FMO DATABASE

FMODB ID: 1NYVZ

Calculation Name: 1NAR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1NAR

Chain ID: A

ChEMBL ID:

UniProt ID: Q08884

Base Structure: X-ray

Registration Date: 2023-09-23

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	289
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4402470.24666
FMO2-HF: Nuclear repulsion	4289018.095787
FMO2-HF: Total energy	-113452.150873
FMO2-MP2: Total energy	-113791.594224

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:1:PRO)

Summations of interaction energy for fragment #1(A:1:PRO)

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.
-9.411	-4.819	0.187	-2.278	-2.499	-0.002

Interaction energy analysis for fragmet #1(A:1:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : 0.005

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	3	PRO	0	0.029	0.018	3.360	-3.859	-0.987	0.023	-1.594	-1.301	0.003
4	A	4	ILE	0	-0.009	0.000	3.909	-0.016	0.193	0.000	-0.026	-0.183	0.000
5	A	5	PHE	0	0.007	0.003	6.916	0.369	0.369	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.794	0.874	10.118	0.523	0.523	0.000	0.000	0.000	0.000
7	A	7	GLH	0	-0.028	-0.035	12.494	0.041	0.041	0.000	0.000	0.000	0.000
8	A	8	TYR	0	-0.009	-0.022	16.078	0.011	0.011	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.017	-0.013	18.966	0.000	0.000	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.043	0.029	21.265	0.007	0.007	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.005	-0.004	22.735	0.012	0.012	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.738	0.847	25.392	0.146	0.146	0.000	0.000	0.000	0.000
13	A	13	PRO	0	0.070	0.037	28.362	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	14	ASN	0	-0.050	-0.026	30.263	0.003	0.003	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.024	-0.003	29.569	0.006	0.006	0.000	0.000	0.000	0.000
16	A	16	THR	0	0.018	0.000	30.289	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.080	-0.053	28.466	0.000	0.000	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.019	-0.005	23.644	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	19	HIS	0	0.023	0.005	27.445	0.007	0.007	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.761	-0.869	23.632	-0.159	-0.159	0.000	0.000	0.000	0.000
21	A	21	PHE	0	-0.004	-0.014	18.939	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	22	PRO	0	-0.023	0.008	20.325	0.000	0.000	0.000	0.000	0.000	0.000
23	A	23	THR	0	0.000	-0.022	18.819	-0.024	-0.024	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.878	-0.938	18.454	-0.270	-0.270	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.006	-0.002	16.391	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.049	-0.002	13.540	-0.074	-0.074	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.023	-0.011	11.655	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.003	-0.028	8.859	-0.095	-0.095	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.919	-0.932	8.067	-0.592	-0.592	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.025	-0.036	7.812	-0.048	-0.048	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.026	-0.006	6.783	-0.173	-0.173	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.844	-0.916	3.201	-4.083	-2.572	0.164	-0.658	-1.015	-0.005
33	A	33	PHE	0	0.008	-0.002	5.532	0.169	0.169	0.000	0.000	0.000	0.000
34	A	34	HIS	0	-0.043	-0.038	6.377	0.310	0.310	0.000	0.000	0.000	0.000
35	A	35	TYR	0	0.015	-0.016	11.000	0.035	0.035	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.017	-0.010	14.146	0.019	0.019	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.003	0.014	16.560	0.013	0.013	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.012	0.010	19.796	0.013	0.013	0.000	0.000	0.000	0.000
39	A	39	PHE	0	-0.018	-0.011	22.743	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.049	0.034	24.250	0.004	0.004	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.017	-0.026	25.942	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.768	-0.846	29.196	-0.028	-0.028	0.000	0.000	0.000	0.000
43	A	43	SER	0	0.044	0.026	31.544	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	44	TYR	0	-0.055	-0.049	32.150	0.001	0.001	0.000	0.000	0.000	0.000
45	A	45	TYR	0	-0.048	-0.040	37.400	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.931	-0.972	40.976	-0.021	-0.021	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.056	-0.029	42.732	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.000	0.000	39.810	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.786	0.900	37.378	0.013	0.013	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.046	0.036	34.007	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	THR	0	0.039	0.001	35.034	0.005	0.005	0.000	0.000	0.000	0.000
52	A	52	GLY	0	-0.009	0.004	30.979	0.005	0.005	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.036	-0.031	30.479	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	PHE	0	-0.012	-0.029	26.905	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.916	-0.954	29.761	-0.043	-0.043	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.815	-0.907	26.249	-0.078	-0.078	0.000	0.000	0.000	0.000
57	A	57	SER	0	-0.052	-0.042	27.614	0.003	0.003	0.000	0.000	0.000	0.000
58	A	58	TRP	0	-0.029	-0.007	23.143	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.820	-0.916	27.540	-0.095	-0.095	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.019	-0.011	27.560	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.917	-0.945	28.751	-0.080	-0.080	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.086	-0.045	27.914	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	63	PHE	0	-0.026	-0.023	23.311	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.061	0.042	23.729	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	65	PRO	0	0.007	-0.001	24.020	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.776	-0.883	23.914	-0.093	-0.093	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.748	0.890	24.172	0.132	0.132	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.008	0.004	18.641	-0.017	-0.017	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.838	0.912	19.610	0.066	0.066	0.000	0.000	0.000	0.000
70	A	70	ASN	0	-0.077	-0.053	20.732	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.030	0.001	16.229	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.842	0.895	12.535	0.300	0.300	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.789	0.855	16.487	0.087	0.087	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.851	0.934	18.573	0.225	0.225	0.000	0.000	0.000	0.000
75	A	75	HIS	0	0.012	0.009	14.289	0.015	0.015	0.000	0.000	0.000	0.000
76	A	76	PRO	0	0.050	0.032	12.822	-0.043	-0.043	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.904	-0.945	7.570	-0.699	-0.699	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.032	-0.001	8.869	-0.153	-0.153	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.874	0.950	5.932	0.710	0.710	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.014	-0.006	10.765	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.033	-0.004	12.360	0.035	0.035	0.000	0.000	0.000	0.000
82	A	82	ILE	0	0.028	0.015	15.257	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.064	-0.054	18.760	0.018	0.018	0.000	0.000	0.000	0.000
84	A	84	ILE	0	-0.006	-0.011	20.273	0.008	0.008	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.007	-0.001	23.373	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.027	0.003	26.327	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.773	0.835	25.367	0.134	0.134	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.018	0.032	28.738	0.003	0.003	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.005	-0.016	32.382	0.003	0.003	0.000	0.000	0.000	0.000
90	A	90	ASN	0	-0.035	-0.019	34.652	0.003	0.003	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.002	0.007	30.476	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	92	PRO	0	0.002	0.017	30.620	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.016	0.019	28.736	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.847	-0.939	31.056	-0.016	-0.016	0.000	0.000	0.000	0.000
95	A	95	PRO	0	0.029	0.037	32.549	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.015	-0.021	34.657	0.002	0.002	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.862	-0.924	36.861	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.917	-0.970	34.562	0.007	0.007	0.000	0.000	0.000	0.000
99	A	99	ASN	0	-0.053	-0.038	33.899	0.004	0.004	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.018	0.014	34.940	0.003	0.003	0.000	0.000	0.000	0.000
101	A	101	TRP	0	-0.051	-0.017	26.757	0.002	0.002	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.029	0.007	27.612	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	103	SER	0	0.016	0.011	28.919	0.001	0.001	0.000	0.000	0.000	0.000
104	A	104	ASN	0	-0.027	-0.021	30.649	0.001	0.001	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.027	0.041	26.970	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.820	0.891	25.870	-0.017	-0.017	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.832	-0.902	26.615	0.002	0.002	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.005	-0.010	28.713	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.006	-0.004	23.246	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.768	0.861	24.072	-0.023	-0.023	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.003	-0.007	25.130	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.061	-0.015	23.866	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	113	ILE	0	0.012	-0.003	19.867	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	114	GLN	0	0.027	0.006	22.270	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.829	0.925	24.334	0.062	0.062	0.000	0.000	0.000	0.000
116	A	116	TYR	0	-0.041	-0.011	20.874	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	117	SER	0	-0.001	-0.016	20.824	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.802	-0.902	21.611	-0.096	-0.096	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.893	-0.922	22.921	-0.056	-0.056	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.045	-0.030	19.735	0.006	0.006	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.003	0.009	19.385	0.010	0.010	0.000	0.000	0.000	0.000
122	A	122	ASN	0	-0.034	-0.033	18.783	-0.018	-0.018	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.025	-0.013	16.814	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.030	-0.006	15.882	-0.042	-0.042	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.755	-0.859	10.372	-0.324	-0.324	0.000	0.000	0.000	0.000
126	A	126	GLY	0	-0.004	-0.021	11.900	0.032	0.032	0.000	0.000	0.000	0.000
127	A	127	ILE	0	-0.011	0.006	13.856	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.707	-0.798	15.422	-0.201	-0.201	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.020	-0.007	17.436	0.016	0.016	0.000	0.000	0.000	0.000
130	A	130	HIS	0	0.029	-0.002	20.539	0.003	0.003	0.000	0.000	0.000	0.000
131	A	131	TYR	0	0.007	-0.008	22.662	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.832	-0.893	26.172	-0.098	-0.098	0.000	0.000	0.000	0.000
133	A	133	HIS	0	-0.023	-0.006	27.474	0.013	0.013	0.000	0.000	0.000	0.000
134	A	134	ILE	0	0.016	0.009	26.216	0.004	0.004	0.000	0.000	0.000	0.000
135	A	135	ARG	1	0.875	0.940	30.898	0.025	0.025	0.000	0.000	0.000	0.000
136	A	136	SER	0	-0.041	-0.040	32.699	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.797	-0.884	29.742	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.785	-0.848	29.711	0.028	0.028	0.000	0.000	0.000	0.000
139	A	139	PRO	0	0.040	0.035	32.168	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.011	-0.002	24.048	0.004	0.004	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.017	0.001	25.812	0.001	0.001	0.000	0.000	0.000	0.000
142	A	142	THR	0	-0.041	-0.044	25.957	0.009	0.009	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.010	-0.005	27.410	0.005	0.005	0.000	0.000	0.000	0.000
144	A	144	MET	0	0.032	0.032	22.760	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.037	0.016	22.633	0.003	0.003	0.000	0.000	0.000	0.000
146	A	146	GLN	0	-0.038	-0.016	23.099	0.010	0.010	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.017	0.017	23.222	0.007	0.007	0.000	0.000	0.000	0.000
148	A	148	ILE	0	0.000	-0.007	17.897	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.055	-0.032	19.504	0.020	0.020	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.786	-0.894	21.314	0.079	0.079	0.000	0.000	0.000	0.000
151	A	151	LEU	0	0.005	0.000	20.041	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.810	0.911	12.611	-0.139	-0.139	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.744	0.867	18.417	-0.061	-0.061	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.834	-0.899	21.406	0.030	0.030	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.879	-0.942	20.850	0.095	0.095	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.906	-0.913	21.322	0.020	0.020	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.085	-0.043	19.232	-0.020	-0.020	0.000	0.000	0.000	0.000
158	A	158	ASN	0	0.020	-0.006	14.666	0.026	0.026	0.000	0.000	0.000	0.000
159	A	159	ILE	0	0.028	0.044	13.826	-0.030	-0.030	0.000	0.000	0.000	0.000
160	A	160	ASN	0	-0.027	-0.020	9.666	0.101	0.101	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.062	-0.036	7.994	0.062	0.062	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.010	-0.004	10.672	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	163	SER	0	-0.047	-0.036	12.788	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	164	ILE	0	-0.029	-0.016	14.509	0.026	0.026	0.000	0.000	0.000	0.000
165	A	165	ALA	0	0.035	0.027	17.283	-0.019	-0.019	0.000	0.000	0.000	0.000
166	A	166	PRO	0	-0.025	0.008	18.704	0.013	0.013	0.000	0.000	0.000	0.000
167	A	167	SER	0	0.028	-0.004	21.823	-0.022	-0.022	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.758	-0.858	24.458	-0.058	-0.058	0.000	0.000	0.000	0.000
169	A	169	ASN	0	-0.051	-0.033	26.997	0.005	0.005	0.000	0.000	0.000	0.000
170	A	170	ASN	0	-0.018	-0.020	25.345	0.006	0.006	0.000	0.000	0.000	0.000
171	A	171	SER	0	0.034	0.028	23.141	0.010	0.010	0.000	0.000	0.000	0.000
172	A	172	SER	0	0.056	0.009	24.656	0.004	0.004	0.000	0.000	0.000	0.000
173	A	173	HIS	1	0.879	0.921	26.471	0.033	0.033	0.000	0.000	0.000	0.000
174	A	174	TYR	0	0.045	0.009	21.526	0.009	0.009	0.000	0.000	0.000	0.000
175	A	175	GLN	0	-0.065	-0.025	21.884	0.018	0.018	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.836	0.922	23.151	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.003	-0.003	21.220	0.012	0.012	0.000	0.000	0.000	0.000
178	A	178	TYR	0	0.021	0.017	15.098	0.024	0.024	0.000	0.000	0.000	0.000
179	A	179	ASN	0	-0.052	-0.054	19.945	0.037	0.037	0.000	0.000	0.000	0.000
180	A	180	ALA	0	-0.039	-0.007	22.178	0.017	0.017	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.852	0.922	19.231	-0.093	-0.093	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.936	0.995	17.058	-0.193	-0.193	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.905	-0.971	15.132	0.283	0.283	0.000	0.000	0.000	0.000
184	A	184	TYR	0	-0.033	-0.021	14.429	0.040	0.040	0.000	0.000	0.000	0.000
185	A	185	ILE	0	-0.002	0.015	14.195	-0.027	-0.027	0.000	0.000	0.000	0.000
186	A	186	ASN	0	-0.006	0.004	8.079	-0.019	-0.019	0.000	0.000	0.000	0.000
187	A	187	TRP	0	0.011	0.002	5.287	0.058	0.058	0.000	0.000	0.000	0.000
188	A	188	VAL	0	-0.002	-0.009	11.794	0.033	0.033	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.758	-0.869	13.628	-0.396	-0.396	0.000	0.000	0.000	0.000
190	A	190	TYR	0	-0.015	-0.027	15.707	0.030	0.030	0.000	0.000	0.000	0.000
191	A	191	GLN	0	0.024	0.010	18.652	-0.025	-0.025	0.000	0.000	0.000	0.000
192	A	192	PHE	0	0.051	0.007	18.515	0.024	0.024	0.000	0.000	0.000	0.000
193	A	193	SER	0	-0.060	-0.039	22.683	0.009	0.009	0.000	0.000	0.000	0.000
194	A	194	ASN	0	-0.030	-0.016	24.844	0.005	0.005	0.000	0.000	0.000	0.000
195	A	195	GLN	0	0.019	0.036	25.191	0.011	0.011	0.000	0.000	0.000	0.000
196	A	196	GLN	0	0.007	-0.017	27.654	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.805	0.892	30.553	0.067	0.067	0.000	0.000	0.000	0.000
198	A	198	PRO	0	0.024	0.000	30.062	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	199	VAL	0	0.003	0.016	25.069	0.006	0.006	0.000	0.000	0.000	0.000
200	A	200	SER	0	-0.036	-0.027	28.452	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.013	0.007	28.720	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.768	-0.879	23.939	-0.136	-0.136	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.816	-0.879	23.992	-0.100	-0.100	0.000	0.000	0.000	0.000
204	A	204	ALA	0	0.023	0.013	25.346	0.003	0.003	0.000	0.000	0.000	0.000
205	A	205	PHE	0	-0.010	0.001	18.345	0.006	0.006	0.000	0.000	0.000	0.000
206	A	206	VAL	0	0.013	0.002	20.317	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.968	-0.977	21.492	-0.053	-0.053	0.000	0.000	0.000	0.000
208	A	208	ILE	0	-0.011	-0.002	22.022	0.009	0.009	0.000	0.000	0.000	0.000
209	A	209	PHE	0	0.016	0.019	13.585	0.014	0.014	0.000	0.000	0.000	0.000
210	A	210	LYS	1	0.858	0.916	16.116	0.100	0.100	0.000	0.000	0.000	0.000
211	A	211	SER	0	-0.066	-0.035	20.241	0.025	0.025	0.000	0.000	0.000	0.000
212	A	212	LEU	0	0.096	0.047	18.835	0.015	0.015	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.842	-0.912	14.191	-0.040	-0.040	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.725	0.848	17.794	0.012	0.012	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.831	-0.902	21.091	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	216	TYR	0	-0.035	-0.009	17.288	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	217	HIS	0	-0.039	-0.045	13.278	0.044	0.044	0.000	0.000	0.000	0.000
218	A	218	PRO	0	0.008	0.003	14.328	-0.038	-0.038	0.000	0.000	0.000	0.000
219	A	219	HIS	0	-0.016	-0.011	9.126	0.038	0.038	0.000	0.000	0.000	0.000
220	A	220	LYS	1	0.879	0.945	9.070	-0.292	-0.292	0.000	0.000	0.000	0.000
221	A	221	VAL	0	-0.006	0.004	11.147	-0.046	-0.046	0.000	0.000	0.000	0.000
222	A	222	LEU	0	-0.021	0.000	8.754	-0.061	-0.061	0.000	0.000	0.000	0.000
223	A	223	PRO	0	-0.009	-0.012	12.844	0.045	0.045	0.000	0.000	0.000	0.000
224	A	224	GLY	0	0.057	0.017	15.222	-0.067	-0.067	0.000	0.000	0.000	0.000
225	A	225	PHE	0	-0.035	-0.012	17.751	0.040	0.040	0.000	0.000	0.000	0.000
226	A	226	SER	0	0.004	-0.038	21.049	-0.014	-0.014	0.000	0.000	0.000	0.000
227	A	227	THR	0	0.000	-0.022	23.006	0.014	0.014	0.000	0.000	0.000	0.000
228	A	228	ASP	-1	-0.709	-0.825	25.533	-0.121	-0.121	0.000	0.000	0.000	0.000
229	A	229	PRO	0	-0.049	-0.022	27.893	0.005	0.005	0.000	0.000	0.000	0.000
230	A	230	LEU	0	-0.016	0.001	30.922	0.007	0.007	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.708	-0.813	27.029	-0.132	-0.132	0.000	0.000	0.000	0.000
232	A	232	THR	0	-0.050	-0.043	29.553	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	233	LYS	1	0.898	0.954	30.813	0.082	0.082	0.000	0.000	0.000	0.000
234	A	234	HIS	0	-0.006	0.003	30.566	0.010	0.010	0.000	0.000	0.000	0.000
235	A	235	ASN	0	-0.056	-0.026	31.054	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.889	0.960	28.232	0.087	0.087	0.000	0.000	0.000	0.000
237	A	237	ILE	0	0.039	0.018	23.296	0.003	0.003	0.000	0.000	0.000	0.000
238	A	238	THR	0	0.028	0.028	27.485	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	239	ARG	1	0.837	0.864	24.521	0.169	0.169	0.000	0.000	0.000	0.000
240	A	240	ASP	-1	-0.954	-0.963	24.068	-0.171	-0.171	0.000	0.000	0.000	0.000
241	A	241	ILE	0	0.026	0.013	24.961	-0.010	-0.010	0.000	0.000	0.000	0.000
242	A	242	PHE	0	0.002	0.015	17.217	0.001	0.001	0.000	0.000	0.000	0.000
243	A	243	ILE	0	0.034	0.021	20.312	-0.023	-0.023	0.000	0.000	0.000	0.000
244	A	244	GLY	0	0.023	0.029	20.586	-0.017	-0.017	0.000	0.000	0.000	0.000
245	A	245	GLY	0	0.029	-0.008	21.288	0.000	0.000	0.000	0.000	0.000	0.000
246	A	246	CYS	0	-0.030	-0.017	16.391	-0.011	-0.011	0.000	0.000	0.000	0.000
247	A	247	THR	0	-0.020	-0.021	16.769	-0.034	-0.034	0.000	0.000	0.000	0.000
248	A	248	ARG	1	0.751	0.836	18.660	0.121	0.121	0.000	0.000	0.000	0.000
249	A	249	LEU	0	-0.002	0.011	15.299	0.021	0.021	0.000	0.000	0.000	0.000
250	A	250	VAL	0	0.021	0.018	13.148	0.002	0.002	0.000	0.000	0.000	0.000
251	A	251	GLN	0	-0.046	-0.030	15.160	0.021	0.021	0.000	0.000	0.000	0.000
252	A	252	THR	0	-0.057	-0.029	17.011	0.035	0.035	0.000	0.000	0.000	0.000
253	A	253	PHE	0	-0.038	-0.019	12.053	0.050	0.050	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.040	-0.019	12.161	0.040	0.040	0.000	0.000	0.000	0.000
255	A	255	LEU	0	-0.010	-0.005	11.659	0.048	0.048	0.000	0.000	0.000	0.000
256	A	256	PRO	0	0.003	0.013	7.079	-0.138	-0.138	0.000	0.000	0.000	0.000
257	A	257	GLY	0	0.045	0.021	6.751	-0.586	-0.586	0.000	0.000	0.000	0.000
258	A	258	VAL	0	-0.062	-0.028	9.297	0.205	0.205	0.000	0.000	0.000	0.000
259	A	259	PHE	0	-0.019	0.006	12.214	-0.074	-0.074	0.000	0.000	0.000	0.000
260	A	260	PHE	0	0.026	0.005	14.845	0.052	0.052	0.000	0.000	0.000	0.000
261	A	261	TRP	0	-0.028	-0.007	18.169	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	262	ASN	0	0.045	-0.019	20.890	0.012	0.012	0.000	0.000	0.000	0.000
263	A	263	ALA	0	0.031	0.024	20.292	0.009	0.009	0.000	0.000	0.000	0.000
264	A	264	ASN	0	-0.014	-0.002	22.057	0.001	0.001	0.000	0.000	0.000	0.000
265	A	265	ASP	-1	-0.797	-0.861	25.310	-0.137	-0.137	0.000	0.000	0.000	0.000
266	A	266	SER	0	-0.050	-0.046	21.631	0.016	0.016	0.000	0.000	0.000	0.000
267	A	267	VAL	0	0.007	0.018	24.538	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	268	ILE	0	-0.022	-0.006	26.264	0.010	0.010	0.000	0.000	0.000	0.000
269	A	269	PRO	0	-0.036	-0.013	29.290	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	270	LYS	1	0.843	0.917	28.398	0.158	0.158	0.000	0.000	0.000	0.000
271	A	271	ARG	1	0.896	0.947	31.639	0.132	0.132	0.000	0.000	0.000	0.000
272	A	272	ASP	-1	-0.847	-0.926	33.165	-0.112	-0.112	0.000	0.000	0.000	0.000
273	A	273	GLY	0	-0.014	-0.003	33.524	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	274	ASP	-1	-0.814	-0.871	28.981	-0.169	-0.169	0.000	0.000	0.000	0.000
275	A	275	LYS	1	0.945	0.975	23.798	0.230	0.230	0.000	0.000	0.000	0.000
276	A	276	PRO	0	0.048	0.011	25.407	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	277	PHE	0	0.031	0.012	20.538	-0.014	-0.014	0.000	0.000	0.000	0.000
278	A	278	ILE	0	-0.046	-0.009	21.414	-0.025	-0.025	0.000	0.000	0.000	0.000
279	A	279	VAL	0	-0.021	0.000	20.896	-0.006	-0.006	0.000	0.000	0.000	0.000
280	A	280	GLU	-1	-0.720	-0.818	17.601	-0.322	-0.322	0.000	0.000	0.000	0.000
281	A	281	LEU	0	0.008	0.001	16.991	-0.050	-0.050	0.000	0.000	0.000	0.000
282	A	282	THR	0	-0.044	-0.032	18.250	-0.014	-0.014	0.000	0.000	0.000	0.000
283	A	283	LEU	0	-0.010	-0.018	14.936	-0.006	-0.006	0.000	0.000	0.000	0.000
284	A	284	GLN	0	-0.007	-0.008	13.270	-0.061	-0.061	0.000	0.000	0.000	0.000
285	A	285	GLN	0	-0.058	-0.024	14.350	-0.024	-0.024	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.047	-0.020	14.968	-0.010	-0.010	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.000	-0.005	10.244	0.011	0.011	0.000	0.000	0.000	0.000
288	A	288	ALA	0	-0.012	0.014	11.062	-0.166	-0.166	0.000	0.000	0.000	0.000
289	A	289	ALA	0	-0.069	-0.026	12.812	0.061	0.061	0.000	0.000	0.000	0.000

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