FMO DATABASE

FMODB ID: VKKN1

Calculation Name: 4LSW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4LSW

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-27

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	318
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4258012.074104
FMO2-HF: Nuclear repulsion	4137836.000896
FMO2-HF: Total energy	-120176.073208
FMO2-MP2: Total energy	-120528.280975

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:MET)

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

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.
-4.369	-1.54	1.206	-0.845	-3.189	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : 0.006

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].
3	A	3	LYS	1	0.861	0.933	2.268	-2.768	-0.043	1.207	-0.834	-3.097
4	A	4	PRO	0	-0.005	0.007	4.871	-0.006	0.098	-0.001	-0.011	-0.092
5	A	5	GLU	-1	-0.783	-0.865	8.648	-0.165	-0.165	0.000	0.000	0.000
6	A	6	ILE	0	-0.015	0.002	11.067	-0.013	-0.013	0.000	0.000	0.000
7	A	7	LEU	0	0.011	0.007	13.766	0.020	0.020	0.000	0.000	0.000
8	A	8	GLN	0	-0.029	-0.025	16.624	-0.017	-0.017	0.000	0.000	0.000
9	A	9	LEU	0	-0.017	-0.025	18.414	0.011	0.011	0.000	0.000	0.000
10	A	10	GLY	0	0.016	0.001	21.835	0.010	0.010	0.000	0.000	0.000
11	A	11	PRO	0	-0.006	0.022	21.414	-0.010	-0.010	0.000	0.000	0.000
12	A	12	TYR	0	-0.004	-0.022	18.173	0.001	0.001	0.000	0.000	0.000
13	A	13	PRO	0	0.011	0.002	21.356	0.003	0.003	0.000	0.000	0.000
14	A	14	ALA	0	0.068	0.031	19.415	-0.011	-0.011	0.000	0.000	0.000
15	A	15	TRP	0	0.012	-0.006	18.129	-0.008	-0.008	0.000	0.000	0.000
16	A	16	ASP	-1	-0.820	-0.908	17.386	-0.168	-0.168	0.000	0.000	0.000
17	A	17	GLN	0	-0.038	-0.028	14.727	-0.011	-0.011	0.000	0.000	0.000
18	A	18	GLU	-1	-0.903	-0.953	13.976	-0.188	-0.188	0.000	0.000	0.000
19	A	19	PRO	0	-0.029	-0.020	11.894	-0.050	-0.050	0.000	0.000	0.000
20	A	20	LEU	0	-0.009	0.002	10.761	-0.077	-0.077	0.000	0.000	0.000
21	A	21	ASP	-1	-0.760	-0.871	10.083	-0.251	-0.251	0.000	0.000	0.000
22	A	22	ALA	0	-0.031	-0.001	7.898	-0.041	-0.041	0.000	0.000	0.000
23	A	23	ALA	0	-0.018	-0.001	5.935	-0.386	-0.386	0.000	0.000	0.000
24	A	24	PHE	0	-0.024	-0.024	6.097	-0.172	-0.172	0.000	0.000	0.000
25	A	25	THR	0	-0.047	-0.030	7.264	0.092	0.092	0.000	0.000	0.000
26	A	26	VAL	0	-0.013	-0.003	8.918	-0.013	-0.013	0.000	0.000	0.000
27	A	27	HIS	0	-0.009	-0.010	12.380	0.033	0.033	0.000	0.000	0.000
28	A	28	ARG	1	0.815	0.876	15.322	0.113	0.113	0.000	0.000	0.000
29	A	29	LEU	0	0.054	0.012	18.429	0.010	0.010	0.000	0.000	0.000
30	A	30	PHE	0	-0.071	-0.036	19.577	0.008	0.008	0.000	0.000	0.000
31	A	31	GLU	-1	-0.873	-0.931	19.820	-0.083	-0.083	0.000	0.000	0.000
32	A	32	ALA	0	-0.054	-0.015	22.310	0.005	0.005	0.000	0.000	0.000
33	A	33	ASP	-1	-0.921	-0.954	23.669	-0.045	-0.045	0.000	0.000	0.000
34	A	34	ASP	-1	-0.855	-0.929	25.853	-0.049	-0.049	0.000	0.000	0.000
35	A	35	ARG	1	0.961	0.973	25.395	0.071	0.071	0.000	0.000	0.000
36	A	36	ALA	0	0.008	-0.004	24.921	-0.005	-0.005	0.000	0.000	0.000
37	A	37	ALA	0	0.028	0.016	24.812	-0.004	-0.004	0.000	0.000	0.000
38	A	38	MET	0	-0.009	0.015	18.795	-0.006	-0.006	0.000	0.000	0.000
39	A	39	LEU	0	-0.019	-0.024	20.384	-0.008	-0.008	0.000	0.000	0.000
40	A	40	ALA	0	-0.010	0.002	21.675	-0.008	-0.008	0.000	0.000	0.000
41	A	41	ASN	0	-0.058	-0.023	18.675	-0.005	-0.005	0.000	0.000	0.000
42	A	42	VAL	0	-0.029	-0.025	15.647	-0.009	-0.009	0.000	0.000	0.000
43	A	43	GLY	0	0.056	0.040	16.951	-0.019	-0.019	0.000	0.000	0.000
44	A	44	ASP	-1	-0.908	-0.964	17.799	-0.143	-0.143	0.000	0.000	0.000
45	A	45	ARG	1	0.806	0.893	10.942	0.209	0.209	0.000	0.000	0.000
46	A	46	ILE	0	-0.069	-0.018	13.953	-0.030	-0.030	0.000	0.000	0.000
47	A	47	ARG	1	0.877	0.916	10.055	0.394	0.394	0.000	0.000	0.000
48	A	48	ALA	0	0.030	0.012	15.073	0.010	0.010	0.000	0.000	0.000
49	A	49	ILE	0	-0.008	0.002	16.426	0.003	0.003	0.000	0.000	0.000
50	A	50	ALA	0	-0.005	0.011	16.934	-0.003	-0.003	0.000	0.000	0.000
51	A	51	THR	0	0.032	-0.025	18.972	0.010	0.010	0.000	0.000	0.000
52	A	52	ARG	1	0.800	0.880	22.562	0.082	0.082	0.000	0.000	0.000
53	A	53	GLY	0	0.014	0.011	25.589	0.002	0.002	0.000	0.000	0.000
54	A	54	GLU	-1	-0.822	-0.890	28.740	-0.076	-0.076	0.000	0.000	0.000
55	A	55	LEU	0	-0.029	-0.008	25.239	0.003	0.003	0.000	0.000	0.000
56	A	56	GLY	0	0.013	0.024	27.657	0.002	0.002	0.000	0.000	0.000
57	A	57	ALA	0	0.044	0.006	24.928	-0.007	-0.007	0.000	0.000	0.000
58	A	58	SER	0	0.007	0.011	26.871	0.001	0.001	0.000	0.000	0.000
59	A	59	ARG	1	0.850	0.893	28.161	0.058	0.058	0.000	0.000	0.000
60	A	60	ALA	0	0.021	0.017	29.122	-0.003	-0.003	0.000	0.000	0.000
61	A	61	LEU	0	-0.057	-0.024	23.119	-0.001	-0.001	0.000	0.000	0.000
62	A	62	ILE	0	0.030	0.000	24.592	-0.006	-0.006	0.000	0.000	0.000
63	A	63	GLU	-1	-0.935	-0.981	24.807	-0.073	-0.073	0.000	0.000	0.000
64	A	64	ALA	0	-0.051	-0.013	24.387	-0.001	-0.001	0.000	0.000	0.000
65	A	65	CYS	0	-0.078	-0.028	20.258	-0.006	-0.006	0.000	0.000	0.000
66	A	66	PRO	0	0.025	0.018	20.727	-0.004	-0.004	0.000	0.000	0.000
67	A	67	ASN	0	-0.058	-0.039	16.988	0.010	0.010	0.000	0.000	0.000
68	A	68	LEU	0	-0.052	-0.013	17.945	-0.020	-0.020	0.000	0.000	0.000
69	A	69	GLU	-1	-0.779	-0.854	14.980	-0.280	-0.280	0.000	0.000	0.000
70	A	70	LEU	0	-0.036	-0.016	17.167	0.014	0.014	0.000	0.000	0.000
71	A	71	ILE	0	-0.014	-0.002	19.429	-0.006	-0.006	0.000	0.000	0.000
72	A	72	SER	0	0.011	0.003	18.906	0.001	0.001	0.000	0.000	0.000
73	A	73	VAL	0	-0.032	-0.021	20.961	-0.001	-0.001	0.000	0.000	0.000
74	A	74	TYR	0	0.001	0.005	22.023	0.004	0.004	0.000	0.000	0.000
75	A	75	GLY	0	0.047	-0.001	24.001	0.008	0.008	0.000	0.000	0.000
76	A	76	VAL	0	-0.029	-0.013	27.549	-0.002	-0.002	0.000	0.000	0.000
77	A	77	GLY	0	0.024	0.017	30.300	0.000	0.000	0.000	0.000	0.000
78	A	78	TYR	0	0.040	-0.007	28.580	-0.004	-0.004	0.000	0.000	0.000
79	A	79	ASP	-1	-0.922	-0.961	30.181	-0.064	-0.064	0.000	0.000	0.000
80	A	80	ALA	0	0.051	0.045	30.680	0.001	0.001	0.000	0.000	0.000
81	A	81	VAL	0	-0.035	-0.010	26.763	-0.003	-0.003	0.000	0.000	0.000
82	A	82	ASP	-1	-0.790	-0.893	29.279	-0.061	-0.061	0.000	0.000	0.000
83	A	83	LEU	0	0.047	0.001	30.114	-0.003	-0.003	0.000	0.000	0.000
84	A	84	ALA	0	-0.025	-0.002	31.438	-0.001	-0.001	0.000	0.000	0.000
85	A	85	ALA	0	0.010	0.004	29.794	0.000	0.000	0.000	0.000	0.000
86	A	86	CYS	0	-0.025	-0.018	27.302	-0.005	-0.005	0.000	0.000	0.000
87	A	87	ARG	1	0.901	0.949	27.866	0.064	0.064	0.000	0.000	0.000
88	A	88	GLU	-1	-0.850	-0.887	30.281	-0.063	-0.063	0.000	0.000	0.000
89	A	89	ARG	1	0.830	0.902	25.664	0.083	0.083	0.000	0.000	0.000
90	A	90	GLY	0	-0.007	0.027	25.133	-0.006	-0.006	0.000	0.000	0.000
91	A	91	ILE	0	-0.033	-0.002	22.726	-0.006	-0.006	0.000	0.000	0.000
92	A	92	GLN	0	-0.026	-0.013	21.630	0.012	0.012	0.000	0.000	0.000
93	A	93	VAL	0	0.007	-0.003	23.211	-0.007	-0.007	0.000	0.000	0.000
94	A	94	THR	0	0.041	0.028	21.259	0.004	0.004	0.000	0.000	0.000
95	A	95	ASN	0	-0.001	-0.007	24.135	-0.002	-0.002	0.000	0.000	0.000
96	A	96	THR	0	0.008	-0.003	23.377	-0.006	-0.006	0.000	0.000	0.000
97	A	97	PRO	0	-0.027	0.007	26.162	0.006	0.006	0.000	0.000	0.000
98	A	98	ASP	-1	-0.764	-0.854	28.962	-0.068	-0.068	0.000	0.000	0.000
99	A	99	VAL	0	-0.006	-0.015	26.577	0.004	0.004	0.000	0.000	0.000
100	A	100	LEU	0	0.038	0.021	29.930	0.001	0.001	0.000	0.000	0.000
101	A	101	THR	0	-0.071	-0.033	32.254	0.004	0.004	0.000	0.000	0.000
102	A	102	GLY	0	0.014	0.004	35.267	0.003	0.003	0.000	0.000	0.000
103	A	103	ASP	-1	-0.730	-0.807	33.541	-0.058	-0.058	0.000	0.000	0.000
104	A	104	VAL	0	-0.018	-0.011	35.415	0.002	0.002	0.000	0.000	0.000
105	A	105	ALA	0	-0.008	-0.010	37.945	0.003	0.003	0.000	0.000	0.000
106	A	106	ASP	-1	-0.833	-0.902	39.370	-0.041	-0.041	0.000	0.000	0.000
107	A	107	LEU	0	-0.014	0.016	39.496	0.002	0.002	0.000	0.000	0.000
108	A	108	GLY	0	0.063	0.021	41.663	0.002	0.002	0.000	0.000	0.000
109	A	109	VAL	0	-0.003	-0.011	44.094	0.002	0.002	0.000	0.000	0.000
110	A	110	ALA	0	-0.003	0.002	44.144	0.002	0.002	0.000	0.000	0.000
111	A	111	MET	0	-0.030	-0.002	44.052	0.001	0.001	0.000	0.000	0.000
112	A	112	MET	0	0.016	0.029	47.134	0.002	0.002	0.000	0.000	0.000
113	A	113	LEU	0	-0.054	-0.023	48.476	0.002	0.002	0.000	0.000	0.000
114	A	114	ALA	0	-0.003	-0.011	48.706	0.001	0.001	0.000	0.000	0.000
115	A	115	GLN	0	0.062	0.034	50.730	0.001	0.001	0.000	0.000	0.000
116	A	116	SER	0	-0.017	-0.005	52.748	0.001	0.001	0.000	0.000	0.000
117	A	117	ARG	1	0.887	0.922	54.311	0.024	0.024	0.000	0.000	0.000
118	A	118	GLY	0	0.021	0.022	55.194	0.001	0.001	0.000	0.000	0.000
119	A	119	ILE	0	0.044	0.021	50.291	0.001	0.001	0.000	0.000	0.000
120	A	120	ILE	0	0.052	0.031	48.306	0.000	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.040	0.014	51.993	0.000	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.005	-0.001	55.107	0.001	0.001	0.000	0.000	0.000
123	A	123	GLU	-1	-0.801	-0.859	50.210	-0.026	-0.026	0.000	0.000	0.000
124	A	124	THR	0	0.029	0.014	53.547	0.000	0.000	0.000	0.000	0.000
125	A	125	TRP	0	-0.033	0.000	55.093	0.000	0.000	0.000	0.000	0.000
126	A	126	ALA	0	-0.005	-0.007	56.112	0.001	0.001	0.000	0.000	0.000
127	A	127	ARG	1	0.787	0.854	49.756	0.027	0.027	0.000	0.000	0.000
128	A	128	SER	0	-0.067	-0.060	55.682	0.001	0.001	0.000	0.000	0.000
129	A	129	GLY	0	0.036	0.024	58.104	0.001	0.001	0.000	0.000	0.000
130	A	130	LYS	1	0.858	0.909	60.711	0.019	0.019	0.000	0.000	0.000
131	A	131	TRP	0	-0.048	-0.012	59.050	0.000	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.028	-0.016	63.072	0.000	0.000	0.000	0.000	0.000
133	A	133	ALA	0	-0.026	-0.008	65.182	0.001	0.001	0.000	0.000	0.000
134	A	134	GLU	-1	-0.884	-0.924	65.557	-0.017	-0.017	0.000	0.000	0.000
135	A	135	GLY	0	0.038	0.025	66.359	0.001	0.001	0.000	0.000	0.000
136	A	136	LEU	0	-0.037	-0.026	65.053	-0.001	-0.001	0.000	0.000	0.000
137	A	137	TYR	0	-0.035	-0.021	56.824	0.000	0.000	0.000	0.000	0.000
138	A	138	PRO	0	0.011	-0.006	62.205	0.000	0.000	0.000	0.000	0.000
139	A	139	LEU	0	0.019	0.007	62.381	-0.001	-0.001	0.000	0.000	0.000
140	A	140	LYS	1	0.891	0.967	58.608	0.021	0.021	0.000	0.000	0.000
141	A	141	ARG	1	0.804	0.873	59.373	0.020	0.020	0.000	0.000	0.000
142	A	142	ARG	1	0.923	0.972	58.390	0.018	0.018	0.000	0.000	0.000
143	A	143	VAL	0	0.068	0.031	53.139	0.000	0.000	0.000	0.000	0.000
144	A	144	PHE	0	0.032	0.001	56.205	0.000	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.013	0.011	57.110	0.001	0.001	0.000	0.000	0.000
146	A	146	ARG	1	0.774	0.905	58.140	0.022	0.022	0.000	0.000	0.000
147	A	147	ARG	1	0.866	0.928	57.757	0.020	0.020	0.000	0.000	0.000
148	A	148	ALA	0	0.015	0.006	52.528	0.000	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.043	0.031	53.193	0.000	0.000	0.000	0.000	0.000
150	A	150	VAL	0	-0.033	-0.026	46.754	-0.001	-0.001	0.000	0.000	0.000
151	A	151	LEU	0	0.012	0.007	48.555	0.001	0.001	0.000	0.000	0.000
152	A	152	GLY	0	0.043	0.023	45.329	-0.002	-0.002	0.000	0.000	0.000
153	A	153	LEU	0	-0.014	-0.005	45.195	-0.001	-0.001	0.000	0.000	0.000
154	A	154	GLY	0	0.054	0.039	41.270	0.000	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.838	0.866	33.115	0.061	0.061	0.000	0.000	0.000
156	A	156	ILE	0	0.051	0.015	36.810	0.001	0.001	0.000	0.000	0.000
157	A	157	GLY	0	0.065	0.036	40.118	0.001	0.001	0.000	0.000	0.000
158	A	158	PHE	0	-0.011	-0.007	41.483	0.002	0.002	0.000	0.000	0.000
159	A	159	GLU	-1	-0.784	-0.865	38.893	-0.042	-0.042	0.000	0.000	0.000
160	A	160	VAL	0	0.005	0.006	42.344	0.001	0.001	0.000	0.000	0.000
161	A	161	ALA	0	0.034	0.019	44.787	0.001	0.001	0.000	0.000	0.000
162	A	162	ARG	1	0.858	0.911	40.939	0.040	0.040	0.000	0.000	0.000
163	A	163	ARG	1	0.738	0.838	39.631	0.043	0.043	0.000	0.000	0.000
164	A	164	LEU	0	-0.015	-0.015	46.792	0.001	0.001	0.000	0.000	0.000
165	A	165	ALA	0	0.013	0.003	49.858	0.001	0.001	0.000	0.000	0.000
166	A	166	GLY	0	0.001	0.019	50.140	0.001	0.001	0.000	0.000	0.000
167	A	167	PHE	0	-0.075	-0.037	48.813	0.001	0.001	0.000	0.000	0.000
168	A	168	ASP	-1	-0.901	-0.957	53.640	-0.021	-0.021	0.000	0.000	0.000
169	A	169	MET	0	-0.103	-0.039	53.636	0.000	0.000	0.000	0.000	0.000
170	A	170	GLN	0	-0.040	-0.025	55.870	0.000	0.000	0.000	0.000	0.000
171	A	171	ILE	0	-0.004	0.005	51.145	0.000	0.000	0.000	0.000	0.000
172	A	172	SER	0	0.013	0.009	54.325	0.000	0.000	0.000	0.000	0.000
173	A	173	TYR	0	0.038	0.008	49.722	-0.001	-0.001	0.000	0.000	0.000
174	A	174	SER	0	-0.014	-0.008	50.840	0.001	0.001	0.000	0.000	0.000
175	A	175	ASP	-1	-0.795	-0.899	46.029	-0.038	-0.038	0.000	0.000	0.000
176	A	176	ILE	0	-0.025	-0.017	46.488	0.001	0.001	0.000	0.000	0.000
177	A	177	ALA	0	-0.008	-0.008	49.002	0.001	0.001	0.000	0.000	0.000
178	A	178	PRO	0	0.015	0.014	49.551	-0.001	-0.001	0.000	0.000	0.000
179	A	179	LYS	1	0.849	0.929	44.644	0.035	0.035	0.000	0.000	0.000
180	A	180	SER	0	-0.005	-0.012	46.063	0.001	0.001	0.000	0.000	0.000
181	A	181	TYR	0	-0.063	-0.058	43.243	0.001	0.001	0.000	0.000	0.000
182	A	182	ALA	0	-0.015	-0.011	47.113	-0.001	-0.001	0.000	0.000	0.000
183	A	183	PRO	0	-0.024	-0.001	49.926	0.001	0.001	0.000	0.000	0.000
184	A	184	ASP	-1	-0.901	-0.942	52.727	-0.023	-0.023	0.000	0.000	0.000
185	A	185	TRP	0	-0.048	-0.028	47.277	-0.001	-0.001	0.000	0.000	0.000
186	A	186	THR	0	0.007	-0.001	54.171	0.000	0.000	0.000	0.000	0.000
187	A	187	PHE	0	-0.015	-0.005	51.651	-0.001	-0.001	0.000	0.000	0.000
188	A	188	VAL	0	0.009	0.003	54.521	0.001	0.001	0.000	0.000	0.000
189	A	189	GLU	-1	-0.798	-0.888	54.508	-0.026	-0.026	0.000	0.000	0.000
190	A	190	ASP	-1	-0.863	-0.892	54.511	-0.024	-0.024	0.000	0.000	0.000
191	A	191	ALA	0	0.074	0.015	52.777	0.000	0.000	0.000	0.000	0.000
192	A	192	VAL	0	0.001	0.011	54.726	0.000	0.000	0.000	0.000	0.000
193	A	193	THR	0	-0.066	-0.069	58.259	0.001	0.001	0.000	0.000	0.000
194	A	194	LEU	0	-0.066	-0.024	52.301	0.000	0.000	0.000	0.000	0.000
195	A	195	ALA	0	-0.016	-0.018	56.074	0.000	0.000	0.000	0.000	0.000
196	A	196	ARG	1	0.831	0.902	57.352	0.020	0.020	0.000	0.000	0.000
197	A	197	ASP	-1	-0.864	-0.893	60.098	-0.019	-0.019	0.000	0.000	0.000
198	A	198	VAL	0	-0.065	-0.043	55.381	0.000	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.769	-0.854	57.923	-0.021	-0.021	0.000	0.000	0.000
200	A	200	PHE	0	-0.018	-0.024	52.948	0.000	0.000	0.000	0.000	0.000
201	A	201	LEU	0	0.032	0.023	51.532	0.000	0.000	0.000	0.000	0.000
202	A	202	PHE	0	0.007	-0.008	46.481	-0.001	-0.001	0.000	0.000	0.000
203	A	203	VAL	0	0.012	0.002	45.661	0.000	0.000	0.000	0.000	0.000
204	A	204	THR	0	-0.042	-0.031	42.904	-0.001	-0.001	0.000	0.000	0.000
205	A	205	LEU	0	-0.017	0.008	43.122	-0.001	-0.001	0.000	0.000	0.000
206	A	206	ALA	0	0.012	-0.002	38.138	-0.001	-0.001	0.000	0.000	0.000
207	A	207	ALA	0	-0.010	-0.011	38.677	-0.003	-0.003	0.000	0.000	0.000
208	A	208	SER	0	0.012	-0.005	40.644	0.001	0.001	0.000	0.000	0.000
209	A	209	ALA	0	-0.003	0.015	43.278	0.000	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.045	0.027	46.531	0.000	0.000	0.000	0.000	0.000
211	A	211	THR	0	0.062	0.004	49.195	0.000	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.825	0.912	52.472	0.027	0.027	0.000	0.000	0.000
213	A	213	HIS	0	-0.029	-0.028	49.449	0.000	0.000	0.000	0.000	0.000
214	A	214	ILE	0	0.000	0.011	49.219	-0.001	-0.001	0.000	0.000	0.000
215	A	215	VAL	0	-0.004	0.000	49.857	0.001	0.001	0.000	0.000	0.000
216	A	216	GLY	0	0.085	0.037	52.049	0.000	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.919	0.935	54.759	0.021	0.021	0.000	0.000	0.000
218	A	218	ASP	-1	-0.895	-0.943	58.221	-0.022	-0.022	0.000	0.000	0.000
219	A	219	VAL	0	-0.043	-0.019	53.851	0.000	0.000	0.000	0.000	0.000
220	A	220	ILE	0	0.000	-0.005	53.683	0.000	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.824	-0.895	57.167	-0.020	-0.020	0.000	0.000	0.000
222	A	222	ALA	0	-0.056	-0.023	59.507	0.001	0.001	0.000	0.000	0.000
223	A	223	LEU	0	-0.036	-0.003	54.681	0.000	0.000	0.000	0.000	0.000
224	A	224	GLY	0	0.048	0.037	58.766	0.000	0.000	0.000	0.000	0.000
225	A	225	PRO	0	0.026	-0.002	60.539	-0.001	-0.001	0.000	0.000	0.000
226	A	226	GLU	-1	-0.869	-0.902	61.580	-0.019	-0.019	0.000	0.000	0.000
227	A	227	GLY	0	-0.006	0.020	58.589	0.000	0.000	0.000	0.000	0.000
228	A	228	MET	0	-0.093	-0.039	52.694	-0.001	-0.001	0.000	0.000	0.000
229	A	229	LEU	0	0.036	0.022	50.414	0.000	0.000	0.000	0.000	0.000
230	A	230	ILE	0	-0.037	-0.021	46.334	0.000	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.035	0.014	44.360	-0.001	-0.001	0.000	0.000	0.000
232	A	232	ILE	0	0.015	0.005	40.900	0.000	0.000	0.000	0.000	0.000
233	A	233	SER	0	-0.084	-0.040	40.031	-0.003	-0.003	0.000	0.000	0.000
234	A	234	ARG	1	0.931	0.960	37.435	0.049	0.049	0.000	0.000	0.000
235	A	235	ALA	0	0.080	0.039	40.965	0.002	0.002	0.000	0.000	0.000
236	A	236	SER	0	0.053	0.029	42.145	0.001	0.001	0.000	0.000	0.000
237	A	237	ASN	0	-0.076	-0.038	43.619	0.002	0.002	0.000	0.000	0.000
238	A	238	ILE	0	-0.025	-0.019	46.492	0.001	0.001	0.000	0.000	0.000
239	A	239	ASP	-1	-0.846	-0.904	48.824	-0.028	-0.028	0.000	0.000	0.000
240	A	240	GLU	-1	-0.783	-0.923	46.601	-0.033	-0.033	0.000	0.000	0.000
241	A	241	GLU	-1	-0.788	-0.848	51.205	-0.025	-0.025	0.000	0.000	0.000
242	A	242	ALA	0	-0.056	-0.026	54.467	0.001	0.001	0.000	0.000	0.000
243	A	243	LEU	0	-0.028	-0.016	50.710	0.001	0.001	0.000	0.000	0.000
244	A	244	ILE	0	-0.001	-0.003	51.711	0.001	0.001	0.000	0.000	0.000
245	A	245	ALA	0	0.001	0.001	55.530	0.001	0.001	0.000	0.000	0.000
246	A	246	ALA	0	-0.006	-0.010	57.815	0.001	0.001	0.000	0.000	0.000
247	A	247	LEU	0	-0.039	-0.021	53.785	0.001	0.001	0.000	0.000	0.000
248	A	248	ALA	0	-0.008	-0.008	58.357	0.001	0.001	0.000	0.000	0.000
249	A	249	ASP	-1	-0.858	-0.903	60.613	-0.019	-0.019	0.000	0.000	0.000
250	A	250	GLY	0	-0.033	-0.005	62.028	0.001	0.001	0.000	0.000	0.000
251	A	251	ARG	1	0.697	0.814	60.550	0.021	0.021	0.000	0.000	0.000
252	A	252	LEU	0	-0.025	0.000	54.784	0.000	0.000	0.000	0.000	0.000
253	A	253	GLY	0	0.032	0.031	59.381	0.000	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.064	-0.046	55.090	0.000	0.000	0.000	0.000	0.000
255	A	255	ALA	0	0.029	0.016	51.205	0.000	0.000	0.000	0.000	0.000
256	A	256	ALA	0	-0.015	-0.001	48.188	0.000	0.000	0.000	0.000	0.000
257	A	257	LEU	0	0.001	0.003	46.023	-0.001	-0.001	0.000	0.000	0.000
258	A	258	ASP	-1	-0.770	-0.903	39.306	-0.047	-0.047	0.000	0.000	0.000
259	A	259	VAL	0	-0.087	-0.027	39.864	-0.002	-0.002	0.000	0.000	0.000
260	A	260	PHE	0	-0.011	-0.017	41.585	0.002	0.002	0.000	0.000	0.000
261	A	261	GLU	-1	-0.875	-0.961	41.955	-0.042	-0.042	0.000	0.000	0.000
262	A	262	GLY	0	-0.037	-0.009	41.392	0.001	0.001	0.000	0.000	0.000
263	A	263	GLU	-1	-0.816	-0.866	37.837	-0.048	-0.048	0.000	0.000	0.000
264	A	264	PRO	0	-0.027	-0.038	37.180	-0.002	-0.002	0.000	0.000	0.000
265	A	265	ASN	0	-0.080	-0.035	39.988	0.002	0.002	0.000	0.000	0.000
266	A	266	PHE	0	0.015	0.019	42.974	0.001	0.001	0.000	0.000	0.000
267	A	267	ASP	-1	-0.744	-0.851	45.164	-0.027	-0.027	0.000	0.000	0.000
268	A	268	PRO	0	-0.030	-0.043	48.853	0.000	0.000	0.000	0.000	0.000
269	A	269	ARG	1	0.804	0.844	50.759	0.027	0.027	0.000	0.000	0.000
270	A	270	PHE	0	-0.025	-0.020	48.691	0.001	0.001	0.000	0.000	0.000
271	A	271	ARG	1	0.860	0.937	47.141	0.030	0.030	0.000	0.000	0.000
272	A	272	ASP	-1	-0.909	-0.952	52.092	-0.024	-0.024	0.000	0.000	0.000
273	A	273	LEU	0	-0.036	0.005	54.192	0.001	0.001	0.000	0.000	0.000
274	A	274	PRO	0	-0.026	-0.008	55.494	0.000	0.000	0.000	0.000	0.000
275	A	275	ASN	0	-0.083	-0.053	56.382	0.000	0.000	0.000	0.000	0.000
276	A	276	VAL	0	0.056	0.016	50.233	0.000	0.000	0.000	0.000	0.000
277	A	277	LEU	0	-0.046	-0.003	47.449	0.000	0.000	0.000	0.000	0.000
278	A	278	LEU	0	0.023	0.006	46.147	-0.001	-0.001	0.000	0.000	0.000
279	A	279	GLN	0	-0.029	-0.020	41.847	-0.001	-0.001	0.000	0.000	0.000
280	A	280	PRO	0	0.015	0.010	38.754	0.000	0.000	0.000	0.000	0.000
281	A	281	HIS	1	0.818	0.899	36.964	0.049	0.049	0.000	0.000	0.000
282	A	282	HIS	0	-0.084	-0.067	35.602	-0.005	-0.005	0.000	0.000	0.000
283	A	283	ALA	0	0.034	0.022	36.530	-0.001	-0.001	0.000	0.000	0.000
284	A	284	SER	0	0.004	0.006	32.133	0.000	0.000	0.000	0.000	0.000
285	A	285	GLY	0	-0.056	-0.028	32.037	-0.005	-0.005	0.000	0.000	0.000
286	A	286	THR	0	0.005	-0.016	32.090	0.001	0.001	0.000	0.000	0.000
287	A	287	ILE	0	-0.005	-0.028	27.672	-0.005	-0.005	0.000	0.000	0.000
288	A	288	GLU	-1	-0.934	-0.961	27.718	-0.076	-0.076	0.000	0.000	0.000
289	A	289	THR	0	0.036	-0.007	27.778	-0.007	-0.007	0.000	0.000	0.000
290	A	290	ARG	1	0.858	0.911	26.591	0.068	0.068	0.000	0.000	0.000
291	A	291	LYS	1	0.916	0.968	23.503	0.095	0.095	0.000	0.000	0.000
292	A	292	ALA	0	0.039	0.029	22.885	-0.012	-0.012	0.000	0.000	0.000
293	A	293	MET	0	-0.050	-0.026	23.823	-0.003	-0.003	0.000	0.000	0.000
294	A	294	GLY	0	0.030	0.014	21.205	-0.006	-0.006	0.000	0.000	0.000
295	A	295	GLN	0	-0.013	-0.019	17.301	-0.018	-0.018	0.000	0.000	0.000
296	A	296	LEU	0	0.021	0.030	19.159	-0.013	-0.013	0.000	0.000	0.000
297	A	297	LEU	0	-0.023	0.001	18.379	-0.005	-0.005	0.000	0.000	0.000
298	A	298	ARG	1	0.806	0.885	14.902	0.197	0.197	0.000	0.000	0.000
299	A	299	ASP	-1	-0.831	-0.903	15.390	-0.224	-0.224	0.000	0.000	0.000
300	A	300	ASN	0	-0.059	-0.044	17.097	0.002	0.002	0.000	0.000	0.000
301	A	301	LEU	0	0.026	0.023	13.781	-0.003	-0.003	0.000	0.000	0.000
302	A	302	THR	0	-0.035	-0.037	11.530	-0.046	-0.046	0.000	0.000	0.000
303	A	303	ALA	0	-0.025	-0.012	13.062	-0.012	-0.012	0.000	0.000	0.000
304	A	304	HIS	0	0.011	-0.019	14.704	0.023	0.023	0.000	0.000	0.000
305	A	305	PHE	0	-0.044	-0.027	10.365	-0.005	-0.005	0.000	0.000	0.000
306	A	306	ALA	0	-0.047	-0.008	10.915	-0.031	-0.031	0.000	0.000	0.000
307	A	307	GLY	0	-0.022	0.003	12.414	0.041	0.041	0.000	0.000	0.000
308	A	308	SER	0	-0.085	-0.036	14.994	0.035	0.035	0.000	0.000	0.000
309	A	309	PRO	0	-0.017	-0.018	17.768	-0.007	-0.007	0.000	0.000	0.000
310	A	310	LEU	0	0.039	0.023	19.103	-0.008	-0.008	0.000	0.000	0.000
311	A	311	LEU	0	-0.028	-0.008	19.618	0.012	0.012	0.000	0.000	0.000
312	A	312	THR	0	-0.052	-0.039	23.068	0.009	0.009	0.000	0.000	0.000
313	A	313	PRO	0	0.011	0.012	24.710	-0.002	-0.002	0.000	0.000	0.000
314	A	314	VAL	0	-0.069	-0.040	25.956	0.007	0.007	0.000	0.000	0.000
315	A	315	VAL	0	-0.084	-0.039	27.414	0.008	0.008	0.000	0.000	0.000
316	A	316	LEU	0	0.005	0.000	26.747	-0.006	-0.006	0.000	0.000	0.000
317	A	317	GLU	-1	-0.858	-0.919	22.294	-0.113	-0.113	0.000	0.000	0.000
318	A	318	HIS	0	0.004	0.001	26.195	0.007	0.007	0.000	0.000	0.000

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