FMO DATABASE

FMODB ID: JQL19

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5700579.58294
FMO2-HF: Nuclear repulsion	5562964.600719
FMO2-HF: Total energy	-137614.982221
FMO2-MP2: Total energy	-138021.053706

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.
-11.155	-4.329	6.063	-4.911	-7.979	-0.021

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 : -0.007

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	-0.008	-0.003	3.802	-0.715	1.329	-0.017	-0.943	-1.084	0.005
4	A	5	MET	0	-0.034	-0.012	5.590	0.690	0.690	0.000	0.000	0.000	0.000
5	A	6	GLY	0	0.048	0.016	9.036	0.187	0.187	0.000	0.000	0.000	0.000
6	A	7	PHE	0	-0.013	-0.020	11.987	-0.004	-0.004	0.000	0.000	0.000	0.000
7	A	8	ILE	0	0.021	0.022	15.594	0.046	0.046	0.000	0.000	0.000	0.000
8	A	9	GLY	0	-0.004	-0.023	19.175	0.021	0.021	0.000	0.000	0.000	0.000
9	A	10	PHE	0	0.037	0.002	18.003	-0.040	-0.040	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.010	0.017	21.120	0.031	0.031	0.000	0.000	0.000	0.000
11	A	12	LYN	0	0.056	0.009	22.746	-0.013	-0.013	0.000	0.000	0.000	0.000
12	A	13	SER	0	-0.013	-0.039	22.373	0.008	0.008	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.052	0.023	18.401	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	15	ASN	0	0.011	-0.004	18.251	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.920	0.984	20.500	0.166	0.166	0.000	0.000	0.000	0.000
16	A	17	TYR	0	-0.042	-0.052	20.075	0.017	0.017	0.000	0.000	0.000	0.000
17	A	18	HIS	0	-0.037	-0.006	15.389	-0.082	-0.082	0.000	0.000	0.000	0.000
18	A	19	LEU	0	0.018	0.013	13.222	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	20	PRO	0	0.007	0.008	14.471	0.013	0.013	0.000	0.000	0.000	0.000
20	A	21	TYR	0	-0.007	-0.016	15.097	0.040	0.040	0.000	0.000	0.000	0.000
21	A	22	LEU	0	0.013	-0.001	9.337	0.023	0.023	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.880	0.969	10.102	0.413	0.413	0.000	0.000	0.000	0.000
23	A	24	THR	0	-0.024	-0.024	11.011	0.093	0.093	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.760	0.871	8.348	0.261	0.261	0.000	0.000	0.000	0.000
25	A	26	ASN	0	0.014	-0.006	5.863	-0.310	-0.310	0.000	0.000	0.000	0.000
26	A	27	ASN	0	-0.014	-0.005	2.269	-0.233	0.827	1.169	-0.834	-1.395	-0.001
27	A	28	ILE	0	0.004	0.007	2.498	-5.316	-4.141	3.869	-2.047	-2.997	-0.030
28	A	29	LYS	1	0.841	0.924	2.654	-0.388	1.261	0.667	-0.650	-1.666	0.004
29	A	30	VAL	0	-0.028	-0.029	5.266	-0.366	-0.381	-0.001	0.000	0.016	0.000
30	A	31	LYN	0	0.055	0.050	7.376	0.365	0.365	0.000	0.000	0.000	0.000
31	A	32	THR	0	0.040	0.027	10.246	0.185	0.185	0.000	0.000	0.000	0.000
32	A	33	ILE	0	-0.017	-0.003	13.749	-0.119	-0.119	0.000	0.000	0.000	0.000
33	A	34	PHE	0	-0.002	0.008	16.354	0.059	0.059	0.000	0.000	0.000	0.000
34	A	35	VAL	0	-0.022	-0.022	19.624	0.000	0.000	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.942	0.962	22.871	0.216	0.216	0.000	0.000	0.000	0.000
36	A	37	GLN	0	0.002	-0.009	26.026	0.009	0.009	0.000	0.000	0.000	0.000
37	A	38	ILE	0	0.048	0.034	22.306	-0.016	-0.016	0.000	0.000	0.000	0.000
38	A	39	ASN	0	-0.041	-0.010	24.712	0.025	0.025	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.813	-0.937	24.503	-0.120	-0.120	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.952	-0.951	24.436	-0.047	-0.047	0.000	0.000	0.000	0.000
41	A	42	LEU	0	-0.103	-0.056	22.482	0.004	0.004	0.000	0.000	0.000	0.000
42	A	43	ALA	0	0.011	-0.012	20.287	-0.024	-0.024	0.000	0.000	0.000	0.000
43	A	44	ALA	0	0.108	0.067	19.560	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	45	PRO	0	0.034	0.030	19.467	0.008	0.008	0.000	0.000	0.000	0.000
45	A	46	TYR	0	-0.134	-0.089	14.984	0.004	0.004	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.892	-0.940	15.163	-0.138	-0.138	0.000	0.000	0.000	0.000
47	A	48	GLU	-1	-0.991	-0.987	16.864	0.028	0.028	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.827	0.915	12.304	0.027	0.027	0.000	0.000	0.000	0.000
49	A	50	GLY	0	0.019	0.006	11.350	-0.018	-0.018	0.000	0.000	0.000	0.000
50	A	51	VAL	0	-0.102	-0.050	11.785	-0.095	-0.095	0.000	0.000	0.000	0.000
51	A	52	TYR	0	-0.035	-0.042	13.252	0.055	0.055	0.000	0.000	0.000	0.000
52	A	53	PHE	0	0.047	0.014	15.842	-0.085	-0.085	0.000	0.000	0.000	0.000
53	A	54	THR	0	0.013	-0.016	18.700	0.033	0.033	0.000	0.000	0.000	0.000
54	A	55	THR	0	0.012	-0.009	21.046	-0.013	-0.013	0.000	0.000	0.000	0.000
55	A	56	ASP	-1	-0.920	-0.964	22.699	-0.296	-0.296	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.018	-0.008	20.719	-0.031	-0.031	0.000	0.000	0.000	0.000
57	A	58	ASP	-1	-0.828	-0.904	20.013	-0.439	-0.439	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.775	-0.829	18.399	-0.339	-0.339	0.000	0.000	0.000	0.000
59	A	60	LEU	0	-0.029	-0.001	14.833	-0.053	-0.053	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.038	-0.032	15.429	-0.117	-0.117	0.000	0.000	0.000	0.000
61	A	62	ASN	0	-0.079	-0.039	16.859	-0.054	-0.054	0.000	0.000	0.000	0.000
62	A	63	ASP	-1	-0.835	-0.901	12.036	-0.948	-0.948	0.000	0.000	0.000	0.000
63	A	64	LYS	1	0.917	0.943	12.814	0.530	0.530	0.000	0.000	0.000	0.000
64	A	65	GLU	-1	-0.816	-0.897	6.018	-1.571	-1.571	0.000	0.000	0.000	0.000
65	A	66	ILE	0	-0.073	-0.028	7.636	-0.693	-0.693	0.000	0.000	0.000	0.000
66	A	67	GLN	0	0.053	0.027	5.104	-0.929	-0.929	0.000	0.000	0.000	0.000
67	A	68	VAL	0	-0.031	-0.022	9.214	0.343	0.343	0.000	0.000	0.000	0.000
68	A	69	VAL	0	0.004	0.021	11.448	-0.072	-0.072	0.000	0.000	0.000	0.000
69	A	70	THR	0	0.013	-0.009	14.074	0.015	0.015	0.000	0.000	0.000	0.000
70	A	71	ILE	0	-0.033	-0.005	16.121	0.052	0.052	0.000	0.000	0.000	0.000
71	A	72	CYS	0	-0.035	-0.010	18.770	0.026	0.026	0.000	0.000	0.000	0.000
72	A	73	THR	0	0.010	0.018	21.389	0.043	0.043	0.000	0.000	0.000	0.000
73	A	74	PRO	0	0.005	0.003	24.159	0.000	0.000	0.000	0.000	0.000	0.000
74	A	75	ALA	0	0.107	0.043	27.487	-0.015	-0.015	0.000	0.000	0.000	0.000
75	A	76	HIS	0	0.016	0.012	28.745	-0.015	-0.015	0.000	0.000	0.000	0.000
76	A	77	THR	0	-0.029	-0.026	26.824	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	78	HIS	1	0.797	0.886	24.983	0.307	0.307	0.000	0.000	0.000	0.000
78	A	79	TYR	0	0.032	-0.017	25.330	-0.026	-0.026	0.000	0.000	0.000	0.000
79	A	80	GLU	-1	-0.861	-0.928	26.845	-0.316	-0.316	0.000	0.000	0.000	0.000
80	A	81	LEU	0	0.014	-0.003	22.683	-0.019	-0.019	0.000	0.000	0.000	0.000
81	A	82	ALA	0	0.029	0.009	21.672	-0.044	-0.044	0.000	0.000	0.000	0.000
82	A	83	LYS	1	0.867	0.946	21.846	0.270	0.270	0.000	0.000	0.000	0.000
83	A	84	LYS	1	0.825	0.894	22.533	0.358	0.358	0.000	0.000	0.000	0.000
84	A	85	VAL	0	-0.016	-0.029	16.910	-0.019	-0.019	0.000	0.000	0.000	0.000
85	A	86	ILE	0	0.033	0.035	18.471	-0.061	-0.061	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.045	-0.033	20.121	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	88	ALA	0	-0.031	0.001	17.668	0.023	0.023	0.000	0.000	0.000	0.000
88	A	89	GLY	0	0.022	0.016	16.270	-0.014	-0.014	0.000	0.000	0.000	0.000
89	A	90	LYS	1	0.804	0.874	13.210	0.884	0.884	0.000	0.000	0.000	0.000
90	A	91	SER	0	0.013	0.023	12.777	0.177	0.177	0.000	0.000	0.000	0.000
91	A	92	VAL	0	-0.022	-0.016	14.748	-0.047	-0.047	0.000	0.000	0.000	0.000
92	A	93	ILE	0	-0.007	0.011	12.620	0.059	0.059	0.000	0.000	0.000	0.000
93	A	94	VAL	0	-0.008	-0.009	17.036	0.014	0.014	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.757	-0.831	20.620	-0.311	-0.311	0.000	0.000	0.000	0.000
95	A	96	LYS	1	0.878	0.992	22.516	0.207	0.207	0.000	0.000	0.000	0.000
96	A	97	PRO	0	0.012	-0.013	26.031	0.004	0.004	0.000	0.000	0.000	0.000
97	A	98	PHE	0	0.039	0.014	22.043	-0.012	-0.012	0.000	0.000	0.000	0.000
98	A	99	CYS	0	-0.055	-0.025	25.761	-0.020	-0.020	0.000	0.000	0.000	0.000
99	A	100	ASP	-1	-0.849	-0.923	28.846	-0.218	-0.218	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.017	-0.023	32.505	0.006	0.006	0.000	0.000	0.000	0.000
101	A	102	VAL	0	0.021	0.009	32.232	-0.020	-0.020	0.000	0.000	0.000	0.000
102	A	103	GLU	-1	-0.856	-0.928	32.433	-0.192	-0.192	0.000	0.000	0.000	0.000
103	A	104	HIS	1	0.869	0.926	30.408	0.219	0.219	0.000	0.000	0.000	0.000
104	A	105	ALA	0	-0.007	-0.008	27.920	-0.024	-0.024	0.000	0.000	0.000	0.000
105	A	106	LYS	1	0.949	0.964	27.337	0.171	0.171	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.808	-0.849	28.338	-0.284	-0.284	0.000	0.000	0.000	0.000
107	A	108	LEU	0	0.021	0.002	24.207	-0.019	-0.019	0.000	0.000	0.000	0.000
108	A	109	LEU	0	-0.034	-0.009	22.651	-0.037	-0.037	0.000	0.000	0.000	0.000
109	A	110	ALA	0	-0.010	0.003	23.414	-0.023	-0.023	0.000	0.000	0.000	0.000
110	A	111	LEU	0	0.026	0.000	23.755	-0.013	-0.013	0.000	0.000	0.000	0.000
111	A	112	GLY	0	0.023	0.001	20.636	-0.032	-0.032	0.000	0.000	0.000	0.000
112	A	113	ARG	1	0.912	0.952	19.991	0.298	0.298	0.000	0.000	0.000	0.000
113	A	114	GLU	-1	-0.985	-0.978	21.439	-0.335	-0.335	0.000	0.000	0.000	0.000
114	A	115	LYS	1	0.814	0.916	19.743	0.499	0.499	0.000	0.000	0.000	0.000
115	A	116	GLY	0	-0.031	-0.004	17.821	-0.053	-0.053	0.000	0.000	0.000	0.000
116	A	117	VAL	0	-0.060	-0.007	14.984	-0.096	-0.096	0.000	0.000	0.000	0.000
117	A	118	VAL	0	0.014	0.001	13.260	0.123	0.123	0.000	0.000	0.000	0.000
118	A	119	VAL	0	0.020	0.006	15.966	-0.046	-0.046	0.000	0.000	0.000	0.000
119	A	120	MET	0	-0.042	-0.011	14.978	0.091	0.091	0.000	0.000	0.000	0.000
120	A	121	PRO	0	-0.003	0.010	18.908	-0.041	-0.041	0.000	0.000	0.000	0.000
121	A	122	TYR	0	0.031	-0.012	16.765	0.012	0.012	0.000	0.000	0.000	0.000
122	A	123	GLN	0	-0.040	-0.013	19.885	0.022	0.022	0.000	0.000	0.000	0.000
123	A	124	ASN	0	0.038	0.018	19.894	0.012	0.012	0.000	0.000	0.000	0.000
124	A	125	ARG	1	0.888	0.934	20.837	0.168	0.168	0.000	0.000	0.000	0.000
125	A	126	ARG	1	0.709	0.813	21.509	0.265	0.265	0.000	0.000	0.000	0.000
126	A	127	PHE	0	-0.044	-0.038	17.646	0.014	0.014	0.000	0.000	0.000	0.000
127	A	128	ASP	-1	-0.733	-0.817	22.207	-0.119	-0.119	0.000	0.000	0.000	0.000
128	A	129	GLY	0	0.049	-0.008	25.358	0.005	0.005	0.000	0.000	0.000	0.000
129	A	130	ASP	-1	-0.812	-0.932	26.836	-0.078	-0.078	0.000	0.000	0.000	0.000
130	A	131	PHE	0	0.026	0.000	24.792	0.004	0.004	0.000	0.000	0.000	0.000
131	A	132	LEU	0	0.016	0.011	22.469	0.003	0.003	0.000	0.000	0.000	0.000
132	A	133	ALA	0	0.010	0.010	26.686	0.009	0.009	0.000	0.000	0.000	0.000
133	A	134	VAL	0	-0.029	-0.012	29.965	0.006	0.006	0.000	0.000	0.000	0.000
134	A	135	LYS	1	0.850	0.925	23.611	0.094	0.094	0.000	0.000	0.000	0.000
135	A	136	GLN	0	-0.016	-0.007	27.939	0.008	0.008	0.000	0.000	0.000	0.000
136	A	137	VAL	0	-0.035	-0.028	29.227	0.006	0.006	0.000	0.000	0.000	0.000
137	A	138	VAL	0	-0.011	-0.014	31.983	0.003	0.003	0.000	0.000	0.000	0.000
138	A	139	GLU	-1	-0.857	-0.906	26.934	-0.071	-0.071	0.000	0.000	0.000	0.000
139	A	140	GLN	0	-0.060	-0.034	30.020	0.005	0.005	0.000	0.000	0.000	0.000
140	A	141	GLY	0	0.046	0.032	33.038	0.004	0.004	0.000	0.000	0.000	0.000
141	A	142	PHE	0	-0.048	-0.020	34.941	0.000	0.000	0.000	0.000	0.000	0.000
142	A	143	LEU	0	-0.018	-0.007	37.843	0.002	0.002	0.000	0.000	0.000	0.000
143	A	144	GLY	0	-0.007	0.008	39.776	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	145	ASP	-1	-0.872	-0.924	39.604	-0.038	-0.038	0.000	0.000	0.000	0.000
145	A	146	ILE	0	-0.010	-0.010	36.433	0.002	0.002	0.000	0.000	0.000	0.000
146	A	147	ILE	0	-0.018	-0.013	39.862	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.835	-0.900	41.507	-0.059	-0.059	0.000	0.000	0.000	0.000
148	A	149	ILE	0	0.020	0.008	34.446	0.003	0.003	0.000	0.000	0.000	0.000
149	A	150	GLU	-1	-0.833	-0.877	38.859	-0.065	-0.065	0.000	0.000	0.000	0.000
150	A	151	SER	0	0.027	0.002	34.158	0.002	0.002	0.000	0.000	0.000	0.000
151	A	152	HIS	1	0.735	0.844	36.470	0.062	0.062	0.000	0.000	0.000	0.000
152	A	153	ILE	0	0.000	-0.006	31.545	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	154	ASP	-1	-0.744	-0.846	36.031	-0.073	-0.073	0.000	0.000	0.000	0.000
154	A	155	TYR	0	0.065	0.022	34.542	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	156	PHE	0	0.005	0.008	40.341	0.002	0.002	0.000	0.000	0.000	0.000
156	A	157	ARG	1	0.830	0.912	35.398	0.091	0.091	0.000	0.000	0.000	0.000
157	A	158	PRO	0	0.023	0.020	43.658	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	159	GLY	0	0.025	0.011	47.006	0.002	0.002	0.000	0.000	0.000	0.000
159	A	160	SER	0	-0.100	-0.052	41.174	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	161	ILE	0	-0.047	-0.025	39.624	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	162	THR	0	-0.003	-0.010	43.683	0.003	0.003	0.000	0.000	0.000	0.000
162	A	163	HIS	0	0.034	0.019	43.307	0.000	0.000	0.000	0.000	0.000	0.000
163	A	164	GLU	-1	-0.941	-0.951	44.561	-0.086	-0.086	0.000	0.000	0.000	0.000
164	A	165	ALA	0	-0.019	-0.015	40.695	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	166	PRO	0	0.001	0.002	38.712	0.003	0.003	0.000	0.000	0.000	0.000
166	A	167	LYS	1	0.977	1.003	37.588	0.148	0.148	0.000	0.000	0.000	0.000
167	A	168	GLU	-1	-0.953	-0.991	34.322	-0.159	-0.159	0.000	0.000	0.000	0.000
168	A	169	GLU	-1	-0.976	-1.002	34.580	-0.147	-0.147	0.000	0.000	0.000	0.000
169	A	170	GLY	0	0.038	0.042	36.699	0.005	0.005	0.000	0.000	0.000	0.000
170	A	171	SER	0	-0.034	-0.032	36.238	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	172	PHE	0	0.005	-0.005	35.523	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	173	TYR	0	0.083	0.033	33.128	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	174	SER	0	-0.057	-0.041	31.758	-0.020	-0.020	0.000	0.000	0.000	0.000
174	A	175	LEU	0	-0.058	-0.037	31.018	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	176	GLY	0	0.050	0.028	31.802	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	177	ILE	0	-0.017	-0.004	27.722	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	178	HIS	0	-0.001	-0.014	24.896	-0.011	-0.011	0.000	0.000	0.000	0.000
178	A	179	THR	0	-0.010	-0.010	28.699	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	180	MET	0	0.018	0.017	31.326	0.004	0.004	0.000	0.000	0.000	0.000
180	A	181	ASP	-1	-0.723	-0.825	25.144	-0.236	-0.236	0.000	0.000	0.000	0.000
181	A	182	ARG	1	0.806	0.908	26.563	0.122	0.122	0.000	0.000	0.000	0.000
182	A	183	MET	0	-0.021	0.009	27.617	0.012	0.012	0.000	0.000	0.000	0.000
183	A	184	ILE	0	0.032	0.015	29.353	0.007	0.007	0.000	0.000	0.000	0.000
184	A	185	SER	0	-0.120	-0.045	25.127	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	186	LEU	0	-0.052	-0.019	27.034	0.003	0.003	0.000	0.000	0.000	0.000
186	A	187	PHE	0	0.001	-0.013	29.318	0.009	0.009	0.000	0.000	0.000	0.000
187	A	188	GLY	0	0.030	0.033	31.133	0.004	0.004	0.000	0.000	0.000	0.000
188	A	189	ARG	1	0.760	0.860	32.118	0.147	0.147	0.000	0.000	0.000	0.000
189	A	190	PRO	0	0.003	0.022	34.183	0.007	0.007	0.000	0.000	0.000	0.000
190	A	191	ASN	0	0.001	-0.014	37.597	0.001	0.001	0.000	0.000	0.000	0.000
191	A	192	THR	0	-0.067	-0.049	40.999	0.001	0.001	0.000	0.000	0.000	0.000
192	A	193	VAL	0	0.045	0.019	38.444	0.001	0.001	0.000	0.000	0.000	0.000
193	A	194	THR	0	-0.009	0.002	41.761	0.003	0.003	0.000	0.000	0.000	0.000
194	A	195	TYR	0	-0.009	-0.030	39.148	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	196	ASP	-1	-0.750	-0.836	43.842	-0.067	-0.067	0.000	0.000	0.000	0.000
196	A	197	ILE	0	-0.021	-0.017	41.004	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	198	ARG	1	0.855	0.893	44.309	0.071	0.071	0.000	0.000	0.000	0.000
198	A	199	ASN	0	0.064	0.033	44.943	0.002	0.002	0.000	0.000	0.000	0.000
199	A	200	ASN	0	-0.085	-0.044	46.587	0.001	0.001	0.000	0.000	0.000	0.000
200	A	201	GLU	-1	-0.859	-0.931	46.447	-0.063	-0.063	0.000	0.000	0.000	0.000
201	A	202	VAL	0	-0.033	-0.033	49.110	0.003	0.003	0.000	0.000	0.000	0.000
202	A	203	GLU	-1	-0.936	-0.972	49.505	-0.067	-0.067	0.000	0.000	0.000	0.000
203	A	204	GLY	0	-0.003	0.002	49.761	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	205	ALA	0	-0.035	-0.002	46.263	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	206	VAL	0	0.021	0.020	40.553	0.000	0.000	0.000	0.000	0.000	0.000
206	A	207	ASP	-1	-0.830	-0.918	40.023	-0.110	-0.110	0.000	0.000	0.000	0.000
207	A	208	ASN	0	-0.012	-0.002	40.832	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	209	TYR	0	-0.048	-0.036	42.134	0.005	0.005	0.000	0.000	0.000	0.000
209	A	210	PHE	0	0.000	-0.002	35.809	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	211	ASP	-1	-0.849	-0.909	41.493	-0.070	-0.070	0.000	0.000	0.000	0.000
211	A	212	VAL	0	-0.023	-0.013	38.463	0.001	0.001	0.000	0.000	0.000	0.000
212	A	213	GLY	0	-0.008	0.003	40.204	0.002	0.002	0.000	0.000	0.000	0.000
213	A	214	LEU	0	0.011	0.004	35.080	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	215	HIS	0	-0.020	-0.010	39.461	0.008	0.008	0.000	0.000	0.000	0.000
215	A	216	TYR	0	0.004	-0.032	34.041	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	217	GLY	0	-0.005	-0.001	40.554	0.005	0.005	0.000	0.000	0.000	0.000
217	A	218	ASN	0	-0.058	-0.053	43.599	0.000	0.000	0.000	0.000	0.000	0.000
218	A	219	GLN	0	-0.018	-0.006	43.734	0.001	0.001	0.000	0.000	0.000	0.000
219	A	220	LEU	0	0.028	0.032	37.183	0.002	0.002	0.000	0.000	0.000	0.000
220	A	221	LYS	1	0.829	0.917	41.308	0.056	0.056	0.000	0.000	0.000	0.000
221	A	222	ILE	0	0.024	0.002	35.312	0.003	0.003	0.000	0.000	0.000	0.000
222	A	223	LYS	1	0.795	0.880	38.880	0.059	0.059	0.000	0.000	0.000	0.000
223	A	224	LEU	0	-0.009	0.004	34.361	0.000	0.000	0.000	0.000	0.000	0.000
224	A	225	LYS	1	0.800	0.894	37.803	0.068	0.068	0.000	0.000	0.000	0.000
225	A	226	THR	0	-0.017	-0.022	37.106	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	227	ASN	0	0.030	0.010	39.471	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	228	HIS	0	0.035	0.011	38.713	0.003	0.003	0.000	0.000	0.000	0.000
228	A	229	ILE	0	-0.017	-0.001	42.774	0.003	0.003	0.000	0.000	0.000	0.000
229	A	230	VAL	0	-0.007	-0.007	43.114	0.003	0.003	0.000	0.000	0.000	0.000
230	A	231	ALA	0	-0.018	0.004	44.238	0.000	0.000	0.000	0.000	0.000	0.000
231	A	232	LYS	1	0.923	0.954	45.560	0.030	0.030	0.000	0.000	0.000	0.000
232	A	233	ASP	-1	-0.910	-0.953	40.445	-0.052	-0.052	0.000	0.000	0.000	0.000
233	A	234	TYR	0	-0.001	0.005	41.346	0.004	0.004	0.000	0.000	0.000	0.000
234	A	235	PRO	0	-0.043	-0.025	39.944	0.000	0.000	0.000	0.000	0.000	0.000
235	A	236	ARG	1	0.813	0.919	30.457	0.084	0.084	0.000	0.000	0.000	0.000
236	A	237	PHE	0	0.003	-0.019	30.981	-0.007	-0.007	0.000	0.000	0.000	0.000
237	A	238	ILE	0	-0.028	-0.001	36.557	0.007	0.007	0.000	0.000	0.000	0.000
238	A	239	VAL	0	0.011	0.001	35.728	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	240	HIS	0	0.039	0.007	39.122	0.007	0.007	0.000	0.000	0.000	0.000
240	A	241	GLY	0	0.063	0.030	41.590	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	242	THR	0	-0.069	-0.042	42.420	0.003	0.003	0.000	0.000	0.000	0.000
242	A	243	ASN	0	-0.027	-0.009	42.776	0.003	0.003	0.000	0.000	0.000	0.000
243	A	244	GLY	0	-0.010	-0.019	43.949	0.004	0.004	0.000	0.000	0.000	0.000
244	A	245	SER	0	-0.017	-0.004	41.457	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	246	PHE	0	0.011	0.001	33.633	0.005	0.005	0.000	0.000	0.000	0.000
246	A	247	ILE	0	-0.020	0.005	38.959	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	248	LYS	1	0.801	0.890	32.348	0.039	0.039	0.000	0.000	0.000	0.000
248	A	249	TYR	0	0.038	0.019	37.073	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	250	GLY	0	0.035	0.018	35.770	0.002	0.002	0.000	0.000	0.000	0.000
250	A	251	GLU	-1	-0.859	-0.935	32.075	-0.089	-0.089	0.000	0.000	0.000	0.000
251	A	252	ASP	-1	-0.770	-0.870	25.901	-0.080	-0.080	0.000	0.000	0.000	0.000
252	A	253	GLN	0	0.011	-0.009	28.877	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	254	GLN	0	0.066	0.065	21.735	-0.010	-0.010	0.000	0.000	0.000	0.000
254	A	255	GLU	-1	-0.798	-0.884	25.804	-0.138	-0.138	0.000	0.000	0.000	0.000
255	A	256	ASN	0	-0.056	-0.035	27.238	-0.006	-0.006	0.000	0.000	0.000	0.000
256	A	257	ASP	-1	-0.805	-0.903	26.590	-0.034	-0.034	0.000	0.000	0.000	0.000
257	A	258	LEU	0	-0.005	-0.020	21.950	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	259	LYS	1	0.700	0.850	25.627	0.098	0.098	0.000	0.000	0.000	0.000
259	A	260	ALA	0	-0.053	-0.024	28.671	0.002	0.002	0.000	0.000	0.000	0.000
260	A	261	GLY	0	-0.006	0.010	26.674	0.008	0.008	0.000	0.000	0.000	0.000
261	A	262	ILE	0	-0.060	-0.013	25.472	0.008	0.008	0.000	0.000	0.000	0.000
262	A	263	MET	0	0.029	0.007	20.455	-0.025	-0.025	0.000	0.000	0.000	0.000
263	A	264	PRO	0	0.001	-0.011	17.997	0.022	0.022	0.000	0.000	0.000	0.000
264	A	265	GLU	-1	-0.954	-0.957	17.680	0.066	0.066	0.000	0.000	0.000	0.000
265	A	266	SER	0	-0.092	-0.052	19.387	0.023	0.023	0.000	0.000	0.000	0.000
266	A	267	ALA	0	0.010	-0.007	22.820	0.006	0.006	0.000	0.000	0.000	0.000
267	A	268	GLY	0	0.010	0.006	25.163	-0.009	-0.009	0.000	0.000	0.000	0.000
268	A	269	PHE	0	0.051	0.037	21.193	-0.016	-0.016	0.000	0.000	0.000	0.000
269	A	270	GLY	0	0.045	0.018	23.630	0.007	0.007	0.000	0.000	0.000	0.000
270	A	271	GLU	-1	-0.942	-0.968	24.678	0.047	0.047	0.000	0.000	0.000	0.000
271	A	272	ASP	-1	-0.777	-0.855	27.405	-0.029	-0.029	0.000	0.000	0.000	0.000
272	A	273	SER	0	0.016	0.005	30.590	0.009	0.009	0.000	0.000	0.000	0.000
273	A	274	PRO	0	0.067	0.016	34.078	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	275	MET	0	-0.073	-0.031	35.786	0.000	0.000	0.000	0.000	0.000	0.000
275	A	276	TYR	0	-0.015	-0.019	34.835	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	277	TYR	0	-0.002	0.031	31.972	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	278	GLY	0	0.027	0.012	34.719	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	279	ILE	0	-0.010	-0.014	36.559	0.006	0.006	0.000	0.000	0.000	0.000
279	A	280	ALA	0	-0.019	-0.004	38.148	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	281	LYS	1	0.877	0.928	40.203	0.013	0.013	0.000	0.000	0.000	0.000
281	A	282	TYR	0	0.023	0.003	40.517	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	283	ARG	1	0.978	0.991	44.307	0.015	0.015	0.000	0.000	0.000	0.000
283	A	284	ASN	0	-0.034	-0.042	44.854	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	285	ALA	0	0.044	0.003	45.710	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	286	ASN	0	-0.063	-0.025	47.449	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	287	GLY	0	-0.045	-0.015	49.456	0.000	0.000	0.000	0.000	0.000	0.000
287	A	288	ASP	-1	-0.838	-0.891	48.424	0.006	0.006	0.000	0.000	0.000	0.000
288	A	289	TRP	0	-0.028	-0.009	46.736	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	290	ILE	0	-0.052	-0.025	42.537	0.003	0.003	0.000	0.000	0.000	0.000
290	A	291	GLU	-1	-0.856	-0.922	43.737	-0.010	-0.010	0.000	0.000	0.000	0.000
291	A	292	LYS	1	0.936	0.977	37.108	-0.011	-0.011	0.000	0.000	0.000	0.000
292	A	293	GLN	0	0.021	0.015	37.343	0.000	0.000	0.000	0.000	0.000	0.000
293	A	294	ILE	0	-0.070	-0.037	32.493	0.005	0.005	0.000	0.000	0.000	0.000
294	A	295	LYS	1	0.872	0.940	27.669	-0.036	-0.036	0.000	0.000	0.000	0.000
295	A	296	THR	0	-0.063	-0.061	28.597	0.000	0.000	0.000	0.000	0.000	0.000
296	A	297	PRO	0	-0.046	-0.012	25.065	0.008	0.008	0.000	0.000	0.000	0.000
297	A	298	LEU	0	-0.003	0.009	20.343	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	299	GLY	0	-0.017	0.002	22.485	-0.012	-0.012	0.000	0.000	0.000	0.000
299	A	300	ASP	-1	-0.760	-0.889	16.503	-0.094	-0.094	0.000	0.000	0.000	0.000
300	A	301	TYR	0	-0.066	-0.054	18.317	-0.025	-0.025	0.000	0.000	0.000	0.000
301	A	302	GLY	0	0.040	0.024	14.813	-0.058	-0.058	0.000	0.000	0.000	0.000
302	A	303	ARG	1	0.949	0.980	13.451	0.013	0.013	0.000	0.000	0.000	0.000
303	A	304	PHE	0	-0.014	-0.007	14.286	-0.026	-0.026	0.000	0.000	0.000	0.000
304	A	305	TYR	0	-0.002	-0.041	10.219	-0.109	-0.109	0.000	0.000	0.000	0.000
305	A	306	ASP	-1	-0.813	-0.886	9.622	-0.362	-0.362	0.000	0.000	0.000	0.000
306	A	307	ALA	0	-0.006	-0.007	10.246	-0.021	-0.021	0.000	0.000	0.000	0.000
307	A	308	ALA	0	-0.024	-0.007	10.931	-0.042	-0.042	0.000	0.000	0.000	0.000
308	A	309	TYR	0	-0.006	-0.015	2.599	-1.508	-0.799	0.370	-0.382	-0.698	0.001
309	A	310	ASP	-1	-0.844	-0.917	7.968	-0.258	-0.258	0.000	0.000	0.000	0.000
310	A	311	THR	0	-0.072	-0.038	9.852	0.037	0.037	0.000	0.000	0.000	0.000
311	A	312	ILE	0	-0.070	-0.051	7.943	0.030	0.030	0.000	0.000	0.000	0.000
312	A	313	VAL	0	-0.066	-0.030	3.355	-0.583	-0.379	0.006	-0.055	-0.155	0.000
313	A	314	ASN	0	-0.056	-0.038	6.816	0.375	0.375	0.000	0.000	0.000	0.000
314	A	315	GLY	0	-0.020	0.004	9.450	0.146	0.146	0.000	0.000	0.000	0.000
315	A	316	ALA	0	0.008	0.025	12.169	0.077	0.077	0.000	0.000	0.000	0.000
316	A	317	PRO	0	-0.021	-0.014	14.212	-0.082	-0.082	0.000	0.000	0.000	0.000
317	A	318	LYS	1	0.879	0.932	16.343	0.447	0.447	0.000	0.000	0.000	0.000
318	A	319	LEU	0	0.017	0.013	16.892	0.065	0.065	0.000	0.000	0.000	0.000
319	A	320	VAL	0	-0.027	-0.016	18.567	0.046	0.046	0.000	0.000	0.000	0.000
320	A	321	LYS	1	0.878	0.927	20.761	0.227	0.227	0.000	0.000	0.000	0.000
321	A	322	ASP	-1	-0.787	-0.895	22.979	-0.364	-0.364	0.000	0.000	0.000	0.000
322	A	323	GLU	-1	-0.821	-0.934	25.157	-0.179	-0.179	0.000	0.000	0.000	0.000
323	A	324	GLU	-1	-0.778	-0.864	24.312	-0.223	-0.223	0.000	0.000	0.000	0.000
324	A	325	ALA	0	-0.016	-0.009	24.593	0.008	0.008	0.000	0.000	0.000	0.000
325	A	326	VAL	0	-0.003	-0.014	26.685	0.009	0.009	0.000	0.000	0.000	0.000
326	A	327	THR	0	0.009	-0.008	29.925	0.017	0.017	0.000	0.000	0.000	0.000
327	A	328	ASN	0	-0.014	-0.012	27.181	0.026	0.026	0.000	0.000	0.000	0.000
328	A	329	ILE	0	0.010	0.011	28.771	0.007	0.007	0.000	0.000	0.000	0.000
329	A	330	GLU	-1	-0.755	-0.833	32.173	-0.138	-0.138	0.000	0.000	0.000	0.000
330	A	331	ILE	0	-0.013	-0.001	34.488	0.010	0.010	0.000	0.000	0.000	0.000
331	A	332	LEU	0	0.021	0.022	32.114	0.008	0.008	0.000	0.000	0.000	0.000
332	A	333	GLU	-1	-0.913	-0.965	35.932	-0.160	-0.160	0.000	0.000	0.000	0.000
333	A	334	ASN	0	-0.036	-0.046	37.691	0.011	0.011	0.000	0.000	0.000	0.000
334	A	335	GLY	0	-0.007	0.004	39.738	0.007	0.007	0.000	0.000	0.000	0.000
335	A	336	PHE	0	-0.037	-0.039	38.706	0.005	0.005	0.000	0.000	0.000	0.000
336	A	337	ALA	0	-0.026	0.009	43.080	0.002	0.002	0.000	0.000	0.000	0.000
337	A	338	ALA	0	-0.024	-0.012	44.565	0.004	0.004	0.000	0.000	0.000	0.000
338	A	339	PRO	0	0.003	-0.004	47.064	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	340	SER	0	-0.001	0.041	46.701	0.001	0.001	0.000	0.000	0.000	0.000
340	A	341	PRO	0	-0.020	-0.017	48.253	0.002	0.002	0.000	0.000	0.000	0.000
341	A	342	SER	0	0.015	0.009	46.206	0.001	0.001	0.000	0.000	0.000	0.000
342	A	343	VAL	0	-0.023	-0.031	46.052	0.001	0.001	0.000	0.000	0.000	0.000
343	A	344	TYR	0	-0.001	-0.002	39.284	0.002	0.002	0.000	0.000	0.000	0.000
344	A	345	LYS	1	0.857	0.929	42.993	0.093	0.093	0.000	0.000	0.000	0.000
345	A	346	LEU	0	0.006	0.026	37.428	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	347	GLU	-1	-0.937	-0.959	40.005	-0.106	-0.106	0.000	0.000	0.000	0.000
347	A	348	ALA	0	-0.017	-0.010	37.271	-0.006	-0.006	0.000	0.000	0.000	0.000
348	A	349	LEU	0	-0.020	0.000	31.544	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	350	HIS	0	0.026	0.000	33.785	0.002	0.002	0.000	0.000	0.000	0.000
350	A	351	LEU	0	-0.036	-0.001	28.116	-0.007	-0.007	0.000	0.000	0.000	0.000

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