FMO DATABASE

FMODB ID: 39RJL

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3097065.100751
FMO2-HF: Nuclear repulsion	3001051.754479
FMO2-HF: Total energy	-96013.346272
FMO2-MP2: Total energy	-96300.588981

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.
-2.248	1.342	10.038	-6.231	-7.395	-0.023

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 : 0.020 / q_NPA : 0.015

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	0.000	-0.020	3.602	-1.578	1.627	0.006	-1.618	-1.593	0.008
4	A	12	VAL	0	0.006	0.010	5.632	0.803	0.803	0.000	0.000	0.000	0.000
5	A	13	SER	0	-0.017	0.002	8.347	-0.236	-0.236	0.000	0.000	0.000	0.000
6	A	14	THR	0	-0.015	-0.017	8.755	-0.002	-0.002	0.000	0.000	0.000	0.000
7	A	15	PRO	0	-0.018	-0.013	10.776	0.079	0.079	0.000	0.000	0.000	0.000
8	A	16	ILE	0	0.052	0.030	11.418	-0.143	-0.143	0.000	0.000	0.000	0.000
9	A	17	LYS	1	0.831	0.894	12.208	0.357	0.357	0.000	0.000	0.000	0.000
10	A	18	GLN	0	-0.020	-0.008	11.684	0.063	0.063	0.000	0.000	0.000	0.000
11	A	19	ILE	0	-0.044	0.000	6.376	-0.167	-0.167	0.000	0.000	0.000	0.000
12	A	20	PHE	0	-0.012	-0.009	8.063	0.001	0.001	0.000	0.000	0.000	0.000
13	A	21	PRO	0	0.013	0.012	11.618	0.081	0.081	0.000	0.000	0.000	0.000
14	A	22	ASP	-1	-0.761	-0.868	14.593	-0.138	-0.138	0.000	0.000	0.000	0.000
15	A	23	ASP	-1	-0.790	-0.899	16.555	-0.312	-0.312	0.000	0.000	0.000	0.000
16	A	24	ALA	0	0.010	0.022	19.044	0.009	0.009	0.000	0.000	0.000	0.000
17	A	25	PHE	0	0.017	0.001	11.483	0.025	0.025	0.000	0.000	0.000	0.000
18	A	26	ALA	0	0.019	0.006	14.302	0.010	0.010	0.000	0.000	0.000	0.000
19	A	27	GLU	-1	-0.810	-0.898	15.357	-0.158	-0.158	0.000	0.000	0.000	0.000
20	A	28	THR	0	-0.024	-0.017	16.420	0.034	0.034	0.000	0.000	0.000	0.000
21	A	29	ILE	0	0.005	0.003	11.327	0.048	0.048	0.000	0.000	0.000	0.000
22	A	30	LYS	1	0.796	0.895	14.515	0.191	0.191	0.000	0.000	0.000	0.000
23	A	31	ALA	0	0.002	0.004	16.785	0.021	0.021	0.000	0.000	0.000	0.000
24	A	32	ASN	0	-0.077	-0.033	15.423	0.038	0.038	0.000	0.000	0.000	0.000
25	A	33	LEU	0	0.005	-0.012	11.292	0.020	0.020	0.000	0.000	0.000	0.000
26	A	34	LYS	1	0.856	0.944	15.853	-0.040	-0.040	0.000	0.000	0.000	0.000
27	A	35	LYS	1	0.795	0.902	13.993	0.305	0.305	0.000	0.000	0.000	0.000
28	A	36	LYS	1	0.883	0.911	18.914	0.268	0.268	0.000	0.000	0.000	0.000
29	A	37	SER	0	-0.009	-0.016	19.845	0.017	0.017	0.000	0.000	0.000	0.000
30	A	38	VAL	0	0.067	0.037	16.737	-0.018	-0.018	0.000	0.000	0.000	0.000
31	A	39	THR	0	-0.011	-0.006	15.978	-0.062	-0.062	0.000	0.000	0.000	0.000
32	A	40	ASP	-1	-0.826	-0.894	16.838	-0.336	-0.336	0.000	0.000	0.000	0.000
33	A	41	ALA	0	-0.008	-0.002	12.657	-0.047	-0.047	0.000	0.000	0.000	0.000
34	A	42	VAL	0	0.001	0.003	9.003	0.161	0.161	0.000	0.000	0.000	0.000
35	A	43	THR	0	0.004	-0.035	8.351	-0.241	-0.241	0.000	0.000	0.000	0.000
36	A	44	GLN	0	0.074	0.016	2.445	-3.294	-2.138	3.089	-2.237	-2.008	-0.018
37	A	45	ASN	0	0.001	-0.007	5.359	0.565	0.645	-0.001	-0.001	-0.077	0.000
38	A	46	GLU	-1	-0.737	-0.827	8.440	-0.230	-0.230	0.000	0.000	0.000	0.000
39	A	47	LEU	0	0.005	0.021	5.128	0.010	0.010	0.000	0.000	0.000	0.000
40	A	48	ASN	0	-0.003	-0.012	5.182	0.725	0.725	0.000	0.000	0.000	0.000
41	A	49	SER	0	-0.085	-0.037	8.345	-0.036	-0.036	0.000	0.000	0.000	0.000
42	A	50	ILE	0	-0.015	-0.004	10.518	-0.074	-0.074	0.000	0.000	0.000	0.000
43	A	51	ASP	-1	-0.734	-0.840	12.385	0.590	0.590	0.000	0.000	0.000	0.000
44	A	52	GLN	0	-0.061	-0.047	15.135	0.018	0.018	0.000	0.000	0.000	0.000
45	A	53	ILE	0	0.009	0.017	12.593	-0.044	-0.044	0.000	0.000	0.000	0.000
46	A	54	ASN	0	-0.058	-0.033	17.114	0.008	0.008	0.000	0.000	0.000	0.000
47	A	55	ALA	0	0.046	0.025	18.993	-0.018	-0.018	0.000	0.000	0.000	0.000
48	A	56	ASN	0	0.035	0.021	20.982	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	57	ASN	0	-0.059	-0.024	24.121	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	58	SER	0	0.015	0.008	21.846	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	59	ASP	-1	-0.850	-0.903	22.913	-0.089	-0.089	0.000	0.000	0.000	0.000
52	A	60	ILE	0	-0.019	0.000	17.377	-0.026	-0.026	0.000	0.000	0.000	0.000
53	A	61	LYS	1	0.824	0.879	19.822	0.189	0.189	0.000	0.000	0.000	0.000
54	A	62	SER	0	-0.010	-0.005	15.387	0.006	0.006	0.000	0.000	0.000	0.000
55	A	63	VAL	0	0.030	0.014	13.141	-0.024	-0.024	0.000	0.000	0.000	0.000
56	A	64	GLN	0	0.051	0.041	8.560	0.222	0.222	0.000	0.000	0.000	0.000
57	A	65	GLY	0	0.065	0.013	7.347	-0.072	-0.072	0.000	0.000	0.000	0.000
58	A	66	ILE	0	-0.027	-0.022	6.849	0.021	0.021	0.000	0.000	0.000	0.000
59	A	67	GLN	0	0.039	0.005	5.830	0.119	0.119	0.000	0.000	0.000	0.000
60	A	68	TYR	0	-0.061	-0.017	1.977	-0.083	-1.047	6.945	-2.373	-3.607	-0.013
61	A	69	LEU	0	-0.023	-0.012	3.990	0.267	0.380	-0.001	-0.002	-0.110	0.000
62	A	70	PRO	0	0.015	0.016	5.117	-0.325	-0.325	0.000	0.000	0.000	0.000
63	A	71	ASN	0	0.001	-0.008	7.798	-0.142	-0.142	0.000	0.000	0.000	0.000
64	A	72	VAL	0	-0.023	0.008	10.924	-0.194	-0.194	0.000	0.000	0.000	0.000
65	A	73	ARG	1	0.882	0.928	13.218	-0.347	-0.347	0.000	0.000	0.000	0.000
66	A	74	GLN	0	-0.021	-0.004	16.663	-0.057	-0.057	0.000	0.000	0.000	0.000
67	A	75	LEU	0	0.040	0.017	14.587	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	76	ASN	0	-0.044	-0.014	18.136	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	77	LEU	0	0.037	0.013	16.183	-0.020	-0.020	0.000	0.000	0.000	0.000
70	A	78	GLY	0	0.031	0.041	20.825	-0.015	-0.015	0.000	0.000	0.000	0.000
71	A	79	GLY	0	0.012	-0.009	24.528	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	80	ASN	0	-0.093	-0.037	21.934	-0.033	-0.033	0.000	0.000	0.000	0.000
73	A	81	LYS	1	0.835	0.885	22.679	0.076	0.076	0.000	0.000	0.000	0.000
74	A	82	LEU	0	-0.003	0.005	17.823	-0.015	-0.015	0.000	0.000	0.000	0.000
75	A	83	HIS	0	-0.008	-0.006	20.797	0.010	0.010	0.000	0.000	0.000	0.000
76	A	84	ASP	-1	-0.824	-0.888	16.380	-0.024	-0.024	0.000	0.000	0.000	0.000
77	A	85	ILE	0	-0.007	-0.015	16.353	-0.015	-0.015	0.000	0.000	0.000	0.000
78	A	86	SER	0	-0.013	-0.031	14.945	0.058	0.058	0.000	0.000	0.000	0.000
79	A	87	ALA	0	-0.038	-0.016	10.587	0.064	0.064	0.000	0.000	0.000	0.000
80	A	88	LEU	0	0.000	-0.022	10.666	0.122	0.122	0.000	0.000	0.000	0.000
81	A	89	LYS	1	0.818	0.918	12.703	-0.390	-0.390	0.000	0.000	0.000	0.000
82	A	90	GLU	-1	-0.808	-0.881	8.942	0.808	0.808	0.000	0.000	0.000	0.000
83	A	91	LEU	0	-0.046	-0.012	9.204	0.277	0.277	0.000	0.000	0.000	0.000
84	A	92	THR	0	0.023	-0.009	10.550	-0.093	-0.093	0.000	0.000	0.000	0.000
85	A	93	ASN	0	-0.070	-0.032	10.865	-0.198	-0.198	0.000	0.000	0.000	0.000
86	A	94	LEU	0	-0.026	0.003	14.093	-0.101	-0.101	0.000	0.000	0.000	0.000
87	A	95	GLY	0	0.058	0.030	16.242	-0.021	-0.021	0.000	0.000	0.000	0.000
88	A	96	TRP	0	-0.057	-0.030	19.837	-0.043	-0.043	0.000	0.000	0.000	0.000
89	A	97	LEU	0	0.043	0.021	17.791	0.014	0.014	0.000	0.000	0.000	0.000
90	A	98	ASN	0	-0.019	-0.005	20.628	-0.027	-0.027	0.000	0.000	0.000	0.000
91	A	99	LEU	0	0.040	0.010	18.717	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	100	SER	0	-0.025	-0.012	22.741	-0.018	-0.018	0.000	0.000	0.000	0.000
93	A	101	SER	0	-0.007	0.000	25.870	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	102	ASN	0	-0.059	-0.008	22.664	-0.026	-0.026	0.000	0.000	0.000	0.000
95	A	103	LYS	1	0.849	0.905	24.442	0.007	0.007	0.000	0.000	0.000	0.000
96	A	104	ILE	0	0.048	0.031	21.849	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	105	GLU	-1	-0.886	-0.956	25.061	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	106	LYS	1	0.937	0.961	25.012	0.002	0.002	0.000	0.000	0.000	0.000
99	A	107	LEU	0	0.017	0.010	22.287	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	108	PRO	0	-0.005	-0.002	19.579	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	109	GLN	0	0.093	0.034	22.043	0.024	0.024	0.000	0.000	0.000	0.000
102	A	110	GLY	0	0.036	0.021	20.438	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	111	LEU	0	-0.098	-0.039	16.540	0.039	0.039	0.000	0.000	0.000	0.000
104	A	112	PHE	0	0.055	-0.016	17.277	0.041	0.041	0.000	0.000	0.000	0.000
105	A	113	GLU	-1	-0.909	-0.923	17.356	0.401	0.401	0.000	0.000	0.000	0.000
106	A	114	SER	0	0.022	-0.024	13.358	-0.041	-0.041	0.000	0.000	0.000	0.000
107	A	115	LEU	0	-0.072	-0.017	14.552	0.056	0.056	0.000	0.000	0.000	0.000
108	A	116	THR	0	0.021	-0.004	16.965	-0.055	-0.055	0.000	0.000	0.000	0.000
109	A	117	THR	0	0.007	0.006	17.167	-0.020	-0.020	0.000	0.000	0.000	0.000
110	A	118	LEU	0	-0.066	-0.016	19.253	-0.028	-0.028	0.000	0.000	0.000	0.000
111	A	119	THR	0	0.006	-0.009	20.682	-0.032	-0.032	0.000	0.000	0.000	0.000
112	A	120	GLN	0	-0.031	-0.008	23.494	-0.029	-0.029	0.000	0.000	0.000	0.000
113	A	121	LEU	0	0.060	0.044	21.925	0.016	0.016	0.000	0.000	0.000	0.000
114	A	122	ASN	0	0.020	0.023	24.255	-0.024	-0.024	0.000	0.000	0.000	0.000
115	A	123	LEU	0	0.053	0.018	22.836	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	124	SER	0	-0.052	-0.032	26.386	-0.014	-0.014	0.000	0.000	0.000	0.000
117	A	125	ASN	0	-0.021	-0.039	28.842	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	126	ASN	0	-0.069	-0.025	25.638	-0.017	-0.017	0.000	0.000	0.000	0.000
119	A	127	GLN	0	0.043	0.016	28.671	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	128	ILE	0	0.026	0.025	26.416	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	129	THR	0	0.055	0.020	30.172	0.003	0.003	0.000	0.000	0.000	0.000
122	A	130	SER	0	-0.042	-0.021	31.285	0.001	0.001	0.000	0.000	0.000	0.000
123	A	131	LEU	0	-0.003	-0.005	27.969	0.002	0.002	0.000	0.000	0.000	0.000
124	A	132	PRO	0	0.009	0.011	25.928	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	133	GLN	0	0.042	0.015	28.904	0.003	0.003	0.000	0.000	0.000	0.000
126	A	134	GLY	0	0.101	0.045	28.062	0.001	0.001	0.000	0.000	0.000	0.000
127	A	135	LEU	0	-0.106	-0.029	23.367	0.017	0.017	0.000	0.000	0.000	0.000
128	A	136	PHE	0	-0.012	-0.033	23.964	0.017	0.017	0.000	0.000	0.000	0.000
129	A	137	GLU	-1	-0.908	-0.943	25.124	0.193	0.193	0.000	0.000	0.000	0.000
130	A	138	SER	0	0.055	0.018	20.814	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	139	LEU	0	-0.070	-0.017	20.914	0.024	0.024	0.000	0.000	0.000	0.000
132	A	140	ALA	0	0.045	0.019	23.683	-0.020	-0.020	0.000	0.000	0.000	0.000
133	A	141	SER	0	-0.025	-0.008	22.500	-0.025	-0.025	0.000	0.000	0.000	0.000
134	A	142	LEU	0	-0.048	-0.007	24.232	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	143	THR	0	-0.012	-0.009	26.269	-0.017	-0.017	0.000	0.000	0.000	0.000
136	A	144	GLN	0	-0.035	-0.012	28.102	-0.014	-0.014	0.000	0.000	0.000	0.000
137	A	145	LEU	0	0.051	0.030	27.187	0.012	0.012	0.000	0.000	0.000	0.000
138	A	146	ASN	0	-0.001	0.009	28.599	-0.018	-0.018	0.000	0.000	0.000	0.000
139	A	147	LEU	0	0.063	0.023	28.184	0.002	0.002	0.000	0.000	0.000	0.000
140	A	148	SER	0	-0.035	-0.019	31.060	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	149	ASN	0	-0.034	-0.027	32.581	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	150	ASN	0	-0.048	-0.009	29.790	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	151	GLN	0	-0.055	-0.036	32.980	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	152	ILE	0	-0.011	0.004	31.702	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	153	THR	0	0.049	0.010	35.726	0.000	0.000	0.000	0.000	0.000	0.000
146	A	154	SER	0	-0.020	-0.020	37.306	0.001	0.001	0.000	0.000	0.000	0.000
147	A	155	LEU	0	0.001	0.003	34.314	0.003	0.003	0.000	0.000	0.000	0.000
148	A	156	PRO	0	0.024	0.018	33.133	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	157	GLN	0	0.046	0.005	35.744	0.001	0.001	0.000	0.000	0.000	0.000
150	A	158	GLY	0	0.061	0.024	34.584	0.000	0.000	0.000	0.000	0.000	0.000
151	A	159	LEU	0	-0.111	-0.038	29.978	0.010	0.010	0.000	0.000	0.000	0.000
152	A	160	PHE	0	0.015	-0.025	30.639	0.009	0.009	0.000	0.000	0.000	0.000
153	A	161	GLU	-1	-0.896	-0.931	31.934	0.136	0.136	0.000	0.000	0.000	0.000
154	A	162	SER	0	0.047	0.016	27.786	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	163	LEU	0	-0.080	-0.023	27.254	0.011	0.011	0.000	0.000	0.000	0.000
156	A	164	THR	0	0.037	0.011	30.133	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	165	ASN	0	-0.053	-0.024	28.547	-0.017	-0.017	0.000	0.000	0.000	0.000
158	A	166	LEU	0	-0.028	0.002	29.845	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	167	THR	0	-0.015	-0.021	31.881	-0.010	-0.010	0.000	0.000	0.000	0.000
160	A	168	GLN	0	-0.044	-0.024	32.662	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	169	LEU	0	0.054	0.031	32.736	0.008	0.008	0.000	0.000	0.000	0.000
162	A	170	ASN	0	-0.005	0.009	33.466	-0.013	-0.013	0.000	0.000	0.000	0.000
163	A	171	LEU	0	0.040	0.012	33.820	0.003	0.003	0.000	0.000	0.000	0.000
164	A	172	SER	0	-0.029	-0.014	36.048	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	173	ASN	0	-0.037	-0.029	36.918	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	174	ASN	0	-0.040	-0.009	34.500	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	175	GLN	0	0.019	0.008	38.158	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	176	ILE	0	-0.002	0.008	37.105	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	177	THR	0	0.051	0.016	41.160	0.000	0.000	0.000	0.000	0.000	0.000
170	A	178	SER	0	-0.034	-0.018	43.239	0.000	0.000	0.000	0.000	0.000	0.000
171	A	179	LEU	0	0.022	-0.002	40.520	0.002	0.002	0.000	0.000	0.000	0.000
172	A	180	PRO	0	0.001	0.010	39.708	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	181	GLN	0	-0.014	-0.020	42.421	0.005	0.005	0.000	0.000	0.000	0.000
174	A	182	GLY	0	0.124	0.065	41.730	0.000	0.000	0.000	0.000	0.000	0.000
175	A	183	LEU	0	-0.077	-0.017	36.517	0.007	0.007	0.000	0.000	0.000	0.000
176	A	184	PHE	0	0.013	-0.026	37.275	0.006	0.006	0.000	0.000	0.000	0.000
177	A	185	GLU	-1	-0.927	-0.944	38.907	0.097	0.097	0.000	0.000	0.000	0.000
178	A	186	SER	0	0.031	-0.005	34.614	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	187	LEU	0	-0.059	-0.015	33.708	0.006	0.006	0.000	0.000	0.000	0.000
180	A	188	THR	0	0.065	0.027	36.576	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	189	ASN	0	-0.072	-0.029	34.674	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	190	LEU	0	-0.018	0.004	35.421	0.001	0.001	0.000	0.000	0.000	0.000
183	A	191	THR	0	-0.022	-0.020	37.218	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	192	GLN	0	-0.026	-0.016	37.319	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	193	LEU	0	0.069	0.043	37.590	0.006	0.006	0.000	0.000	0.000	0.000
186	A	194	ASN	0	-0.027	-0.005	38.079	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	195	LEU	0	0.042	0.005	38.729	0.002	0.002	0.000	0.000	0.000	0.000
188	A	196	SER	0	-0.030	-0.014	41.172	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	197	ASN	0	0.001	-0.007	41.504	0.003	0.003	0.000	0.000	0.000	0.000
190	A	198	ASN	0	-0.036	-0.003	39.413	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	199	GLN	0	-0.011	-0.018	43.031	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	200	ILE	0	-0.009	0.003	42.585	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	201	THR	0	0.049	0.016	46.530	0.000	0.000	0.000	0.000	0.000	0.000
194	A	202	SER	0	-0.043	-0.021	49.057	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	203	LEU	0	0.008	0.002	46.393	0.002	0.002	0.000	0.000	0.000	0.000
196	A	204	PRO	0	-0.002	0.020	46.644	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	205	GLN	0	0.047	-0.001	48.920	0.000	0.000	0.000	0.000	0.000	0.000
198	A	206	GLY	0	0.081	0.038	48.582	0.001	0.001	0.000	0.000	0.000	0.000
199	A	207	LEU	0	-0.063	-0.006	42.767	0.003	0.003	0.000	0.000	0.000	0.000
200	A	208	PHE	0	0.007	-0.029	43.754	0.004	0.004	0.000	0.000	0.000	0.000
201	A	209	GLU	-1	-0.928	-0.952	45.499	0.069	0.069	0.000	0.000	0.000	0.000
202	A	210	SER	0	0.030	0.012	41.505	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	211	LEU	0	-0.060	-0.014	39.833	0.004	0.004	0.000	0.000	0.000	0.000
204	A	212	THR	0	0.027	0.006	42.677	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	213	SER	0	-0.019	-0.020	40.274	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	214	LEU	0	-0.050	-0.008	40.718	0.000	0.000	0.000	0.000	0.000	0.000
207	A	215	THR	0	-0.044	-0.029	41.901	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	216	GLN	0	-0.008	0.005	41.785	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	217	LEU	0	0.062	0.041	42.511	0.004	0.004	0.000	0.000	0.000	0.000
210	A	218	ASN	0	0.002	0.018	42.553	-0.007	-0.007	0.000	0.000	0.000	0.000
211	A	219	LEU	0	0.058	0.025	43.575	0.002	0.002	0.000	0.000	0.000	0.000
212	A	220	SER	0	-0.037	-0.028	45.970	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	221	ASN	0	-0.068	-0.052	45.974	0.000	0.000	0.000	0.000	0.000	0.000
214	A	222	ASN	0	-0.040	-0.009	44.352	0.001	0.001	0.000	0.000	0.000	0.000
215	A	223	GLN	0	-0.025	-0.011	47.965	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	224	ILE	0	-0.008	0.009	48.363	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	225	THR	0	0.014	-0.009	52.308	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	226	SER	0	-0.051	-0.026	55.175	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	227	LEU	0	0.016	-0.003	51.747	0.002	0.002	0.000	0.000	0.000	0.000
220	A	228	PRO	0	0.006	0.022	53.065	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	229	GLN	0	0.038	-0.001	55.345	0.001	0.001	0.000	0.000	0.000	0.000
222	A	230	GLY	0	0.039	0.006	55.563	0.001	0.001	0.000	0.000	0.000	0.000
223	A	231	LEU	0	-0.068	-0.011	49.180	0.002	0.002	0.000	0.000	0.000	0.000
224	A	232	PHE	0	0.033	-0.020	48.842	0.003	0.003	0.000	0.000	0.000	0.000
225	A	233	GLU	-1	-0.849	-0.889	51.394	0.051	0.051	0.000	0.000	0.000	0.000
226	A	234	SER	0	-0.016	0.008	47.598	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	235	LEU	0	-0.033	-0.011	45.650	0.003	0.003	0.000	0.000	0.000	0.000
228	A	236	THR	0	0.022	-0.001	48.505	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	237	ASN	0	-0.064	-0.025	45.751	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	238	LEU	0	0.016	0.014	46.721	0.002	0.002	0.000	0.000	0.000	0.000
231	A	239	LYS	1	0.842	0.902	45.255	-0.073	-0.073	0.000	0.000	0.000	0.000
232	A	240	GLN	0	-0.030	-0.024	45.321	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	241	LEU	0	0.060	0.037	47.312	0.003	0.003	0.000	0.000	0.000	0.000
234	A	242	ASN	0	0.001	0.024	46.711	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	243	LEU	0	0.083	0.028	48.398	0.001	0.001	0.000	0.000	0.000	0.000
236	A	244	SER	0	-0.039	-0.023	50.285	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	245	GLY	0	0.054	0.012	50.416	0.001	0.001	0.000	0.000	0.000	0.000
238	A	246	ASN	0	-0.043	-0.012	49.369	0.000	0.000	0.000	0.000	0.000	0.000
239	A	247	GLN	0	-0.050	-0.037	52.963	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	248	ILE	0	0.033	0.024	54.451	0.000	0.000	0.000	0.000	0.000	0.000
241	A	249	GLN	0	-0.026	-0.004	57.855	0.000	0.000	0.000	0.000	0.000	0.000
242	A	250	SER	0	-0.004	-0.011	59.641	0.001	0.001	0.000	0.000	0.000	0.000
243	A	251	LEU	0	0.005	0.000	56.633	0.001	0.001	0.000	0.000	0.000	0.000
244	A	252	PRO	0	0.010	0.013	60.456	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	253	GLN	0	-0.029	-0.020	57.951	0.001	0.001	0.000	0.000	0.000	0.000
246	A	254	GLY	0	0.070	0.040	56.000	0.000	0.000	0.000	0.000	0.000	0.000
247	A	255	LEU	0	-0.029	0.012	50.960	0.000	0.000	0.000	0.000	0.000	0.000
248	A	256	HIS	0	0.039	0.024	54.645	0.002	0.002	0.000	0.000	0.000	0.000
249	A	257	GLU	-1	-0.862	-0.939	57.330	0.038	0.038	0.000	0.000	0.000	0.000
250	A	258	SER	0	-0.053	-0.045	55.740	0.000	0.000	0.000	0.000	0.000	0.000
251	A	259	LEU	0	0.031	0.011	53.888	0.000	0.000	0.000	0.000	0.000	0.000
252	A	260	THR	0	-0.026	-0.032	56.809	0.000	0.000	0.000	0.000	0.000	0.000
253	A	261	GLN	0	-0.076	-0.024	60.111	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	262	LEU	0	-0.071	-0.034	54.844	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	263	THR	0	-0.081	-0.039	57.361	-0.001	-0.001	0.000	0.000	0.000	0.000

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