FMO DATABASE

FMODB ID: 3J96L

Calculation Name: 3HNP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HNP

Chain ID: A

ChEMBL ID:

UniProt ID: Q81AZ1

Base Structure: X-ray

Registration Date: 2023-09-21

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	OptAll
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	350
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5710655.733677
FMO2-HF: Nuclear repulsion	5573039.574869
FMO2-HF: Total energy	-137616.158808
FMO2-MP2: Total energy	-138022.142813

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:2:THR)

Summations of interaction energy for fragment #1(A:2: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.
-10.717	-3.846	5.663	-4.758	-7.777	-0.022

Interaction energy analysis for fragmet #1(A:2:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / 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	4	THR	0	-0.013	-0.031	3.865	0.225	1.977	-0.011	-0.808	-0.934	0.003
4	A	5	MET	0	-0.043	-0.012	5.770	0.454	0.454	0.000	0.000	0.000	0.000
5	A	6	GLY	0	0.064	0.028	9.031	0.235	0.235	0.000	0.000	0.000	0.000
6	A	7	PHE	0	-0.025	-0.019	12.074	-0.023	-0.023	0.000	0.000	0.000	0.000
7	A	8	ILE	0	0.022	0.011	15.803	0.045	0.045	0.000	0.000	0.000	0.000
8	A	9	GLY	0	0.030	-0.012	19.396	0.024	0.024	0.000	0.000	0.000	0.000
9	A	10	PHE	0	0.031	0.010	18.427	-0.035	-0.035	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.009	0.015	21.168	0.028	0.028	0.000	0.000	0.000	0.000
11	A	12	LYN	0	0.048	0.007	22.615	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	13	SER	0	-0.016	-0.027	22.618	0.015	0.015	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.059	0.026	18.345	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	15	ASN	0	0.015	0.003	18.329	0.000	0.000	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.872	0.960	20.439	0.122	0.122	0.000	0.000	0.000	0.000
16	A	17	TYR	0	-0.046	-0.054	19.976	0.015	0.015	0.000	0.000	0.000	0.000
17	A	18	HIS	0	-0.035	0.009	15.330	-0.077	-0.077	0.000	0.000	0.000	0.000
18	A	19	LEU	0	0.017	0.016	13.505	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	20	PRO	0	0.041	0.017	14.301	0.024	0.024	0.000	0.000	0.000	0.000
20	A	21	TYR	0	0.001	-0.004	14.787	0.036	0.036	0.000	0.000	0.000	0.000
21	A	22	LEU	0	0.007	-0.007	9.315	0.054	0.054	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.821	0.927	10.243	0.225	0.225	0.000	0.000	0.000	0.000
23	A	24	THR	0	0.015	0.013	11.750	0.091	0.091	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.748	0.843	8.532	0.139	0.139	0.000	0.000	0.000	0.000
25	A	26	ASN	0	0.016	-0.001	5.939	-0.300	-0.300	0.000	0.000	0.000	0.000
26	A	27	ASN	0	-0.019	-0.004	2.245	-0.525	0.368	1.487	-0.950	-1.431	-0.002
27	A	28	ILE	0	0.014	0.001	2.509	-5.383	-3.677	2.755	-1.855	-2.605	-0.029
28	A	29	LYS	1	0.816	0.899	2.752	-1.149	0.472	1.124	-0.742	-2.003	0.005
29	A	30	VAL	0	-0.020	-0.027	5.021	-0.281	-0.292	-0.001	-0.002	0.014	0.000
30	A	31	LYN	0	0.046	0.048	7.359	0.391	0.391	0.000	0.000	0.000	0.000
31	A	32	THR	0	0.006	-0.003	10.347	0.146	0.146	0.000	0.000	0.000	0.000
32	A	33	ILE	0	-0.001	0.007	13.913	-0.106	-0.106	0.000	0.000	0.000	0.000
33	A	34	PHE	0	0.000	0.014	16.698	0.049	0.049	0.000	0.000	0.000	0.000
34	A	35	VAL	0	-0.025	-0.028	19.872	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.935	0.953	23.020	0.191	0.191	0.000	0.000	0.000	0.000
36	A	37	GLN	0	0.000	0.005	26.211	0.005	0.005	0.000	0.000	0.000	0.000
37	A	38	ILE	0	0.032	0.031	22.638	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	39	ASN	0	-0.024	-0.024	24.278	0.019	0.019	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.819	-0.926	24.463	-0.081	-0.081	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.954	-0.954	24.208	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	42	LEU	0	-0.076	-0.039	22.281	0.006	0.006	0.000	0.000	0.000	0.000
42	A	43	ALA	0	-0.019	-0.011	20.221	-0.012	-0.012	0.000	0.000	0.000	0.000
43	A	44	ALA	0	0.113	0.052	19.302	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	45	PRO	0	0.014	0.015	19.504	0.017	0.017	0.000	0.000	0.000	0.000
45	A	46	TYR	0	-0.138	-0.096	14.965	0.012	0.012	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.919	-0.960	14.998	-0.077	-0.077	0.000	0.000	0.000	0.000
47	A	48	GLU	-1	-0.943	-0.969	17.372	0.082	0.082	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.842	0.919	12.272	-0.084	-0.084	0.000	0.000	0.000	0.000
49	A	50	GLY	0	0.000	0.009	10.903	-0.023	-0.023	0.000	0.000	0.000	0.000
50	A	51	VAL	0	-0.074	-0.038	10.860	-0.098	-0.098	0.000	0.000	0.000	0.000
51	A	52	TYR	0	-0.031	-0.028	13.173	0.060	0.060	0.000	0.000	0.000	0.000
52	A	53	PHE	0	0.023	0.000	16.148	-0.070	-0.070	0.000	0.000	0.000	0.000
53	A	54	THR	0	0.008	-0.012	18.945	0.027	0.027	0.000	0.000	0.000	0.000
54	A	55	THR	0	0.030	0.007	21.333	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	56	ASP	-1	-0.873	-0.935	23.228	-0.281	-0.281	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.029	-0.009	21.126	-0.027	-0.027	0.000	0.000	0.000	0.000
57	A	58	ASP	-1	-0.822	-0.919	20.643	-0.402	-0.402	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.807	-0.853	18.616	-0.310	-0.310	0.000	0.000	0.000	0.000
59	A	60	LEU	0	-0.007	0.014	15.420	-0.050	-0.050	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.030	-0.030	15.934	-0.113	-0.113	0.000	0.000	0.000	0.000
61	A	62	ASN	0	-0.074	-0.037	17.387	-0.071	-0.071	0.000	0.000	0.000	0.000
62	A	63	ASP	-1	-0.805	-0.892	12.100	-0.906	-0.906	0.000	0.000	0.000	0.000
63	A	64	LYS	1	0.845	0.909	12.721	0.575	0.575	0.000	0.000	0.000	0.000
64	A	65	GLU	-1	-0.779	-0.853	5.871	-1.305	-1.305	0.000	0.000	0.000	0.000
65	A	66	ILE	0	-0.074	-0.031	7.780	-0.685	-0.685	0.000	0.000	0.000	0.000
66	A	67	GLN	0	0.094	0.052	5.309	-0.752	-0.752	0.000	0.000	0.000	0.000
67	A	68	VAL	0	-0.035	-0.017	9.209	0.286	0.286	0.000	0.000	0.000	0.000
68	A	69	VAL	0	-0.012	0.001	11.611	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	70	THR	0	0.029	-0.001	14.131	0.009	0.009	0.000	0.000	0.000	0.000
70	A	71	ILE	0	-0.044	-0.012	16.131	0.051	0.051	0.000	0.000	0.000	0.000
71	A	72	CYS	0	-0.031	-0.004	18.914	0.027	0.027	0.000	0.000	0.000	0.000
72	A	73	THR	0	0.008	0.020	21.514	0.047	0.047	0.000	0.000	0.000	0.000
73	A	74	PRO	0	-0.010	-0.009	24.286	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	75	ALA	0	0.081	0.044	27.812	-0.013	-0.013	0.000	0.000	0.000	0.000
75	A	76	HIS	0	0.039	0.022	28.807	-0.016	-0.016	0.000	0.000	0.000	0.000
76	A	77	THR	0	-0.043	-0.039	26.740	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	78	HIS	1	0.821	0.911	25.075	0.274	0.274	0.000	0.000	0.000	0.000
78	A	79	TYR	0	0.035	-0.012	25.284	-0.027	-0.027	0.000	0.000	0.000	0.000
79	A	80	GLU	-1	-0.830	-0.904	26.887	-0.299	-0.299	0.000	0.000	0.000	0.000
80	A	81	LEU	0	-0.021	-0.009	22.893	-0.019	-0.019	0.000	0.000	0.000	0.000
81	A	82	ALA	0	0.033	0.008	21.800	-0.044	-0.044	0.000	0.000	0.000	0.000
82	A	83	LYS	1	0.832	0.922	22.372	0.249	0.249	0.000	0.000	0.000	0.000
83	A	84	LYS	1	0.853	0.904	22.707	0.334	0.334	0.000	0.000	0.000	0.000
84	A	85	VAL	0	-0.013	-0.020	17.156	-0.019	-0.019	0.000	0.000	0.000	0.000
85	A	86	ILE	0	0.011	0.013	18.970	-0.062	-0.062	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.007	0.004	20.822	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	88	ALA	0	-0.018	0.007	18.101	0.011	0.011	0.000	0.000	0.000	0.000
88	A	89	GLY	0	-0.008	-0.008	16.423	0.028	0.028	0.000	0.000	0.000	0.000
89	A	90	LYS	1	0.786	0.890	13.339	0.807	0.807	0.000	0.000	0.000	0.000
90	A	91	SER	0	0.029	0.019	12.662	0.189	0.189	0.000	0.000	0.000	0.000
91	A	92	VAL	0	-0.044	-0.029	14.682	-0.017	-0.017	0.000	0.000	0.000	0.000
92	A	93	ILE	0	0.017	0.023	12.712	0.052	0.052	0.000	0.000	0.000	0.000
93	A	94	VAL	0	-0.001	0.000	17.038	0.016	0.016	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.775	-0.852	20.707	-0.259	-0.259	0.000	0.000	0.000	0.000
95	A	96	LYS	1	0.857	0.963	22.643	0.178	0.178	0.000	0.000	0.000	0.000
96	A	97	PRO	0	0.001	-0.005	26.138	0.007	0.007	0.000	0.000	0.000	0.000
97	A	98	PHE	0	0.026	0.000	21.922	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	99	CYS	0	-0.068	-0.030	25.898	-0.020	-0.020	0.000	0.000	0.000	0.000
99	A	100	ASP	-1	-0.834	-0.919	29.052	-0.202	-0.202	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.042	-0.038	32.699	0.007	0.007	0.000	0.000	0.000	0.000
101	A	102	VAL	0	0.016	0.002	32.299	-0.019	-0.019	0.000	0.000	0.000	0.000
102	A	103	GLU	-1	-0.847	-0.913	32.661	-0.184	-0.184	0.000	0.000	0.000	0.000
103	A	104	HIS	1	0.855	0.919	30.526	0.202	0.202	0.000	0.000	0.000	0.000
104	A	105	ALA	0	0.021	0.004	28.104	-0.024	-0.024	0.000	0.000	0.000	0.000
105	A	106	LYS	1	0.950	0.965	27.594	0.169	0.169	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.799	-0.854	28.405	-0.275	-0.275	0.000	0.000	0.000	0.000
107	A	108	LEU	0	0.007	-0.003	24.467	-0.018	-0.018	0.000	0.000	0.000	0.000
108	A	109	LEU	0	-0.046	-0.007	22.711	-0.041	-0.041	0.000	0.000	0.000	0.000
109	A	110	ALA	0	-0.023	-0.006	23.642	-0.025	-0.025	0.000	0.000	0.000	0.000
110	A	111	LEU	0	0.035	0.004	24.537	-0.019	-0.019	0.000	0.000	0.000	0.000
111	A	112	GLY	0	0.021	-0.002	20.817	-0.031	-0.031	0.000	0.000	0.000	0.000
112	A	113	ARG	1	0.923	0.965	20.192	0.304	0.304	0.000	0.000	0.000	0.000
113	A	114	GLU	-1	-0.964	-0.971	21.532	-0.345	-0.345	0.000	0.000	0.000	0.000
114	A	115	LYS	1	0.752	0.869	20.321	0.554	0.554	0.000	0.000	0.000	0.000
115	A	116	GLY	0	-0.022	0.005	18.111	-0.055	-0.055	0.000	0.000	0.000	0.000
116	A	117	VAL	0	-0.048	-0.015	15.372	-0.116	-0.116	0.000	0.000	0.000	0.000
117	A	118	VAL	0	0.011	0.003	13.208	0.121	0.121	0.000	0.000	0.000	0.000
118	A	119	VAL	0	0.026	0.015	15.969	-0.041	-0.041	0.000	0.000	0.000	0.000
119	A	120	MET	0	-0.033	-0.005	15.232	0.082	0.082	0.000	0.000	0.000	0.000
120	A	121	PRO	0	0.009	0.009	19.166	-0.032	-0.032	0.000	0.000	0.000	0.000
121	A	122	TYR	0	-0.015	-0.036	16.636	0.002	0.002	0.000	0.000	0.000	0.000
122	A	123	GLN	0	-0.037	-0.024	19.788	0.026	0.026	0.000	0.000	0.000	0.000
123	A	124	ASN	0	0.027	0.017	20.106	0.012	0.012	0.000	0.000	0.000	0.000
124	A	125	ARG	1	0.864	0.919	21.073	0.126	0.126	0.000	0.000	0.000	0.000
125	A	126	ARG	1	0.749	0.827	21.462	0.246	0.246	0.000	0.000	0.000	0.000
126	A	127	PHE	0	-0.045	-0.031	17.669	0.013	0.013	0.000	0.000	0.000	0.000
127	A	128	ASP	-1	-0.716	-0.814	22.098	-0.079	-0.079	0.000	0.000	0.000	0.000
128	A	129	GLY	0	0.042	0.004	25.426	0.002	0.002	0.000	0.000	0.000	0.000
129	A	130	ASP	-1	-0.786	-0.905	26.734	-0.057	-0.057	0.000	0.000	0.000	0.000
130	A	131	PHE	0	0.026	0.005	24.574	0.003	0.003	0.000	0.000	0.000	0.000
131	A	132	LEU	0	0.005	-0.002	22.330	0.003	0.003	0.000	0.000	0.000	0.000
132	A	133	ALA	0	-0.006	0.002	26.447	0.008	0.008	0.000	0.000	0.000	0.000
133	A	134	VAL	0	-0.012	-0.001	29.869	0.004	0.004	0.000	0.000	0.000	0.000
134	A	135	LYS	1	0.828	0.909	23.778	0.082	0.082	0.000	0.000	0.000	0.000
135	A	136	GLN	0	0.000	0.001	27.796	0.009	0.009	0.000	0.000	0.000	0.000
136	A	137	VAL	0	-0.030	-0.024	29.157	0.005	0.005	0.000	0.000	0.000	0.000
137	A	138	VAL	0	-0.023	-0.015	31.941	0.002	0.002	0.000	0.000	0.000	0.000
138	A	139	GLU	-1	-0.832	-0.901	26.856	-0.065	-0.065	0.000	0.000	0.000	0.000
139	A	140	GLN	0	-0.042	-0.020	29.837	0.005	0.005	0.000	0.000	0.000	0.000
140	A	141	GLY	0	0.022	0.023	32.984	0.004	0.004	0.000	0.000	0.000	0.000
141	A	142	PHE	0	-0.040	-0.025	34.779	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	143	LEU	0	-0.020	-0.008	37.873	0.002	0.002	0.000	0.000	0.000	0.000
143	A	144	GLY	0	-0.013	0.006	39.984	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	145	ASP	-1	-0.869	-0.914	39.740	-0.034	-0.034	0.000	0.000	0.000	0.000
145	A	146	ILE	0	-0.016	-0.009	36.529	0.001	0.001	0.000	0.000	0.000	0.000
146	A	147	ILE	0	-0.007	-0.013	39.958	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.829	-0.890	41.838	-0.052	-0.052	0.000	0.000	0.000	0.000
148	A	149	ILE	0	0.011	-0.001	34.421	0.004	0.004	0.000	0.000	0.000	0.000
149	A	150	GLU	-1	-0.813	-0.877	38.502	-0.055	-0.055	0.000	0.000	0.000	0.000
150	A	151	SER	0	0.032	0.017	33.603	0.003	0.003	0.000	0.000	0.000	0.000
151	A	152	HIS	1	0.720	0.838	35.930	0.048	0.048	0.000	0.000	0.000	0.000
152	A	153	ILE	0	-0.004	-0.012	31.402	0.001	0.001	0.000	0.000	0.000	0.000
153	A	154	ASP	-1	-0.726	-0.832	35.780	-0.060	-0.060	0.000	0.000	0.000	0.000
154	A	155	TYR	0	0.010	-0.006	34.631	0.001	0.001	0.000	0.000	0.000	0.000
155	A	156	PHE	0	0.021	0.010	40.405	0.001	0.001	0.000	0.000	0.000	0.000
156	A	157	ARG	1	0.849	0.934	35.604	0.071	0.071	0.000	0.000	0.000	0.000
157	A	158	PRO	0	0.012	0.014	43.831	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	159	GLY	0	0.008	-0.004	47.294	0.002	0.002	0.000	0.000	0.000	0.000
159	A	160	SER	0	-0.101	-0.057	41.235	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	161	ILE	0	-0.026	-0.011	39.483	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	162	THR	0	0.016	0.013	43.570	0.001	0.001	0.000	0.000	0.000	0.000
162	A	163	HIS	0	0.026	0.016	43.941	0.000	0.000	0.000	0.000	0.000	0.000
163	A	164	GLU	-1	-0.936	-0.946	44.668	-0.075	-0.075	0.000	0.000	0.000	0.000
164	A	165	ALA	0	-0.024	-0.014	40.543	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	166	PRO	0	-0.010	0.001	38.527	0.002	0.002	0.000	0.000	0.000	0.000
166	A	167	LYS	1	0.944	0.985	37.096	0.141	0.141	0.000	0.000	0.000	0.000
167	A	168	GLU	-1	-0.903	-0.977	34.227	-0.145	-0.145	0.000	0.000	0.000	0.000
168	A	169	GLU	-1	-0.965	-0.994	34.470	-0.126	-0.126	0.000	0.000	0.000	0.000
169	A	170	GLY	0	0.040	0.036	36.653	0.007	0.007	0.000	0.000	0.000	0.000
170	A	171	SER	0	-0.053	-0.047	36.169	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	172	PHE	0	0.000	-0.018	35.535	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	173	TYR	0	0.082	0.023	33.149	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	174	SER	0	-0.038	-0.029	31.661	-0.019	-0.019	0.000	0.000	0.000	0.000
174	A	175	LEU	0	-0.051	-0.018	31.310	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	176	GLY	0	0.034	0.016	31.982	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	177	ILE	0	-0.005	0.006	27.988	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	178	HIS	0	0.022	-0.003	24.570	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	179	THR	0	-0.019	-0.009	28.686	0.000	0.000	0.000	0.000	0.000	0.000
179	A	180	MET	0	0.008	0.019	31.437	0.002	0.002	0.000	0.000	0.000	0.000
180	A	181	ASP	-1	-0.733	-0.825	24.963	-0.219	-0.219	0.000	0.000	0.000	0.000
181	A	182	ARG	1	0.770	0.888	26.424	0.095	0.095	0.000	0.000	0.000	0.000
182	A	183	MET	0	-0.004	0.021	27.368	0.011	0.011	0.000	0.000	0.000	0.000
183	A	184	ILE	0	0.039	0.014	29.244	0.004	0.004	0.000	0.000	0.000	0.000
184	A	185	SER	0	-0.121	-0.063	24.907	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	186	LEU	0	-0.059	-0.018	26.714	0.003	0.003	0.000	0.000	0.000	0.000
186	A	187	PHE	0	-0.001	-0.012	29.279	0.010	0.010	0.000	0.000	0.000	0.000
187	A	188	GLY	0	0.034	0.035	30.822	0.003	0.003	0.000	0.000	0.000	0.000
188	A	189	ARG	1	0.754	0.842	31.814	0.145	0.145	0.000	0.000	0.000	0.000
189	A	190	PRO	0	-0.004	0.020	33.953	0.006	0.006	0.000	0.000	0.000	0.000
190	A	191	ASN	0	0.013	-0.012	37.423	0.001	0.001	0.000	0.000	0.000	0.000
191	A	192	THR	0	-0.085	-0.061	40.811	0.002	0.002	0.000	0.000	0.000	0.000
192	A	193	VAL	0	0.029	0.010	38.470	0.000	0.000	0.000	0.000	0.000	0.000
193	A	194	THR	0	-0.006	0.007	41.780	0.002	0.002	0.000	0.000	0.000	0.000
194	A	195	TYR	0	-0.001	-0.026	38.932	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	196	ASP	-1	-0.757	-0.825	43.963	-0.058	-0.058	0.000	0.000	0.000	0.000
196	A	197	ILE	0	-0.007	-0.010	40.738	0.000	0.000	0.000	0.000	0.000	0.000
197	A	198	ARG	1	0.863	0.896	44.110	0.059	0.059	0.000	0.000	0.000	0.000
198	A	199	ASN	0	0.026	0.010	44.838	0.002	0.002	0.000	0.000	0.000	0.000
199	A	200	ASN	0	-0.048	-0.032	46.529	0.002	0.002	0.000	0.000	0.000	0.000
200	A	201	GLU	-1	-0.833	-0.909	46.490	-0.050	-0.050	0.000	0.000	0.000	0.000
201	A	202	VAL	0	-0.031	-0.032	49.231	0.003	0.003	0.000	0.000	0.000	0.000
202	A	203	GLU	-1	-0.943	-0.971	49.458	-0.058	-0.058	0.000	0.000	0.000	0.000
203	A	204	GLY	0	0.002	0.007	49.655	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	205	ALA	0	-0.036	-0.012	46.083	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	206	VAL	0	0.003	0.012	40.359	0.000	0.000	0.000	0.000	0.000	0.000
206	A	207	ASP	-1	-0.802	-0.900	39.952	-0.095	-0.095	0.000	0.000	0.000	0.000
207	A	208	ASN	0	0.007	0.010	40.732	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	209	TYR	0	-0.091	-0.067	42.406	0.005	0.005	0.000	0.000	0.000	0.000
209	A	210	PHE	0	0.002	-0.001	35.911	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	211	ASP	-1	-0.819	-0.892	41.449	-0.060	-0.060	0.000	0.000	0.000	0.000
211	A	212	VAL	0	-0.009	0.001	38.610	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	213	GLY	0	0.008	0.002	39.695	0.001	0.001	0.000	0.000	0.000	0.000
213	A	214	LEU	0	-0.001	0.001	35.012	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	215	HIS	0	-0.015	-0.010	39.441	0.009	0.009	0.000	0.000	0.000	0.000
215	A	216	TYR	0	0.000	-0.023	34.048	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	217	GLY	0	0.031	0.010	40.520	0.005	0.005	0.000	0.000	0.000	0.000
217	A	218	ASN	0	-0.080	-0.054	43.660	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	219	GLN	0	-0.016	0.006	43.569	0.002	0.002	0.000	0.000	0.000	0.000
219	A	220	LEU	0	0.016	0.028	36.950	0.003	0.003	0.000	0.000	0.000	0.000
220	A	221	LYS	1	0.821	0.905	41.259	0.048	0.048	0.000	0.000	0.000	0.000
221	A	222	ILE	0	0.026	0.012	35.140	0.003	0.003	0.000	0.000	0.000	0.000
222	A	223	LYS	1	0.786	0.883	38.817	0.051	0.051	0.000	0.000	0.000	0.000
223	A	224	LEU	0	-0.022	-0.007	34.302	0.001	0.001	0.000	0.000	0.000	0.000
224	A	225	LYS	1	0.765	0.865	37.635	0.058	0.058	0.000	0.000	0.000	0.000
225	A	226	THR	0	0.007	-0.012	36.889	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	227	ASN	0	0.020	0.011	39.299	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	228	HIS	0	0.040	0.010	38.716	0.005	0.005	0.000	0.000	0.000	0.000
228	A	229	ILE	0	-0.030	-0.004	42.487	0.003	0.003	0.000	0.000	0.000	0.000
229	A	230	VAL	0	-0.013	-0.014	43.087	0.002	0.002	0.000	0.000	0.000	0.000
230	A	231	ALA	0	-0.008	-0.002	44.330	0.001	0.001	0.000	0.000	0.000	0.000
231	A	232	LYS	1	0.839	0.906	43.604	0.021	0.021	0.000	0.000	0.000	0.000
232	A	233	ASP	-1	-0.842	-0.903	40.633	-0.028	-0.028	0.000	0.000	0.000	0.000
233	A	234	TYR	0	0.025	0.011	41.091	0.002	0.002	0.000	0.000	0.000	0.000
234	A	235	PRO	0	-0.046	-0.026	39.563	0.000	0.000	0.000	0.000	0.000	0.000
235	A	236	ARG	1	0.761	0.890	29.872	0.063	0.063	0.000	0.000	0.000	0.000
236	A	237	PHE	0	0.018	-0.012	30.789	-0.008	-0.008	0.000	0.000	0.000	0.000
237	A	238	ILE	0	-0.024	0.000	36.341	0.007	0.007	0.000	0.000	0.000	0.000
238	A	239	VAL	0	0.031	0.011	35.704	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	240	HIS	0	0.034	0.002	39.110	0.007	0.007	0.000	0.000	0.000	0.000
240	A	241	GLY	0	0.062	0.024	41.453	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	242	THR	0	-0.074	-0.053	42.597	0.004	0.004	0.000	0.000	0.000	0.000
242	A	243	ASN	0	-0.031	-0.012	43.138	0.003	0.003	0.000	0.000	0.000	0.000
243	A	244	GLY	0	0.010	-0.013	43.515	0.004	0.004	0.000	0.000	0.000	0.000
244	A	245	SER	0	-0.020	0.005	41.583	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	246	PHE	0	0.006	-0.007	33.940	0.005	0.005	0.000	0.000	0.000	0.000
246	A	247	ILE	0	-0.012	0.004	38.900	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	248	LYS	1	0.809	0.897	32.120	0.020	0.020	0.000	0.000	0.000	0.000
248	A	249	TYR	0	0.028	0.011	36.788	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	250	GLY	0	0.048	0.026	35.664	0.004	0.004	0.000	0.000	0.000	0.000
250	A	251	GLU	-1	-0.866	-0.933	31.422	-0.063	-0.063	0.000	0.000	0.000	0.000
251	A	252	ASP	-1	-0.783	-0.879	25.564	-0.039	-0.039	0.000	0.000	0.000	0.000
252	A	253	GLN	0	0.026	0.008	28.575	-0.008	-0.008	0.000	0.000	0.000	0.000
253	A	254	GLN	0	0.094	0.081	21.487	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	255	GLU	-1	-0.794	-0.871	25.491	-0.106	-0.106	0.000	0.000	0.000	0.000
255	A	256	ASN	0	-0.058	-0.042	26.870	-0.008	-0.008	0.000	0.000	0.000	0.000
256	A	257	ASP	-1	-0.840	-0.919	26.121	0.004	0.004	0.000	0.000	0.000	0.000
257	A	258	LEU	0	-0.010	-0.019	21.944	0.001	0.001	0.000	0.000	0.000	0.000
258	A	259	LYS	1	0.739	0.861	25.717	0.061	0.061	0.000	0.000	0.000	0.000
259	A	260	ALA	0	-0.013	0.000	29.199	0.001	0.001	0.000	0.000	0.000	0.000
260	A	261	GLY	0	-0.003	0.005	26.484	0.005	0.005	0.000	0.000	0.000	0.000
261	A	262	ILE	0	-0.049	-0.009	25.371	0.010	0.010	0.000	0.000	0.000	0.000
262	A	263	MET	0	0.044	0.016	20.408	-0.021	-0.021	0.000	0.000	0.000	0.000
263	A	264	PRO	0	0.002	-0.014	17.607	0.019	0.019	0.000	0.000	0.000	0.000
264	A	265	GLU	-1	-0.960	-0.957	17.220	0.139	0.139	0.000	0.000	0.000	0.000
265	A	266	SER	0	-0.068	-0.040	18.839	0.020	0.020	0.000	0.000	0.000	0.000
266	A	267	ALA	0	-0.004	-0.023	22.638	0.001	0.001	0.000	0.000	0.000	0.000
267	A	268	GLY	0	0.011	0.007	24.613	-0.011	-0.011	0.000	0.000	0.000	0.000
268	A	269	PHE	0	0.029	0.031	20.987	-0.017	-0.017	0.000	0.000	0.000	0.000
269	A	270	GLY	0	0.039	0.020	23.317	0.006	0.006	0.000	0.000	0.000	0.000
270	A	271	GLU	-1	-0.892	-0.938	24.839	0.071	0.071	0.000	0.000	0.000	0.000
271	A	272	ASP	-1	-0.783	-0.865	27.224	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	273	SER	0	0.009	0.001	30.305	0.009	0.009	0.000	0.000	0.000	0.000
273	A	274	PRO	0	0.055	0.014	33.768	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	275	MET	0	-0.048	-0.024	35.843	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	276	TYR	0	-0.027	-0.017	34.473	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	277	TYR	0	-0.031	-0.001	31.491	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	278	GLY	0	0.039	0.023	34.643	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	279	ILE	0	0.001	-0.004	36.503	0.005	0.005	0.000	0.000	0.000	0.000
279	A	280	ALA	0	-0.009	0.006	38.138	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	281	LYS	1	0.879	0.918	40.074	0.006	0.006	0.000	0.000	0.000	0.000
281	A	282	TYR	0	0.032	0.008	40.479	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	283	ARG	1	0.905	0.970	44.160	0.009	0.009	0.000	0.000	0.000	0.000
283	A	284	ASN	0	-0.027	-0.034	44.716	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	285	ALA	0	0.032	-0.002	45.692	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	286	ASN	0	-0.061	-0.028	47.354	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	287	GLY	0	-0.016	0.005	49.427	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	288	ASP	-1	-0.809	-0.886	48.589	0.009	0.009	0.000	0.000	0.000	0.000
288	A	289	TRP	0	-0.035	-0.023	46.683	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	290	ILE	0	-0.042	-0.017	42.489	0.003	0.003	0.000	0.000	0.000	0.000
290	A	291	GLU	-1	-0.873	-0.931	43.750	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	292	LYS	1	0.930	0.971	36.882	-0.020	-0.020	0.000	0.000	0.000	0.000
292	A	293	GLN	0	-0.007	0.000	37.232	0.000	0.000	0.000	0.000	0.000	0.000
293	A	294	ILE	0	-0.060	-0.034	32.393	0.004	0.004	0.000	0.000	0.000	0.000
294	A	295	LYS	1	0.820	0.917	27.870	-0.055	-0.055	0.000	0.000	0.000	0.000
295	A	296	THR	0	-0.042	-0.039	28.548	0.000	0.000	0.000	0.000	0.000	0.000
296	A	297	PRO	0	-0.040	-0.021	24.872	0.010	0.010	0.000	0.000	0.000	0.000
297	A	298	LEU	0	0.000	0.011	20.289	-0.009	-0.009	0.000	0.000	0.000	0.000
298	A	299	GLY	0	-0.005	0.005	22.569	-0.012	-0.012	0.000	0.000	0.000	0.000
299	A	300	ASP	-1	-0.769	-0.888	16.522	-0.009	-0.009	0.000	0.000	0.000	0.000
300	A	301	TYR	0	-0.046	-0.052	18.330	-0.020	-0.020	0.000	0.000	0.000	0.000
301	A	302	GLY	0	0.025	0.020	14.809	-0.054	-0.054	0.000	0.000	0.000	0.000
302	A	303	ARG	1	0.954	0.982	13.348	-0.025	-0.025	0.000	0.000	0.000	0.000
303	A	304	PHE	0	0.000	-0.002	14.369	-0.026	-0.026	0.000	0.000	0.000	0.000
304	A	305	TYR	0	-0.005	-0.033	10.467	-0.097	-0.097	0.000	0.000	0.000	0.000
305	A	306	ASP	-1	-0.812	-0.890	9.379	-0.254	-0.254	0.000	0.000	0.000	0.000
306	A	307	ALA	0	-0.006	-0.004	10.120	-0.025	-0.025	0.000	0.000	0.000	0.000
307	A	308	ALA	0	-0.020	-0.008	11.490	-0.053	-0.053	0.000	0.000	0.000	0.000
308	A	309	TYR	0	0.001	-0.006	2.641	-1.196	-0.472	0.304	-0.350	-0.678	0.001
309	A	310	ASP	-1	-0.835	-0.912	8.033	-0.387	-0.387	0.000	0.000	0.000	0.000
310	A	311	THR	0	-0.067	-0.046	9.862	-0.019	-0.019	0.000	0.000	0.000	0.000
311	A	312	ILE	0	-0.069	-0.041	8.031	0.022	0.022	0.000	0.000	0.000	0.000
312	A	313	VAL	0	-0.068	-0.024	3.409	-0.635	-0.449	0.005	-0.051	-0.140	0.000
313	A	314	ASN	0	-0.057	-0.040	6.861	0.237	0.237	0.000	0.000	0.000	0.000
314	A	315	GLY	0	-0.010	0.010	9.501	0.138	0.138	0.000	0.000	0.000	0.000
315	A	316	ALA	0	-0.003	0.017	12.292	0.096	0.096	0.000	0.000	0.000	0.000
316	A	317	PRO	0	-0.022	-0.019	14.312	-0.073	-0.073	0.000	0.000	0.000	0.000
317	A	318	LYS	1	0.835	0.908	16.577	0.465	0.465	0.000	0.000	0.000	0.000
318	A	319	LEU	0	0.019	0.015	16.627	0.057	0.057	0.000	0.000	0.000	0.000
319	A	320	VAL	0	-0.026	-0.012	18.388	0.050	0.050	0.000	0.000	0.000	0.000
320	A	321	LYS	1	0.824	0.890	20.921	0.206	0.206	0.000	0.000	0.000	0.000
321	A	322	ASP	-1	-0.793	-0.903	22.846	-0.370	-0.370	0.000	0.000	0.000	0.000
322	A	323	GLU	-1	-0.800	-0.926	25.112	-0.178	-0.178	0.000	0.000	0.000	0.000
323	A	324	GLU	-1	-0.738	-0.837	24.110	-0.214	-0.214	0.000	0.000	0.000	0.000
324	A	325	ALA	0	-0.001	-0.001	24.393	0.011	0.011	0.000	0.000	0.000	0.000
325	A	326	VAL	0	0.002	-0.008	26.498	0.010	0.010	0.000	0.000	0.000	0.000
326	A	327	THR	0	0.010	-0.002	29.797	0.017	0.017	0.000	0.000	0.000	0.000
327	A	328	ASN	0	-0.003	-0.019	26.979	0.026	0.026	0.000	0.000	0.000	0.000
328	A	329	ILE	0	-0.001	0.011	28.870	0.008	0.008	0.000	0.000	0.000	0.000
329	A	330	GLU	-1	-0.763	-0.840	32.006	-0.135	-0.135	0.000	0.000	0.000	0.000
330	A	331	ILE	0	0.003	0.003	34.469	0.011	0.011	0.000	0.000	0.000	0.000
331	A	332	LEU	0	0.008	0.013	31.904	0.008	0.008	0.000	0.000	0.000	0.000
332	A	333	GLU	-1	-0.896	-0.953	35.763	-0.151	-0.151	0.000	0.000	0.000	0.000
333	A	334	ASN	0	-0.024	-0.039	37.645	0.011	0.011	0.000	0.000	0.000	0.000
334	A	335	GLY	0	-0.021	0.000	39.456	0.007	0.007	0.000	0.000	0.000	0.000
335	A	336	PHE	0	-0.023	-0.024	38.531	0.005	0.005	0.000	0.000	0.000	0.000
336	A	337	ALA	0	-0.025	0.004	42.802	0.002	0.002	0.000	0.000	0.000	0.000
337	A	338	ALA	0	-0.006	-0.010	44.448	0.004	0.004	0.000	0.000	0.000	0.000
338	A	339	PRO	0	-0.012	-0.011	47.034	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	340	SER	0	0.002	0.028	46.333	0.002	0.002	0.000	0.000	0.000	0.000
340	A	341	PRO	0	-0.012	-0.019	48.351	0.002	0.002	0.000	0.000	0.000	0.000
341	A	342	SER	0	-0.029	-0.001	46.465	0.001	0.001	0.000	0.000	0.000	0.000
342	A	343	VAL	0	-0.024	-0.027	45.679	0.000	0.000	0.000	0.000	0.000	0.000
343	A	344	TYR	0	0.014	0.003	38.938	0.002	0.002	0.000	0.000	0.000	0.000
344	A	345	LYS	1	0.831	0.903	42.763	0.093	0.093	0.000	0.000	0.000	0.000
345	A	346	LEU	0	0.018	0.034	36.947	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	347	GLU	-1	-0.911	-0.938	40.141	-0.107	-0.107	0.000	0.000	0.000	0.000
347	A	348	ALA	0	-0.007	-0.006	37.376	-0.004	-0.004	0.000	0.000	0.000	0.000
348	A	349	LEU	0	-0.042	-0.010	31.666	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	350	HIS	0	0.051	0.014	33.957	0.002	0.002	0.000	0.000	0.000	0.000
350	A	351	LEU	0	-0.073	-0.014	28.305	-0.017	-0.017	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:THR)