FMO DATABASE

FMODB ID: MV28Z

Calculation Name: 4U4E-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4U4E

Chain ID: A

ChEMBL ID:

UniProt ID: D1C159

Base Structure: X-ray

Registration Date: 2023-06-26

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	361
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5507612.039813
FMO2-HF: Nuclear repulsion	5372837.291475
FMO2-HF: Total energy	-134774.748338
FMO2-MP2: Total energy	-135161.70665

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:3:THR)

Summations of interaction energy for fragment #1(A:3: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.
-4.685	-0.902	0.201	-1.547	-2.438	0.006

Interaction energy analysis for fragmet #1(A:3:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : -0.006

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	5	SER	0	-0.068	-0.025	3.095	-5.235	-2.521	0.128	-1.256	-1.586	0.005
4	A	6	GLY	0	0.042	0.015	4.558	-1.485	-1.349	-0.001	-0.012	-0.124	0.000
5	A	7	LYS	1	0.883	0.948	3.012	-0.237	0.417	0.072	-0.200	-0.526	0.001
6	A	8	THR	0	-0.030	-0.008	7.715	-0.016	-0.016	0.000	0.000	0.000	0.000
7	A	9	ALA	0	0.024	-0.005	10.760	0.062	0.062	0.000	0.000	0.000	0.000
8	A	10	ILE	0	-0.009	-0.003	13.717	-0.013	-0.013	0.000	0.000	0.000	0.000
9	A	11	VAL	0	0.001	-0.009	17.043	-0.033	-0.033	0.000	0.000	0.000	0.000
10	A	12	GLY	0	0.006	0.014	19.911	-0.034	-0.034	0.000	0.000	0.000	0.000
11	A	13	VAL	0	-0.072	-0.040	21.749	0.038	0.038	0.000	0.000	0.000	0.000
12	A	14	ALA	0	0.018	0.018	24.320	-0.023	-0.023	0.000	0.000	0.000	0.000
13	A	15	GLU	-1	-0.821	-0.869	27.765	0.195	0.195	0.000	0.000	0.000	0.000
14	A	16	SER	0	-0.049	-0.055	30.310	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	17	ASP	-1	-0.875	-0.933	33.127	0.128	0.128	0.000	0.000	0.000	0.000
16	A	18	GLN	0	-0.111	-0.064	36.340	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	19	ILE	0	-0.014	-0.007	33.223	0.008	0.008	0.000	0.000	0.000	0.000
18	A	20	GLY	0	0.021	0.010	36.574	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	21	LYS	1	0.908	0.949	38.565	-0.093	-0.093	0.000	0.000	0.000	0.000
20	A	22	VAL	0	-0.026	-0.018	38.395	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	23	PRO	0	0.007	-0.003	41.399	0.002	0.002	0.000	0.000	0.000	0.000
22	A	24	ASP	-1	-0.911	-0.964	43.678	0.091	0.091	0.000	0.000	0.000	0.000
23	A	25	LYS	1	0.909	0.965	38.719	-0.118	-0.118	0.000	0.000	0.000	0.000
24	A	26	PRO	0	0.013	0.008	38.395	0.005	0.005	0.000	0.000	0.000	0.000
25	A	27	ALA	0	0.041	0.008	33.460	0.003	0.003	0.000	0.000	0.000	0.000
26	A	28	ILE	0	0.017	0.012	33.289	0.008	0.008	0.000	0.000	0.000	0.000
27	A	29	ALA	0	0.022	0.011	33.831	0.004	0.004	0.000	0.000	0.000	0.000
28	A	30	LEU	0	-0.006	-0.001	33.543	0.001	0.001	0.000	0.000	0.000	0.000
29	A	31	HIS	0	-0.023	0.000	27.718	0.013	0.013	0.000	0.000	0.000	0.000
30	A	32	ALA	0	-0.001	0.002	30.112	0.008	0.008	0.000	0.000	0.000	0.000
31	A	33	GLU	-1	-0.753	-0.850	31.736	0.138	0.138	0.000	0.000	0.000	0.000
32	A	34	ALA	0	0.007	0.011	28.702	0.000	0.000	0.000	0.000	0.000	0.000
33	A	35	ALA	0	0.002	-0.005	27.209	0.008	0.008	0.000	0.000	0.000	0.000
34	A	36	LEU	0	-0.014	-0.011	27.994	0.002	0.002	0.000	0.000	0.000	0.000
35	A	37	ASN	0	-0.006	-0.010	30.255	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	38	ALA	0	-0.041	-0.020	24.825	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	39	LEU	0	-0.046	-0.027	24.716	0.004	0.004	0.000	0.000	0.000	0.000
38	A	40	GLU	-1	-0.905	-0.942	26.837	0.112	0.112	0.000	0.000	0.000	0.000
39	A	41	GLU	-1	-0.802	-0.893	25.319	0.194	0.194	0.000	0.000	0.000	0.000
40	A	42	ALA	0	0.019	0.009	23.227	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	43	GLY	0	-0.058	-0.026	25.116	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	44	LEU	0	-0.062	-0.015	22.212	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	45	THR	0	-0.036	-0.029	26.912	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	46	LEU	0	0.065	0.008	27.393	0.010	0.010	0.000	0.000	0.000	0.000
45	A	47	ARG	1	0.927	0.963	28.177	-0.099	-0.099	0.000	0.000	0.000	0.000
46	A	48	ASP	-1	-0.862	-0.930	24.331	0.137	0.137	0.000	0.000	0.000	0.000
47	A	49	VAL	0	-0.033	-0.006	23.204	0.017	0.017	0.000	0.000	0.000	0.000
48	A	50	ASP	-1	-0.694	-0.829	20.681	0.259	0.259	0.000	0.000	0.000	0.000
49	A	51	GLY	0	-0.017	-0.017	19.899	0.012	0.012	0.000	0.000	0.000	0.000
50	A	52	LEU	0	-0.004	0.011	20.973	0.001	0.001	0.000	0.000	0.000	0.000
51	A	53	LEU	0	-0.067	-0.033	16.922	0.015	0.015	0.000	0.000	0.000	0.000
52	A	54	THR	0	0.019	0.000	21.562	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	55	ALA	0	-0.022	-0.012	23.862	0.014	0.014	0.000	0.000	0.000	0.000
54	A	56	GLY	0	0.050	0.026	25.700	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	57	ILE	0	-0.010	-0.004	28.606	-0.018	-0.018	0.000	0.000	0.000	0.000
56	A	58	SER	0	0.019	0.030	28.197	0.025	0.025	0.000	0.000	0.000	0.000
57	A	59	PRO	0	0.045	0.019	24.970	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	60	LEU	0	0.001	0.007	27.310	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	61	GLU	-1	-0.907	-0.960	30.063	0.144	0.144	0.000	0.000	0.000	0.000
60	A	62	LEU	0	-0.003	-0.007	27.613	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	63	GLY	0	0.013	-0.003	29.591	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	64	GLU	-1	-0.929	-0.954	30.146	0.120	0.120	0.000	0.000	0.000	0.000
63	A	65	TYR	0	-0.060	-0.034	33.767	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	66	LEU	0	-0.050	-0.036	29.121	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	67	GLY	0	-0.010	0.017	32.922	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	68	ILE	0	-0.072	-0.037	26.737	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	69	GLU	-1	-0.941	-0.985	29.023	0.127	0.127	0.000	0.000	0.000	0.000
68	A	70	PRO	0	-0.052	0.003	23.663	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	71	SER	0	0.018	0.003	20.503	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	72	TYR	0	-0.048	-0.028	16.592	0.028	0.028	0.000	0.000	0.000	0.000
71	A	73	THR	0	0.004	0.001	20.877	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	74	ASP	-1	-0.824	-0.910	18.558	0.541	0.541	0.000	0.000	0.000	0.000
73	A	75	GLY	0	0.042	0.022	21.160	-0.014	-0.014	0.000	0.000	0.000	0.000
74	A	76	THR	0	-0.035	-0.028	22.428	0.039	0.039	0.000	0.000	0.000	0.000
75	A	77	ALA	0	-0.030	-0.009	24.281	-0.026	-0.026	0.000	0.000	0.000	0.000
76	A	78	VAL	0	0.091	0.040	26.543	0.004	0.004	0.000	0.000	0.000	0.000
77	A	79	GLY	0	-0.057	-0.047	29.793	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	80	GLY	0	-0.018	0.013	26.839	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	81	SER	0	-0.055	-0.026	23.889	0.001	0.001	0.000	0.000	0.000	0.000
80	A	82	SER	0	0.018	0.005	21.055	0.036	0.036	0.000	0.000	0.000	0.000
81	A	83	PHE	0	0.037	0.011	19.780	-0.016	-0.016	0.000	0.000	0.000	0.000
82	A	84	VAL	0	0.094	0.028	15.033	-0.016	-0.016	0.000	0.000	0.000	0.000
83	A	85	ILE	0	0.010	0.011	13.975	0.115	0.115	0.000	0.000	0.000	0.000
84	A	86	HIS	0	0.061	0.016	14.677	0.097	0.097	0.000	0.000	0.000	0.000
85	A	87	LEU	0	0.035	0.026	13.367	0.008	0.008	0.000	0.000	0.000	0.000
86	A	88	ALA	0	0.010	0.008	10.420	0.105	0.105	0.000	0.000	0.000	0.000
87	A	89	HIS	1	0.807	0.888	10.790	-0.632	-0.632	0.000	0.000	0.000	0.000
88	A	90	ALA	0	0.066	0.046	13.344	-0.016	-0.016	0.000	0.000	0.000	0.000
89	A	91	ALA	0	0.034	0.015	8.913	-0.038	-0.038	0.000	0.000	0.000	0.000
90	A	92	ALA	0	-0.010	-0.018	9.045	0.005	0.005	0.000	0.000	0.000	0.000
91	A	93	ALA	0	-0.003	0.008	10.064	-0.114	-0.114	0.000	0.000	0.000	0.000
92	A	94	ILE	0	-0.002	0.013	11.957	-0.100	-0.100	0.000	0.000	0.000	0.000
93	A	95	VAL	0	-0.036	-0.013	6.303	-0.090	-0.090	0.000	0.000	0.000	0.000
94	A	96	THR	0	-0.125	-0.077	9.388	-0.176	-0.176	0.000	0.000	0.000	0.000
95	A	97	GLY	0	0.029	0.022	11.087	-0.111	-0.111	0.000	0.000	0.000	0.000
96	A	98	ARG	1	0.816	0.904	14.403	-0.392	-0.392	0.000	0.000	0.000	0.000
97	A	99	CYS	0	-0.072	-0.023	15.873	-0.024	-0.024	0.000	0.000	0.000	0.000
98	A	100	SER	0	-0.058	-0.049	16.048	0.018	0.018	0.000	0.000	0.000	0.000
99	A	101	VAL	0	-0.023	-0.008	17.269	0.016	0.016	0.000	0.000	0.000	0.000
100	A	102	ALA	0	-0.015	-0.011	17.126	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	103	LEU	0	0.008	0.009	19.000	0.005	0.005	0.000	0.000	0.000	0.000
102	A	104	ILE	0	-0.029	-0.021	17.197	0.016	0.016	0.000	0.000	0.000	0.000
103	A	105	THR	0	0.009	-0.024	21.798	-0.012	-0.012	0.000	0.000	0.000	0.000
104	A	106	HIS	0	-0.033	-0.023	21.387	-0.014	-0.014	0.000	0.000	0.000	0.000
105	A	107	GLY	0	0.031	0.014	26.340	-0.013	-0.013	0.000	0.000	0.000	0.000
106	A	108	GLU	-1	-0.842	-0.898	29.842	0.189	0.189	0.000	0.000	0.000	0.000
107	A	109	SER	0	0.005	0.016	33.307	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	110	GLY	0	0.079	0.033	36.032	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	111	ARG	1	0.886	0.948	36.832	-0.117	-0.117	0.000	0.000	0.000	0.000
110	A	112	SER	0	-0.104	-0.095	40.117	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	113	ARG	1	0.902	0.969	39.236	-0.129	-0.129	0.000	0.000	0.000	0.000
112	A	114	VAL	0	0.032	0.005	40.632	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	115	GLY	0	-0.014	-0.004	40.260	0.005	0.005	0.000	0.000	0.000	0.000
114	A	116	MET	0	-0.022	0.006	36.166	0.004	0.004	0.000	0.000	0.000	0.000
115	A	117	PRO	0	-0.019	-0.006	40.820	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	118	PRO	0	-0.015	-0.008	43.830	0.003	0.003	0.000	0.000	0.000	0.000
117	A	139	PRO	0	0.069	0.011	32.837	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	140	VAL	0	0.021	0.008	35.747	0.002	0.002	0.000	0.000	0.000	0.000
119	A	141	GLY	0	0.023	0.016	37.576	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	142	ALA	0	0.014	0.006	34.694	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	143	TYR	0	0.009	-0.026	29.378	0.003	0.003	0.000	0.000	0.000	0.000
122	A	144	ALA	0	-0.009	0.012	34.852	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	145	LEU	0	-0.012	-0.002	37.731	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	146	ALA	0	-0.007	-0.004	33.212	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	147	CYS	0	0.007	0.019	35.348	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	148	SER	0	-0.048	-0.025	36.387	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	149	ARG	1	0.944	0.969	35.579	-0.105	-0.105	0.000	0.000	0.000	0.000
128	A	150	HIS	0	0.007	0.015	31.498	-0.011	-0.011	0.000	0.000	0.000	0.000
129	A	151	MET	0	-0.030	-0.028	36.172	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	152	ALA	0	-0.066	-0.020	39.364	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	153	GLU	-1	-1.027	-1.012	35.903	0.077	0.077	0.000	0.000	0.000	0.000
132	A	154	TYR	0	0.000	-0.001	32.590	0.002	0.002	0.000	0.000	0.000	0.000
133	A	155	GLY	0	0.003	0.022	37.680	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	156	THR	0	-0.034	-0.033	35.636	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	157	THR	0	0.031	0.018	38.404	0.000	0.000	0.000	0.000	0.000	0.000
136	A	158	LYS	1	0.871	0.928	39.682	-0.091	-0.091	0.000	0.000	0.000	0.000
137	A	159	GLU	-1	-0.881	-0.960	40.804	0.079	0.079	0.000	0.000	0.000	0.000
138	A	160	GLN	0	0.026	0.010	36.919	0.005	0.005	0.000	0.000	0.000	0.000
139	A	161	LEU	0	0.012	0.004	34.801	0.007	0.007	0.000	0.000	0.000	0.000
140	A	162	ALA	0	0.016	0.016	36.690	0.006	0.006	0.000	0.000	0.000	0.000
141	A	163	GLU	-1	-0.784	-0.886	36.504	0.095	0.095	0.000	0.000	0.000	0.000
142	A	164	ILE	0	0.022	0.025	32.041	0.003	0.003	0.000	0.000	0.000	0.000
143	A	165	ALA	0	0.023	0.019	34.493	0.006	0.006	0.000	0.000	0.000	0.000
144	A	166	VAL	0	-0.041	-0.020	36.741	0.000	0.000	0.000	0.000	0.000	0.000
145	A	167	ALA	0	0.002	-0.003	34.092	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	168	THR	0	-0.019	-0.011	32.284	0.005	0.005	0.000	0.000	0.000	0.000
147	A	169	ARG	1	0.867	0.909	34.015	-0.107	-0.107	0.000	0.000	0.000	0.000
148	A	170	LYS	1	0.910	0.940	36.791	-0.095	-0.095	0.000	0.000	0.000	0.000
149	A	171	TRP	0	0.002	0.010	30.919	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	172	ALA	0	-0.004	0.004	34.501	0.001	0.001	0.000	0.000	0.000	0.000
151	A	173	MET	0	-0.043	-0.005	36.033	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	174	LEU	0	0.000	0.015	35.006	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	175	ASN	0	-0.018	-0.002	32.675	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	176	PRO	0	-0.037	-0.038	35.926	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	177	LYS	1	0.948	0.976	34.033	-0.148	-0.148	0.000	0.000	0.000	0.000
156	A	178	ALA	0	-0.055	0.004	35.675	0.005	0.005	0.000	0.000	0.000	0.000
157	A	179	TYR	0	-0.008	-0.003	36.662	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	180	MET	0	-0.070	-0.031	38.493	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	181	ARG	1	0.876	0.923	39.300	-0.101	-0.101	0.000	0.000	0.000	0.000
160	A	182	ASP	-1	-0.880	-0.917	41.422	0.080	0.080	0.000	0.000	0.000	0.000
161	A	183	PRO	0	-0.005	-0.004	42.630	0.005	0.005	0.000	0.000	0.000	0.000
162	A	184	ILE	0	-0.045	-0.009	39.924	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	185	THR	0	-0.033	-0.034	43.106	0.000	0.000	0.000	0.000	0.000	0.000
164	A	186	ILE	0	0.038	0.001	40.814	0.002	0.002	0.000	0.000	0.000	0.000
165	A	187	GLU	-1	-0.882	-0.944	43.842	0.066	0.066	0.000	0.000	0.000	0.000
166	A	188	ASP	-1	-0.819	-0.898	45.326	0.076	0.076	0.000	0.000	0.000	0.000
167	A	189	VAL	0	-0.026	-0.011	40.651	0.001	0.001	0.000	0.000	0.000	0.000
168	A	190	LEU	0	-0.032	-0.001	43.778	0.003	0.003	0.000	0.000	0.000	0.000
169	A	191	ASN	0	0.007	0.005	45.895	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	192	SER	0	-0.083	-0.047	44.329	0.001	0.001	0.000	0.000	0.000	0.000
171	A	193	ARG	1	0.969	0.971	45.641	-0.091	-0.091	0.000	0.000	0.000	0.000
172	A	194	PRO	0	0.046	0.037	45.549	0.005	0.005	0.000	0.000	0.000	0.000
173	A	195	ILE	0	-0.098	-0.048	41.751	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	196	VAL	0	-0.012	-0.020	41.574	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	197	TRP	0	0.018	0.053	42.175	0.005	0.005	0.000	0.000	0.000	0.000
176	A	198	PRO	0	0.013	-0.013	39.941	0.001	0.001	0.000	0.000	0.000	0.000
177	A	199	PHE	0	-0.002	-0.019	35.624	0.001	0.001	0.000	0.000	0.000	0.000
178	A	200	ASN	0	0.046	0.019	41.073	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	201	LEU	0	-0.020	-0.025	41.178	0.005	0.005	0.000	0.000	0.000	0.000
180	A	202	LEU	0	-0.009	-0.010	40.333	0.005	0.005	0.000	0.000	0.000	0.000
181	A	203	ASP	-1	-0.811	-0.890	37.777	0.114	0.114	0.000	0.000	0.000	0.000
182	A	204	CYS	0	-0.091	-0.046	36.248	0.008	0.008	0.000	0.000	0.000	0.000
183	A	205	CYS	0	-0.056	0.003	32.773	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	206	LEU	0	-0.037	-0.014	35.096	-0.010	-0.010	0.000	0.000	0.000	0.000
185	A	207	VAL	0	0.025	0.006	35.602	0.007	0.007	0.000	0.000	0.000	0.000
186	A	208	THR	0	-0.073	-0.059	34.546	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	209	ASP	-1	-0.754	-0.836	35.942	0.135	0.135	0.000	0.000	0.000	0.000
188	A	210	ALA	0	0.019	-0.013	32.127	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	211	GLY	0	0.040	0.037	30.431	0.006	0.006	0.000	0.000	0.000	0.000
190	A	212	GLY	0	0.001	-0.009	27.167	-0.010	-0.010	0.000	0.000	0.000	0.000
191	A	213	ALA	0	-0.004	-0.010	24.560	0.012	0.012	0.000	0.000	0.000	0.000
192	A	214	CYS	0	-0.001	0.007	19.278	0.004	0.004	0.000	0.000	0.000	0.000
193	A	215	VAL	0	0.016	0.019	20.328	0.009	0.009	0.000	0.000	0.000	0.000
194	A	216	VAL	0	-0.022	-0.009	13.877	0.018	0.018	0.000	0.000	0.000	0.000
195	A	217	THR	0	0.054	0.018	15.853	-0.029	-0.029	0.000	0.000	0.000	0.000
196	A	218	SER	0	0.005	0.006	12.383	0.074	0.074	0.000	0.000	0.000	0.000
197	A	219	ILE	0	0.027	0.013	10.323	-0.022	-0.022	0.000	0.000	0.000	0.000
198	A	220	GLU	-1	-0.940	-0.985	11.661	-0.040	-0.040	0.000	0.000	0.000	0.000
199	A	221	ARG	1	0.971	0.983	15.270	-0.167	-0.167	0.000	0.000	0.000	0.000
200	A	222	ALA	0	-0.015	-0.008	15.914	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	223	ARG	1	0.910	0.949	13.067	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	224	ASP	-1	-0.935	-0.939	18.942	0.033	0.033	0.000	0.000	0.000	0.000
203	A	225	LEU	0	-0.074	-0.032	20.217	0.002	0.002	0.000	0.000	0.000	0.000
204	A	226	ARG	1	0.885	0.948	23.143	-0.124	-0.124	0.000	0.000	0.000	0.000
205	A	227	GLN	0	-0.066	-0.028	22.439	-0.011	-0.011	0.000	0.000	0.000	0.000
206	A	228	HIS	0	0.005	-0.002	18.935	-0.020	-0.020	0.000	0.000	0.000	0.000
207	A	229	PRO	0	-0.001	0.000	16.319	0.026	0.026	0.000	0.000	0.000	0.000
208	A	230	VAL	0	0.032	0.021	15.800	-0.010	-0.010	0.000	0.000	0.000	0.000
209	A	231	ALA	0	0.011	0.017	10.600	0.049	0.049	0.000	0.000	0.000	0.000
210	A	232	ILE	0	-0.002	-0.009	9.587	0.032	0.032	0.000	0.000	0.000	0.000
211	A	233	LEU	0	0.009	0.014	8.007	0.280	0.280	0.000	0.000	0.000	0.000
212	A	234	GLY	0	0.035	0.016	7.263	0.707	0.707	0.000	0.000	0.000	0.000
213	A	235	VAL	0	-0.048	-0.037	8.250	-0.414	-0.414	0.000	0.000	0.000	0.000
214	A	236	GLY	0	0.016	0.010	9.237	0.288	0.288	0.000	0.000	0.000	0.000
215	A	237	GLU	-1	-0.931	-0.981	11.873	0.507	0.507	0.000	0.000	0.000	0.000
216	A	238	SER	0	-0.040	0.006	14.598	-0.024	-0.024	0.000	0.000	0.000	0.000
217	A	239	HIS	0	0.012	-0.007	17.304	-0.047	-0.047	0.000	0.000	0.000	0.000
218	A	240	ASP	-1	-0.900	-0.943	20.913	0.235	0.235	0.000	0.000	0.000	0.000
219	A	241	HIS	0	0.002	-0.002	23.758	0.020	0.020	0.000	0.000	0.000	0.000
220	A	242	SER	0	0.008	-0.004	25.386	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	243	ILE	0	-0.056	-0.011	27.855	-0.011	-0.011	0.000	0.000	0.000	0.000
222	A	244	ILE	0	0.027	0.000	27.810	0.000	0.000	0.000	0.000	0.000	0.000
223	A	245	SER	0	-0.038	-0.018	31.005	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	246	GLN	0	0.014	0.004	32.834	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	247	MET	0	0.015	0.010	32.004	0.010	0.010	0.000	0.000	0.000	0.000
226	A	248	PRO	0	0.014	0.019	28.009	-0.010	-0.010	0.000	0.000	0.000	0.000
227	A	249	SER	0	-0.052	-0.038	30.679	-0.007	-0.007	0.000	0.000	0.000	0.000
228	A	250	LEU	0	0.026	0.001	31.738	0.005	0.005	0.000	0.000	0.000	0.000
229	A	251	THR	0	-0.092	-0.054	25.822	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	252	SER	0	-0.017	0.001	23.965	0.004	0.004	0.000	0.000	0.000	0.000
231	A	253	PHE	0	0.007	-0.024	22.735	0.014	0.014	0.000	0.000	0.000	0.000
232	A	254	ALA	0	0.012	0.010	20.171	0.021	0.021	0.000	0.000	0.000	0.000
233	A	255	ALA	0	0.056	0.025	18.882	0.054	0.054	0.000	0.000	0.000	0.000
234	A	256	ARG	1	0.957	0.995	18.806	-0.159	-0.159	0.000	0.000	0.000	0.000
235	A	257	ARG	1	0.821	0.911	16.286	-0.289	-0.289	0.000	0.000	0.000	0.000
236	A	258	SER	0	-0.015	-0.025	14.479	0.040	0.040	0.000	0.000	0.000	0.000
237	A	259	GLY	0	0.090	0.033	13.883	0.124	0.124	0.000	0.000	0.000	0.000
238	A	260	GLN	0	-0.045	-0.026	13.986	0.052	0.052	0.000	0.000	0.000	0.000
239	A	261	ALA	0	-0.047	-0.020	10.117	0.011	0.011	0.000	0.000	0.000	0.000
240	A	262	ALA	0	0.021	0.018	9.159	0.305	0.305	0.000	0.000	0.000	0.000
241	A	263	PHE	0	0.022	0.001	9.863	0.142	0.142	0.000	0.000	0.000	0.000
242	A	264	LYS	1	0.897	0.957	7.906	-0.183	-0.183	0.000	0.000	0.000	0.000
243	A	265	MET	0	-0.100	-0.019	4.321	-0.630	-0.351	0.002	-0.079	-0.202	0.000
244	A	266	ALA	0	0.022	0.009	5.423	0.638	0.638	0.000	0.000	0.000	0.000
245	A	267	GLY	0	-0.051	-0.005	8.172	-0.286	-0.286	0.000	0.000	0.000	0.000
246	A	268	VAL	0	0.018	0.020	9.516	-0.114	-0.114	0.000	0.000	0.000	0.000
247	A	269	THR	0	-0.072	-0.046	13.013	0.036	0.036	0.000	0.000	0.000	0.000
248	A	270	HIS	1	0.801	0.854	16.255	-0.235	-0.235	0.000	0.000	0.000	0.000
249	A	271	ASP	-1	-0.899	-0.960	18.912	0.112	0.112	0.000	0.000	0.000	0.000
250	A	272	ASP	-1	-0.814	-0.885	16.685	0.127	0.127	0.000	0.000	0.000	0.000
251	A	273	ILE	0	-0.123	-0.053	15.990	0.034	0.034	0.000	0.000	0.000	0.000
252	A	274	ASP	-1	-0.710	-0.845	19.528	0.165	0.165	0.000	0.000	0.000	0.000
253	A	275	LEU	0	-0.050	-0.032	21.407	-0.016	-0.016	0.000	0.000	0.000	0.000
254	A	276	ALA	0	-0.008	0.002	21.070	0.042	0.042	0.000	0.000	0.000	0.000
255	A	277	MET	0	-0.081	-0.012	21.608	-0.036	-0.036	0.000	0.000	0.000	0.000
256	A	278	ILE	0	-0.010	-0.012	21.998	0.042	0.042	0.000	0.000	0.000	0.000
257	A	279	TYR	0	-0.022	-0.047	23.777	-0.026	-0.026	0.000	0.000	0.000	0.000
258	A	280	ASP	-1	-0.788	-0.902	25.735	0.204	0.204	0.000	0.000	0.000	0.000
259	A	281	SER	0	0.006	0.014	29.408	-0.012	-0.012	0.000	0.000	0.000	0.000
260	A	282	PHE	0	0.006	-0.024	31.323	-0.015	-0.015	0.000	0.000	0.000	0.000
261	A	283	THR	0	0.034	0.006	31.687	0.014	0.014	0.000	0.000	0.000	0.000
262	A	284	TYR	0	0.039	0.006	32.308	0.003	0.003	0.000	0.000	0.000	0.000
263	A	285	THR	0	-0.039	-0.022	27.340	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	286	VAL	0	0.022	0.037	27.530	0.016	0.016	0.000	0.000	0.000	0.000
265	A	287	LEU	0	0.009	0.019	27.570	0.008	0.008	0.000	0.000	0.000	0.000
266	A	288	LEU	0	0.001	-0.006	27.392	0.002	0.002	0.000	0.000	0.000	0.000
267	A	289	SER	0	-0.024	-0.025	23.622	0.015	0.015	0.000	0.000	0.000	0.000
268	A	290	LEU	0	0.013	0.013	23.397	0.020	0.020	0.000	0.000	0.000	0.000
269	A	291	GLU	-1	-0.758	-0.882	24.263	0.143	0.143	0.000	0.000	0.000	0.000
270	A	292	ASP	-1	-0.833	-0.905	22.580	0.221	0.221	0.000	0.000	0.000	0.000
271	A	293	LEU	0	-0.023	-0.018	18.224	0.022	0.022	0.000	0.000	0.000	0.000
272	A	294	GLY	0	-0.031	0.013	19.674	0.014	0.014	0.000	0.000	0.000	0.000
273	A	295	PHE	0	-0.023	-0.019	19.694	-0.011	-0.011	0.000	0.000	0.000	0.000
274	A	296	CYS	0	-0.053	0.011	23.717	-0.020	-0.020	0.000	0.000	0.000	0.000
275	A	297	ALA	0	0.038	0.024	26.074	0.011	0.011	0.000	0.000	0.000	0.000
276	A	298	LYS	1	0.931	0.944	28.130	-0.116	-0.116	0.000	0.000	0.000	0.000
277	A	299	GLY	0	-0.008	-0.003	29.249	-0.010	-0.010	0.000	0.000	0.000	0.000
278	A	300	GLU	-1	-0.925	-0.961	31.135	0.079	0.079	0.000	0.000	0.000	0.000
279	A	301	GLY	0	0.037	-0.009	30.322	0.000	0.000	0.000	0.000	0.000	0.000
280	A	302	GLY	0	-0.023	-0.014	31.105	0.001	0.001	0.000	0.000	0.000	0.000
281	A	303	ALA	0	0.011	0.001	34.458	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	304	PHE	0	-0.039	-0.014	26.706	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	305	VAL	0	0.001	-0.008	30.728	0.002	0.002	0.000	0.000	0.000	0.000
284	A	306	SER	0	-0.044	-0.016	32.934	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	307	GLY	0	-0.033	-0.011	35.743	0.000	0.000	0.000	0.000	0.000	0.000
286	A	308	GLN	0	-0.071	-0.071	36.122	0.000	0.000	0.000	0.000	0.000	0.000
287	A	309	ARG	1	0.986	1.012	29.471	-0.109	-0.109	0.000	0.000	0.000	0.000
288	A	310	THR	0	0.049	0.019	29.613	0.000	0.000	0.000	0.000	0.000	0.000
289	A	311	ALA	0	-0.045	-0.004	31.367	0.008	0.008	0.000	0.000	0.000	0.000
290	A	312	PRO	0	0.008	-0.018	33.081	0.000	0.000	0.000	0.000	0.000	0.000
291	A	313	GLY	0	-0.039	-0.014	32.916	-0.007	-0.007	0.000	0.000	0.000	0.000
292	A	314	GLY	0	-0.040	-0.005	33.112	-0.007	-0.007	0.000	0.000	0.000	0.000
293	A	315	ASP	-1	-0.943	-0.983	29.058	0.113	0.113	0.000	0.000	0.000	0.000
294	A	316	PHE	0	0.017	0.009	23.276	0.010	0.010	0.000	0.000	0.000	0.000
295	A	317	PRO	0	0.031	0.028	26.327	0.003	0.003	0.000	0.000	0.000	0.000
296	A	318	MET	0	0.003	-0.004	26.050	0.023	0.023	0.000	0.000	0.000	0.000
297	A	319	ASN	0	-0.025	-0.030	26.310	0.006	0.006	0.000	0.000	0.000	0.000
298	A	320	THR	0	0.050	-0.032	27.419	-0.007	-0.007	0.000	0.000	0.000	0.000
299	A	321	ASN	0	-0.004	0.012	27.750	-0.015	-0.015	0.000	0.000	0.000	0.000
300	A	322	GLY	0	0.042	0.004	30.414	-0.011	-0.011	0.000	0.000	0.000	0.000
301	A	323	GLY	0	-0.006	-0.007	29.212	-0.005	-0.005	0.000	0.000	0.000	0.000
302	A	324	GLY	0	0.019	-0.011	30.106	-0.007	-0.007	0.000	0.000	0.000	0.000
303	A	325	LEU	0	-0.028	-0.014	31.600	-0.012	-0.012	0.000	0.000	0.000	0.000
304	A	326	SER	0	-0.038	-0.022	34.200	-0.014	-0.014	0.000	0.000	0.000	0.000
305	A	327	TYR	0	-0.059	-0.074	29.608	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	328	THR	0	0.016	0.018	31.104	-0.011	-0.011	0.000	0.000	0.000	0.000
307	A	329	HIS	0	0.040	0.023	30.187	0.024	0.024	0.000	0.000	0.000	0.000
308	A	330	PRO	0	-0.025	0.025	30.379	-0.009	-0.009	0.000	0.000	0.000	0.000
309	A	331	GLY	0	0.051	0.014	30.957	-0.006	-0.006	0.000	0.000	0.000	0.000
310	A	332	MET	0	-0.077	-0.030	26.826	0.007	0.007	0.000	0.000	0.000	0.000
311	A	333	TYR	0	-0.040	-0.042	24.829	0.025	0.025	0.000	0.000	0.000	0.000
312	A	334	GLY	0	0.010	0.000	21.534	-0.010	-0.010	0.000	0.000	0.000	0.000
313	A	335	MET	0	-0.011	0.006	20.439	0.010	0.010	0.000	0.000	0.000	0.000
314	A	336	PHE	0	-0.004	-0.007	23.149	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	337	ALA	0	-0.004	0.001	22.583	-0.012	-0.012	0.000	0.000	0.000	0.000
316	A	338	ILE	0	0.014	0.004	18.441	0.006	0.006	0.000	0.000	0.000	0.000
317	A	339	ILE	0	0.010	0.004	20.990	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	340	GLU	-1	-0.751	-0.824	23.799	0.184	0.184	0.000	0.000	0.000	0.000
319	A	341	ALA	0	0.009	0.002	20.064	-0.013	-0.013	0.000	0.000	0.000	0.000
320	A	342	VAL	0	-0.018	-0.008	18.995	-0.006	-0.006	0.000	0.000	0.000	0.000
321	A	343	ARG	1	0.885	0.948	21.166	-0.215	-0.215	0.000	0.000	0.000	0.000
322	A	344	GLN	0	0.020	0.004	23.749	-0.025	-0.025	0.000	0.000	0.000	0.000
323	A	345	LEU	0	0.027	0.021	17.632	-0.016	-0.016	0.000	0.000	0.000	0.000
324	A	346	ARG	1	0.717	0.848	21.498	-0.226	-0.226	0.000	0.000	0.000	0.000
325	A	347	HIS	0	-0.066	-0.039	23.173	-0.028	-0.028	0.000	0.000	0.000	0.000
326	A	348	ASP	-1	-0.764	-0.879	26.297	0.160	0.160	0.000	0.000	0.000	0.000
327	A	349	TYR	0	-0.127	-0.094	28.169	-0.013	-0.013	0.000	0.000	0.000	0.000
328	A	350	ALA	0	0.011	0.009	30.298	-0.007	-0.007	0.000	0.000	0.000	0.000
329	A	351	ASP	-1	-0.909	-0.954	31.732	0.076	0.076	0.000	0.000	0.000	0.000
330	A	352	GLN	0	-0.080	-0.035	33.979	-0.004	-0.004	0.000	0.000	0.000	0.000
331	A	353	GLY	0	0.010	0.003	35.811	0.002	0.002	0.000	0.000	0.000	0.000
332	A	354	ILE	0	-0.009	-0.019	33.943	0.004	0.004	0.000	0.000	0.000	0.000
333	A	355	ARG	1	0.888	0.971	31.663	-0.134	-0.134	0.000	0.000	0.000	0.000
334	A	356	GLN	0	-0.020	0.002	26.103	0.010	0.010	0.000	0.000	0.000	0.000
335	A	357	VAL	0	0.008	-0.002	25.397	-0.010	-0.010	0.000	0.000	0.000	0.000
336	A	358	PRO	0	-0.023	-0.027	27.054	0.000	0.000	0.000	0.000	0.000	0.000
337	A	359	ASN	0	-0.031	-0.015	24.811	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	360	CYS	0	-0.012	0.019	22.694	0.016	0.016	0.000	0.000	0.000	0.000
339	A	361	GLU	-1	-0.867	-0.933	18.342	0.126	0.126	0.000	0.000	0.000	0.000
340	A	362	LEU	0	-0.045	-0.036	14.101	0.067	0.067	0.000	0.000	0.000	0.000
341	A	363	ALA	0	0.008	0.010	16.943	-0.034	-0.034	0.000	0.000	0.000	0.000
342	A	364	ILE	0	-0.022	-0.006	16.276	0.087	0.087	0.000	0.000	0.000	0.000
343	A	365	VAL	0	0.003	0.003	17.006	-0.059	-0.059	0.000	0.000	0.000	0.000
344	A	366	HIS	0	0.022	0.026	17.566	0.116	0.116	0.000	0.000	0.000	0.000
345	A	367	GLY	0	0.033	0.017	19.801	-0.049	-0.049	0.000	0.000	0.000	0.000
346	A	368	THR	0	0.021	0.023	21.238	0.043	0.043	0.000	0.000	0.000	0.000
347	A	369	GLY	0	0.037	0.007	23.729	-0.020	-0.020	0.000	0.000	0.000	0.000
348	A	370	GLY	0	-0.017	-0.002	25.638	-0.005	-0.005	0.000	0.000	0.000	0.000
349	A	371	VAL	0	-0.034	-0.024	27.615	-0.012	-0.012	0.000	0.000	0.000	0.000
350	A	372	LEU	0	0.039	0.013	26.713	-0.008	-0.008	0.000	0.000	0.000	0.000
351	A	373	SER	0	0.043	0.052	25.532	0.007	0.007	0.000	0.000	0.000	0.000
352	A	374	SER	0	-0.016	-0.010	21.737	0.014	0.014	0.000	0.000	0.000	0.000
353	A	375	ALA	0	0.010	0.010	19.621	-0.029	-0.029	0.000	0.000	0.000	0.000
354	A	376	GLY	0	0.009	0.012	16.380	0.044	0.044	0.000	0.000	0.000	0.000
355	A	377	THR	0	-0.022	-0.041	14.769	-0.081	-0.081	0.000	0.000	0.000	0.000
356	A	378	ALA	0	-0.031	-0.025	12.836	0.174	0.174	0.000	0.000	0.000	0.000
357	A	379	ILE	0	0.033	0.026	11.679	-0.125	-0.125	0.000	0.000	0.000	0.000
358	A	380	LEU	0	-0.028	-0.023	12.037	0.182	0.182	0.000	0.000	0.000	0.000
359	A	381	GLY	0	0.054	0.024	13.877	-0.057	-0.057	0.000	0.000	0.000	0.000
360	A	382	ARG	1	0.874	0.971	14.872	-0.128	-0.128	0.000	0.000	0.000	0.000
361	A	383	VAL	0	-0.053	-0.019	13.528	-0.048	-0.048	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:THR)