FMO DATABASE

FMODB ID: 3JVLL

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	OptHSide
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	-5567231.907306
FMO2-HF: Nuclear repulsion	5431648.842086
FMO2-HF: Total energy	-135583.06522
FMO2-MP2: Total energy	-135983.588658

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.
-49.632	-48.89	25.365	-13.519	-12.587	-0.081

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 : -0.045 / q_NPA : -0.031

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	0.957	0.989	3.825	-2.050	-0.110	-0.026	-0.974	-0.940	0.004
4	A	3	LEU	0	0.013	0.006	6.824	-0.376	-0.376	0.000	0.000	0.000	0.000
5	A	4	THR	0	0.012	-0.004	10.535	0.035	0.035	0.000	0.000	0.000	0.000
6	A	5	ALA	0	-0.054	-0.033	12.759	-0.094	-0.094	0.000	0.000	0.000	0.000
7	A	6	LEU	0	0.052	0.042	15.729	0.039	0.039	0.000	0.000	0.000	0.000
8	A	7	HIS	1	0.787	0.906	18.367	-0.370	-0.370	0.000	0.000	0.000	0.000
9	A	8	PHE	0	0.080	0.036	21.560	0.009	0.009	0.000	0.000	0.000	0.000
10	A	9	TYR	0	-0.049	-0.061	22.136	-0.018	-0.018	0.000	0.000	0.000	0.000
11	A	10	LYS	1	0.802	0.894	26.687	-0.133	-0.133	0.000	0.000	0.000	0.000
12	A	11	TYR	0	-0.032	-0.042	29.713	0.002	0.002	0.000	0.000	0.000	0.000
13	A	12	SER	0	-0.030	-0.056	31.527	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	13	GLU	-1	-0.788	-0.857	34.956	0.103	0.103	0.000	0.000	0.000	0.000
15	A	14	PRO	0	-0.040	-0.017	37.154	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	15	PHE	0	0.001	-0.019	37.418	0.002	0.002	0.000	0.000	0.000	0.000
17	A	16	LYS	1	0.778	0.900	40.322	-0.078	-0.078	0.000	0.000	0.000	0.000
18	A	17	SER	0	-0.048	-0.023	43.514	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	18	GLN	0	0.006	-0.002	44.113	0.001	0.001	0.000	0.000	0.000	0.000
20	A	19	ILE	0	0.002	0.016	40.680	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	20	VAL	0	0.014	-0.002	44.151	0.001	0.001	0.000	0.000	0.000	0.000
22	A	21	THR	0	-0.051	-0.024	43.354	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	22	PRO	0	0.023	-0.014	46.425	0.001	0.001	0.000	0.000	0.000	0.000
24	A	23	LYS	1	0.843	0.926	39.790	-0.065	-0.065	0.000	0.000	0.000	0.000
25	A	24	VAL	0	0.016	0.024	40.848	0.002	0.002	0.000	0.000	0.000	0.000
26	A	25	THR	0	-0.002	0.006	44.072	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	26	LEU	0	-0.026	-0.010	38.355	0.003	0.003	0.000	0.000	0.000	0.000
28	A	27	THR	0	-0.027	-0.026	42.361	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	28	HIS	0	0.050	0.036	38.383	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	29	ARG	1	0.834	0.937	29.509	-0.135	-0.135	0.000	0.000	0.000	0.000
31	A	30	ASP	-1	-0.791	-0.849	34.192	0.119	0.119	0.000	0.000	0.000	0.000
32	A	31	CYS	0	-0.085	-0.035	28.742	0.002	0.002	0.000	0.000	0.000	0.000
33	A	32	LEU	0	-0.002	0.017	25.364	0.001	0.001	0.000	0.000	0.000	0.000
34	A	33	PHE	0	0.023	-0.005	23.801	0.000	0.000	0.000	0.000	0.000	0.000
35	A	34	ILE	0	-0.014	-0.005	17.979	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	35	GLU	-1	-0.794	-0.881	17.959	0.341	0.341	0.000	0.000	0.000	0.000
37	A	36	LEU	0	-0.012	-0.011	13.463	0.004	0.004	0.000	0.000	0.000	0.000
38	A	37	ILE	0	0.017	0.003	13.672	0.004	0.004	0.000	0.000	0.000	0.000
39	A	38	ASP	-1	-0.704	-0.851	8.139	1.112	1.112	0.000	0.000	0.000	0.000
40	A	39	ASP	-1	-0.866	-0.954	5.658	1.347	1.347	0.000	0.000	0.000	0.000
41	A	40	LYS	1	0.788	0.891	3.445	-2.582	-2.122	0.002	-0.220	-0.241	0.001
42	A	41	GLY	0	-0.024	0.000	10.124	-0.084	-0.084	0.000	0.000	0.000	0.000
43	A	42	ASN	0	-0.097	-0.051	9.663	-0.173	-0.173	0.000	0.000	0.000	0.000
44	A	43	ALA	0	0.008	0.005	12.801	0.067	0.067	0.000	0.000	0.000	0.000
45	A	44	TYR	0	-0.028	-0.008	9.838	-0.034	-0.034	0.000	0.000	0.000	0.000
46	A	45	PHE	0	0.044	0.011	15.667	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	46	GLY	0	-0.004	0.007	18.689	0.006	0.006	0.000	0.000	0.000	0.000
48	A	47	GLU	-1	-0.765	-0.911	20.179	0.157	0.157	0.000	0.000	0.000	0.000
49	A	48	CYS	0	-0.027	0.021	23.874	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	49	ASN	0	-0.038	-0.051	25.505	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	50	ALA	0	0.048	0.034	28.395	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	51	PHE	0	0.027	-0.008	30.335	0.003	0.003	0.000	0.000	0.000	0.000
53	A	52	GLN	0	0.017	-0.001	33.462	0.010	0.010	0.000	0.000	0.000	0.000
54	A	53	THR	0	0.001	-0.004	35.264	0.001	0.001	0.000	0.000	0.000	0.000
55	A	54	ASP	-1	-0.866	-0.938	36.606	0.087	0.087	0.000	0.000	0.000	0.000
56	A	55	TRP	0	-0.041	-0.020	37.282	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	56	TYR	0	-0.075	-0.039	34.080	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	57	ASP	-1	-0.875	-0.953	32.514	0.096	0.096	0.000	0.000	0.000	0.000
59	A	58	HIS	0	0.032	0.022	31.096	0.001	0.001	0.000	0.000	0.000	0.000
60	A	59	GLU	-1	-0.816	-0.902	27.021	0.156	0.156	0.000	0.000	0.000	0.000
61	A	60	THR	0	0.003	-0.009	31.374	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	61	ILE	0	-0.042	-0.032	29.458	0.010	0.010	0.000	0.000	0.000	0.000
63	A	62	ALA	0	0.030	0.018	28.986	0.012	0.012	0.000	0.000	0.000	0.000
64	A	63	SER	0	0.012	0.008	29.630	0.009	0.009	0.000	0.000	0.000	0.000
65	A	64	VAL	0	0.034	0.013	24.477	0.011	0.011	0.000	0.000	0.000	0.000
66	A	65	LYS	1	0.735	0.855	24.883	-0.192	-0.192	0.000	0.000	0.000	0.000
67	A	66	HIS	0	0.034	0.004	24.846	0.026	0.026	0.000	0.000	0.000	0.000
68	A	67	VAL	0	0.007	0.013	22.860	0.013	0.013	0.000	0.000	0.000	0.000
69	A	68	ILE	0	-0.011	-0.016	19.273	0.023	0.023	0.000	0.000	0.000	0.000
70	A	69	GLU	-1	-0.865	-0.915	20.070	0.277	0.277	0.000	0.000	0.000	0.000
71	A	70	GLN	0	-0.044	-0.026	20.838	0.012	0.012	0.000	0.000	0.000	0.000
72	A	71	TRP	0	0.017	-0.013	12.944	0.053	0.053	0.000	0.000	0.000	0.000
73	A	72	PHE	0	-0.022	-0.017	14.391	0.067	0.067	0.000	0.000	0.000	0.000
74	A	73	GLU	-1	-0.854	-0.919	16.079	0.464	0.464	0.000	0.000	0.000	0.000
75	A	74	ASP	-1	-0.861	-0.902	17.197	0.329	0.329	0.000	0.000	0.000	0.000
76	A	75	ASN	0	-0.085	-0.068	12.655	0.046	0.046	0.000	0.000	0.000	0.000
77	A	76	ARG	1	0.867	0.947	11.473	-0.289	-0.289	0.000	0.000	0.000	0.000
78	A	77	ASN	0	-0.075	-0.057	9.714	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	78	LYS	1	0.846	0.942	8.466	-0.385	-0.385	0.000	0.000	0.000	0.000
80	A	79	SER	0	-0.081	-0.039	2.009	-9.084	-8.991	3.922	-1.953	-2.063	0.026
81	A	80	PHE	0	0.027	-0.002	4.004	-1.944	-1.589	0.002	-0.098	-0.259	0.000
82	A	81	GLU	-1	-0.809	-0.895	1.713	-38.794	-40.976	21.465	-10.455	-8.828	-0.112
83	A	82	THR	0	-0.013	-0.015	3.373	1.578	1.654	0.000	0.181	-0.256	0.000
84	A	83	TYR	0	0.067	0.025	6.488	0.192	0.192	0.000	0.000	0.000	0.000
85	A	84	GLU	-1	-0.856	-0.929	9.493	-0.049	-0.049	0.000	0.000	0.000	0.000
86	A	85	ALA	0	-0.022	-0.013	7.155	0.020	0.020	0.000	0.000	0.000	0.000
87	A	86	ALA	0	0.021	0.009	8.193	0.138	0.138	0.000	0.000	0.000	0.000
88	A	87	LEU	0	-0.023	-0.018	9.626	0.025	0.025	0.000	0.000	0.000	0.000
89	A	88	LYS	1	0.868	0.932	12.218	0.093	0.093	0.000	0.000	0.000	0.000
90	A	89	LEU	0	-0.002	0.020	9.392	0.015	0.015	0.000	0.000	0.000	0.000
91	A	90	VAL	0	-0.040	-0.007	13.736	0.006	0.006	0.000	0.000	0.000	0.000
92	A	91	ASP	-1	-0.885	-0.941	16.683	0.062	0.062	0.000	0.000	0.000	0.000
93	A	92	SER	0	-0.019	-0.020	18.758	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	93	LEU	0	-0.031	-0.011	19.054	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	94	GLU	-1	-0.836	-0.917	21.934	0.095	0.095	0.000	0.000	0.000	0.000
96	A	95	ASN	0	-0.036	-0.015	24.032	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	96	THR	0	-0.047	-0.008	24.031	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	97	PRO	0	0.052	0.035	24.337	0.020	0.020	0.000	0.000	0.000	0.000
99	A	98	ALA	0	0.030	0.002	24.122	0.012	0.012	0.000	0.000	0.000	0.000
100	A	99	ALA	0	0.022	0.004	23.104	0.016	0.016	0.000	0.000	0.000	0.000
101	A	100	ARG	1	0.796	0.877	18.285	-0.132	-0.132	0.000	0.000	0.000	0.000
102	A	101	ALA	0	-0.005	-0.006	19.344	0.025	0.025	0.000	0.000	0.000	0.000
103	A	102	THR	0	-0.035	-0.025	20.276	0.010	0.010	0.000	0.000	0.000	0.000
104	A	103	ILE	0	0.021	0.009	15.205	0.026	0.026	0.000	0.000	0.000	0.000
105	A	104	VAL	0	-0.008	-0.001	15.551	0.050	0.050	0.000	0.000	0.000	0.000
106	A	105	MET	0	-0.025	0.027	15.868	0.022	0.022	0.000	0.000	0.000	0.000
107	A	106	ALA	0	0.029	0.030	15.124	0.011	0.011	0.000	0.000	0.000	0.000
108	A	107	LEU	0	0.041	-0.002	10.360	0.066	0.066	0.000	0.000	0.000	0.000
109	A	108	TYR	0	-0.043	-0.035	11.503	0.050	0.050	0.000	0.000	0.000	0.000
110	A	109	GLN	0	-0.070	-0.056	13.331	0.006	0.006	0.000	0.000	0.000	0.000
111	A	110	MET	0	-0.034	0.020	8.562	0.048	0.048	0.000	0.000	0.000	0.000
112	A	111	PHE	0	-0.018	-0.004	5.093	0.154	0.154	0.000	0.000	0.000	0.000
113	A	112	HIS	1	0.781	0.892	10.277	-0.430	-0.430	0.000	0.000	0.000	0.000
114	A	113	VAL	0	0.034	0.032	13.949	0.034	0.034	0.000	0.000	0.000	0.000
115	A	114	LEU	0	-0.004	-0.003	16.089	-0.046	-0.046	0.000	0.000	0.000	0.000
116	A	115	PRO	0	0.014	0.017	19.214	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	116	SER	0	0.042	0.024	22.533	0.010	0.010	0.000	0.000	0.000	0.000
118	A	117	PHE	0	-0.084	-0.023	24.554	-0.013	-0.013	0.000	0.000	0.000	0.000
119	A	118	SER	0	0.092	0.056	28.613	0.003	0.003	0.000	0.000	0.000	0.000
120	A	119	VAL	0	-0.051	-0.023	30.409	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	120	ALA	0	-0.002	-0.010	33.149	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	121	TYR	0	0.037	0.021	36.322	0.005	0.005	0.000	0.000	0.000	0.000
123	A	122	GLY	0	-0.006	0.000	38.684	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	123	ALA	0	0.006	0.011	40.259	0.004	0.004	0.000	0.000	0.000	0.000
125	A	124	THR	0	0.021	0.015	41.090	0.000	0.000	0.000	0.000	0.000	0.000
126	A	125	ALA	0	-0.017	-0.005	44.006	0.001	0.001	0.000	0.000	0.000	0.000
127	A	126	SER	0	0.043	0.015	47.573	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	127	GLY	0	0.029	0.005	49.012	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	128	LEU	0	-0.015	-0.010	51.655	0.001	0.001	0.000	0.000	0.000	0.000
130	A	129	SER	0	0.051	0.035	52.828	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	130	ASN	0	0.077	0.026	54.424	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	131	LYS	1	0.987	0.998	47.588	-0.050	-0.050	0.000	0.000	0.000	0.000
133	A	132	GLN	0	-0.015	-0.001	46.935	0.002	0.002	0.000	0.000	0.000	0.000
134	A	133	LEU	0	0.044	0.004	50.425	0.000	0.000	0.000	0.000	0.000	0.000
135	A	134	GLU	-1	-0.814	-0.903	52.449	0.031	0.031	0.000	0.000	0.000	0.000
136	A	135	SER	0	-0.021	-0.001	46.692	0.001	0.001	0.000	0.000	0.000	0.000
137	A	136	LEU	0	-0.023	0.006	46.991	0.001	0.001	0.000	0.000	0.000	0.000
138	A	137	LYS	1	0.883	0.924	48.998	-0.030	-0.030	0.000	0.000	0.000	0.000
139	A	138	ALA	0	-0.031	-0.005	48.989	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	139	THR	0	-0.069	-0.064	44.238	0.001	0.001	0.000	0.000	0.000	0.000
141	A	140	LYS	1	0.824	0.945	44.878	-0.028	-0.028	0.000	0.000	0.000	0.000
142	A	141	PRO	0	-0.015	0.011	43.381	0.000	0.000	0.000	0.000	0.000	0.000
143	A	142	THR	0	0.033	0.005	41.242	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	143	ARG	1	0.788	0.879	37.350	-0.047	-0.047	0.000	0.000	0.000	0.000
145	A	144	ILE	0	0.001	0.006	43.691	0.003	0.003	0.000	0.000	0.000	0.000
146	A	145	LYS	1	0.821	0.904	39.569	-0.055	-0.055	0.000	0.000	0.000	0.000
147	A	146	LEU	0	-0.019	-0.012	45.046	0.002	0.002	0.000	0.000	0.000	0.000
148	A	147	LYS	1	0.906	0.947	47.890	-0.046	-0.046	0.000	0.000	0.000	0.000
149	A	148	TRP	0	0.020	0.005	48.864	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	149	THR	0	-0.008	-0.007	51.625	0.001	0.001	0.000	0.000	0.000	0.000
151	A	150	PRO	0	0.064	0.010	54.622	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	151	GLN	0	-0.038	-0.018	57.244	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	152	ILE	0	0.040	0.038	52.559	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	153	MET	0	0.040	0.016	55.882	0.000	0.000	0.000	0.000	0.000	0.000
155	A	154	HIS	0	0.011	0.003	58.352	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	155	GLN	0	-0.004	0.001	54.593	0.001	0.001	0.000	0.000	0.000	0.000
157	A	156	ILE	0	0.048	0.023	53.325	0.000	0.000	0.000	0.000	0.000	0.000
158	A	157	ARG	1	0.883	0.930	55.575	-0.022	-0.022	0.000	0.000	0.000	0.000
159	A	158	VAL	0	0.017	0.025	56.688	0.000	0.000	0.000	0.000	0.000	0.000
160	A	159	LEU	0	-0.031	-0.027	50.945	0.000	0.000	0.000	0.000	0.000	0.000
161	A	160	ARG	1	0.856	0.919	50.505	-0.023	-0.023	0.000	0.000	0.000	0.000
162	A	161	GLU	-1	-0.917	-0.942	55.814	0.018	0.018	0.000	0.000	0.000	0.000
163	A	162	LEU	0	-0.077	-0.029	51.521	0.000	0.000	0.000	0.000	0.000	0.000
164	A	163	ASP	-1	-0.882	-0.919	53.422	0.026	0.026	0.000	0.000	0.000	0.000
165	A	164	PHE	0	-0.090	-0.062	48.111	0.000	0.000	0.000	0.000	0.000	0.000
166	A	165	HIS	0	0.057	0.023	48.404	0.000	0.000	0.000	0.000	0.000	0.000
167	A	166	PHE	0	-0.015	-0.015	46.770	0.002	0.002	0.000	0.000	0.000	0.000
168	A	167	GLN	0	-0.008	-0.013	43.817	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	168	LEU	0	0.031	0.022	45.952	0.002	0.002	0.000	0.000	0.000	0.000
170	A	169	VAL	0	-0.014	0.001	42.519	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	170	ILE	0	-0.008	-0.001	45.808	0.001	0.001	0.000	0.000	0.000	0.000
172	A	171	ASP	-1	-0.814	-0.893	44.185	0.048	0.048	0.000	0.000	0.000	0.000
173	A	172	ALA	0	0.034	0.010	46.019	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	173	ASN	0	-0.067	-0.011	44.405	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	174	GLU	-1	-0.779	-0.877	44.330	0.049	0.049	0.000	0.000	0.000	0.000
176	A	175	SER	0	-0.091	-0.062	47.537	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	176	LEU	0	-0.039	0.001	51.008	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	177	ASP	-1	-0.799	-0.924	53.365	0.026	0.026	0.000	0.000	0.000	0.000
179	A	178	ARG	1	0.826	0.868	56.055	-0.023	-0.023	0.000	0.000	0.000	0.000
180	A	179	GLN	0	-0.103	-0.050	58.829	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	180	ASP	-1	-0.849	-0.925	56.252	0.027	0.027	0.000	0.000	0.000	0.000
182	A	181	PHE	0	0.016	0.006	55.610	0.000	0.000	0.000	0.000	0.000	0.000
183	A	182	THR	0	0.024	0.006	58.351	0.000	0.000	0.000	0.000	0.000	0.000
184	A	183	GLN	0	0.004	0.004	57.468	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	184	LEU	0	0.000	-0.002	52.442	0.000	0.000	0.000	0.000	0.000	0.000
186	A	185	GLN	0	-0.008	-0.013	55.384	0.000	0.000	0.000	0.000	0.000	0.000
187	A	186	LEU	0	-0.098	-0.046	57.769	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	187	LEU	0	0.032	0.020	51.531	0.000	0.000	0.000	0.000	0.000	0.000
189	A	188	ALA	0	0.013	0.013	53.691	0.000	0.000	0.000	0.000	0.000	0.000
190	A	189	ARG	1	0.870	0.938	54.776	-0.015	-0.015	0.000	0.000	0.000	0.000
191	A	190	GLU	-1	-0.914	-0.955	54.498	0.019	0.019	0.000	0.000	0.000	0.000
192	A	191	GLN	0	-0.092	-0.043	51.586	0.002	0.002	0.000	0.000	0.000	0.000
193	A	192	VAL	0	0.009	0.016	48.360	0.001	0.001	0.000	0.000	0.000	0.000
194	A	193	LEU	0	-0.059	-0.024	42.190	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	194	TYR	0	-0.014	-0.033	39.745	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	195	ILE	0	-0.002	-0.002	45.512	0.001	0.001	0.000	0.000	0.000	0.000
197	A	196	GLU	-1	-0.799	-0.906	40.536	0.048	0.048	0.000	0.000	0.000	0.000
198	A	197	GLU	-1	-0.759	-0.863	41.464	0.044	0.044	0.000	0.000	0.000	0.000
199	A	198	PRO	0	0.030	0.016	45.190	0.001	0.001	0.000	0.000	0.000	0.000
200	A	199	PHE	0	0.050	0.018	48.251	0.000	0.000	0.000	0.000	0.000	0.000
201	A	200	LYS	1	0.865	0.935	44.114	-0.047	-0.047	0.000	0.000	0.000	0.000
202	A	201	ASP	-1	-0.875	-0.915	47.175	0.030	0.030	0.000	0.000	0.000	0.000
203	A	202	ILE	0	0.014	-0.011	44.019	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	203	SER	0	-0.004	-0.018	47.939	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	204	MET	0	-0.024	-0.009	50.752	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	205	LEU	0	-0.060	-0.027	47.042	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	206	ASP	-1	-0.868	-0.937	51.346	0.018	0.018	0.000	0.000	0.000	0.000
208	A	207	GLU	-1	-0.869	-0.895	53.624	0.020	0.020	0.000	0.000	0.000	0.000
209	A	208	VAL	0	-0.070	-0.028	54.333	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	209	ALA	0	0.014	0.017	55.591	0.000	0.000	0.000	0.000	0.000	0.000
211	A	210	ASP	-1	-0.806	-0.891	51.342	0.014	0.014	0.000	0.000	0.000	0.000
212	A	211	GLY	0	-0.008	0.000	52.665	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	212	THR	0	-0.108	-0.064	53.701	0.000	0.000	0.000	0.000	0.000	0.000
214	A	213	ILE	0	0.035	0.017	51.523	0.001	0.001	0.000	0.000	0.000	0.000
215	A	214	PRO	0	-0.024	-0.011	49.368	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	215	PRO	0	-0.010	-0.001	45.557	0.000	0.000	0.000	0.000	0.000	0.000
217	A	216	ILE	0	0.066	0.038	44.957	0.002	0.002	0.000	0.000	0.000	0.000
218	A	217	ALA	0	-0.020	-0.021	40.658	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	218	LEU	0	-0.004	0.012	38.415	0.001	0.001	0.000	0.000	0.000	0.000
220	A	219	ASP	-1	-0.816	-0.914	37.563	0.065	0.065	0.000	0.000	0.000	0.000
221	A	220	GLU	-1	-0.797	-0.899	37.375	0.065	0.065	0.000	0.000	0.000	0.000
222	A	221	LYS	1	0.769	0.849	38.263	-0.037	-0.037	0.000	0.000	0.000	0.000
223	A	222	ALA	0	-0.042	-0.009	34.851	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	223	THR	0	-0.033	-0.027	33.922	0.005	0.005	0.000	0.000	0.000	0.000
225	A	224	SER	0	0.013	-0.017	31.111	0.006	0.006	0.000	0.000	0.000	0.000
226	A	225	LEU	0	0.016	0.004	28.472	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	226	LEU	0	0.020	0.001	31.242	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	227	ASP	-1	-0.823	-0.887	33.669	0.047	0.047	0.000	0.000	0.000	0.000
229	A	228	ILE	0	-0.043	-0.013	32.901	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	229	ILE	0	-0.015	-0.015	32.802	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	230	ASN	0	-0.002	-0.001	36.986	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	231	LEU	0	-0.013	-0.003	39.306	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	232	ILE	0	-0.042	-0.036	37.375	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	233	GLU	-1	-0.865	-0.911	40.142	0.006	0.006	0.000	0.000	0.000	0.000
235	A	234	LEU	0	-0.085	-0.023	42.802	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	235	TYR	0	0.021	0.014	44.868	0.000	0.000	0.000	0.000	0.000	0.000
237	A	236	ASN	0	-0.026	-0.022	45.217	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	237	VAL	0	-0.039	-0.012	41.725	0.001	0.001	0.000	0.000	0.000	0.000
239	A	238	LYS	1	0.940	0.959	42.240	-0.014	-0.014	0.000	0.000	0.000	0.000
240	A	239	VAL	0	-0.052	-0.013	38.808	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	240	VAL	0	0.044	0.023	34.832	0.001	0.001	0.000	0.000	0.000	0.000
242	A	241	VAL	0	-0.019	-0.007	34.723	0.001	0.001	0.000	0.000	0.000	0.000
243	A	242	LEU	0	-0.012	-0.004	29.760	0.002	0.002	0.000	0.000	0.000	0.000
244	A	243	LYS	1	0.834	0.908	30.108	-0.070	-0.070	0.000	0.000	0.000	0.000
245	A	244	PRO	0	0.038	0.004	24.581	0.001	0.001	0.000	0.000	0.000	0.000
246	A	245	PHE	0	0.025	-0.003	25.196	0.002	0.002	0.000	0.000	0.000	0.000
247	A	246	ARG	1	0.883	0.944	26.262	-0.071	-0.071	0.000	0.000	0.000	0.000
248	A	247	LEU	0	-0.030	-0.010	25.904	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	248	GLY	0	0.050	0.031	23.487	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	249	GLY	0	0.009	0.006	20.868	0.022	0.022	0.000	0.000	0.000	0.000
251	A	250	ILE	0	-0.007	-0.010	18.514	-0.021	-0.021	0.000	0.000	0.000	0.000
252	A	251	ASP	-1	-0.820	-0.896	17.301	0.132	0.132	0.000	0.000	0.000	0.000
253	A	252	LYS	1	0.863	0.950	19.326	-0.112	-0.112	0.000	0.000	0.000	0.000
254	A	253	VAL	0	-0.019	-0.002	22.605	-0.013	-0.013	0.000	0.000	0.000	0.000
255	A	254	GLN	0	-0.020	-0.016	23.186	0.001	0.001	0.000	0.000	0.000	0.000
256	A	255	THR	0	0.078	0.036	23.440	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	256	ALA	0	0.016	0.027	25.606	-0.006	-0.006	0.000	0.000	0.000	0.000
258	A	257	ILE	0	-0.001	-0.005	27.583	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	258	ASP	-1	-0.843	-0.914	26.729	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	259	THR	0	-0.022	-0.020	29.041	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	260	LEU	0	0.012	0.010	31.572	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	261	LYS	1	0.856	0.917	32.400	-0.012	-0.012	0.000	0.000	0.000	0.000
263	A	262	SER	0	-0.119	-0.066	34.035	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	263	HIS	1	0.813	0.891	35.449	-0.009	-0.009	0.000	0.000	0.000	0.000
265	A	264	GLY	0	0.009	0.016	38.272	0.001	0.001	0.000	0.000	0.000	0.000
266	A	265	ALA	0	-0.015	0.009	37.036	0.001	0.001	0.000	0.000	0.000	0.000
267	A	266	LYS	1	0.876	0.937	36.875	-0.018	-0.018	0.000	0.000	0.000	0.000
268	A	267	VAL	0	0.009	0.002	31.414	0.003	0.003	0.000	0.000	0.000	0.000
269	A	268	VAL	0	-0.025	-0.007	34.522	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	269	ILE	0	0.011	0.015	28.525	0.002	0.002	0.000	0.000	0.000	0.000
271	A	270	GLY	0	0.020	0.010	31.566	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	271	GLY	0	0.042	0.018	30.811	0.007	0.007	0.000	0.000	0.000	0.000
273	A	272	MET	0	-0.085	-0.042	31.795	-0.007	-0.007	0.000	0.000	0.000	0.000
274	A	273	TYR	0	0.047	0.030	32.664	0.006	0.006	0.000	0.000	0.000	0.000
275	A	274	GLU	-1	-0.804	-0.854	28.292	0.127	0.127	0.000	0.000	0.000	0.000
276	A	275	TYR	0	0.017	-0.009	28.919	-0.009	-0.009	0.000	0.000	0.000	0.000
277	A	276	GLY	0	0.004	-0.031	28.718	0.001	0.001	0.000	0.000	0.000	0.000
278	A	277	LEU	0	-0.020	0.007	21.033	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	278	SER	0	0.002	-0.041	24.350	0.007	0.007	0.000	0.000	0.000	0.000
280	A	279	ARG	1	0.746	0.888	25.443	-0.122	-0.122	0.000	0.000	0.000	0.000
281	A	280	TYR	0	-0.006	-0.026	21.287	-0.005	-0.005	0.000	0.000	0.000	0.000
282	A	281	PHE	0	0.028	-0.014	19.001	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	282	THR	0	-0.020	-0.026	23.740	-0.011	-0.011	0.000	0.000	0.000	0.000
284	A	283	ALA	0	0.004	-0.003	26.975	-0.012	-0.012	0.000	0.000	0.000	0.000
285	A	284	MET	0	-0.075	-0.023	20.030	-0.005	-0.005	0.000	0.000	0.000	0.000
286	A	285	LEU	0	-0.038	-0.031	22.384	-0.013	-0.013	0.000	0.000	0.000	0.000
287	A	286	ALA	0	0.023	0.021	25.877	-0.012	-0.012	0.000	0.000	0.000	0.000
288	A	287	ARG	1	0.918	0.951	24.163	-0.059	-0.059	0.000	0.000	0.000	0.000
289	A	288	LYS	1	0.837	0.914	22.901	-0.053	-0.053	0.000	0.000	0.000	0.000
290	A	289	GLY	0	0.017	0.025	28.898	-0.005	-0.005	0.000	0.000	0.000	0.000
291	A	290	ASP	-1	-0.830	-0.900	32.164	0.014	0.014	0.000	0.000	0.000	0.000
292	A	291	TYR	0	-0.026	-0.018	35.522	-0.005	-0.005	0.000	0.000	0.000	0.000
293	A	292	PRO	0	0.001	-0.001	35.126	0.003	0.003	0.000	0.000	0.000	0.000
294	A	293	GLY	0	0.070	0.037	32.953	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	294	ASP	-1	-0.859	-0.915	33.985	0.054	0.054	0.000	0.000	0.000	0.000
296	A	295	VAL	0	-0.027	-0.007	31.415	0.006	0.006	0.000	0.000	0.000	0.000
297	A	296	THR	0	-0.024	-0.015	33.816	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	297	PRO	0	0.010	0.000	34.238	0.005	0.005	0.000	0.000	0.000	0.000
299	A	298	ALA	0	0.012	-0.001	33.785	0.002	0.002	0.000	0.000	0.000	0.000
300	A	299	GLY	0	-0.004	0.003	35.159	-0.006	-0.006	0.000	0.000	0.000	0.000
301	A	300	TYR	0	-0.093	-0.049	37.649	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	301	TYR	0	0.023	0.001	35.858	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	302	PHE	0	0.025	0.015	33.974	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	303	GLU	-1	-0.871	-0.948	37.792	0.074	0.074	0.000	0.000	0.000	0.000
305	A	304	GLN	0	-0.020	0.008	34.721	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	305	ASP	-1	-0.769	-0.886	30.704	0.134	0.134	0.000	0.000	0.000	0.000
307	A	306	VAL	0	0.045	0.024	26.858	0.000	0.000	0.000	0.000	0.000	0.000
308	A	307	VAL	0	-0.026	0.008	25.294	0.010	0.010	0.000	0.000	0.000	0.000
309	A	308	ALA	0	0.030	0.019	28.415	-0.010	-0.010	0.000	0.000	0.000	0.000
310	A	309	HIS	0	-0.038	-0.046	29.991	0.003	0.003	0.000	0.000	0.000	0.000
311	A	310	SER	0	-0.021	-0.012	27.791	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	311	GLY	0	0.094	0.029	30.256	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	312	ILE	0	-0.039	-0.016	32.592	-0.005	-0.005	0.000	0.000	0.000	0.000
314	A	313	LEU	0	0.013	0.009	35.529	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	314	LYS	1	0.931	0.962	34.481	-0.071	-0.071	0.000	0.000	0.000	0.000
316	A	315	GLU	-1	-0.921	-0.961	39.350	0.039	0.039	0.000	0.000	0.000	0.000
317	A	316	GLY	0	0.047	0.036	41.449	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	317	ARG	1	0.841	0.909	33.682	-0.049	-0.049	0.000	0.000	0.000	0.000
319	A	318	LEU	0	0.003	0.013	33.955	0.001	0.001	0.000	0.000	0.000	0.000
320	A	319	GLU	-1	-0.929	-0.984	32.230	0.070	0.070	0.000	0.000	0.000	0.000
321	A	320	PHE	0	0.001	0.008	27.325	0.004	0.004	0.000	0.000	0.000	0.000
322	A	321	ARG	1	0.959	0.973	26.464	-0.131	-0.131	0.000	0.000	0.000	0.000
323	A	322	PRO	0	0.004	-0.002	20.886	0.003	0.003	0.000	0.000	0.000	0.000
324	A	323	PRO	0	-0.015	0.013	21.240	-0.006	-0.006	0.000	0.000	0.000	0.000
325	A	324	LEU	0	-0.018	-0.020	20.644	0.024	0.024	0.000	0.000	0.000	0.000
326	A	325	VAL	0	-0.002	-0.003	22.799	-0.020	-0.020	0.000	0.000	0.000	0.000
327	A	326	ASP	-1	-0.807	-0.864	24.615	0.160	0.160	0.000	0.000	0.000	0.000
328	A	327	ILE	0	0.011	-0.013	23.784	-0.005	-0.005	0.000	0.000	0.000	0.000
329	A	328	THR	0	-0.086	-0.061	26.421	-0.006	-0.006	0.000	0.000	0.000	0.000
330	A	329	GLN	0	-0.022	-0.009	29.681	-0.014	-0.014	0.000	0.000	0.000	0.000
331	A	330	LEU	0	-0.067	-0.019	25.007	-0.003	-0.003	0.000	0.000	0.000	0.000
332	A	331	GLN	0	0.005	0.004	29.121	-0.004	-0.004	0.000	0.000	0.000	0.000
333	A	332	PRO	0	0.002	-0.002	27.921	0.009	0.009	0.000	0.000	0.000	0.000
334	A	333	TYR	0	-0.013	-0.007	27.939	-0.013	-0.013	0.000	0.000	0.000	0.000
335	A	334	GLU	-1	-0.841	-0.918	28.842	0.176	0.176	0.000	0.000	0.000	0.000
336	A	335	GLY	0	0.010	0.005	30.222	0.009	0.009	0.000	0.000	0.000	0.000
337	A	336	HIS	0	-0.008	-0.021	31.934	0.000	0.000	0.000	0.000	0.000	0.000
338	A	337	HIS	0	-0.010	-0.012	28.787	-0.012	-0.012	0.000	0.000	0.000	0.000
339	A	338	HIS	0	0.003	0.038	32.244	0.003	0.003	0.000	0.000	0.000	0.000
340	A	339	HIS	0	-0.044	-0.024	33.494	-0.009	-0.009	0.000	0.000	0.000	0.000
341	A	340	HIS	0	0.009	0.005	36.779	0.004	0.004	0.000	0.000	0.000	0.000
342	A	341	HIS	0	0.008	0.008	37.590	-0.004	-0.004	0.000	0.000	0.000	0.000

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