FMO DATABASE

FMODB ID: 7627K

Calculation Name: 3DXI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DXI

Chain ID: A

ChEMBL ID:

UniProt ID: A6L3P9

Base Structure: X-ray

Registration Date: 2023-09-21

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	302
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4610109.581629
FMO2-HF: Nuclear repulsion	4489743.99459
FMO2-HF: Total energy	-120365.587039
FMO2-MP2: Total energy	-120713.637093

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:1:LEU)

Summations of interaction energy for fragment #1(A:1:LEU)

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.
-12.374	-2.551	6.917	-5.015	-11.726	-0.035

Interaction energy analysis for fragmet #1(A:1:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.048 / q_NPA : -0.023

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	ILE	0	0.001	-0.009	2.880	-2.935	0.250	0.276	-1.176	-2.285	-0.001
4	A	4	LEU	0	-0.016	-0.009	4.663	0.352	0.434	-0.001	-0.011	-0.071	0.000
5	A	5	ASP	-1	-0.683	-0.803	8.254	-0.319	-0.319	0.000	0.000	0.000	0.000
6	A	6	CYS	0	-0.033	-0.015	11.262	0.058	0.058	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.006	-0.040	14.103	0.029	0.029	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.011	0.014	16.641	0.018	0.018	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.772	0.890	15.115	0.159	0.159	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.751	-0.891	16.098	-0.153	-0.153	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.027	0.002	18.528	0.006	0.006	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.010	-0.016	20.649	0.010	0.010	0.000	0.000	0.000	0.000
13	A	13	TYR	0	-0.017	-0.009	23.054	0.010	0.010	0.000	0.000	0.000	0.000
14	A	14	TYR	0	0.026	0.006	22.706	0.013	0.013	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.012	-0.004	26.587	0.003	0.003	0.000	0.000	0.000	0.000
16	A	16	ASN	0	0.005	0.013	28.273	0.005	0.005	0.000	0.000	0.000	0.000
17	A	17	TRP	0	-0.014	-0.009	22.100	0.009	0.009	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.790	-0.853	26.269	-0.039	-0.039	0.000	0.000	0.000	0.000
19	A	19	PHE	0	0.028	0.012	22.772	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	20	ASN	0	-0.001	-0.008	27.144	0.009	0.009	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.019	-0.030	27.344	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.986	1.006	26.964	0.039	0.039	0.000	0.000	0.000	0.000
23	A	23	ILE	0	0.041	0.032	23.472	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.015	-0.011	22.785	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.796	-0.897	22.099	-0.052	-0.052	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.015	0.015	22.448	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	27	TYR	0	-0.043	-0.071	14.852	0.004	0.004	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.014	-0.013	17.919	-0.016	-0.016	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.001	-0.003	17.942	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.044	0.028	17.505	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	31	MET	0	-0.034	-0.015	13.069	-0.045	-0.045	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.007	0.017	13.500	-0.015	-0.015	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.962	-0.973	15.132	-0.111	-0.111	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.015	0.007	11.762	-0.031	-0.031	0.000	0.000	0.000	0.000
35	A	35	PRO	0	-0.008	0.001	7.389	0.042	0.042	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.016	-0.028	6.902	-0.271	-0.271	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.835	-0.905	5.437	-0.818	-0.818	0.000	0.000	0.000	0.000
38	A	38	TYR	0	-0.057	-0.067	8.324	0.282	0.282	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.045	0.026	10.402	-0.100	-0.100	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.789	-0.875	13.302	-0.095	-0.095	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.023	-0.011	15.281	-0.016	-0.016	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.002	-0.011	18.617	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	TYR	0	-0.032	0.001	20.200	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.835	0.949	22.670	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	45	ASN	0	-0.025	-0.039	25.171	0.002	0.002	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.861	0.933	28.114	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	47	PRO	0	-0.007	-0.022	31.666	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	48	SER	0	-0.011	-0.008	31.728	0.001	0.001	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.862	0.922	33.824	0.023	0.023	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.870	-0.919	34.518	-0.030	-0.030	0.000	0.000	0.000	0.000
51	A	51	TYR	0	-0.048	-0.049	32.616	0.002	0.002	0.000	0.000	0.000	0.000
52	A	52	MET	0	-0.033	-0.013	26.777	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.081	0.035	29.720	0.005	0.005	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.929	0.956	27.305	0.039	0.039	0.000	0.000	0.000	0.000
55	A	55	PHE	0	-0.022	-0.020	22.961	0.006	0.006	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.032	0.024	23.986	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	57	TYR	0	-0.025	-0.004	26.312	0.006	0.006	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.047	-0.037	22.609	0.004	0.004	0.000	0.000	0.000	0.000
59	A	59	PRO	0	0.012	0.003	25.865	0.009	0.009	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.100	0.034	27.479	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.037	-0.014	28.151	0.001	0.001	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.000	-0.003	24.807	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.048	0.023	22.055	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.946	0.977	24.068	-0.027	-0.027	0.000	0.000	0.000	0.000
65	A	65	HIS	0	-0.051	-0.025	26.021	0.010	0.010	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.007	-0.009	20.880	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.792	0.869	17.933	-0.109	-0.109	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.041	-0.019	22.107	0.015	0.015	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.026	-0.010	21.956	0.002	0.002	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.011	0.018	16.764	-0.018	-0.018	0.000	0.000	0.000	0.000
71	A	71	THR	0	-0.040	-0.036	16.345	0.018	0.018	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.792	0.893	10.957	0.275	0.275	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.831	0.905	11.074	-0.549	-0.549	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.019	-0.021	13.736	-0.070	-0.070	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.003	-0.005	14.093	0.036	0.036	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.025	-0.005	16.129	-0.027	-0.027	0.000	0.000	0.000	0.000
77	A	77	MET	0	-0.047	-0.014	15.753	0.010	0.010	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.032	0.009	19.161	0.002	0.002	0.000	0.000	0.000	0.000
79	A	79	ASN	0	0.002	-0.005	21.197	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.749	-0.858	22.559	0.010	0.010	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.974	0.992	24.328	0.041	0.041	0.000	0.000	0.000	0.000
82	A	82	ASN	0	-0.085	-0.046	26.904	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.053	-0.036	26.031	0.001	0.001	0.000	0.000	0.000	0.000
84	A	84	THR	0	0.000	-0.008	28.153	0.002	0.002	0.000	0.000	0.000	0.000
85	A	85	PRO	0	0.035	-0.005	28.910	0.001	0.001	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.867	-0.940	29.938	0.039	0.039	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.822	-0.877	29.775	0.014	0.014	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.005	-0.004	25.444	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	89	ASN	0	0.003	0.010	28.531	0.006	0.006	0.000	0.000	0.000	0.000
90	A	90	HIS	0	0.037	0.006	30.772	0.004	0.004	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.017	-0.005	26.617	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.014	-0.003	23.015	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.047	0.043	26.303	0.005	0.005	0.000	0.000	0.000	0.000
94	A	94	PRO	0	-0.055	-0.032	28.939	0.003	0.003	0.000	0.000	0.000	0.000
95	A	95	ILE	0	-0.032	-0.022	22.629	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	96	ILE	0	0.053	0.046	24.239	0.006	0.006	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.002	0.004	23.187	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.074	-0.047	22.966	0.000	0.000	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.037	-0.012	18.639	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.753	-0.826	15.414	0.164	0.164	0.000	0.000	0.000	0.000
101	A	101	MET	0	-0.018	-0.004	10.735	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	102	ILE	0	-0.008	0.001	15.891	-0.044	-0.044	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.788	0.857	9.599	0.212	0.212	0.000	0.000	0.000	0.000
104	A	104	ILE	0	0.000	-0.007	16.250	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.016	-0.002	17.712	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	106	ILE	0	0.003	-0.021	18.233	0.010	0.010	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.816	-0.906	20.175	-0.046	-0.046	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.008	-0.007	20.797	0.011	0.011	0.000	0.000	0.000	0.000
109	A	109	GLN	0	-0.022	-0.002	22.499	0.012	0.012	0.000	0.000	0.000	0.000
110	A	110	ASN	0	-0.058	-0.033	25.051	0.005	0.005	0.000	0.000	0.000	0.000
111	A	111	ILE	0	0.037	0.020	19.547	0.006	0.006	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.788	-0.887	23.345	0.041	0.041	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.821	0.894	26.012	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.042	0.012	21.795	0.004	0.004	0.000	0.000	0.000	0.000
115	A	115	ILE	0	-0.008	0.005	21.579	0.011	0.011	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.029	-0.005	23.381	0.012	0.012	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.003	0.004	23.463	0.005	0.005	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.030	0.004	20.138	0.007	0.007	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.956	0.974	21.967	-0.091	-0.091	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.014	0.011	24.124	0.008	0.008	0.000	0.000	0.000	0.000
121	A	121	ILE	0	0.021	0.009	20.793	0.002	0.002	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.838	0.907	16.599	-0.299	-0.299	0.000	0.000	0.000	0.000
123	A	123	THR	0	-0.106	-0.048	21.995	0.010	0.010	0.000	0.000	0.000	0.000
124	A	124	MET	0	-0.073	-0.032	24.438	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	125	GLY	0	-0.011	0.000	22.122	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	126	PHE	0	-0.036	-0.003	19.264	0.010	0.010	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.737	-0.827	12.732	0.486	0.486	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.023	-0.038	15.726	-0.053	-0.053	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.028	0.015	13.448	0.039	0.039	0.000	0.000	0.000	0.000
130	A	130	PHE	0	-0.016	-0.022	13.753	-0.027	-0.027	0.000	0.000	0.000	0.000
131	A	131	ASN	0	0.011	0.002	12.550	0.002	0.002	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.024	-0.003	14.892	0.004	0.004	0.000	0.000	0.000	0.000
133	A	133	MET	0	0.001	-0.003	16.252	-0.022	-0.022	0.000	0.000	0.000	0.000
134	A	134	TYR	0	-0.010	-0.035	18.644	0.007	0.007	0.000	0.000	0.000	0.000
135	A	135	MET	0	0.072	0.048	12.618	0.003	0.003	0.000	0.000	0.000	0.000
136	A	136	SER	0	-0.042	-0.027	17.645	0.005	0.005	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.954	0.974	20.153	0.065	0.065	0.000	0.000	0.000	0.000
138	A	138	TRP	0	-0.037	-0.017	14.583	0.007	0.007	0.000	0.000	0.000	0.000
139	A	139	ALA	0	0.005	0.005	21.350	0.009	0.009	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.913	-0.941	22.715	-0.040	-0.040	0.000	0.000	0.000	0.000
141	A	141	MET	0	-0.077	-0.027	24.484	0.002	0.002	0.000	0.000	0.000	0.000
142	A	142	ASN	0	-0.005	-0.023	25.818	0.008	0.008	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.049	0.030	27.035	0.002	0.002	0.000	0.000	0.000	0.000
144	A	144	PHE	0	-0.010	-0.005	18.957	0.008	0.008	0.000	0.000	0.000	0.000
145	A	145	LEU	0	0.058	0.022	18.549	0.009	0.009	0.000	0.000	0.000	0.000
146	A	146	SER	0	0.012	0.002	21.202	0.010	0.010	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.816	0.890	23.423	-0.011	-0.011	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.010	0.001	16.845	0.007	0.007	0.000	0.000	0.000	0.000
149	A	149	LYS	1	1.030	1.025	19.370	-0.096	-0.096	0.000	0.000	0.000	0.000
150	A	150	ALA	0	-0.074	-0.035	21.257	0.018	0.018	0.000	0.000	0.000	0.000
151	A	151	ILE	0	0.014	0.004	15.620	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.825	-0.906	17.228	0.230	0.230	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.882	0.935	17.389	-0.197	-0.197	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.054	-0.020	18.884	0.002	0.002	0.000	0.000	0.000	0.000
155	A	155	ALA	0	-0.020	-0.004	14.573	0.009	0.009	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.765	-0.851	12.244	0.413	0.413	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.018	-0.011	7.658	0.089	0.089	0.000	0.000	0.000	0.000
158	A	158	PHE	0	-0.003	0.018	10.453	-0.059	-0.059	0.000	0.000	0.000	0.000
159	A	159	CYS	0	-0.052	-0.027	9.934	-0.056	-0.056	0.000	0.000	0.000	0.000
160	A	160	MET	0	-0.002	-0.008	9.866	0.039	0.039	0.000	0.000	0.000	0.000
161	A	161	VAL	0	0.017	0.000	11.496	-0.051	-0.051	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.758	-0.887	13.515	-0.175	-0.175	0.000	0.000	0.000	0.000
163	A	163	SER	0	-0.066	-0.047	15.225	0.003	0.003	0.000	0.000	0.000	0.000
164	A	164	PHE	0	-0.016	-0.010	18.345	0.006	0.006	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.026	0.024	17.202	0.004	0.004	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.009	-0.007	18.285	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	ILE	0	-0.102	-0.017	14.195	0.006	0.006	0.000	0.000	0.000	0.000
168	A	168	THR	0	-0.014	-0.038	16.422	-0.019	-0.019	0.000	0.000	0.000	0.000
169	A	169	PRO	0	0.072	0.019	13.789	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.954	0.977	14.245	0.097	0.097	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.815	-0.884	16.373	-0.128	-0.128	0.000	0.000	0.000	0.000
172	A	172	VAL	0	0.017	0.015	10.252	0.013	0.013	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.838	0.917	11.322	0.325	0.325	0.000	0.000	0.000	0.000
174	A	174	ASN	0	-0.040	-0.014	13.077	0.024	0.024	0.000	0.000	0.000	0.000
175	A	175	LEU	0	0.029	0.008	14.441	0.023	0.023	0.000	0.000	0.000	0.000
176	A	176	LEU	0	0.017	0.024	7.918	0.032	0.032	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.849	0.899	12.011	0.226	0.226	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.814	-0.893	14.363	0.011	0.011	0.000	0.000	0.000	0.000
179	A	179	VAL	0	0.011	0.000	12.868	0.024	0.024	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.818	0.898	7.180	-0.221	-0.221	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.805	0.899	14.415	0.036	0.036	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.099	-0.051	17.593	0.011	0.011	0.000	0.000	0.000	0.000
183	A	183	THR	0	-0.065	-0.033	14.387	0.014	0.014	0.000	0.000	0.000	0.000
184	A	184	HIS	0	-0.011	-0.017	14.451	0.017	0.017	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.062	-0.006	12.495	0.087	0.087	0.000	0.000	0.000	0.000
186	A	186	PRO	0	0.024	0.015	7.078	-0.055	-0.055	0.000	0.000	0.000	0.000
187	A	187	VAL	0	-0.016	-0.019	7.663	-0.155	-0.155	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.033	0.003	5.947	-0.103	-0.103	0.000	0.000	0.000	0.000
189	A	189	PHE	0	-0.030	-0.009	6.368	0.099	0.099	0.000	0.000	0.000	0.000
190	A	190	HIS	1	0.804	0.876	7.467	0.181	0.181	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.032	0.011	10.097	0.055	0.055	0.000	0.000	0.000	0.000
192	A	192	HIS	0	-0.095	-0.044	11.978	0.012	0.012	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.802	-0.924	15.354	-0.264	-0.264	0.000	0.000	0.000	0.000
194	A	194	ASN	0	-0.049	-0.022	17.050	0.001	0.001	0.000	0.000	0.000	0.000
195	A	195	LEU	0	0.003	0.016	19.129	0.012	0.012	0.000	0.000	0.000	0.000
196	A	196	GLN	0	-0.057	-0.021	17.310	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	197	LEU	0	0.020	0.017	15.519	-0.009	-0.009	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.059	0.040	12.390	-0.025	-0.025	0.000	0.000	0.000	0.000
199	A	199	LEU	0	0.037	0.018	8.806	-0.055	-0.055	0.000	0.000	0.000	0.000
200	A	200	ILE	0	0.034	0.018	9.483	-0.048	-0.048	0.000	0.000	0.000	0.000
201	A	201	ASN	0	-0.009	-0.009	11.036	-0.012	-0.012	0.000	0.000	0.000	0.000
202	A	202	SER	0	0.021	-0.012	6.208	-0.030	-0.030	0.000	0.000	0.000	0.000
203	A	203	ILE	0	-0.004	0.004	5.821	-0.106	-0.106	0.000	0.000	0.000	0.000
204	A	204	THR	0	-0.048	-0.029	7.216	-0.029	-0.029	0.000	0.000	0.000	0.000
205	A	205	ALA	0	-0.003	-0.008	6.401	0.019	0.019	0.000	0.000	0.000	0.000
206	A	206	ILE	0	-0.013	-0.014	2.376	-1.034	-0.895	3.335	-0.452	-3.022	0.001
207	A	207	ASP	-1	-0.866	-0.923	4.400	-0.975	-0.858	-0.001	-0.005	-0.111	0.000
208	A	208	ASP	-1	-0.846	-0.906	7.081	-0.165	-0.165	0.000	0.000	0.000	0.000
209	A	209	GLY	0	-0.009	-0.006	5.746	0.199	0.199	0.000	0.000	0.000	0.000
210	A	210	ILE	0	-0.086	-0.023	3.145	-0.160	0.350	0.078	-0.105	-0.483	0.000
211	A	211	ASP	-1	-0.760	-0.861	2.814	-1.748	0.285	0.526	-0.991	-1.568	-0.010
212	A	212	PHE	0	-0.008	-0.012	2.669	-3.902	-1.410	1.804	-1.993	-2.302	-0.025
213	A	213	ILE	0	0.007	0.009	2.359	-0.560	0.145	0.872	-0.187	-1.389	0.000
214	A	214	ASP	-1	-0.740	-0.813	4.371	-0.449	-0.436	-0.001	-0.009	-0.003	0.000
215	A	215	ALA	0	-0.016	-0.016	7.979	0.005	0.005	0.000	0.000	0.000	0.000
216	A	216	THR	0	-0.037	-0.020	10.190	0.020	0.020	0.000	0.000	0.000	0.000
217	A	217	ILE	0	0.079	0.043	13.602	-0.014	-0.014	0.000	0.000	0.000	0.000
218	A	218	THR	0	-0.028	-0.023	15.628	0.037	0.037	0.000	0.000	0.000	0.000
219	A	219	GLY	0	0.000	0.000	15.329	0.015	0.015	0.000	0.000	0.000	0.000
220	A	220	MET	0	-0.089	0.008	16.310	0.015	0.015	0.000	0.000	0.000	0.000
221	A	221	GLY	0	0.048	0.014	17.647	-0.014	-0.014	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.826	0.913	19.358	0.125	0.125	0.000	0.000	0.000	0.000
223	A	223	GLY	0	0.003	-0.002	21.296	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	224	ALA	0	0.015	-0.005	20.593	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	GLY	0	-0.021	0.017	18.673	-0.010	-0.010	0.000	0.000	0.000	0.000
226	A	226	ASN	0	-0.041	-0.028	13.201	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.032	0.026	8.062	0.018	0.018	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.905	0.949	12.457	0.228	0.228	0.000	0.000	0.000	0.000
229	A	229	MET	0	0.015	0.019	8.394	-0.064	-0.064	0.000	0.000	0.000	0.000
230	A	230	GLU	-1	-0.742	-0.893	10.128	-0.339	-0.339	0.000	0.000	0.000	0.000
231	A	231	LEU	0	-0.035	-0.001	12.023	0.005	0.005	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.009	-0.006	4.562	-0.074	0.015	-0.001	-0.004	-0.085	0.000
233	A	233	LEU	0	0.027	0.008	7.018	-0.027	-0.027	0.000	0.000	0.000	0.000
234	A	234	THR	0	0.008	-0.014	8.755	0.027	0.027	0.000	0.000	0.000	0.000
235	A	235	TYR	0	-0.009	-0.008	8.250	0.035	0.035	0.000	0.000	0.000	0.000
236	A	236	LEU	0	0.015	0.000	3.426	-0.368	0.020	0.031	-0.080	-0.340	0.000
237	A	237	ASN	0	-0.049	-0.021	7.321	0.029	0.029	0.000	0.000	0.000	0.000
238	A	238	LYS	1	0.907	0.965	9.995	0.267	0.267	0.000	0.000	0.000	0.000
239	A	239	HIS	0	-0.093	-0.064	9.788	0.065	0.065	0.000	0.000	0.000	0.000
240	A	240	HIS	0	-0.029	-0.029	5.688	0.053	0.053	0.000	0.000	0.000	0.000
241	A	241	GLY	0	-0.005	0.016	7.479	-0.059	-0.059	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.021	0.005	4.641	-0.056	0.014	-0.001	-0.002	-0.067	0.000
243	A	243	ASN	0	0.024	0.007	7.915	0.071	0.071	0.000	0.000	0.000	0.000
244	A	244	VAL	0	0.007	-0.007	9.703	-0.061	-0.061	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.773	-0.861	12.170	-0.134	-0.134	0.000	0.000	0.000	0.000
246	A	246	PHE	0	0.019	-0.027	13.213	-0.009	-0.009	0.000	0.000	0.000	0.000
247	A	247	ASN	0	-0.047	-0.009	16.831	0.012	0.012	0.000	0.000	0.000	0.000
248	A	248	VAL	0	0.014	0.011	17.166	0.007	0.007	0.000	0.000	0.000	0.000
249	A	249	LEU	0	-0.013	0.000	13.131	0.000	0.000	0.000	0.000	0.000	0.000
250	A	250	GLY	0	0.035	0.013	16.699	0.005	0.005	0.000	0.000	0.000	0.000
251	A	251	ASN	0	0.011	0.007	19.871	0.016	0.016	0.000	0.000	0.000	0.000
252	A	252	ILE	0	-0.017	0.003	16.554	0.012	0.012	0.000	0.000	0.000	0.000
253	A	253	ILE	0	0.009	-0.004	16.615	0.004	0.004	0.000	0.000	0.000	0.000
254	A	254	THR	0	-0.016	-0.006	19.958	0.012	0.012	0.000	0.000	0.000	0.000
255	A	255	THR	0	-0.072	-0.034	22.349	0.013	0.013	0.000	0.000	0.000	0.000
256	A	256	PHE	0	-0.023	-0.029	20.145	0.010	0.010	0.000	0.000	0.000	0.000
257	A	257	THR	0	0.007	0.002	23.052	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	258	PRO	0	0.024	0.022	24.956	0.004	0.004	0.000	0.000	0.000	0.000
259	A	259	LEU	0	-0.048	-0.030	24.811	0.005	0.005	0.000	0.000	0.000	0.000
260	A	260	LEU	0	0.034	0.024	22.073	0.004	0.004	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.889	-0.951	25.275	-0.091	-0.091	0.000	0.000	0.000	0.000
262	A	262	LYS	1	0.875	0.956	28.599	0.072	0.072	0.000	0.000	0.000	0.000
263	A	263	TYR	0	-0.104	-0.087	26.575	0.007	0.007	0.000	0.000	0.000	0.000
264	A	264	GLN	0	-0.084	-0.020	25.888	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	265	TRP	0	-0.007	0.022	20.124	0.012	0.012	0.000	0.000	0.000	0.000
266	A	266	GLY	0	0.048	0.018	21.379	-0.007	-0.007	0.000	0.000	0.000	0.000
267	A	267	THR	0	-0.062	-0.059	21.533	0.015	0.015	0.000	0.000	0.000	0.000
268	A	268	ASN	0	0.040	0.015	23.354	0.007	0.007	0.000	0.000	0.000	0.000
269	A	269	LEU	0	0.068	0.033	26.676	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	270	PRO	0	0.025	-0.003	28.785	0.000	0.000	0.000	0.000	0.000	0.000
271	A	271	TYR	0	0.005	0.020	23.854	0.003	0.003	0.000	0.000	0.000	0.000
272	A	272	MET	0	0.000	0.010	24.128	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	273	LEU	0	-0.019	-0.007	25.203	0.000	0.000	0.000	0.000	0.000	0.000
274	A	274	SER	0	0.051	0.019	24.393	0.001	0.001	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.021	0.027	22.336	0.001	0.001	0.000	0.000	0.000	0.000
276	A	276	ALA	0	-0.029	-0.019	22.759	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.084	-0.045	24.467	0.007	0.007	0.000	0.000	0.000	0.000
278	A	278	ASN	0	-0.024	-0.003	22.135	0.002	0.002	0.000	0.000	0.000	0.000
279	A	279	ILE	0	0.041	0.034	24.663	0.007	0.007	0.000	0.000	0.000	0.000
280	A	280	PRO	0	-0.013	-0.008	24.652	-0.009	-0.009	0.000	0.000	0.000	0.000
281	A	281	GLN	0	0.098	0.026	21.239	0.004	0.004	0.000	0.000	0.000	0.000
282	A	282	LYS	1	0.780	0.872	25.995	0.059	0.059	0.000	0.000	0.000	0.000
283	A	283	GLU	-1	-0.885	-0.934	28.493	-0.051	-0.051	0.000	0.000	0.000	0.000
284	A	284	VAL	0	0.035	0.006	29.012	0.003	0.003	0.000	0.000	0.000	0.000
285	A	285	MET	0	0.004	0.003	29.301	0.001	0.001	0.000	0.000	0.000	0.000
286	A	286	ASP	-1	-0.800	-0.876	31.252	-0.054	-0.054	0.000	0.000	0.000	0.000
287	A	287	TRP	0	0.009	-0.018	32.609	0.002	0.002	0.000	0.000	0.000	0.000
288	A	288	VAL	0	-0.025	0.006	32.954	0.002	0.002	0.000	0.000	0.000	0.000
289	A	289	THR	0	-0.017	0.014	34.794	0.001	0.001	0.000	0.000	0.000	0.000
290	A	290	ASN	0	-0.065	-0.060	37.406	0.004	0.004	0.000	0.000	0.000	0.000
291	A	291	ARG	1	0.847	0.928	39.720	0.040	0.040	0.000	0.000	0.000	0.000
292	A	292	VAL	0	0.022	0.009	41.923	0.001	0.001	0.000	0.000	0.000	0.000
293	A	293	TYR	0	-0.003	0.027	36.687	0.001	0.001	0.000	0.000	0.000	0.000
294	A	294	SER	0	0.054	0.032	38.445	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	295	PHE	0	0.120	0.017	32.559	0.001	0.001	0.000	0.000	0.000	0.000
296	A	296	ASN	0	0.013	-0.005	35.879	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	297	SER	0	-0.054	-0.032	38.217	0.002	0.002	0.000	0.000	0.000	0.000
298	A	298	ILE	0	0.001	0.014	32.618	0.001	0.001	0.000	0.000	0.000	0.000
299	A	299	ILE	0	0.039	0.018	32.583	0.000	0.000	0.000	0.000	0.000	0.000
300	A	300	ARG	1	0.909	0.975	34.973	0.042	0.042	0.000	0.000	0.000	0.000
301	A	301	ALA	0	-0.053	-0.016	36.461	0.002	0.002	0.000	0.000	0.000	0.000
302	A	302	LEU	0	-0.027	-0.009	31.012	0.002	0.002	0.000	0.000	0.000	0.000

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