FMO DATABASE

FMODB ID: 66KLZ

Calculation Name: 2IXO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2IXO

Chain ID: A

ChEMBL ID:

UniProt ID: P40454

Base Structure: X-ray

Registration Date: 2023-06-19

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	316
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5179606.934361
FMO2-HF: Nuclear repulsion	5051565.052853
FMO2-HF: Total energy	-128041.881508
FMO2-MP2: Total energy	-128415.674062

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.
-20.266	-14	9.113	-6.303	-9.075	-0.012

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 : 0.008 / q_NPA : 0.004

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	ASP	-1	-0.819	-0.902	2.535	-3.392	0.357	1.160	-2.179	-2.729	-0.017
4	A	5	ARG	1	0.856	0.912	2.021	-13.173	-12.975	6.876	-2.786	-4.287	0.018
5	A	6	VAL	0	-0.011	-0.006	2.591	-6.118	-4.765	1.066	-1.095	-1.325	-0.013
6	A	7	ASP	-1	-0.901	-0.935	4.092	-1.386	-1.126	-0.001	-0.030	-0.228	0.000
7	A	8	TRP	0	0.017	0.019	5.166	0.340	0.353	-0.001	-0.001	-0.011	0.000
8	A	9	PRO	0	-0.023	-0.021	8.618	0.220	0.220	0.000	0.000	0.000	0.000
9	A	10	HIS	0	-0.066	-0.051	7.720	0.318	0.318	0.000	0.000	0.000	0.000
10	A	11	ALA	0	-0.054	-0.014	7.721	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	12	THR	0	0.032	0.011	9.761	0.249	0.249	0.000	0.000	0.000	0.000
12	A	13	PHE	0	-0.025	0.014	9.541	-0.140	-0.140	0.000	0.000	0.000	0.000
13	A	14	SER	0	-0.039	-0.033	14.116	0.131	0.131	0.000	0.000	0.000	0.000
14	A	15	THR	0	0.017	-0.009	16.843	-0.042	-0.042	0.000	0.000	0.000	0.000
15	A	16	PRO	0	-0.008	0.010	16.626	0.015	0.015	0.000	0.000	0.000	0.000
16	A	17	VAL	0	0.010	0.009	18.202	0.059	0.059	0.000	0.000	0.000	0.000
17	A	18	LYS	1	0.860	0.933	19.044	0.178	0.178	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.917	0.969	16.583	0.398	0.398	0.000	0.000	0.000	0.000
19	A	20	ILE	0	0.048	0.029	17.997	0.031	0.031	0.000	0.000	0.000	0.000
20	A	21	PHE	0	-0.008	-0.022	21.484	0.000	0.000	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.750	-0.871	24.580	-0.075	-0.075	0.000	0.000	0.000	0.000
22	A	23	THR	0	0.007	0.021	24.587	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	24	GLN	0	-0.017	-0.015	21.332	0.013	0.013	0.000	0.000	0.000	0.000
24	A	25	THR	0	-0.030	-0.025	20.007	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.038	-0.046	19.681	-0.024	-0.024	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.044	-0.024	19.965	0.003	0.003	0.000	0.000	0.000	0.000
27	A	28	ASP	-1	-0.782	-0.876	17.099	-0.066	-0.066	0.000	0.000	0.000	0.000
28	A	29	PHE	0	0.024	0.016	14.095	0.030	0.030	0.000	0.000	0.000	0.000
29	A	30	GLN	0	-0.065	-0.036	14.377	0.005	0.005	0.000	0.000	0.000	0.000
30	A	31	SER	0	-0.075	-0.040	13.545	0.061	0.061	0.000	0.000	0.000	0.000
31	A	32	SER	0	-0.023	-0.020	11.337	0.042	0.042	0.000	0.000	0.000	0.000
32	A	33	LEU	0	0.028	0.003	3.831	0.001	0.208	0.002	-0.051	-0.159	0.000
33	A	34	ALA	0	0.010	0.007	7.791	-0.310	-0.310	0.000	0.000	0.000	0.000
34	A	35	ILE	0	0.009	0.016	10.068	-0.082	-0.082	0.000	0.000	0.000	0.000
35	A	36	HIS	0	0.007	0.006	8.239	-0.041	-0.041	0.000	0.000	0.000	0.000
36	A	37	ARG	1	0.827	0.912	3.095	5.941	6.427	0.011	-0.161	-0.336	0.000
37	A	38	ILE	0	-0.007	0.014	8.234	0.014	0.014	0.000	0.000	0.000	0.000
38	A	39	LYS	1	0.861	0.908	11.940	0.114	0.114	0.000	0.000	0.000	0.000
39	A	40	TYR	0	-0.023	-0.001	7.339	0.202	0.202	0.000	0.000	0.000	0.000
40	A	41	HIS	0	0.005	-0.013	7.302	0.186	0.186	0.000	0.000	0.000	0.000
41	A	42	LEU	0	0.019	0.021	11.893	0.088	0.088	0.000	0.000	0.000	0.000
42	A	43	HIS	0	0.002	0.006	13.401	0.035	0.035	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.848	0.945	9.134	0.616	0.616	0.000	0.000	0.000	0.000
44	A	45	TYR	0	0.012	-0.040	12.475	0.040	0.040	0.000	0.000	0.000	0.000
45	A	46	THR	0	0.006	-0.011	16.547	0.034	0.034	0.000	0.000	0.000	0.000
46	A	47	THR	0	-0.032	-0.015	16.685	0.038	0.038	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.010	0.012	14.827	0.016	0.016	0.000	0.000	0.000	0.000
48	A	49	ILE	0	-0.034	-0.012	18.823	0.012	0.012	0.000	0.000	0.000	0.000
49	A	50	SER	0	-0.054	-0.035	21.637	0.014	0.014	0.000	0.000	0.000	0.000
50	A	51	HIS	0	-0.043	-0.026	18.981	0.000	0.000	0.000	0.000	0.000	0.000
51	A	52	CYS	0	-0.059	-0.020	24.060	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	53	SER	0	0.050	0.021	25.951	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	54	ASP	-1	-0.924	-0.947	29.076	-0.026	-0.026	0.000	0.000	0.000	0.000
54	A	55	PRO	0	-0.050	-0.013	27.759	0.002	0.002	0.000	0.000	0.000	0.000
55	A	56	ASP	-1	-0.829	-0.922	29.740	-0.051	-0.051	0.000	0.000	0.000	0.000
56	A	57	PRO	0	-0.036	-0.015	31.292	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	58	HIS	0	-0.025	-0.016	33.413	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	59	ALA	0	-0.014	0.003	29.041	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	60	THR	0	-0.028	-0.016	30.100	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	61	ALA	0	-0.056	-0.026	27.270	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	62	SER	0	-0.014	-0.038	22.444	0.013	0.013	0.000	0.000	0.000	0.000
62	A	63	SER	0	-0.003	0.004	23.500	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	64	ILE	0	-0.014	0.006	17.745	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.027	0.003	20.802	-0.020	-0.020	0.000	0.000	0.000	0.000
65	A	66	MET	0	0.041	0.031	16.890	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	67	VAL	0	0.007	0.011	19.726	-0.018	-0.018	0.000	0.000	0.000	0.000
67	A	68	ASN	0	0.011	-0.006	21.041	0.006	0.006	0.000	0.000	0.000	0.000
68	A	69	GLY	0	0.028	0.020	22.791	0.006	0.006	0.000	0.000	0.000	0.000
69	A	70	LEU	0	0.031	0.000	19.133	0.002	0.002	0.000	0.000	0.000	0.000
70	A	71	MET	0	-0.019	-0.006	22.575	0.005	0.005	0.000	0.000	0.000	0.000
71	A	72	GLY	0	0.044	0.032	25.656	0.011	0.011	0.000	0.000	0.000	0.000
72	A	73	VAL	0	-0.029	-0.021	23.812	0.008	0.008	0.000	0.000	0.000	0.000
73	A	74	LEU	0	-0.014	-0.010	23.750	0.007	0.007	0.000	0.000	0.000	0.000
74	A	75	ASP	-1	-0.786	-0.888	27.343	-0.123	-0.123	0.000	0.000	0.000	0.000
75	A	76	LYS	1	0.830	0.931	28.087	0.194	0.194	0.000	0.000	0.000	0.000
76	A	77	LEU	0	0.014	0.005	26.141	0.005	0.005	0.000	0.000	0.000	0.000
77	A	78	ALA	0	-0.005	-0.004	30.679	0.007	0.007	0.000	0.000	0.000	0.000
78	A	79	HIS	0	-0.016	-0.031	33.008	0.013	0.013	0.000	0.000	0.000	0.000
79	A	80	LEU	0	0.018	0.027	32.072	0.006	0.006	0.000	0.000	0.000	0.000
80	A	81	ILE	0	-0.055	-0.018	33.633	0.004	0.004	0.000	0.000	0.000	0.000
81	A	82	ASP	-1	-0.825	-0.900	37.072	-0.098	-0.098	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.859	-0.880	36.816	-0.120	-0.120	0.000	0.000	0.000	0.000
83	A	84	THR	0	-0.079	-0.041	37.765	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	85	PRO	0	0.053	0.046	40.264	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	86	PRO	0	-0.015	-0.014	42.430	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.011	-0.037	43.163	0.006	0.006	0.000	0.000	0.000	0.000
87	A	88	PRO	0	0.003	0.027	48.269	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	89	GLY	0	0.052	0.021	46.273	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	90	PRO	0	0.039	0.045	45.141	0.000	0.000	0.000	0.000	0.000	0.000
90	A	91	ARG	1	0.877	0.918	45.840	0.066	0.066	0.000	0.000	0.000	0.000
91	A	92	ARG	1	0.909	0.964	43.655	0.055	0.055	0.000	0.000	0.000	0.000
92	A	93	TYR	0	0.001	-0.007	41.955	0.003	0.003	0.000	0.000	0.000	0.000
93	A	94	GLY	0	0.057	0.046	39.190	0.002	0.002	0.000	0.000	0.000	0.000
94	A	95	ASN	0	-0.070	-0.048	40.080	0.001	0.001	0.000	0.000	0.000	0.000
95	A	96	LEU	0	0.041	0.000	39.624	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	97	ALA	0	0.028	0.030	39.952	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	98	CYS	0	-0.011	0.010	34.819	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	99	ARG	1	0.863	0.916	35.167	0.105	0.105	0.000	0.000	0.000	0.000
99	A	100	GLU	-1	-0.856	-0.923	35.855	-0.110	-0.110	0.000	0.000	0.000	0.000
100	A	101	TRP	0	-0.038	-0.004	29.630	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	102	HIS	0	0.021	-0.019	29.085	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	103	HIS	0	-0.099	-0.052	31.413	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	104	LYS	1	0.875	0.916	32.850	0.109	0.109	0.000	0.000	0.000	0.000
104	A	105	LEU	0	-0.028	-0.005	26.962	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.874	-0.944	26.968	-0.257	-0.257	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.945	-0.953	28.932	-0.155	-0.155	0.000	0.000	0.000	0.000
107	A	108	ARG	1	0.789	0.867	30.225	0.142	0.142	0.000	0.000	0.000	0.000
108	A	109	LEU	0	-0.008	0.005	23.311	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	110	PRO	0	0.015	-0.005	24.131	-0.021	-0.021	0.000	0.000	0.000	0.000
110	A	111	GLN	0	-0.014	-0.011	24.645	-0.017	-0.017	0.000	0.000	0.000	0.000
111	A	112	TRP	0	-0.011	-0.025	26.469	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	113	LEU	0	-0.005	-0.007	19.913	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	114	GLN	0	-0.010	-0.006	21.819	0.001	0.001	0.000	0.000	0.000	0.000
114	A	115	GLU	-1	-0.863	-0.917	23.601	-0.178	-0.178	0.000	0.000	0.000	0.000
115	A	116	MET	0	-0.088	-0.016	19.081	0.017	0.017	0.000	0.000	0.000	0.000
116	A	117	LEU	0	-0.004	-0.007	17.086	-0.016	-0.016	0.000	0.000	0.000	0.000
117	A	118	PRO	0	0.034	0.024	18.321	0.021	0.021	0.000	0.000	0.000	0.000
118	A	119	SER	0	0.037	0.013	19.542	-0.030	-0.030	0.000	0.000	0.000	0.000
119	A	120	GLU	-1	-0.921	-0.967	17.314	-0.284	-0.284	0.000	0.000	0.000	0.000
120	A	121	TYR	0	0.003	-0.009	12.131	-0.023	-0.023	0.000	0.000	0.000	0.000
121	A	122	HIS	0	-0.032	-0.026	16.561	-0.035	-0.035	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.878	-0.940	14.857	-0.685	-0.685	0.000	0.000	0.000	0.000
123	A	124	VAL	0	-0.014	-0.011	12.958	-0.023	-0.023	0.000	0.000	0.000	0.000
124	A	125	VAL	0	-0.009	-0.004	15.783	-0.024	-0.024	0.000	0.000	0.000	0.000
125	A	126	PRO	0	0.022	0.011	18.139	0.013	0.013	0.000	0.000	0.000	0.000
126	A	127	GLU	-1	-0.744	-0.867	12.767	-1.059	-1.059	0.000	0.000	0.000	0.000
127	A	128	LEU	0	-0.010	-0.003	14.990	0.022	0.022	0.000	0.000	0.000	0.000
128	A	129	GLN	0	-0.026	-0.020	17.628	0.018	0.018	0.000	0.000	0.000	0.000
129	A	130	TYR	0	0.033	0.030	18.436	0.023	0.023	0.000	0.000	0.000	0.000
130	A	131	TYR	0	-0.055	-0.052	14.647	-0.013	-0.013	0.000	0.000	0.000	0.000
131	A	132	LEU	0	0.027	0.030	19.222	0.036	0.036	0.000	0.000	0.000	0.000
132	A	133	GLY	0	0.068	0.030	21.535	0.034	0.034	0.000	0.000	0.000	0.000
133	A	134	ASN	0	-0.051	-0.041	22.257	0.044	0.044	0.000	0.000	0.000	0.000
134	A	135	SER	0	-0.048	-0.030	21.696	0.008	0.008	0.000	0.000	0.000	0.000
135	A	136	PHE	0	0.029	0.000	23.941	0.020	0.020	0.000	0.000	0.000	0.000
136	A	137	GLY	0	0.020	0.016	27.443	0.017	0.017	0.000	0.000	0.000	0.000
137	A	138	SER	0	-0.080	-0.070	28.397	-0.013	-0.013	0.000	0.000	0.000	0.000
138	A	139	SER	0	0.088	0.047	30.600	0.016	0.016	0.000	0.000	0.000	0.000
139	A	140	THR	0	-0.004	-0.012	32.371	0.010	0.010	0.000	0.000	0.000	0.000
140	A	141	ARG	1	0.858	0.932	28.670	0.165	0.165	0.000	0.000	0.000	0.000
141	A	142	LEU	0	-0.022	0.015	34.720	0.007	0.007	0.000	0.000	0.000	0.000
142	A	143	ASP	-1	-0.790	-0.868	31.631	-0.140	-0.140	0.000	0.000	0.000	0.000
143	A	144	TYR	0	0.052	-0.015	26.221	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	145	GLY	0	-0.006	0.005	28.560	0.017	0.017	0.000	0.000	0.000	0.000
145	A	146	THR	0	0.036	0.004	24.431	-0.021	-0.021	0.000	0.000	0.000	0.000
146	A	147	GLY	0	0.006	0.000	22.851	-0.019	-0.019	0.000	0.000	0.000	0.000
147	A	148	HIS	0	0.007	0.025	22.441	-0.021	-0.021	0.000	0.000	0.000	0.000
148	A	149	GLU	-1	-0.669	-0.809	22.928	-0.180	-0.180	0.000	0.000	0.000	0.000
149	A	150	LEU	0	-0.024	-0.013	16.920	-0.024	-0.024	0.000	0.000	0.000	0.000
150	A	151	SER	0	0.015	0.005	18.281	-0.046	-0.046	0.000	0.000	0.000	0.000
151	A	152	PHE	0	0.055	0.052	18.637	-0.053	-0.053	0.000	0.000	0.000	0.000
152	A	153	MET	0	-0.027	-0.012	14.864	-0.011	-0.011	0.000	0.000	0.000	0.000
153	A	154	ALA	0	-0.019	-0.015	14.261	-0.074	-0.074	0.000	0.000	0.000	0.000
154	A	155	THR	0	0.006	-0.008	13.999	-0.122	-0.122	0.000	0.000	0.000	0.000
155	A	156	VAL	0	-0.015	-0.007	15.300	-0.042	-0.042	0.000	0.000	0.000	0.000
156	A	157	ALA	0	0.041	0.012	10.953	-0.028	-0.028	0.000	0.000	0.000	0.000
157	A	158	ALA	0	-0.024	-0.005	10.235	-0.247	-0.247	0.000	0.000	0.000	0.000
158	A	159	LEU	0	0.020	0.001	10.946	-0.099	-0.099	0.000	0.000	0.000	0.000
159	A	160	ASP	-1	-0.792	-0.872	10.373	-0.555	-0.555	0.000	0.000	0.000	0.000
160	A	161	MET	0	-0.066	-0.013	6.116	-0.301	-0.301	0.000	0.000	0.000	0.000
161	A	162	LEU	0	-0.014	0.006	7.166	-0.292	-0.292	0.000	0.000	0.000	0.000
162	A	163	GLY	0	-0.021	-0.006	9.527	0.183	0.183	0.000	0.000	0.000	0.000
163	A	164	MET	0	-0.040	-0.019	10.526	0.148	0.148	0.000	0.000	0.000	0.000
164	A	165	PHE	0	-0.041	-0.022	12.873	0.059	0.059	0.000	0.000	0.000	0.000
165	A	166	PRO	0	0.018	0.015	13.549	0.023	0.023	0.000	0.000	0.000	0.000
166	A	167	HIS	0	-0.019	-0.031	14.454	0.005	0.005	0.000	0.000	0.000	0.000
167	A	168	HIS	0	0.009	0.012	13.822	0.049	0.049	0.000	0.000	0.000	0.000
168	A	169	ARG	1	0.882	0.908	16.441	0.101	0.101	0.000	0.000	0.000	0.000
169	A	170	GLY	0	0.039	0.013	19.452	-0.025	-0.025	0.000	0.000	0.000	0.000
170	A	171	ALA	0	0.047	0.003	21.419	-0.012	-0.012	0.000	0.000	0.000	0.000
171	A	172	ASP	-1	-0.765	-0.816	19.585	-0.116	-0.116	0.000	0.000	0.000	0.000
172	A	173	VAL	0	-0.003	-0.006	17.527	-0.022	-0.022	0.000	0.000	0.000	0.000
173	A	174	PHE	0	0.025	0.013	20.319	-0.010	-0.010	0.000	0.000	0.000	0.000
174	A	175	LEU	0	0.007	0.008	23.874	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	176	LEU	0	0.001	-0.003	19.018	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	177	PHE	0	0.004	-0.012	18.625	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	178	ASN	0	0.038	0.027	23.831	0.007	0.007	0.000	0.000	0.000	0.000
178	A	179	LYS	1	0.835	0.928	26.085	0.144	0.144	0.000	0.000	0.000	0.000
179	A	180	TYR	0	0.008	0.003	24.420	0.007	0.007	0.000	0.000	0.000	0.000
180	A	181	TYR	0	-0.057	-0.067	24.699	0.003	0.003	0.000	0.000	0.000	0.000
181	A	182	THR	0	-0.034	-0.015	28.832	0.012	0.012	0.000	0.000	0.000	0.000
182	A	183	ILE	0	-0.005	0.000	28.346	0.007	0.007	0.000	0.000	0.000	0.000
183	A	184	MET	0	-0.013	0.013	27.917	0.002	0.002	0.000	0.000	0.000	0.000
184	A	185	ARG	1	0.861	0.934	30.472	0.108	0.108	0.000	0.000	0.000	0.000
185	A	186	ARG	1	0.862	0.923	34.057	0.111	0.111	0.000	0.000	0.000	0.000
186	A	187	LEU	0	0.012	0.019	30.982	0.006	0.006	0.000	0.000	0.000	0.000
187	A	188	ILE	0	-0.038	-0.024	31.860	0.005	0.005	0.000	0.000	0.000	0.000
188	A	189	LEU	0	-0.008	0.007	35.807	0.006	0.006	0.000	0.000	0.000	0.000
189	A	190	THR	0	-0.060	-0.044	38.428	0.005	0.005	0.000	0.000	0.000	0.000
190	A	191	TYR	0	-0.044	-0.059	35.698	0.001	0.001	0.000	0.000	0.000	0.000
191	A	192	THR	0	-0.040	-0.019	39.295	0.001	0.001	0.000	0.000	0.000	0.000
192	A	193	LEU	0	-0.003	0.016	33.178	0.001	0.001	0.000	0.000	0.000	0.000
193	A	194	GLU	-1	-0.819	-0.910	36.823	-0.088	-0.088	0.000	0.000	0.000	0.000
194	A	195	PRO	0	-0.020	-0.023	34.260	-0.009	-0.009	0.000	0.000	0.000	0.000
195	A	196	ALA	0	0.029	0.027	30.370	0.002	0.002	0.000	0.000	0.000	0.000
196	A	197	GLY	0	0.039	0.019	32.175	0.003	0.003	0.000	0.000	0.000	0.000
197	A	198	SER	0	-0.075	-0.066	28.684	0.009	0.009	0.000	0.000	0.000	0.000
198	A	199	HIS	0	-0.049	-0.033	27.120	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	200	GLY	0	0.039	0.031	30.635	0.006	0.006	0.000	0.000	0.000	0.000
200	A	201	VAL	0	-0.043	-0.011	31.894	0.008	0.008	0.000	0.000	0.000	0.000
201	A	202	TRP	0	-0.018	-0.021	29.959	0.003	0.003	0.000	0.000	0.000	0.000
202	A	203	GLY	0	0.038	0.017	32.562	0.005	0.005	0.000	0.000	0.000	0.000
203	A	204	LEU	0	-0.059	-0.017	28.673	0.005	0.005	0.000	0.000	0.000	0.000
204	A	205	ASP	-1	-0.699	-0.849	31.224	-0.085	-0.085	0.000	0.000	0.000	0.000
205	A	206	ASP	-1	-0.872	-0.921	32.236	-0.074	-0.074	0.000	0.000	0.000	0.000
206	A	207	HIS	1	0.766	0.861	31.098	0.102	0.102	0.000	0.000	0.000	0.000
207	A	208	PHE	0	-0.036	-0.003	27.630	-0.013	-0.013	0.000	0.000	0.000	0.000
208	A	209	HIS	0	-0.039	-0.050	24.764	0.017	0.017	0.000	0.000	0.000	0.000
209	A	210	LEU	0	0.010	-0.005	19.828	0.015	0.015	0.000	0.000	0.000	0.000
210	A	211	VAL	0	0.016	0.027	23.796	0.009	0.009	0.000	0.000	0.000	0.000
211	A	212	TYR	0	-0.002	-0.025	26.751	0.011	0.011	0.000	0.000	0.000	0.000
212	A	213	ILE	0	-0.020	0.010	21.106	0.016	0.016	0.000	0.000	0.000	0.000
213	A	214	LEU	0	0.046	0.013	20.182	0.016	0.016	0.000	0.000	0.000	0.000
214	A	215	GLY	0	0.038	0.023	23.770	0.012	0.012	0.000	0.000	0.000	0.000
215	A	216	SER	0	-0.019	-0.033	26.991	0.012	0.012	0.000	0.000	0.000	0.000
216	A	217	SER	0	-0.031	-0.050	22.076	0.020	0.020	0.000	0.000	0.000	0.000
217	A	218	GLN	0	-0.061	-0.030	25.171	0.006	0.006	0.000	0.000	0.000	0.000
218	A	219	TRP	0	0.056	0.002	26.811	0.007	0.007	0.000	0.000	0.000	0.000
219	A	220	GLN	0	-0.065	-0.044	22.868	0.019	0.019	0.000	0.000	0.000	0.000
220	A	221	LEU	0	-0.040	-0.020	23.935	0.010	0.010	0.000	0.000	0.000	0.000
221	A	222	LEU	0	0.006	0.017	28.073	0.006	0.006	0.000	0.000	0.000	0.000
222	A	223	ASP	-1	-0.731	-0.841	31.172	0.031	0.031	0.000	0.000	0.000	0.000
223	A	224	ALA	0	-0.028	-0.019	32.918	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	225	GLN	0	-0.057	-0.032	35.505	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	226	ALA	0	-0.025	0.005	33.716	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	227	PRO	0	0.005	0.004	34.595	0.001	0.001	0.000	0.000	0.000	0.000
227	A	228	LEU	0	0.033	0.034	36.559	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	229	GLN	0	-0.047	-0.035	36.165	0.003	0.003	0.000	0.000	0.000	0.000
229	A	230	PRO	0	-0.027	-0.016	33.714	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	231	ARG	1	0.996	0.990	36.090	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	232	GLU	-1	-0.899	-0.945	39.356	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	233	ILE	0	-0.030	-0.013	35.565	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	234	LEU	0	0.005	-0.001	38.996	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	235	ASP	-1	-0.812	-0.859	42.173	-0.022	-0.022	0.000	0.000	0.000	0.000
235	A	236	LYS	1	0.910	0.927	42.540	0.031	0.031	0.000	0.000	0.000	0.000
236	A	237	SER	0	-0.118	-0.072	44.253	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	238	LEU	0	0.092	0.028	41.613	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	239	VAL	0	-0.004	0.003	37.445	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	240	ARG	1	0.755	0.855	38.245	0.035	0.035	0.000	0.000	0.000	0.000
240	A	241	GLU	-1	-0.893	-0.917	39.678	-0.023	-0.023	0.000	0.000	0.000	0.000
241	A	242	TYR	0	0.015	-0.025	35.443	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	243	LYS	1	0.782	0.882	34.638	0.052	0.052	0.000	0.000	0.000	0.000
243	A	244	ASP	-1	-0.824	-0.904	33.755	-0.065	-0.065	0.000	0.000	0.000	0.000
244	A	245	THR	0	-0.008	0.005	31.816	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	246	ASN	0	0.057	0.024	30.170	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	247	PHE	0	0.016	-0.003	24.297	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	248	TYR	0	-0.010	0.001	29.478	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	249	CYS	0	-0.038	-0.006	31.210	0.002	0.002	0.000	0.000	0.000	0.000
249	A	250	GLN	0	0.056	0.029	30.944	-0.008	-0.008	0.000	0.000	0.000	0.000
250	A	251	GLY	0	-0.023	0.000	32.222	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	252	ILE	0	0.016	0.005	32.998	0.001	0.001	0.000	0.000	0.000	0.000
252	A	253	ASN	0	-0.035	-0.018	36.174	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	254	PHE	0	0.030	0.003	34.856	0.000	0.000	0.000	0.000	0.000	0.000
254	A	255	ILE	0	0.008	0.000	34.681	0.001	0.001	0.000	0.000	0.000	0.000
255	A	256	ASN	0	-0.063	-0.051	38.266	0.006	0.006	0.000	0.000	0.000	0.000
256	A	257	GLU	-1	-0.837	-0.889	40.625	-0.048	-0.048	0.000	0.000	0.000	0.000
257	A	258	VAL	0	-0.035	0.000	38.115	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	259	LYS	1	0.782	0.895	37.615	0.059	0.059	0.000	0.000	0.000	0.000
259	A	260	MET	0	-0.019	-0.012	43.090	0.002	0.002	0.000	0.000	0.000	0.000
260	A	261	GLY	0	0.022	0.022	45.829	0.002	0.002	0.000	0.000	0.000	0.000
261	A	262	PRO	0	0.000	-0.007	46.105	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	263	PHE	0	0.006	-0.022	37.244	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	264	GLU	-1	-0.875	-0.917	41.782	-0.017	-0.017	0.000	0.000	0.000	0.000
264	A	265	GLU	-1	-0.926	-0.967	42.714	-0.027	-0.027	0.000	0.000	0.000	0.000
265	A	266	HIS	0	-0.037	0.005	41.410	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	267	SER	0	-0.002	-0.014	37.414	-0.008	-0.008	0.000	0.000	0.000	0.000
267	A	268	PRO	0	0.061	0.040	38.175	0.001	0.001	0.000	0.000	0.000	0.000
268	A	269	ILE	0	0.040	0.020	32.600	0.003	0.003	0.000	0.000	0.000	0.000
269	A	270	LEU	0	-0.010	-0.013	31.757	0.004	0.004	0.000	0.000	0.000	0.000
270	A	271	TYR	0	-0.069	-0.047	35.147	0.003	0.003	0.000	0.000	0.000	0.000
271	A	272	ASP	-1	-0.871	-0.941	36.749	-0.011	-0.011	0.000	0.000	0.000	0.000
272	A	273	ILE	0	-0.068	-0.047	30.887	0.006	0.006	0.000	0.000	0.000	0.000
273	A	274	ALA	0	-0.019	-0.008	34.835	0.005	0.005	0.000	0.000	0.000	0.000
274	A	275	VAL	0	-0.025	-0.010	37.004	0.004	0.004	0.000	0.000	0.000	0.000
275	A	276	THR	0	-0.022	-0.004	36.071	0.005	0.005	0.000	0.000	0.000	0.000
276	A	277	VAL	0	-0.063	-0.022	31.540	0.007	0.007	0.000	0.000	0.000	0.000
277	A	278	PRO	0	-0.009	-0.003	34.894	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	279	ARG	1	0.844	0.912	30.680	-0.037	-0.037	0.000	0.000	0.000	0.000
279	A	280	TRP	0	0.089	0.043	29.691	0.000	0.000	0.000	0.000	0.000	0.000
280	A	281	SER	0	-0.053	-0.033	27.109	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	282	LYS	1	0.837	0.908	27.015	-0.036	-0.036	0.000	0.000	0.000	0.000
282	A	283	VAL	0	0.047	0.030	27.945	0.000	0.000	0.000	0.000	0.000	0.000
283	A	284	CYS	0	-0.010	0.029	23.474	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	285	LYS	1	0.983	0.970	22.840	-0.081	-0.081	0.000	0.000	0.000	0.000
285	A	286	GLY	0	-0.017	-0.004	23.789	0.006	0.006	0.000	0.000	0.000	0.000
286	A	287	LEU	0	0.034	0.011	25.459	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	288	LEU	0	0.011	0.008	18.627	-0.010	-0.010	0.000	0.000	0.000	0.000
288	A	289	LYS	1	0.894	0.941	20.897	-0.076	-0.076	0.000	0.000	0.000	0.000
289	A	290	MET	0	-0.002	0.017	22.747	0.000	0.000	0.000	0.000	0.000	0.000
290	A	291	TYR	0	0.087	0.055	18.271	0.006	0.006	0.000	0.000	0.000	0.000
291	A	292	SER	0	-0.001	-0.010	18.457	-0.011	-0.011	0.000	0.000	0.000	0.000
292	A	293	VAL	0	-0.083	-0.050	20.331	0.013	0.013	0.000	0.000	0.000	0.000
293	A	294	GLU	-1	-0.741	-0.879	23.729	-0.071	-0.071	0.000	0.000	0.000	0.000
294	A	295	VAL	0	-0.007	0.007	20.788	-0.008	-0.008	0.000	0.000	0.000	0.000
295	A	296	GLU	-1	-0.836	-0.916	16.779	-0.198	-0.198	0.000	0.000	0.000	0.000
296	A	297	LYS	1	0.920	0.977	19.890	0.006	0.006	0.000	0.000	0.000	0.000
297	A	298	LYS	1	0.821	0.916	22.538	0.075	0.075	0.000	0.000	0.000	0.000
298	A	299	PHE	0	0.048	0.028	24.324	-0.015	-0.015	0.000	0.000	0.000	0.000
299	A	300	PRO	0	-0.019	-0.009	25.190	-0.016	-0.016	0.000	0.000	0.000	0.000
300	A	301	VAL	0	0.013	0.028	23.476	-0.008	-0.008	0.000	0.000	0.000	0.000
301	A	302	VAL	0	0.032	0.007	19.706	-0.020	-0.020	0.000	0.000	0.000	0.000
302	A	303	GLN	0	-0.068	-0.020	21.264	-0.024	-0.024	0.000	0.000	0.000	0.000
303	A	304	HIS	0	-0.038	-0.022	23.784	-0.014	-0.014	0.000	0.000	0.000	0.000
304	A	305	PHE	0	0.012	0.026	14.849	-0.009	-0.009	0.000	0.000	0.000	0.000
305	A	306	TRP	0	-0.055	-0.026	18.968	0.023	0.023	0.000	0.000	0.000	0.000
306	A	307	PHE	0	0.011	0.000	13.387	-0.037	-0.037	0.000	0.000	0.000	0.000
307	A	308	GLY	0	0.046	0.046	14.299	0.072	0.072	0.000	0.000	0.000	0.000
308	A	309	THR	0	-0.081	-0.073	11.677	0.081	0.081	0.000	0.000	0.000	0.000
309	A	310	GLY	0	0.015	0.020	9.369	-0.188	-0.188	0.000	0.000	0.000	0.000
310	A	311	PHE	0	0.003	-0.006	7.899	-0.620	-0.620	0.000	0.000	0.000	0.000
311	A	312	PHE	0	-0.030	-0.017	8.680	-0.353	-0.353	0.000	0.000	0.000	0.000
312	A	313	PRO	0	0.021	0.028	7.340	0.267	0.267	0.000	0.000	0.000	0.000
313	A	314	TRP	0	-0.039	-0.022	10.446	0.093	0.093	0.000	0.000	0.000	0.000
314	A	315	VAL	0	-0.006	-0.004	7.911	0.044	0.044	0.000	0.000	0.000	0.000
315	A	316	ASN	0	-0.005	-0.008	10.342	0.102	0.102	0.000	0.000	0.000	0.000
316	A	317	ILE	0	0.026	0.019	6.267	-0.045	-0.045	0.000	0.000	0.000	0.000

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