FMO DATABASE

FMODB ID: VQNZ1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4376603.400511
FMO2-HF: Nuclear repulsion	4263152.421693
FMO2-HF: Total energy	-113450.978818
FMO2-MP2: Total energy	-113790.518688

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.
-8.879	-5.272	0.362	-1.377	-2.591	-0.003

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 : 0.008 / q_NPA : -0.010

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	-0.035	-0.013	3.383	-3.196	-1.436	-0.014	-0.572	-1.174	0.006
4	A	4	ILE	0	0.002	0.007	4.323	-0.047	0.106	-0.001	-0.014	-0.138	0.000
5	A	5	PHE	0	0.004	0.000	7.320	0.329	0.329	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.782	0.868	10.513	0.598	0.598	0.000	0.000	0.000	0.000
7	A	7	GLH	0	-0.013	-0.030	12.775	0.043	0.043	0.000	0.000	0.000	0.000
8	A	8	TYR	0	-0.003	-0.015	16.292	0.007	0.007	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.040	-0.029	19.172	0.010	0.010	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.055	0.031	21.477	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.003	0.007	23.086	0.012	0.012	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.739	0.849	25.792	0.146	0.146	0.000	0.000	0.000	0.000
13	A	13	PRO	0	0.067	0.031	28.904	0.001	0.001	0.000	0.000	0.000	0.000
14	A	14	ASN	0	-0.016	-0.009	30.912	0.004	0.004	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.055	-0.017	29.896	0.006	0.006	0.000	0.000	0.000	0.000
16	A	16	THR	0	0.040	0.013	31.517	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.098	-0.056	28.648	0.001	0.001	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.005	0.010	23.964	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	19	HIS	0	0.015	0.002	27.877	0.003	0.003	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.759	-0.873	24.163	-0.138	-0.138	0.000	0.000	0.000	0.000
21	A	21	PHE	0	-0.010	-0.012	19.329	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	22	PRO	0	0.011	0.016	20.452	0.006	0.006	0.000	0.000	0.000	0.000
23	A	23	THR	0	0.051	0.011	18.963	-0.018	-0.018	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.937	-0.969	18.645	-0.201	-0.201	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.026	-0.011	16.887	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.044	0.010	13.689	-0.056	-0.056	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.010	-0.006	11.097	0.040	0.040	0.000	0.000	0.000	0.000
28	A	28	THR	0	0.017	-0.014	8.979	-0.092	-0.092	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.925	-0.936	7.922	-0.152	-0.152	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.035	-0.045	7.505	0.106	0.106	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.058	-0.023	6.801	-0.140	-0.140	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.823	-0.882	2.810	-5.194	-3.500	0.377	-0.791	-1.279	-0.009
33	A	33	PHE	0	-0.007	-0.020	5.844	0.064	0.064	0.000	0.000	0.000	0.000
34	A	34	HIS	0	-0.009	-0.025	6.491	0.274	0.274	0.000	0.000	0.000	0.000
35	A	35	TYR	0	0.027	-0.006	11.203	0.033	0.033	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.051	-0.029	14.490	0.001	0.001	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.021	-0.012	16.730	0.017	0.017	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.091	0.034	19.999	0.005	0.005	0.000	0.000	0.000	0.000
39	A	39	PHE	0	-0.067	-0.023	22.826	0.001	0.001	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.071	0.082	24.751	0.008	0.008	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.023	-0.037	26.376	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.754	-0.846	29.553	-0.065	-0.065	0.000	0.000	0.000	0.000
43	A	43	SER	0	0.052	0.040	32.027	0.001	0.001	0.000	0.000	0.000	0.000
44	A	44	TYR	0	-0.063	-0.061	32.625	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	TYR	0	-0.010	-0.002	38.001	0.001	0.001	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.927	-0.974	41.471	-0.036	-0.036	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.051	-0.027	43.128	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.005	0.002	40.280	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.783	0.892	38.121	0.039	0.039	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.043	0.035	34.755	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	THR	0	0.026	-0.007	35.723	0.003	0.003	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.010	0.015	31.593	0.004	0.004	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.061	-0.042	31.085	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	PHE	0	-0.036	-0.040	27.454	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.903	-0.951	30.166	-0.063	-0.063	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.836	-0.900	26.732	-0.099	-0.099	0.000	0.000	0.000	0.000
57	A	57	SER	0	-0.060	-0.058	28.016	0.005	0.005	0.000	0.000	0.000	0.000
58	A	58	TRP	0	-0.015	-0.004	23.719	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.839	-0.923	27.868	-0.095	-0.095	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.021	-0.012	28.139	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.934	-0.956	29.189	-0.079	-0.079	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.073	-0.036	27.909	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	63	PHE	0	-0.024	-0.028	23.401	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.056	0.042	24.185	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	65	PRO	0	0.012	-0.006	24.403	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.799	-0.886	24.454	-0.090	-0.090	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.771	0.889	24.531	0.124	0.124	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.006	0.003	19.030	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.865	0.920	20.040	0.070	0.070	0.000	0.000	0.000	0.000
70	A	70	ASN	0	-0.082	-0.053	20.938	0.001	0.001	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.013	0.000	16.743	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.839	0.910	12.805	0.312	0.312	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.786	0.877	16.675	0.084	0.084	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.872	0.947	18.632	0.170	0.170	0.000	0.000	0.000	0.000
75	A	75	HIS	0	0.007	-0.004	14.244	0.020	0.020	0.000	0.000	0.000	0.000
76	A	76	PRO	0	0.039	0.023	13.002	-0.042	-0.042	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.940	-0.957	8.275	-0.320	-0.320	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.019	0.011	8.966	-0.160	-0.160	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.843	0.936	6.612	0.765	0.765	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.019	0.005	11.171	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.024	0.011	12.761	0.020	0.020	0.000	0.000	0.000	0.000
82	A	82	ILE	0	0.036	0.006	15.624	0.006	0.006	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.061	-0.045	19.191	0.008	0.008	0.000	0.000	0.000	0.000
84	A	84	ILE	0	-0.017	-0.014	20.711	0.015	0.015	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.001	-0.005	23.969	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.029	0.010	26.430	0.008	0.008	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.787	0.845	25.799	0.147	0.147	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.009	0.020	29.065	0.004	0.004	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.002	-0.011	32.827	0.001	0.001	0.000	0.000	0.000	0.000
90	A	90	ASN	0	-0.038	-0.031	34.857	0.002	0.002	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.004	0.013	31.033	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	PRO	0	-0.002	0.018	31.349	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.014	0.019	29.189	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.857	-0.944	31.717	-0.043	-0.043	0.000	0.000	0.000	0.000
95	A	95	PRO	0	0.035	0.036	33.133	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.001	0.000	35.390	0.003	0.003	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.903	-0.967	37.534	-0.027	-0.027	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.903	-0.978	35.156	-0.030	-0.030	0.000	0.000	0.000	0.000
99	A	99	ASN	0	-0.053	-0.030	34.395	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.022	0.024	35.773	0.002	0.002	0.000	0.000	0.000	0.000
101	A	101	TRP	0	-0.078	-0.035	27.319	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.049	0.015	28.067	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	103	SER	0	0.009	0.009	29.530	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	104	ASN	0	-0.026	-0.017	31.282	0.001	0.001	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.049	0.057	27.598	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.870	0.913	26.197	0.026	0.026	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.915	-0.957	26.887	-0.036	-0.036	0.000	0.000	0.000	0.000
108	A	108	SER	0	0.009	0.003	29.321	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.006	-0.004	23.690	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.765	0.857	24.394	0.023	0.023	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.004	-0.004	25.463	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.053	-0.015	24.458	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	113	ILE	0	0.009	-0.003	20.440	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	114	GLN	0	0.024	0.015	22.714	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.824	0.909	24.965	0.086	0.086	0.000	0.000	0.000	0.000
116	A	116	TYR	0	-0.046	-0.024	21.243	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	117	SER	0	0.003	-0.002	21.334	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.778	-0.888	21.509	-0.090	-0.090	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.921	-0.948	22.874	-0.056	-0.056	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.042	-0.027	19.339	0.005	0.005	0.000	0.000	0.000	0.000
121	A	121	GLY	0	-0.002	0.011	19.478	0.003	0.003	0.000	0.000	0.000	0.000
122	A	122	ASN	0	-0.046	-0.040	18.711	-0.021	-0.021	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.007	-0.004	17.126	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.037	-0.008	16.420	-0.038	-0.038	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.766	-0.873	11.234	-0.385	-0.385	0.000	0.000	0.000	0.000
126	A	126	GLY	0	-0.009	-0.030	12.502	-0.012	-0.012	0.000	0.000	0.000	0.000
127	A	127	ILE	0	-0.027	0.006	14.541	0.013	0.013	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.709	-0.805	16.123	-0.288	-0.288	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.048	-0.030	17.965	0.025	0.025	0.000	0.000	0.000	0.000
130	A	130	HIS	0	0.025	-0.002	20.888	0.007	0.007	0.000	0.000	0.000	0.000
131	A	131	TYR	0	0.037	0.002	23.024	0.005	0.005	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.859	-0.908	26.520	-0.122	-0.122	0.000	0.000	0.000	0.000
133	A	133	HIS	0	-0.023	-0.009	28.143	0.011	0.011	0.000	0.000	0.000	0.000
134	A	134	ILE	0	0.034	0.024	26.880	0.004	0.004	0.000	0.000	0.000	0.000
135	A	135	ARG	1	0.877	0.930	31.508	0.054	0.054	0.000	0.000	0.000	0.000
136	A	136	SER	0	-0.055	-0.037	33.386	0.002	0.002	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.816	-0.910	30.351	-0.052	-0.052	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.820	-0.891	30.229	-0.030	-0.030	0.000	0.000	0.000	0.000
139	A	139	PRO	0	0.064	0.061	32.638	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.030	0.018	24.650	0.001	0.001	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.018	0.005	26.424	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	142	THR	0	-0.046	-0.042	26.504	0.004	0.004	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.002	-0.002	27.929	0.002	0.002	0.000	0.000	0.000	0.000
144	A	144	MET	0	0.031	0.032	23.027	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.027	0.002	23.114	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	146	GLN	0	-0.036	-0.017	23.429	0.004	0.004	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.022	0.028	23.518	0.005	0.005	0.000	0.000	0.000	0.000
148	A	148	ILE	0	0.000	0.002	18.235	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.057	-0.048	20.168	0.007	0.007	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.798	-0.899	21.721	0.006	0.006	0.000	0.000	0.000	0.000
151	A	151	LEU	0	0.008	0.001	20.141	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.813	0.907	13.083	0.042	0.042	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.781	0.885	18.459	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.847	-0.897	21.192	-0.019	-0.019	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.881	-0.943	20.556	0.028	0.028	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.913	-0.920	21.240	-0.020	-0.020	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.126	-0.069	19.456	-0.016	-0.016	0.000	0.000	0.000	0.000
158	A	158	ASN	0	0.027	0.020	14.552	0.022	0.022	0.000	0.000	0.000	0.000
159	A	159	ILE	0	0.024	0.019	14.510	-0.045	-0.045	0.000	0.000	0.000	0.000
160	A	160	ASN	0	-0.005	-0.011	9.975	0.080	0.080	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.068	-0.027	8.319	0.011	0.011	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.002	-0.004	11.013	0.012	0.012	0.000	0.000	0.000	0.000
163	A	163	SER	0	-0.022	-0.022	13.258	-0.035	-0.035	0.000	0.000	0.000	0.000
164	A	164	ILE	0	-0.037	-0.011	15.141	0.038	0.038	0.000	0.000	0.000	0.000
165	A	165	ALA	0	0.046	0.033	17.464	-0.031	-0.031	0.000	0.000	0.000	0.000
166	A	166	PRO	0	-0.025	0.010	19.093	0.018	0.018	0.000	0.000	0.000	0.000
167	A	167	SER	0	0.028	-0.005	22.027	-0.018	-0.018	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.814	-0.907	24.796	-0.089	-0.089	0.000	0.000	0.000	0.000
169	A	169	ASN	0	-0.048	-0.039	27.013	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	ASN	0	0.003	0.005	25.693	0.003	0.003	0.000	0.000	0.000	0.000
171	A	171	SER	0	0.058	0.030	24.113	0.001	0.001	0.000	0.000	0.000	0.000
172	A	172	SER	0	0.048	0.030	25.092	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	HIS	1	0.863	0.903	27.261	0.072	0.072	0.000	0.000	0.000	0.000
174	A	174	TYR	0	0.037	0.005	21.916	0.004	0.004	0.000	0.000	0.000	0.000
175	A	175	GLN	0	-0.028	0.002	22.491	0.011	0.011	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.836	0.933	23.645	0.039	0.039	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.013	-0.008	21.715	0.010	0.010	0.000	0.000	0.000	0.000
178	A	178	TYR	0	0.022	0.018	15.537	0.008	0.008	0.000	0.000	0.000	0.000
179	A	179	ASN	0	-0.058	-0.061	20.247	0.024	0.024	0.000	0.000	0.000	0.000
180	A	180	ALA	0	-0.031	0.005	22.538	0.015	0.015	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.849	0.917	19.784	0.012	0.012	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.972	1.010	17.559	-0.079	-0.079	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.916	-0.971	15.444	0.105	0.105	0.000	0.000	0.000	0.000
184	A	184	TYR	0	-0.074	-0.049	14.500	0.026	0.026	0.000	0.000	0.000	0.000
185	A	185	ILE	0	0.007	0.024	14.582	-0.031	-0.031	0.000	0.000	0.000	0.000
186	A	186	ASN	0	-0.002	-0.003	8.717	0.022	0.022	0.000	0.000	0.000	0.000
187	A	187	TRP	0	0.017	0.006	5.563	0.030	0.030	0.000	0.000	0.000	0.000
188	A	188	VAL	0	-0.013	-0.002	12.101	0.054	0.054	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.772	-0.891	13.698	-0.517	-0.517	0.000	0.000	0.000	0.000
190	A	190	TYR	0	-0.011	-0.022	16.208	0.041	0.041	0.000	0.000	0.000	0.000
191	A	191	GLN	0	0.035	0.019	19.146	-0.017	-0.017	0.000	0.000	0.000	0.000
192	A	192	PHE	0	0.049	0.009	19.158	0.024	0.024	0.000	0.000	0.000	0.000
193	A	193	SER	0	-0.044	-0.029	23.259	0.011	0.011	0.000	0.000	0.000	0.000
194	A	194	ASN	0	-0.032	-0.027	25.498	0.011	0.011	0.000	0.000	0.000	0.000
195	A	195	GLN	0	0.007	0.037	25.715	0.003	0.003	0.000	0.000	0.000	0.000
196	A	196	GLN	0	0.024	0.001	28.306	0.003	0.003	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.908	0.961	31.564	0.084	0.084	0.000	0.000	0.000	0.000
198	A	198	PRO	0	0.020	-0.005	30.779	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	199	VAL	0	-0.019	0.008	25.637	0.005	0.005	0.000	0.000	0.000	0.000
200	A	200	SER	0	-0.017	-0.030	29.014	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.024	0.018	29.364	0.002	0.002	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.779	-0.884	24.666	-0.127	-0.127	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.830	-0.901	24.710	-0.103	-0.103	0.000	0.000	0.000	0.000
204	A	204	ALA	0	-0.024	-0.018	26.200	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	205	PHE	0	-0.001	0.001	19.055	0.003	0.003	0.000	0.000	0.000	0.000
206	A	206	VAL	0	0.017	0.004	21.021	-0.010	-0.010	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.971	-0.969	21.953	-0.082	-0.082	0.000	0.000	0.000	0.000
208	A	208	ILE	0	-0.010	-0.009	22.570	0.004	0.004	0.000	0.000	0.000	0.000
209	A	209	PHE	0	0.020	0.018	13.985	0.011	0.011	0.000	0.000	0.000	0.000
210	A	210	LYS	1	0.867	0.926	16.662	0.156	0.156	0.000	0.000	0.000	0.000
211	A	211	SER	0	-0.072	-0.040	20.693	0.014	0.014	0.000	0.000	0.000	0.000
212	A	212	LEU	0	0.081	0.042	19.152	0.008	0.008	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.819	-0.915	14.703	-0.165	-0.165	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.781	0.891	18.074	0.074	0.074	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.853	-0.909	21.286	-0.067	-0.067	0.000	0.000	0.000	0.000
216	A	216	TYR	0	-0.069	-0.042	17.314	0.003	0.003	0.000	0.000	0.000	0.000
217	A	217	HIS	0	-0.024	-0.032	13.516	0.055	0.055	0.000	0.000	0.000	0.000
218	A	218	PRO	0	-0.029	-0.017	14.503	-0.042	-0.042	0.000	0.000	0.000	0.000
219	A	219	HIS	0	0.016	0.007	9.350	0.005	0.005	0.000	0.000	0.000	0.000
220	A	220	LYS	1	0.873	0.946	9.471	-0.074	-0.074	0.000	0.000	0.000	0.000
221	A	221	VAL	0	-0.015	0.003	11.469	-0.028	-0.028	0.000	0.000	0.000	0.000
222	A	222	LEU	0	-0.013	0.013	9.263	-0.047	-0.047	0.000	0.000	0.000	0.000
223	A	223	PRO	0	-0.022	-0.021	13.354	0.058	0.058	0.000	0.000	0.000	0.000
224	A	224	GLY	0	0.036	0.018	16.104	-0.049	-0.049	0.000	0.000	0.000	0.000
225	A	225	PHE	0	-0.035	-0.025	18.533	0.036	0.036	0.000	0.000	0.000	0.000
226	A	226	SER	0	0.006	-0.040	21.489	-0.015	-0.015	0.000	0.000	0.000	0.000
227	A	227	THR	0	-0.017	-0.021	23.522	0.014	0.014	0.000	0.000	0.000	0.000
228	A	228	ASP	-1	-0.727	-0.840	25.987	-0.124	-0.124	0.000	0.000	0.000	0.000
229	A	229	PRO	0	-0.006	-0.012	28.272	0.004	0.004	0.000	0.000	0.000	0.000
230	A	230	LEU	0	-0.045	-0.020	31.448	0.007	0.007	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.712	-0.808	27.410	-0.142	-0.142	0.000	0.000	0.000	0.000
232	A	232	THR	0	-0.067	-0.043	29.903	0.002	0.002	0.000	0.000	0.000	0.000
233	A	233	LYS	1	0.919	0.962	31.325	0.084	0.084	0.000	0.000	0.000	0.000
234	A	234	HIS	0	0.013	0.016	31.406	0.010	0.010	0.000	0.000	0.000	0.000
235	A	235	ASN	0	-0.065	-0.029	31.874	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.883	0.955	28.954	0.100	0.100	0.000	0.000	0.000	0.000
237	A	237	ILE	0	0.048	0.018	23.954	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	THR	0	0.029	0.027	28.191	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	239	ARG	1	0.832	0.856	25.200	0.141	0.141	0.000	0.000	0.000	0.000
240	A	240	ASP	-1	-0.951	-0.965	24.912	-0.142	-0.142	0.000	0.000	0.000	0.000
241	A	241	ILE	0	0.021	0.010	25.667	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	242	PHE	0	0.005	0.016	17.852	0.003	0.003	0.000	0.000	0.000	0.000
243	A	243	ILE	0	0.029	0.014	21.047	-0.020	-0.020	0.000	0.000	0.000	0.000
244	A	244	GLY	0	0.034	0.030	21.293	-0.013	-0.013	0.000	0.000	0.000	0.000
245	A	245	GLY	0	0.027	-0.004	22.004	0.003	0.003	0.000	0.000	0.000	0.000
246	A	246	CYS	0	-0.033	-0.027	17.075	-0.015	-0.015	0.000	0.000	0.000	0.000
247	A	247	THR	0	-0.034	-0.025	17.392	-0.025	-0.025	0.000	0.000	0.000	0.000
248	A	248	ARG	1	0.791	0.871	19.136	0.117	0.117	0.000	0.000	0.000	0.000
249	A	249	LEU	0	-0.019	-0.008	15.739	0.014	0.014	0.000	0.000	0.000	0.000
250	A	250	VAL	0	0.023	0.018	13.595	-0.008	-0.008	0.000	0.000	0.000	0.000
251	A	251	GLN	0	-0.022	-0.004	15.570	0.014	0.014	0.000	0.000	0.000	0.000
252	A	252	THR	0	-0.065	-0.024	17.399	0.025	0.025	0.000	0.000	0.000	0.000
253	A	253	PHE	0	-0.041	-0.024	12.247	0.036	0.036	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.042	-0.027	12.517	0.019	0.019	0.000	0.000	0.000	0.000
255	A	255	LEU	0	-0.035	-0.006	12.198	0.031	0.031	0.000	0.000	0.000	0.000
256	A	256	PRO	0	0.012	0.010	7.682	-0.083	-0.083	0.000	0.000	0.000	0.000
257	A	257	GLY	0	0.067	0.028	7.397	-0.474	-0.474	0.000	0.000	0.000	0.000
258	A	258	VAL	0	-0.072	-0.036	9.962	0.175	0.175	0.000	0.000	0.000	0.000
259	A	259	PHE	0	0.003	0.027	12.800	-0.060	-0.060	0.000	0.000	0.000	0.000
260	A	260	PHE	0	0.008	-0.009	15.248	0.056	0.056	0.000	0.000	0.000	0.000
261	A	261	TRP	0	0.053	0.035	18.526	-0.006	-0.006	0.000	0.000	0.000	0.000
262	A	262	ASN	0	-0.093	-0.103	21.528	0.018	0.018	0.000	0.000	0.000	0.000
263	A	263	ALA	0	0.094	0.064	20.575	0.009	0.009	0.000	0.000	0.000	0.000
264	A	264	ASN	0	-0.042	-0.033	22.349	0.003	0.003	0.000	0.000	0.000	0.000
265	A	265	ASP	-1	-0.781	-0.868	25.790	-0.134	-0.134	0.000	0.000	0.000	0.000
266	A	266	SER	0	-0.063	-0.036	22.241	0.015	0.015	0.000	0.000	0.000	0.000
267	A	267	VAL	0	0.009	0.018	24.812	0.001	0.001	0.000	0.000	0.000	0.000
268	A	268	ILE	0	-0.020	-0.013	26.769	0.010	0.010	0.000	0.000	0.000	0.000
269	A	269	PRO	0	-0.022	0.001	29.883	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	270	LYS	1	0.837	0.905	29.084	0.144	0.144	0.000	0.000	0.000	0.000
271	A	271	ARG	1	0.899	0.953	32.208	0.112	0.112	0.000	0.000	0.000	0.000
272	A	272	ASP	-1	-0.887	-0.948	33.449	-0.090	-0.090	0.000	0.000	0.000	0.000
273	A	273	GLY	0	0.036	0.019	34.018	0.001	0.001	0.000	0.000	0.000	0.000
274	A	274	ASP	-1	-0.839	-0.873	29.416	-0.137	-0.137	0.000	0.000	0.000	0.000
275	A	275	LYS	1	0.950	0.982	24.182	0.167	0.167	0.000	0.000	0.000	0.000
276	A	276	PRO	0	0.073	0.025	25.877	-0.006	-0.006	0.000	0.000	0.000	0.000
277	A	277	PHE	0	0.002	-0.005	21.103	-0.009	-0.009	0.000	0.000	0.000	0.000
278	A	278	ILE	0	-0.043	-0.003	21.891	-0.018	-0.018	0.000	0.000	0.000	0.000
279	A	279	VAL	0	-0.021	-0.013	21.262	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	280	GLU	-1	-0.719	-0.816	17.933	-0.278	-0.278	0.000	0.000	0.000	0.000
281	A	281	LEU	0	0.006	-0.004	17.399	-0.037	-0.037	0.000	0.000	0.000	0.000
282	A	282	THR	0	-0.036	-0.024	18.299	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	283	LEU	0	-0.010	-0.022	15.526	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	284	GLN	0	-0.033	-0.020	13.703	-0.032	-0.032	0.000	0.000	0.000	0.000
285	A	285	GLN	0	-0.062	-0.029	13.840	-0.014	-0.014	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.046	-0.028	15.293	0.003	0.003	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.007	-0.001	10.672	0.000	0.000	0.000	0.000	0.000	0.000
288	A	288	ALA	0	-0.009	0.032	10.976	-0.079	-0.079	0.000	0.000	0.000	0.000
289	A	289	ALA	0	-0.047	-0.029	12.016	0.032	0.032	0.000	0.000	0.000	0.000

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