FMO DATABASE

FMODB ID: M93YZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5023470.373423
FMO2-HF: Nuclear repulsion	4897557.543997
FMO2-HF: Total energy	-125912.829426
FMO2-MP2: Total energy	-126289.162527

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.
0.312	3.083	-0.007	-1.269	-1.495	0.005

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 : 0.021 / q_NPA : 0.009

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	6	PRO	0	-0.025	-0.002	3.823	-0.901	1.787	-0.006	-1.265	-1.417	0.005
4	A	7	GLU	-1	-0.882	-0.943	5.002	-0.002	0.081	-0.001	-0.004	-0.078	0.000
5	A	8	GLN	0	-0.011	-0.007	8.124	0.183	0.183	0.000	0.000	0.000	0.000
6	A	9	GLN	0	-0.003	-0.002	9.632	-0.242	-0.242	0.000	0.000	0.000	0.000
7	A	10	LYS	1	0.867	0.946	12.131	0.517	0.517	0.000	0.000	0.000	0.000
8	A	11	VAL	0	-0.013	-0.007	15.508	0.001	0.001	0.000	0.000	0.000	0.000
9	A	12	ILE	0	-0.057	-0.032	18.336	0.003	0.003	0.000	0.000	0.000	0.000
10	A	13	LEU	0	0.003	0.007	20.812	0.017	0.017	0.000	0.000	0.000	0.000
11	A	14	ILE	0	-0.062	-0.025	24.056	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	15	ASP	-1	-0.765	-0.904	26.079	-0.131	-0.131	0.000	0.000	0.000	0.000
13	A	16	GLU	-1	-0.988	-1.004	28.470	-0.082	-0.082	0.000	0.000	0.000	0.000
14	A	17	ILE	0	-0.053	-0.025	32.155	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	18	GLY	0	0.050	0.024	34.844	0.001	0.001	0.000	0.000	0.000	0.000
16	A	19	GLY	0	0.005	0.007	35.640	0.001	0.001	0.000	0.000	0.000	0.000
17	A	20	TYR	0	-0.009	-0.042	32.939	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	21	ASP	-1	-0.876	-0.940	31.555	-0.111	-0.111	0.000	0.000	0.000	0.000
19	A	22	VAL	0	0.012	0.005	30.944	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	23	ILE	0	-0.084	-0.028	26.630	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	24	LYS	1	0.930	0.973	24.524	0.141	0.141	0.000	0.000	0.000	0.000
22	A	25	TYR	0	-0.010	-0.016	17.747	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	26	GLU	-1	-0.893	-0.953	19.947	-0.211	-0.211	0.000	0.000	0.000	0.000
24	A	27	ASP	-1	-0.892	-0.950	15.243	-0.492	-0.492	0.000	0.000	0.000	0.000
25	A	28	TYR	0	0.015	0.001	14.997	0.056	0.056	0.000	0.000	0.000	0.000
26	A	29	PRO	0	0.066	0.024	13.051	-0.074	-0.074	0.000	0.000	0.000	0.000
27	A	30	VAL	0	-0.023	0.000	8.673	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	31	PRO	0	-0.049	-0.015	11.636	0.093	0.093	0.000	0.000	0.000	0.000
29	A	32	SER	0	0.030	0.014	11.486	0.064	0.064	0.000	0.000	0.000	0.000
30	A	33	ILE	0	-0.030	-0.025	10.559	-0.083	-0.083	0.000	0.000	0.000	0.000
31	A	34	SER	0	-0.019	-0.016	13.958	0.066	0.066	0.000	0.000	0.000	0.000
32	A	35	GLU	-1	-0.913	-0.985	15.786	0.368	0.368	0.000	0.000	0.000	0.000
33	A	36	GLU	-1	-0.879	-0.936	17.715	0.209	0.209	0.000	0.000	0.000	0.000
34	A	37	GLU	-1	-0.906	-0.938	16.065	0.171	0.171	0.000	0.000	0.000	0.000
35	A	38	LEU	0	-0.002	-0.007	13.729	0.079	0.079	0.000	0.000	0.000	0.000
36	A	39	LEU	0	-0.007	-0.002	7.957	-0.050	-0.050	0.000	0.000	0.000	0.000
37	A	40	ILE	0	-0.004	-0.006	11.063	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	41	LYS	1	0.914	0.950	7.931	1.351	1.351	0.000	0.000	0.000	0.000
39	A	42	ASN	0	-0.010	0.027	11.460	0.082	0.082	0.000	0.000	0.000	0.000
40	A	43	LYS	1	0.869	0.924	14.388	0.231	0.231	0.000	0.000	0.000	0.000
41	A	44	TYR	0	-0.064	-0.069	16.437	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	45	THR	0	0.004	-0.015	20.063	0.015	0.015	0.000	0.000	0.000	0.000
43	A	46	GLY	0	0.020	0.019	22.270	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	47	VAL	0	0.011	0.002	26.057	0.002	0.002	0.000	0.000	0.000	0.000
45	A	48	ASN	0	-0.050	-0.041	28.205	0.016	0.016	0.000	0.000	0.000	0.000
46	A	49	TYR	0	0.008	-0.010	31.059	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	50	ILE	0	-0.002	-0.013	29.735	0.002	0.002	0.000	0.000	0.000	0.000
48	A	51	GLU	-1	-0.783	-0.895	27.849	-0.084	-0.084	0.000	0.000	0.000	0.000
49	A	52	SER	0	-0.039	-0.026	31.112	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	53	TYR	0	-0.063	-0.035	34.217	0.002	0.002	0.000	0.000	0.000	0.000
51	A	54	PHE	0	0.027	0.018	30.775	0.004	0.004	0.000	0.000	0.000	0.000
52	A	55	ARG	1	0.765	0.882	31.723	0.092	0.092	0.000	0.000	0.000	0.000
53	A	56	LYS	1	0.950	0.961	33.326	0.064	0.064	0.000	0.000	0.000	0.000
54	A	57	GLY	0	0.039	0.031	36.069	0.002	0.002	0.000	0.000	0.000	0.000
55	A	58	ILE	0	-0.091	-0.031	37.377	0.004	0.004	0.000	0.000	0.000	0.000
56	A	59	TYR	0	-0.058	-0.044	34.947	0.005	0.005	0.000	0.000	0.000	0.000
57	A	60	PRO	0	0.027	0.019	35.118	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	61	CYS	0	-0.056	-0.029	29.786	0.001	0.001	0.000	0.000	0.000	0.000
59	A	62	GLU	-1	-0.902	-0.943	27.415	-0.034	-0.034	0.000	0.000	0.000	0.000
60	A	63	LYS	1	0.855	0.937	27.804	0.063	0.063	0.000	0.000	0.000	0.000
61	A	64	PRO	0	0.095	0.041	23.734	0.006	0.006	0.000	0.000	0.000	0.000
62	A	65	TYR	0	-0.059	-0.011	25.066	0.009	0.009	0.000	0.000	0.000	0.000
63	A	66	VAL	0	-0.014	-0.004	19.763	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	67	LEU	0	-0.039	-0.007	23.082	0.015	0.015	0.000	0.000	0.000	0.000
65	A	68	GLY	0	0.027	0.010	23.122	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	69	ARG	1	0.954	0.960	23.818	0.049	0.049	0.000	0.000	0.000	0.000
67	A	70	GLU	-1	-0.731	-0.850	24.286	-0.055	-0.055	0.000	0.000	0.000	0.000
68	A	71	ALA	0	-0.016	0.014	19.214	-0.021	-0.021	0.000	0.000	0.000	0.000
69	A	72	SER	0	0.009	-0.005	19.317	0.019	0.019	0.000	0.000	0.000	0.000
70	A	73	GLY	0	0.036	0.011	15.211	-0.049	-0.049	0.000	0.000	0.000	0.000
71	A	74	THR	0	-0.007	0.013	10.808	0.060	0.060	0.000	0.000	0.000	0.000
72	A	75	VAL	0	0.007	0.021	11.417	-0.076	-0.076	0.000	0.000	0.000	0.000
73	A	76	VAL	0	-0.015	-0.020	6.504	-0.042	-0.042	0.000	0.000	0.000	0.000
74	A	77	ALA	0	0.000	-0.003	6.824	0.343	0.343	0.000	0.000	0.000	0.000
75	A	78	LYS	1	0.886	0.946	8.805	-0.683	-0.683	0.000	0.000	0.000	0.000
76	A	79	GLY	0	0.019	0.030	11.942	0.138	0.138	0.000	0.000	0.000	0.000
77	A	80	LYS	1	0.918	0.936	14.488	-0.522	-0.522	0.000	0.000	0.000	0.000
78	A	81	GLY	0	0.029	0.027	16.094	-0.019	-0.019	0.000	0.000	0.000	0.000
79	A	82	VAL	0	-0.052	-0.004	16.047	-0.039	-0.039	0.000	0.000	0.000	0.000
80	A	83	THR	0	0.000	-0.014	17.662	0.032	0.032	0.000	0.000	0.000	0.000
81	A	84	ASN	0	-0.002	-0.004	20.044	0.017	0.017	0.000	0.000	0.000	0.000
82	A	85	PHE	0	-0.038	-0.027	16.386	-0.032	-0.032	0.000	0.000	0.000	0.000
83	A	86	GLU	-1	-0.951	-0.977	14.648	0.384	0.384	0.000	0.000	0.000	0.000
84	A	87	VAL	0	-0.027	-0.015	8.003	-0.061	-0.061	0.000	0.000	0.000	0.000
85	A	88	GLY	0	0.005	0.000	10.937	0.014	0.014	0.000	0.000	0.000	0.000
86	A	89	ASP	-1	-0.845	-0.910	11.631	0.127	0.127	0.000	0.000	0.000	0.000
87	A	90	GLN	0	-0.006	-0.010	14.515	-0.057	-0.057	0.000	0.000	0.000	0.000
88	A	91	VAL	0	-0.006	-0.011	16.028	0.031	0.031	0.000	0.000	0.000	0.000
89	A	92	ALA	0	0.006	-0.006	18.604	-0.037	-0.037	0.000	0.000	0.000	0.000
90	A	93	TYR	0	-0.047	-0.071	17.094	0.033	0.033	0.000	0.000	0.000	0.000
91	A	94	ILE	0	-0.025	-0.018	22.243	-0.021	-0.021	0.000	0.000	0.000	0.000
92	A	95	SER	0	-0.011	-0.029	19.922	0.015	0.015	0.000	0.000	0.000	0.000
93	A	96	ASN	0	0.001	0.000	21.568	-0.016	-0.016	0.000	0.000	0.000	0.000
94	A	97	SER	0	0.028	0.012	19.462	0.005	0.005	0.000	0.000	0.000	0.000
95	A	98	THR	0	0.013	0.010	19.012	-0.015	-0.015	0.000	0.000	0.000	0.000
96	A	99	PHE	0	-0.070	-0.017	19.585	-0.027	-0.027	0.000	0.000	0.000	0.000
97	A	100	ALA	0	0.039	0.002	16.052	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	101	GLN	0	-0.017	-0.015	11.813	0.000	0.000	0.000	0.000	0.000	0.000
99	A	102	TYR	0	-0.012	-0.008	6.644	-0.099	-0.099	0.000	0.000	0.000	0.000
100	A	103	SER	0	0.023	0.013	12.987	0.022	0.022	0.000	0.000	0.000	0.000
101	A	104	LYS	1	0.956	0.988	14.139	-0.107	-0.107	0.000	0.000	0.000	0.000
102	A	105	ILE	0	-0.004	0.014	15.980	-0.032	-0.032	0.000	0.000	0.000	0.000
103	A	106	SER	0	0.073	0.049	17.809	0.036	0.036	0.000	0.000	0.000	0.000
104	A	107	SER	0	-0.030	-0.032	18.420	-0.023	-0.023	0.000	0.000	0.000	0.000
105	A	108	GLN	0	0.041	0.020	20.127	-0.024	-0.024	0.000	0.000	0.000	0.000
106	A	109	GLY	0	0.002	0.017	22.759	-0.013	-0.013	0.000	0.000	0.000	0.000
107	A	110	PRO	0	0.002	0.003	24.368	0.002	0.002	0.000	0.000	0.000	0.000
108	A	111	VAL	0	-0.009	-0.017	18.912	-0.019	-0.019	0.000	0.000	0.000	0.000
109	A	112	MET	0	-0.013	0.010	22.287	0.009	0.009	0.000	0.000	0.000	0.000
110	A	113	LYS	1	0.926	0.966	19.210	-0.175	-0.175	0.000	0.000	0.000	0.000
111	A	114	LEU	0	-0.026	0.001	19.739	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	115	PRO	0	0.038	0.018	20.421	0.015	0.015	0.000	0.000	0.000	0.000
113	A	116	LYS	1	1.023	1.015	17.983	-0.113	-0.113	0.000	0.000	0.000	0.000
114	A	117	GLY	0	-0.057	-0.028	19.164	-0.014	-0.014	0.000	0.000	0.000	0.000
115	A	118	THR	0	-0.046	-0.028	20.101	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	119	SER	0	0.029	0.017	20.034	-0.017	-0.017	0.000	0.000	0.000	0.000
117	A	120	ASP	-1	-0.720	-0.847	18.751	-0.240	-0.240	0.000	0.000	0.000	0.000
118	A	121	GLU	-1	-0.890	-0.963	20.700	-0.129	-0.129	0.000	0.000	0.000	0.000
119	A	122	GLU	-1	-0.913	-0.962	23.647	-0.037	-0.037	0.000	0.000	0.000	0.000
120	A	123	LEU	0	0.015	0.018	17.328	0.005	0.005	0.000	0.000	0.000	0.000
121	A	124	LYS	1	0.912	0.986	21.616	0.152	0.152	0.000	0.000	0.000	0.000
122	A	125	LEU	0	-0.028	-0.024	23.669	0.007	0.007	0.000	0.000	0.000	0.000
123	A	126	TYR	0	0.018	0.011	22.697	0.009	0.009	0.000	0.000	0.000	0.000
124	A	127	ALA	0	0.021	0.013	22.143	0.008	0.008	0.000	0.000	0.000	0.000
125	A	128	ALA	0	-0.057	-0.026	24.233	0.002	0.002	0.000	0.000	0.000	0.000
126	A	129	GLY	0	0.013	-0.017	27.611	0.005	0.005	0.000	0.000	0.000	0.000
127	A	130	LEU	0	0.024	0.033	24.533	0.008	0.008	0.000	0.000	0.000	0.000
128	A	131	LEU	0	0.010	-0.008	28.256	0.009	0.009	0.000	0.000	0.000	0.000
129	A	132	GLN	0	-0.038	-0.013	30.499	0.006	0.006	0.000	0.000	0.000	0.000
130	A	133	VAL	0	0.021	0.009	32.000	0.004	0.004	0.000	0.000	0.000	0.000
131	A	134	LEU	0	0.068	0.047	28.906	0.004	0.004	0.000	0.000	0.000	0.000
132	A	135	THR	0	-0.046	-0.029	33.374	0.004	0.004	0.000	0.000	0.000	0.000
133	A	136	ALA	0	-0.013	-0.013	35.956	0.003	0.003	0.000	0.000	0.000	0.000
134	A	137	LEU	0	-0.014	0.003	34.353	0.001	0.001	0.000	0.000	0.000	0.000
135	A	138	SER	0	0.058	0.032	36.742	0.002	0.002	0.000	0.000	0.000	0.000
136	A	139	PHE	0	-0.027	-0.028	38.490	0.000	0.000	0.000	0.000	0.000	0.000
137	A	140	THR	0	-0.063	-0.053	41.229	0.001	0.001	0.000	0.000	0.000	0.000
138	A	141	ASN	0	-0.036	-0.008	40.522	0.000	0.000	0.000	0.000	0.000	0.000
139	A	142	GLU	-1	-0.799	-0.874	39.632	0.019	0.019	0.000	0.000	0.000	0.000
140	A	143	ALA	0	-0.074	-0.011	42.938	0.000	0.000	0.000	0.000	0.000	0.000
141	A	144	TYR	0	-0.081	-0.083	44.637	0.000	0.000	0.000	0.000	0.000	0.000
142	A	145	HIS	0	-0.037	-0.002	45.179	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	146	VAL	0	-0.057	-0.028	46.446	0.000	0.000	0.000	0.000	0.000	0.000
144	A	147	LYS	1	0.885	0.937	48.157	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	148	LYS	1	0.992	0.991	50.901	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	149	GLY	0	-0.073	-0.047	52.086	0.001	0.001	0.000	0.000	0.000	0.000
147	A	150	ASP	-1	-0.756	-0.835	51.725	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	151	TYR	0	-0.018	-0.015	53.265	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	152	VAL	0	0.004	0.000	48.318	0.001	0.001	0.000	0.000	0.000	0.000
150	A	153	LEU	0	-0.030	-0.002	51.331	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	154	LEU	0	-0.016	0.002	44.175	0.000	0.000	0.000	0.000	0.000	0.000
152	A	155	PHE	0	0.066	0.023	47.680	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	156	ALA	0	-0.012	-0.009	43.271	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	157	ALA	0	0.032	0.017	43.247	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	158	ALA	0	-0.016	-0.012	42.507	0.000	0.000	0.000	0.000	0.000	0.000
156	A	159	GLY	0	0.002	0.002	39.796	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	160	GLY	0	-0.002	-0.009	35.983	0.001	0.001	0.000	0.000	0.000	0.000
158	A	161	VAL	0	0.071	0.023	36.425	0.001	0.001	0.000	0.000	0.000	0.000
159	A	162	GLY	0	0.014	0.021	38.099	0.003	0.003	0.000	0.000	0.000	0.000
160	A	163	LEU	0	-0.003	-0.005	38.095	0.003	0.003	0.000	0.000	0.000	0.000
161	A	164	ILE	0	0.017	0.022	34.801	0.002	0.002	0.000	0.000	0.000	0.000
162	A	165	LEU	0	0.017	0.002	38.660	0.003	0.003	0.000	0.000	0.000	0.000
163	A	166	ASN	0	-0.024	-0.021	41.879	0.004	0.004	0.000	0.000	0.000	0.000
164	A	167	GLN	0	0.024	0.026	37.318	0.003	0.003	0.000	0.000	0.000	0.000
165	A	168	LEU	0	0.026	0.010	38.417	0.003	0.003	0.000	0.000	0.000	0.000
166	A	169	LEU	0	-0.002	-0.005	42.233	0.003	0.003	0.000	0.000	0.000	0.000
167	A	170	LYS	1	0.959	0.996	45.304	0.016	0.016	0.000	0.000	0.000	0.000
168	A	171	MET	0	-0.049	-0.025	40.070	0.001	0.001	0.000	0.000	0.000	0.000
169	A	172	LYS	1	0.938	0.980	42.447	0.001	0.001	0.000	0.000	0.000	0.000
170	A	173	GLY	0	-0.020	-0.006	46.871	0.002	0.002	0.000	0.000	0.000	0.000
171	A	174	ALA	0	-0.026	0.002	49.017	0.001	0.001	0.000	0.000	0.000	0.000
172	A	175	HIS	1	0.831	0.907	50.651	0.006	0.006	0.000	0.000	0.000	0.000
173	A	176	THR	0	0.021	0.015	47.478	0.001	0.001	0.000	0.000	0.000	0.000
174	A	177	ILE	0	-0.003	-0.006	50.584	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	178	ALA	0	0.025	0.009	48.595	0.000	0.000	0.000	0.000	0.000	0.000
176	A	179	VAL	0	0.008	0.012	49.420	0.000	0.000	0.000	0.000	0.000	0.000
177	A	180	ALA	0	-0.030	-0.028	47.434	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	181	SER	0	0.045	0.024	48.095	0.001	0.001	0.000	0.000	0.000	0.000
179	A	182	THR	0	0.000	0.012	47.746	0.000	0.000	0.000	0.000	0.000	0.000
180	A	183	ASP	-1	-0.717	-0.861	49.917	-0.030	-0.030	0.000	0.000	0.000	0.000
181	A	184	GLU	-1	-0.977	-0.982	45.026	-0.050	-0.050	0.000	0.000	0.000	0.000
182	A	185	LYS	1	0.859	0.914	43.263	0.047	0.047	0.000	0.000	0.000	0.000
183	A	186	LEU	0	0.007	0.009	46.005	0.000	0.000	0.000	0.000	0.000	0.000
184	A	187	LYS	1	0.926	0.978	46.002	0.043	0.043	0.000	0.000	0.000	0.000
185	A	188	ILE	0	0.034	0.018	41.431	0.001	0.001	0.000	0.000	0.000	0.000
186	A	189	ALA	0	0.009	0.002	44.115	0.001	0.001	0.000	0.000	0.000	0.000
187	A	190	LYS	1	0.855	0.926	45.472	0.022	0.022	0.000	0.000	0.000	0.000
188	A	191	GLU	-1	-0.946	-0.971	44.370	-0.037	-0.037	0.000	0.000	0.000	0.000
189	A	192	TYR	0	-0.057	-0.036	37.396	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	193	GLY	0	-0.020	-0.013	43.291	0.002	0.002	0.000	0.000	0.000	0.000
191	A	194	ALA	0	-0.012	0.000	46.063	0.002	0.002	0.000	0.000	0.000	0.000
192	A	195	GLU	-1	-0.899	-0.949	48.523	-0.012	-0.012	0.000	0.000	0.000	0.000
193	A	196	TYR	0	-0.013	-0.006	52.172	0.000	0.000	0.000	0.000	0.000	0.000
194	A	197	LEU	0	-0.036	-0.022	50.231	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	198	ILE	0	0.028	0.029	52.958	0.001	0.001	0.000	0.000	0.000	0.000
196	A	199	ASN	0	-0.012	-0.037	52.888	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	200	ALA	0	0.016	-0.017	52.297	0.001	0.001	0.000	0.000	0.000	0.000
198	A	201	SER	0	-0.061	-0.042	52.604	0.000	0.000	0.000	0.000	0.000	0.000
199	A	202	LYS	1	0.839	0.923	55.287	0.031	0.031	0.000	0.000	0.000	0.000
200	A	203	GLU	-1	-0.877	-0.934	57.303	-0.021	-0.021	0.000	0.000	0.000	0.000
201	A	204	ASP	-1	-0.879	-0.934	58.625	-0.017	-0.017	0.000	0.000	0.000	0.000
202	A	205	ILE	0	0.039	-0.002	54.234	0.001	0.001	0.000	0.000	0.000	0.000
203	A	206	LEU	0	0.049	0.024	57.928	0.001	0.001	0.000	0.000	0.000	0.000
204	A	207	ARG	1	0.967	0.987	60.086	0.015	0.015	0.000	0.000	0.000	0.000
205	A	208	GLN	0	-0.019	-0.008	58.855	0.002	0.002	0.000	0.000	0.000	0.000
206	A	209	VAL	0	0.027	0.019	56.255	0.001	0.001	0.000	0.000	0.000	0.000
207	A	210	LEU	0	0.000	0.013	58.996	0.001	0.001	0.000	0.000	0.000	0.000
208	A	211	LYS	1	0.957	0.994	62.487	0.015	0.015	0.000	0.000	0.000	0.000
209	A	212	PHE	0	-0.004	-0.017	57.079	0.000	0.000	0.000	0.000	0.000	0.000
210	A	213	THR	0	-0.024	-0.009	58.356	0.001	0.001	0.000	0.000	0.000	0.000
211	A	214	ASN	0	-0.041	-0.020	61.095	0.001	0.001	0.000	0.000	0.000	0.000
212	A	215	GLY	0	-0.011	-0.015	64.209	0.001	0.001	0.000	0.000	0.000	0.000
213	A	216	LYS	1	0.872	0.939	62.626	0.004	0.004	0.000	0.000	0.000	0.000
214	A	217	GLY	0	0.056	0.033	60.058	0.001	0.001	0.000	0.000	0.000	0.000
215	A	218	VAL	0	-0.049	-0.032	54.394	0.000	0.000	0.000	0.000	0.000	0.000
216	A	219	ASP	-1	-0.846	-0.926	53.993	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	220	ALA	0	0.033	0.010	50.276	0.001	0.001	0.000	0.000	0.000	0.000
218	A	221	SER	0	-0.038	-0.017	50.872	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	222	PHE	0	0.043	0.019	44.308	0.001	0.001	0.000	0.000	0.000	0.000
220	A	223	ASP	-1	-0.787	-0.877	47.134	-0.022	-0.022	0.000	0.000	0.000	0.000
221	A	224	SER	0	-0.008	-0.011	42.751	0.000	0.000	0.000	0.000	0.000	0.000
222	A	225	VAL	0	-0.052	-0.033	44.566	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	226	GLY	0	0.007	0.008	47.220	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	227	LYS	1	0.972	0.976	48.744	0.024	0.024	0.000	0.000	0.000	0.000
225	A	228	ASP	-1	-0.912	-0.954	51.650	-0.025	-0.025	0.000	0.000	0.000	0.000
226	A	229	THR	0	-0.041	-0.040	50.749	0.000	0.000	0.000	0.000	0.000	0.000
227	A	230	PHE	0	0.001	0.019	51.697	0.002	0.002	0.000	0.000	0.000	0.000
228	A	231	GLU	-1	-0.802	-0.913	53.907	-0.011	-0.011	0.000	0.000	0.000	0.000
229	A	232	ILE	0	0.001	0.003	55.626	0.001	0.001	0.000	0.000	0.000	0.000
230	A	233	SER	0	0.006	-0.020	51.948	0.001	0.001	0.000	0.000	0.000	0.000
231	A	234	LEU	0	0.005	0.014	54.873	0.001	0.001	0.000	0.000	0.000	0.000
232	A	235	ALA	0	-0.013	0.001	57.248	0.001	0.001	0.000	0.000	0.000	0.000
233	A	236	ALA	0	-0.008	-0.010	56.544	0.001	0.001	0.000	0.000	0.000	0.000
234	A	237	LEU	0	-0.062	0.006	53.756	0.001	0.001	0.000	0.000	0.000	0.000
235	A	238	LYS	1	0.943	1.002	57.355	0.001	0.001	0.000	0.000	0.000	0.000
236	A	239	ARG	1	0.964	0.965	59.503	0.000	0.000	0.000	0.000	0.000	0.000
237	A	240	LYS	1	0.870	0.916	58.982	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	241	GLY	0	0.004	0.025	56.085	0.001	0.001	0.000	0.000	0.000	0.000
239	A	242	VAL	0	0.013	0.003	50.129	0.000	0.000	0.000	0.000	0.000	0.000
240	A	243	PHE	0	0.019	-0.008	49.841	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	244	VAL	0	0.020	0.017	44.824	0.001	0.001	0.000	0.000	0.000	0.000
242	A	245	SER	0	-0.006	0.000	46.303	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	246	PHE	0	-0.006	-0.010	40.386	0.001	0.001	0.000	0.000	0.000	0.000
244	A	247	GLY	0	0.056	0.027	39.677	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	248	ASN	0	0.034	0.011	39.330	0.004	0.004	0.000	0.000	0.000	0.000
246	A	249	ALA	0	0.025	0.020	41.135	0.001	0.001	0.000	0.000	0.000	0.000
247	A	250	SER	0	-0.009	-0.012	44.176	0.002	0.002	0.000	0.000	0.000	0.000
248	A	251	GLY	0	-0.002	0.010	44.449	0.002	0.002	0.000	0.000	0.000	0.000
249	A	252	LEU	0	-0.005	-0.002	45.419	0.000	0.000	0.000	0.000	0.000	0.000
250	A	253	ILE	0	-0.065	-0.007	48.107	0.000	0.000	0.000	0.000	0.000	0.000
251	A	254	PRO	0	-0.003	-0.003	50.681	0.001	0.001	0.000	0.000	0.000	0.000
252	A	255	PRO	0	0.043	0.017	52.881	0.001	0.001	0.000	0.000	0.000	0.000
253	A	256	PHE	0	0.040	0.020	53.670	0.000	0.000	0.000	0.000	0.000	0.000
254	A	257	SER	0	0.001	0.003	55.327	0.001	0.001	0.000	0.000	0.000	0.000
255	A	258	ILE	0	0.073	0.013	55.251	0.000	0.000	0.000	0.000	0.000	0.000
256	A	259	THR	0	0.037	0.024	57.888	0.000	0.000	0.000	0.000	0.000	0.000
257	A	260	ARG	1	0.848	0.914	57.688	0.010	0.010	0.000	0.000	0.000	0.000
258	A	261	LEU	0	-0.012	0.000	54.790	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	262	SER	0	0.009	0.009	59.054	0.000	0.000	0.000	0.000	0.000	0.000
260	A	263	PRO	0	-0.005	0.014	62.332	0.001	0.001	0.000	0.000	0.000	0.000
261	A	264	LYS	1	0.798	0.881	60.554	0.007	0.007	0.000	0.000	0.000	0.000
262	A	265	ASN	0	-0.021	-0.007	60.423	0.000	0.000	0.000	0.000	0.000	0.000
263	A	266	ILE	0	-0.028	-0.008	55.164	0.000	0.000	0.000	0.000	0.000	0.000
264	A	267	THR	0	0.028	0.022	51.342	0.001	0.001	0.000	0.000	0.000	0.000
265	A	268	LEU	0	-0.026	-0.015	50.166	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	269	VAL	0	0.040	0.024	44.990	0.001	0.001	0.000	0.000	0.000	0.000
267	A	270	ARG	1	0.906	0.937	40.822	0.013	0.013	0.000	0.000	0.000	0.000
268	A	271	PRO	0	-0.014	0.016	40.946	0.001	0.001	0.000	0.000	0.000	0.000
269	A	272	GLN	0	-0.027	-0.042	35.927	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	273	LEU	0	0.029	0.011	31.330	0.003	0.003	0.000	0.000	0.000	0.000
271	A	274	TYR	0	0.040	0.007	28.911	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	275	GLY	0	-0.034	-0.006	33.494	0.005	0.005	0.000	0.000	0.000	0.000
273	A	276	TYR	0	-0.009	-0.007	35.893	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	277	ILE	0	-0.037	-0.018	29.560	0.000	0.000	0.000	0.000	0.000	0.000
275	A	278	ALA	0	-0.004	0.008	31.147	0.003	0.003	0.000	0.000	0.000	0.000
276	A	279	ASP	-1	-0.827	-0.896	31.906	0.064	0.064	0.000	0.000	0.000	0.000
277	A	280	PRO	0	0.023	0.000	29.029	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	281	GLU	-1	-0.961	-0.982	30.399	0.059	0.059	0.000	0.000	0.000	0.000
279	A	282	GLU	-1	-0.899	-0.954	33.260	0.028	0.028	0.000	0.000	0.000	0.000
280	A	283	TRP	0	-0.030	-0.027	25.086	-0.014	-0.014	0.000	0.000	0.000	0.000
281	A	284	LYS	1	0.897	0.967	29.380	-0.068	-0.068	0.000	0.000	0.000	0.000
282	A	285	TYR	0	-0.017	0.010	30.535	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	286	TYR	0	-0.014	-0.052	33.093	-0.006	-0.006	0.000	0.000	0.000	0.000
284	A	287	SER	0	-0.053	-0.050	27.640	-0.006	-0.006	0.000	0.000	0.000	0.000
285	A	288	ASP	-1	-0.812	-0.912	29.165	0.041	0.041	0.000	0.000	0.000	0.000
286	A	289	GLU	-1	-0.946	-0.974	30.794	0.008	0.008	0.000	0.000	0.000	0.000
287	A	290	PHE	0	-0.060	-0.042	26.333	-0.007	-0.007	0.000	0.000	0.000	0.000
288	A	291	PHE	0	0.003	0.004	25.205	-0.006	-0.006	0.000	0.000	0.000	0.000
289	A	292	GLY	0	0.035	0.018	29.457	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	293	LEU	0	-0.025	-0.006	32.510	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	294	VAL	0	0.017	0.009	29.240	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	295	ASN	0	-0.079	-0.029	27.440	0.000	0.000	0.000	0.000	0.000	0.000
293	A	296	SER	0	-0.046	-0.041	30.058	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	297	LYS	1	0.899	0.948	29.663	0.043	0.043	0.000	0.000	0.000	0.000
295	A	298	LYS	1	0.940	0.981	34.588	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	299	LEU	0	-0.001	0.011	34.820	0.000	0.000	0.000	0.000	0.000	0.000
297	A	300	ASN	0	-0.005	0.002	34.290	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	301	ILE	0	0.034	0.015	30.429	0.002	0.002	0.000	0.000	0.000	0.000
299	A	302	LYS	1	0.875	0.953	32.972	0.060	0.060	0.000	0.000	0.000	0.000
300	A	303	ILE	0	0.040	0.025	28.760	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	304	TYR	0	-0.084	-0.042	32.662	0.006	0.006	0.000	0.000	0.000	0.000
302	A	305	LYS	1	0.955	0.974	31.090	0.105	0.105	0.000	0.000	0.000	0.000
303	A	306	THR	0	-0.024	-0.014	24.682	0.003	0.003	0.000	0.000	0.000	0.000
304	A	307	TYR	0	-0.021	-0.046	26.207	0.006	0.006	0.000	0.000	0.000	0.000
305	A	308	PRO	0	0.044	0.042	22.396	-0.010	-0.010	0.000	0.000	0.000	0.000
306	A	309	LEU	0	0.025	0.021	18.155	0.016	0.016	0.000	0.000	0.000	0.000
307	A	310	ARG	1	0.963	0.968	21.102	0.312	0.312	0.000	0.000	0.000	0.000
308	A	311	ASP	-1	-0.896	-0.926	22.835	-0.155	-0.155	0.000	0.000	0.000	0.000
309	A	312	TYR	0	0.064	0.025	25.595	0.018	0.018	0.000	0.000	0.000	0.000
310	A	313	ARG	1	0.903	0.954	27.216	0.165	0.165	0.000	0.000	0.000	0.000
311	A	314	THR	0	-0.006	-0.019	29.999	0.015	0.015	0.000	0.000	0.000	0.000
312	A	315	ALA	0	0.006	0.009	29.355	0.010	0.010	0.000	0.000	0.000	0.000
313	A	316	ALA	0	-0.032	-0.021	31.039	0.011	0.011	0.000	0.000	0.000	0.000
314	A	317	ALA	0	0.024	0.009	32.606	0.009	0.009	0.000	0.000	0.000	0.000
315	A	318	ASP	-1	-0.822	-0.887	34.018	-0.098	-0.098	0.000	0.000	0.000	0.000
316	A	319	ILE	0	-0.049	-0.017	32.795	0.009	0.009	0.000	0.000	0.000	0.000
317	A	320	GLU	-1	-0.781	-0.863	35.266	-0.077	-0.077	0.000	0.000	0.000	0.000
318	A	321	SER	0	-0.014	0.021	38.422	0.007	0.007	0.000	0.000	0.000	0.000
319	A	322	ARG	1	0.981	0.966	40.203	0.051	0.051	0.000	0.000	0.000	0.000
320	A	323	LYS	1	0.953	0.969	42.762	0.058	0.058	0.000	0.000	0.000	0.000
321	A	324	THR	0	0.010	0.023	36.222	0.001	0.001	0.000	0.000	0.000	0.000
322	A	325	VAL	0	0.007	0.004	39.049	0.004	0.004	0.000	0.000	0.000	0.000
323	A	326	GLY	0	0.011	0.003	35.652	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	327	LYS	1	0.796	0.916	29.006	0.075	0.075	0.000	0.000	0.000	0.000
325	A	328	LEU	0	-0.010	0.017	29.982	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	329	VAL	0	0.000	-0.001	24.006	0.003	0.003	0.000	0.000	0.000	0.000
327	A	330	LEU	0	-0.011	-0.006	22.864	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	331	GLU	-1	-0.921	-0.971	19.461	-0.273	-0.273	0.000	0.000	0.000	0.000
329	A	332	ILE	0	-0.027	-0.011	15.010	-0.009	-0.009	0.000	0.000	0.000	0.000
330	A	333	PRO	0	0.006	0.015	15.146	-0.020	-0.020	0.000	0.000	0.000	0.000
331	A	334	GLN	0	0.025	0.015	10.246	-0.270	-0.270	0.000	0.000	0.000	0.000

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