FMO DATABASE

FMODB ID: V5M51

Calculation Name: 4ELO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ELO

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SHV2

Base Structure: X-ray

Registration Date: 2023-09-20

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	308
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4493548.659122
FMO2-HF: Nuclear repulsion	4376810.693406
FMO2-HF: Total energy	-116737.965716
FMO2-MP2: Total energy	-117085.260885

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:23:THR)

Summations of interaction energy for fragment #1(A:23: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.
-26.137	-15.467	6.52	-7.343	-9.846	-0.01

Interaction energy analysis for fragmet #1(A:23:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / q_NPA : -0.011

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	25	THR	0	0.014	0.018	3.337	0.335	2.666	0.083	-0.944	-1.471	0.002
4	A	26	ILE	0	-0.002	-0.001	4.657	0.353	0.375	-0.001	-0.005	-0.015	0.000
5	A	27	TYR	0	0.019	-0.002	8.251	0.312	0.312	0.000	0.000	0.000	0.000
6	A	28	SER	0	0.019	-0.009	11.230	-0.010	-0.010	0.000	0.000	0.000	0.000
7	A	29	GLY	0	0.010	0.004	13.853	0.082	0.082	0.000	0.000	0.000	0.000
8	A	30	ARG	1	0.753	0.859	16.717	0.509	0.509	0.000	0.000	0.000	0.000
9	A	31	GLY	0	0.027	0.005	17.100	-0.012	-0.012	0.000	0.000	0.000	0.000
10	A	32	GLN	0	0.033	-0.010	15.166	-0.047	-0.047	0.000	0.000	0.000	0.000
11	A	33	SER	0	-0.027	-0.015	16.926	-0.015	-0.015	0.000	0.000	0.000	0.000
12	A	34	LEU	0	-0.015	0.011	18.383	0.010	0.010	0.000	0.000	0.000	0.000
13	A	35	VAL	0	0.008	0.015	13.047	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	36	GLU	-1	-0.890	-0.934	13.146	-0.124	-0.124	0.000	0.000	0.000	0.000
15	A	37	PRO	0	0.017	0.007	13.700	0.000	0.000	0.000	0.000	0.000	0.000
16	A	38	LEU	0	0.039	0.030	14.945	0.006	0.006	0.000	0.000	0.000	0.000
17	A	39	VAL	0	-0.025	-0.012	8.698	-0.097	-0.097	0.000	0.000	0.000	0.000
18	A	40	LYS	1	0.961	0.978	10.232	-0.193	-0.193	0.000	0.000	0.000	0.000
19	A	41	GLN	0	0.031	0.028	12.054	0.076	0.076	0.000	0.000	0.000	0.000
20	A	42	PHE	0	0.012	-0.005	6.917	0.017	0.017	0.000	0.000	0.000	0.000
21	A	43	GLU	-1	-0.862	-0.934	6.571	0.356	0.356	0.000	0.000	0.000	0.000
22	A	44	ALA	0	-0.038	-0.013	8.753	0.244	0.244	0.000	0.000	0.000	0.000
23	A	45	GLU	-1	-0.910	-0.952	11.974	-0.207	-0.207	0.000	0.000	0.000	0.000
24	A	46	THR	0	-0.108	-0.055	8.078	-0.154	-0.154	0.000	0.000	0.000	0.000
25	A	47	GLY	0	0.016	0.019	8.214	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	48	ILE	0	-0.097	-0.049	2.759	-0.019	0.595	0.110	-0.166	-0.557	-0.001
27	A	49	ARG	1	0.963	0.984	2.131	-21.626	-16.732	2.013	-2.821	-4.087	0.028
28	A	50	VAL	0	-0.023	-0.028	2.351	-7.061	-5.260	4.305	-3.147	-2.959	-0.038
29	A	51	GLN	0	-0.023	0.000	3.798	1.586	2.052	0.010	-0.090	-0.386	0.000
30	A	52	VAL	0	0.013	0.001	5.330	-0.600	-0.591	-0.001	0.000	-0.008	0.000
31	A	53	ARG	1	0.939	0.986	8.644	0.747	0.747	0.000	0.000	0.000	0.000
32	A	54	TYR	0	0.046	0.014	11.061	-0.087	-0.087	0.000	0.000	0.000	0.000
33	A	55	SER	0	-0.020	-0.009	14.526	0.064	0.064	0.000	0.000	0.000	0.000
34	A	56	THR	0	0.025	0.010	17.134	-0.016	-0.016	0.000	0.000	0.000	0.000
35	A	57	ASP	-1	-0.695	-0.864	19.016	-0.503	-0.503	0.000	0.000	0.000	0.000
36	A	58	ALA	0	-0.004	0.001	20.111	-0.020	-0.020	0.000	0.000	0.000	0.000
37	A	59	GLN	0	0.055	0.022	19.263	-0.019	-0.019	0.000	0.000	0.000	0.000
38	A	60	ILE	0	-0.019	0.003	14.858	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	61	LEU	0	-0.025	-0.006	17.253	-0.033	-0.033	0.000	0.000	0.000	0.000
40	A	62	ALA	0	0.012	0.006	19.671	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	63	ALA	0	0.018	0.003	15.881	0.012	0.012	0.000	0.000	0.000	0.000
42	A	64	LEU	0	-0.022	-0.008	13.348	-0.022	-0.022	0.000	0.000	0.000	0.000
43	A	65	GLN	0	-0.075	-0.041	16.818	0.033	0.033	0.000	0.000	0.000	0.000
44	A	66	GLU	-1	-0.925	-0.956	18.240	-0.233	-0.233	0.000	0.000	0.000	0.000
45	A	67	GLU	-1	-0.926	-0.976	13.907	-0.385	-0.385	0.000	0.000	0.000	0.000
46	A	68	GLY	0	0.031	0.028	16.969	0.016	0.016	0.000	0.000	0.000	0.000
47	A	69	SER	0	-0.104	-0.074	15.970	-0.076	-0.076	0.000	0.000	0.000	0.000
48	A	70	ARG	1	0.921	0.966	14.549	0.259	0.259	0.000	0.000	0.000	0.000
49	A	71	SER	0	0.002	0.019	11.892	-0.041	-0.041	0.000	0.000	0.000	0.000
50	A	72	PRO	0	0.023	0.008	7.139	-0.119	-0.119	0.000	0.000	0.000	0.000
51	A	73	ALA	0	-0.056	-0.023	6.827	-0.650	-0.650	0.000	0.000	0.000	0.000
52	A	74	ASP	-1	-0.729	-0.840	5.139	-5.596	-5.579	-0.001	-0.001	-0.015	0.000
53	A	75	LEU	0	-0.015	-0.018	8.404	0.337	0.337	0.000	0.000	0.000	0.000
54	A	76	PHE	0	-0.024	0.004	10.758	0.057	0.057	0.000	0.000	0.000	0.000
55	A	77	TRP	0	0.028	0.001	12.960	0.019	0.019	0.000	0.000	0.000	0.000
56	A	78	ALA	0	0.021	0.016	14.991	0.058	0.058	0.000	0.000	0.000	0.000
57	A	79	ASN	0	-0.021	-0.023	18.356	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	80	THR	0	-0.013	-0.024	21.291	0.034	0.034	0.000	0.000	0.000	0.000
59	A	81	ALA	0	0.054	0.020	22.642	-0.032	-0.032	0.000	0.000	0.000	0.000
60	A	82	GLY	0	0.042	0.035	24.651	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	83	ALA	0	0.002	-0.002	21.120	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	84	LEU	0	-0.007	-0.002	17.969	-0.030	-0.030	0.000	0.000	0.000	0.000
63	A	85	GLY	0	0.046	0.031	21.382	-0.018	-0.018	0.000	0.000	0.000	0.000
64	A	86	GLN	0	-0.010	-0.001	23.287	0.001	0.001	0.000	0.000	0.000	0.000
65	A	87	ALA	0	0.015	-0.004	18.907	0.004	0.004	0.000	0.000	0.000	0.000
66	A	88	SER	0	-0.038	-0.015	20.993	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	89	ALA	0	0.023	0.013	22.651	0.012	0.012	0.000	0.000	0.000	0.000
68	A	90	LYS	1	0.850	0.943	22.105	0.356	0.356	0.000	0.000	0.000	0.000
69	A	91	GLY	0	-0.003	0.009	22.575	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	92	LEU	0	0.000	-0.016	17.349	-0.035	-0.035	0.000	0.000	0.000	0.000
71	A	93	LEU	0	-0.031	0.000	16.587	-0.119	-0.119	0.000	0.000	0.000	0.000
72	A	94	ARG	1	0.928	0.957	15.287	1.058	1.058	0.000	0.000	0.000	0.000
73	A	95	PRO	0	-0.003	-0.002	18.286	-0.025	-0.025	0.000	0.000	0.000	0.000
74	A	96	LEU	0	-0.011	0.005	16.854	-0.083	-0.083	0.000	0.000	0.000	0.000
75	A	97	GLY	0	0.011	0.001	19.628	0.062	0.062	0.000	0.000	0.000	0.000
76	A	98	GLU	-1	-0.914	-0.973	21.476	-0.397	-0.397	0.000	0.000	0.000	0.000
77	A	99	THR	0	0.063	0.038	20.271	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	100	LEU	0	-0.064	-0.037	16.719	0.009	0.009	0.000	0.000	0.000	0.000
79	A	101	LEU	0	-0.024	-0.032	20.421	0.023	0.023	0.000	0.000	0.000	0.000
80	A	102	GLU	-1	-0.934	-0.946	23.405	-0.352	-0.352	0.000	0.000	0.000	0.000
81	A	103	LYS	1	0.878	0.949	19.795	0.580	0.580	0.000	0.000	0.000	0.000
82	A	104	PRO	0	-0.045	-0.017	23.284	0.025	0.025	0.000	0.000	0.000	0.000
83	A	105	ILE	0	-0.034	-0.017	25.890	0.016	0.016	0.000	0.000	0.000	0.000
84	A	106	ALA	0	0.010	0.002	28.883	0.018	0.018	0.000	0.000	0.000	0.000
85	A	107	PHE	0	0.012	-0.018	27.642	-0.021	-0.021	0.000	0.000	0.000	0.000
86	A	108	VAL	0	-0.004	0.006	25.436	-0.030	-0.030	0.000	0.000	0.000	0.000
87	A	109	PRO	0	-0.018	0.024	23.703	0.034	0.034	0.000	0.000	0.000	0.000
88	A	110	ALA	0	0.072	0.014	27.039	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	111	SER	0	-0.046	-0.013	25.169	-0.018	-0.018	0.000	0.000	0.000	0.000
90	A	112	ARG	1	0.966	0.983	24.795	0.407	0.407	0.000	0.000	0.000	0.000
91	A	113	THR	0	-0.016	-0.028	21.030	-0.048	-0.048	0.000	0.000	0.000	0.000
92	A	114	TRP	0	-0.045	-0.046	19.229	-0.085	-0.085	0.000	0.000	0.000	0.000
93	A	115	VAL	0	0.011	0.009	18.259	0.059	0.059	0.000	0.000	0.000	0.000
94	A	116	PRO	0	0.013	0.017	20.307	-0.038	-0.038	0.000	0.000	0.000	0.000
95	A	117	VAL	0	-0.021	-0.019	18.340	-0.018	-0.018	0.000	0.000	0.000	0.000
96	A	118	THR	0	-0.017	-0.015	21.733	0.026	0.026	0.000	0.000	0.000	0.000
97	A	119	VAL	0	0.014	0.015	24.495	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	120	ARG	1	0.854	0.917	25.516	0.321	0.321	0.000	0.000	0.000	0.000
99	A	121	LEU	0	0.047	0.039	29.687	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	122	ARG	1	0.829	0.904	33.253	0.178	0.178	0.000	0.000	0.000	0.000
101	A	123	VAL	0	0.039	0.023	35.301	0.002	0.002	0.000	0.000	0.000	0.000
102	A	124	LEU	0	-0.027	-0.010	38.379	0.000	0.000	0.000	0.000	0.000	0.000
103	A	125	ALA	0	0.014	0.011	39.559	0.003	0.003	0.000	0.000	0.000	0.000
104	A	126	TYR	0	0.028	0.001	41.545	0.002	0.002	0.000	0.000	0.000	0.000
105	A	127	ASN	0	0.103	0.050	45.052	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	128	PRO	0	-0.021	-0.016	46.373	0.002	0.002	0.000	0.000	0.000	0.000
107	A	129	ASP	-1	-0.873	-0.926	49.445	-0.056	-0.056	0.000	0.000	0.000	0.000
108	A	130	ARG	1	0.792	0.910	50.693	0.057	0.057	0.000	0.000	0.000	0.000
109	A	131	ILE	0	-0.065	-0.031	49.076	0.001	0.001	0.000	0.000	0.000	0.000
110	A	132	LYS	1	0.946	0.977	51.241	0.061	0.061	0.000	0.000	0.000	0.000
111	A	133	ALA	0	0.015	0.010	49.262	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	134	GLU	-1	-0.877	-0.957	50.498	-0.077	-0.077	0.000	0.000	0.000	0.000
113	A	135	GLU	-1	-0.933	-0.970	53.121	-0.065	-0.065	0.000	0.000	0.000	0.000
114	A	136	LEU	0	-0.070	-0.015	46.856	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	137	PRO	0	0.007	0.017	48.066	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	138	GLU	-1	-0.854	-0.949	48.044	-0.106	-0.106	0.000	0.000	0.000	0.000
117	A	139	SER	0	-0.060	-0.032	46.092	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	140	LEU	0	0.031	0.008	40.833	0.005	0.005	0.000	0.000	0.000	0.000
119	A	141	LEU	0	-0.022	-0.019	44.902	0.004	0.004	0.000	0.000	0.000	0.000
120	A	142	ASP	-1	-0.917	-0.956	47.090	-0.091	-0.091	0.000	0.000	0.000	0.000
121	A	143	LEU	0	-0.028	-0.015	44.727	0.004	0.004	0.000	0.000	0.000	0.000
122	A	144	PRO	0	-0.005	-0.016	47.517	0.005	0.005	0.000	0.000	0.000	0.000
123	A	145	ARG	1	0.950	0.977	50.192	0.084	0.084	0.000	0.000	0.000	0.000
124	A	146	PHE	0	0.075	0.046	50.346	0.003	0.003	0.000	0.000	0.000	0.000
125	A	147	ALA	0	0.035	0.006	50.110	0.003	0.003	0.000	0.000	0.000	0.000
126	A	148	ARG	1	0.904	0.951	52.221	0.077	0.077	0.000	0.000	0.000	0.000
127	A	149	GLU	-1	-0.934	-0.962	55.268	-0.067	-0.067	0.000	0.000	0.000	0.000
128	A	150	LYS	1	0.877	0.959	53.737	0.066	0.066	0.000	0.000	0.000	0.000
129	A	151	GLY	0	0.007	0.013	56.258	0.002	0.002	0.000	0.000	0.000	0.000
130	A	152	LEU	0	-0.058	-0.039	50.278	0.001	0.001	0.000	0.000	0.000	0.000
131	A	153	VAL	0	0.027	0.018	51.334	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	154	GLY	0	-0.018	0.001	50.097	0.003	0.003	0.000	0.000	0.000	0.000
133	A	155	ARG	1	0.780	0.873	49.185	0.059	0.059	0.000	0.000	0.000	0.000
134	A	156	VAL	0	0.029	0.028	45.000	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	157	GLY	0	0.016	0.020	42.645	0.002	0.002	0.000	0.000	0.000	0.000
136	A	158	TRP	0	0.040	-0.037	39.801	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	159	THR	0	0.020	-0.010	34.784	0.003	0.003	0.000	0.000	0.000	0.000
138	A	160	PRO	0	0.033	0.031	35.326	-0.012	-0.012	0.000	0.000	0.000	0.000
139	A	161	THR	0	0.026	0.010	32.735	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	162	TYR	0	-0.008	0.016	28.421	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	163	SER	0	0.060	0.017	26.404	0.004	0.004	0.000	0.000	0.000	0.000
142	A	164	SER	0	0.038	0.018	28.762	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	165	PHE	0	0.002	0.019	30.692	0.003	0.003	0.000	0.000	0.000	0.000
144	A	166	GLN	0	-0.005	-0.021	31.199	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	167	ASP	-1	-0.854	-0.927	28.719	-0.266	-0.266	0.000	0.000	0.000	0.000
146	A	168	MET	0	-0.018	0.009	32.115	0.003	0.003	0.000	0.000	0.000	0.000
147	A	169	VAL	0	0.015	0.007	35.391	0.006	0.006	0.000	0.000	0.000	0.000
148	A	170	ALA	0	0.003	-0.002	33.509	0.005	0.005	0.000	0.000	0.000	0.000
149	A	171	GLY	0	0.025	0.002	35.405	0.000	0.000	0.000	0.000	0.000	0.000
150	A	172	MET	0	-0.039	-0.013	36.517	0.005	0.005	0.000	0.000	0.000	0.000
151	A	173	ILE	0	-0.033	-0.002	37.831	0.005	0.005	0.000	0.000	0.000	0.000
152	A	174	ALA	0	-0.065	-0.035	36.778	0.003	0.003	0.000	0.000	0.000	0.000
153	A	175	LEU	0	-0.021	-0.009	38.938	0.002	0.002	0.000	0.000	0.000	0.000
154	A	176	TYR	0	-0.001	-0.003	41.521	0.004	0.004	0.000	0.000	0.000	0.000
155	A	177	GLY	0	0.038	0.035	42.815	0.007	0.007	0.000	0.000	0.000	0.000
156	A	178	GLU	-1	-0.935	-0.992	42.498	-0.126	-0.126	0.000	0.000	0.000	0.000
157	A	179	GLU	-1	-0.813	-0.909	43.679	-0.101	-0.101	0.000	0.000	0.000	0.000
158	A	180	LYS	1	0.906	0.949	46.608	0.105	0.105	0.000	0.000	0.000	0.000
159	A	181	THR	0	-0.014	-0.009	40.842	0.000	0.000	0.000	0.000	0.000	0.000
160	A	182	ARG	1	0.779	0.868	44.259	0.105	0.105	0.000	0.000	0.000	0.000
161	A	183	GLU	-1	-0.868	-0.923	45.826	-0.089	-0.089	0.000	0.000	0.000	0.000
162	A	184	TRP	0	0.018	0.003	41.313	0.002	0.002	0.000	0.000	0.000	0.000
163	A	185	LEU	0	-0.006	-0.012	40.829	0.003	0.003	0.000	0.000	0.000	0.000
164	A	186	LEU	0	0.001	-0.005	45.005	0.004	0.004	0.000	0.000	0.000	0.000
165	A	187	ALA	0	0.001	0.008	48.264	0.005	0.005	0.000	0.000	0.000	0.000
166	A	188	MET	0	0.004	0.000	43.651	0.004	0.004	0.000	0.000	0.000	0.000
167	A	189	LYS	1	0.885	0.948	45.273	0.086	0.086	0.000	0.000	0.000	0.000
168	A	190	ALA	0	-0.025	-0.004	47.659	0.004	0.004	0.000	0.000	0.000	0.000
169	A	191	LEU	0	-0.050	-0.012	48.333	0.004	0.004	0.000	0.000	0.000	0.000
170	A	192	ALA	0	-0.002	0.006	49.235	0.002	0.002	0.000	0.000	0.000	0.000
171	A	193	PRO	0	-0.026	0.004	44.593	0.002	0.002	0.000	0.000	0.000	0.000
172	A	194	LYS	1	0.896	0.940	44.231	0.062	0.062	0.000	0.000	0.000	0.000
173	A	195	ALA	0	-0.022	-0.013	39.766	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	196	TYR	0	-0.055	-0.068	37.849	0.002	0.002	0.000	0.000	0.000	0.000
175	A	197	PRO	0	0.014	0.005	34.236	-0.008	-0.008	0.000	0.000	0.000	0.000
176	A	198	SER	0	-0.003	-0.010	31.973	-0.011	-0.011	0.000	0.000	0.000	0.000
177	A	199	ASN	0	0.049	0.023	31.583	0.007	0.007	0.000	0.000	0.000	0.000
178	A	200	PRO	0	0.008	0.000	31.753	0.004	0.004	0.000	0.000	0.000	0.000
179	A	201	ALA	0	0.021	0.024	34.930	0.007	0.007	0.000	0.000	0.000	0.000
180	A	202	MET	0	-0.008	0.045	37.179	0.003	0.003	0.000	0.000	0.000	0.000
181	A	203	LEU	0	-0.039	-0.029	36.428	0.003	0.003	0.000	0.000	0.000	0.000
182	A	204	ASP	-1	-0.847	-0.915	38.946	-0.054	-0.054	0.000	0.000	0.000	0.000
183	A	205	ALA	0	0.064	0.036	40.652	0.005	0.005	0.000	0.000	0.000	0.000
184	A	206	ILE	0	-0.036	-0.018	41.208	0.003	0.003	0.000	0.000	0.000	0.000
185	A	207	ARG	1	0.810	0.904	42.233	0.058	0.058	0.000	0.000	0.000	0.000
186	A	208	ALA	0	-0.059	-0.026	44.665	0.004	0.004	0.000	0.000	0.000	0.000
187	A	209	GLY	0	-0.038	-0.008	46.640	0.004	0.004	0.000	0.000	0.000	0.000
188	A	210	GLU	-1	-0.822	-0.893	44.834	-0.057	-0.057	0.000	0.000	0.000	0.000
189	A	211	VAL	0	-0.067	-0.038	43.832	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	212	ASP	-1	-0.743	-0.876	46.840	-0.063	-0.063	0.000	0.000	0.000	0.000
191	A	213	LEU	0	0.001	-0.011	44.646	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	214	GLY	0	0.056	0.028	41.597	0.003	0.003	0.000	0.000	0.000	0.000
193	A	215	SER	0	-0.025	0.012	38.487	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	216	THR	0	-0.002	-0.025	35.009	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	217	ASN	0	0.005	-0.005	29.419	0.000	0.000	0.000	0.000	0.000	0.000
196	A	218	HIS	0	0.105	0.038	30.079	0.006	0.006	0.000	0.000	0.000	0.000
197	A	219	TYR	0	0.015	0.011	27.667	0.004	0.004	0.000	0.000	0.000	0.000
198	A	220	TYR	0	-0.049	-0.040	29.039	0.008	0.008	0.000	0.000	0.000	0.000
199	A	221	VAL	0	0.065	0.028	33.351	0.011	0.011	0.000	0.000	0.000	0.000
200	A	222	VAL	0	-0.006	0.008	32.933	0.009	0.009	0.000	0.000	0.000	0.000
201	A	223	ARG	1	0.839	0.915	26.232	0.191	0.191	0.000	0.000	0.000	0.000
202	A	224	PHE	0	0.033	0.008	33.644	0.009	0.009	0.000	0.000	0.000	0.000
203	A	225	ARG	1	0.846	0.925	37.021	0.114	0.114	0.000	0.000	0.000	0.000
204	A	226	ARG	1	0.750	0.855	29.715	0.155	0.155	0.000	0.000	0.000	0.000
205	A	227	ALA	0	-0.030	-0.002	36.121	0.006	0.006	0.000	0.000	0.000	0.000
206	A	228	GLY	0	0.022	0.022	37.672	0.007	0.007	0.000	0.000	0.000	0.000
207	A	229	TYR	0	-0.045	-0.023	39.486	0.005	0.005	0.000	0.000	0.000	0.000
208	A	230	ARG	1	0.922	0.962	41.629	0.057	0.057	0.000	0.000	0.000	0.000
209	A	231	LEU	0	0.032	0.012	39.632	0.002	0.002	0.000	0.000	0.000	0.000
210	A	232	GLY	0	0.015	0.015	42.867	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	233	MET	0	-0.046	-0.035	37.471	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	234	HIS	0	-0.008	0.008	41.992	0.001	0.001	0.000	0.000	0.000	0.000
213	A	235	HIS	0	0.009	-0.004	38.052	-0.009	-0.009	0.000	0.000	0.000	0.000
214	A	236	PHE	0	0.006	0.004	41.536	0.006	0.006	0.000	0.000	0.000	0.000
215	A	237	ARG	1	0.954	0.987	43.696	0.107	0.107	0.000	0.000	0.000	0.000
216	A	238	ASP	-1	-0.853	-0.934	42.608	-0.148	-0.148	0.000	0.000	0.000	0.000
217	A	239	GLY	0	-0.060	-0.034	41.251	0.004	0.004	0.000	0.000	0.000	0.000
218	A	240	ASP	-1	-0.773	-0.879	41.895	-0.134	-0.134	0.000	0.000	0.000	0.000
219	A	241	ALA	0	0.029	0.000	39.454	-0.009	-0.009	0.000	0.000	0.000	0.000
220	A	242	GLY	0	-0.038	-0.025	38.484	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	243	ASN	0	-0.052	-0.022	38.033	0.002	0.002	0.000	0.000	0.000	0.000
222	A	244	LEU	0	-0.023	-0.017	32.326	-0.009	-0.009	0.000	0.000	0.000	0.000
223	A	245	ALA	0	0.041	0.019	31.362	0.000	0.000	0.000	0.000	0.000	0.000
224	A	246	LEU	0	-0.085	-0.041	28.329	-0.010	-0.010	0.000	0.000	0.000	0.000
225	A	247	VAL	0	0.026	0.003	24.593	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	248	THR	0	-0.042	-0.017	21.173	-0.026	-0.026	0.000	0.000	0.000	0.000
227	A	249	GLY	0	0.070	0.010	20.069	0.015	0.015	0.000	0.000	0.000	0.000
228	A	250	ALA	0	-0.017	-0.003	14.803	-0.031	-0.031	0.000	0.000	0.000	0.000
229	A	251	GLY	0	0.050	0.026	15.556	0.057	0.057	0.000	0.000	0.000	0.000
230	A	252	LEU	0	-0.025	-0.003	12.246	-0.138	-0.138	0.000	0.000	0.000	0.000
231	A	253	LEU	0	0.026	0.018	11.209	0.236	0.236	0.000	0.000	0.000	0.000
232	A	254	LYS	1	0.858	0.917	13.224	0.461	0.461	0.000	0.000	0.000	0.000
233	A	255	THR	0	-0.009	0.004	11.482	0.045	0.045	0.000	0.000	0.000	0.000
234	A	256	SER	0	-0.089	-0.048	8.346	-0.054	-0.054	0.000	0.000	0.000	0.000
235	A	257	LYS	1	0.958	0.974	7.149	1.523	1.523	0.000	0.000	0.000	0.000
236	A	258	ASN	0	-0.033	-0.017	3.772	-1.131	-0.666	0.003	-0.165	-0.302	-0.001
237	A	259	LEU	0	0.050	0.018	6.253	-0.086	-0.086	0.000	0.000	0.000	0.000
238	A	260	ALA	0	0.027	0.019	8.419	0.182	0.182	0.000	0.000	0.000	0.000
239	A	261	ALA	0	0.051	0.020	4.761	0.343	0.394	-0.001	-0.004	-0.046	0.000
240	A	262	ALA	0	0.043	0.015	6.705	0.462	0.462	0.000	0.000	0.000	0.000
241	A	263	THR	0	0.028	0.003	9.028	0.514	0.514	0.000	0.000	0.000	0.000
242	A	264	ARG	1	0.917	0.972	9.078	1.291	1.291	0.000	0.000	0.000	0.000
243	A	265	PHE	0	0.043	0.016	9.278	0.284	0.284	0.000	0.000	0.000	0.000
244	A	266	LEU	0	0.020	0.004	11.139	0.264	0.264	0.000	0.000	0.000	0.000
245	A	267	THR	0	-0.039	-0.034	14.093	0.205	0.205	0.000	0.000	0.000	0.000
246	A	268	TYR	0	-0.050	-0.019	13.214	0.089	0.089	0.000	0.000	0.000	0.000
247	A	269	LEU	0	0.013	0.026	14.527	0.134	0.134	0.000	0.000	0.000	0.000
248	A	270	LEU	0	0.004	0.002	16.938	0.089	0.089	0.000	0.000	0.000	0.000
249	A	271	SER	0	-0.049	-0.021	18.129	0.080	0.080	0.000	0.000	0.000	0.000
250	A	272	PRO	0	0.063	0.014	20.080	0.006	0.006	0.000	0.000	0.000	0.000
251	A	273	GLN	0	0.014	0.012	18.581	-0.017	-0.017	0.000	0.000	0.000	0.000
252	A	274	ALA	0	0.031	0.021	17.820	0.024	0.024	0.000	0.000	0.000	0.000
253	A	275	GLN	0	-0.017	-0.023	19.842	0.065	0.065	0.000	0.000	0.000	0.000
254	A	276	GLN	0	0.035	0.029	22.965	0.022	0.022	0.000	0.000	0.000	0.000
255	A	277	TYR	0	-0.017	-0.023	19.299	0.041	0.041	0.000	0.000	0.000	0.000
256	A	278	PHE	0	0.000	-0.016	18.383	0.018	0.018	0.000	0.000	0.000	0.000
257	A	279	VAL	0	0.030	0.029	23.841	0.020	0.020	0.000	0.000	0.000	0.000
258	A	280	GLY	0	0.006	0.009	26.614	0.023	0.023	0.000	0.000	0.000	0.000
259	A	281	ASN	0	-0.002	0.005	23.663	0.005	0.005	0.000	0.000	0.000	0.000
260	A	282	ILE	0	-0.057	-0.005	22.025	0.012	0.012	0.000	0.000	0.000	0.000
261	A	283	GLY	0	0.047	0.022	25.771	0.014	0.014	0.000	0.000	0.000	0.000
262	A	284	GLU	-1	-0.834	-0.877	24.122	-0.335	-0.335	0.000	0.000	0.000	0.000
263	A	285	TYR	0	0.002	-0.003	27.945	0.008	0.008	0.000	0.000	0.000	0.000
264	A	286	PRO	0	0.012	0.016	25.927	-0.027	-0.027	0.000	0.000	0.000	0.000
265	A	287	LEU	0	-0.010	-0.015	24.624	0.019	0.019	0.000	0.000	0.000	0.000
266	A	288	VAL	0	0.016	0.025	23.684	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	289	LYS	1	0.977	0.981	26.955	0.264	0.264	0.000	0.000	0.000	0.000
268	A	290	GLY	0	0.009	-0.001	27.316	-0.017	-0.017	0.000	0.000	0.000	0.000
269	A	291	VAL	0	-0.011	-0.002	26.156	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	292	ALA	0	-0.017	-0.018	28.838	0.010	0.010	0.000	0.000	0.000	0.000
271	A	293	LEU	0	-0.008	-0.018	30.950	-0.006	-0.006	0.000	0.000	0.000	0.000
272	A	294	ASP	-1	-0.818	-0.917	33.195	-0.133	-0.133	0.000	0.000	0.000	0.000
273	A	295	PRO	0	0.041	0.023	34.930	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	296	ASN	0	-0.064	-0.025	36.224	0.005	0.005	0.000	0.000	0.000	0.000
275	A	297	LEU	0	-0.053	-0.023	31.538	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	298	LEU	0	-0.001	0.031	36.294	0.006	0.006	0.000	0.000	0.000	0.000
277	A	299	PRO	0	0.084	0.017	36.197	-0.011	-0.011	0.000	0.000	0.000	0.000
278	A	300	LEU	0	0.042	0.020	30.413	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	301	GLU	-1	-0.904	-0.966	34.204	-0.213	-0.213	0.000	0.000	0.000	0.000
280	A	302	GLU	-1	-0.882	-0.948	36.582	-0.149	-0.149	0.000	0.000	0.000	0.000
281	A	303	ALA	0	-0.029	-0.011	34.475	0.004	0.004	0.000	0.000	0.000	0.000
282	A	304	LEU	0	-0.036	-0.015	33.453	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	305	ALA	0	0.010	0.027	35.686	0.001	0.001	0.000	0.000	0.000	0.000
284	A	306	LYS	1	0.958	0.968	39.090	0.144	0.144	0.000	0.000	0.000	0.000
285	A	307	SER	0	-0.045	-0.014	35.478	0.002	0.002	0.000	0.000	0.000	0.000
286	A	308	PRO	0	-0.020	0.023	36.430	0.002	0.002	0.000	0.000	0.000	0.000
287	A	309	LYS	1	0.836	0.895	36.747	0.173	0.173	0.000	0.000	0.000	0.000
288	A	310	LEU	0	-0.003	0.001	34.960	0.005	0.005	0.000	0.000	0.000	0.000
289	A	311	ASP	-1	-0.836	-0.924	31.026	-0.311	-0.311	0.000	0.000	0.000	0.000
290	A	312	LEU	0	0.005	-0.015	29.167	0.000	0.000	0.000	0.000	0.000	0.000
291	A	313	GLU	-1	-0.844	-0.909	25.546	-0.440	-0.440	0.000	0.000	0.000	0.000
292	A	314	LYS	1	0.893	0.945	28.250	0.262	0.262	0.000	0.000	0.000	0.000
293	A	315	LEU	0	0.022	0.023	30.413	0.020	0.020	0.000	0.000	0.000	0.000
294	A	316	PRO	0	-0.016	0.011	31.257	-0.009	-0.009	0.000	0.000	0.000	0.000
295	A	317	LEU	0	0.032	-0.001	28.076	0.016	0.016	0.000	0.000	0.000	0.000
296	A	318	ASP	-1	-0.873	-0.936	30.460	-0.216	-0.216	0.000	0.000	0.000	0.000
297	A	319	ARG	1	0.925	0.951	32.960	0.181	0.181	0.000	0.000	0.000	0.000
298	A	320	ALA	0	0.045	0.021	34.498	0.012	0.012	0.000	0.000	0.000	0.000
299	A	321	LEU	0	-0.014	-0.008	30.626	0.013	0.013	0.000	0.000	0.000	0.000
300	A	322	ARG	1	0.880	0.947	35.300	0.132	0.132	0.000	0.000	0.000	0.000
301	A	323	LEU	0	0.033	0.022	38.010	0.009	0.009	0.000	0.000	0.000	0.000
302	A	324	LEU	0	0.008	0.004	35.941	0.008	0.008	0.000	0.000	0.000	0.000
303	A	325	ARG	1	0.940	0.977	33.120	0.152	0.152	0.000	0.000	0.000	0.000
304	A	326	GLU	-1	-0.813	-0.875	40.059	-0.098	-0.098	0.000	0.000	0.000	0.000
305	A	327	THR	0	-0.048	-0.040	42.580	0.006	0.006	0.000	0.000	0.000	0.000
306	A	328	GLY	0	0.026	0.014	43.362	0.005	0.005	0.000	0.000	0.000	0.000
307	A	329	VAL	0	-0.084	-0.035	39.762	0.003	0.003	0.000	0.000	0.000	0.000
308	A	330	LEU	0	-0.044	-0.023	34.998	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:23:THR)