FMO DATABASE

FMODB ID: JL3M9

Calculation Name: 2OTN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OTN

Chain ID: A

ChEMBL ID:

UniProt ID: Q81XR2

Base Structure: X-ray

Registration Date: 2023-06-21

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	293
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3996108.626936
FMO2-HF: Nuclear repulsion	3880034.963304
FMO2-HF: Total energy	-116073.663632
FMO2-MP2: Total energy	-116401.018829

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:-5:VAL)

Summations of interaction energy for fragment #1(A:-5:VAL)

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.
-0.912	1.567	0.398	-1.278	-1.599	-0.008

Interaction energy analysis for fragmet #1(A:-5:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.039 / q_NPA : -0.034

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	-3	ARG	1	0.947	0.962	2.779	-2.222	0.222	0.399	-1.275	-1.568	-0.008
4	A	-2	GLY	0	-0.011	0.005	5.255	0.388	0.423	-0.001	-0.003	-0.031	0.000
5	A	-1	SER	0	-0.027	-0.018	8.964	0.001	0.001	0.000	0.000	0.000	0.000
6	A	0	HIS	0	-0.028	-0.013	11.455	-0.050	-0.050	0.000	0.000	0.000	0.000
7	A	1	MET	0	-0.026	-0.015	14.500	0.004	0.004	0.000	0.000	0.000	0.000
8	A	2	SER	0	-0.001	-0.003	17.954	0.006	0.006	0.000	0.000	0.000	0.000
9	A	3	GLN	0	-0.029	-0.030	20.127	-0.004	-0.004	0.000	0.000	0.000	0.000
10	A	4	PHE	0	0.035	0.034	21.246	0.008	0.008	0.000	0.000	0.000	0.000
11	A	5	SER	0	-0.022	-0.019	25.409	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	6	PHE	0	-0.030	-0.006	27.977	0.008	0.008	0.000	0.000	0.000	0.000
13	A	7	THR	0	-0.051	-0.045	29.887	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	8	LYS	1	0.875	0.962	32.194	-0.015	-0.015	0.000	0.000	0.000	0.000
15	A	9	MET	0	-0.031	-0.023	33.465	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	10	HIS	0	0.001	-0.002	35.119	0.004	0.004	0.000	0.000	0.000	0.000
17	A	11	GLY	0	0.057	0.025	37.580	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	12	LEU	0	-0.081	-0.040	39.609	0.002	0.002	0.000	0.000	0.000	0.000
19	A	13	GLY	0	0.047	0.014	39.394	0.000	0.000	0.000	0.000	0.000	0.000
20	A	14	ASN	0	-0.042	0.004	33.410	0.001	0.001	0.000	0.000	0.000	0.000
21	A	15	SER	0	-0.055	-0.055	34.008	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	16	TYR	0	0.010	-0.009	28.823	0.002	0.002	0.000	0.000	0.000	0.000
23	A	17	ILE	0	-0.012	-0.015	26.935	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	18	TYR	0	-0.020	-0.009	28.100	0.009	0.009	0.000	0.000	0.000	0.000
25	A	19	VAL	0	0.049	0.008	24.719	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	20	ASN	0	-0.006	-0.022	27.833	0.014	0.014	0.000	0.000	0.000	0.000
27	A	21	MET	0	0.001	-0.011	22.334	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	22	PHE	0	-0.033	-0.018	26.645	0.008	0.008	0.000	0.000	0.000	0.000
29	A	23	GLU	-1	-0.964	-0.965	28.910	0.041	0.041	0.000	0.000	0.000	0.000
30	A	24	GLU	-1	-0.811	-0.893	24.806	0.031	0.031	0.000	0.000	0.000	0.000
31	A	25	GLN	0	-0.065	-0.039	20.920	0.018	0.018	0.000	0.000	0.000	0.000
32	A	26	ILE	0	0.011	-0.005	17.517	-0.019	-0.019	0.000	0.000	0.000	0.000
33	A	27	PRO	0	-0.010	0.010	13.911	0.013	0.013	0.000	0.000	0.000	0.000
34	A	28	GLU	-1	-0.737	-0.843	15.009	0.268	0.268	0.000	0.000	0.000	0.000
35	A	29	GLU	-1	-0.952	-0.984	9.869	0.581	0.581	0.000	0.000	0.000	0.000
36	A	30	ASP	-1	-0.784	-0.899	11.947	0.059	0.059	0.000	0.000	0.000	0.000
37	A	31	LEU	0	-0.037	-0.002	14.131	-0.055	-0.055	0.000	0.000	0.000	0.000
38	A	32	ALA	0	0.030	0.019	15.516	-0.030	-0.030	0.000	0.000	0.000	0.000
39	A	33	LEU	0	0.015	0.011	12.597	-0.033	-0.033	0.000	0.000	0.000	0.000
40	A	34	VAL	0	0.005	-0.016	16.155	-0.036	-0.036	0.000	0.000	0.000	0.000
41	A	35	ALA	0	0.000	0.009	18.759	-0.018	-0.018	0.000	0.000	0.000	0.000
42	A	36	GLU	-1	-0.895	-0.924	17.450	0.030	0.030	0.000	0.000	0.000	0.000
43	A	37	LYS	1	0.854	0.925	16.637	0.026	0.026	0.000	0.000	0.000	0.000
44	A	38	VAL	0	-0.024	-0.010	20.863	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	39	SER	0	0.022	-0.015	23.973	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	40	ASN	0	0.008	0.009	23.095	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	41	ILE	0	0.039	0.015	25.770	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	42	ASN	0	-0.091	-0.022	26.646	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	43	THR	0	0.004	-0.012	22.965	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	44	GLY	0	-0.042	-0.019	24.248	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	45	ILE	0	-0.072	-0.022	25.572	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	46	GLY	0	0.009	0.008	28.162	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	47	ALA	0	-0.131	-0.056	28.520	0.001	0.001	0.000	0.000	0.000	0.000
54	A	48	ASP	-1	-0.761	-0.873	29.173	0.035	0.035	0.000	0.000	0.000	0.000
55	A	49	GLY	0	0.028	0.009	26.168	0.006	0.006	0.000	0.000	0.000	0.000
56	A	50	MET	0	-0.075	-0.022	21.003	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	51	ILE	0	-0.033	-0.014	25.921	0.010	0.010	0.000	0.000	0.000	0.000
58	A	52	LEU	0	0.012	0.002	21.908	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	53	ILE	0	-0.004	-0.007	26.608	0.001	0.001	0.000	0.000	0.000	0.000
60	A	54	CYS	0	-0.021	-0.002	26.071	0.003	0.003	0.000	0.000	0.000	0.000
61	A	55	PRO	0	0.077	0.036	27.142	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	56	SER	0	-0.074	-0.072	28.881	0.009	0.009	0.000	0.000	0.000	0.000
63	A	57	ASP	-1	-0.921	-0.950	29.371	0.129	0.129	0.000	0.000	0.000	0.000
64	A	58	VAL	0	-0.065	-0.039	32.493	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	59	ALA	0	-0.035	-0.005	34.575	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	60	PRO	0	0.024	0.019	35.027	0.003	0.003	0.000	0.000	0.000	0.000
67	A	61	VAL	0	0.001	-0.001	32.877	0.001	0.001	0.000	0.000	0.000	0.000
68	A	62	LYS	1	0.876	0.931	25.861	-0.144	-0.144	0.000	0.000	0.000	0.000
69	A	63	MET	0	-0.063	-0.018	29.727	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	64	ARG	1	0.683	0.772	19.614	-0.214	-0.214	0.000	0.000	0.000	0.000
71	A	65	MET	0	0.002	0.009	26.462	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	66	PHE	0	0.013	0.001	19.474	0.010	0.010	0.000	0.000	0.000	0.000
73	A	67	ASN	0	0.013	-0.004	24.154	-0.021	-0.021	0.000	0.000	0.000	0.000
74	A	68	ASN	0	-0.012	-0.018	23.517	0.008	0.008	0.000	0.000	0.000	0.000
75	A	69	ASP	-1	-0.796	-0.866	21.888	0.092	0.092	0.000	0.000	0.000	0.000
76	A	70	GLY	0	-0.013	0.002	19.088	0.009	0.009	0.000	0.000	0.000	0.000
77	A	71	SER	0	-0.074	-0.062	19.502	0.028	0.028	0.000	0.000	0.000	0.000
78	A	72	GLU	-1	-0.800	-0.864	21.164	0.178	0.178	0.000	0.000	0.000	0.000
79	A	73	GLY	0	-0.006	-0.011	22.832	0.004	0.004	0.000	0.000	0.000	0.000
80	A	74	LYS	1	0.897	0.947	26.285	-0.110	-0.110	0.000	0.000	0.000	0.000
81	A	75	SER	0	0.086	0.034	29.852	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	76	CYS	0	-0.067	-0.033	31.959	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	77	GLY	0	0.070	0.027	35.215	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	78	ASN	0	-0.021	0.022	33.239	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	79	GLY	0	0.087	0.027	33.540	0.005	0.005	0.000	0.000	0.000	0.000
86	A	80	LEU	0	0.026	0.008	34.628	0.000	0.000	0.000	0.000	0.000	0.000
87	A	81	ARG	1	0.895	0.953	36.429	-0.038	-0.038	0.000	0.000	0.000	0.000
88	A	82	CYS	0	-0.027	-0.007	35.620	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	83	VAL	0	0.048	0.020	32.611	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	84	ALA	0	0.008	0.012	35.442	0.000	0.000	0.000	0.000	0.000	0.000
91	A	85	LYS	1	0.842	0.905	38.931	-0.029	-0.029	0.000	0.000	0.000	0.000
92	A	86	TYR	0	-0.037	-0.019	32.687	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	87	ALA	0	0.013	-0.006	36.297	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	88	TYR	0	0.049	0.024	37.481	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	89	GLU	-1	-0.800	-0.902	40.380	0.025	0.025	0.000	0.000	0.000	0.000
96	A	90	HIS	1	0.799	0.901	35.678	-0.040	-0.040	0.000	0.000	0.000	0.000
97	A	91	LYS	1	0.926	0.962	38.103	-0.028	-0.028	0.000	0.000	0.000	0.000
98	A	92	LEU	0	0.010	0.024	33.725	0.000	0.000	0.000	0.000	0.000	0.000
99	A	93	VAL	0	-0.037	-0.011	37.668	0.004	0.004	0.000	0.000	0.000	0.000
100	A	94	GLU	-1	-0.951	-0.974	40.635	0.041	0.041	0.000	0.000	0.000	0.000
101	A	95	ASP	-1	-0.906	-0.953	44.109	0.043	0.043	0.000	0.000	0.000	0.000
102	A	96	THR	0	-0.041	-0.034	44.655	0.001	0.001	0.000	0.000	0.000	0.000
103	A	97	VAL	0	-0.017	-0.002	45.449	0.000	0.000	0.000	0.000	0.000	0.000
104	A	98	PHE	0	-0.003	0.017	38.887	0.001	0.001	0.000	0.000	0.000	0.000
105	A	99	THR	0	0.025	0.000	38.769	0.000	0.000	0.000	0.000	0.000	0.000
106	A	100	ILE	0	0.004	-0.005	33.891	0.001	0.001	0.000	0.000	0.000	0.000
107	A	101	GLU	-1	-0.795	-0.855	29.760	0.126	0.126	0.000	0.000	0.000	0.000
108	A	102	THR	0	-0.016	-0.022	30.912	0.003	0.003	0.000	0.000	0.000	0.000
109	A	103	LEU	0	0.086	0.032	25.952	0.000	0.000	0.000	0.000	0.000	0.000
110	A	104	ALA	0	-0.109	-0.065	29.566	0.002	0.002	0.000	0.000	0.000	0.000
111	A	105	GLY	0	0.036	0.036	32.870	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	106	ILE	0	-0.020	-0.007	34.783	0.000	0.000	0.000	0.000	0.000	0.000
113	A	107	VAL	0	-0.012	0.008	36.512	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	108	THR	0	0.033	0.015	38.737	0.001	0.001	0.000	0.000	0.000	0.000
115	A	109	ALA	0	-0.022	-0.017	40.256	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	110	GLU	-1	-0.841	-0.909	42.368	0.035	0.035	0.000	0.000	0.000	0.000
117	A	111	VAL	0	-0.061	-0.022	42.796	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	112	THR	0	0.000	0.007	45.750	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	113	VAL	0	-0.021	-0.022	47.018	0.000	0.000	0.000	0.000	0.000	0.000
120	A	114	GLU	-1	-0.857	-0.896	49.288	0.021	0.021	0.000	0.000	0.000	0.000
121	A	115	GLU	-1	-0.942	-0.979	50.702	0.014	0.014	0.000	0.000	0.000	0.000
122	A	116	GLY	0	-0.048	-0.019	48.971	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	117	LYS	1	0.809	0.899	42.968	-0.022	-0.022	0.000	0.000	0.000	0.000
124	A	118	VAL	0	0.028	0.014	43.312	0.000	0.000	0.000	0.000	0.000	0.000
125	A	119	THR	0	-0.067	-0.056	44.913	0.001	0.001	0.000	0.000	0.000	0.000
126	A	120	LEU	0	0.002	-0.001	45.783	0.000	0.000	0.000	0.000	0.000	0.000
127	A	121	ALA	0	-0.011	-0.005	42.351	0.001	0.001	0.000	0.000	0.000	0.000
128	A	122	LYS	1	0.875	0.919	44.358	-0.035	-0.035	0.000	0.000	0.000	0.000
129	A	123	ILE	0	-0.016	-0.013	39.643	0.002	0.002	0.000	0.000	0.000	0.000
130	A	124	ASP	-1	-0.813	-0.898	42.494	0.049	0.049	0.000	0.000	0.000	0.000
131	A	125	MET	0	-0.053	-0.038	39.237	0.004	0.004	0.000	0.000	0.000	0.000
132	A	126	GLY	0	0.017	0.025	41.824	0.002	0.002	0.000	0.000	0.000	0.000
133	A	127	ALA	0	0.012	0.006	43.521	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	128	PRO	0	-0.012	-0.005	44.427	0.002	0.002	0.000	0.000	0.000	0.000
135	A	129	ARG	1	0.894	0.954	38.215	-0.065	-0.065	0.000	0.000	0.000	0.000
136	A	130	LEU	0	0.028	-0.005	45.778	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	131	THR	0	-0.014	-0.016	46.576	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	132	ARG	1	0.798	0.871	46.222	-0.034	-0.034	0.000	0.000	0.000	0.000
139	A	133	ALA	0	-0.011	-0.018	43.816	0.002	0.002	0.000	0.000	0.000	0.000
140	A	134	GLU	-1	-0.888	-0.934	42.089	0.055	0.055	0.000	0.000	0.000	0.000
141	A	135	ILE	0	-0.085	-0.007	41.650	0.002	0.002	0.000	0.000	0.000	0.000
142	A	136	PRO	0	-0.003	0.007	38.633	0.001	0.001	0.000	0.000	0.000	0.000
143	A	137	MET	0	-0.041	-0.033	41.815	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	138	LEU	0	-0.018	0.007	43.694	0.001	0.001	0.000	0.000	0.000	0.000
145	A	139	GLY	0	0.015	0.002	46.779	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	140	GLU	-1	-0.945	-0.979	50.206	0.036	0.036	0.000	0.000	0.000	0.000
147	A	141	GLY	0	0.006	0.003	52.914	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	142	GLU	-1	-0.832	-0.922	49.919	0.040	0.040	0.000	0.000	0.000	0.000
149	A	143	THR	0	-0.046	0.009	53.611	0.000	0.000	0.000	0.000	0.000	0.000
150	A	144	PRO	0	-0.041	-0.041	56.937	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	145	PHE	0	0.055	0.016	53.049	0.001	0.001	0.000	0.000	0.000	0.000
152	A	146	ILE	0	0.012	0.018	48.746	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	147	ARG	1	0.934	0.963	52.621	-0.024	-0.024	0.000	0.000	0.000	0.000
154	A	148	GLU	-1	-0.817	-0.876	51.772	0.030	0.030	0.000	0.000	0.000	0.000
155	A	149	ASN	0	-0.067	-0.051	54.757	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	150	PHE	0	0.058	0.026	49.794	0.001	0.001	0.000	0.000	0.000	0.000
157	A	151	LEU	0	-0.038	-0.014	55.017	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	152	TYR	0	0.034	0.002	51.060	0.001	0.001	0.000	0.000	0.000	0.000
159	A	153	ASN	0	-0.007	-0.010	54.927	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	154	ASN	0	-0.038	-0.028	56.768	0.000	0.000	0.000	0.000	0.000	0.000
161	A	155	HIS	0	0.041	0.053	57.966	0.000	0.000	0.000	0.000	0.000	0.000
162	A	156	ARG	1	0.911	0.947	58.399	-0.018	-0.018	0.000	0.000	0.000	0.000
163	A	157	TYR	0	0.041	0.021	54.842	0.000	0.000	0.000	0.000	0.000	0.000
164	A	158	ALA	0	-0.018	-0.034	55.674	0.000	0.000	0.000	0.000	0.000	0.000
165	A	159	PHE	0	0.015	0.018	49.536	0.000	0.000	0.000	0.000	0.000	0.000
166	A	160	THR	0	-0.022	-0.009	51.488	0.000	0.000	0.000	0.000	0.000	0.000
167	A	161	ALA	0	-0.014	0.002	47.271	0.000	0.000	0.000	0.000	0.000	0.000
168	A	162	VAL	0	0.010	-0.003	45.909	0.000	0.000	0.000	0.000	0.000	0.000
169	A	163	SER	0	-0.009	0.005	41.020	0.001	0.001	0.000	0.000	0.000	0.000
170	A	164	MET	0	-0.009	0.006	41.664	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	165	GLY	0	-0.033	-0.010	38.076	0.002	0.002	0.000	0.000	0.000	0.000
172	A	166	ASN	0	-0.016	-0.018	36.722	0.002	0.002	0.000	0.000	0.000	0.000
173	A	167	PRO	0	0.073	0.051	37.997	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	168	HIS	1	0.773	0.870	40.765	-0.045	-0.045	0.000	0.000	0.000	0.000
175	A	169	ALA	0	0.040	0.025	44.197	0.000	0.000	0.000	0.000	0.000	0.000
176	A	170	VAL	0	-0.004	0.004	47.355	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	171	ILE	0	-0.017	-0.009	49.952	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	172	PHE	0	-0.014	-0.019	52.741	0.000	0.000	0.000	0.000	0.000	0.000
179	A	173	VAL	0	-0.057	-0.039	54.729	0.000	0.000	0.000	0.000	0.000	0.000
180	A	174	ASP	-1	-0.904	-0.960	57.288	0.017	0.017	0.000	0.000	0.000	0.000
181	A	175	ASP	-1	-0.810	-0.898	57.821	0.014	0.014	0.000	0.000	0.000	0.000
182	A	176	VAL	0	-0.058	-0.035	52.515	0.000	0.000	0.000	0.000	0.000	0.000
183	A	177	GLU	-1	-0.846	-0.895	52.901	0.016	0.016	0.000	0.000	0.000	0.000
184	A	178	GLN	0	-0.132	-0.067	54.396	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	179	ALA	0	0.026	0.031	52.016	0.000	0.000	0.000	0.000	0.000	0.000
186	A	180	PRO	0	-0.026	-0.003	52.195	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	181	LEU	0	0.030	0.002	46.558	0.001	0.001	0.000	0.000	0.000	0.000
188	A	182	THR	0	0.016	-0.014	44.828	0.002	0.002	0.000	0.000	0.000	0.000
189	A	183	THR	0	-0.055	-0.005	46.494	0.000	0.000	0.000	0.000	0.000	0.000
190	A	184	LEU	0	-0.011	-0.013	48.414	0.000	0.000	0.000	0.000	0.000	0.000
191	A	185	GLY	0	0.038	0.023	45.921	0.001	0.001	0.000	0.000	0.000	0.000
192	A	186	PRO	0	0.028	0.014	42.533	0.002	0.002	0.000	0.000	0.000	0.000
193	A	187	VAL	0	-0.047	-0.019	43.539	0.001	0.001	0.000	0.000	0.000	0.000
194	A	188	LEU	0	-0.026	-0.007	46.068	0.001	0.001	0.000	0.000	0.000	0.000
195	A	189	GLU	-1	-0.782	-0.856	38.408	0.039	0.039	0.000	0.000	0.000	0.000
196	A	190	THR	0	-0.057	-0.049	39.479	0.003	0.003	0.000	0.000	0.000	0.000
197	A	191	HIS	0	0.032	0.028	41.856	0.001	0.001	0.000	0.000	0.000	0.000
198	A	192	GLU	-1	-0.904	-0.957	43.472	0.033	0.033	0.000	0.000	0.000	0.000
199	A	193	MET	0	-0.053	-0.014	44.111	0.001	0.001	0.000	0.000	0.000	0.000
200	A	194	PHE	0	0.027	-0.003	42.052	0.001	0.001	0.000	0.000	0.000	0.000
201	A	195	PRO	0	0.006	0.004	39.302	0.000	0.000	0.000	0.000	0.000	0.000
202	A	196	GLU	-1	-0.879	-0.918	35.127	0.073	0.073	0.000	0.000	0.000	0.000
203	A	197	ARG	1	0.853	0.927	35.893	-0.041	-0.041	0.000	0.000	0.000	0.000
204	A	198	VAL	0	-0.031	-0.007	39.388	0.002	0.002	0.000	0.000	0.000	0.000
205	A	199	ASN	0	-0.032	-0.012	38.606	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	200	VAL	0	0.016	0.002	42.010	0.000	0.000	0.000	0.000	0.000	0.000
207	A	201	GLU	-1	-0.777	-0.877	44.079	0.036	0.036	0.000	0.000	0.000	0.000
208	A	202	PHE	0	-0.019	-0.021	47.613	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	203	ILE	0	0.000	-0.016	50.858	0.000	0.000	0.000	0.000	0.000	0.000
210	A	204	GLU	-1	-0.808	-0.882	53.265	0.017	0.017	0.000	0.000	0.000	0.000
211	A	205	ILE	0	-0.020	-0.024	56.295	0.001	0.001	0.000	0.000	0.000	0.000
212	A	206	LEU	0	-0.016	0.007	57.735	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	207	ASN	0	-0.042	-0.050	60.207	0.000	0.000	0.000	0.000	0.000	0.000
214	A	208	GLU	-1	-0.908	-0.962	60.196	0.020	0.020	0.000	0.000	0.000	0.000
215	A	209	GLU	-1	-0.878	-0.926	58.285	0.023	0.023	0.000	0.000	0.000	0.000
216	A	210	GLU	-1	-0.843	-0.889	56.301	0.019	0.019	0.000	0.000	0.000	0.000
217	A	211	MET	0	-0.035	-0.012	52.611	0.000	0.000	0.000	0.000	0.000	0.000
218	A	212	ASN	0	-0.011	-0.004	53.144	0.001	0.001	0.000	0.000	0.000	0.000
219	A	213	PHE	0	0.029	0.009	44.741	0.001	0.001	0.000	0.000	0.000	0.000
220	A	214	ARG	1	0.798	0.871	47.461	-0.020	-0.020	0.000	0.000	0.000	0.000
221	A	215	VAL	0	0.021	0.007	42.563	0.001	0.001	0.000	0.000	0.000	0.000
222	A	216	TRP	0	-0.017	-0.014	40.703	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	217	GLU	-1	-0.814	-0.911	37.043	0.042	0.042	0.000	0.000	0.000	0.000
224	A	218	ARG	1	0.808	0.868	35.057	-0.062	-0.062	0.000	0.000	0.000	0.000
225	A	219	GLY	0	-0.066	-0.023	34.449	0.003	0.003	0.000	0.000	0.000	0.000
226	A	220	SER	0	-0.041	-0.021	34.639	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	221	GLY	0	0.039	0.016	36.156	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	222	VAL	0	-0.049	-0.014	39.866	0.001	0.001	0.000	0.000	0.000	0.000
229	A	223	THR	0	-0.039	-0.034	37.911	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	224	GLN	0	-0.017	-0.019	40.921	0.000	0.000	0.000	0.000	0.000	0.000
231	A	225	ALA	0	0.006	-0.005	40.591	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	226	CYS	0	0.012	0.038	39.367	0.003	0.003	0.000	0.000	0.000	0.000
233	A	227	GLY	0	0.045	0.016	40.326	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	228	THR	0	0.054	0.017	38.813	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	229	GLY	0	0.070	0.019	41.592	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	230	ALA	0	0.007	0.009	43.825	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	231	CYS	0	-0.023	-0.010	44.393	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	232	ALA	0	0.023	0.010	44.959	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	233	ALA	0	-0.003	0.000	46.903	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	234	VAL	0	0.037	0.021	49.676	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	235	VAL	0	0.006	0.006	48.496	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	236	ALA	0	-0.007	-0.008	50.831	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	237	SER	0	-0.019	-0.040	52.503	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	238	ILE	0	0.007	0.019	53.643	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	239	LEU	0	-0.035	-0.012	51.951	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	240	ASN	0	-0.165	-0.108	55.475	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	241	GLY	0	-0.008	0.001	58.540	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	242	LYS	1	0.837	0.941	58.336	-0.023	-0.023	0.000	0.000	0.000	0.000
249	A	243	MET	0	-0.006	0.037	56.436	0.000	0.000	0.000	0.000	0.000	0.000
250	A	244	GLU	-1	-0.839	-0.918	59.150	0.023	0.023	0.000	0.000	0.000	0.000
251	A	245	ARG	1	0.854	0.945	53.160	-0.034	-0.034	0.000	0.000	0.000	0.000
252	A	246	GLY	0	-0.028	-0.017	55.436	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	247	LYS	1	0.791	0.902	56.543	-0.023	-0.023	0.000	0.000	0.000	0.000
254	A	248	GLU	-1	-0.884	-0.938	52.759	0.029	0.029	0.000	0.000	0.000	0.000
255	A	249	ILE	0	0.028	0.007	53.566	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	250	THR	0	-0.003	0.005	52.441	0.001	0.001	0.000	0.000	0.000	0.000
257	A	251	VAL	0	-0.045	-0.026	49.051	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	252	HIS	1	0.799	0.850	50.208	-0.019	-0.019	0.000	0.000	0.000	0.000
259	A	253	LEU	0	-0.006	-0.010	44.594	0.000	0.000	0.000	0.000	0.000	0.000
260	A	254	ALA	0	-0.006	-0.006	45.895	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	255	GLY	0	-0.019	-0.016	44.339	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	256	GLY	0	-0.026	-0.010	45.368	0.000	0.000	0.000	0.000	0.000	0.000
263	A	257	ASP	-1	-0.823	-0.888	47.774	0.022	0.022	0.000	0.000	0.000	0.000
264	A	258	LEU	0	-0.049	-0.031	43.956	0.002	0.002	0.000	0.000	0.000	0.000
265	A	259	MET	0	-0.039	-0.013	48.118	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	260	ILE	0	0.003	-0.017	46.872	0.002	0.002	0.000	0.000	0.000	0.000
267	A	261	ALA	0	0.073	0.058	49.994	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	262	TRP	0	-0.018	-0.010	50.258	0.001	0.001	0.000	0.000	0.000	0.000
269	A	263	THR	0	-0.027	-0.045	50.665	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	264	GLU	-1	-0.824	-0.944	52.979	0.031	0.031	0.000	0.000	0.000	0.000
271	A	265	GLU	-1	-0.928	-0.942	51.563	0.036	0.036	0.000	0.000	0.000	0.000
272	A	266	GLY	0	-0.028	-0.014	50.381	0.001	0.001	0.000	0.000	0.000	0.000
273	A	267	ASN	0	-0.047	-0.036	45.324	0.001	0.001	0.000	0.000	0.000	0.000
274	A	268	VAL	0	-0.001	-0.004	45.999	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	269	LEU	0	-0.020	0.007	45.653	0.002	0.002	0.000	0.000	0.000	0.000
276	A	270	MET	0	0.009	-0.003	40.743	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	271	LYS	1	0.820	0.903	44.876	-0.026	-0.026	0.000	0.000	0.000	0.000
278	A	272	GLY	0	0.040	0.023	45.063	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	273	PRO	0	0.062	0.041	44.249	0.001	0.001	0.000	0.000	0.000	0.000
280	A	274	ALA	0	0.015	0.005	39.960	0.003	0.003	0.000	0.000	0.000	0.000
281	A	275	GLU	-1	-0.885	-0.926	40.380	0.020	0.020	0.000	0.000	0.000	0.000
282	A	276	VAL	0	-0.004	-0.006	37.615	0.002	0.002	0.000	0.000	0.000	0.000
283	A	277	ILE	0	-0.018	0.006	36.436	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	278	CYS	0	-0.048	-0.033	34.613	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	279	ARG	1	0.984	0.987	34.059	-0.007	-0.007	0.000	0.000	0.000	0.000
286	A	280	GLY	0	-0.020	-0.012	32.625	-0.004	-0.004	0.000	0.000	0.000	0.000
287	A	281	VAL	0	0.039	0.034	27.483	0.005	0.005	0.000	0.000	0.000	0.000
288	A	282	TYR	0	-0.010	0.000	21.833	-0.006	-0.006	0.000	0.000	0.000	0.000
289	A	283	GLU	-1	-0.888	-0.949	23.489	-0.044	-0.044	0.000	0.000	0.000	0.000
290	A	284	TYR	0	-0.099	-0.047	16.427	-0.008	-0.008	0.000	0.000	0.000	0.000
291	A	285	LYS	1	0.839	0.899	14.446	0.269	0.269	0.000	0.000	0.000	0.000
292	A	286	ILE	0	-0.015	0.007	11.330	0.001	0.001	0.000	0.000	0.000	0.000
293	A	287	GLU	-1	-0.842	-0.910	8.671	-0.432	-0.432	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-5:VAL)