FMO DATABASE

FMODB ID: 39QNL

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3998310.813566
FMO2-HF: Nuclear repulsion	3882236.634538
FMO2-HF: Total energy	-116074.179028
FMO2-MP2: Total energy	-116401.621056

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.
-0.466	1.806	0.201	-1.155	-1.317	-0.006

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 : -0.028 / q_NPA : -0.030

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	0.937	0.961	2.978	-1.542	0.704	0.202	-1.152	-1.295	-0.006
4	A	-2	GLY	0	-0.002	0.010	5.174	0.310	0.336	-0.001	-0.003	-0.022	0.000
5	A	-1	SER	0	-0.042	-0.055	8.966	-0.018	-0.018	0.000	0.000	0.000	0.000
6	A	0	HIS	0	-0.023	-0.014	11.559	-0.048	-0.048	0.000	0.000	0.000	0.000
7	A	1	MET	0	-0.051	-0.027	14.660	0.013	0.013	0.000	0.000	0.000	0.000
8	A	2	SER	0	-0.014	-0.001	18.056	0.006	0.006	0.000	0.000	0.000	0.000
9	A	3	GLN	0	-0.030	-0.030	20.075	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	4	PHE	0	0.032	0.032	21.357	0.008	0.008	0.000	0.000	0.000	0.000
11	A	5	SER	0	-0.017	-0.028	25.332	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	6	PHE	0	-0.037	-0.015	28.134	0.008	0.008	0.000	0.000	0.000	0.000
13	A	7	THR	0	-0.063	-0.055	30.039	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	8	LYS	1	0.865	0.959	32.536	-0.015	-0.015	0.000	0.000	0.000	0.000
15	A	9	MET	0	-0.035	-0.025	33.522	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	10	HIS	0	0.006	-0.003	35.206	0.004	0.004	0.000	0.000	0.000	0.000
17	A	11	GLY	0	0.045	0.018	37.786	0.000	0.000	0.000	0.000	0.000	0.000
18	A	12	LEU	0	-0.055	-0.010	40.015	0.002	0.002	0.000	0.000	0.000	0.000
19	A	13	GLY	0	0.050	0.013	39.999	0.000	0.000	0.000	0.000	0.000	0.000
20	A	14	ASN	0	-0.073	-0.038	34.150	0.001	0.001	0.000	0.000	0.000	0.000
21	A	15	SER	0	-0.032	-0.036	34.521	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	16	TYR	0	0.004	-0.005	28.886	0.002	0.002	0.000	0.000	0.000	0.000
23	A	17	ILE	0	-0.012	-0.019	27.317	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	18	TYR	0	-0.011	0.000	28.306	0.009	0.009	0.000	0.000	0.000	0.000
25	A	19	VAL	0	0.026	0.004	25.111	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	20	ASN	0	0.009	-0.021	28.244	0.012	0.012	0.000	0.000	0.000	0.000
27	A	21	MET	0	0.013	0.010	22.419	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	22	PHE	0	-0.027	-0.009	26.851	0.006	0.006	0.000	0.000	0.000	0.000
29	A	23	GLU	-1	-0.909	-0.935	29.468	0.035	0.035	0.000	0.000	0.000	0.000
30	A	24	GLU	-1	-0.836	-0.890	25.026	0.024	0.024	0.000	0.000	0.000	0.000
31	A	25	GLN	0	-0.027	-0.033	21.536	0.018	0.018	0.000	0.000	0.000	0.000
32	A	26	ILE	0	0.010	0.004	17.877	-0.018	-0.018	0.000	0.000	0.000	0.000
33	A	27	PRO	0	-0.018	0.001	14.135	0.014	0.014	0.000	0.000	0.000	0.000
34	A	28	GLU	-1	-0.765	-0.849	15.110	0.251	0.251	0.000	0.000	0.000	0.000
35	A	29	GLU	-1	-0.931	-0.986	10.265	0.554	0.554	0.000	0.000	0.000	0.000
36	A	30	ASP	-1	-0.789	-0.877	12.582	0.013	0.013	0.000	0.000	0.000	0.000
37	A	31	LEU	0	-0.041	-0.005	14.434	-0.043	-0.043	0.000	0.000	0.000	0.000
38	A	32	ALA	0	0.033	0.027	15.697	-0.027	-0.027	0.000	0.000	0.000	0.000
39	A	33	LEU	0	0.033	0.020	12.943	-0.032	-0.032	0.000	0.000	0.000	0.000
40	A	34	VAL	0	-0.007	-0.017	16.400	-0.034	-0.034	0.000	0.000	0.000	0.000
41	A	35	ALA	0	0.008	0.008	18.905	-0.016	-0.016	0.000	0.000	0.000	0.000
42	A	36	GLU	-1	-0.889	-0.928	17.524	0.019	0.019	0.000	0.000	0.000	0.000
43	A	37	LYS	1	0.846	0.921	17.036	0.032	0.032	0.000	0.000	0.000	0.000
44	A	38	VAL	0	-0.013	-0.002	21.111	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	39	SER	0	-0.003	-0.017	24.113	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	40	ASN	0	0.048	0.027	22.811	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	41	ILE	0	0.043	0.003	25.699	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	42	ASN	0	-0.100	-0.038	26.388	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	43	THR	0	-0.052	-0.029	22.832	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	44	GLY	0	0.005	0.006	23.752	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	45	ILE	0	-0.074	-0.020	25.984	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	46	GLY	0	0.007	0.010	28.356	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	47	ALA	0	-0.122	-0.050	28.604	0.001	0.001	0.000	0.000	0.000	0.000
54	A	48	ASP	-1	-0.727	-0.857	29.168	0.034	0.034	0.000	0.000	0.000	0.000
55	A	49	GLY	0	0.026	0.002	26.409	0.006	0.006	0.000	0.000	0.000	0.000
56	A	50	MET	0	-0.063	-0.016	21.334	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	51	ILE	0	-0.031	-0.014	26.135	0.009	0.009	0.000	0.000	0.000	0.000
58	A	52	LEU	0	0.010	0.001	21.977	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	53	ILE	0	0.017	0.014	26.688	0.005	0.005	0.000	0.000	0.000	0.000
60	A	54	CYS	0	-0.038	-0.018	26.275	0.004	0.004	0.000	0.000	0.000	0.000
61	A	55	PRO	0	0.070	0.031	27.649	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	56	SER	0	-0.053	-0.063	29.389	0.008	0.008	0.000	0.000	0.000	0.000
63	A	57	ASP	-1	-0.892	-0.943	29.482	0.126	0.126	0.000	0.000	0.000	0.000
64	A	58	VAL	0	-0.078	-0.047	32.488	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	59	ALA	0	-0.020	0.002	35.028	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	60	PRO	0	0.015	0.021	35.729	0.002	0.002	0.000	0.000	0.000	0.000
67	A	61	VAL	0	-0.007	-0.007	33.303	0.001	0.001	0.000	0.000	0.000	0.000
68	A	62	LYS	1	0.810	0.903	26.622	-0.132	-0.132	0.000	0.000	0.000	0.000
69	A	63	MET	0	-0.051	-0.021	29.647	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	64	ARG	1	0.713	0.801	19.524	-0.206	-0.206	0.000	0.000	0.000	0.000
71	A	65	MET	0	-0.007	-0.007	26.110	-0.014	-0.014	0.000	0.000	0.000	0.000
72	A	66	PHE	0	0.007	0.000	19.723	0.007	0.007	0.000	0.000	0.000	0.000
73	A	67	ASN	0	0.017	0.000	24.164	-0.020	-0.020	0.000	0.000	0.000	0.000
74	A	68	ASN	0	-0.032	-0.030	23.651	0.008	0.008	0.000	0.000	0.000	0.000
75	A	69	ASP	-1	-0.813	-0.870	22.232	0.088	0.088	0.000	0.000	0.000	0.000
76	A	70	GLY	0	-0.010	0.003	19.245	0.007	0.007	0.000	0.000	0.000	0.000
77	A	71	SER	0	-0.074	-0.067	19.745	0.025	0.025	0.000	0.000	0.000	0.000
78	A	72	GLU	-1	-0.805	-0.875	21.113	0.170	0.170	0.000	0.000	0.000	0.000
79	A	73	GLY	0	-0.011	-0.012	22.891	0.004	0.004	0.000	0.000	0.000	0.000
80	A	74	LYS	1	0.835	0.910	26.401	-0.113	-0.113	0.000	0.000	0.000	0.000
81	A	75	SER	0	0.071	0.021	29.999	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	76	CYS	0	-0.022	0.000	32.090	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	77	GLY	0	0.063	0.035	35.436	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	78	ASN	0	0.030	0.029	33.122	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	79	GLY	0	0.068	0.036	33.375	0.005	0.005	0.000	0.000	0.000	0.000
86	A	80	LEU	0	0.007	-0.006	34.382	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	81	ARG	1	0.867	0.931	36.565	-0.036	-0.036	0.000	0.000	0.000	0.000
88	A	82	CYS	0	-0.026	-0.007	35.853	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	83	VAL	0	0.031	0.017	32.717	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	84	ALA	0	0.028	0.017	35.593	0.000	0.000	0.000	0.000	0.000	0.000
91	A	85	LYS	1	0.826	0.905	39.070	-0.027	-0.027	0.000	0.000	0.000	0.000
92	A	86	TYR	0	-0.028	-0.018	32.548	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	87	ALA	0	0.027	0.003	36.420	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	88	TYR	0	0.037	0.022	37.590	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	89	GLU	-1	-0.823	-0.914	40.445	0.023	0.023	0.000	0.000	0.000	0.000
96	A	90	HIS	1	0.766	0.881	35.005	-0.038	-0.038	0.000	0.000	0.000	0.000
97	A	91	LYS	1	0.915	0.959	38.407	-0.026	-0.026	0.000	0.000	0.000	0.000
98	A	92	LEU	0	-0.016	0.007	33.890	0.001	0.001	0.000	0.000	0.000	0.000
99	A	93	VAL	0	-0.020	-0.002	37.843	0.004	0.004	0.000	0.000	0.000	0.000
100	A	94	GLU	-1	-0.957	-0.976	41.012	0.037	0.037	0.000	0.000	0.000	0.000
101	A	95	ASP	-1	-0.896	-0.953	44.112	0.041	0.041	0.000	0.000	0.000	0.000
102	A	96	THR	0	-0.031	-0.031	45.029	0.001	0.001	0.000	0.000	0.000	0.000
103	A	97	VAL	0	-0.014	-0.010	45.671	0.000	0.000	0.000	0.000	0.000	0.000
104	A	98	PHE	0	-0.007	0.017	39.503	0.001	0.001	0.000	0.000	0.000	0.000
105	A	99	THR	0	0.001	-0.011	38.855	0.000	0.000	0.000	0.000	0.000	0.000
106	A	100	ILE	0	0.024	0.008	34.004	0.000	0.000	0.000	0.000	0.000	0.000
107	A	101	GLU	-1	-0.781	-0.849	30.182	0.117	0.117	0.000	0.000	0.000	0.000
108	A	102	THR	0	0.008	-0.010	30.783	0.002	0.002	0.000	0.000	0.000	0.000
109	A	103	LEU	0	0.082	0.040	25.655	0.000	0.000	0.000	0.000	0.000	0.000
110	A	104	ALA	0	-0.059	-0.041	29.495	0.002	0.002	0.000	0.000	0.000	0.000
111	A	105	GLY	0	0.012	0.018	32.922	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	106	ILE	0	-0.011	0.003	34.614	0.001	0.001	0.000	0.000	0.000	0.000
113	A	107	VAL	0	-0.016	0.004	36.399	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	108	THR	0	0.024	0.006	38.667	0.001	0.001	0.000	0.000	0.000	0.000
115	A	109	ALA	0	-0.014	-0.011	40.330	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	110	GLU	-1	-0.822	-0.891	42.445	0.033	0.033	0.000	0.000	0.000	0.000
117	A	111	VAL	0	-0.052	-0.020	42.960	0.000	0.000	0.000	0.000	0.000	0.000
118	A	112	THR	0	-0.011	-0.004	45.953	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	113	VAL	0	-0.026	-0.020	47.216	0.000	0.000	0.000	0.000	0.000	0.000
120	A	114	GLU	-1	-0.821	-0.884	49.633	0.019	0.019	0.000	0.000	0.000	0.000
121	A	115	GLU	-1	-0.957	-0.973	51.701	0.013	0.013	0.000	0.000	0.000	0.000
122	A	116	GLY	0	-0.068	-0.035	49.612	0.000	0.000	0.000	0.000	0.000	0.000
123	A	117	LYS	1	0.811	0.892	43.001	-0.020	-0.020	0.000	0.000	0.000	0.000
124	A	118	VAL	0	0.021	0.015	43.460	0.000	0.000	0.000	0.000	0.000	0.000
125	A	119	THR	0	-0.064	-0.045	45.356	0.000	0.000	0.000	0.000	0.000	0.000
126	A	120	LEU	0	0.003	-0.008	46.193	0.000	0.000	0.000	0.000	0.000	0.000
127	A	121	ALA	0	0.002	-0.001	42.744	0.001	0.001	0.000	0.000	0.000	0.000
128	A	122	LYS	1	0.842	0.904	44.804	-0.033	-0.033	0.000	0.000	0.000	0.000
129	A	123	ILE	0	-0.010	-0.009	39.864	0.002	0.002	0.000	0.000	0.000	0.000
130	A	124	ASP	-1	-0.824	-0.901	42.732	0.047	0.047	0.000	0.000	0.000	0.000
131	A	125	MET	0	-0.046	-0.028	39.089	0.004	0.004	0.000	0.000	0.000	0.000
132	A	126	GLY	0	0.008	0.012	42.088	0.002	0.002	0.000	0.000	0.000	0.000
133	A	127	ALA	0	0.005	0.001	43.546	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	128	PRO	0	-0.023	-0.004	44.590	0.002	0.002	0.000	0.000	0.000	0.000
135	A	129	ARG	1	0.890	0.957	38.301	-0.063	-0.063	0.000	0.000	0.000	0.000
136	A	130	LEU	0	0.010	-0.013	45.867	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	131	THR	0	-0.014	-0.016	46.599	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	132	ARG	1	0.774	0.851	46.177	-0.033	-0.033	0.000	0.000	0.000	0.000
139	A	133	ALA	0	0.000	-0.012	43.335	0.001	0.001	0.000	0.000	0.000	0.000
140	A	134	GLU	-1	-0.839	-0.910	41.803	0.054	0.054	0.000	0.000	0.000	0.000
141	A	135	ILE	0	-0.074	-0.008	41.603	0.002	0.002	0.000	0.000	0.000	0.000
142	A	136	PRO	0	0.000	0.009	38.335	0.001	0.001	0.000	0.000	0.000	0.000
143	A	137	MET	0	-0.039	-0.028	41.526	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	138	LEU	0	-0.024	-0.002	43.658	0.001	0.001	0.000	0.000	0.000	0.000
145	A	139	GLY	0	0.012	0.005	46.812	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	140	GLU	-1	-0.956	-0.978	50.010	0.036	0.036	0.000	0.000	0.000	0.000
147	A	141	GLY	0	0.009	-0.001	52.736	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	142	GLU	-1	-0.828	-0.912	50.057	0.039	0.039	0.000	0.000	0.000	0.000
149	A	143	THR	0	-0.043	-0.001	53.557	0.000	0.000	0.000	0.000	0.000	0.000
150	A	144	PRO	0	-0.030	-0.030	56.992	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	145	PHE	0	0.037	0.014	52.863	0.001	0.001	0.000	0.000	0.000	0.000
152	A	146	ILE	0	0.021	0.019	48.541	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	147	ARG	1	0.891	0.935	52.506	-0.024	-0.024	0.000	0.000	0.000	0.000
154	A	148	GLU	-1	-0.801	-0.880	51.612	0.029	0.029	0.000	0.000	0.000	0.000
155	A	149	ASN	0	-0.061	-0.035	54.685	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	150	PHE	0	0.036	0.013	49.760	0.000	0.000	0.000	0.000	0.000	0.000
157	A	151	LEU	0	-0.035	-0.018	54.897	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	152	TYR	0	0.029	-0.003	50.826	0.000	0.000	0.000	0.000	0.000	0.000
159	A	153	ASN	0	0.007	-0.001	55.064	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	154	ASN	0	-0.037	-0.027	56.808	0.000	0.000	0.000	0.000	0.000	0.000
161	A	155	HIS	0	0.029	0.043	58.089	0.000	0.000	0.000	0.000	0.000	0.000
162	A	156	ARG	1	0.914	0.944	58.668	-0.017	-0.017	0.000	0.000	0.000	0.000
163	A	157	TYR	0	0.062	0.041	54.916	0.000	0.000	0.000	0.000	0.000	0.000
164	A	158	ALA	0	-0.024	-0.022	55.673	0.000	0.000	0.000	0.000	0.000	0.000
165	A	159	PHE	0	0.004	0.013	49.453	0.000	0.000	0.000	0.000	0.000	0.000
166	A	160	THR	0	-0.011	-0.003	51.553	0.000	0.000	0.000	0.000	0.000	0.000
167	A	161	ALA	0	-0.019	0.002	47.277	0.000	0.000	0.000	0.000	0.000	0.000
168	A	162	VAL	0	0.013	0.005	46.105	0.000	0.000	0.000	0.000	0.000	0.000
169	A	163	SER	0	-0.047	-0.022	41.257	0.001	0.001	0.000	0.000	0.000	0.000
170	A	164	MET	0	0.005	0.008	41.629	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	165	GLY	0	-0.025	-0.003	37.940	0.002	0.002	0.000	0.000	0.000	0.000
172	A	166	ASN	0	-0.014	-0.017	36.619	0.002	0.002	0.000	0.000	0.000	0.000
173	A	167	PRO	0	0.075	0.049	37.926	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	168	HIS	1	0.773	0.870	40.995	-0.044	-0.044	0.000	0.000	0.000	0.000
175	A	169	ALA	0	0.041	0.013	44.200	0.000	0.000	0.000	0.000	0.000	0.000
176	A	170	VAL	0	-0.013	0.010	47.363	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	171	ILE	0	-0.013	-0.009	49.705	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	172	PHE	0	0.001	-0.016	52.524	0.000	0.000	0.000	0.000	0.000	0.000
179	A	173	VAL	0	-0.059	-0.037	54.724	0.000	0.000	0.000	0.000	0.000	0.000
180	A	174	ASP	-1	-0.905	-0.955	57.404	0.016	0.016	0.000	0.000	0.000	0.000
181	A	175	ASP	-1	-0.821	-0.900	57.518	0.013	0.013	0.000	0.000	0.000	0.000
182	A	176	VAL	0	-0.047	-0.037	52.391	0.000	0.000	0.000	0.000	0.000	0.000
183	A	177	GLU	-1	-0.839	-0.885	52.520	0.016	0.016	0.000	0.000	0.000	0.000
184	A	178	GLN	0	-0.133	-0.071	54.324	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	179	ALA	0	0.032	0.041	52.393	0.000	0.000	0.000	0.000	0.000	0.000
186	A	180	PRO	0	-0.029	-0.003	52.396	0.000	0.000	0.000	0.000	0.000	0.000
187	A	181	LEU	0	0.022	0.006	46.698	0.001	0.001	0.000	0.000	0.000	0.000
188	A	182	THR	0	0.003	-0.019	45.101	0.002	0.002	0.000	0.000	0.000	0.000
189	A	183	THR	0	-0.064	-0.020	46.640	0.000	0.000	0.000	0.000	0.000	0.000
190	A	184	LEU	0	0.002	-0.006	48.367	0.000	0.000	0.000	0.000	0.000	0.000
191	A	185	GLY	0	0.060	0.029	45.954	0.001	0.001	0.000	0.000	0.000	0.000
192	A	186	PRO	0	0.007	0.018	42.702	0.002	0.002	0.000	0.000	0.000	0.000
193	A	187	VAL	0	-0.023	-0.004	43.536	0.002	0.002	0.000	0.000	0.000	0.000
194	A	188	LEU	0	-0.022	0.001	46.112	0.001	0.001	0.000	0.000	0.000	0.000
195	A	189	GLU	-1	-0.765	-0.850	38.531	0.039	0.039	0.000	0.000	0.000	0.000
196	A	190	THR	0	-0.086	-0.076	39.648	0.003	0.003	0.000	0.000	0.000	0.000
197	A	191	HIS	0	-0.005	0.003	41.994	0.001	0.001	0.000	0.000	0.000	0.000
198	A	192	GLU	-1	-0.884	-0.944	43.591	0.032	0.032	0.000	0.000	0.000	0.000
199	A	193	MET	0	-0.057	-0.010	44.169	0.001	0.001	0.000	0.000	0.000	0.000
200	A	194	PHE	0	0.041	-0.002	41.940	0.001	0.001	0.000	0.000	0.000	0.000
201	A	195	PRO	0	0.013	0.002	39.305	0.001	0.001	0.000	0.000	0.000	0.000
202	A	196	GLU	-1	-0.869	-0.906	34.944	0.073	0.073	0.000	0.000	0.000	0.000
203	A	197	ARG	1	0.865	0.928	36.191	-0.039	-0.039	0.000	0.000	0.000	0.000
204	A	198	VAL	0	-0.039	-0.008	39.136	0.002	0.002	0.000	0.000	0.000	0.000
205	A	199	ASN	0	-0.015	-0.003	38.744	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	200	VAL	0	0.008	-0.003	42.074	0.000	0.000	0.000	0.000	0.000	0.000
207	A	201	GLU	-1	-0.773	-0.879	43.872	0.035	0.035	0.000	0.000	0.000	0.000
208	A	202	PHE	0	-0.013	-0.015	47.357	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	203	ILE	0	-0.003	-0.007	50.671	0.000	0.000	0.000	0.000	0.000	0.000
210	A	204	GLU	-1	-0.781	-0.875	53.141	0.016	0.016	0.000	0.000	0.000	0.000
211	A	205	ILE	0	-0.039	-0.031	56.430	0.000	0.000	0.000	0.000	0.000	0.000
212	A	206	LEU	0	0.000	0.006	57.578	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	207	ASN	0	-0.038	-0.037	60.294	0.000	0.000	0.000	0.000	0.000	0.000
214	A	208	GLU	-1	-0.871	-0.945	60.111	0.019	0.019	0.000	0.000	0.000	0.000
215	A	209	GLU	-1	-0.884	-0.930	58.381	0.022	0.022	0.000	0.000	0.000	0.000
216	A	210	GLU	-1	-0.833	-0.882	56.577	0.018	0.018	0.000	0.000	0.000	0.000
217	A	211	MET	0	-0.038	-0.017	52.652	0.000	0.000	0.000	0.000	0.000	0.000
218	A	212	ASN	0	-0.013	-0.009	53.518	0.001	0.001	0.000	0.000	0.000	0.000
219	A	213	PHE	0	0.010	-0.004	45.108	0.001	0.001	0.000	0.000	0.000	0.000
220	A	214	ARG	1	0.785	0.862	47.595	-0.019	-0.019	0.000	0.000	0.000	0.000
221	A	215	VAL	0	0.011	0.003	42.772	0.001	0.001	0.000	0.000	0.000	0.000
222	A	216	TRP	0	-0.021	-0.015	40.756	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	217	GLU	-1	-0.785	-0.877	37.313	0.041	0.041	0.000	0.000	0.000	0.000
224	A	218	ARG	1	0.774	0.843	34.819	-0.062	-0.062	0.000	0.000	0.000	0.000
225	A	219	GLY	0	-0.036	-0.011	34.688	0.003	0.003	0.000	0.000	0.000	0.000
226	A	220	SER	0	-0.026	-0.033	35.322	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	221	GLY	0	0.010	0.018	36.233	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	222	VAL	0	-0.042	-0.027	39.837	0.001	0.001	0.000	0.000	0.000	0.000
229	A	223	THR	0	-0.041	-0.025	37.979	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	224	GLN	0	-0.035	-0.033	41.049	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	225	ALA	0	0.002	-0.011	41.227	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	226	CYS	0	0.017	0.024	39.165	0.003	0.003	0.000	0.000	0.000	0.000
233	A	227	GLY	0	0.030	0.015	40.232	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	228	THR	0	0.058	0.017	38.607	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	229	GLY	0	0.048	0.017	41.518	0.000	0.000	0.000	0.000	0.000	0.000
236	A	230	ALA	0	-0.011	-0.004	43.713	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	231	CYS	0	-0.031	-0.014	44.152	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	232	ALA	0	0.023	0.009	44.848	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	233	ALA	0	-0.006	-0.005	46.767	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	234	VAL	0	0.022	0.016	49.519	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	235	VAL	0	0.010	0.007	48.468	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	236	ALA	0	0.007	0.002	50.791	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	237	SER	0	-0.023	-0.050	52.479	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	238	ILE	0	0.008	0.018	53.615	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	239	LEU	0	-0.026	-0.009	51.936	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	240	ASN	0	-0.115	-0.067	55.505	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	241	GLY	0	-0.009	0.002	58.409	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	242	LYS	1	0.767	0.896	57.971	-0.024	-0.024	0.000	0.000	0.000	0.000
249	A	243	MET	0	-0.009	0.043	56.287	0.000	0.000	0.000	0.000	0.000	0.000
250	A	244	GLU	-1	-0.853	-0.909	59.318	0.022	0.022	0.000	0.000	0.000	0.000
251	A	245	ARG	1	0.825	0.921	53.342	-0.032	-0.032	0.000	0.000	0.000	0.000
252	A	246	GLY	0	-0.026	-0.018	55.472	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	247	LYS	1	0.785	0.881	56.379	-0.022	-0.022	0.000	0.000	0.000	0.000
254	A	248	GLU	-1	-0.853	-0.923	52.691	0.028	0.028	0.000	0.000	0.000	0.000
255	A	249	ILE	0	0.038	0.027	53.688	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	250	THR	0	-0.014	-0.007	52.701	0.001	0.001	0.000	0.000	0.000	0.000
257	A	251	VAL	0	-0.046	-0.030	49.130	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	252	HIS	1	0.793	0.853	50.039	-0.018	-0.018	0.000	0.000	0.000	0.000
259	A	253	LEU	0	-0.009	0.000	44.623	0.000	0.000	0.000	0.000	0.000	0.000
260	A	254	ALA	0	0.022	0.008	46.000	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	255	GLY	0	-0.024	-0.009	44.291	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	256	GLY	0	-0.026	-0.005	45.249	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	257	ASP	-1	-0.826	-0.898	47.973	0.021	0.021	0.000	0.000	0.000	0.000
264	A	258	LEU	0	-0.044	-0.023	44.028	0.002	0.002	0.000	0.000	0.000	0.000
265	A	259	MET	0	-0.014	-0.002	48.296	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	260	ILE	0	-0.026	-0.026	46.835	0.002	0.002	0.000	0.000	0.000	0.000
267	A	261	ALA	0	0.061	0.035	50.031	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	262	TRP	0	-0.032	-0.015	50.440	0.001	0.001	0.000	0.000	0.000	0.000
269	A	263	THR	0	-0.018	-0.030	51.214	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	264	GLU	-1	-0.831	-0.938	53.051	0.031	0.031	0.000	0.000	0.000	0.000
271	A	265	GLU	-1	-0.918	-0.938	51.487	0.035	0.035	0.000	0.000	0.000	0.000
272	A	266	GLY	0	-0.009	-0.005	50.419	0.001	0.001	0.000	0.000	0.000	0.000
273	A	267	ASN	0	-0.037	-0.043	45.227	0.000	0.000	0.000	0.000	0.000	0.000
274	A	268	VAL	0	0.003	0.003	46.016	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	269	LEU	0	-0.008	0.011	45.747	0.002	0.002	0.000	0.000	0.000	0.000
276	A	270	MET	0	0.007	-0.002	40.664	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	271	LYS	1	0.812	0.891	45.043	-0.025	-0.025	0.000	0.000	0.000	0.000
278	A	272	GLY	0	0.057	0.024	45.585	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	273	PRO	0	0.047	0.038	44.626	0.001	0.001	0.000	0.000	0.000	0.000
280	A	274	ALA	0	0.027	0.013	40.284	0.003	0.003	0.000	0.000	0.000	0.000
281	A	275	GLU	-1	-0.869	-0.919	40.456	0.019	0.019	0.000	0.000	0.000	0.000
282	A	276	VAL	0	-0.016	-0.013	37.674	0.001	0.001	0.000	0.000	0.000	0.000
283	A	277	ILE	0	-0.006	0.005	36.659	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	278	CYS	0	-0.047	-0.027	34.858	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	279	ARG	1	0.986	0.987	34.226	-0.006	-0.006	0.000	0.000	0.000	0.000
286	A	280	GLY	0	-0.010	0.000	32.992	-0.004	-0.004	0.000	0.000	0.000	0.000
287	A	281	VAL	0	0.026	0.019	27.427	0.005	0.005	0.000	0.000	0.000	0.000
288	A	282	TYR	0	-0.011	-0.002	21.970	-0.007	-0.007	0.000	0.000	0.000	0.000
289	A	283	GLU	-1	-0.886	-0.950	23.667	-0.048	-0.048	0.000	0.000	0.000	0.000
290	A	284	TYR	0	-0.112	-0.075	16.541	-0.006	-0.006	0.000	0.000	0.000	0.000
291	A	285	LYS	1	0.831	0.897	14.666	0.259	0.259	0.000	0.000	0.000	0.000
292	A	286	ILE	0	0.021	0.026	11.583	0.005	0.005	0.000	0.000	0.000	0.000
293	A	287	GLU	-1	-0.800	-0.870	8.132	-0.466	-0.466	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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