FMO DATABASE

FMODB ID: 4LJJN

Calculation Name: 1SZW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1SZW

Chain ID: A

ChEMBL ID:

UniProt ID: Q57261

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	OptH
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	334
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5027562.638354
FMO2-HF: Nuclear repulsion	4897152.365598
FMO2-HF: Total energy	-130410.272756
FMO2-MP2: Total energy	-130794.574324

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.
-30.787	-20.857	17.471	-10.661	-16.735	-0.091

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 : -0.057 / q_NPA : -0.031

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	GLU	-1	-0.923	-0.959	2.657	-3.165	-0.206	0.643	-1.588	-2.014	-0.013
4	A	4	PHE	0	-0.026	-0.037	4.575	0.444	0.550	-0.001	-0.008	-0.096	0.000
5	A	5	ASP	-1	-0.873	-0.958	6.930	0.117	0.117	0.000	0.000	0.000	0.000
6	A	6	ASN	0	-0.040	-0.006	7.338	0.184	0.184	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.094	-0.030	5.921	0.016	0.016	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.001	-0.019	9.006	-0.028	-0.028	0.000	0.000	0.000	0.000
9	A	9	TYR	0	-0.029	0.020	12.288	0.092	0.092	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.040	-0.024	15.501	-0.024	-0.024	0.000	0.000	0.000	0.000
11	A	11	HIS	0	-0.037	-0.017	18.341	-0.031	-0.031	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.014	0.010	18.536	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.909	0.950	15.672	0.012	0.012	0.000	0.000	0.000	0.000
14	A	14	PRO	0	-0.017	0.003	18.368	-0.012	-0.012	0.000	0.000	0.000	0.000
15	A	15	GLN	0	-0.007	0.012	21.328	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.049	0.017	23.433	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.064	-0.033	22.701	0.006	0.006	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.110	0.047	23.764	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.053	-0.009	23.873	0.009	0.009	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.024	-0.002	20.323	0.004	0.004	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.886	0.936	21.476	-0.206	-0.206	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.026	0.020	25.628	0.002	0.002	0.000	0.000	0.000	0.000
23	A	23	ASN	0	0.018	0.014	27.788	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	24	PRO	0	-0.022	-0.009	29.026	0.006	0.006	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.838	-0.941	30.088	0.095	0.095	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.833	-0.873	28.986	0.092	0.092	0.000	0.000	0.000	0.000
27	A	27	PHE	0	-0.080	-0.063	22.247	0.015	0.015	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.045	0.029	28.043	0.004	0.004	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.063	-0.030	25.879	0.007	0.007	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.053	0.025	28.946	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.890	-0.960	27.706	0.167	0.167	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.800	-0.885	29.454	0.110	0.110	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.009	-0.009	29.667	0.013	0.013	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.037	-0.022	31.250	0.004	0.004	0.000	0.000	0.000	0.000
35	A	35	PHE	0	-0.086	-0.042	32.450	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.867	-0.926	36.077	0.080	0.080	0.000	0.000	0.000	0.000
37	A	37	PRO	0	-0.062	-0.043	38.895	0.000	0.000	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.831	-0.928	40.218	0.068	0.068	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.004	0.015	42.441	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.955	-0.978	44.364	0.048	0.048	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.032	-0.001	43.317	0.003	0.003	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.914	-0.968	41.233	0.061	0.061	0.000	0.000	0.000	0.000
43	A	43	HIS	0	-0.025	-0.028	37.559	0.004	0.004	0.000	0.000	0.000	0.000
44	A	44	ILE	0	0.028	0.025	40.541	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.027	-0.018	35.526	0.005	0.005	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.030	-0.006	37.374	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.873	0.956	33.130	-0.100	-0.100	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.021	-0.018	35.549	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.025	0.031	34.716	0.009	0.009	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.824	0.891	28.221	-0.147	-0.147	0.000	0.000	0.000	0.000
51	A	51	ASN	0	0.026	0.007	32.635	0.012	0.012	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.079	0.045	31.905	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	53	CYS	0	-0.035	-0.017	31.368	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	ASN	0	0.015	0.010	27.221	0.006	0.006	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.028	-0.072	27.409	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.808	0.892	28.319	-0.117	-0.117	0.000	0.000	0.000	0.000
57	A	57	PHE	0	0.024	0.018	30.107	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.097	0.052	32.743	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.009	0.004	32.335	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.929	-0.958	33.757	0.090	0.090	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.073	0.021	35.875	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.017	0.022	37.128	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.049	-0.030	37.664	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.898	0.943	37.058	-0.079	-0.079	0.000	0.000	0.000	0.000
65	A	65	PHE	0	0.002	0.018	42.102	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.013	0.004	41.019	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.901	0.965	44.370	-0.051	-0.051	0.000	0.000	0.000	0.000
68	A	68	ILE	0	0.004	0.029	40.040	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	69	HIS	0	0.050	-0.001	36.459	0.004	0.004	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.026	-0.005	34.868	0.002	0.002	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.894	0.946	33.674	-0.070	-0.070	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.931	-0.977	34.459	0.074	0.074	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.003	0.028	33.750	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.142	-0.079	30.970	0.003	0.003	0.000	0.000	0.000	0.000
75	A	75	PHE	0	0.056	0.008	26.319	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.092	0.055	25.863	0.004	0.004	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.013	-0.013	23.417	0.020	0.020	0.000	0.000	0.000	0.000
78	A	78	GLN	0	0.030	0.009	23.350	-0.019	-0.019	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.957	0.990	22.068	-0.212	-0.212	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.881	-0.954	22.652	0.188	0.188	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.941	0.958	25.630	-0.112	-0.112	0.000	0.000	0.000	0.000
82	A	82	HIS	0	0.008	-0.001	24.485	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.014	0.014	25.690	0.000	0.000	0.000	0.000	0.000	0.000
84	A	84	VAL	0	0.035	0.031	27.610	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.037	-0.014	28.055	0.009	0.009	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.886	-0.940	30.659	0.090	0.090	0.000	0.000	0.000	0.000
87	A	87	GLN	0	0.030	0.070	27.678	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	TRP	0	0.037	0.018	31.417	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.094	-0.054	31.912	0.008	0.008	0.000	0.000	0.000	0.000
90	A	90	CYS	0	0.006	0.023	34.174	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	91	ALA	0	-0.009	0.012	35.806	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.916	0.973	38.618	-0.063	-0.063	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.010	0.002	40.372	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	94	PRO	0	-0.001	-0.007	44.106	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.005	0.013	46.392	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.955	0.955	48.123	-0.042	-0.042	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.868	-0.906	50.413	0.041	0.041	0.000	0.000	0.000	0.000
98	A	98	MET	0	-0.016	0.000	45.745	0.004	0.004	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.008	0.002	45.672	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.796	-0.876	47.642	0.052	0.052	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.039	-0.045	42.087	0.001	0.001	0.000	0.000	0.000	0.000
102	A	102	SER	0	-0.051	-0.044	44.780	0.002	0.002	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.039	0.028	46.942	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	PHE	0	-0.117	-0.045	39.056	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	GLN	0	0.032	0.008	43.826	0.003	0.003	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.046	-0.037	36.935	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.912	-0.953	39.437	0.068	0.068	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.017	0.006	37.350	0.004	0.004	0.000	0.000	0.000	0.000
109	A	109	CYS	0	-0.098	-0.047	36.565	0.008	0.008	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.028	0.019	38.537	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.032	-0.010	39.348	0.005	0.005	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.002	-0.007	37.481	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.871	-0.939	39.264	0.079	0.079	0.000	0.000	0.000	0.000
114	A	114	TYR	0	0.005	-0.028	40.650	0.004	0.004	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.039	0.031	41.805	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.762	0.878	41.763	-0.053	-0.053	0.000	0.000	0.000	0.000
117	A	117	HIS	0	0.070	0.051	36.295	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.896	0.951	40.490	-0.057	-0.057	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.877	0.943	35.321	-0.075	-0.075	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.956	0.986	31.157	-0.102	-0.102	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.053	0.040	30.152	0.004	0.004	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.927	0.949	27.682	-0.108	-0.108	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.003	-0.018	23.060	0.005	0.005	0.000	0.000	0.000	0.000
124	A	124	GLY	0	-0.043	-0.027	22.598	0.002	0.002	0.000	0.000	0.000	0.000
125	A	125	ALA	0	-0.047	-0.020	23.339	0.005	0.005	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.017	0.013	25.724	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	127	LYS	1	1.001	1.014	25.872	-0.107	-0.107	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.002	-0.018	25.310	0.015	0.015	0.000	0.000	0.000	0.000
129	A	129	ASN	0	-0.066	-0.027	24.175	-0.015	-0.015	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.058	0.041	27.068	0.004	0.004	0.000	0.000	0.000	0.000
131	A	131	PHE	0	-0.035	-0.030	23.023	0.007	0.007	0.000	0.000	0.000	0.000
132	A	132	THR	0	0.012	0.003	28.392	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.020	-0.009	24.489	0.006	0.006	0.000	0.000	0.000	0.000
134	A	134	VAL	0	0.023	0.016	28.634	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.051	-0.015	24.652	0.007	0.007	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.875	0.910	28.073	-0.088	-0.088	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.909	-0.958	28.336	0.065	0.065	0.000	0.000	0.000	0.000
138	A	138	VAL	0	-0.029	-0.006	27.737	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	SER	0	0.011	0.002	27.497	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	140	ASN	0	-0.027	-0.024	27.842	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	141	ARG	1	1.017	1.004	29.187	-0.042	-0.042	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.886	-0.932	31.212	0.034	0.034	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.862	-0.937	25.265	0.045	0.045	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.027	-0.013	26.086	0.005	0.005	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.827	-0.921	27.759	0.064	0.064	0.000	0.000	0.000	0.000
146	A	146	GLN	0	-0.001	0.001	28.722	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	ARG	1	0.810	0.893	20.763	-0.054	-0.054	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.012	-0.003	26.042	0.011	0.011	0.000	0.000	0.000	0.000
149	A	149	ILE	0	0.009	0.016	27.889	0.005	0.005	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.881	-0.948	26.048	0.050	0.050	0.000	0.000	0.000	0.000
151	A	151	ILE	0	-0.050	-0.025	22.703	0.008	0.008	0.000	0.000	0.000	0.000
152	A	152	CYS	0	-0.068	-0.024	25.505	0.008	0.008	0.000	0.000	0.000	0.000
153	A	153	VAL	0	-0.042	-0.014	28.481	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.960	0.973	23.657	-0.048	-0.048	0.000	0.000	0.000	0.000
155	A	155	GLY	0	-0.005	0.005	22.657	0.011	0.011	0.000	0.000	0.000	0.000
156	A	156	VAL	0	-0.009	0.000	18.458	-0.012	-0.012	0.000	0.000	0.000	0.000
157	A	157	PRO	0	0.077	0.036	14.237	0.017	0.017	0.000	0.000	0.000	0.000
158	A	158	ASN	0	-0.012	0.011	15.526	0.024	0.024	0.000	0.000	0.000	0.000
159	A	159	TYR	0	-0.039	-0.043	10.048	0.118	0.118	0.000	0.000	0.000	0.000
160	A	160	PHE	0	-0.062	-0.034	9.923	-0.179	-0.179	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.085	0.044	10.971	0.088	0.088	0.000	0.000	0.000	0.000
162	A	162	ALA	0	0.066	0.022	10.862	0.117	0.117	0.000	0.000	0.000	0.000
163	A	163	GLN	0	0.000	-0.005	11.868	0.072	0.072	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.897	0.962	10.688	-0.773	-0.773	0.000	0.000	0.000	0.000
165	A	165	PHE	0	-0.004	-0.007	6.672	0.078	0.078	0.000	0.000	0.000	0.000
166	A	166	GLY	0	-0.009	0.003	10.100	-0.084	-0.084	0.000	0.000	0.000	0.000
167	A	167	ILE	0	0.036	0.010	12.551	0.019	0.019	0.000	0.000	0.000	0.000
168	A	168	GLY	0	0.033	0.013	13.273	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.048	0.037	9.192	-0.032	-0.032	0.000	0.000	0.000	0.000
170	A	170	SER	0	-0.038	-0.021	8.897	0.089	0.089	0.000	0.000	0.000	0.000
171	A	171	ASN	0	-0.055	-0.034	10.613	-0.111	-0.111	0.000	0.000	0.000	0.000
172	A	172	LEU	0	0.050	0.023	2.798	-1.095	-0.118	0.209	-0.195	-0.991	0.002
173	A	173	GLN	0	0.049	0.027	6.482	-0.162	-0.162	0.000	0.000	0.000	0.000
174	A	174	GLY	0	-0.031	-0.024	8.527	-0.117	-0.117	0.000	0.000	0.000	0.000
175	A	175	ALA	0	-0.039	-0.035	6.441	-0.088	-0.088	0.000	0.000	0.000	0.000
176	A	176	GLN	0	0.026	0.015	3.200	-0.306	0.362	0.050	-0.192	-0.526	0.000
177	A	177	ARG	1	0.975	0.990	7.242	-0.135	-0.135	0.000	0.000	0.000	0.000
178	A	178	TRP	0	-0.061	-0.023	10.789	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	179	ALA	0	-0.049	-0.026	8.607	0.007	0.007	0.000	0.000	0.000	0.000
180	A	180	GLN	0	-0.011	0.018	10.590	0.002	0.002	0.000	0.000	0.000	0.000
181	A	188	ARG	1	1.008	0.991	19.804	-0.109	-0.109	0.000	0.000	0.000	0.000
182	A	189	ASN	0	0.059	0.022	18.865	0.020	0.020	0.000	0.000	0.000	0.000
183	A	190	LYS	1	0.960	0.991	15.511	-0.125	-0.125	0.000	0.000	0.000	0.000
184	A	191	ARG	1	0.907	0.968	14.682	-0.100	-0.100	0.000	0.000	0.000	0.000
185	A	192	SER	0	-0.026	-0.010	13.987	0.039	0.039	0.000	0.000	0.000	0.000
186	A	193	PHE	0	0.031	0.011	13.502	0.040	0.040	0.000	0.000	0.000	0.000
187	A	194	TRP	0	0.025	0.019	10.269	0.077	0.077	0.000	0.000	0.000	0.000
188	A	195	LEU	0	0.044	0.022	9.043	0.125	0.125	0.000	0.000	0.000	0.000
189	A	196	SER	0	-0.036	-0.013	9.588	0.134	0.134	0.000	0.000	0.000	0.000
190	A	197	ALA	0	0.043	0.025	7.466	0.138	0.138	0.000	0.000	0.000	0.000
191	A	198	ALA	0	0.054	0.032	4.901	0.652	0.652	0.000	0.000	0.000	0.000
192	A	199	ARG	1	0.957	0.986	4.778	-0.130	-0.043	-0.001	-0.001	-0.084	0.000
193	A	200	SER	0	-0.055	-0.041	7.101	-0.031	-0.031	0.000	0.000	0.000	0.000
194	A	201	ALA	0	0.003	0.001	3.077	-1.607	-1.215	1.478	-0.619	-1.252	0.010
195	A	202	LEU	0	0.013	0.006	2.507	-0.355	0.986	0.572	-0.404	-1.509	-0.002
196	A	203	PHE	0	0.006	-0.003	4.313	-0.330	-0.233	0.000	-0.013	-0.083	0.000
197	A	204	ASN	0	0.029	-0.003	6.114	-0.579	-0.579	0.000	0.000	0.000	0.000
198	A	205	GLN	0	0.043	0.028	2.406	-1.617	0.025	3.411	-2.055	-2.997	-0.019
199	A	206	ILE	0	-0.014	-0.008	5.950	-0.750	-0.756	-0.001	-0.003	0.010	0.000
200	A	207	VAL	0	-0.011	-0.013	9.162	-0.229	-0.229	0.000	0.000	0.000	0.000
201	A	208	ALA	0	0.003	0.007	8.063	-0.151	-0.151	0.000	0.000	0.000	0.000
202	A	209	GLU	-1	-0.805	-0.882	7.950	-0.787	-0.787	0.000	0.000	0.000	0.000
203	A	210	ARG	1	0.769	0.865	10.637	-0.124	-0.124	0.000	0.000	0.000	0.000
204	A	211	LEU	0	-0.024	-0.028	13.441	-0.023	-0.023	0.000	0.000	0.000	0.000
205	A	212	LYS	1	0.835	0.912	9.061	0.537	0.537	0.000	0.000	0.000	0.000
206	A	213	LYS	1	0.902	0.970	15.175	0.033	0.033	0.000	0.000	0.000	0.000
207	A	214	ALA	0	0.009	0.005	18.049	0.011	0.011	0.000	0.000	0.000	0.000
208	A	215	ASP	-1	-0.864	-0.928	21.610	0.030	0.030	0.000	0.000	0.000	0.000
209	A	216	VAL	0	-0.034	-0.025	18.523	0.002	0.002	0.000	0.000	0.000	0.000
210	A	217	ASN	0	-0.022	-0.028	19.982	0.034	0.034	0.000	0.000	0.000	0.000
211	A	218	GLN	0	0.015	0.035	22.457	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	219	VAL	0	-0.037	-0.023	22.196	0.006	0.006	0.000	0.000	0.000	0.000
213	A	220	VAL	0	-0.013	-0.003	20.525	-0.012	-0.012	0.000	0.000	0.000	0.000
214	A	221	ASP	-1	-0.788	-0.901	23.482	-0.009	-0.009	0.000	0.000	0.000	0.000
215	A	222	GLY	0	-0.027	-0.024	22.323	-0.009	-0.009	0.000	0.000	0.000	0.000
216	A	223	ASP	-1	-0.721	-0.849	19.347	0.065	0.065	0.000	0.000	0.000	0.000
217	A	224	ALA	0	-0.023	0.005	18.784	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	225	LEU	0	0.014	0.034	20.280	0.028	0.028	0.000	0.000	0.000	0.000
219	A	226	GLN	0	-0.025	-0.017	20.239	0.008	0.008	0.000	0.000	0.000	0.000
220	A	227	LEU	0	-0.041	-0.019	23.406	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	228	ALA	0	0.052	0.035	25.552	0.015	0.015	0.000	0.000	0.000	0.000
222	A	229	GLY	0	-0.023	-0.016	25.733	-0.009	-0.009	0.000	0.000	0.000	0.000
223	A	230	ARG	1	0.915	0.952	26.026	-0.096	-0.096	0.000	0.000	0.000	0.000
224	A	231	GLY	0	0.048	0.024	22.873	0.008	0.008	0.000	0.000	0.000	0.000
225	A	232	SER	0	-0.032	-0.020	22.956	0.004	0.004	0.000	0.000	0.000	0.000
226	A	233	TRP	0	0.026	0.023	20.487	0.004	0.004	0.000	0.000	0.000	0.000
227	A	234	PHE	0	-0.014	-0.005	24.171	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	235	VAL	0	-0.012	-0.003	22.774	0.007	0.007	0.000	0.000	0.000	0.000
229	A	236	ALA	0	-0.007	0.002	24.308	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	237	THR	0	0.011	-0.005	26.059	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	238	THR	0	0.033	0.002	28.694	0.003	0.003	0.000	0.000	0.000	0.000
232	A	239	GLU	-1	-0.897	-0.954	30.429	-0.008	-0.008	0.000	0.000	0.000	0.000
233	A	240	GLU	-1	-0.951	-0.957	31.148	0.020	0.020	0.000	0.000	0.000	0.000
234	A	241	LEU	0	-0.005	-0.001	26.925	0.006	0.006	0.000	0.000	0.000	0.000
235	A	242	ALA	0	-0.005	0.003	30.407	0.005	0.005	0.000	0.000	0.000	0.000
236	A	243	GLU	-1	-0.818	-0.916	32.872	0.036	0.036	0.000	0.000	0.000	0.000
237	A	244	LEU	0	-0.044	-0.036	27.640	0.008	0.008	0.000	0.000	0.000	0.000
238	A	245	GLN	0	0.000	-0.005	25.951	0.000	0.000	0.000	0.000	0.000	0.000
239	A	246	ARG	1	0.866	0.949	29.152	-0.035	-0.035	0.000	0.000	0.000	0.000
240	A	247	ARG	1	0.902	0.946	30.162	-0.053	-0.053	0.000	0.000	0.000	0.000
241	A	248	VAL	0	-0.026	-0.014	24.364	0.008	0.008	0.000	0.000	0.000	0.000
242	A	249	ASN	0	-0.025	-0.010	27.068	0.011	0.011	0.000	0.000	0.000	0.000
243	A	250	ASP	-1	-0.886	-0.937	28.843	0.051	0.051	0.000	0.000	0.000	0.000
244	A	251	LYS	1	0.795	0.905	27.052	-0.086	-0.086	0.000	0.000	0.000	0.000
245	A	252	GLU	-1	-0.886	-0.935	28.130	0.067	0.067	0.000	0.000	0.000	0.000
246	A	253	LEU	0	-0.081	-0.042	25.884	0.004	0.004	0.000	0.000	0.000	0.000
247	A	254	MET	0	-0.019	-0.007	21.232	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	255	ILE	0	0.073	0.047	18.208	0.002	0.002	0.000	0.000	0.000	0.000
249	A	256	THR	0	-0.076	-0.075	16.881	0.035	0.035	0.000	0.000	0.000	0.000
250	A	257	ALA	0	0.008	0.002	11.814	-0.033	-0.033	0.000	0.000	0.000	0.000
251	A	258	ALA	0	0.008	-0.001	10.871	0.036	0.036	0.000	0.000	0.000	0.000
252	A	259	LEU	0	-0.088	-0.034	9.783	0.185	0.185	0.000	0.000	0.000	0.000
253	A	260	PRO	0	0.004	-0.004	7.065	-0.085	-0.085	0.000	0.000	0.000	0.000
254	A	261	GLY	0	0.017	-0.004	9.997	0.073	0.073	0.000	0.000	0.000	0.000
255	A	262	SER	0	-0.045	-0.019	12.126	-0.047	-0.047	0.000	0.000	0.000	0.000
256	A	263	GLY	0	0.043	0.033	15.600	0.024	0.024	0.000	0.000	0.000	0.000
257	A	264	GLU	-1	-0.941	-0.971	16.510	-0.017	-0.017	0.000	0.000	0.000	0.000
258	A	265	TRP	0	0.006	-0.016	9.495	0.056	0.056	0.000	0.000	0.000	0.000
259	A	266	GLY	0	-0.002	0.004	15.534	0.039	0.039	0.000	0.000	0.000	0.000
260	A	267	THR	0	-0.046	-0.038	15.691	-0.012	-0.012	0.000	0.000	0.000	0.000
261	A	268	GLN	0	0.011	-0.012	18.776	-0.021	-0.021	0.000	0.000	0.000	0.000
262	A	269	ARG	1	0.861	0.928	20.988	0.019	0.019	0.000	0.000	0.000	0.000
263	A	270	GLU	-1	-0.849	-0.921	20.193	-0.074	-0.074	0.000	0.000	0.000	0.000
264	A	271	ALA	0	0.024	0.020	18.370	-0.017	-0.017	0.000	0.000	0.000	0.000
265	A	272	LEU	0	-0.045	-0.023	15.184	0.004	0.004	0.000	0.000	0.000	0.000
266	A	273	ALA	0	0.015	0.010	15.296	-0.025	-0.025	0.000	0.000	0.000	0.000
267	A	274	PHE	0	-0.001	0.000	12.580	-0.054	-0.054	0.000	0.000	0.000	0.000
268	A	275	GLU	-1	-0.727	-0.833	11.924	0.123	0.123	0.000	0.000	0.000	0.000
269	A	276	GLN	0	-0.005	-0.014	10.487	-0.038	-0.038	0.000	0.000	0.000	0.000
270	A	277	ALA	0	-0.009	-0.013	10.620	-0.144	-0.144	0.000	0.000	0.000	0.000
271	A	278	ALA	0	0.007	0.021	8.754	-0.178	-0.178	0.000	0.000	0.000	0.000
272	A	279	VAL	0	-0.021	-0.008	5.079	-0.126	-0.126	0.000	0.000	0.000	0.000
273	A	280	ALA	0	0.028	0.019	6.915	-0.330	-0.330	0.000	0.000	0.000	0.000
274	A	281	ALA	0	-0.011	-0.004	4.366	0.136	0.190	-0.001	-0.006	-0.047	0.000
275	A	282	GLU	-1	-0.877	-0.936	1.896	-21.060	-19.743	10.163	-5.383	-6.096	-0.069
276	A	283	THR	0	-0.003	-0.015	5.285	0.653	0.680	-0.001	0.000	-0.025	0.000
277	A	284	GLU	-1	-0.885	-0.937	7.423	-0.483	-0.483	0.000	0.000	0.000	0.000
278	A	285	LEU	0	-0.013	-0.027	2.742	0.129	0.398	0.950	-0.194	-1.025	0.000
279	A	286	GLN	0	0.007	0.003	6.461	0.531	0.531	0.000	0.000	0.000	0.000
280	A	287	ALA	0	0.039	0.026	8.283	0.154	0.154	0.000	0.000	0.000	0.000
281	A	288	LEU	0	-0.040	-0.016	8.621	0.100	0.100	0.000	0.000	0.000	0.000
282	A	289	LEU	0	-0.023	-0.024	7.229	0.084	0.084	0.000	0.000	0.000	0.000
283	A	290	VAL	0	0.019	0.019	11.231	0.033	0.033	0.000	0.000	0.000	0.000
284	A	291	ARG	1	0.944	0.968	13.971	0.116	0.116	0.000	0.000	0.000	0.000
285	A	292	GLU	-1	-0.939	-0.978	14.171	0.068	0.068	0.000	0.000	0.000	0.000
286	A	293	LYS	1	0.859	0.935	16.106	0.014	0.014	0.000	0.000	0.000	0.000
287	A	294	VAL	0	-0.040	-0.010	12.798	0.026	0.026	0.000	0.000	0.000	0.000
288	A	295	GLU	-1	-0.898	-0.942	14.150	0.077	0.077	0.000	0.000	0.000	0.000
289	A	296	ALA	0	-0.026	0.005	13.451	0.052	0.052	0.000	0.000	0.000	0.000
290	A	297	ALA	0	-0.017	-0.021	13.797	-0.014	-0.014	0.000	0.000	0.000	0.000
291	A	298	ARG	1	0.756	0.864	14.257	-0.149	-0.149	0.000	0.000	0.000	0.000
292	A	299	ARG	1	0.800	0.902	12.909	-0.580	-0.580	0.000	0.000	0.000	0.000
293	A	300	ALA	0	0.035	0.027	15.717	0.002	0.002	0.000	0.000	0.000	0.000
294	A	301	MET	0	0.060	0.017	15.040	0.068	0.068	0.000	0.000	0.000	0.000
295	A	302	LEU	0	-0.016	0.011	15.808	0.037	0.037	0.000	0.000	0.000	0.000
296	A	303	LEU	0	-0.018	-0.018	18.589	0.011	0.011	0.000	0.000	0.000	0.000
297	A	304	TYR	0	0.054	0.027	20.407	-0.013	-0.013	0.000	0.000	0.000	0.000
298	A	305	PRO	0	-0.016	-0.016	23.088	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	306	GLN	0	-0.032	-0.014	25.407	-0.023	-0.023	0.000	0.000	0.000	0.000
300	A	307	GLN	0	-0.010	-0.025	28.827	0.000	0.000	0.000	0.000	0.000	0.000
301	A	308	LEU	0	-0.015	0.008	27.066	0.002	0.002	0.000	0.000	0.000	0.000
302	A	309	SER	0	-0.029	-0.011	30.393	-0.008	-0.008	0.000	0.000	0.000	0.000
303	A	310	TRP	0	-0.046	-0.041	31.086	0.012	0.012	0.000	0.000	0.000	0.000
304	A	311	ASN	0	0.041	0.018	33.166	-0.008	-0.008	0.000	0.000	0.000	0.000
305	A	312	TRP	0	0.000	0.020	30.219	0.004	0.004	0.000	0.000	0.000	0.000
306	A	313	TRP	0	-0.057	-0.033	35.751	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	314	ASP	-1	-0.817	-0.896	36.407	0.049	0.049	0.000	0.000	0.000	0.000
308	A	315	ASP	-1	-0.946	-0.981	35.998	0.041	0.041	0.000	0.000	0.000	0.000
309	A	316	VAL	0	-0.059	-0.011	32.883	0.000	0.000	0.000	0.000	0.000	0.000
310	A	317	THR	0	-0.045	-0.042	32.285	0.006	0.006	0.000	0.000	0.000	0.000
311	A	318	VAL	0	0.011	0.007	29.528	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	319	GLU	-1	-0.900	-0.928	30.688	0.090	0.090	0.000	0.000	0.000	0.000
313	A	320	ILE	0	0.006	-0.008	26.764	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	321	ARG	1	0.880	0.922	29.656	-0.080	-0.080	0.000	0.000	0.000	0.000
315	A	322	PHE	0	0.055	0.020	23.851	0.004	0.004	0.000	0.000	0.000	0.000
316	A	323	TRP	0	-0.029	0.001	26.510	0.011	0.011	0.000	0.000	0.000	0.000
317	A	324	LEU	0	-0.050	-0.016	20.950	0.004	0.004	0.000	0.000	0.000	0.000
318	A	325	PRO	0	0.068	0.034	21.737	-0.009	-0.009	0.000	0.000	0.000	0.000
319	A	326	ALA	0	0.001	-0.013	22.074	0.028	0.028	0.000	0.000	0.000	0.000
320	A	327	GLY	0	-0.062	-0.027	18.427	0.009	0.009	0.000	0.000	0.000	0.000
321	A	328	SER	0	0.003	-0.002	16.988	0.070	0.070	0.000	0.000	0.000	0.000
322	A	329	PHE	0	-0.057	-0.028	15.202	0.000	0.000	0.000	0.000	0.000	0.000
323	A	330	ALA	0	0.111	0.050	18.441	-0.005	-0.005	0.000	0.000	0.000	0.000
324	A	331	THR	0	0.002	-0.016	15.839	-0.008	-0.008	0.000	0.000	0.000	0.000
325	A	332	SER	0	-0.058	-0.043	14.716	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	333	VAL	0	0.023	0.038	16.742	-0.016	-0.016	0.000	0.000	0.000	0.000
327	A	334	VAL	0	0.020	-0.011	20.125	-0.018	-0.018	0.000	0.000	0.000	0.000
328	A	335	ARG	1	0.842	0.945	11.038	-0.194	-0.194	0.000	0.000	0.000	0.000
329	A	336	GLU	-1	-0.751	-0.893	16.905	0.121	0.121	0.000	0.000	0.000	0.000
330	A	337	LEU	0	-0.008	0.022	19.442	-0.020	-0.020	0.000	0.000	0.000	0.000
331	A	338	ILE	0	-0.002	0.007	21.209	-0.015	-0.015	0.000	0.000	0.000	0.000
332	A	339	ASN	0	-0.089	-0.057	18.620	0.022	0.022	0.000	0.000	0.000	0.000
333	A	340	THR	0	0.038	0.007	17.846	-0.004	-0.004	0.000	0.000	0.000	0.000
334	A	341	THR	0	-0.032	-0.003	15.374	-0.006	-0.006	0.000	0.000	0.000	0.000

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