FMO DATABASE

FMODB ID: 6NY3Z

Calculation Name: 5NOA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5NOA

Chain ID: A

ChEMBL ID:

UniProt ID: Q8A1H4

Base Structure: X-ray

Registration Date: 2023-06-21

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	354
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6311356.833717
FMO2-HF: Nuclear repulsion	6168281.807689
FMO2-HF: Total energy	-143075.026029
FMO2-MP2: Total energy	-143495.124153

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:28:SER)

Summations of interaction energy for fragment #1(A:28:SER)

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.
-11.483	-6.033	4.341	-4.012	-5.779	0.022

Interaction energy analysis for fragmet #1(A:28:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.036 / q_NPA : 0.017

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	30	SER	0	0.024	0.011	3.042	0.092	2.791	0.095	-1.269	-1.525	0.005
4	A	31	ALA	0	0.018	0.011	2.241	-6.514	-5.262	4.214	-2.252	-3.214	0.017
5	A	32	GLU	-1	-0.888	-0.937	3.552	-8.013	-6.849	0.032	-0.436	-0.759	0.000
6	A	33	VAL	0	-0.051	-0.026	5.540	0.666	0.666	0.000	0.000	0.000	0.000
7	A	34	VAL	0	0.025	0.003	6.833	0.041	0.041	0.000	0.000	0.000	0.000
8	A	35	ASP	-1	-0.899	-0.943	7.232	-1.095	-1.095	0.000	0.000	0.000	0.000
9	A	36	ILE	0	-0.078	-0.044	9.459	0.156	0.156	0.000	0.000	0.000	0.000
10	A	37	ILE	0	0.000	-0.004	10.992	0.082	0.082	0.000	0.000	0.000	0.000
11	A	38	HIS	0	0.049	0.038	10.761	0.010	0.010	0.000	0.000	0.000	0.000
12	A	39	LYS	1	0.815	0.936	13.677	0.552	0.552	0.000	0.000	0.000	0.000
13	A	40	VAL	0	-0.004	-0.004	15.467	0.037	0.037	0.000	0.000	0.000	0.000
14	A	41	ASN	0	0.002	0.010	17.079	0.019	0.019	0.000	0.000	0.000	0.000
15	A	42	GLY	0	0.038	0.028	17.926	0.023	0.023	0.000	0.000	0.000	0.000
16	A	43	TYR	0	-0.019	0.006	19.510	0.028	0.028	0.000	0.000	0.000	0.000
17	A	44	TRP	0	0.033	0.013	21.468	0.011	0.011	0.000	0.000	0.000	0.000
18	A	45	GLN	0	-0.017	-0.022	21.802	0.012	0.012	0.000	0.000	0.000	0.000
19	A	46	THR	0	-0.030	-0.019	22.757	0.011	0.011	0.000	0.000	0.000	0.000
20	A	47	ASN	0	-0.083	-0.048	24.675	0.011	0.011	0.000	0.000	0.000	0.000
21	A	48	HIS	1	0.768	0.898	26.778	0.091	0.091	0.000	0.000	0.000	0.000
22	A	49	PRO	0	0.075	0.052	28.971	0.006	0.006	0.000	0.000	0.000	0.000
23	A	50	GLU	-1	-0.942	-0.955	30.093	-0.028	-0.028	0.000	0.000	0.000	0.000
24	A	51	HIS	0	-0.003	0.002	28.608	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	52	GLY	0	0.038	0.012	33.172	0.000	0.000	0.000	0.000	0.000	0.000
26	A	53	ARG	1	0.841	0.904	35.109	0.036	0.036	0.000	0.000	0.000	0.000
27	A	54	SER	0	0.065	0.020	34.741	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	55	PHE	0	-0.008	-0.006	34.969	0.002	0.002	0.000	0.000	0.000	0.000
29	A	56	TRP	0	0.110	0.044	31.222	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	57	ASP	-1	-0.852	-0.901	31.521	-0.047	-0.047	0.000	0.000	0.000	0.000
31	A	58	ASN	0	-0.011	-0.014	29.935	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	59	ALA	0	-0.015	-0.011	29.179	0.002	0.002	0.000	0.000	0.000	0.000
33	A	60	ALA	0	0.011	0.006	27.888	0.005	0.005	0.000	0.000	0.000	0.000
34	A	61	TYR	0	-0.026	-0.020	22.164	0.008	0.008	0.000	0.000	0.000	0.000
35	A	62	HIS	1	0.855	0.925	24.187	0.014	0.014	0.000	0.000	0.000	0.000
36	A	63	THR	0	-0.025	-0.003	24.519	0.010	0.010	0.000	0.000	0.000	0.000
37	A	64	GLY	0	0.032	0.022	21.120	0.013	0.013	0.000	0.000	0.000	0.000
38	A	65	ASN	0	-0.044	-0.038	19.826	0.004	0.004	0.000	0.000	0.000	0.000
39	A	66	MET	0	-0.003	0.013	20.256	0.012	0.012	0.000	0.000	0.000	0.000
40	A	67	GLU	-1	-0.842	-0.908	17.641	0.127	0.127	0.000	0.000	0.000	0.000
41	A	68	ALA	0	0.078	0.021	15.828	0.038	0.038	0.000	0.000	0.000	0.000
42	A	69	TYR	0	-0.046	-0.002	15.873	0.041	0.041	0.000	0.000	0.000	0.000
43	A	70	PHE	0	-0.010	-0.014	17.516	0.029	0.029	0.000	0.000	0.000	0.000
44	A	71	LEU	0	-0.058	-0.015	10.813	0.017	0.017	0.000	0.000	0.000	0.000
45	A	72	THR	0	-0.041	-0.043	11.600	0.067	0.067	0.000	0.000	0.000	0.000
46	A	73	ASN	0	-0.045	-0.020	13.635	-0.022	-0.022	0.000	0.000	0.000	0.000
47	A	74	LYS	1	0.933	0.992	15.658	0.011	0.011	0.000	0.000	0.000	0.000
48	A	75	PRO	0	0.050	0.013	17.406	-0.019	-0.019	0.000	0.000	0.000	0.000
49	A	76	GLU	-1	-0.819	-0.935	19.938	0.018	0.018	0.000	0.000	0.000	0.000
50	A	77	TYR	0	-0.070	-0.058	15.474	-0.026	-0.026	0.000	0.000	0.000	0.000
51	A	78	LEU	0	0.032	0.034	21.485	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	79	GLU	-1	-0.812	-0.913	23.795	0.045	0.045	0.000	0.000	0.000	0.000
53	A	80	TYR	0	-0.048	-0.023	24.586	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	81	SER	0	0.012	-0.024	25.385	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	82	LYS	1	0.830	0.928	27.315	-0.066	-0.066	0.000	0.000	0.000	0.000
56	A	83	GLY	0	0.021	0.018	29.441	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	84	TRP	0	-0.050	-0.020	30.228	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	85	ALA	0	0.009	-0.001	31.518	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	86	GLU	-1	-0.827	-0.913	33.301	0.022	0.022	0.000	0.000	0.000	0.000
60	A	87	HIS	0	-0.056	-0.007	34.957	0.000	0.000	0.000	0.000	0.000	0.000
61	A	88	ASN	0	-0.095	-0.078	34.677	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	89	GLU	-1	-0.826	-0.885	37.715	0.002	0.002	0.000	0.000	0.000	0.000
63	A	90	TRP	0	-0.033	-0.018	31.863	0.003	0.003	0.000	0.000	0.000	0.000
64	A	91	LYS	1	0.865	0.920	37.347	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	92	GLY	0	0.035	0.017	37.999	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	93	ALA	0	-0.039	-0.008	39.204	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	94	LYS	1	0.888	0.898	40.923	0.005	0.005	0.000	0.000	0.000	0.000
68	A	95	SER	0	-0.042	0.009	44.998	0.002	0.002	0.000	0.000	0.000	0.000
69	A	96	ASP	-1	-0.800	-0.885	47.867	0.005	0.005	0.000	0.000	0.000	0.000
70	A	97	HIS	0	-0.036	-0.014	50.197	0.002	0.002	0.000	0.000	0.000	0.000
71	A	98	LYS	1	0.907	0.933	48.864	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	99	ALA	0	-0.017	0.003	51.951	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	100	ASN	0	-0.070	-0.041	52.410	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	101	TRP	0	-0.019	-0.003	46.546	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	102	LYS	1	0.805	0.896	48.118	0.010	0.010	0.000	0.000	0.000	0.000
76	A	103	TYR	0	-0.029	-0.050	44.698	0.001	0.001	0.000	0.000	0.000	0.000
77	A	104	SER	0	0.023	0.030	44.714	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	105	TYR	0	-0.007	-0.038	39.799	0.000	0.000	0.000	0.000	0.000	0.000
79	A	106	GLY	0	-0.006	-0.020	43.569	0.000	0.000	0.000	0.000	0.000	0.000
80	A	107	GLU	-1	-0.780	-0.846	41.349	-0.035	-0.035	0.000	0.000	0.000	0.000
81	A	108	SER	0	-0.010	0.008	43.273	0.001	0.001	0.000	0.000	0.000	0.000
82	A	109	ASN	0	0.081	0.010	44.714	0.001	0.001	0.000	0.000	0.000	0.000
83	A	110	ASP	-1	-0.750	-0.866	46.233	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	111	TYR	0	-0.091	-0.014	44.056	0.001	0.001	0.000	0.000	0.000	0.000
85	A	112	VAL	0	-0.002	-0.016	43.199	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	113	LEU	0	0.017	0.006	42.601	0.002	0.002	0.000	0.000	0.000	0.000
87	A	114	PHE	0	0.030	0.034	40.419	0.000	0.000	0.000	0.000	0.000	0.000
88	A	115	GLY	0	0.077	0.027	38.279	0.001	0.001	0.000	0.000	0.000	0.000
89	A	116	ASP	-1	-0.843	-0.938	36.264	-0.027	-0.027	0.000	0.000	0.000	0.000
90	A	117	TYR	0	-0.102	-0.083	36.498	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	118	GLN	0	-0.038	-0.043	36.900	0.003	0.003	0.000	0.000	0.000	0.000
92	A	119	ILE	0	0.032	0.049	29.254	0.004	0.004	0.000	0.000	0.000	0.000
93	A	120	CYS	0	-0.078	-0.017	31.672	0.004	0.004	0.000	0.000	0.000	0.000
94	A	121	PHE	0	0.058	0.012	32.313	0.005	0.005	0.000	0.000	0.000	0.000
95	A	122	GLN	0	-0.061	-0.023	28.459	0.010	0.010	0.000	0.000	0.000	0.000
96	A	123	THR	0	0.000	-0.001	27.535	0.006	0.006	0.000	0.000	0.000	0.000
97	A	124	TYR	0	-0.042	-0.037	29.037	0.006	0.006	0.000	0.000	0.000	0.000
98	A	125	ALA	0	0.023	0.015	30.921	0.005	0.005	0.000	0.000	0.000	0.000
99	A	126	ASP	-1	-0.851	-0.918	25.783	0.072	0.072	0.000	0.000	0.000	0.000
100	A	127	LEU	0	-0.018	-0.018	26.875	0.009	0.009	0.000	0.000	0.000	0.000
101	A	128	TYR	0	-0.006	-0.007	28.883	0.003	0.003	0.000	0.000	0.000	0.000
102	A	129	ASN	0	-0.025	-0.026	27.938	0.002	0.002	0.000	0.000	0.000	0.000
103	A	130	LEU	0	-0.051	-0.014	23.514	0.008	0.008	0.000	0.000	0.000	0.000
104	A	131	GLU	-1	-0.880	-0.931	27.612	0.072	0.072	0.000	0.000	0.000	0.000
105	A	132	PRO	0	0.005	0.012	30.949	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	133	ASP	-1	-0.848	-0.940	33.942	0.040	0.040	0.000	0.000	0.000	0.000
107	A	134	THR	0	-0.006	-0.011	36.969	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	135	HIS	0	-0.005	-0.004	37.138	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	136	LYS	1	0.834	0.942	31.716	-0.056	-0.056	0.000	0.000	0.000	0.000
110	A	137	ILE	0	0.037	0.009	34.756	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	138	ALA	0	-0.025	0.004	37.357	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	139	ARG	1	0.808	0.881	40.010	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	140	ALA	0	0.027	0.003	36.959	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	141	ARG	1	0.844	0.883	38.983	-0.030	-0.030	0.000	0.000	0.000	0.000
115	A	142	GLU	-1	-0.845	-0.883	41.088	0.008	0.008	0.000	0.000	0.000	0.000
116	A	143	VAL	0	-0.013	-0.012	41.605	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	144	MET	0	0.004	0.003	38.560	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	145	GLU	-1	-0.765	-0.824	42.039	0.025	0.025	0.000	0.000	0.000	0.000
119	A	146	TYR	0	0.003	0.008	44.691	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	147	GLN	0	0.055	0.050	41.632	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	148	MET	0	-0.060	0.000	41.972	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	149	SER	0	-0.089	-0.045	45.844	0.000	0.000	0.000	0.000	0.000	0.000
123	A	150	THR	0	-0.045	-0.016	48.304	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	151	PRO	0	0.003	-0.011	49.788	0.001	0.001	0.000	0.000	0.000	0.000
125	A	152	ASN	0	-0.064	-0.016	49.040	0.001	0.001	0.000	0.000	0.000	0.000
126	A	153	ASN	0	0.065	0.008	46.705	0.000	0.000	0.000	0.000	0.000	0.000
127	A	154	ASP	-1	-0.822	-0.888	45.504	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	155	TYR	0	-0.011	-0.032	42.742	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	156	TRP	0	-0.044	-0.022	37.412	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	157	TRP	0	-0.013	-0.015	41.098	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	158	TRP	0	-0.048	-0.025	37.258	0.000	0.000	0.000	0.000	0.000	0.000
132	A	159	ALA	0	0.037	0.014	35.473	0.002	0.002	0.000	0.000	0.000	0.000
133	A	160	ASP	-1	-0.804	-0.919	33.542	-0.044	-0.044	0.000	0.000	0.000	0.000
134	A	161	GLY	0	0.008	0.007	33.683	0.003	0.003	0.000	0.000	0.000	0.000
135	A	162	LEU	0	0.024	0.000	33.946	0.005	0.005	0.000	0.000	0.000	0.000
136	A	163	TYR	0	-0.021	-0.028	25.541	0.007	0.007	0.000	0.000	0.000	0.000
137	A	164	MET	0	-0.077	-0.031	30.925	0.007	0.007	0.000	0.000	0.000	0.000
138	A	165	VAL	0	0.057	0.019	33.031	0.005	0.005	0.000	0.000	0.000	0.000
139	A	166	MET	0	-0.028	0.021	31.752	0.005	0.005	0.000	0.000	0.000	0.000
140	A	167	PRO	0	0.033	0.010	28.793	0.005	0.005	0.000	0.000	0.000	0.000
141	A	168	VAL	0	-0.049	-0.014	30.970	0.007	0.007	0.000	0.000	0.000	0.000
142	A	169	MET	0	-0.018	0.003	33.553	0.004	0.004	0.000	0.000	0.000	0.000
143	A	170	THR	0	0.046	0.020	29.977	0.001	0.001	0.000	0.000	0.000	0.000
144	A	171	LYS	1	0.841	0.915	25.687	-0.057	-0.057	0.000	0.000	0.000	0.000
145	A	172	LEU	0	0.012	-0.001	31.662	0.004	0.004	0.000	0.000	0.000	0.000
146	A	173	TYR	0	0.002	0.032	34.396	0.003	0.003	0.000	0.000	0.000	0.000
147	A	174	ASN	0	-0.027	-0.037	30.514	0.002	0.002	0.000	0.000	0.000	0.000
148	A	175	ILE	0	-0.052	-0.011	32.240	0.004	0.004	0.000	0.000	0.000	0.000
149	A	176	THR	0	-0.042	-0.048	34.984	0.000	0.000	0.000	0.000	0.000	0.000
150	A	177	LYS	1	0.867	0.951	34.064	-0.066	-0.066	0.000	0.000	0.000	0.000
151	A	178	ASN	0	0.020	0.016	38.898	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	179	PRO	0	0.038	0.001	40.617	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	180	LEU	0	0.012	0.008	41.794	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	181	TYR	0	-0.016	-0.051	37.953	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	182	LEU	0	0.014	0.001	35.423	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	183	GLU	-1	-0.819	-0.866	38.993	0.015	0.015	0.000	0.000	0.000	0.000
157	A	184	LYS	1	0.848	0.899	42.162	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	185	LEU	0	-0.024	0.006	34.523	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	186	HIS	1	0.858	0.917	38.802	-0.013	-0.013	0.000	0.000	0.000	0.000
160	A	187	GLU	-1	-0.819	-0.898	40.278	0.002	0.002	0.000	0.000	0.000	0.000
161	A	188	TYR	0	0.007	-0.015	40.537	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	189	LEU	0	0.026	0.006	35.546	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	190	ALA	0	0.007	0.012	39.423	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	191	TYR	0	-0.024	0.002	42.117	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	192	ALA	0	0.042	0.024	39.517	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	193	ASP	-1	-0.824	-0.874	38.234	-0.018	-0.018	0.000	0.000	0.000	0.000
167	A	194	SER	0	-0.061	-0.035	40.592	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	195	ILE	0	-0.061	-0.020	43.693	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	196	MET	0	-0.056	-0.017	39.731	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	197	TYR	0	0.001	0.040	34.972	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	198	ASP	-1	-0.773	-0.866	39.277	-0.035	-0.035	0.000	0.000	0.000	0.000
172	A	199	GLU	-1	-0.818	-0.933	39.414	-0.019	-0.019	0.000	0.000	0.000	0.000
173	A	200	GLU	-1	-0.967	-0.954	40.022	-0.036	-0.036	0.000	0.000	0.000	0.000
174	A	201	ALA	0	-0.048	-0.034	37.952	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	202	GLY	0	0.038	0.039	35.663	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	203	LEU	0	-0.050	-0.032	32.296	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	204	TYR	0	-0.014	-0.035	33.972	0.005	0.005	0.000	0.000	0.000	0.000
178	A	205	TYR	0	-0.065	-0.052	36.653	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	206	ARG	1	0.913	0.959	37.731	0.059	0.059	0.000	0.000	0.000	0.000
180	A	207	ASP	-1	-0.718	-0.861	38.760	-0.034	-0.034	0.000	0.000	0.000	0.000
181	A	208	GLY	0	0.085	0.042	42.090	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	209	LYS	1	0.793	0.884	44.383	0.035	0.035	0.000	0.000	0.000	0.000
183	A	210	TYR	0	-0.070	-0.042	42.284	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	211	VAL	0	0.057	0.047	43.819	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	212	TYR	0	0.051	0.053	44.467	0.000	0.000	0.000	0.000	0.000	0.000
186	A	213	PRO	0	-0.021	-0.024	46.348	0.002	0.002	0.000	0.000	0.000	0.000
187	A	214	LYS	1	0.869	0.934	48.615	0.034	0.034	0.000	0.000	0.000	0.000
188	A	215	HIS	0	-0.095	-0.059	42.975	0.002	0.002	0.000	0.000	0.000	0.000
189	A	216	LYS	1	0.863	0.931	44.866	0.040	0.040	0.000	0.000	0.000	0.000
190	A	217	SER	0	-0.018	-0.032	41.237	0.001	0.001	0.000	0.000	0.000	0.000
191	A	218	VAL	0	0.000	-0.023	42.559	0.002	0.002	0.000	0.000	0.000	0.000
192	A	219	ASN	0	-0.081	-0.047	41.292	0.003	0.003	0.000	0.000	0.000	0.000
193	A	220	GLY	0	-0.028	-0.012	44.576	0.001	0.001	0.000	0.000	0.000	0.000
194	A	221	LYS	1	0.944	0.976	40.093	0.067	0.067	0.000	0.000	0.000	0.000
195	A	222	LYS	1	0.824	0.898	40.365	0.040	0.040	0.000	0.000	0.000	0.000
196	A	223	ASP	-1	-0.839	-0.885	39.405	-0.066	-0.066	0.000	0.000	0.000	0.000
197	A	224	PHE	0	0.041	0.020	35.663	0.003	0.003	0.000	0.000	0.000	0.000
198	A	225	TRP	0	-0.050	-0.049	34.155	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	226	ALA	0	0.056	0.018	29.801	0.003	0.003	0.000	0.000	0.000	0.000
200	A	227	ARG	1	0.854	0.918	29.710	0.085	0.085	0.000	0.000	0.000	0.000
201	A	228	GLY	0	0.003	0.004	30.732	0.005	0.005	0.000	0.000	0.000	0.000
202	A	229	ASP	-1	-0.700	-0.883	30.998	-0.047	-0.047	0.000	0.000	0.000	0.000
203	A	230	GLY	0	-0.030	-0.013	27.620	0.003	0.003	0.000	0.000	0.000	0.000
204	A	231	TRP	0	-0.036	-0.027	27.668	0.005	0.005	0.000	0.000	0.000	0.000
205	A	232	VAL	0	0.029	0.017	29.516	0.009	0.009	0.000	0.000	0.000	0.000
206	A	233	LEU	0	-0.008	0.006	24.947	0.007	0.007	0.000	0.000	0.000	0.000
207	A	234	ALA	0	0.007	-0.008	24.953	0.009	0.009	0.000	0.000	0.000	0.000
208	A	235	GLY	0	0.027	0.005	25.944	0.012	0.012	0.000	0.000	0.000	0.000
209	A	236	LEU	0	0.001	-0.001	28.811	0.009	0.009	0.000	0.000	0.000	0.000
210	A	237	ALA	0	-0.020	0.004	23.460	0.008	0.008	0.000	0.000	0.000	0.000
211	A	238	LYS	1	0.934	0.967	23.152	-0.016	-0.016	0.000	0.000	0.000	0.000
212	A	239	VAL	0	-0.014	-0.001	26.219	0.009	0.009	0.000	0.000	0.000	0.000
213	A	240	LEU	0	-0.044	-0.033	26.691	0.007	0.007	0.000	0.000	0.000	0.000
214	A	241	LYS	1	0.853	0.942	20.253	-0.099	-0.099	0.000	0.000	0.000	0.000
215	A	242	ASP	-1	-0.886	-0.945	25.398	0.085	0.085	0.000	0.000	0.000	0.000
216	A	243	LEU	0	-0.064	-0.010	28.188	0.000	0.000	0.000	0.000	0.000	0.000
217	A	244	PRO	0	0.007	0.002	30.501	0.005	0.005	0.000	0.000	0.000	0.000
218	A	245	GLU	-1	-0.914	-0.974	30.423	0.074	0.074	0.000	0.000	0.000	0.000
219	A	246	THR	0	-0.019	-0.021	32.179	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	247	ASP	-1	-0.862	-0.937	35.162	0.026	0.026	0.000	0.000	0.000	0.000
221	A	248	LYS	1	0.849	0.928	36.967	-0.024	-0.024	0.000	0.000	0.000	0.000
222	A	249	TYR	0	-0.065	-0.075	38.226	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	250	ARG	1	0.938	0.988	28.513	-0.058	-0.058	0.000	0.000	0.000	0.000
224	A	251	GLN	0	-0.043	-0.040	33.305	0.003	0.003	0.000	0.000	0.000	0.000
225	A	252	GLU	-1	-0.808	-0.880	35.073	0.005	0.005	0.000	0.000	0.000	0.000
226	A	253	TYR	0	0.011	0.005	32.579	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	254	ILE	0	-0.014	0.003	29.688	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	255	ASP	-1	-0.830	-0.909	31.161	0.002	0.002	0.000	0.000	0.000	0.000
229	A	256	ARG	1	0.784	0.877	33.443	0.011	0.011	0.000	0.000	0.000	0.000
230	A	257	PHE	0	-0.031	-0.012	24.029	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	258	ARG	1	0.901	0.948	28.741	-0.018	-0.018	0.000	0.000	0.000	0.000
232	A	259	THR	0	-0.016	-0.022	29.909	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	260	LEU	0	-0.014	0.016	29.944	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	261	ALA	0	0.020	0.002	26.116	-0.009	-0.009	0.000	0.000	0.000	0.000
235	A	262	LYS	1	0.861	0.945	27.658	0.037	0.037	0.000	0.000	0.000	0.000
236	A	263	SER	0	0.036	-0.010	29.550	-0.007	-0.007	0.000	0.000	0.000	0.000
237	A	264	VAL	0	0.022	0.017	26.250	-0.007	-0.007	0.000	0.000	0.000	0.000
238	A	265	ALA	0	-0.037	-0.025	25.580	-0.012	-0.012	0.000	0.000	0.000	0.000
239	A	266	ALA	0	-0.066	-0.020	26.887	-0.010	-0.010	0.000	0.000	0.000	0.000
240	A	267	CYS	0	-0.071	-0.026	29.912	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	268	GLN	0	-0.037	0.001	21.806	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	269	GLN	0	0.005	-0.001	27.516	0.003	0.003	0.000	0.000	0.000	0.000
243	A	270	PRO	0	-0.018	-0.017	26.088	-0.014	-0.014	0.000	0.000	0.000	0.000
244	A	271	GLU	-1	-0.874	-0.922	24.550	-0.189	-0.189	0.000	0.000	0.000	0.000
245	A	272	GLY	0	-0.050	-0.020	22.061	-0.028	-0.028	0.000	0.000	0.000	0.000
246	A	273	TYR	0	-0.049	-0.042	22.926	0.004	0.004	0.000	0.000	0.000	0.000
247	A	274	TRP	0	0.052	0.000	22.837	0.001	0.001	0.000	0.000	0.000	0.000
248	A	275	THR	0	-0.014	-0.002	28.089	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	276	ARG	1	0.804	0.870	31.206	0.113	0.113	0.000	0.000	0.000	0.000
250	A	277	SER	0	-0.029	-0.026	33.337	0.007	0.007	0.000	0.000	0.000	0.000
251	A	278	MET	0	0.004	0.014	30.292	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	279	LEU	0	0.018	0.018	33.327	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	280	ASP	-1	-0.799	-0.879	36.054	-0.072	-0.072	0.000	0.000	0.000	0.000
254	A	281	ALA	0	0.024	0.012	33.752	0.000	0.000	0.000	0.000	0.000	0.000
255	A	282	GLN	0	0.009	-0.010	35.226	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	283	HIS	0	0.002	0.026	38.339	0.003	0.003	0.000	0.000	0.000	0.000
257	A	284	ALA	0	0.006	-0.009	36.396	0.003	0.003	0.000	0.000	0.000	0.000
258	A	285	PRO	0	-0.029	0.008	34.562	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	286	GLY	0	0.042	0.020	30.856	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	287	PRO	0	-0.016	-0.012	26.241	0.006	0.006	0.000	0.000	0.000	0.000
261	A	288	GLU	-1	-0.707	-0.824	27.202	-0.115	-0.115	0.000	0.000	0.000	0.000
262	A	289	THR	0	-0.005	-0.012	22.500	-0.012	-0.012	0.000	0.000	0.000	0.000
263	A	290	SER	0	-0.042	-0.033	24.199	0.004	0.004	0.000	0.000	0.000	0.000
264	A	291	GLY	0	0.004	-0.001	25.478	0.007	0.007	0.000	0.000	0.000	0.000
265	A	292	THR	0	0.025	0.009	21.856	0.006	0.006	0.000	0.000	0.000	0.000
266	A	293	ALA	0	-0.012	0.009	20.919	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	294	PHE	0	0.017	0.011	21.253	0.010	0.010	0.000	0.000	0.000	0.000
268	A	295	PHE	0	0.003	0.000	23.286	0.015	0.015	0.000	0.000	0.000	0.000
269	A	296	THR	0	-0.034	-0.026	17.182	-0.005	-0.005	0.000	0.000	0.000	0.000
270	A	297	TYR	0	-0.047	-0.019	18.576	0.006	0.006	0.000	0.000	0.000	0.000
271	A	298	GLY	0	0.026	0.014	19.770	0.021	0.021	0.000	0.000	0.000	0.000
272	A	299	LEU	0	0.002	-0.008	20.923	0.014	0.014	0.000	0.000	0.000	0.000
273	A	300	GLN	0	-0.003	0.007	14.337	-0.041	-0.041	0.000	0.000	0.000	0.000
274	A	301	TRP	0	0.043	0.028	17.759	0.019	0.019	0.000	0.000	0.000	0.000
275	A	302	GLY	0	0.045	-0.001	19.387	0.019	0.019	0.000	0.000	0.000	0.000
276	A	303	VAL	0	-0.062	-0.021	17.265	0.009	0.009	0.000	0.000	0.000	0.000
277	A	304	ASN	0	-0.052	-0.046	14.080	-0.009	-0.009	0.000	0.000	0.000	0.000
278	A	305	ASN	0	-0.079	-0.047	17.594	0.039	0.039	0.000	0.000	0.000	0.000
279	A	306	GLY	0	-0.002	0.022	20.912	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	307	PHE	0	-0.024	-0.016	22.869	-0.007	-0.007	0.000	0.000	0.000	0.000
281	A	308	LEU	0	-0.067	-0.024	22.659	-0.010	-0.010	0.000	0.000	0.000	0.000
282	A	309	ASP	-1	-0.853	-0.924	22.728	-0.026	-0.026	0.000	0.000	0.000	0.000
283	A	310	SER	0	0.078	0.010	18.457	-0.010	-0.010	0.000	0.000	0.000	0.000
284	A	311	ALA	0	-0.003	0.006	19.792	-0.023	-0.023	0.000	0.000	0.000	0.000
285	A	312	HIS	0	-0.020	0.001	21.452	-0.016	-0.016	0.000	0.000	0.000	0.000
286	A	313	TYR	0	-0.003	-0.033	21.493	-0.014	-0.014	0.000	0.000	0.000	0.000
287	A	314	GLN	0	0.001	0.007	14.213	0.029	0.029	0.000	0.000	0.000	0.000
288	A	315	PRO	0	0.009	-0.004	17.603	-0.043	-0.043	0.000	0.000	0.000	0.000
289	A	316	VAL	0	-0.017	0.004	19.456	-0.027	-0.027	0.000	0.000	0.000	0.000
290	A	317	VAL	0	0.045	0.020	15.714	-0.022	-0.022	0.000	0.000	0.000	0.000
291	A	318	GLU	-1	-0.790	-0.848	12.950	-0.526	-0.526	0.000	0.000	0.000	0.000
292	A	319	LYS	1	0.872	0.933	16.265	0.137	0.137	0.000	0.000	0.000	0.000
293	A	320	ALA	0	0.031	0.020	19.064	-0.015	-0.015	0.000	0.000	0.000	0.000
294	A	321	TRP	0	0.059	0.020	11.344	0.065	0.065	0.000	0.000	0.000	0.000
295	A	322	LYS	1	0.988	1.019	15.487	0.414	0.414	0.000	0.000	0.000	0.000
296	A	323	TYR	0	0.003	0.008	16.418	-0.020	-0.020	0.000	0.000	0.000	0.000
297	A	324	LEU	0	-0.030	-0.024	17.126	0.000	0.000	0.000	0.000	0.000	0.000
298	A	325	SER	0	-0.032	-0.044	13.342	-0.022	-0.022	0.000	0.000	0.000	0.000
299	A	326	THR	0	-0.083	-0.067	15.098	-0.024	-0.024	0.000	0.000	0.000	0.000
300	A	327	VAL	0	-0.033	0.001	17.150	0.027	0.027	0.000	0.000	0.000	0.000
301	A	328	ALA	0	-0.034	-0.011	20.232	0.021	0.021	0.000	0.000	0.000	0.000
302	A	329	LEU	0	-0.049	-0.004	14.134	0.023	0.023	0.000	0.000	0.000	0.000
303	A	330	GLN	0	0.048	0.028	18.626	-0.017	-0.017	0.000	0.000	0.000	0.000
304	A	331	PRO	0	0.014	-0.017	16.801	-0.027	-0.027	0.000	0.000	0.000	0.000
305	A	332	ASP	-1	-0.814	-0.912	17.186	-0.281	-0.281	0.000	0.000	0.000	0.000
306	A	333	GLY	0	-0.018	-0.015	17.586	0.014	0.014	0.000	0.000	0.000	0.000
307	A	334	LYS	1	0.828	0.933	18.494	0.196	0.196	0.000	0.000	0.000	0.000
308	A	335	ILE	0	-0.016	-0.006	18.375	-0.028	-0.028	0.000	0.000	0.000	0.000
309	A	336	GLY	0	0.064	0.038	22.009	0.028	0.028	0.000	0.000	0.000	0.000
310	A	337	TYR	0	0.019	0.019	24.445	0.002	0.002	0.000	0.000	0.000	0.000
311	A	338	VAL	0	-0.022	0.009	25.764	0.007	0.007	0.000	0.000	0.000	0.000
312	A	339	GLN	0	-0.011	0.001	28.102	0.005	0.005	0.000	0.000	0.000	0.000
313	A	340	PRO	0	0.020	0.011	31.704	0.006	0.006	0.000	0.000	0.000	0.000
314	A	341	ILE	0	0.037	0.009	33.711	0.003	0.003	0.000	0.000	0.000	0.000
315	A	342	GLY	0	-0.009	-0.002	36.072	0.003	0.003	0.000	0.000	0.000	0.000
316	A	343	GLU	-1	-0.823	-0.886	35.351	-0.091	-0.091	0.000	0.000	0.000	0.000
317	A	344	LYS	1	0.892	0.945	38.379	0.067	0.067	0.000	0.000	0.000	0.000
318	A	345	ALA	0	-0.008	-0.006	38.505	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	346	ILE	0	-0.016	0.003	40.614	0.005	0.005	0.000	0.000	0.000	0.000
320	A	347	PRO	0	0.052	0.014	40.502	-0.005	-0.005	0.000	0.000	0.000	0.000
321	A	348	GLY	0	-0.008	0.003	39.597	0.002	0.002	0.000	0.000	0.000	0.000
322	A	349	GLN	0	-0.012	0.003	37.954	-0.004	-0.004	0.000	0.000	0.000	0.000
323	A	350	VAL	0	0.027	0.021	32.298	0.001	0.001	0.000	0.000	0.000	0.000
324	A	351	VAL	0	-0.022	-0.007	30.371	0.007	0.007	0.000	0.000	0.000	0.000
325	A	352	ASP	-1	-0.830	-0.920	31.296	-0.148	-0.148	0.000	0.000	0.000	0.000
326	A	353	ALA	0	0.058	0.014	26.980	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	354	ASN	0	-0.034	-0.011	26.484	-0.023	-0.023	0.000	0.000	0.000	0.000
328	A	355	SER	0	-0.009	-0.004	28.251	0.009	0.009	0.000	0.000	0.000	0.000
329	A	356	THR	0	-0.010	-0.025	24.876	-0.007	-0.007	0.000	0.000	0.000	0.000
330	A	357	SER	0	-0.034	-0.033	26.768	0.010	0.010	0.000	0.000	0.000	0.000
331	A	358	ASN	0	0.042	0.013	26.500	-0.013	-0.013	0.000	0.000	0.000	0.000
332	A	359	PHE	0	0.029	0.008	25.939	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	360	GLY	0	-0.014	0.001	25.438	0.000	0.000	0.000	0.000	0.000	0.000
334	A	361	VAL	0	0.015	0.006	21.090	-0.013	-0.013	0.000	0.000	0.000	0.000
335	A	362	GLY	0	0.024	0.009	21.086	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	363	ALA	0	-0.003	0.001	21.404	0.009	0.009	0.000	0.000	0.000	0.000
337	A	364	PHE	0	0.023	0.000	15.453	0.000	0.000	0.000	0.000	0.000	0.000
338	A	365	LEU	0	-0.022	-0.008	16.579	-0.013	-0.013	0.000	0.000	0.000	0.000
339	A	366	LEU	0	-0.010	0.011	16.563	0.028	0.028	0.000	0.000	0.000	0.000
340	A	367	ALA	0	-0.016	-0.009	17.057	0.023	0.023	0.000	0.000	0.000	0.000
341	A	368	ALA	0	-0.001	-0.005	12.986	-0.006	-0.006	0.000	0.000	0.000	0.000
342	A	369	CYS	0	-0.029	-0.018	12.157	0.051	0.051	0.000	0.000	0.000	0.000
343	A	370	GLU	-1	-0.813	-0.900	12.774	0.224	0.224	0.000	0.000	0.000	0.000
344	A	371	ARG	1	0.836	0.887	10.091	0.642	0.642	0.000	0.000	0.000	0.000
345	A	372	VAL	0	-0.021	0.000	7.406	-0.031	-0.031	0.000	0.000	0.000	0.000
346	A	373	ARG	1	0.826	0.891	8.734	-0.011	-0.011	0.000	0.000	0.000	0.000
347	A	374	TYR	0	0.011	0.016	10.934	0.049	0.049	0.000	0.000	0.000	0.000
348	A	375	LEU	0	-0.050	-0.025	5.796	-0.050	-0.050	0.000	0.000	0.000	0.000
349	A	376	GLU	-1	-0.929	-0.973	6.124	1.937	1.937	0.000	0.000	0.000	0.000
350	A	377	SER	0	-0.110	-0.051	7.342	-0.033	-0.033	0.000	0.000	0.000	0.000
351	A	378	LEU	0	-0.024	0.001	7.420	-0.085	-0.085	0.000	0.000	0.000	0.000
352	A	379	ILE	0	-0.029	-0.019	8.108	0.132	0.132	0.000	0.000	0.000	0.000
353	A	380	GLN	0	-0.024	-0.008	4.030	-0.356	-0.021	0.000	-0.055	-0.281	0.000
354	A	381	HIS	0	-0.003	0.000	7.546	0.036	0.036	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:28:SER)