FMO DATABASE

FMODB ID: 72ZNK

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5509944.132499
FMO2-HF: Nuclear repulsion	5375168.576514
FMO2-HF: Total energy	-134775.555985
FMO2-MP2: Total energy	-135162.583952

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.
-4.306	-0.474	0.198	-1.59	-2.439	0.005

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 : 0.015 / 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	-0.060	-0.026	3.073	-5.158	-2.453	0.129	-1.245	-1.589	0.004
4	A	6	GLY	0	0.038	0.014	4.556	-1.480	-1.344	-0.001	-0.012	-0.123	0.000
5	A	7	LYS	1	0.872	0.939	2.914	-0.192	0.526	0.068	-0.258	-0.528	0.001
6	A	8	THR	0	-0.034	-0.014	7.725	-0.019	-0.019	0.000	0.000	0.000	0.000
7	A	9	ALA	0	0.017	-0.004	10.764	0.070	0.070	0.000	0.000	0.000	0.000
8	A	10	ILE	0	-0.015	-0.009	13.716	-0.016	-0.016	0.000	0.000	0.000	0.000
9	A	11	VAL	0	0.007	-0.006	17.039	-0.031	-0.031	0.000	0.000	0.000	0.000
10	A	12	GLY	0	0.017	0.024	19.910	-0.033	-0.033	0.000	0.000	0.000	0.000
11	A	13	VAL	0	-0.061	-0.038	21.720	0.038	0.038	0.000	0.000	0.000	0.000
12	A	14	ALA	0	0.016	0.015	24.313	-0.022	-0.022	0.000	0.000	0.000	0.000
13	A	15	GLU	-1	-0.811	-0.881	27.765	0.197	0.197	0.000	0.000	0.000	0.000
14	A	16	SER	0	-0.018	-0.023	30.310	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	17	ASP	-1	-0.874	-0.932	33.127	0.127	0.127	0.000	0.000	0.000	0.000
16	A	18	GLN	0	-0.091	-0.056	36.340	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	19	ILE	0	-0.013	-0.008	33.144	0.008	0.008	0.000	0.000	0.000	0.000
18	A	20	GLY	0	0.028	0.014	36.574	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	21	LYS	1	0.916	0.953	38.565	-0.092	-0.092	0.000	0.000	0.000	0.000
20	A	22	VAL	0	-0.031	-0.019	38.346	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	23	PRO	0	0.009	-0.003	41.399	0.002	0.002	0.000	0.000	0.000	0.000
22	A	24	ASP	-1	-0.911	-0.963	43.678	0.090	0.090	0.000	0.000	0.000	0.000
23	A	25	LYS	1	0.831	0.917	38.687	-0.121	-0.121	0.000	0.000	0.000	0.000
24	A	26	PRO	0	0.013	0.008	38.380	0.004	0.004	0.000	0.000	0.000	0.000
25	A	27	ALA	0	0.042	0.005	33.452	0.003	0.003	0.000	0.000	0.000	0.000
26	A	28	ILE	0	0.010	0.008	33.175	0.008	0.008	0.000	0.000	0.000	0.000
27	A	29	ALA	0	0.022	0.013	33.780	0.004	0.004	0.000	0.000	0.000	0.000
28	A	30	LEU	0	0.002	0.000	33.654	0.002	0.002	0.000	0.000	0.000	0.000
29	A	31	HIS	0	-0.013	0.006	27.577	0.013	0.013	0.000	0.000	0.000	0.000
30	A	32	ALA	0	-0.003	-0.001	30.112	0.008	0.008	0.000	0.000	0.000	0.000
31	A	33	GLU	-1	-0.733	-0.842	31.736	0.134	0.134	0.000	0.000	0.000	0.000
32	A	34	ALA	0	0.006	0.009	28.755	0.000	0.000	0.000	0.000	0.000	0.000
33	A	35	ALA	0	0.014	0.000	27.211	0.008	0.008	0.000	0.000	0.000	0.000
34	A	36	LEU	0	-0.018	-0.011	27.994	0.002	0.002	0.000	0.000	0.000	0.000
35	A	37	ASN	0	-0.016	-0.014	30.255	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	38	ALA	0	-0.034	-0.013	24.841	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	39	LEU	0	-0.035	-0.025	24.719	0.004	0.004	0.000	0.000	0.000	0.000
38	A	40	GLU	-1	-0.906	-0.943	26.838	0.110	0.110	0.000	0.000	0.000	0.000
39	A	41	GLU	-1	-0.784	-0.856	25.240	0.195	0.195	0.000	0.000	0.000	0.000
40	A	42	ALA	0	0.047	0.019	23.256	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	43	GLY	0	-0.051	-0.029	25.118	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	44	LEU	0	-0.071	-0.015	22.166	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	45	THR	0	-0.035	-0.038	26.918	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	46	LEU	0	0.078	0.017	27.393	0.009	0.009	0.000	0.000	0.000	0.000
45	A	47	ARG	1	0.907	0.956	28.177	-0.097	-0.097	0.000	0.000	0.000	0.000
46	A	48	ASP	-1	-0.828	-0.902	24.316	0.132	0.132	0.000	0.000	0.000	0.000
47	A	49	VAL	0	-0.035	-0.006	23.112	0.015	0.015	0.000	0.000	0.000	0.000
48	A	50	ASP	-1	-0.700	-0.825	20.474	0.249	0.249	0.000	0.000	0.000	0.000
49	A	51	GLY	0	0.000	-0.006	19.899	0.010	0.010	0.000	0.000	0.000	0.000
50	A	52	LEU	0	-0.005	0.010	20.973	0.001	0.001	0.000	0.000	0.000	0.000
51	A	53	LEU	0	-0.073	-0.034	16.880	0.014	0.014	0.000	0.000	0.000	0.000
52	A	54	THR	0	0.009	-0.012	21.512	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	55	ALA	0	-0.010	-0.003	23.758	0.013	0.013	0.000	0.000	0.000	0.000
54	A	56	GLY	0	0.054	0.029	25.652	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	57	ILE	0	-0.020	-0.005	28.559	-0.017	-0.017	0.000	0.000	0.000	0.000
56	A	58	SER	0	0.012	0.031	28.149	0.025	0.025	0.000	0.000	0.000	0.000
57	A	59	PRO	0	0.039	0.012	24.838	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	60	LEU	0	0.000	0.010	27.261	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	61	GLU	-1	-0.887	-0.955	30.015	0.145	0.145	0.000	0.000	0.000	0.000
60	A	62	LEU	0	-0.002	-0.007	27.699	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	63	GLY	0	0.018	0.001	29.543	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	64	GLU	-1	-0.935	-0.957	30.097	0.115	0.115	0.000	0.000	0.000	0.000
63	A	65	TYR	0	-0.057	-0.033	33.697	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	66	LEU	0	-0.054	-0.034	29.113	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	67	GLY	0	-0.008	0.018	32.922	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	68	ILE	0	-0.081	-0.042	26.705	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	69	GLU	-1	-0.944	-0.982	29.119	0.121	0.121	0.000	0.000	0.000	0.000
68	A	70	PRO	0	-0.047	-0.004	23.744	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	71	SER	0	0.024	0.011	20.512	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	72	TYR	0	-0.045	-0.026	16.799	0.035	0.035	0.000	0.000	0.000	0.000
71	A	73	THR	0	0.044	0.024	20.968	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	74	ASP	-1	-0.853	-0.915	18.477	0.537	0.537	0.000	0.000	0.000	0.000
73	A	75	GLY	0	0.058	0.024	21.113	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	76	THR	0	-0.038	-0.031	22.383	0.038	0.038	0.000	0.000	0.000	0.000
75	A	77	ALA	0	-0.031	-0.011	24.236	-0.025	-0.025	0.000	0.000	0.000	0.000
76	A	78	VAL	0	0.072	0.023	26.501	0.004	0.004	0.000	0.000	0.000	0.000
77	A	79	GLY	0	-0.043	-0.033	29.751	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	80	GLY	0	0.000	0.025	26.799	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	81	SER	0	-0.020	-0.017	23.556	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	82	SER	0	-0.025	-0.015	20.818	0.036	0.036	0.000	0.000	0.000	0.000
81	A	83	PHE	0	0.026	0.011	19.687	-0.015	-0.015	0.000	0.000	0.000	0.000
82	A	84	VAL	0	0.093	0.027	15.014	-0.016	-0.016	0.000	0.000	0.000	0.000
83	A	85	ILE	0	0.006	0.011	13.909	0.112	0.112	0.000	0.000	0.000	0.000
84	A	86	HIS	0	0.060	0.027	14.630	0.091	0.091	0.000	0.000	0.000	0.000
85	A	87	LEU	0	0.048	0.029	13.389	0.006	0.006	0.000	0.000	0.000	0.000
86	A	88	ALA	0	0.008	0.005	10.416	0.100	0.100	0.000	0.000	0.000	0.000
87	A	89	HIS	1	0.813	0.882	10.740	-0.601	-0.601	0.000	0.000	0.000	0.000
88	A	90	ALA	0	0.054	0.041	13.295	-0.021	-0.021	0.000	0.000	0.000	0.000
89	A	91	ALA	0	0.039	0.017	8.925	-0.042	-0.042	0.000	0.000	0.000	0.000
90	A	92	ALA	0	-0.017	-0.016	9.116	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	93	ALA	0	0.005	0.022	10.024	-0.115	-0.115	0.000	0.000	0.000	0.000
92	A	94	ILE	0	0.003	0.009	12.100	-0.098	-0.098	0.000	0.000	0.000	0.000
93	A	95	VAL	0	-0.036	-0.014	6.345	-0.092	-0.092	0.000	0.000	0.000	0.000
94	A	96	THR	0	-0.117	-0.081	9.487	-0.161	-0.161	0.000	0.000	0.000	0.000
95	A	97	GLY	0	0.024	0.020	11.197	-0.104	-0.104	0.000	0.000	0.000	0.000
96	A	98	ARG	1	0.780	0.886	14.514	-0.365	-0.365	0.000	0.000	0.000	0.000
97	A	99	CYS	0	-0.074	-0.026	15.973	-0.017	-0.017	0.000	0.000	0.000	0.000
98	A	100	SER	0	-0.049	-0.049	16.069	0.016	0.016	0.000	0.000	0.000	0.000
99	A	101	VAL	0	-0.023	-0.016	17.269	0.015	0.015	0.000	0.000	0.000	0.000
100	A	102	ALA	0	-0.014	-0.009	17.075	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	103	LEU	0	0.013	0.012	19.000	0.006	0.006	0.000	0.000	0.000	0.000
102	A	104	ILE	0	-0.025	-0.024	17.092	0.014	0.014	0.000	0.000	0.000	0.000
103	A	105	THR	0	0.009	-0.020	21.780	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	106	HIS	0	-0.046	-0.038	21.355	-0.014	-0.014	0.000	0.000	0.000	0.000
105	A	107	GLY	0	0.035	0.020	26.305	-0.013	-0.013	0.000	0.000	0.000	0.000
106	A	108	GLU	-1	-0.848	-0.895	29.814	0.187	0.187	0.000	0.000	0.000	0.000
107	A	109	SER	0	-0.013	-0.012	33.259	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	110	GLY	0	0.066	0.026	36.016	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	111	ARG	1	0.843	0.926	36.786	-0.116	-0.116	0.000	0.000	0.000	0.000
110	A	112	SER	0	-0.086	-0.083	40.116	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	113	ARG	1	0.898	0.971	39.506	-0.126	-0.126	0.000	0.000	0.000	0.000
112	A	114	VAL	0	0.030	0.004	40.547	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	115	GLY	0	-0.014	-0.003	40.211	0.005	0.005	0.000	0.000	0.000	0.000
114	A	116	MET	0	-0.012	0.011	35.875	0.003	0.003	0.000	0.000	0.000	0.000
115	A	117	PRO	0	-0.018	-0.008	40.768	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	118	PRO	0	-0.012	-0.008	43.784	0.003	0.003	0.000	0.000	0.000	0.000
117	A	139	PRO	0	0.052	-0.003	33.222	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	140	VAL	0	0.034	0.019	35.716	0.002	0.002	0.000	0.000	0.000	0.000
119	A	141	GLY	0	0.022	0.015	37.544	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	142	ALA	0	0.011	0.005	34.686	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	143	TYR	0	0.007	-0.021	29.220	0.002	0.002	0.000	0.000	0.000	0.000
122	A	144	ALA	0	-0.017	0.010	34.825	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	145	LEU	0	0.000	0.003	37.835	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	146	ALA	0	0.001	0.001	33.173	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	147	CYS	0	0.005	0.019	35.327	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	148	SER	0	-0.051	-0.029	36.387	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	149	ARG	1	0.849	0.918	36.005	-0.103	-0.103	0.000	0.000	0.000	0.000
128	A	150	HIS	0	-0.004	0.014	31.494	-0.012	-0.012	0.000	0.000	0.000	0.000
129	A	151	MET	0	-0.031	-0.027	36.201	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	152	ALA	0	-0.056	-0.015	39.390	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	153	GLU	-1	-0.826	-0.895	35.590	0.091	0.091	0.000	0.000	0.000	0.000
132	A	154	TYR	0	-0.028	-0.047	33.091	0.001	0.001	0.000	0.000	0.000	0.000
133	A	155	GLY	0	0.010	0.027	37.710	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	156	THR	0	-0.018	-0.022	35.612	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	157	THR	0	-0.023	-0.035	38.441	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	158	LYS	1	0.833	0.899	39.723	-0.092	-0.092	0.000	0.000	0.000	0.000
137	A	159	GLU	-1	-0.822	-0.908	40.805	0.083	0.083	0.000	0.000	0.000	0.000
138	A	160	GLN	0	0.034	0.016	36.994	0.006	0.006	0.000	0.000	0.000	0.000
139	A	161	LEU	0	0.015	0.006	34.921	0.007	0.007	0.000	0.000	0.000	0.000
140	A	162	ALA	0	0.018	0.023	36.690	0.007	0.007	0.000	0.000	0.000	0.000
141	A	163	GLU	-1	-0.745	-0.860	36.523	0.098	0.098	0.000	0.000	0.000	0.000
142	A	164	ILE	0	0.024	0.025	31.528	0.002	0.002	0.000	0.000	0.000	0.000
143	A	165	ALA	0	0.024	0.031	34.493	0.006	0.006	0.000	0.000	0.000	0.000
144	A	166	VAL	0	-0.039	-0.021	36.741	0.000	0.000	0.000	0.000	0.000	0.000
145	A	167	ALA	0	-0.005	-0.004	34.052	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	168	THR	0	-0.013	-0.020	32.002	0.005	0.005	0.000	0.000	0.000	0.000
147	A	169	ARG	1	0.854	0.916	34.015	-0.109	-0.109	0.000	0.000	0.000	0.000
148	A	170	LYS	1	0.870	0.907	36.817	-0.099	-0.099	0.000	0.000	0.000	0.000
149	A	171	TRP	0	0.008	0.009	30.880	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	172	ALA	0	0.001	0.005	34.501	0.000	0.000	0.000	0.000	0.000	0.000
151	A	173	MET	0	-0.042	-0.004	36.033	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	174	LEU	0	-0.020	0.002	34.939	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	175	ASN	0	-0.013	-0.006	32.837	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	176	PRO	0	-0.026	-0.028	35.908	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	177	LYS	1	0.945	0.978	33.989	-0.146	-0.146	0.000	0.000	0.000	0.000
156	A	178	ALA	0	-0.079	-0.004	35.579	0.004	0.004	0.000	0.000	0.000	0.000
157	A	179	TYR	0	0.026	0.012	36.662	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	180	MET	0	-0.062	-0.025	38.500	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	181	ARG	1	0.872	0.926	39.288	-0.101	-0.101	0.000	0.000	0.000	0.000
160	A	182	ASP	-1	-0.896	-0.928	41.422	0.082	0.082	0.000	0.000	0.000	0.000
161	A	183	PRO	0	0.014	-0.004	42.628	0.005	0.005	0.000	0.000	0.000	0.000
162	A	184	ILE	0	-0.048	-0.017	39.928	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	185	THR	0	-0.037	-0.055	43.106	0.001	0.001	0.000	0.000	0.000	0.000
164	A	186	ILE	0	0.034	0.001	40.622	0.002	0.002	0.000	0.000	0.000	0.000
165	A	187	GLU	-1	-0.820	-0.907	43.842	0.068	0.068	0.000	0.000	0.000	0.000
166	A	188	ASP	-1	-0.815	-0.876	45.386	0.076	0.076	0.000	0.000	0.000	0.000
167	A	189	VAL	0	-0.020	-0.009	40.573	0.001	0.001	0.000	0.000	0.000	0.000
168	A	190	LEU	0	-0.029	-0.005	43.840	0.002	0.002	0.000	0.000	0.000	0.000
169	A	191	ASN	0	-0.052	-0.037	45.895	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	192	SER	0	-0.073	-0.023	44.314	0.001	0.001	0.000	0.000	0.000	0.000
171	A	193	ARG	1	0.971	0.974	45.625	-0.090	-0.090	0.000	0.000	0.000	0.000
172	A	194	PRO	0	0.043	0.033	45.549	0.005	0.005	0.000	0.000	0.000	0.000
173	A	195	ILE	0	-0.081	-0.043	41.703	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	196	VAL	0	-0.007	-0.013	41.543	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	197	TRP	0	0.014	0.044	42.175	0.005	0.005	0.000	0.000	0.000	0.000
176	A	198	PRO	0	0.008	-0.008	39.921	0.001	0.001	0.000	0.000	0.000	0.000
177	A	199	PHE	0	-0.012	-0.028	35.591	0.001	0.001	0.000	0.000	0.000	0.000
178	A	200	ASN	0	0.023	-0.001	41.073	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	201	LEU	0	-0.025	-0.023	41.178	0.005	0.005	0.000	0.000	0.000	0.000
180	A	202	LEU	0	-0.013	-0.011	40.337	0.005	0.005	0.000	0.000	0.000	0.000
181	A	203	ASP	-1	-0.782	-0.862	37.779	0.113	0.113	0.000	0.000	0.000	0.000
182	A	204	CYS	0	-0.078	-0.039	36.248	0.008	0.008	0.000	0.000	0.000	0.000
183	A	205	CYS	0	-0.053	0.007	32.727	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	206	LEU	0	-0.022	-0.005	35.096	-0.010	-0.010	0.000	0.000	0.000	0.000
185	A	207	VAL	0	0.031	0.009	35.602	0.007	0.007	0.000	0.000	0.000	0.000
186	A	208	THR	0	-0.070	-0.049	34.588	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	209	ASP	-1	-0.755	-0.826	35.942	0.133	0.133	0.000	0.000	0.000	0.000
188	A	210	ALA	0	0.025	-0.010	32.154	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	211	GLY	0	0.045	0.039	30.431	0.006	0.006	0.000	0.000	0.000	0.000
190	A	212	GLY	0	-0.001	-0.010	27.167	-0.010	-0.010	0.000	0.000	0.000	0.000
191	A	213	ALA	0	-0.002	-0.008	24.571	0.011	0.011	0.000	0.000	0.000	0.000
192	A	214	CYS	0	-0.018	-0.006	19.815	0.011	0.011	0.000	0.000	0.000	0.000
193	A	215	VAL	0	0.024	0.017	20.399	0.007	0.007	0.000	0.000	0.000	0.000
194	A	216	VAL	0	-0.021	-0.010	13.863	0.018	0.018	0.000	0.000	0.000	0.000
195	A	217	THR	0	0.046	0.017	15.865	-0.032	-0.032	0.000	0.000	0.000	0.000
196	A	218	SER	0	-0.033	-0.040	12.412	0.073	0.073	0.000	0.000	0.000	0.000
197	A	219	ILE	0	0.020	0.010	10.209	-0.023	-0.023	0.000	0.000	0.000	0.000
198	A	220	GLU	-1	-0.896	-0.939	11.540	-0.014	-0.014	0.000	0.000	0.000	0.000
199	A	221	ARG	1	0.954	0.966	15.286	-0.157	-0.157	0.000	0.000	0.000	0.000
200	A	222	ALA	0	-0.022	-0.008	15.878	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	223	ARG	1	0.912	0.950	12.783	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	224	ASP	-1	-0.943	-0.946	18.952	0.032	0.032	0.000	0.000	0.000	0.000
203	A	225	LEU	0	-0.070	-0.030	20.365	0.002	0.002	0.000	0.000	0.000	0.000
204	A	226	ARG	1	0.857	0.932	23.151	-0.125	-0.125	0.000	0.000	0.000	0.000
205	A	227	GLN	0	-0.061	-0.019	22.515	-0.011	-0.011	0.000	0.000	0.000	0.000
206	A	228	HIS	0	0.001	-0.006	18.811	-0.022	-0.022	0.000	0.000	0.000	0.000
207	A	229	PRO	0	0.001	-0.001	16.372	0.026	0.026	0.000	0.000	0.000	0.000
208	A	230	VAL	0	0.026	0.021	15.900	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	231	ALA	0	0.019	0.023	10.590	0.046	0.046	0.000	0.000	0.000	0.000
210	A	232	ILE	0	-0.012	-0.013	9.598	0.036	0.036	0.000	0.000	0.000	0.000
211	A	233	LEU	0	0.012	0.014	7.982	0.276	0.276	0.000	0.000	0.000	0.000
212	A	234	GLY	0	0.039	0.021	7.263	0.749	0.749	0.000	0.000	0.000	0.000
213	A	235	VAL	0	-0.050	-0.041	8.245	-0.428	-0.428	0.000	0.000	0.000	0.000
214	A	236	GLY	0	0.020	0.014	9.206	0.289	0.289	0.000	0.000	0.000	0.000
215	A	237	GLU	-1	-0.916	-0.961	11.844	0.484	0.484	0.000	0.000	0.000	0.000
216	A	238	SER	0	-0.017	0.006	14.573	-0.024	-0.024	0.000	0.000	0.000	0.000
217	A	239	HIS	0	-0.027	-0.029	17.280	-0.054	-0.054	0.000	0.000	0.000	0.000
218	A	240	ASP	-1	-0.862	-0.913	20.889	0.243	0.243	0.000	0.000	0.000	0.000
219	A	241	HIS	0	0.016	0.008	23.739	0.018	0.018	0.000	0.000	0.000	0.000
220	A	242	SER	0	0.000	-0.007	25.368	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	243	ILE	0	-0.051	-0.009	27.832	-0.011	-0.011	0.000	0.000	0.000	0.000
222	A	244	ILE	0	0.029	0.002	27.792	0.000	0.000	0.000	0.000	0.000	0.000
223	A	245	SER	0	-0.025	-0.010	30.989	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	246	GLN	0	-0.015	-0.012	32.816	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	247	MET	0	0.019	0.014	31.988	0.010	0.010	0.000	0.000	0.000	0.000
226	A	248	PRO	0	0.018	0.018	27.925	-0.009	-0.009	0.000	0.000	0.000	0.000
227	A	249	SER	0	-0.039	-0.033	30.662	-0.007	-0.007	0.000	0.000	0.000	0.000
228	A	250	LEU	0	-0.024	-0.016	31.657	0.005	0.005	0.000	0.000	0.000	0.000
229	A	251	THR	0	-0.100	-0.070	25.771	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	252	SER	0	-0.018	-0.017	24.026	0.004	0.004	0.000	0.000	0.000	0.000
231	A	253	PHE	0	0.026	-0.014	22.809	0.017	0.017	0.000	0.000	0.000	0.000
232	A	254	ALA	0	0.009	0.008	20.152	0.024	0.024	0.000	0.000	0.000	0.000
233	A	255	ALA	0	0.052	0.019	18.863	0.053	0.053	0.000	0.000	0.000	0.000
234	A	256	ARG	1	0.870	0.948	18.833	-0.163	-0.163	0.000	0.000	0.000	0.000
235	A	257	ARG	1	0.778	0.875	16.360	-0.290	-0.290	0.000	0.000	0.000	0.000
236	A	258	SER	0	-0.014	-0.024	14.456	0.043	0.043	0.000	0.000	0.000	0.000
237	A	259	GLY	0	0.089	0.031	13.883	0.126	0.126	0.000	0.000	0.000	0.000
238	A	260	GLN	0	-0.052	-0.026	14.021	0.060	0.060	0.000	0.000	0.000	0.000
239	A	261	ALA	0	-0.045	-0.020	10.201	0.021	0.021	0.000	0.000	0.000	0.000
240	A	262	ALA	0	0.017	0.017	9.189	0.320	0.320	0.000	0.000	0.000	0.000
241	A	263	PHE	0	0.050	0.005	9.908	0.151	0.151	0.000	0.000	0.000	0.000
242	A	264	LYS	1	0.905	0.962	7.869	-0.171	-0.171	0.000	0.000	0.000	0.000
243	A	265	MET	0	-0.101	-0.018	4.332	-0.620	-0.347	0.002	-0.075	-0.199	0.000
244	A	266	ALA	0	0.020	0.011	5.477	0.719	0.719	0.000	0.000	0.000	0.000
245	A	267	GLY	0	-0.050	-0.007	8.228	-0.288	-0.288	0.000	0.000	0.000	0.000
246	A	268	VAL	0	-0.001	0.008	9.564	-0.125	-0.125	0.000	0.000	0.000	0.000
247	A	269	THR	0	-0.073	-0.077	13.065	0.035	0.035	0.000	0.000	0.000	0.000
248	A	270	HIS	1	0.771	0.848	16.304	-0.267	-0.267	0.000	0.000	0.000	0.000
249	A	271	ASP	-1	-0.879	-0.946	18.961	0.122	0.122	0.000	0.000	0.000	0.000
250	A	272	ASP	-1	-0.823	-0.865	17.000	0.152	0.152	0.000	0.000	0.000	0.000
251	A	273	ILE	0	-0.114	-0.051	15.883	0.033	0.033	0.000	0.000	0.000	0.000
252	A	274	ASP	-1	-0.720	-0.839	19.584	0.175	0.175	0.000	0.000	0.000	0.000
253	A	275	LEU	0	-0.064	-0.036	21.431	-0.017	-0.017	0.000	0.000	0.000	0.000
254	A	276	ALA	0	-0.001	0.004	21.070	0.043	0.043	0.000	0.000	0.000	0.000
255	A	277	MET	0	-0.072	-0.008	21.613	-0.037	-0.037	0.000	0.000	0.000	0.000
256	A	278	ILE	0	-0.003	-0.014	22.036	0.042	0.042	0.000	0.000	0.000	0.000
257	A	279	TYR	0	-0.027	-0.039	23.776	-0.026	-0.026	0.000	0.000	0.000	0.000
258	A	280	ASP	-1	-0.775	-0.889	25.735	0.205	0.205	0.000	0.000	0.000	0.000
259	A	281	SER	0	0.007	0.011	29.400	-0.012	-0.012	0.000	0.000	0.000	0.000
260	A	282	PHE	0	0.013	-0.023	31.323	-0.015	-0.015	0.000	0.000	0.000	0.000
261	A	283	THR	0	0.024	-0.004	31.687	0.014	0.014	0.000	0.000	0.000	0.000
262	A	284	TYR	0	0.037	0.005	32.276	0.003	0.003	0.000	0.000	0.000	0.000
263	A	285	THR	0	-0.025	-0.018	27.293	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	286	VAL	0	0.019	0.035	27.532	0.016	0.016	0.000	0.000	0.000	0.000
265	A	287	LEU	0	0.003	0.016	27.570	0.009	0.009	0.000	0.000	0.000	0.000
266	A	288	LEU	0	0.005	-0.001	27.429	0.002	0.002	0.000	0.000	0.000	0.000
267	A	289	SER	0	-0.007	-0.021	23.576	0.016	0.016	0.000	0.000	0.000	0.000
268	A	290	LEU	0	0.011	0.017	23.435	0.022	0.022	0.000	0.000	0.000	0.000
269	A	291	GLU	-1	-0.742	-0.870	24.303	0.145	0.145	0.000	0.000	0.000	0.000
270	A	292	ASP	-1	-0.780	-0.853	22.687	0.217	0.217	0.000	0.000	0.000	0.000
271	A	293	LEU	0	-0.009	-0.006	18.225	0.023	0.023	0.000	0.000	0.000	0.000
272	A	294	GLY	0	-0.016	0.014	19.712	0.016	0.016	0.000	0.000	0.000	0.000
273	A	295	PHE	0	-0.039	-0.027	19.594	-0.008	-0.008	0.000	0.000	0.000	0.000
274	A	296	CYS	0	-0.023	0.020	23.760	-0.016	-0.016	0.000	0.000	0.000	0.000
275	A	297	ALA	0	0.022	0.023	26.111	0.011	0.011	0.000	0.000	0.000	0.000
276	A	298	LYS	1	0.884	0.918	28.240	-0.115	-0.115	0.000	0.000	0.000	0.000
277	A	299	GLY	0	-0.020	-0.014	29.279	-0.010	-0.010	0.000	0.000	0.000	0.000
278	A	300	GLU	-1	-0.936	-0.964	31.170	0.084	0.084	0.000	0.000	0.000	0.000
279	A	301	GLY	0	0.041	-0.009	30.359	0.000	0.000	0.000	0.000	0.000	0.000
280	A	302	GLY	0	-0.021	-0.015	31.145	0.001	0.001	0.000	0.000	0.000	0.000
281	A	303	ALA	0	0.011	0.005	34.520	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	304	PHE	0	-0.026	-0.007	26.662	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	305	VAL	0	0.012	0.002	30.756	0.002	0.002	0.000	0.000	0.000	0.000
284	A	306	SER	0	-0.058	-0.029	32.982	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	307	GLY	0	-0.033	-0.015	35.793	0.000	0.000	0.000	0.000	0.000	0.000
286	A	308	GLN	0	-0.052	-0.048	36.161	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	309	ARG	1	0.882	0.943	29.809	-0.115	-0.115	0.000	0.000	0.000	0.000
288	A	310	THR	0	0.045	0.012	29.652	0.001	0.001	0.000	0.000	0.000	0.000
289	A	311	ALA	0	-0.044	-0.001	31.405	0.008	0.008	0.000	0.000	0.000	0.000
290	A	312	PRO	0	0.017	-0.011	33.088	0.000	0.000	0.000	0.000	0.000	0.000
291	A	313	GLY	0	-0.045	-0.017	32.897	-0.008	-0.008	0.000	0.000	0.000	0.000
292	A	314	GLY	0	-0.033	-0.001	33.168	-0.007	-0.007	0.000	0.000	0.000	0.000
293	A	315	ASP	-1	-0.875	-0.939	29.630	0.121	0.121	0.000	0.000	0.000	0.000
294	A	316	PHE	0	0.016	0.006	23.187	0.011	0.011	0.000	0.000	0.000	0.000
295	A	317	PRO	0	0.025	0.026	26.573	0.003	0.003	0.000	0.000	0.000	0.000
296	A	318	MET	0	0.003	-0.002	25.997	0.024	0.024	0.000	0.000	0.000	0.000
297	A	319	ASN	0	-0.044	-0.035	26.312	0.004	0.004	0.000	0.000	0.000	0.000
298	A	320	THR	0	0.068	-0.009	27.416	-0.007	-0.007	0.000	0.000	0.000	0.000
299	A	321	ASN	0	0.005	0.017	27.481	-0.015	-0.015	0.000	0.000	0.000	0.000
300	A	322	GLY	0	0.035	0.005	30.414	-0.011	-0.011	0.000	0.000	0.000	0.000
301	A	323	GLY	0	-0.013	-0.010	29.212	-0.005	-0.005	0.000	0.000	0.000	0.000
302	A	324	GLY	0	0.012	-0.021	30.081	-0.007	-0.007	0.000	0.000	0.000	0.000
303	A	325	LEU	0	-0.034	-0.017	31.600	-0.012	-0.012	0.000	0.000	0.000	0.000
304	A	326	SER	0	-0.042	-0.020	34.198	-0.015	-0.015	0.000	0.000	0.000	0.000
305	A	327	TYR	0	-0.024	-0.021	29.295	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	328	THR	0	0.008	0.007	31.087	-0.011	-0.011	0.000	0.000	0.000	0.000
307	A	329	HIS	0	0.032	0.008	30.055	0.025	0.025	0.000	0.000	0.000	0.000
308	A	330	PRO	0	-0.034	0.022	30.431	-0.009	-0.009	0.000	0.000	0.000	0.000
309	A	331	GLY	0	0.047	0.017	30.903	-0.007	-0.007	0.000	0.000	0.000	0.000
310	A	332	MET	0	-0.069	-0.026	26.788	0.006	0.006	0.000	0.000	0.000	0.000
311	A	333	TYR	0	-0.033	-0.049	24.792	0.026	0.026	0.000	0.000	0.000	0.000
312	A	334	GLY	0	0.014	0.001	21.534	-0.010	-0.010	0.000	0.000	0.000	0.000
313	A	335	MET	0	-0.014	0.009	20.381	0.013	0.013	0.000	0.000	0.000	0.000
314	A	336	PHE	0	0.004	-0.003	23.149	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	337	ALA	0	-0.015	-0.004	22.540	-0.012	-0.012	0.000	0.000	0.000	0.000
316	A	338	ILE	0	0.018	0.005	18.438	0.006	0.006	0.000	0.000	0.000	0.000
317	A	339	ILE	0	0.003	0.004	20.990	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	340	GLU	-1	-0.741	-0.825	23.799	0.185	0.185	0.000	0.000	0.000	0.000
319	A	341	ALA	0	0.005	0.003	20.060	-0.013	-0.013	0.000	0.000	0.000	0.000
320	A	342	VAL	0	-0.009	-0.008	18.909	-0.005	-0.005	0.000	0.000	0.000	0.000
321	A	343	ARG	1	0.853	0.920	21.153	-0.214	-0.214	0.000	0.000	0.000	0.000
322	A	344	GLN	0	0.005	-0.006	23.744	-0.025	-0.025	0.000	0.000	0.000	0.000
323	A	345	LEU	0	0.025	0.021	17.559	-0.016	-0.016	0.000	0.000	0.000	0.000
324	A	346	ARG	1	0.681	0.789	21.540	-0.222	-0.222	0.000	0.000	0.000	0.000
325	A	347	HIS	0	-0.080	-0.041	23.164	-0.030	-0.030	0.000	0.000	0.000	0.000
326	A	348	ASP	-1	-0.755	-0.849	26.105	0.165	0.165	0.000	0.000	0.000	0.000
327	A	349	TYR	0	-0.109	-0.092	28.206	-0.013	-0.013	0.000	0.000	0.000	0.000
328	A	350	ALA	0	0.016	0.013	30.226	-0.007	-0.007	0.000	0.000	0.000	0.000
329	A	351	ASP	-1	-0.923	-0.961	31.721	0.080	0.080	0.000	0.000	0.000	0.000
330	A	352	GLN	0	-0.076	-0.034	33.677	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	353	GLY	0	0.012	0.004	35.775	0.002	0.002	0.000	0.000	0.000	0.000
332	A	354	ILE	0	-0.011	-0.023	33.927	0.004	0.004	0.000	0.000	0.000	0.000
333	A	355	ARG	1	0.876	0.963	31.489	-0.135	-0.135	0.000	0.000	0.000	0.000
334	A	356	GLN	0	-0.024	-0.005	26.001	0.012	0.012	0.000	0.000	0.000	0.000
335	A	357	VAL	0	0.020	0.006	25.278	-0.009	-0.009	0.000	0.000	0.000	0.000
336	A	358	PRO	0	-0.033	-0.022	27.037	0.000	0.000	0.000	0.000	0.000	0.000
337	A	359	ASN	0	-0.020	-0.017	24.847	0.001	0.001	0.000	0.000	0.000	0.000
338	A	360	CYS	0	-0.019	0.016	22.620	0.018	0.018	0.000	0.000	0.000	0.000
339	A	361	GLU	-1	-0.864	-0.939	18.331	0.134	0.134	0.000	0.000	0.000	0.000
340	A	362	LEU	0	-0.035	-0.037	13.975	0.068	0.068	0.000	0.000	0.000	0.000
341	A	363	ALA	0	0.007	0.011	16.920	-0.035	-0.035	0.000	0.000	0.000	0.000
342	A	364	ILE	0	-0.022	-0.006	16.159	0.089	0.089	0.000	0.000	0.000	0.000
343	A	365	VAL	0	0.000	-0.001	17.006	-0.061	-0.061	0.000	0.000	0.000	0.000
344	A	366	HIS	0	0.017	0.013	17.566	0.117	0.117	0.000	0.000	0.000	0.000
345	A	367	GLY	0	0.033	0.015	19.801	-0.050	-0.050	0.000	0.000	0.000	0.000
346	A	368	THR	0	-0.003	0.008	21.207	0.041	0.041	0.000	0.000	0.000	0.000
347	A	369	GLY	0	0.052	0.011	23.698	-0.021	-0.021	0.000	0.000	0.000	0.000
348	A	370	GLY	0	-0.011	0.002	25.605	-0.005	-0.005	0.000	0.000	0.000	0.000
349	A	371	VAL	0	-0.029	-0.017	27.583	-0.013	-0.013	0.000	0.000	0.000	0.000
350	A	372	LEU	0	0.030	0.013	26.685	-0.008	-0.008	0.000	0.000	0.000	0.000
351	A	373	SER	0	0.026	0.044	25.472	0.008	0.008	0.000	0.000	0.000	0.000
352	A	374	SER	0	0.003	-0.003	21.757	0.012	0.012	0.000	0.000	0.000	0.000
353	A	375	ALA	0	0.008	0.011	19.516	-0.029	-0.029	0.000	0.000	0.000	0.000
354	A	376	GLY	0	0.006	0.009	16.347	0.042	0.042	0.000	0.000	0.000	0.000
355	A	377	THR	0	-0.014	-0.026	14.637	-0.078	-0.078	0.000	0.000	0.000	0.000
356	A	378	ALA	0	-0.032	-0.024	12.835	0.173	0.173	0.000	0.000	0.000	0.000
357	A	379	ILE	0	0.028	0.024	11.688	-0.126	-0.126	0.000	0.000	0.000	0.000
358	A	380	LEU	0	-0.028	-0.020	12.037	0.183	0.183	0.000	0.000	0.000	0.000
359	A	381	GLY	0	0.058	0.023	13.876	-0.056	-0.056	0.000	0.000	0.000	0.000
360	A	382	ARG	1	0.861	0.962	14.857	-0.137	-0.137	0.000	0.000	0.000	0.000
361	A	383	VAL	0	-0.048	-0.018	13.468	-0.043	-0.043	0.000	0.000	0.000	0.000

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