FMO DATABASE

FMODB ID: JLGQ9

Calculation Name: 4PSJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4PSJ

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-19

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	255
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3094525.856464
FMO2-HF: Nuclear repulsion	2998513.631563
FMO2-HF: Total energy	-96012.224901
FMO2-MP2: Total energy	-96299.600092

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:9:THR)

Summations of interaction energy for fragment #1(A:9:THR)

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.
-1.326	1.458	8.233	-4.615	-6.402	-0.011

Interaction energy analysis for fragmet #1(A:9:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : -0.009

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	11	THR	0	0.003	-0.022	3.621	-2.050	0.298	0.009	-1.116	-1.240	0.005
4	A	12	VAL	0	-0.009	0.007	5.630	0.596	0.596	0.000	0.000	0.000	0.000
5	A	13	SER	0	-0.027	-0.009	8.341	0.021	0.021	0.000	0.000	0.000	0.000
6	A	14	THR	0	-0.007	-0.008	8.845	-0.080	-0.080	0.000	0.000	0.000	0.000
7	A	15	PRO	0	-0.030	-0.014	10.787	0.123	0.123	0.000	0.000	0.000	0.000
8	A	16	ILE	0	0.060	0.033	12.156	0.033	0.033	0.000	0.000	0.000	0.000
9	A	17	LYS	1	0.912	0.938	13.195	-0.043	-0.043	0.000	0.000	0.000	0.000
10	A	18	GLN	0	-0.031	-0.016	12.610	0.007	0.007	0.000	0.000	0.000	0.000
11	A	19	ILE	0	-0.035	0.013	7.472	-0.058	-0.058	0.000	0.000	0.000	0.000
12	A	20	PHE	0	-0.022	-0.017	9.105	0.123	0.123	0.000	0.000	0.000	0.000
13	A	21	PRO	0	-0.005	0.005	12.626	-0.072	-0.072	0.000	0.000	0.000	0.000
14	A	22	ASP	-1	-0.778	-0.887	15.581	0.159	0.159	0.000	0.000	0.000	0.000
15	A	23	ASP	-1	-0.854	-0.948	17.558	0.133	0.133	0.000	0.000	0.000	0.000
16	A	24	ALA	0	0.000	0.021	20.053	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	25	PHE	0	0.017	0.000	12.450	0.003	0.003	0.000	0.000	0.000	0.000
18	A	26	ALA	0	0.002	-0.006	15.292	0.038	0.038	0.000	0.000	0.000	0.000
19	A	27	GLU	-1	-0.862	-0.939	16.344	0.137	0.137	0.000	0.000	0.000	0.000
20	A	28	THR	0	-0.023	-0.021	17.322	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	29	ILE	0	0.003	0.004	12.082	-0.018	-0.018	0.000	0.000	0.000	0.000
22	A	30	LYS	1	0.822	0.937	15.257	-0.140	-0.140	0.000	0.000	0.000	0.000
23	A	31	ALA	0	-0.029	-0.015	17.208	-0.020	-0.020	0.000	0.000	0.000	0.000
24	A	32	ASN	0	-0.067	-0.023	15.642	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	33	LEU	0	0.006	-0.006	11.191	-0.025	-0.025	0.000	0.000	0.000	0.000
26	A	34	LYS	1	0.912	0.964	15.882	-0.157	-0.157	0.000	0.000	0.000	0.000
27	A	35	LYS	1	0.833	0.931	14.298	-0.114	-0.114	0.000	0.000	0.000	0.000
28	A	36	LYS	1	0.949	0.957	18.939	-0.020	-0.020	0.000	0.000	0.000	0.000
29	A	37	SER	0	-0.038	-0.030	19.900	0.004	0.004	0.000	0.000	0.000	0.000
30	A	38	VAL	0	0.078	0.042	17.327	0.008	0.008	0.000	0.000	0.000	0.000
31	A	39	THR	0	-0.018	-0.019	16.638	0.013	0.013	0.000	0.000	0.000	0.000
32	A	40	ASP	-1	-0.846	-0.917	16.858	0.001	0.001	0.000	0.000	0.000	0.000
33	A	41	ALA	0	-0.026	-0.016	12.554	0.034	0.034	0.000	0.000	0.000	0.000
34	A	42	VAL	0	-0.005	0.003	8.943	0.027	0.027	0.000	0.000	0.000	0.000
35	A	43	THR	0	0.004	-0.018	8.372	-0.107	-0.107	0.000	0.000	0.000	0.000
36	A	44	GLN	0	0.079	0.020	2.363	-0.084	0.612	3.923	-2.378	-2.240	-0.019
37	A	45	ASN	0	0.003	-0.010	5.361	0.155	0.229	-0.001	-0.002	-0.071	0.000
38	A	46	GLU	-1	-0.790	-0.874	8.437	0.109	0.109	0.000	0.000	0.000	0.000
39	A	47	LEU	0	0.001	0.015	4.939	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	48	ASN	0	-0.003	-0.009	5.200	0.231	0.231	0.000	0.000	0.000	0.000
41	A	49	SER	0	-0.070	-0.018	8.362	-0.077	-0.077	0.000	0.000	0.000	0.000
42	A	50	ILE	0	0.001	0.007	10.569	-0.042	-0.042	0.000	0.000	0.000	0.000
43	A	51	ASP	-1	-0.831	-0.906	12.183	0.283	0.283	0.000	0.000	0.000	0.000
44	A	52	GLN	0	-0.097	-0.064	14.901	-0.021	-0.021	0.000	0.000	0.000	0.000
45	A	53	ILE	0	0.009	0.011	13.100	0.004	0.004	0.000	0.000	0.000	0.000
46	A	54	ASN	0	-0.045	-0.029	17.405	-0.022	-0.022	0.000	0.000	0.000	0.000
47	A	55	ALA	0	0.035	0.021	19.636	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	56	ASN	0	0.028	0.013	21.608	0.006	0.006	0.000	0.000	0.000	0.000
49	A	57	ASN	0	-0.056	-0.024	24.695	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	58	SER	0	0.010	0.002	22.617	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	59	ASP	-1	-0.897	-0.940	23.847	0.109	0.109	0.000	0.000	0.000	0.000
52	A	60	ILE	0	-0.007	0.006	18.326	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	61	LYS	1	0.952	0.958	20.810	-0.124	-0.124	0.000	0.000	0.000	0.000
54	A	62	SER	0	-0.018	-0.008	16.190	0.013	0.013	0.000	0.000	0.000	0.000
55	A	63	VAL	0	0.036	0.022	13.777	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	64	GLN	0	0.048	0.036	9.167	0.093	0.093	0.000	0.000	0.000	0.000
57	A	65	GLY	0	0.059	0.005	8.295	-0.093	-0.093	0.000	0.000	0.000	0.000
58	A	66	ILE	0	-0.022	-0.018	7.741	0.515	0.515	0.000	0.000	0.000	0.000
59	A	67	GLN	0	0.044	0.009	6.268	0.195	0.195	0.000	0.000	0.000	0.000
60	A	68	TYR	0	-0.074	-0.022	2.629	-0.280	-0.726	4.303	-1.108	-2.750	0.003
61	A	69	LEU	0	-0.024	-0.017	4.486	-0.546	-0.434	-0.001	-0.011	-0.101	0.000
62	A	70	PRO	0	0.018	0.016	4.932	-0.228	-0.228	0.000	0.000	0.000	0.000
63	A	71	ASN	0	-0.018	-0.027	7.401	-0.121	-0.121	0.000	0.000	0.000	0.000
64	A	72	VAL	0	-0.016	0.013	10.572	-0.061	-0.061	0.000	0.000	0.000	0.000
65	A	73	ARG	1	0.999	0.999	12.798	-0.214	-0.214	0.000	0.000	0.000	0.000
66	A	74	GLN	0	-0.054	-0.016	16.086	-0.026	-0.026	0.000	0.000	0.000	0.000
67	A	75	LEU	0	0.040	0.018	14.792	0.025	0.025	0.000	0.000	0.000	0.000
68	A	76	ASN	0	-0.028	-0.018	18.141	-0.025	-0.025	0.000	0.000	0.000	0.000
69	A	77	LEU	0	0.020	0.005	16.681	0.009	0.009	0.000	0.000	0.000	0.000
70	A	78	GLY	0	0.036	0.048	21.246	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	79	GLY	0	0.001	-0.012	24.935	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	80	ASN	0	-0.086	-0.037	22.625	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	81	LYS	1	0.810	0.881	23.516	-0.117	-0.117	0.000	0.000	0.000	0.000
74	A	82	LEU	0	0.001	0.006	18.605	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	83	HIS	0	-0.027	-0.018	21.462	-0.016	-0.016	0.000	0.000	0.000	0.000
76	A	84	ASP	-1	-0.837	-0.889	16.805	0.203	0.203	0.000	0.000	0.000	0.000
77	A	85	ILE	0	0.012	-0.008	16.759	0.024	0.024	0.000	0.000	0.000	0.000
78	A	86	SER	0	-0.029	-0.042	15.114	0.027	0.027	0.000	0.000	0.000	0.000
79	A	87	ALA	0	-0.031	-0.013	10.988	0.014	0.014	0.000	0.000	0.000	0.000
80	A	88	LEU	0	0.000	-0.024	10.729	0.095	0.095	0.000	0.000	0.000	0.000
81	A	89	LYS	1	0.925	0.980	12.516	-0.219	-0.219	0.000	0.000	0.000	0.000
82	A	90	GLU	-1	-0.881	-0.944	8.626	0.263	0.263	0.000	0.000	0.000	0.000
83	A	91	LEU	0	-0.049	-0.009	8.557	0.013	0.013	0.000	0.000	0.000	0.000
84	A	92	THR	0	0.009	-0.014	10.434	-0.038	-0.038	0.000	0.000	0.000	0.000
85	A	93	ASN	0	-0.025	-0.003	11.022	-0.059	-0.059	0.000	0.000	0.000	0.000
86	A	94	LEU	0	-0.030	-0.003	14.038	-0.016	-0.016	0.000	0.000	0.000	0.000
87	A	95	GLY	0	0.047	0.022	15.750	-0.025	-0.025	0.000	0.000	0.000	0.000
88	A	96	TRP	0	-0.058	-0.029	19.400	-0.017	-0.017	0.000	0.000	0.000	0.000
89	A	97	LEU	0	0.044	0.021	17.508	0.023	0.023	0.000	0.000	0.000	0.000
90	A	98	ASN	0	-0.003	0.023	20.414	-0.025	-0.025	0.000	0.000	0.000	0.000
91	A	99	LEU	0	0.038	0.006	18.979	0.013	0.013	0.000	0.000	0.000	0.000
92	A	100	SER	0	-0.037	-0.024	22.937	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	101	SER	0	-0.001	0.006	26.261	0.003	0.003	0.000	0.000	0.000	0.000
94	A	102	ASN	0	-0.065	-0.013	23.267	0.010	0.010	0.000	0.000	0.000	0.000
95	A	103	LYS	1	0.945	0.969	25.045	-0.102	-0.102	0.000	0.000	0.000	0.000
96	A	104	ILE	0	0.039	0.030	22.009	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	105	GLU	-1	-0.871	-0.950	25.469	0.075	0.075	0.000	0.000	0.000	0.000
98	A	106	LYS	1	0.939	0.963	25.013	-0.089	-0.089	0.000	0.000	0.000	0.000
99	A	107	LEU	0	0.019	0.008	22.280	0.011	0.011	0.000	0.000	0.000	0.000
100	A	108	PRO	0	-0.009	-0.002	19.525	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	109	GLN	0	0.100	0.046	21.990	0.017	0.017	0.000	0.000	0.000	0.000
102	A	110	GLY	0	0.062	0.028	20.412	0.001	0.001	0.000	0.000	0.000	0.000
103	A	111	LEU	0	-0.129	-0.065	16.520	0.015	0.015	0.000	0.000	0.000	0.000
104	A	112	PHE	0	0.025	-0.023	16.931	0.023	0.023	0.000	0.000	0.000	0.000
105	A	113	GLU	-1	-0.968	-0.961	17.790	0.143	0.143	0.000	0.000	0.000	0.000
106	A	114	SER	0	0.047	0.017	13.611	-0.018	-0.018	0.000	0.000	0.000	0.000
107	A	115	LEU	0	-0.070	-0.017	14.047	0.004	0.004	0.000	0.000	0.000	0.000
108	A	116	THR	0	0.023	-0.002	16.868	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	117	THR	0	-0.003	-0.003	17.329	-0.011	-0.011	0.000	0.000	0.000	0.000
110	A	118	LEU	0	-0.062	-0.011	18.480	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	119	THR	0	-0.012	-0.019	20.405	-0.015	-0.015	0.000	0.000	0.000	0.000
112	A	120	GLN	0	-0.022	-0.003	22.959	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	121	LEU	0	0.062	0.043	21.642	0.016	0.016	0.000	0.000	0.000	0.000
114	A	122	ASN	0	0.005	0.003	24.068	-0.018	-0.018	0.000	0.000	0.000	0.000
115	A	123	LEU	0	0.049	0.012	22.941	0.012	0.012	0.000	0.000	0.000	0.000
116	A	124	SER	0	-0.061	-0.018	26.388	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	125	ASN	0	-0.013	-0.044	29.060	0.003	0.003	0.000	0.000	0.000	0.000
118	A	126	ASN	0	-0.057	-0.017	26.000	0.008	0.008	0.000	0.000	0.000	0.000
119	A	127	GLN	0	0.011	-0.014	29.018	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	128	ILE	0	0.009	0.017	26.498	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	129	THR	0	0.038	0.009	30.337	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	130	SER	0	-0.043	-0.018	31.312	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	131	LEU	0	0.013	-0.003	27.805	0.006	0.006	0.000	0.000	0.000	0.000
124	A	132	PRO	0	0.007	0.012	25.860	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	133	GLN	0	0.027	0.016	28.678	0.002	0.002	0.000	0.000	0.000	0.000
126	A	134	GLY	0	0.102	0.037	27.943	0.001	0.001	0.000	0.000	0.000	0.000
127	A	135	LEU	0	-0.111	-0.029	23.028	0.006	0.006	0.000	0.000	0.000	0.000
128	A	136	PHE	0	0.000	-0.027	23.614	0.011	0.011	0.000	0.000	0.000	0.000
129	A	137	GLU	-1	-0.902	-0.948	25.288	0.084	0.084	0.000	0.000	0.000	0.000
130	A	138	SER	0	0.023	0.006	21.107	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	139	LEU	0	-0.049	-0.008	20.672	0.005	0.005	0.000	0.000	0.000	0.000
132	A	140	ALA	0	0.053	0.022	23.653	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	141	SER	0	-0.015	0.001	22.800	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	142	LEU	0	-0.044	-0.001	23.774	0.001	0.001	0.000	0.000	0.000	0.000
135	A	143	THR	0	-0.013	-0.013	26.046	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	144	GLN	0	-0.039	-0.006	27.640	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	145	LEU	0	0.058	0.033	26.802	0.009	0.009	0.000	0.000	0.000	0.000
138	A	146	ASN	0	-0.015	-0.009	28.300	-0.012	-0.012	0.000	0.000	0.000	0.000
139	A	147	LEU	0	0.060	0.022	28.043	0.007	0.007	0.000	0.000	0.000	0.000
140	A	148	SER	0	-0.040	-0.004	30.921	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	149	ASN	0	-0.026	-0.021	32.660	0.003	0.003	0.000	0.000	0.000	0.000
142	A	150	ASN	0	-0.028	-0.003	30.070	0.006	0.006	0.000	0.000	0.000	0.000
143	A	151	GLN	0	-0.049	-0.029	33.410	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	152	ILE	0	-0.026	-0.001	31.659	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	153	THR	0	0.045	0.007	35.719	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	154	SER	0	-0.028	-0.022	37.167	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	155	LEU	0	0.008	0.005	33.838	0.004	0.004	0.000	0.000	0.000	0.000
148	A	156	PRO	0	0.029	0.027	32.686	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	157	GLN	0	0.078	0.028	35.369	0.001	0.001	0.000	0.000	0.000	0.000
150	A	158	GLY	0	0.048	0.007	34.459	0.000	0.000	0.000	0.000	0.000	0.000
151	A	159	LEU	0	-0.086	-0.026	29.596	0.004	0.004	0.000	0.000	0.000	0.000
152	A	160	PHE	0	0.019	-0.025	30.344	0.006	0.006	0.000	0.000	0.000	0.000
153	A	161	GLU	-1	-0.919	-0.943	31.896	0.063	0.063	0.000	0.000	0.000	0.000
154	A	162	SER	0	0.048	0.012	27.882	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	163	LEU	0	-0.084	-0.017	27.055	0.003	0.003	0.000	0.000	0.000	0.000
156	A	164	THR	0	0.057	0.022	30.077	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	165	ASN	0	-0.083	-0.042	28.593	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	166	LEU	0	-0.018	0.008	29.490	0.002	0.002	0.000	0.000	0.000	0.000
159	A	167	THR	0	-0.020	-0.021	31.656	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	168	GLN	0	-0.022	-0.010	32.409	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	169	LEU	0	0.056	0.031	32.199	0.005	0.005	0.000	0.000	0.000	0.000
162	A	170	ASN	0	-0.022	-0.008	33.108	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	171	LEU	0	0.044	0.011	33.535	0.005	0.005	0.000	0.000	0.000	0.000
164	A	172	SER	0	-0.036	-0.006	35.822	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	173	ASN	0	-0.026	-0.020	36.896	0.001	0.001	0.000	0.000	0.000	0.000
166	A	174	ASN	0	-0.038	-0.010	34.532	0.005	0.005	0.000	0.000	0.000	0.000
167	A	175	GLN	0	0.008	-0.005	38.194	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	176	ILE	0	-0.008	0.005	37.019	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	177	THR	0	0.043	0.010	41.038	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	178	SER	0	-0.037	-0.017	43.003	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	179	LEU	0	0.033	-0.002	40.093	0.003	0.003	0.000	0.000	0.000	0.000
172	A	180	PRO	0	0.006	0.014	39.245	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	181	GLN	0	-0.001	-0.009	42.062	0.002	0.002	0.000	0.000	0.000	0.000
174	A	182	GLY	0	0.138	0.073	41.616	0.000	0.000	0.000	0.000	0.000	0.000
175	A	183	LEU	0	-0.092	-0.033	36.079	0.002	0.002	0.000	0.000	0.000	0.000
176	A	184	PHE	0	0.008	-0.024	37.010	0.004	0.004	0.000	0.000	0.000	0.000
177	A	185	GLU	-1	-0.918	-0.944	38.660	0.046	0.046	0.000	0.000	0.000	0.000
178	A	186	SER	0	0.028	-0.002	34.842	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	187	LEU	0	-0.051	-0.009	33.635	0.002	0.002	0.000	0.000	0.000	0.000
180	A	188	THR	0	0.058	0.022	36.482	0.000	0.000	0.000	0.000	0.000	0.000
181	A	189	ASN	0	-0.075	-0.044	34.585	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	190	LEU	0	-0.017	0.002	35.063	0.002	0.002	0.000	0.000	0.000	0.000
183	A	191	THR	0	-0.018	-0.016	36.850	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	192	GLN	0	-0.046	-0.023	36.914	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	193	LEU	0	0.071	0.044	37.061	0.004	0.004	0.000	0.000	0.000	0.000
186	A	194	ASN	0	-0.040	-0.028	37.811	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	195	LEU	0	0.041	0.002	38.446	0.003	0.003	0.000	0.000	0.000	0.000
188	A	196	SER	0	-0.038	0.000	40.900	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	197	ASN	0	0.001	-0.012	41.417	0.003	0.003	0.000	0.000	0.000	0.000
190	A	198	ASN	0	-0.028	0.000	39.365	0.003	0.003	0.000	0.000	0.000	0.000
191	A	199	GLN	0	-0.018	-0.021	42.977	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	200	ILE	0	-0.014	0.005	42.442	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	201	THR	0	0.047	0.013	46.334	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	202	SER	0	-0.052	-0.024	48.760	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	203	LEU	0	0.013	0.001	45.919	0.002	0.002	0.000	0.000	0.000	0.000
196	A	204	PRO	0	0.005	0.025	46.184	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	205	GLN	0	0.033	-0.009	48.549	0.000	0.000	0.000	0.000	0.000	0.000
198	A	206	GLY	0	0.069	0.026	48.381	0.000	0.000	0.000	0.000	0.000	0.000
199	A	207	LEU	0	-0.048	0.000	42.289	0.001	0.001	0.000	0.000	0.000	0.000
200	A	208	PHE	0	-0.002	-0.029	43.319	0.002	0.002	0.000	0.000	0.000	0.000
201	A	209	GLU	-1	-0.936	-0.956	45.218	0.035	0.035	0.000	0.000	0.000	0.000
202	A	210	SER	0	0.035	0.007	41.363	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	211	LEU	0	-0.066	-0.013	39.669	0.002	0.002	0.000	0.000	0.000	0.000
204	A	212	THR	0	0.031	0.012	42.519	0.000	0.000	0.000	0.000	0.000	0.000
205	A	213	SER	0	-0.012	0.001	40.175	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	214	LEU	0	-0.041	-0.001	40.431	0.001	0.001	0.000	0.000	0.000	0.000
207	A	215	THR	0	-0.041	-0.025	41.477	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	216	GLN	0	-0.035	-0.020	41.124	0.000	0.000	0.000	0.000	0.000	0.000
209	A	217	LEU	0	0.067	0.045	42.008	0.003	0.003	0.000	0.000	0.000	0.000
210	A	218	ASN	0	-0.013	0.007	42.319	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	219	LEU	0	0.063	0.025	43.274	0.002	0.002	0.000	0.000	0.000	0.000
212	A	220	SER	0	-0.041	-0.020	45.673	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	221	ASN	0	-0.050	-0.031	45.957	0.000	0.000	0.000	0.000	0.000	0.000
214	A	222	ASN	0	-0.040	-0.014	44.443	0.002	0.002	0.000	0.000	0.000	0.000
215	A	223	GLN	0	-0.018	-0.007	47.861	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	224	ILE	0	-0.005	0.012	48.105	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	225	THR	0	0.015	-0.009	52.085	0.000	0.000	0.000	0.000	0.000	0.000
218	A	226	SER	0	-0.063	-0.028	54.866	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	227	LEU	0	0.032	-0.003	51.207	0.001	0.001	0.000	0.000	0.000	0.000
220	A	228	PRO	0	0.006	0.024	52.571	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	229	GLN	0	0.037	-0.002	54.912	0.000	0.000	0.000	0.000	0.000	0.000
222	A	230	GLY	0	0.046	0.010	55.268	0.000	0.000	0.000	0.000	0.000	0.000
223	A	231	LEU	0	-0.072	-0.014	48.824	0.001	0.001	0.000	0.000	0.000	0.000
224	A	232	PHE	0	0.022	-0.027	48.333	0.002	0.002	0.000	0.000	0.000	0.000
225	A	233	GLU	-1	-0.882	-0.923	51.033	0.030	0.030	0.000	0.000	0.000	0.000
226	A	234	SER	0	-0.030	0.002	47.352	0.000	0.000	0.000	0.000	0.000	0.000
227	A	235	LEU	0	-0.030	-0.008	45.384	0.001	0.001	0.000	0.000	0.000	0.000
228	A	236	THR	0	0.028	0.001	48.264	0.000	0.000	0.000	0.000	0.000	0.000
229	A	237	ASN	0	-0.082	-0.042	45.131	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	238	LEU	0	-0.004	0.005	45.933	0.002	0.002	0.000	0.000	0.000	0.000
231	A	239	LYS	1	0.893	0.930	45.099	-0.043	-0.043	0.000	0.000	0.000	0.000
232	A	240	GLN	0	-0.041	-0.029	44.851	0.001	0.001	0.000	0.000	0.000	0.000
233	A	241	LEU	0	0.066	0.041	46.837	0.002	0.002	0.000	0.000	0.000	0.000
234	A	242	ASN	0	-0.012	0.008	46.448	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	243	LEU	0	0.085	0.025	48.109	0.001	0.001	0.000	0.000	0.000	0.000
236	A	244	SER	0	-0.039	-0.011	50.048	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	245	GLY	0	0.060	0.014	50.290	0.001	0.001	0.000	0.000	0.000	0.000
238	A	246	ASN	0	-0.040	-0.011	49.184	0.001	0.001	0.000	0.000	0.000	0.000
239	A	247	GLN	0	-0.025	-0.023	52.836	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	248	ILE	0	0.027	0.023	54.067	0.000	0.000	0.000	0.000	0.000	0.000
241	A	249	GLN	0	-0.023	-0.007	57.604	0.000	0.000	0.000	0.000	0.000	0.000
242	A	250	SER	0	-0.015	-0.014	59.348	0.001	0.001	0.000	0.000	0.000	0.000
243	A	251	LEU	0	0.011	0.001	56.239	0.000	0.000	0.000	0.000	0.000	0.000
244	A	252	PRO	0	0.009	0.015	60.130	0.000	0.000	0.000	0.000	0.000	0.000
245	A	253	GLN	0	-0.029	-0.021	57.672	0.001	0.001	0.000	0.000	0.000	0.000
246	A	254	GLY	0	0.078	0.045	55.638	0.000	0.000	0.000	0.000	0.000	0.000
247	A	255	LEU	0	-0.031	-0.008	50.725	0.000	0.000	0.000	0.000	0.000	0.000
248	A	256	HIS	0	0.038	0.026	54.182	0.001	0.001	0.000	0.000	0.000	0.000
249	A	257	GLU	-1	-0.854	-0.928	56.804	0.027	0.027	0.000	0.000	0.000	0.000
250	A	258	SER	0	-0.048	-0.021	55.201	0.000	0.000	0.000	0.000	0.000	0.000
251	A	259	LEU	0	0.062	0.026	53.544	0.000	0.000	0.000	0.000	0.000	0.000
252	A	260	THR	0	-0.053	-0.057	56.303	0.000	0.000	0.000	0.000	0.000	0.000
253	A	261	GLN	0	-0.072	-0.025	59.609	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	262	LEU	0	-0.059	-0.023	54.519	0.000	0.000	0.000	0.000	0.000	0.000
255	A	263	THR	0	-0.069	-0.018	57.437	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:THR)