	0.011	-0.008	35.626	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	302	PHE	0	0.024	0.019	33.988	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	303	GLU	-1	-0.872	-0.945	38.465	0.066	0.066	0.000	0.000	0.000	0.000
305	A	304	GLN	0	-0.003	0.010	34.883	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	305	ASP	-1	-0.772	-0.893	30.719	0.124	0.124	0.000	0.000	0.000	0.000
307	A	306	VAL	0	0.018	0.031	26.921	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	307	VAL	0	-0.051	-0.001	25.272	0.009	0.009	0.000	0.000	0.000	0.000
309	A	308	ALA	0	0.091	0.040	28.446	-0.008	-0.008	0.000	0.000	0.000	0.000
310	A	309	HIS	0	-0.053	-0.051	30.156	0.003	0.003	0.000	0.000	0.000	0.000
311	A	310	SER	0	-0.042	-0.013	27.649	-0.005	-0.005	0.000	0.000	0.000	0.000
312	A	311	GLY	0	0.075	0.026	30.025	0.000	0.000	0.000	0.000	0.000	0.000
313	A	312	ILE	0	-0.028	-0.013	32.649	-0.005	-0.005	0.000	0.000	0.000	0.000
314	A	313	LEU	0	0.012	0.007	35.556	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	314	LYS	1	0.848	0.905	34.403	-0.063	-0.063	0.000	0.000	0.000	0.000
316	A	315	GLU	-1	-0.931	-0.965	39.688	0.037	0.037	0.000	0.000	0.000	0.000
317	A	316	GLY	0	0.068	0.053	41.821	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	317	ARG	1	0.825	0.903	33.672	-0.049	-0.049	0.000	0.000	0.000	0.000
319	A	318	LEU	0	0.015	0.017	34.264	0.001	0.001	0.000	0.000	0.000	0.000
320	A	319	GLU	-1	-0.820	-0.894	32.328	0.063	0.063	0.000	0.000	0.000	0.000
321	A	320	PHE	0	-0.009	0.009	27.481	0.003	0.003	0.000	0.000	0.000	0.000
322	A	321	ARG	1	0.958	0.970	26.379	-0.113	-0.113	0.000	0.000	0.000	0.000
323	A	322	PRO	0	0.010	0.002	21.005	0.003	0.003	0.000	0.000	0.000	0.000
324	A	323	PRO	0	0.011	0.014	21.155	-0.008	-0.008	0.000	0.000	0.000	0.000
325	A	324	LEU	0	-0.033	-0.029	21.172	0.017	0.017	0.000	0.000	0.000	0.000
326	A	325	VAL	0	0.005	0.004	22.793	-0.017	-0.017	0.000	0.000	0.000	0.000
327	A	326	ASP	-1	-0.808	-0.859	24.656	0.138	0.138	0.000	0.000	0.000	0.000
328	A	327	ILE	0	-0.003	-0.022	23.907	-0.004	-0.004	0.000	0.000	0.000	0.000
329	A	328	THR	0	-0.088	-0.066	26.493	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	329	GLN	0	-0.020	-0.011	30.052	-0.011	-0.011	0.000	0.000	0.000	0.000
331	A	330	LEU	0	-0.053	-0.008	25.276	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	331	GLN	0	0.009	0.007	29.494	-0.009	-0.009	0.000	0.000	0.000	0.000
333	A	332	PRO	0	-0.003	-0.011	28.049	0.009	0.009	0.000	0.000	0.000	0.000
334	A	333	TYR	0	-0.020	-0.008	27.987	-0.011	-0.011	0.000	0.000	0.000	0.000
335	A	334	GLU	-1	-0.843	-0.921	28.982	0.171	0.171	0.000	0.000	0.000	0.000
336	A	335	GLY	0	0.018	0.013	30.275	0.008	0.008	0.000	0.000	0.000	0.000
337	A	336	HIS	0	-0.017	-0.030	31.823	0.000	0.000	0.000	0.000	0.000	0.000
338	A	337	HIS	0	-0.003	0.002	29.231	-0.011	-0.011	0.000	0.000	0.000	0.000
339	A	338	HIS	0	0.006	0.036	32.262	0.002	0.002	0.000	0.000	0.000	0.000
340	A	339	HIS	0	-0.049	-0.034	33.606	-0.008	-0.008	0.000	0.000	0.000	0.000
341	A	340	HIS	0	0.008	0.007	37.146	0.004	0.004	0.000	0.000	0.000	0.000
342	A	341	HIS	0	0.002	0.005	37.824	-0.005	-0.005	0.000	0.000	0.000	0.000

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