FMO DATABASE

FMODB ID: ZNY2N

Calculation Name: 2NN6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2NN6

Chain ID: A

ChEMBL ID:

UniProt ID: Q9Y3B2

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	340
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4658777.785738
FMO2-HF: Nuclear repulsion	4526009.123264
FMO2-HF: Total energy	-132768.662474
FMO2-MP2: Total energy	-133150.466929

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:MET)

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

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.
-17.033	-16.205	14.7	-7.457	-8.073	-0.056

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / q_NPA : 0.004

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	GLU	-1	-0.889	-0.958	3.400	-2.534	-1.369	0.014	-0.222	-0.957	0.003
4	A	4	THR	0	-0.059	-0.041	6.000	0.214	0.214	0.000	0.000	0.000	0.000
5	A	5	PRO	0	-0.011	0.010	8.580	-0.163	-0.163	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.003	-0.018	11.712	0.130	0.130	0.000	0.000	0.000	0.000
7	A	7	SER	0	0.007	0.006	15.048	-0.081	-0.081	0.000	0.000	0.000	0.000
8	A	8	ASN	0	0.065	0.030	18.482	0.006	0.006	0.000	0.000	0.000	0.000
9	A	9	CYS	0	0.065	0.013	21.242	0.015	0.015	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.855	-0.919	18.382	0.365	0.365	0.000	0.000	0.000	0.000
11	A	11	ARG	1	1.030	1.025	16.866	-0.102	-0.102	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.968	1.001	21.406	-0.097	-0.097	0.000	0.000	0.000	0.000
13	A	13	PHE	0	-0.049	-0.056	24.749	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.009	0.009	20.212	0.001	0.001	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.059	0.003	23.506	0.005	0.005	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.926	1.003	26.670	-0.111	-0.111	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.023	-0.034	27.601	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.025	0.019	25.934	0.004	0.004	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.914	-0.946	29.503	0.105	0.105	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.932	-0.971	32.019	0.118	0.118	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.813	0.899	32.613	-0.150	-0.150	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.865	0.945	31.504	-0.143	-0.143	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.798	0.942	25.174	-0.301	-0.301	0.000	0.000	0.000	0.000
24	A	24	LEU	0	0.041	0.027	23.773	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.958	-0.965	23.727	0.355	0.355	0.000	0.000	0.000	0.000
26	A	26	GLY	0	-0.013	-0.034	25.642	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.805	0.931	24.112	-0.362	-0.362	0.000	0.000	0.000	0.000
28	A	28	GLN	0	-0.048	-0.039	30.516	-0.022	-0.022	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.005	-0.045	30.742	0.010	0.010	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.035	-0.004	30.752	0.002	0.002	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.784	-0.888	30.489	0.211	0.211	0.000	0.000	0.000	0.000
32	A	32	TYR	0	-0.026	-0.017	27.430	0.005	0.005	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.862	0.953	20.117	-0.542	-0.542	0.000	0.000	0.000	0.000
34	A	34	ASN	0	-0.015	-0.028	26.459	0.004	0.004	0.000	0.000	0.000	0.000
35	A	35	ILE	0	0.034	0.003	25.870	0.034	0.034	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.912	0.964	25.828	-0.407	-0.407	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.029	-0.007	26.117	0.026	0.026	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.058	-0.010	25.635	-0.032	-0.032	0.000	0.000	0.000	0.000
39	A	39	PHE	0	0.019	0.003	26.997	0.018	0.018	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.039	-0.023	27.484	0.006	0.006	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.072	-0.051	27.532	-0.016	-0.016	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.945	-0.940	28.660	0.236	0.236	0.000	0.000	0.000	0.000
43	A	43	TYR	0	0.028	-0.007	30.863	0.010	0.010	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.049	0.016	30.909	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	45	CYS	0	-0.020	0.065	25.381	0.023	0.023	0.000	0.000	0.000	0.000
46	A	46	CYS	0	-0.017	-0.009	25.949	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.043	-0.023	21.165	0.044	0.044	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.042	0.047	22.597	-0.031	-0.031	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.978	-1.000	21.420	0.558	0.558	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.060	0.016	21.491	-0.045	-0.045	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.036	-0.017	22.562	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.888	0.939	17.664	-0.629	-0.629	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.026	-0.004	16.454	0.107	0.107	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.868	0.933	16.589	-0.777	-0.777	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.003	0.010	17.242	0.081	0.081	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.009	-0.017	19.298	-0.032	-0.032	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.050	0.029	20.984	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	58	GLN	0	-0.003	0.004	24.172	-0.035	-0.035	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.027	0.012	25.981	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	SER	0	-0.031	-0.012	28.908	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	61	CYS	0	-0.020	0.019	30.646	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.954	-0.960	31.451	0.133	0.133	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.061	0.042	35.789	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.021	-0.006	34.696	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	65	SER	0	0.004	0.005	38.076	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	66	PRO	0	-0.018	-0.017	39.231	0.001	0.001	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.944	0.975	34.573	-0.063	-0.063	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.020	-0.011	39.643	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	69	ASN	0	-0.026	-0.027	40.622	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	ARG	1	1.010	1.033	41.376	-0.065	-0.065	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.003	0.057	43.422	0.005	0.005	0.000	0.000	0.000	0.000
72	A	72	THR	0	-0.004	-0.075	44.552	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.835	-0.898	41.534	0.070	0.070	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.008	-0.041	39.643	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.089	-0.045	33.334	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.069	0.039	30.841	0.002	0.002	0.000	0.000	0.000	0.000
77	A	77	PHE	0	-0.169	-0.098	24.421	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	78	PHE	0	0.092	0.016	22.615	0.012	0.012	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.028	0.000	19.028	-0.029	-0.029	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.034	-0.003	17.497	0.025	0.025	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.902	-0.962	14.035	0.875	0.875	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.031	-0.021	11.783	0.057	0.057	0.000	0.000	0.000	0.000
83	A	83	SER	0	0.080	0.036	10.658	0.147	0.147	0.000	0.000	0.000	0.000
84	A	84	GLN	0	0.047	0.015	3.905	-1.030	-0.480	0.006	-0.115	-0.441	0.000
85	A	85	MET	0	-0.095	-0.055	6.985	0.606	0.606	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.027	0.021	8.145	-0.219	-0.219	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.038	-0.024	7.504	-0.266	-0.266	0.000	0.000	0.000	0.000
88	A	88	PRO	0	-0.007	0.008	3.652	0.160	0.636	0.005	-0.091	-0.391	0.000
89	A	89	ALA	0	0.014	-0.019	2.829	-0.201	1.675	0.436	-0.977	-1.335	-0.006
90	A	90	PHE	0	-0.095	-0.059	4.709	-1.637	-1.479	-0.001	-0.010	-0.147	0.000
91	A	91	GLU	-1	-0.800	-0.894	1.922	-11.089	-14.749	14.240	-5.955	-4.625	-0.053
92	A	92	PRO	0	-0.064	-0.031	5.024	-0.271	-0.249	-0.001	-0.009	-0.012	0.000
93	A	93	GLY	0	0.021	0.007	8.504	-0.341	-0.341	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.983	0.983	3.543	0.130	0.371	0.001	-0.078	-0.165	0.000
95	A	95	GLN	0	0.028	0.015	7.941	0.036	0.036	0.000	0.000	0.000	0.000
96	A	96	SER	0	0.191	0.072	10.878	0.025	0.025	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.826	-0.929	13.920	0.125	0.125	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.265	-0.093	13.395	0.017	0.017	0.000	0.000	0.000	0.000
99	A	99	LEU	0	0.090	0.015	13.751	-0.037	-0.037	0.000	0.000	0.000	0.000
100	A	100	VAL	0	-0.028	0.031	16.199	-0.045	-0.045	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.902	0.960	18.635	-0.321	-0.321	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.018	-0.024	17.136	-0.016	-0.016	0.000	0.000	0.000	0.000
103	A	103	ASN	0	0.074	0.062	18.322	-0.033	-0.033	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.897	0.935	20.912	-0.180	-0.180	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.054	-0.058	22.534	-0.021	-0.021	0.000	0.000	0.000	0.000
106	A	106	MET	0	-0.007	0.043	23.315	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.845	-0.987	24.912	0.169	0.169	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.827	0.915	26.643	-0.177	-0.177	0.000	0.000	0.000	0.000
109	A	109	CYS	0	0.024	0.008	28.894	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	110	LEU	0	0.060	0.089	27.033	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.920	0.959	30.839	-0.141	-0.141	0.000	0.000	0.000	0.000
112	A	112	ASN	0	-0.172	-0.059	32.723	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.128	0.017	34.612	-0.010	-0.010	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.870	0.933	35.945	-0.100	-0.100	0.000	0.000	0.000	0.000
115	A	115	CYM	-1	-0.891	-0.914	35.104	0.158	0.158	0.000	0.000	0.000	0.000
116	A	116	ILE	0	-0.042	-0.004	34.501	0.001	0.001	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.818	-0.910	37.701	0.092	0.092	0.000	0.000	0.000	0.000
118	A	118	THR	0	0.002	-0.016	38.232	0.005	0.005	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.967	-1.005	40.596	0.075	0.075	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.085	-0.059	42.428	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.044	0.020	37.880	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	CYS	0	-0.098	-0.069	41.777	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	123	VAL	0	0.031	0.045	43.469	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	124	VAL	0	0.021	0.010	45.713	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.082	0.012	45.705	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	126	GLY	0	-0.052	-0.028	45.492	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-1.011	-0.994	45.653	0.044	0.044	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.927	0.957	42.323	-0.054	-0.054	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.047	0.042	39.138	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	TRP	0	0.066	-0.005	37.257	0.007	0.007	0.000	0.000	0.000	0.000
131	A	131	GLN	0	-0.032	-0.019	30.486	0.001	0.001	0.000	0.000	0.000	0.000
132	A	132	ILE	0	0.045	0.030	31.737	0.005	0.005	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.961	0.958	23.808	-0.192	-0.192	0.000	0.000	0.000	0.000
134	A	134	VAL	0	0.009	0.031	26.879	0.007	0.007	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.889	-0.948	21.597	0.291	0.291	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.051	-0.026	20.427	0.018	0.018	0.000	0.000	0.000	0.000
137	A	137	HIS	0	0.095	0.047	16.744	0.058	0.058	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.056	-0.006	12.473	-0.009	-0.009	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.016	-0.019	13.512	0.160	0.160	0.000	0.000	0.000	0.000
140	A	140	ASN	0	0.057	0.023	12.439	0.354	0.354	0.000	0.000	0.000	0.000
141	A	141	HIS	1	0.896	0.945	10.990	-1.345	-1.345	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.788	-0.924	12.939	0.849	0.849	0.000	0.000	0.000	0.000
143	A	143	GLY	0	-0.034	-0.034	15.665	-0.106	-0.106	0.000	0.000	0.000	0.000
144	A	144	ASN	0	-0.082	-0.061	17.655	0.016	0.016	0.000	0.000	0.000	0.000
145	A	145	ILE	0	-0.010	-0.003	16.596	0.011	0.011	0.000	0.000	0.000	0.000
146	A	146	ILE	0	-0.009	-0.029	19.201	-0.017	-0.017	0.000	0.000	0.000	0.000
147	A	147	ASP	-1	-0.611	-0.797	21.775	0.334	0.334	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.105	0.076	20.993	-0.022	-0.022	0.000	0.000	0.000	0.000
149	A	149	ALA	0	-0.093	-0.017	20.783	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.015	-0.101	22.155	-0.027	-0.027	0.000	0.000	0.000	0.000
151	A	151	ILE	0	-0.027	-0.005	25.764	-0.014	-0.014	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.014	-0.008	23.017	-0.016	-0.016	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.053	0.021	25.122	-0.018	-0.018	0.000	0.000	0.000	0.000
154	A	154	ILE	0	0.042	0.043	26.947	-0.015	-0.015	0.000	0.000	0.000	0.000
155	A	155	VAL	0	-0.018	-0.045	28.149	-0.013	-0.013	0.000	0.000	0.000	0.000
156	A	156	ALA	0	-0.051	-0.025	27.165	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.051	-0.045	29.226	-0.016	-0.016	0.000	0.000	0.000	0.000
158	A	158	CYS	0	-0.058	-0.007	31.847	-0.017	-0.017	0.000	0.000	0.000	0.000
159	A	159	HIS	0	-0.005	0.003	31.224	-0.017	-0.017	0.000	0.000	0.000	0.000
160	A	160	PHE	0	0.032	0.009	31.580	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.853	0.920	33.829	-0.167	-0.167	0.000	0.000	0.000	0.000
162	A	162	ARG	1	0.945	0.975	37.007	-0.116	-0.116	0.000	0.000	0.000	0.000
163	A	163	PRO	0	-0.018	0.023	37.896	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.827	-0.983	40.965	0.088	0.088	0.000	0.000	0.000	0.000
165	A	165	VAL	0	-0.076	0.008	44.484	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	SER	0	-0.023	-0.021	47.757	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.004	0.039	46.996	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	GLN	0	0.006	0.018	50.202	0.002	0.002	0.000	0.000	0.000	0.000
169	A	169	GLY	0	-0.018	-0.005	53.321	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.907	-0.954	51.591	0.044	0.044	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.990	-0.984	50.251	0.044	0.044	0.000	0.000	0.000	0.000
172	A	172	VAL	0	0.010	-0.040	44.671	0.003	0.003	0.000	0.000	0.000	0.000
173	A	173	THR	0	-0.028	-0.024	46.771	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.039	-0.003	41.988	0.002	0.002	0.000	0.000	0.000	0.000
175	A	175	TYR	0	-0.036	-0.015	44.555	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	176	THR	0	0.045	0.025	39.723	0.001	0.001	0.000	0.000	0.000	0.000
177	A	177	PRO	0	-0.105	-0.101	42.571	0.004	0.004	0.000	0.000	0.000	0.000
178	A	178	GLH	0	0.110	0.040	45.538	0.002	0.002	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.832	-0.924	40.824	0.108	0.108	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.773	0.921	40.361	-0.102	-0.102	0.000	0.000	0.000	0.000
181	A	181	ASP	-1	-0.896	-0.939	44.069	0.100	0.100	0.000	0.000	0.000	0.000
182	A	182	PRO	0	-0.075	-0.010	44.299	0.006	0.006	0.000	0.000	0.000	0.000
183	A	183	VAL	0	0.062	-0.003	39.521	0.003	0.003	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.096	-0.038	39.750	0.009	0.009	0.000	0.000	0.000	0.000
185	A	185	LEU	0	0.056	-0.012	35.381	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	SER	0	0.017	0.058	39.334	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	187	ILE	0	0.012	0.003	35.991	0.002	0.002	0.000	0.000	0.000	0.000
188	A	188	HIS	0	-0.009	0.003	38.457	0.002	0.002	0.000	0.000	0.000	0.000
189	A	189	HIS	0	0.004	-0.006	38.012	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	MET	0	-0.082	-0.025	34.890	0.007	0.007	0.000	0.000	0.000	0.000
191	A	191	PRO	0	0.003	-0.001	32.183	0.002	0.002	0.000	0.000	0.000	0.000
192	A	192	ILE	0	-0.015	0.004	27.887	0.017	0.017	0.000	0.000	0.000	0.000
193	A	193	CYS	0	-0.070	-0.037	25.959	-0.019	-0.019	0.000	0.000	0.000	0.000
194	A	194	VAL	0	0.020	0.019	27.884	0.012	0.012	0.000	0.000	0.000	0.000
195	A	195	SER	0	0.003	-0.011	24.761	-0.021	-0.021	0.000	0.000	0.000	0.000
196	A	196	PHE	0	-0.048	-0.040	26.700	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	197	ALA	0	0.069	0.008	24.272	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	198	PHE	0	-0.033	-0.017	25.945	-0.019	-0.019	0.000	0.000	0.000	0.000
199	A	199	PHE	0	0.016	-0.023	24.315	0.016	0.016	0.000	0.000	0.000	0.000
200	A	200	GLN	0	0.058	0.037	27.236	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	201	GLN	0	0.009	0.003	29.095	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	202	GLY	0	0.029	0.012	29.744	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	203	THR	0	-0.184	-0.084	31.129	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	204	TYR	0	0.022	0.004	30.754	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.033	-0.014	30.064	0.003	0.003	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.047	-0.025	25.542	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	VAL	0	0.015	0.010	27.629	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.712	-0.858	23.517	0.431	0.431	0.000	0.000	0.000	0.000
209	A	209	PRO	0	-0.018	0.002	20.903	0.005	0.005	0.000	0.000	0.000	0.000
210	A	210	ASN	0	0.174	0.056	18.952	0.024	0.024	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.783	-0.882	13.538	0.926	0.926	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.803	0.874	14.536	-0.644	-0.644	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.849	-0.943	17.808	0.328	0.328	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.881	-0.918	16.601	0.562	0.562	0.000	0.000	0.000	0.000
215	A	215	ARG	1	0.807	0.929	11.782	-0.937	-0.937	0.000	0.000	0.000	0.000
216	A	216	VAL	0	-0.068	-0.017	17.548	-0.052	-0.052	0.000	0.000	0.000	0.000
217	A	217	MET	0	-0.043	0.012	20.728	-0.038	-0.038	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.786	-0.889	21.510	0.156	0.156	0.000	0.000	0.000	0.000
219	A	219	GLY	0	0.003	-0.012	22.936	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.049	0.002	22.756	0.010	0.010	0.000	0.000	0.000	0.000
221	A	221	LEU	0	-0.064	-0.015	25.059	-0.014	-0.014	0.000	0.000	0.000	0.000
222	A	222	VAL	0	-0.003	0.005	25.167	0.017	0.017	0.000	0.000	0.000	0.000
223	A	223	ILE	0	-0.018	-0.006	28.042	-0.025	-0.025	0.000	0.000	0.000	0.000
224	A	224	ALA	0	0.012	0.027	30.343	0.017	0.017	0.000	0.000	0.000	0.000
225	A	225	MET	0	-0.042	0.036	32.420	-0.014	-0.014	0.000	0.000	0.000	0.000
226	A	226	ASN	0	0.090	0.069	35.286	0.010	0.010	0.000	0.000	0.000	0.000
227	A	227	LYS	1	0.996	0.993	37.163	-0.150	-0.150	0.000	0.000	0.000	0.000
228	A	228	HIS	0	-0.083	-0.020	39.398	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	229	ARG	1	0.881	0.938	40.382	-0.135	-0.135	0.000	0.000	0.000	0.000
230	A	230	GLU	-1	-0.778	-0.904	39.977	0.128	0.128	0.000	0.000	0.000	0.000
231	A	231	ILE	0	-0.090	-0.063	35.191	0.008	0.008	0.000	0.000	0.000	0.000
232	A	232	CYM	-1	-0.663	-0.776	34.127	0.146	0.146	0.000	0.000	0.000	0.000
233	A	233	THR	0	-0.144	-0.128	30.853	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	ILE	0	-0.028	0.013	31.015	0.009	0.009	0.000	0.000	0.000	0.000
235	A	235	GLN	0	-0.038	-0.052	24.048	0.001	0.001	0.000	0.000	0.000	0.000
236	A	236	SER	0	-0.015	0.035	28.017	0.017	0.017	0.000	0.000	0.000	0.000
237	A	237	SER	0	-0.032	-0.049	22.756	0.003	0.003	0.000	0.000	0.000	0.000
238	A	238	GLY	0	0.060	0.010	22.420	0.005	0.005	0.000	0.000	0.000	0.000
239	A	239	GLY	0	0.009	0.000	23.275	-0.010	-0.010	0.000	0.000	0.000	0.000
240	A	240	ILE	0	0.074	0.052	26.497	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	241	MET	0	-0.050	-0.004	29.297	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.041	-0.016	29.924	0.004	0.004	0.000	0.000	0.000	0.000
243	A	243	LEU	0	0.027	0.023	34.000	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	244	LYS	1	1.074	1.008	37.752	-0.063	-0.063	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.835	-0.958	39.349	0.091	0.091	0.000	0.000	0.000	0.000
246	A	246	GLN	0	0.029	-0.008	35.066	0.002	0.002	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.027	0.017	35.381	0.008	0.008	0.000	0.000	0.000	0.000
248	A	248	LEU	0	0.028	0.003	36.415	0.007	0.007	0.000	0.000	0.000	0.000
249	A	249	ARG	1	0.813	1.013	37.179	-0.104	-0.104	0.000	0.000	0.000	0.000
250	A	250	CYS	0	-0.016	0.024	33.530	0.000	0.000	0.000	0.000	0.000	0.000
251	A	251	SER	0	0.091	-0.009	35.162	0.007	0.007	0.000	0.000	0.000	0.000
252	A	252	LYS	1	0.954	0.963	36.439	-0.112	-0.112	0.000	0.000	0.000	0.000
253	A	253	ILE	0	-0.058	-0.074	34.027	0.002	0.002	0.000	0.000	0.000	0.000
254	A	254	ALA	0	-0.019	0.015	32.898	0.009	0.009	0.000	0.000	0.000	0.000
255	A	255	GLY	0	0.093	-0.054	34.254	0.007	0.007	0.000	0.000	0.000	0.000
256	A	256	VAL	0	-0.145	-0.046	36.998	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	LYS	1	0.944	0.973	31.863	-0.214	-0.214	0.000	0.000	0.000	0.000
258	A	258	VAL	0	0.010	0.044	33.384	0.003	0.003	0.000	0.000	0.000	0.000
259	A	259	ALA	0	0.014	0.015	34.357	0.001	0.001	0.000	0.000	0.000	0.000
260	A	260	GLU	-1	-0.864	-0.926	34.893	0.207	0.207	0.000	0.000	0.000	0.000
261	A	261	ILE	0	0.009	-0.001	29.405	0.007	0.007	0.000	0.000	0.000	0.000
262	A	262	THR	0	-0.045	-0.065	33.245	0.008	0.008	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.923	-0.967	35.245	0.171	0.171	0.000	0.000	0.000	0.000
264	A	264	LEU	0	-0.042	-0.008	32.675	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	265	ILE	0	0.051	0.046	32.213	0.000	0.000	0.000	0.000	0.000	0.000
266	A	266	LEU	0	0.032	0.039	33.887	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	267	LYS	1	0.983	1.002	36.318	-0.194	-0.194	0.000	0.000	0.000	0.000
268	A	268	ALA	0	-0.102	-0.077	33.442	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	269	LEU	0	0.028	0.018	34.583	0.000	0.000	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.865	-0.928	36.009	0.153	0.153	0.000	0.000	0.000	0.000
271	A	271	ASN	0	-0.199	-0.161	34.953	-0.015	-0.015	0.000	0.000	0.000	0.000
272	A	272	ASP	-1	-0.867	-0.936	34.013	0.208	0.208	0.000	0.000	0.000	0.000
273	A	273	GLN	0	0.063	0.026	36.387	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	274	LYS	1	0.787	0.932	39.329	-0.173	-0.173	0.000	0.000	0.000	0.000
275	A	275	VAL	0	0.062	0.028	36.828	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	276	ARG	1	0.844	0.942	32.990	-0.209	-0.209	0.000	0.000	0.000	0.000
277	A	277	LYS	1	0.904	0.960	39.656	-0.142	-0.142	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.920	-0.946	42.276	0.133	0.133	0.000	0.000	0.000	0.000
279	A	279	GLY	0	-0.036	-0.017	41.774	0.001	0.001	0.000	0.000	0.000	0.000
280	A	280	GLY	0	0.034	0.037	39.071	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	281	LYS	1	0.837	0.883	33.246	-0.199	-0.199	0.000	0.000	0.000	0.000
282	A	282	PHE	0	-0.018	0.022	32.625	0.008	0.008	0.000	0.000	0.000	0.000
283	A	283	GLY	0	0.048	0.009	29.117	0.009	0.009	0.000	0.000	0.000	0.000
284	A	284	PHE	0	0.043	0.026	21.134	0.017	0.017	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.055	0.000	24.636	0.007	0.007	0.000	0.000	0.000	0.000
286	A	286	GLU	-1	-0.865	-0.965	26.093	0.276	0.276	0.000	0.000	0.000	0.000
287	A	287	SER	0	-0.031	-0.003	27.845	0.003	0.003	0.000	0.000	0.000	0.000
288	A	288	ILE	0	0.041	0.006	22.028	-0.005	-0.005	0.000	0.000	0.000	0.000
289	A	289	ALA	0	-0.002	0.017	25.142	0.002	0.002	0.000	0.000	0.000	0.000
290	A	290	ASN	0	-0.072	-0.027	26.755	-0.026	-0.026	0.000	0.000	0.000	0.000
291	A	291	GLN	0	-0.072	-0.038	26.776	-0.017	-0.017	0.000	0.000	0.000	0.000
292	A	292	ARG	1	1.000	0.987	26.857	-0.197	-0.197	0.000	0.000	0.000	0.000
293	A	293	ILE	0	0.033	0.024	23.279	0.016	0.016	0.000	0.000	0.000	0.000
294	A	294	THR	0	-0.001	-0.006	19.806	0.010	0.010	0.000	0.000	0.000	0.000
295	A	295	ALA	0	-0.004	0.013	21.069	0.033	0.033	0.000	0.000	0.000	0.000
296	A	296	PHE	0	-0.017	-0.020	23.517	-0.024	-0.024	0.000	0.000	0.000	0.000
297	A	297	LYS	1	0.930	0.980	25.754	-0.232	-0.232	0.000	0.000	0.000	0.000
298	A	298	MET	0	-0.042	-0.015	28.421	-0.013	-0.013	0.000	0.000	0.000	0.000
299	A	299	GLU	-1	-0.865	-0.934	30.675	0.154	0.154	0.000	0.000	0.000	0.000
300	A	300	LYS	1	0.879	0.933	32.493	-0.139	-0.139	0.000	0.000	0.000	0.000
301	A	301	ALA	0	0.046	0.024	34.436	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	302	PRO	0	0.010	0.026	35.296	0.004	0.004	0.000	0.000	0.000	0.000
303	A	412	ABA	0	0.070	0.025	43.382	0.001	0.001	0.000	0.000	0.000	0.000
304	A	413	ABA	0	0.028	0.006	41.810	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	414	ABA	0	0.011	0.004	37.147	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	415	ABA	0	0.006	0.013	38.123	0.000	0.000	0.000	0.000	0.000	0.000
307	A	416	ABA	0	0.001	-0.012	40.672	-0.004	-0.004	0.000	0.000	0.000	0.000
308	A	417	ABA	0	0.010	-0.005	40.293	-0.004	-0.004	0.000	0.000	0.000	0.000
309	A	418	ABA	0	0.014	0.018	36.515	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	419	ABA	0	0.025	0.008	39.086	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	420	ABA	0	0.016	0.013	40.633	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	421	ABA	0	-0.003	-0.006	36.559	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	422	ABA	0	0.003	0.001	38.891	-0.004	-0.004	0.000	0.000	0.000	0.000
314	A	423	ABA	0	0.006	0.005	41.316	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	424	ABA	0	0.002	0.002	39.065	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	425	ABA	0	0.002	0.004	38.440	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	426	ABA	0	0.018	0.015	40.311	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	427	ABA	0	0.003	-0.002	43.888	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	428	ABA	0	0.000	-0.002	38.933	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	429	ABA	0	0.005	-0.005	41.190	-0.004	-0.004	0.000	0.000	0.000	0.000
321	A	430	ABA	0	-0.008	-0.006	43.315	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	431	ABA	0	-0.017	-0.003	44.163	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	432	ABA	0	-0.017	-0.016	40.493	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	433	ABA	0	0.009	0.004	43.802	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	434	ABA	0	0.001	0.009	46.957	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	435	ABA	0	0.018	0.006	42.385	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	436	ABA	0	0.001	0.002	43.279	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	437	ABA	0	0.005	0.009	45.529	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	438	ABA	0	-0.014	-0.006	47.141	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	439	ABA	0	-0.003	0.000	42.767	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	440	ABA	0	0.008	-0.001	45.864	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	441	ABA	0	-0.014	-0.009	48.481	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	442	ABA	0	0.002	0.001	45.861	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	443	ABA	0	-0.021	-0.009	45.179	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	444	ABA	0	-0.021	-0.019	47.851	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	445	ABA	0	-0.013	0.005	51.096	0.001	0.001	0.000	0.000	0.000	0.000
337	A	446	ABA	0	-0.023	-0.024	46.231	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	447	ABA	0	-0.001	0.005	49.394	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	448	ABA	0	-0.065	-0.012	50.390	0.001	0.001	0.000	0.000	0.000	0.000
340	A	449	ABA	0	-0.044	-0.018	49.234	-0.001	-0.001	0.000	0.000	0.000	0.000

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