FMO DATABASE

FMODB ID: NN94Q

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5697674.390505
FMO2-HF: Nuclear repulsion	5560061.849974
FMO2-HF: Total energy	-137612.540531
FMO2-MP2: Total energy	-138018.764051

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.
-8.928	-3.441	5.553	-4.134	-6.91	-0.029

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 : -0.045 / q_NPA : -0.035

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	0.009	0.018	3.802	-0.933	0.515	-0.016	-0.579	-0.854	0.002
4	A	5	MET	0	-0.038	-0.013	5.479	0.735	0.735	0.000	0.000	0.000	0.000
5	A	6	GLY	0	0.041	0.014	9.140	0.120	0.120	0.000	0.000	0.000	0.000
6	A	7	PHE	0	-0.024	-0.020	12.298	0.011	0.011	0.000	0.000	0.000	0.000
7	A	8	ILE	0	0.028	0.025	15.676	0.032	0.032	0.000	0.000	0.000	0.000
8	A	9	GLY	0	-0.016	-0.028	19.266	0.019	0.019	0.000	0.000	0.000	0.000
9	A	10	PHE	0	0.038	0.003	17.793	-0.032	-0.032	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.011	0.016	21.170	0.022	0.022	0.000	0.000	0.000	0.000
11	A	12	LYN	0	0.046	0.009	22.771	-0.013	-0.013	0.000	0.000	0.000	0.000
12	A	13	SER	0	-0.007	-0.041	22.620	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.065	0.029	18.334	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	15	ASN	0	0.002	-0.013	18.258	-0.020	-0.020	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.908	0.977	20.502	0.137	0.137	0.000	0.000	0.000	0.000
16	A	17	TYR	0	-0.018	-0.024	20.057	0.010	0.010	0.000	0.000	0.000	0.000
17	A	18	HIS	0	-0.016	0.044	15.420	-0.058	-0.058	0.000	0.000	0.000	0.000
18	A	19	LEU	0	0.019	0.014	13.551	-0.022	-0.022	0.000	0.000	0.000	0.000
19	A	20	PRO	0	-0.022	-0.005	14.436	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	21	TYR	0	0.009	-0.010	15.032	0.020	0.020	0.000	0.000	0.000	0.000
21	A	22	LEU	0	0.016	0.001	9.255	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.885	0.959	10.038	0.346	0.346	0.000	0.000	0.000	0.000
23	A	24	THR	0	-0.003	-0.009	10.928	0.075	0.075	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.804	0.922	8.149	0.280	0.280	0.000	0.000	0.000	0.000
25	A	26	ASN	0	0.013	-0.008	5.898	-0.226	-0.226	0.000	0.000	0.000	0.000
26	A	27	ASN	0	-0.018	-0.009	2.419	-1.386	0.041	0.805	-0.793	-1.439	-0.001
27	A	28	ILE	0	0.009	0.015	2.434	-4.510	-3.821	4.402	-2.170	-2.922	-0.030
28	A	29	LYS	1	0.906	0.959	2.752	-1.592	-0.506	0.149	-0.299	-0.936	0.001
29	A	30	VAL	0	-0.024	-0.017	5.305	-0.300	-0.312	-0.001	-0.001	0.014	0.000
30	A	31	LYN	0	0.054	0.033	6.249	0.479	0.479	0.000	0.000	0.000	0.000
31	A	32	THR	0	0.030	0.025	10.340	0.147	0.147	0.000	0.000	0.000	0.000
32	A	33	ILE	0	-0.004	0.000	13.838	-0.089	-0.089	0.000	0.000	0.000	0.000
33	A	34	PHE	0	-0.010	0.002	16.437	0.045	0.045	0.000	0.000	0.000	0.000
34	A	35	VAL	0	-0.032	-0.028	19.719	0.001	0.001	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.943	0.962	22.955	0.154	0.154	0.000	0.000	0.000	0.000
36	A	37	GLN	0	0.000	-0.008	26.091	0.008	0.008	0.000	0.000	0.000	0.000
37	A	38	ILE	0	0.048	0.033	22.369	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	39	ASN	0	-0.039	-0.007	24.753	0.018	0.018	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.812	-0.937	24.532	-0.110	-0.110	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.954	-0.947	24.457	-0.067	-0.067	0.000	0.000	0.000	0.000
41	A	42	LEU	0	-0.099	-0.057	22.521	0.001	0.001	0.000	0.000	0.000	0.000
42	A	43	ALA	0	0.015	-0.007	20.311	-0.020	-0.020	0.000	0.000	0.000	0.000
43	A	44	ALA	0	0.111	0.068	19.580	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	45	PRO	0	0.016	0.025	19.523	0.002	0.002	0.000	0.000	0.000	0.000
45	A	46	TYR	0	-0.075	-0.058	14.639	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.892	-0.947	15.174	-0.139	-0.139	0.000	0.000	0.000	0.000
47	A	48	GLU	-1	-0.965	-0.974	16.880	-0.032	-0.032	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.771	0.896	11.819	0.144	0.144	0.000	0.000	0.000	0.000
49	A	50	GLY	0	0.005	-0.004	11.382	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	51	VAL	0	-0.103	-0.042	11.842	-0.062	-0.062	0.000	0.000	0.000	0.000
51	A	52	TYR	0	-0.040	-0.060	13.302	0.044	0.044	0.000	0.000	0.000	0.000
52	A	53	PHE	0	0.039	0.008	15.919	-0.064	-0.064	0.000	0.000	0.000	0.000
53	A	54	THR	0	0.047	0.042	18.310	0.026	0.026	0.000	0.000	0.000	0.000
54	A	55	THR	0	0.022	-0.013	21.028	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	56	ASP	-1	-0.932	-0.977	22.575	-0.204	-0.204	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.029	-0.013	20.471	-0.021	-0.021	0.000	0.000	0.000	0.000
57	A	58	ASP	-1	-0.904	-0.954	19.927	-0.277	-0.277	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.801	-0.863	18.457	-0.247	-0.247	0.000	0.000	0.000	0.000
59	A	60	LEU	0	-0.050	-0.011	14.846	-0.042	-0.042	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.058	-0.058	15.356	-0.081	-0.081	0.000	0.000	0.000	0.000
61	A	62	ASN	0	-0.065	-0.041	16.808	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	63	ASP	-1	-0.812	-0.884	11.571	-0.721	-0.721	0.000	0.000	0.000	0.000
63	A	64	LYS	1	0.906	0.917	12.800	0.351	0.351	0.000	0.000	0.000	0.000
64	A	65	GLU	-1	-0.928	-0.954	6.966	-0.735	-0.735	0.000	0.000	0.000	0.000
65	A	66	ILE	0	-0.118	-0.038	7.593	-0.587	-0.587	0.000	0.000	0.000	0.000
66	A	67	GLN	0	0.072	0.019	5.503	-0.977	-0.977	0.000	0.000	0.000	0.000
67	A	68	VAL	0	-0.037	-0.020	9.509	0.316	0.316	0.000	0.000	0.000	0.000
68	A	69	VAL	0	0.000	0.017	11.412	-0.106	-0.106	0.000	0.000	0.000	0.000
69	A	70	THR	0	0.031	0.002	14.130	0.036	0.036	0.000	0.000	0.000	0.000
70	A	71	ILE	0	-0.035	-0.005	16.194	0.028	0.028	0.000	0.000	0.000	0.000
71	A	72	CYS	0	-0.030	-0.007	18.837	0.020	0.020	0.000	0.000	0.000	0.000
72	A	73	THR	0	0.016	0.024	21.446	0.026	0.026	0.000	0.000	0.000	0.000
73	A	74	PRO	0	-0.004	-0.003	24.228	0.004	0.004	0.000	0.000	0.000	0.000
74	A	75	ALA	0	0.110	0.031	27.561	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	76	HIS	0	0.015	0.017	28.811	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	77	THR	0	-0.032	-0.023	26.741	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	78	HIS	1	0.816	0.886	25.135	0.195	0.195	0.000	0.000	0.000	0.000
78	A	79	TYR	0	0.038	0.000	25.374	-0.017	-0.017	0.000	0.000	0.000	0.000
79	A	80	GLU	-1	-0.941	-0.962	26.764	-0.191	-0.191	0.000	0.000	0.000	0.000
80	A	81	LEU	0	0.003	-0.012	22.602	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	82	ALA	0	0.042	0.011	21.597	-0.028	-0.028	0.000	0.000	0.000	0.000
82	A	83	LYS	1	0.936	0.986	21.774	0.158	0.158	0.000	0.000	0.000	0.000
83	A	84	LYS	1	0.939	0.965	22.798	0.215	0.215	0.000	0.000	0.000	0.000
84	A	85	VAL	0	-0.018	-0.012	16.928	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	86	ILE	0	0.027	0.026	18.416	-0.036	-0.036	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.048	-0.030	20.087	0.003	0.003	0.000	0.000	0.000	0.000
87	A	88	ALA	0	-0.053	-0.009	17.533	0.016	0.016	0.000	0.000	0.000	0.000
88	A	89	GLY	0	0.006	0.006	16.264	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	90	LYS	1	0.872	0.932	12.820	0.672	0.672	0.000	0.000	0.000	0.000
90	A	91	SER	0	0.040	0.033	12.876	0.135	0.135	0.000	0.000	0.000	0.000
91	A	92	VAL	0	-0.027	-0.019	14.877	-0.060	-0.060	0.000	0.000	0.000	0.000
92	A	93	ILE	0	-0.007	0.016	12.739	0.056	0.056	0.000	0.000	0.000	0.000
93	A	94	VAL	0	-0.010	-0.010	17.022	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.799	-0.864	20.606	-0.216	-0.216	0.000	0.000	0.000	0.000
95	A	96	LYS	1	0.884	0.999	22.501	0.141	0.141	0.000	0.000	0.000	0.000
96	A	97	PRO	0	0.012	-0.014	26.017	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	98	PHE	0	0.064	0.030	22.019	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	99	CYS	0	-0.063	-0.024	25.747	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	100	ASP	-1	-0.841	-0.919	28.832	-0.126	-0.126	0.000	0.000	0.000	0.000
100	A	101	THR	0	0.039	0.036	32.491	0.003	0.003	0.000	0.000	0.000	0.000
101	A	102	VAL	0	0.034	0.016	32.219	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	103	GLU	-1	-0.901	-0.975	32.420	-0.098	-0.098	0.000	0.000	0.000	0.000
103	A	104	HIS	1	0.879	0.938	30.348	0.123	0.123	0.000	0.000	0.000	0.000
104	A	105	ALA	0	0.007	-0.005	27.897	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	106	LYS	1	0.958	0.966	27.391	0.082	0.082	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.867	-0.906	28.705	-0.151	-0.151	0.000	0.000	0.000	0.000
107	A	108	LEU	0	0.022	0.000	24.267	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	109	LEU	0	-0.016	-0.001	22.713	-0.017	-0.017	0.000	0.000	0.000	0.000
109	A	110	ALA	0	-0.014	0.002	23.963	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	111	LEU	0	0.039	0.007	23.569	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	112	GLY	0	0.023	-0.003	21.102	-0.017	-0.017	0.000	0.000	0.000	0.000
112	A	113	ARG	1	0.908	0.954	20.516	0.113	0.113	0.000	0.000	0.000	0.000
113	A	114	GLU	-1	-1.000	-0.987	21.999	-0.151	-0.151	0.000	0.000	0.000	0.000
114	A	115	LYS	1	0.850	0.930	20.071	0.263	0.263	0.000	0.000	0.000	0.000
115	A	116	GLY	0	-0.030	0.000	18.236	-0.031	-0.031	0.000	0.000	0.000	0.000
116	A	117	VAL	0	-0.062	-0.004	15.428	-0.031	-0.031	0.000	0.000	0.000	0.000
117	A	118	VAL	0	0.007	-0.008	13.773	0.069	0.069	0.000	0.000	0.000	0.000
118	A	119	VAL	0	0.014	0.006	16.395	-0.051	-0.051	0.000	0.000	0.000	0.000
119	A	120	MET	0	-0.061	-0.027	14.605	0.064	0.064	0.000	0.000	0.000	0.000
120	A	121	PRO	0	-0.008	0.009	18.895	-0.035	-0.035	0.000	0.000	0.000	0.000
121	A	122	TYR	0	0.046	-0.004	16.782	0.012	0.012	0.000	0.000	0.000	0.000
122	A	123	GLN	0	-0.040	-0.008	19.871	0.007	0.007	0.000	0.000	0.000	0.000
123	A	124	ASN	0	0.043	0.023	19.884	0.010	0.010	0.000	0.000	0.000	0.000
124	A	125	ARG	1	0.897	0.929	20.825	0.116	0.116	0.000	0.000	0.000	0.000
125	A	126	ARG	1	0.765	0.874	21.505	0.122	0.122	0.000	0.000	0.000	0.000
126	A	127	PHE	0	-0.056	-0.041	17.874	0.013	0.013	0.000	0.000	0.000	0.000
127	A	128	ASP	-1	-0.716	-0.791	22.198	-0.089	-0.089	0.000	0.000	0.000	0.000
128	A	129	GLY	0	0.057	-0.006	25.349	0.006	0.006	0.000	0.000	0.000	0.000
129	A	130	ASP	-1	-0.849	-0.952	26.828	-0.048	-0.048	0.000	0.000	0.000	0.000
130	A	131	PHE	0	0.025	-0.003	24.906	0.004	0.004	0.000	0.000	0.000	0.000
131	A	132	LEU	0	0.008	0.009	22.630	0.006	0.006	0.000	0.000	0.000	0.000
132	A	133	ALA	0	0.009	0.009	26.679	0.008	0.008	0.000	0.000	0.000	0.000
133	A	134	VAL	0	-0.031	-0.010	29.959	0.005	0.005	0.000	0.000	0.000	0.000
134	A	135	LYS	1	0.917	0.971	22.961	0.030	0.030	0.000	0.000	0.000	0.000
135	A	136	GLN	0	-0.007	0.000	27.950	0.006	0.006	0.000	0.000	0.000	0.000
136	A	137	VAL	0	-0.044	-0.029	29.222	0.005	0.005	0.000	0.000	0.000	0.000
137	A	138	VAL	0	-0.020	-0.019	31.918	0.003	0.003	0.000	0.000	0.000	0.000
138	A	139	GLU	-1	-0.924	-0.959	26.902	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	140	GLN	0	-0.057	-0.036	30.158	0.001	0.001	0.000	0.000	0.000	0.000
140	A	141	GLY	0	0.049	0.034	33.035	0.002	0.002	0.000	0.000	0.000	0.000
141	A	142	PHE	0	-0.059	-0.023	34.775	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	143	LEU	0	-0.015	-0.011	37.732	0.000	0.000	0.000	0.000	0.000	0.000
143	A	144	GLY	0	-0.015	0.007	39.763	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	145	ASP	-1	-0.908	-0.946	39.599	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	146	ILE	0	-0.008	-0.014	36.407	0.000	0.000	0.000	0.000	0.000	0.000
146	A	147	ILE	0	-0.013	-0.010	39.855	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.898	-0.948	41.553	-0.027	-0.027	0.000	0.000	0.000	0.000
148	A	149	ILE	0	0.005	0.000	34.589	0.002	0.002	0.000	0.000	0.000	0.000
149	A	150	GLU	-1	-0.874	-0.911	38.850	-0.034	-0.034	0.000	0.000	0.000	0.000
150	A	151	SER	0	-0.021	-0.016	34.018	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	152	HIS	1	0.763	0.863	36.460	0.037	0.037	0.000	0.000	0.000	0.000
152	A	153	ILE	0	-0.032	-0.014	31.680	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	154	ASP	-1	-0.789	-0.896	36.020	-0.046	-0.046	0.000	0.000	0.000	0.000
154	A	155	TYR	0	0.003	-0.006	34.429	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	156	PHE	0	0.013	0.009	40.329	0.002	0.002	0.000	0.000	0.000	0.000
156	A	157	ARG	1	0.882	0.938	35.473	0.063	0.063	0.000	0.000	0.000	0.000
157	A	158	PRO	0	0.018	0.018	43.642	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	159	GLY	0	0.032	0.012	47.059	0.001	0.001	0.000	0.000	0.000	0.000
159	A	160	SER	0	-0.094	-0.049	41.169	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	161	ILE	0	-0.051	-0.026	39.884	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	162	THR	0	-0.016	-0.012	43.696	0.002	0.002	0.000	0.000	0.000	0.000
162	A	163	HIS	0	0.055	0.025	42.816	0.001	0.001	0.000	0.000	0.000	0.000
163	A	164	GLU	-1	-0.942	-0.951	44.595	-0.054	-0.054	0.000	0.000	0.000	0.000
164	A	165	ALA	0	0.000	-0.015	40.790	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	166	PRO	0	-0.014	0.008	38.732	0.003	0.003	0.000	0.000	0.000	0.000
166	A	167	LYS	1	1.009	1.009	37.735	0.082	0.082	0.000	0.000	0.000	0.000
167	A	168	GLU	-1	-0.977	-1.000	34.263	-0.096	-0.096	0.000	0.000	0.000	0.000
168	A	169	GLU	-1	-0.975	-0.999	34.566	-0.095	-0.095	0.000	0.000	0.000	0.000
169	A	170	GLY	0	0.061	0.045	36.738	0.002	0.002	0.000	0.000	0.000	0.000
170	A	171	SER	0	-0.059	-0.027	36.224	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	172	PHE	0	0.013	0.008	35.510	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	173	TYR	0	0.082	0.033	33.108	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	174	SER	0	-0.096	-0.076	31.797	-0.012	-0.012	0.000	0.000	0.000	0.000
174	A	175	LEU	0	-0.044	-0.042	31.005	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	176	GLY	0	0.043	0.024	31.790	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	177	ILE	0	-0.002	0.001	27.799	0.000	0.000	0.000	0.000	0.000	0.000
177	A	178	HIS	0	-0.016	-0.016	25.387	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	179	THR	0	-0.028	-0.020	28.688	0.001	0.001	0.000	0.000	0.000	0.000
179	A	180	MET	0	0.030	0.021	31.315	0.004	0.004	0.000	0.000	0.000	0.000
180	A	181	ASP	-1	-0.768	-0.887	25.173	-0.116	-0.116	0.000	0.000	0.000	0.000
181	A	182	ARG	1	0.844	0.926	26.418	0.077	0.077	0.000	0.000	0.000	0.000
182	A	183	MET	0	-0.033	-0.001	27.607	0.009	0.009	0.000	0.000	0.000	0.000
183	A	184	ILE	0	0.039	0.015	29.065	0.006	0.006	0.000	0.000	0.000	0.000
184	A	185	SER	0	-0.127	-0.053	25.117	0.003	0.003	0.000	0.000	0.000	0.000
185	A	186	LEU	0	-0.035	-0.015	27.026	0.006	0.006	0.000	0.000	0.000	0.000
186	A	187	PHE	0	-0.013	-0.016	29.309	0.006	0.006	0.000	0.000	0.000	0.000
187	A	188	GLY	0	0.023	0.031	31.124	0.003	0.003	0.000	0.000	0.000	0.000
188	A	189	ARG	1	0.761	0.871	32.109	0.062	0.062	0.000	0.000	0.000	0.000
189	A	190	PRO	0	0.002	0.018	34.173	0.004	0.004	0.000	0.000	0.000	0.000
190	A	191	ASN	0	0.032	0.004	37.587	0.000	0.000	0.000	0.000	0.000	0.000
191	A	192	THR	0	-0.058	-0.028	40.989	0.000	0.000	0.000	0.000	0.000	0.000
192	A	193	VAL	0	0.052	0.024	38.625	0.001	0.001	0.000	0.000	0.000	0.000
193	A	194	THR	0	-0.032	-0.010	41.750	0.002	0.002	0.000	0.000	0.000	0.000
194	A	195	TYR	0	-0.003	-0.018	39.081	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	196	ASP	-1	-0.793	-0.864	43.842	-0.039	-0.039	0.000	0.000	0.000	0.000
196	A	197	ILE	0	-0.015	-0.020	40.866	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	198	ARG	1	0.859	0.909	44.296	0.042	0.042	0.000	0.000	0.000	0.000
198	A	199	ASN	0	0.079	0.021	44.929	0.001	0.001	0.000	0.000	0.000	0.000
199	A	200	ASN	0	-0.103	-0.053	46.710	0.001	0.001	0.000	0.000	0.000	0.000
200	A	201	GLU	-1	-0.875	-0.935	46.792	-0.042	-0.042	0.000	0.000	0.000	0.000
201	A	202	VAL	0	-0.028	-0.029	49.151	0.002	0.002	0.000	0.000	0.000	0.000
202	A	203	GLU	-1	-0.946	-0.983	49.491	-0.040	-0.040	0.000	0.000	0.000	0.000
203	A	204	GLY	0	0.003	0.006	49.747	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	205	ALA	0	-0.035	0.004	46.262	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	206	VAL	0	0.037	0.036	40.420	0.001	0.001	0.000	0.000	0.000	0.000
206	A	207	ASP	-1	-0.840	-0.908	39.910	-0.068	-0.068	0.000	0.000	0.000	0.000
207	A	208	ASN	0	0.006	0.011	40.819	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	209	TYR	0	-0.022	-0.023	42.121	0.003	0.003	0.000	0.000	0.000	0.000
209	A	210	PHE	0	-0.012	-0.015	35.925	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	211	ASP	-1	-0.897	-0.960	41.481	-0.039	-0.039	0.000	0.000	0.000	0.000
211	A	212	VAL	0	-0.010	-0.007	38.440	0.001	0.001	0.000	0.000	0.000	0.000
212	A	213	GLY	0	-0.022	-0.006	40.193	0.001	0.001	0.000	0.000	0.000	0.000
213	A	214	LEU	0	0.011	0.007	34.916	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	215	HIS	0	0.003	-0.004	39.451	0.004	0.004	0.000	0.000	0.000	0.000
215	A	216	TYR	0	0.008	-0.024	34.067	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	217	GLY	0	-0.017	-0.008	40.545	0.003	0.003	0.000	0.000	0.000	0.000
217	A	218	ASN	0	-0.037	-0.043	43.590	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	219	GLN	0	-0.047	-0.025	43.650	0.000	0.000	0.000	0.000	0.000	0.000
219	A	220	LEU	0	0.035	0.035	37.234	0.000	0.000	0.000	0.000	0.000	0.000
220	A	221	LYS	1	0.908	0.967	41.270	0.028	0.028	0.000	0.000	0.000	0.000
221	A	222	ILE	0	0.009	-0.002	35.041	0.001	0.001	0.000	0.000	0.000	0.000
222	A	223	LYS	1	0.833	0.925	38.870	0.029	0.029	0.000	0.000	0.000	0.000
223	A	224	LEU	0	-0.008	0.012	34.602	0.000	0.000	0.000	0.000	0.000	0.000
224	A	225	LYS	1	0.891	0.950	37.792	0.039	0.039	0.000	0.000	0.000	0.000
225	A	226	THR	0	0.011	0.013	37.044	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	227	ASN	0	0.043	0.025	39.459	0.000	0.000	0.000	0.000	0.000	0.000
227	A	228	HIS	0	0.058	0.017	38.569	0.001	0.001	0.000	0.000	0.000	0.000
228	A	229	ILE	0	-0.043	-0.013	42.761	0.001	0.001	0.000	0.000	0.000	0.000
229	A	230	VAL	0	-0.015	-0.008	43.096	0.002	0.002	0.000	0.000	0.000	0.000
230	A	231	ALA	0	-0.017	-0.001	44.227	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	232	LYS	1	0.912	0.949	45.549	0.023	0.023	0.000	0.000	0.000	0.000
232	A	233	ASP	-1	-0.899	-0.950	40.310	-0.038	-0.038	0.000	0.000	0.000	0.000
233	A	234	TYR	0	0.003	0.007	41.256	0.003	0.003	0.000	0.000	0.000	0.000
234	A	235	PRO	0	-0.052	-0.026	39.984	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	236	ARG	1	0.935	0.982	31.224	0.056	0.056	0.000	0.000	0.000	0.000
236	A	237	PHE	0	-0.012	-0.021	30.938	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	238	ILE	0	-0.021	0.003	36.548	0.003	0.003	0.000	0.000	0.000	0.000
238	A	239	VAL	0	0.015	0.004	35.726	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	240	HIS	0	0.038	0.011	39.115	0.004	0.004	0.000	0.000	0.000	0.000
240	A	241	GLY	0	0.068	0.034	41.585	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	242	THR	0	-0.050	-0.020	42.414	0.001	0.001	0.000	0.000	0.000	0.000
242	A	243	ASN	0	-0.017	-0.005	42.576	0.001	0.001	0.000	0.000	0.000	0.000
243	A	244	GLY	0	-0.027	-0.027	43.944	0.002	0.002	0.000	0.000	0.000	0.000
244	A	245	SER	0	0.014	0.000	41.425	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	246	PHE	0	-0.001	-0.001	33.836	0.002	0.002	0.000	0.000	0.000	0.000
246	A	247	ILE	0	-0.019	0.009	38.952	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	248	LYS	1	0.835	0.899	32.331	0.030	0.030	0.000	0.000	0.000	0.000
248	A	249	TYR	0	0.031	0.013	37.066	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	250	GLY	0	0.035	0.018	35.760	0.001	0.001	0.000	0.000	0.000	0.000
250	A	251	GLU	-1	-0.957	-0.993	31.744	-0.061	-0.061	0.000	0.000	0.000	0.000
251	A	252	ASP	-1	-0.777	-0.879	25.991	-0.067	-0.067	0.000	0.000	0.000	0.000
252	A	253	GLN	0	0.055	0.013	28.868	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	254	GLN	0	0.067	0.078	21.754	-0.015	-0.015	0.000	0.000	0.000	0.000
254	A	255	GLU	-1	-0.891	-0.950	25.795	-0.109	-0.109	0.000	0.000	0.000	0.000
255	A	256	ASN	0	-0.061	-0.033	27.194	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	257	ASP	-1	-0.815	-0.910	26.489	-0.053	-0.053	0.000	0.000	0.000	0.000
257	A	258	LEU	0	-0.007	-0.025	21.867	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	259	LYS	1	0.793	0.898	25.577	0.079	0.079	0.000	0.000	0.000	0.000
259	A	260	ALA	0	-0.056	-0.023	28.633	0.002	0.002	0.000	0.000	0.000	0.000
260	A	261	GLY	0	-0.010	0.008	26.624	0.005	0.005	0.000	0.000	0.000	0.000
261	A	262	ILE	0	-0.064	-0.017	25.780	0.001	0.001	0.000	0.000	0.000	0.000
262	A	263	MET	0	0.026	0.007	20.354	-0.018	-0.018	0.000	0.000	0.000	0.000
263	A	264	PRO	0	0.003	0.009	17.930	0.014	0.014	0.000	0.000	0.000	0.000
264	A	265	GLU	-1	-0.958	-0.959	17.959	-0.042	-0.042	0.000	0.000	0.000	0.000
265	A	266	SER	0	-0.092	-0.074	19.595	0.017	0.017	0.000	0.000	0.000	0.000
266	A	267	ALA	0	-0.006	-0.019	23.000	0.003	0.003	0.000	0.000	0.000	0.000
267	A	268	GLY	0	0.031	0.024	25.323	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	269	PHE	0	0.038	0.034	21.358	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	270	GLY	0	0.043	0.014	23.645	0.003	0.003	0.000	0.000	0.000	0.000
270	A	271	GLU	-1	-0.997	-1.007	24.671	0.002	0.002	0.000	0.000	0.000	0.000
271	A	272	ASP	-1	-0.776	-0.847	27.476	-0.028	-0.028	0.000	0.000	0.000	0.000
272	A	273	SER	0	0.030	0.006	30.584	0.005	0.005	0.000	0.000	0.000	0.000
273	A	274	PRO	0	0.049	0.007	34.097	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	275	MET	0	-0.086	-0.038	35.794	0.001	0.001	0.000	0.000	0.000	0.000
275	A	276	TYR	0	-0.014	-0.021	35.041	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	277	TYR	0	0.002	0.030	32.079	0.001	0.001	0.000	0.000	0.000	0.000
277	A	278	GLY	0	0.013	0.007	34.721	0.000	0.000	0.000	0.000	0.000	0.000
278	A	279	ILE	0	-0.003	-0.008	36.553	0.003	0.003	0.000	0.000	0.000	0.000
279	A	280	ALA	0	-0.022	-0.007	38.154	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	281	LYS	1	0.928	0.966	40.198	0.005	0.005	0.000	0.000	0.000	0.000
281	A	282	TYR	0	0.015	0.003	40.575	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	283	ARG	1	0.974	0.992	44.302	0.002	0.002	0.000	0.000	0.000	0.000
283	A	284	ASN	0	-0.032	-0.042	44.825	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	285	ALA	0	0.037	-0.007	45.691	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	286	ASN	0	-0.061	-0.021	47.447	0.000	0.000	0.000	0.000	0.000	0.000
286	A	287	GLY	0	-0.019	0.000	49.440	0.000	0.000	0.000	0.000	0.000	0.000
287	A	288	ASP	-1	-0.849	-0.895	48.436	0.008	0.008	0.000	0.000	0.000	0.000
288	A	289	TRP	0	-0.041	-0.016	46.904	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	290	ILE	0	-0.046	-0.024	42.569	0.001	0.001	0.000	0.000	0.000	0.000
290	A	291	GLU	-1	-0.900	-0.957	43.750	-0.005	-0.005	0.000	0.000	0.000	0.000
291	A	292	LYS	1	0.928	0.973	37.523	-0.010	-0.010	0.000	0.000	0.000	0.000
292	A	293	GLN	0	0.029	0.017	37.406	0.000	0.000	0.000	0.000	0.000	0.000
293	A	294	ILE	0	-0.053	-0.030	32.506	0.003	0.003	0.000	0.000	0.000	0.000
294	A	295	LYS	1	0.925	0.962	28.642	-0.013	-0.013	0.000	0.000	0.000	0.000
295	A	296	THR	0	-0.061	-0.054	28.541	0.003	0.003	0.000	0.000	0.000	0.000
296	A	297	PRO	0	-0.059	-0.013	25.062	0.002	0.002	0.000	0.000	0.000	0.000
297	A	298	LEU	0	0.006	0.014	20.405	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	299	GLY	0	-0.026	-0.002	22.479	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	300	ASP	-1	-0.791	-0.926	16.861	-0.112	-0.112	0.000	0.000	0.000	0.000
300	A	301	TYR	0	-0.086	-0.074	18.309	-0.011	-0.011	0.000	0.000	0.000	0.000
301	A	302	GLY	0	0.029	0.017	14.802	-0.035	-0.035	0.000	0.000	0.000	0.000
302	A	303	ARG	1	0.955	0.979	13.441	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	304	PHE	0	-0.023	-0.008	14.277	0.011	0.011	0.000	0.000	0.000	0.000
304	A	305	TYR	0	-0.006	-0.073	10.172	-0.040	-0.040	0.000	0.000	0.000	0.000
305	A	306	ASP	-1	-0.817	-0.897	9.630	-0.249	-0.249	0.000	0.000	0.000	0.000
306	A	307	ALA	0	-0.004	-0.008	10.239	0.074	0.074	0.000	0.000	0.000	0.000
307	A	308	ALA	0	-0.018	-0.004	10.815	0.024	0.024	0.000	0.000	0.000	0.000
308	A	309	TYR	0	-0.018	-0.016	2.769	0.354	1.092	0.215	-0.267	-0.686	-0.001
309	A	310	ASP	-1	-0.858	-0.947	7.958	0.448	0.448	0.000	0.000	0.000	0.000
310	A	311	THR	0	-0.056	-0.041	9.847	0.069	0.069	0.000	0.000	0.000	0.000
311	A	312	ILE	0	-0.072	-0.052	8.750	0.018	0.018	0.000	0.000	0.000	0.000
312	A	313	VAL	0	-0.072	-0.028	4.457	-0.258	-0.147	-0.001	-0.025	-0.087	0.000
313	A	314	ASN	0	-0.035	-0.014	7.755	0.482	0.482	0.000	0.000	0.000	0.000
314	A	315	GLY	0	-0.026	0.001	10.309	-0.055	-0.055	0.000	0.000	0.000	0.000
315	A	316	ALA	0	0.021	0.031	12.789	-0.038	-0.038	0.000	0.000	0.000	0.000
316	A	317	PRO	0	-0.048	-0.006	14.684	-0.062	-0.062	0.000	0.000	0.000	0.000
317	A	318	LYS	1	0.951	0.972	16.330	0.177	0.177	0.000	0.000	0.000	0.000
318	A	319	LEU	0	0.005	0.016	16.906	0.027	0.027	0.000	0.000	0.000	0.000
319	A	320	VAL	0	-0.028	-0.007	18.558	0.021	0.021	0.000	0.000	0.000	0.000
320	A	321	LYS	1	0.887	0.925	20.824	0.059	0.059	0.000	0.000	0.000	0.000
321	A	322	ASP	-1	-0.815	-0.924	23.236	-0.154	-0.154	0.000	0.000	0.000	0.000
322	A	323	GLU	-1	-0.892	-0.969	25.175	-0.068	-0.068	0.000	0.000	0.000	0.000
323	A	324	GLU	-1	-0.785	-0.869	24.411	-0.087	-0.087	0.000	0.000	0.000	0.000
324	A	325	ALA	0	-0.014	-0.005	24.612	0.000	0.000	0.000	0.000	0.000	0.000
325	A	326	VAL	0	-0.011	-0.009	26.673	0.001	0.001	0.000	0.000	0.000	0.000
326	A	327	THR	0	0.025	0.006	29.913	0.007	0.007	0.000	0.000	0.000	0.000
327	A	328	ASN	0	-0.009	-0.002	27.220	0.012	0.012	0.000	0.000	0.000	0.000
328	A	329	ILE	0	0.015	0.008	28.523	0.002	0.002	0.000	0.000	0.000	0.000
329	A	330	GLU	-1	-0.772	-0.872	32.160	-0.066	-0.066	0.000	0.000	0.000	0.000
330	A	331	ILE	0	-0.042	-0.017	34.570	0.005	0.005	0.000	0.000	0.000	0.000
331	A	332	LEU	0	0.013	-0.006	32.119	0.003	0.003	0.000	0.000	0.000	0.000
332	A	333	GLU	-1	-0.902	-0.953	35.919	-0.086	-0.086	0.000	0.000	0.000	0.000
333	A	334	ASN	0	-0.036	-0.038	37.678	0.005	0.005	0.000	0.000	0.000	0.000
334	A	335	GLY	0	-0.008	0.000	39.722	0.004	0.004	0.000	0.000	0.000	0.000
335	A	336	PHE	0	-0.043	-0.039	38.948	0.002	0.002	0.000	0.000	0.000	0.000
336	A	337	ALA	0	-0.026	0.011	43.066	0.001	0.001	0.000	0.000	0.000	0.000
337	A	338	ALA	0	-0.022	-0.013	44.552	0.002	0.002	0.000	0.000	0.000	0.000
338	A	339	PRO	0	-0.007	-0.010	47.051	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	340	SER	0	0.019	0.049	46.324	0.001	0.001	0.000	0.000	0.000	0.000
340	A	341	PRO	0	-0.021	-0.016	48.248	0.001	0.001	0.000	0.000	0.000	0.000
341	A	342	SER	0	0.028	0.019	46.333	0.001	0.001	0.000	0.000	0.000	0.000
342	A	343	VAL	0	-0.036	-0.032	46.058	0.001	0.001	0.000	0.000	0.000	0.000
343	A	344	TYR	0	-0.003	0.005	39.614	0.001	0.001	0.000	0.000	0.000	0.000
344	A	345	LYS	1	0.877	0.934	43.159	0.040	0.040	0.000	0.000	0.000	0.000
345	A	346	LEU	0	-0.007	0.015	37.423	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	347	GLU	-1	-0.944	-0.969	40.012	-0.045	-0.045	0.000	0.000	0.000	0.000
347	A	348	ALA	0	-0.019	-0.013	37.420	-0.003	-0.003	0.000	0.000	0.000	0.000
348	A	349	LEU	0	0.003	0.004	31.504	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	350	HIS	0	0.045	0.014	34.266	0.003	0.003	0.000	0.000	0.000	0.000
350	A	351	LEU	0	-0.029	-0.002	28.504	-0.004	-0.004	0.000	0.000	0.000	0.000

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