FMO DATABASE

FMODB ID: 7MG7K

Calculation Name: 3QWA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3QWA

Chain ID: A

ChEMBL ID:

UniProt ID: P38230

Base Structure: X-ray

Registration Date: 2023-09-26

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	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	331
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5028911.462678
FMO2-HF: Nuclear repulsion	4902997.452604
FMO2-HF: Total energy	-125914.010074
FMO2-MP2: Total energy	-126290.526909

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:4:THR)

Summations of interaction energy for fragment #1(A:4: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.
-0.094	2.677	-0.004	-1.287	-1.479	0.004

Interaction energy analysis for fragmet #1(A:4:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / q_NPA : 0.008

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	6	PRO	0	-0.023	-0.001	3.741	-1.140	1.554	-0.003	-1.283	-1.407	0.004
4	A	7	GLU	-1	-0.839	-0.919	4.938	-0.083	-0.006	-0.001	-0.004	-0.072	0.000
5	A	8	GLN	0	-0.059	-0.034	7.976	0.187	0.187	0.000	0.000	0.000	0.000
6	A	9	GLN	0	-0.018	-0.010	9.616	-0.240	-0.240	0.000	0.000	0.000	0.000
7	A	10	LYS	1	0.823	0.895	12.128	0.542	0.542	0.000	0.000	0.000	0.000
8	A	11	VAL	0	-0.020	-0.015	15.540	0.003	0.003	0.000	0.000	0.000	0.000
9	A	12	ILE	0	-0.052	-0.030	18.344	0.005	0.005	0.000	0.000	0.000	0.000
10	A	13	LEU	0	0.002	0.005	20.828	0.017	0.017	0.000	0.000	0.000	0.000
11	A	14	ILE	0	-0.044	-0.012	24.029	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	15	ASP	-1	-0.725	-0.859	26.021	-0.145	-0.145	0.000	0.000	0.000	0.000
13	A	16	GLU	-1	-0.894	-0.961	28.405	-0.104	-0.104	0.000	0.000	0.000	0.000
14	A	17	ILE	0	-0.043	-0.023	32.093	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	18	GLY	0	0.043	0.016	34.795	0.001	0.001	0.000	0.000	0.000	0.000
16	A	19	GLY	0	0.009	0.008	35.629	0.002	0.002	0.000	0.000	0.000	0.000
17	A	20	TYR	0	-0.041	-0.068	32.960	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	21	ASP	-1	-0.902	-0.951	31.583	-0.114	-0.114	0.000	0.000	0.000	0.000
19	A	22	VAL	0	0.036	0.025	30.912	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	23	ILE	0	-0.079	-0.031	26.838	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	24	LYS	1	0.818	0.912	24.406	0.141	0.141	0.000	0.000	0.000	0.000
22	A	25	TYR	0	-0.036	-0.029	17.691	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	26	GLU	-1	-0.878	-0.945	19.943	-0.223	-0.223	0.000	0.000	0.000	0.000
24	A	27	ASP	-1	-0.852	-0.908	15.200	-0.501	-0.501	0.000	0.000	0.000	0.000
25	A	28	TYR	0	0.016	0.004	14.942	0.057	0.057	0.000	0.000	0.000	0.000
26	A	29	PRO	0	0.069	0.025	12.919	-0.078	-0.078	0.000	0.000	0.000	0.000
27	A	30	VAL	0	-0.024	-0.002	8.671	0.011	0.011	0.000	0.000	0.000	0.000
28	A	31	PRO	0	-0.035	-0.011	11.526	0.088	0.088	0.000	0.000	0.000	0.000
29	A	32	SER	0	0.043	0.024	11.514	0.066	0.066	0.000	0.000	0.000	0.000
30	A	33	ILE	0	-0.040	-0.024	10.718	-0.088	-0.088	0.000	0.000	0.000	0.000
31	A	34	SER	0	-0.029	-0.041	13.976	0.066	0.066	0.000	0.000	0.000	0.000
32	A	35	GLU	-1	-0.831	-0.931	15.800	0.409	0.409	0.000	0.000	0.000	0.000
33	A	36	GLU	-1	-0.823	-0.898	17.728	0.220	0.220	0.000	0.000	0.000	0.000
34	A	37	GLU	-1	-0.825	-0.857	16.039	0.164	0.164	0.000	0.000	0.000	0.000
35	A	38	LEU	0	0.009	0.005	13.741	0.084	0.084	0.000	0.000	0.000	0.000
36	A	39	LEU	0	-0.002	-0.006	8.025	-0.054	-0.054	0.000	0.000	0.000	0.000
37	A	40	ILE	0	-0.013	-0.010	11.054	0.003	0.003	0.000	0.000	0.000	0.000
38	A	41	LYS	1	0.892	0.939	8.126	1.190	1.190	0.000	0.000	0.000	0.000
39	A	42	ASN	0	-0.015	0.009	11.406	0.089	0.089	0.000	0.000	0.000	0.000
40	A	43	LYS	1	0.812	0.900	14.316	0.196	0.196	0.000	0.000	0.000	0.000
41	A	44	TYR	0	-0.079	-0.073	16.370	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	45	THR	0	0.009	-0.014	19.996	0.015	0.015	0.000	0.000	0.000	0.000
43	A	46	GLY	0	0.019	0.019	22.203	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	47	VAL	0	0.001	-0.007	25.992	0.001	0.001	0.000	0.000	0.000	0.000
45	A	48	ASN	0	-0.037	-0.039	28.037	0.016	0.016	0.000	0.000	0.000	0.000
46	A	49	TYR	0	-0.003	-0.017	30.992	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	50	ILE	0	0.001	-0.008	29.574	0.001	0.001	0.000	0.000	0.000	0.000
48	A	51	GLU	-1	-0.770	-0.886	28.073	-0.085	-0.085	0.000	0.000	0.000	0.000
49	A	52	SER	0	-0.044	-0.043	31.109	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	53	TYR	0	-0.060	-0.039	34.222	0.003	0.003	0.000	0.000	0.000	0.000
51	A	54	PHE	0	0.030	0.019	30.594	0.004	0.004	0.000	0.000	0.000	0.000
52	A	55	ARG	1	0.809	0.898	31.772	0.095	0.095	0.000	0.000	0.000	0.000
53	A	56	LYS	1	0.875	0.923	33.302	0.070	0.070	0.000	0.000	0.000	0.000
54	A	57	GLY	0	0.034	0.026	36.035	0.002	0.002	0.000	0.000	0.000	0.000
55	A	58	ILE	0	-0.093	-0.032	37.326	0.004	0.004	0.000	0.000	0.000	0.000
56	A	59	TYR	0	-0.067	-0.055	34.574	0.006	0.006	0.000	0.000	0.000	0.000
57	A	60	PRO	0	0.033	0.019	35.054	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	61	CYS	0	-0.062	-0.037	29.706	0.000	0.000	0.000	0.000	0.000	0.000
59	A	62	GLU	-1	-0.893	-0.938	27.783	-0.039	-0.039	0.000	0.000	0.000	0.000
60	A	63	LYS	1	0.851	0.937	27.691	0.068	0.068	0.000	0.000	0.000	0.000
61	A	64	PRO	0	0.088	0.032	23.647	0.006	0.006	0.000	0.000	0.000	0.000
62	A	65	TYR	0	-0.062	-0.016	24.967	0.009	0.009	0.000	0.000	0.000	0.000
63	A	66	VAL	0	-0.017	-0.007	19.721	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	67	LEU	0	-0.031	-0.001	23.033	0.017	0.017	0.000	0.000	0.000	0.000
65	A	68	GLY	0	0.023	0.005	23.109	-0.015	-0.015	0.000	0.000	0.000	0.000
66	A	69	ARG	1	0.938	0.946	23.819	0.046	0.046	0.000	0.000	0.000	0.000
67	A	70	GLU	-1	-0.705	-0.798	24.280	-0.052	-0.052	0.000	0.000	0.000	0.000
68	A	71	ALA	0	-0.014	0.013	19.163	-0.022	-0.022	0.000	0.000	0.000	0.000
69	A	72	SER	0	0.009	-0.005	19.275	0.019	0.019	0.000	0.000	0.000	0.000
70	A	73	GLY	0	0.036	0.015	15.166	-0.050	-0.050	0.000	0.000	0.000	0.000
71	A	74	THR	0	-0.005	0.014	10.915	0.035	0.035	0.000	0.000	0.000	0.000
72	A	75	VAL	0	0.011	0.022	11.438	-0.077	-0.077	0.000	0.000	0.000	0.000
73	A	76	VAL	0	-0.015	-0.021	6.505	-0.025	-0.025	0.000	0.000	0.000	0.000
74	A	77	ALA	0	0.002	-0.003	6.809	0.379	0.379	0.000	0.000	0.000	0.000
75	A	78	LYS	1	0.837	0.905	8.800	-0.713	-0.713	0.000	0.000	0.000	0.000
76	A	79	GLY	0	0.019	0.031	11.947	0.139	0.139	0.000	0.000	0.000	0.000
77	A	80	LYS	1	0.856	0.892	14.497	-0.484	-0.484	0.000	0.000	0.000	0.000
78	A	81	GLY	0	0.021	0.022	16.102	-0.021	-0.021	0.000	0.000	0.000	0.000
79	A	82	VAL	0	-0.043	0.001	16.042	-0.039	-0.039	0.000	0.000	0.000	0.000
80	A	83	THR	0	0.002	-0.006	17.657	0.037	0.037	0.000	0.000	0.000	0.000
81	A	84	ASN	0	0.008	0.003	20.035	0.022	0.022	0.000	0.000	0.000	0.000
82	A	85	PHE	0	0.000	0.005	16.378	-0.030	-0.030	0.000	0.000	0.000	0.000
83	A	86	GLU	-1	-0.906	-0.957	14.644	0.369	0.369	0.000	0.000	0.000	0.000
84	A	87	VAL	0	-0.023	-0.018	8.008	-0.066	-0.066	0.000	0.000	0.000	0.000
85	A	88	GLY	0	0.004	0.000	10.957	0.019	0.019	0.000	0.000	0.000	0.000
86	A	89	ASP	-1	-0.800	-0.870	11.660	0.148	0.148	0.000	0.000	0.000	0.000
87	A	90	GLN	0	-0.033	-0.030	14.520	-0.054	-0.054	0.000	0.000	0.000	0.000
88	A	91	VAL	0	-0.002	-0.010	15.980	0.028	0.028	0.000	0.000	0.000	0.000
89	A	92	ALA	0	0.004	-0.004	18.594	-0.038	-0.038	0.000	0.000	0.000	0.000
90	A	93	TYR	0	-0.048	-0.059	17.284	0.034	0.034	0.000	0.000	0.000	0.000
91	A	94	ILE	0	-0.022	-0.020	22.219	-0.022	-0.022	0.000	0.000	0.000	0.000
92	A	95	SER	0	-0.007	-0.028	20.013	0.016	0.016	0.000	0.000	0.000	0.000
93	A	96	ASN	0	-0.003	0.001	21.579	-0.017	-0.017	0.000	0.000	0.000	0.000
94	A	97	SER	0	0.032	0.015	19.586	0.005	0.005	0.000	0.000	0.000	0.000
95	A	98	THR	0	0.013	0.005	19.015	-0.016	-0.016	0.000	0.000	0.000	0.000
96	A	99	PHE	0	-0.074	-0.017	19.514	-0.026	-0.026	0.000	0.000	0.000	0.000
97	A	100	ALA	0	0.046	0.010	16.120	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	101	GLN	0	-0.010	-0.005	12.184	0.005	0.005	0.000	0.000	0.000	0.000
99	A	102	TYR	0	-0.002	-0.005	6.693	-0.024	-0.024	0.000	0.000	0.000	0.000
100	A	103	SER	0	0.032	0.023	12.987	0.019	0.019	0.000	0.000	0.000	0.000
101	A	104	LYS	1	0.841	0.913	14.140	-0.140	-0.140	0.000	0.000	0.000	0.000
102	A	105	ILE	0	0.005	0.017	15.984	-0.032	-0.032	0.000	0.000	0.000	0.000
103	A	106	SER	0	0.056	0.040	17.810	0.039	0.039	0.000	0.000	0.000	0.000
104	A	107	SER	0	-0.036	-0.043	18.402	-0.022	-0.022	0.000	0.000	0.000	0.000
105	A	108	GLN	0	0.014	-0.003	20.123	-0.020	-0.020	0.000	0.000	0.000	0.000
106	A	109	GLY	0	-0.014	0.006	22.757	-0.014	-0.014	0.000	0.000	0.000	0.000
107	A	110	PRO	0	0.000	-0.001	24.361	0.003	0.003	0.000	0.000	0.000	0.000
108	A	111	VAL	0	-0.006	-0.018	18.895	-0.019	-0.019	0.000	0.000	0.000	0.000
109	A	112	MET	0	-0.022	0.007	22.274	0.008	0.008	0.000	0.000	0.000	0.000
110	A	113	LYS	1	0.838	0.909	18.331	-0.224	-0.224	0.000	0.000	0.000	0.000
111	A	114	LEU	0	-0.023	0.002	19.795	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	115	PRO	0	0.041	0.016	20.433	0.017	0.017	0.000	0.000	0.000	0.000
113	A	116	LYS	1	1.012	1.006	17.961	-0.152	-0.152	0.000	0.000	0.000	0.000
114	A	117	GLY	0	-0.049	-0.024	19.169	-0.012	-0.012	0.000	0.000	0.000	0.000
115	A	118	THR	0	-0.050	-0.021	20.123	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	119	SER	0	0.023	0.005	20.017	-0.015	-0.015	0.000	0.000	0.000	0.000
117	A	120	ASP	-1	-0.742	-0.859	18.559	-0.228	-0.228	0.000	0.000	0.000	0.000
118	A	121	GLU	-1	-0.865	-0.952	20.655	-0.118	-0.118	0.000	0.000	0.000	0.000
119	A	122	GLU	-1	-0.817	-0.901	23.577	-0.023	-0.023	0.000	0.000	0.000	0.000
120	A	123	LEU	0	0.018	0.019	17.196	0.004	0.004	0.000	0.000	0.000	0.000
121	A	124	LYS	1	0.862	0.971	21.575	0.163	0.163	0.000	0.000	0.000	0.000
122	A	125	LEU	0	-0.014	-0.018	23.614	0.006	0.006	0.000	0.000	0.000	0.000
123	A	126	TYR	0	-0.031	-0.025	22.853	0.009	0.009	0.000	0.000	0.000	0.000
124	A	127	ALA	0	0.017	0.012	22.092	0.008	0.008	0.000	0.000	0.000	0.000
125	A	128	ALA	0	-0.054	-0.027	24.184	0.001	0.001	0.000	0.000	0.000	0.000
126	A	129	GLY	0	0.008	-0.022	27.556	0.004	0.004	0.000	0.000	0.000	0.000
127	A	130	LEU	0	0.021	0.031	24.538	0.007	0.007	0.000	0.000	0.000	0.000
128	A	131	LEU	0	0.022	0.006	28.198	0.009	0.009	0.000	0.000	0.000	0.000
129	A	132	GLN	0	-0.048	-0.017	30.459	0.007	0.007	0.000	0.000	0.000	0.000
130	A	133	VAL	0	0.024	0.009	31.983	0.004	0.004	0.000	0.000	0.000	0.000
131	A	134	LEU	0	0.073	0.050	28.909	0.004	0.004	0.000	0.000	0.000	0.000
132	A	135	THR	0	-0.048	-0.022	33.348	0.004	0.004	0.000	0.000	0.000	0.000
133	A	136	ALA	0	-0.016	-0.012	35.923	0.002	0.002	0.000	0.000	0.000	0.000
134	A	137	LEU	0	-0.006	0.003	34.333	0.001	0.001	0.000	0.000	0.000	0.000
135	A	138	SER	0	0.053	0.021	36.521	0.001	0.001	0.000	0.000	0.000	0.000
136	A	139	PHE	0	-0.024	-0.029	38.552	0.000	0.000	0.000	0.000	0.000	0.000
137	A	140	THR	0	-0.048	-0.038	41.247	0.001	0.001	0.000	0.000	0.000	0.000
138	A	141	ASN	0	-0.022	-0.006	40.462	0.000	0.000	0.000	0.000	0.000	0.000
139	A	142	GLU	-1	-0.790	-0.864	39.736	0.023	0.023	0.000	0.000	0.000	0.000
140	A	143	ALA	0	-0.075	-0.013	42.929	0.000	0.000	0.000	0.000	0.000	0.000
141	A	144	TYR	0	-0.074	-0.085	44.627	0.000	0.000	0.000	0.000	0.000	0.000
142	A	145	HIS	0	-0.025	0.001	45.014	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	146	VAL	0	-0.057	-0.031	46.400	0.000	0.000	0.000	0.000	0.000	0.000
144	A	147	LYS	1	0.852	0.909	48.141	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	148	LYS	1	0.992	0.993	50.885	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	149	GLY	0	-0.053	-0.034	52.069	0.001	0.001	0.000	0.000	0.000	0.000
147	A	150	ASP	-1	-0.739	-0.810	51.676	0.001	0.001	0.000	0.000	0.000	0.000
148	A	151	TYR	0	-0.012	-0.010	53.236	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	152	VAL	0	0.000	-0.003	48.315	0.001	0.001	0.000	0.000	0.000	0.000
150	A	153	LEU	0	-0.032	0.000	51.290	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	154	LEU	0	-0.012	0.003	44.191	0.001	0.001	0.000	0.000	0.000	0.000
152	A	155	PHE	0	0.069	0.021	47.640	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	156	ALA	0	-0.007	-0.007	43.265	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	157	ALA	0	0.042	0.023	43.189	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	158	ALA	0	-0.007	-0.006	42.459	0.000	0.000	0.000	0.000	0.000	0.000
156	A	159	GLY	0	-0.007	-0.002	39.731	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	160	GLY	0	0.001	-0.007	35.926	0.001	0.001	0.000	0.000	0.000	0.000
158	A	161	VAL	0	0.068	0.019	36.322	0.001	0.001	0.000	0.000	0.000	0.000
159	A	162	GLY	0	0.016	0.023	38.051	0.003	0.003	0.000	0.000	0.000	0.000
160	A	163	LEU	0	0.003	-0.003	38.089	0.003	0.003	0.000	0.000	0.000	0.000
161	A	164	ILE	0	0.014	0.020	34.808	0.002	0.002	0.000	0.000	0.000	0.000
162	A	165	LEU	0	0.014	0.005	38.619	0.004	0.004	0.000	0.000	0.000	0.000
163	A	166	ASN	0	-0.033	-0.023	41.840	0.004	0.004	0.000	0.000	0.000	0.000
164	A	167	GLN	0	0.023	0.024	37.336	0.003	0.003	0.000	0.000	0.000	0.000
165	A	168	LEU	0	0.033	0.016	38.374	0.002	0.002	0.000	0.000	0.000	0.000
166	A	169	LEU	0	-0.011	-0.008	42.204	0.003	0.003	0.000	0.000	0.000	0.000
167	A	170	LYS	1	0.852	0.924	45.312	0.013	0.013	0.000	0.000	0.000	0.000
168	A	171	MET	0	-0.026	-0.016	39.969	0.001	0.001	0.000	0.000	0.000	0.000
169	A	172	LYS	1	0.886	0.960	43.202	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	173	GLY	0	-0.029	-0.013	46.852	0.002	0.002	0.000	0.000	0.000	0.000
171	A	174	ALA	0	-0.027	0.002	48.959	0.000	0.000	0.000	0.000	0.000	0.000
172	A	175	HIS	1	0.809	0.889	50.620	0.004	0.004	0.000	0.000	0.000	0.000
173	A	176	THR	0	0.023	0.013	47.396	0.001	0.001	0.000	0.000	0.000	0.000
174	A	177	ILE	0	-0.008	-0.007	50.543	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	178	ALA	0	0.025	0.010	48.548	0.000	0.000	0.000	0.000	0.000	0.000
176	A	179	VAL	0	0.000	0.007	49.361	0.000	0.000	0.000	0.000	0.000	0.000
177	A	180	ALA	0	-0.025	-0.025	47.338	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	181	SER	0	0.050	0.031	47.980	0.001	0.001	0.000	0.000	0.000	0.000
179	A	182	THR	0	0.020	0.022	47.763	0.000	0.000	0.000	0.000	0.000	0.000
180	A	183	ASP	-1	-0.725	-0.861	49.848	-0.030	-0.030	0.000	0.000	0.000	0.000
181	A	184	GLU	-1	-0.947	-0.961	45.393	-0.048	-0.048	0.000	0.000	0.000	0.000
182	A	185	LYS	1	0.859	0.926	42.245	0.049	0.049	0.000	0.000	0.000	0.000
183	A	186	LEU	0	0.004	0.008	45.941	0.001	0.001	0.000	0.000	0.000	0.000
184	A	187	LYS	1	0.831	0.912	45.322	0.040	0.040	0.000	0.000	0.000	0.000
185	A	188	ILE	0	0.023	0.011	41.405	0.001	0.001	0.000	0.000	0.000	0.000
186	A	189	ALA	0	-0.001	-0.001	44.059	0.001	0.001	0.000	0.000	0.000	0.000
187	A	190	LYS	1	0.836	0.908	45.417	0.020	0.020	0.000	0.000	0.000	0.000
188	A	191	GLU	-1	-0.840	-0.908	44.346	-0.034	-0.034	0.000	0.000	0.000	0.000
189	A	192	TYR	0	-0.049	-0.036	37.297	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	193	GLY	0	0.009	0.002	43.244	0.002	0.002	0.000	0.000	0.000	0.000
191	A	194	ALA	0	-0.030	-0.009	46.021	0.002	0.002	0.000	0.000	0.000	0.000
192	A	195	GLU	-1	-0.814	-0.878	48.477	-0.010	-0.010	0.000	0.000	0.000	0.000
193	A	196	TYR	0	0.003	0.008	52.128	0.000	0.000	0.000	0.000	0.000	0.000
194	A	197	LEU	0	-0.032	-0.016	50.342	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	198	ILE	0	0.025	0.024	52.900	0.001	0.001	0.000	0.000	0.000	0.000
196	A	199	ASN	0	-0.004	-0.031	52.827	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	200	ALA	0	0.018	-0.016	52.202	0.001	0.001	0.000	0.000	0.000	0.000
198	A	201	SER	0	-0.051	-0.040	52.561	0.000	0.000	0.000	0.000	0.000	0.000
199	A	202	LYS	1	0.791	0.888	55.215	0.030	0.030	0.000	0.000	0.000	0.000
200	A	203	GLU	-1	-0.848	-0.902	57.093	-0.020	-0.020	0.000	0.000	0.000	0.000
201	A	204	ASP	-1	-0.864	-0.926	58.560	-0.016	-0.016	0.000	0.000	0.000	0.000
202	A	205	ILE	0	0.037	-0.003	54.108	0.001	0.001	0.000	0.000	0.000	0.000
203	A	206	LEU	0	0.044	0.023	57.870	0.001	0.001	0.000	0.000	0.000	0.000
204	A	207	ARG	1	0.955	0.979	60.032	0.015	0.015	0.000	0.000	0.000	0.000
205	A	208	GLN	0	-0.038	-0.031	58.897	0.002	0.002	0.000	0.000	0.000	0.000
206	A	209	VAL	0	0.025	0.015	56.196	0.001	0.001	0.000	0.000	0.000	0.000
207	A	210	LEU	0	-0.003	0.014	58.948	0.001	0.001	0.000	0.000	0.000	0.000
208	A	211	LYS	1	0.953	0.995	62.428	0.014	0.014	0.000	0.000	0.000	0.000
209	A	212	PHE	0	-0.001	-0.015	57.210	0.001	0.001	0.000	0.000	0.000	0.000
210	A	213	THR	0	-0.032	-0.015	58.404	0.001	0.001	0.000	0.000	0.000	0.000
211	A	214	ASN	0	-0.048	-0.025	61.056	0.001	0.001	0.000	0.000	0.000	0.000
212	A	215	GLY	0	-0.002	-0.011	64.161	0.001	0.001	0.000	0.000	0.000	0.000
213	A	216	LYS	1	0.869	0.940	62.495	0.003	0.003	0.000	0.000	0.000	0.000
214	A	217	GLY	0	0.059	0.034	60.018	0.001	0.001	0.000	0.000	0.000	0.000
215	A	218	VAL	0	-0.048	-0.034	54.355	0.001	0.001	0.000	0.000	0.000	0.000
216	A	219	ASP	-1	-0.815	-0.895	53.881	0.000	0.000	0.000	0.000	0.000	0.000
217	A	220	ALA	0	0.027	0.008	50.233	0.001	0.001	0.000	0.000	0.000	0.000
218	A	221	SER	0	-0.029	-0.013	50.839	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	222	PHE	0	0.041	0.019	44.262	0.001	0.001	0.000	0.000	0.000	0.000
220	A	223	ASP	-1	-0.790	-0.880	47.087	-0.021	-0.021	0.000	0.000	0.000	0.000
221	A	224	SER	0	0.009	-0.008	42.670	0.001	0.001	0.000	0.000	0.000	0.000
222	A	225	VAL	0	-0.078	-0.043	44.509	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	226	GLY	0	0.009	0.015	47.161	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	227	LYS	1	0.984	0.983	48.723	0.025	0.025	0.000	0.000	0.000	0.000
225	A	228	ASP	-1	-0.921	-0.961	51.585	-0.025	-0.025	0.000	0.000	0.000	0.000
226	A	229	THR	0	-0.031	-0.030	50.623	0.000	0.000	0.000	0.000	0.000	0.000
227	A	230	PHE	0	-0.001	0.018	51.696	0.002	0.002	0.000	0.000	0.000	0.000
228	A	231	GLU	-1	-0.769	-0.874	53.887	-0.011	-0.011	0.000	0.000	0.000	0.000
229	A	232	ILE	0	0.003	0.002	55.498	0.001	0.001	0.000	0.000	0.000	0.000
230	A	233	SER	0	0.013	-0.018	51.905	0.001	0.001	0.000	0.000	0.000	0.000
231	A	234	LEU	0	0.004	0.011	54.826	0.001	0.001	0.000	0.000	0.000	0.000
232	A	235	ALA	0	-0.017	0.000	57.208	0.001	0.001	0.000	0.000	0.000	0.000
233	A	236	ALA	0	-0.012	-0.011	56.471	0.001	0.001	0.000	0.000	0.000	0.000
234	A	237	LEU	0	-0.062	0.006	53.702	0.001	0.001	0.000	0.000	0.000	0.000
235	A	238	LYS	1	0.890	0.954	57.414	0.000	0.000	0.000	0.000	0.000	0.000
236	A	239	ARG	1	0.951	0.962	59.471	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	240	LYS	1	0.892	0.929	58.916	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	241	GLY	0	0.002	0.025	56.058	0.001	0.001	0.000	0.000	0.000	0.000
239	A	242	VAL	0	0.010	-0.001	50.180	0.000	0.000	0.000	0.000	0.000	0.000
240	A	243	PHE	0	0.004	-0.012	50.061	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	244	VAL	0	0.030	0.020	44.836	0.001	0.001	0.000	0.000	0.000	0.000
242	A	245	SER	0	0.001	0.013	46.741	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	246	PHE	0	0.021	-0.005	40.330	0.001	0.001	0.000	0.000	0.000	0.000
244	A	247	GLY	0	0.066	0.032	39.673	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	248	ASN	0	0.034	0.023	39.301	0.004	0.004	0.000	0.000	0.000	0.000
246	A	249	ALA	0	0.024	0.021	41.133	0.001	0.001	0.000	0.000	0.000	0.000
247	A	250	SER	0	0.015	-0.011	44.204	0.001	0.001	0.000	0.000	0.000	0.000
248	A	251	GLY	0	-0.024	-0.004	44.435	0.002	0.002	0.000	0.000	0.000	0.000
249	A	252	LEU	0	-0.008	-0.001	45.421	0.000	0.000	0.000	0.000	0.000	0.000
250	A	253	ILE	0	-0.070	-0.015	48.109	0.000	0.000	0.000	0.000	0.000	0.000
251	A	254	PRO	0	-0.005	0.000	50.682	0.001	0.001	0.000	0.000	0.000	0.000
252	A	255	PRO	0	0.035	0.013	52.897	0.001	0.001	0.000	0.000	0.000	0.000
253	A	256	PHE	0	0.040	0.017	53.623	0.000	0.000	0.000	0.000	0.000	0.000
254	A	257	SER	0	0.019	0.009	55.328	0.001	0.001	0.000	0.000	0.000	0.000
255	A	258	ILE	0	0.072	0.016	55.255	0.000	0.000	0.000	0.000	0.000	0.000
256	A	259	THR	0	0.033	0.020	57.888	0.000	0.000	0.000	0.000	0.000	0.000
257	A	260	ARG	1	0.809	0.874	58.227	0.010	0.010	0.000	0.000	0.000	0.000
258	A	261	LEU	0	-0.013	0.002	54.744	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	262	SER	0	0.013	0.009	59.050	0.001	0.001	0.000	0.000	0.000	0.000
260	A	263	PRO	0	-0.007	0.010	62.328	0.001	0.001	0.000	0.000	0.000	0.000
261	A	264	LYS	1	0.798	0.879	60.428	0.006	0.006	0.000	0.000	0.000	0.000
262	A	265	ASN	0	-0.018	-0.007	60.509	0.000	0.000	0.000	0.000	0.000	0.000
263	A	266	ILE	0	-0.025	-0.007	55.160	0.000	0.000	0.000	0.000	0.000	0.000
264	A	267	THR	0	0.028	0.023	51.362	0.001	0.001	0.000	0.000	0.000	0.000
265	A	268	LEU	0	-0.031	-0.015	50.289	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	269	VAL	0	0.033	0.021	45.077	0.001	0.001	0.000	0.000	0.000	0.000
267	A	270	ARG	1	0.880	0.929	40.988	0.012	0.012	0.000	0.000	0.000	0.000
268	A	271	PRO	0	-0.007	0.017	40.905	0.001	0.001	0.000	0.000	0.000	0.000
269	A	272	GLN	0	-0.026	-0.040	35.775	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	273	LEU	0	0.038	0.015	31.298	0.003	0.003	0.000	0.000	0.000	0.000
271	A	274	TYR	0	0.048	0.019	28.623	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	275	GLY	0	-0.039	-0.008	33.491	0.005	0.005	0.000	0.000	0.000	0.000
273	A	276	TYR	0	-0.018	-0.012	35.879	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	277	ILE	0	-0.048	-0.027	29.582	0.000	0.000	0.000	0.000	0.000	0.000
275	A	278	ALA	0	-0.012	0.008	31.142	0.003	0.003	0.000	0.000	0.000	0.000
276	A	279	ASP	-1	-0.838	-0.909	31.904	0.071	0.071	0.000	0.000	0.000	0.000
277	A	280	PRO	0	0.020	-0.002	28.899	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	281	GLU	-1	-0.952	-0.979	30.392	0.067	0.067	0.000	0.000	0.000	0.000
279	A	282	GLU	-1	-0.875	-0.934	33.250	0.033	0.033	0.000	0.000	0.000	0.000
280	A	283	TRP	0	-0.027	-0.025	25.033	-0.015	-0.015	0.000	0.000	0.000	0.000
281	A	284	LYS	1	0.861	0.936	29.352	-0.077	-0.077	0.000	0.000	0.000	0.000
282	A	285	TYR	0	-0.052	-0.027	30.519	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	286	TYR	0	-0.012	-0.051	33.082	-0.006	-0.006	0.000	0.000	0.000	0.000
284	A	287	SER	0	-0.058	-0.056	27.627	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	288	ASP	-1	-0.792	-0.885	29.386	0.053	0.053	0.000	0.000	0.000	0.000
286	A	289	GLU	-1	-0.886	-0.929	30.797	0.013	0.013	0.000	0.000	0.000	0.000
287	A	290	PHE	0	-0.060	-0.043	26.213	-0.008	-0.008	0.000	0.000	0.000	0.000
288	A	291	PHE	0	0.013	0.008	25.129	-0.006	-0.006	0.000	0.000	0.000	0.000
289	A	292	GLY	0	0.040	0.021	29.447	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	293	LEU	0	-0.023	0.005	32.504	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	294	VAL	0	0.034	0.020	29.248	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	295	ASN	0	-0.037	-0.008	27.429	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	296	SER	0	-0.042	-0.050	30.040	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	297	LYS	1	0.796	0.900	29.340	0.028	0.028	0.000	0.000	0.000	0.000
295	A	298	LYS	1	0.941	0.983	34.561	-0.008	-0.008	0.000	0.000	0.000	0.000
296	A	299	LEU	0	0.000	0.014	34.815	0.000	0.000	0.000	0.000	0.000	0.000
297	A	300	ASN	0	0.006	0.005	34.290	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	301	ILE	0	0.027	0.015	30.328	0.001	0.001	0.000	0.000	0.000	0.000
299	A	302	LYS	1	0.859	0.942	32.918	0.060	0.060	0.000	0.000	0.000	0.000
300	A	303	ILE	0	0.051	0.029	28.602	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	304	TYR	0	-0.117	-0.060	32.601	0.006	0.006	0.000	0.000	0.000	0.000
302	A	305	LYS	1	0.869	0.925	31.033	0.104	0.104	0.000	0.000	0.000	0.000
303	A	306	THR	0	-0.016	-0.011	24.552	0.002	0.002	0.000	0.000	0.000	0.000
304	A	307	TYR	0	-0.016	-0.042	26.123	0.006	0.006	0.000	0.000	0.000	0.000
305	A	308	PRO	0	0.019	0.031	22.415	-0.010	-0.010	0.000	0.000	0.000	0.000
306	A	309	LEU	0	0.027	0.020	18.144	0.015	0.015	0.000	0.000	0.000	0.000
307	A	310	ARG	1	0.976	0.977	21.428	0.311	0.311	0.000	0.000	0.000	0.000
308	A	311	ASP	-1	-0.890	-0.929	22.927	-0.157	-0.157	0.000	0.000	0.000	0.000
309	A	312	TYR	0	0.065	0.027	25.654	0.019	0.019	0.000	0.000	0.000	0.000
310	A	313	ARG	1	0.891	0.940	27.290	0.171	0.171	0.000	0.000	0.000	0.000
311	A	314	THR	0	-0.004	-0.017	30.063	0.016	0.016	0.000	0.000	0.000	0.000
312	A	315	ALA	0	0.000	0.003	29.239	0.011	0.011	0.000	0.000	0.000	0.000
313	A	316	ALA	0	-0.030	-0.019	31.045	0.011	0.011	0.000	0.000	0.000	0.000
314	A	317	ALA	0	0.030	0.013	32.662	0.009	0.009	0.000	0.000	0.000	0.000
315	A	318	ASP	-1	-0.738	-0.830	33.911	-0.095	-0.095	0.000	0.000	0.000	0.000
316	A	319	ILE	0	-0.039	0.001	32.670	0.009	0.009	0.000	0.000	0.000	0.000
317	A	320	GLU	-1	-0.771	-0.821	35.478	-0.076	-0.076	0.000	0.000	0.000	0.000
318	A	321	SER	0	0.003	0.025	38.339	0.007	0.007	0.000	0.000	0.000	0.000
319	A	322	ARG	1	0.988	0.971	40.121	0.051	0.051	0.000	0.000	0.000	0.000
320	A	323	LYS	1	0.950	0.962	42.684	0.057	0.057	0.000	0.000	0.000	0.000
321	A	324	THR	0	0.007	0.015	36.253	0.001	0.001	0.000	0.000	0.000	0.000
322	A	325	VAL	0	0.001	-0.007	38.967	0.004	0.004	0.000	0.000	0.000	0.000
323	A	326	GLY	0	0.025	0.006	35.582	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	327	LYS	1	0.760	0.871	28.673	0.070	0.070	0.000	0.000	0.000	0.000
325	A	328	LEU	0	-0.016	0.016	29.889	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	329	VAL	0	0.010	0.000	23.956	0.003	0.003	0.000	0.000	0.000	0.000
327	A	330	LEU	0	-0.004	0.000	22.751	-0.004	-0.004	0.000	0.000	0.000	0.000
328	A	331	GLU	-1	-0.813	-0.929	19.577	-0.248	-0.248	0.000	0.000	0.000	0.000
329	A	332	ILE	0	-0.022	-0.009	14.904	-0.010	-0.010	0.000	0.000	0.000	0.000
330	A	333	PRO	0	-0.010	0.005	15.306	-0.013	-0.013	0.000	0.000	0.000	0.000
331	A	334	GLN	0	0.068	0.042	10.341	-0.291	-0.291	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:THR)