FMO DATABASE

FMODB ID: QN18Y

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	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	340
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4644026.866138
FMO2-HF: Nuclear repulsion	4511246.48573
FMO2-HF: Total energy	-132780.380408
FMO2-MP2: Total energy	-133159.986304

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.
-24.406	-20.505	15.912	-9.008	-10.804	-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 : -0.009 / 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	GLU	-1	-0.869	-0.926	3.837	0.428	1.964	-0.010	-0.505	-1.021	0.002
4	A	4	THR	0	-0.057	-0.036	5.963	-0.280	-0.280	0.000	0.000	0.000	0.000
5	A	5	PRO	0	0.007	0.013	9.317	-0.324	-0.324	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.017	-0.001	11.799	0.014	0.014	0.000	0.000	0.000	0.000
7	A	7	SER	0	0.019	0.009	14.991	-0.127	-0.127	0.000	0.000	0.000	0.000
8	A	8	ASN	0	0.065	0.011	18.174	0.031	0.031	0.000	0.000	0.000	0.000
9	A	9	CYS	0	0.014	0.002	20.812	-0.027	-0.027	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.808	-0.873	18.691	0.644	0.644	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.954	0.983	15.923	-0.550	-0.550	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.982	0.999	21.142	-0.282	-0.282	0.000	0.000	0.000	0.000
13	A	13	PHE	0	-0.017	-0.017	24.622	-0.030	-0.030	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.018	0.010	21.202	-0.015	-0.015	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.041	0.014	23.742	-0.018	-0.018	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.823	0.896	26.422	-0.239	-0.239	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.015	0.008	27.983	-0.020	-0.020	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.000	0.002	26.389	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.781	-0.858	29.538	0.202	0.202	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.891	-0.921	32.366	0.190	0.190	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.855	0.934	32.754	-0.220	-0.220	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.785	0.870	31.937	-0.224	-0.224	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.746	0.851	25.125	-0.367	-0.367	0.000	0.000	0.000	0.000
24	A	24	LEU	0	0.001	-0.004	24.463	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.871	-0.922	24.196	0.432	0.432	0.000	0.000	0.000	0.000
26	A	26	GLY	0	-0.006	0.004	26.115	-0.014	-0.014	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.734	0.839	24.745	-0.423	-0.423	0.000	0.000	0.000	0.000
28	A	28	GLN	0	-0.032	-0.023	30.952	-0.013	-0.013	0.000	0.000	0.000	0.000
29	A	29	THR	0	0.014	-0.007	30.694	0.014	0.014	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.006	-0.010	31.055	0.004	0.004	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.797	-0.886	30.938	0.228	0.228	0.000	0.000	0.000	0.000
32	A	32	TYR	0	-0.025	-0.034	26.586	0.012	0.012	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.786	0.880	19.405	-0.600	-0.600	0.000	0.000	0.000	0.000
34	A	34	ASN	0	-0.036	-0.031	26.574	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	35	ILE	0	0.019	0.015	26.106	0.032	0.032	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.827	0.907	25.403	-0.340	-0.340	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.032	0.007	26.237	0.020	0.020	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.064	-0.020	25.824	-0.013	-0.013	0.000	0.000	0.000	0.000
39	A	39	PHE	0	0.019	0.010	27.540	0.008	0.008	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.027	0.006	27.827	0.004	0.004	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.021	-0.013	28.425	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.850	-0.917	28.805	0.094	0.094	0.000	0.000	0.000	0.000
43	A	43	TYR	0	0.033	-0.001	31.269	0.012	0.012	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.050	0.016	30.534	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	45	CYS	0	-0.073	0.012	25.823	0.022	0.022	0.000	0.000	0.000	0.000
46	A	46	CYS	0	-0.030	0.005	26.141	0.005	0.005	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.013	-0.014	21.502	0.020	0.020	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.015	0.019	22.603	-0.015	-0.015	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.792	-0.879	21.560	0.438	0.438	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.016	0.016	21.725	-0.037	-0.037	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.037	0.016	21.680	0.042	0.042	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.902	0.939	17.906	-0.649	-0.649	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.019	-0.009	16.967	0.062	0.062	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.771	0.867	16.624	-0.602	-0.602	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.009	-0.001	16.936	0.058	0.058	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.011	0.000	19.217	-0.021	-0.021	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.044	0.009	20.916	0.004	0.004	0.000	0.000	0.000	0.000
58	A	58	GLN	0	-0.006	-0.003	23.815	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.007	-0.006	25.701	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	SER	0	-0.038	-0.020	28.640	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	61	CYS	0	-0.008	-0.005	30.704	0.005	0.005	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.903	-0.918	31.421	-0.012	-0.012	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.040	0.025	35.342	0.003	0.003	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.002	0.004	34.397	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.008	-0.016	37.824	0.003	0.003	0.000	0.000	0.000	0.000
66	A	66	PRO	0	0.000	0.016	38.695	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.934	0.962	34.300	0.010	0.010	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.022	-0.006	39.508	0.003	0.003	0.000	0.000	0.000	0.000
69	A	69	ASN	0	-0.045	-0.030	41.387	0.000	0.000	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.873	0.917	40.143	-0.019	-0.019	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.008	0.033	43.020	0.003	0.003	0.000	0.000	0.000	0.000
72	A	72	THR	0	0.033	-0.015	44.085	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.792	-0.846	41.561	0.023	0.023	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.019	-0.006	39.215	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.100	-0.058	33.089	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.078	0.051	30.936	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	PHE	0	-0.031	-0.022	24.102	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	PHE	0	0.050	0.009	22.606	0.011	0.011	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.031	-0.016	18.742	-0.015	-0.015	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.032	-0.003	17.316	0.023	0.023	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.784	-0.886	13.454	0.389	0.389	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.028	-0.043	11.799	0.096	0.096	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.018	-0.004	10.709	-0.016	-0.016	0.000	0.000	0.000	0.000
84	A	84	GLN	0	-0.003	-0.018	3.157	-2.686	-1.834	0.031	-0.234	-0.648	-0.001
85	A	85	MET	0	-0.051	-0.022	6.444	0.936	0.936	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.002	0.029	9.057	0.128	0.128	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.036	-0.007	7.616	-0.121	-0.121	0.000	0.000	0.000	0.000
88	A	88	PRO	0	0.000	0.016	3.756	-1.041	-0.267	0.083	-0.204	-0.652	0.001
89	A	89	ALA	0	0.037	0.014	2.476	-2.053	0.240	1.556	-1.559	-2.291	-0.008
90	A	90	PHE	0	-0.044	-0.025	4.336	-2.611	-2.449	-0.001	-0.007	-0.155	0.000
91	A	91	GLU	-1	-0.718	-0.830	1.866	-16.005	-18.661	14.133	-6.030	-5.447	-0.052
92	A	92	PRO	0	-0.017	-0.001	4.983	0.251	0.288	-0.001	-0.007	-0.028	0.000
93	A	93	GLY	0	-0.027	-0.029	8.224	-0.082	-0.082	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.800	0.876	2.546	1.298	2.201	0.121	-0.462	-0.562	0.002
95	A	95	GLN	0	0.055	0.049	7.220	-0.021	-0.021	0.000	0.000	0.000	0.000
96	A	96	SER	0	0.048	0.017	10.204	0.062	0.062	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.884	-0.937	13.701	0.158	0.158	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.080	-0.041	12.333	0.034	0.034	0.000	0.000	0.000	0.000
99	A	99	LEU	0	0.029	0.003	13.018	-0.028	-0.028	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.002	0.000	15.388	-0.038	-0.038	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.865	0.938	18.104	-0.317	-0.317	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.002	-0.023	16.806	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	103	ASN	0	0.025	0.030	18.645	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.890	0.918	20.739	-0.091	-0.091	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.067	-0.032	22.891	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	106	MET	0	0.003	0.019	23.323	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.750	-0.848	24.824	0.049	0.049	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.870	0.956	26.225	-0.146	-0.146	0.000	0.000	0.000	0.000
109	A	109	CYS	0	0.028	-0.006	28.216	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	110	LEU	0	0.048	0.015	27.215	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.774	0.872	28.900	-0.067	-0.067	0.000	0.000	0.000	0.000
112	A	112	ASN	0	-0.118	-0.067	33.085	-0.014	-0.014	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.068	-0.115	34.532	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.889	0.939	35.806	-0.062	-0.062	0.000	0.000	0.000	0.000
115	A	115	CYM	-1	-0.769	-0.793	34.827	0.103	0.103	0.000	0.000	0.000	0.000
116	A	116	ILE	0	-0.037	-0.012	33.563	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.753	-0.849	36.832	0.044	0.044	0.000	0.000	0.000	0.000
118	A	118	THR	0	0.002	0.000	37.777	0.001	0.001	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.924	-0.965	40.320	0.027	0.027	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.052	-0.035	43.223	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.046	-0.005	37.521	0.001	0.001	0.000	0.000	0.000	0.000
122	A	122	CYS	0	-0.071	-0.048	41.499	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.020	0.001	43.409	0.002	0.002	0.000	0.000	0.000	0.000
124	A	124	VAL	0	0.036	0.018	45.514	0.000	0.000	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.040	0.018	45.906	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	126	GLY	0	-0.043	-0.020	45.525	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.861	-0.917	44.959	-0.016	-0.016	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.808	0.883	42.212	0.011	0.011	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.014	0.006	38.773	0.004	0.004	0.000	0.000	0.000	0.000
130	A	130	TRP	0	0.009	0.004	37.314	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	131	GLN	0	-0.075	-0.066	30.568	0.008	0.008	0.000	0.000	0.000	0.000
132	A	132	ILE	0	0.026	0.006	31.781	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.810	0.887	21.896	-0.012	-0.012	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.008	0.005	25.854	0.005	0.005	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.789	-0.858	21.249	0.050	0.050	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.021	-0.004	20.331	0.017	0.017	0.000	0.000	0.000	0.000
137	A	137	HIS	0	0.020	0.010	16.446	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.041	-0.006	13.108	0.030	0.030	0.000	0.000	0.000	0.000
139	A	139	LEU	0	0.004	-0.006	13.046	0.137	0.137	0.000	0.000	0.000	0.000
140	A	140	ASN	0	-0.061	-0.032	11.831	0.077	0.077	0.000	0.000	0.000	0.000
141	A	141	HIS	1	0.862	0.942	11.474	-1.352	-1.352	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.789	-0.895	12.832	1.057	1.057	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.039	0.021	15.674	-0.133	-0.133	0.000	0.000	0.000	0.000
144	A	144	ASN	0	-0.053	-0.042	17.549	0.021	0.021	0.000	0.000	0.000	0.000
145	A	145	ILE	0	0.021	0.016	15.749	-0.043	-0.043	0.000	0.000	0.000	0.000
146	A	146	ILE	0	-0.010	0.001	18.791	-0.038	-0.038	0.000	0.000	0.000	0.000
147	A	147	ASP	-1	-0.685	-0.788	21.835	0.302	0.302	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.040	0.029	20.642	-0.027	-0.027	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.010	0.005	20.310	-0.023	-0.023	0.000	0.000	0.000	0.000
150	A	150	SER	0	0.011	-0.021	22.204	-0.038	-0.038	0.000	0.000	0.000	0.000
151	A	151	ILE	0	-0.001	0.000	25.790	-0.021	-0.021	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.010	-0.003	23.273	-0.019	-0.019	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.010	0.004	25.215	-0.021	-0.021	0.000	0.000	0.000	0.000
154	A	154	ILE	0	0.036	0.022	26.797	-0.017	-0.017	0.000	0.000	0.000	0.000
155	A	155	VAL	0	0.000	-0.010	28.235	-0.013	-0.013	0.000	0.000	0.000	0.000
156	A	156	ALA	0	0.002	-0.007	27.076	-0.011	-0.011	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.011	-0.018	29.238	-0.014	-0.014	0.000	0.000	0.000	0.000
158	A	158	CYS	0	-0.062	-0.029	31.880	-0.011	-0.011	0.000	0.000	0.000	0.000
159	A	159	HIS	0	-0.073	-0.035	31.684	-0.012	-0.012	0.000	0.000	0.000	0.000
160	A	160	PHE	0	0.036	-0.003	31.617	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.770	0.887	33.612	-0.087	-0.087	0.000	0.000	0.000	0.000
162	A	162	ARG	1	0.931	0.951	36.698	-0.043	-0.043	0.000	0.000	0.000	0.000
163	A	163	PRO	0	-0.022	-0.004	37.821	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.794	-0.914	40.908	0.022	0.022	0.000	0.000	0.000	0.000
165	A	165	VAL	0	-0.095	-0.043	44.308	0.002	0.002	0.000	0.000	0.000	0.000
166	A	166	SER	0	-0.027	-0.014	47.572	0.002	0.002	0.000	0.000	0.000	0.000
167	A	167	VAL	0	0.010	0.017	46.639	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	168	GLN	0	-0.062	-0.041	50.002	0.004	0.004	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.000	0.003	53.383	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.915	-0.957	51.311	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.939	-0.938	50.254	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	172	VAL	0	0.008	-0.021	44.427	0.003	0.003	0.000	0.000	0.000	0.000
173	A	173	THR	0	-0.063	-0.030	46.646	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	174	LEU	0	0.010	0.011	41.483	0.003	0.003	0.000	0.000	0.000	0.000
175	A	175	TYR	0	0.039	0.012	44.483	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	176	THR	0	0.044	0.034	39.699	0.004	0.004	0.000	0.000	0.000	0.000
177	A	177	PRO	0	-0.091	-0.057	42.731	0.004	0.004	0.000	0.000	0.000	0.000
178	A	178	GLH	0	0.045	0.018	45.746	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.858	-0.951	40.870	0.024	0.024	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.846	0.922	40.765	-0.028	-0.028	0.000	0.000	0.000	0.000
181	A	181	ASP	-1	-0.907	-0.944	44.114	0.048	0.048	0.000	0.000	0.000	0.000
182	A	182	PRO	0	-0.059	-0.007	44.867	0.004	0.004	0.000	0.000	0.000	0.000
183	A	183	VAL	0	0.026	0.008	39.960	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.054	-0.014	40.476	0.007	0.007	0.000	0.000	0.000	0.000
185	A	185	LEU	0	0.042	-0.002	34.575	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	186	SER	0	-0.036	-0.020	38.645	0.001	0.001	0.000	0.000	0.000	0.000
187	A	187	ILE	0	-0.024	-0.012	35.636	0.001	0.001	0.000	0.000	0.000	0.000
188	A	188	HIS	0	-0.025	-0.011	38.374	0.005	0.005	0.000	0.000	0.000	0.000
189	A	189	HIS	0	-0.017	-0.008	37.976	0.004	0.004	0.000	0.000	0.000	0.000
190	A	190	MET	0	-0.057	-0.039	34.788	0.003	0.003	0.000	0.000	0.000	0.000
191	A	191	PRO	0	-0.017	0.006	32.070	0.007	0.007	0.000	0.000	0.000	0.000
192	A	192	ILE	0	0.002	-0.008	28.782	0.011	0.011	0.000	0.000	0.000	0.000
193	A	193	CYS	0	-0.049	-0.038	26.093	-0.014	-0.014	0.000	0.000	0.000	0.000
194	A	194	VAL	0	-0.004	0.003	27.990	0.014	0.014	0.000	0.000	0.000	0.000
195	A	195	SER	0	-0.035	-0.054	24.861	-0.018	-0.018	0.000	0.000	0.000	0.000
196	A	196	PHE	0	-0.033	-0.036	26.817	0.010	0.010	0.000	0.000	0.000	0.000
197	A	197	ALA	0	0.036	0.022	24.167	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	198	PHE	0	-0.039	-0.030	25.733	-0.025	-0.025	0.000	0.000	0.000	0.000
199	A	199	PHE	0	0.047	0.004	23.387	0.022	0.022	0.000	0.000	0.000	0.000
200	A	200	GLN	0	-0.011	-0.017	27.132	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	201	GLN	0	0.012	0.013	28.756	-0.008	-0.008	0.000	0.000	0.000	0.000
202	A	202	GLY	0	-0.026	-0.011	29.388	-0.012	-0.012	0.000	0.000	0.000	0.000
203	A	203	THR	0	-0.091	-0.052	30.832	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	204	TYR	0	-0.034	-0.009	30.463	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.022	-0.013	29.948	0.007	0.007	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.044	-0.018	26.172	-0.008	-0.008	0.000	0.000	0.000	0.000
207	A	207	VAL	0	0.010	0.009	27.901	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.746	-0.854	23.351	0.469	0.469	0.000	0.000	0.000	0.000
209	A	209	PRO	0	-0.011	0.018	21.099	0.007	0.007	0.000	0.000	0.000	0.000
210	A	210	ASN	0	0.050	0.006	18.854	0.032	0.032	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.773	-0.865	12.875	1.391	1.391	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.792	0.863	15.297	-0.905	-0.905	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.741	-0.839	18.444	0.427	0.427	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.827	-0.940	16.219	0.772	0.772	0.000	0.000	0.000	0.000
215	A	215	ARG	1	0.744	0.868	10.965	-1.597	-1.597	0.000	0.000	0.000	0.000
216	A	216	VAL	0	-0.057	-0.033	17.063	-0.034	-0.034	0.000	0.000	0.000	0.000
217	A	217	MET	0	-0.029	0.021	20.148	-0.046	-0.046	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.814	-0.916	21.424	0.285	0.285	0.000	0.000	0.000	0.000
219	A	219	GLY	0	-0.021	-0.022	23.099	-0.014	-0.014	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.031	-0.008	21.860	0.012	0.012	0.000	0.000	0.000	0.000
221	A	221	LEU	0	-0.026	-0.005	24.966	-0.020	-0.020	0.000	0.000	0.000	0.000
222	A	222	VAL	0	0.012	0.002	24.532	0.016	0.016	0.000	0.000	0.000	0.000
223	A	223	ILE	0	-0.044	-0.027	27.653	-0.024	-0.024	0.000	0.000	0.000	0.000
224	A	224	ALA	0	0.026	0.023	30.136	0.015	0.015	0.000	0.000	0.000	0.000
225	A	225	MET	0	-0.046	-0.024	31.703	-0.011	-0.011	0.000	0.000	0.000	0.000
226	A	226	ASN	0	0.123	0.078	34.383	0.010	0.010	0.000	0.000	0.000	0.000
227	A	227	LYS	1	0.949	0.980	36.952	-0.113	-0.113	0.000	0.000	0.000	0.000
228	A	228	HIS	0	-0.031	-0.007	39.470	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	229	ARG	1	0.815	0.939	40.061	-0.136	-0.136	0.000	0.000	0.000	0.000
230	A	230	GLU	-1	-0.808	-0.917	39.514	0.110	0.110	0.000	0.000	0.000	0.000
231	A	231	ILE	0	-0.047	-0.043	35.117	0.009	0.009	0.000	0.000	0.000	0.000
232	A	232	CYM	-1	-0.717	-0.763	33.340	0.126	0.126	0.000	0.000	0.000	0.000
233	A	233	THR	0	-0.108	-0.111	29.444	-0.010	-0.010	0.000	0.000	0.000	0.000
234	A	234	ILE	0	-0.024	-0.007	30.696	0.010	0.010	0.000	0.000	0.000	0.000
235	A	235	GLN	0	0.011	-0.009	23.294	0.002	0.002	0.000	0.000	0.000	0.000
236	A	236	SER	0	-0.009	0.026	27.556	0.024	0.024	0.000	0.000	0.000	0.000
237	A	237	SER	0	-0.029	-0.032	22.318	0.005	0.005	0.000	0.000	0.000	0.000
238	A	238	GLY	0	0.061	0.012	22.441	0.013	0.013	0.000	0.000	0.000	0.000
239	A	239	GLY	0	-0.013	0.010	23.321	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	240	ILE	0	0.036	0.022	26.719	-0.013	-0.013	0.000	0.000	0.000	0.000
241	A	241	MET	0	-0.006	0.004	28.920	-0.011	-0.011	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.016	-0.005	29.904	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	243	LEU	0	0.035	0.027	33.619	-0.012	-0.012	0.000	0.000	0.000	0.000
244	A	244	LYS	1	0.912	0.929	37.440	-0.090	-0.090	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.831	-0.890	39.570	0.109	0.109	0.000	0.000	0.000	0.000
246	A	246	GLN	0	0.080	0.027	33.265	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	247	VAL	0	0.049	0.010	33.988	0.009	0.009	0.000	0.000	0.000	0.000
248	A	248	LEU	0	0.023	0.021	36.139	0.004	0.004	0.000	0.000	0.000	0.000
249	A	249	ARG	1	0.789	0.897	37.090	-0.128	-0.128	0.000	0.000	0.000	0.000
250	A	250	CYS	0	0.027	0.029	32.925	0.000	0.000	0.000	0.000	0.000	0.000
251	A	251	SER	0	0.043	0.015	34.813	0.002	0.002	0.000	0.000	0.000	0.000
252	A	252	LYS	1	0.963	0.986	36.296	-0.124	-0.124	0.000	0.000	0.000	0.000
253	A	253	ILE	0	0.011	-0.012	34.336	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	254	ALA	0	0.017	0.019	33.279	0.005	0.005	0.000	0.000	0.000	0.000
255	A	255	GLY	0	0.067	0.018	34.370	0.002	0.002	0.000	0.000	0.000	0.000
256	A	256	VAL	0	-0.102	-0.056	37.440	-0.007	-0.007	0.000	0.000	0.000	0.000
257	A	257	LYS	1	0.832	0.907	31.847	-0.221	-0.221	0.000	0.000	0.000	0.000
258	A	258	VAL	0	0.050	0.022	32.659	0.006	0.006	0.000	0.000	0.000	0.000
259	A	259	ALA	0	-0.011	0.026	34.485	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	260	GLU	-1	-0.822	-0.910	34.261	0.206	0.206	0.000	0.000	0.000	0.000
261	A	261	ILE	0	-0.013	-0.013	29.698	0.003	0.003	0.000	0.000	0.000	0.000
262	A	262	THR	0	-0.002	-0.023	33.029	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.906	-0.951	35.189	0.131	0.131	0.000	0.000	0.000	0.000
264	A	264	LEU	0	-0.060	-0.026	32.139	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	265	ILE	0	0.005	0.012	31.289	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	266	LEU	0	0.012	0.007	33.703	-0.008	-0.008	0.000	0.000	0.000	0.000
267	A	267	LYS	1	0.921	0.961	36.890	-0.160	-0.160	0.000	0.000	0.000	0.000
268	A	268	ALA	0	-0.027	-0.027	32.994	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	269	LEU	0	0.025	0.016	33.713	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.823	-0.901	36.086	0.092	0.092	0.000	0.000	0.000	0.000
271	A	271	ASN	0	-0.065	-0.031	36.559	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	272	ASP	-1	-0.798	-0.868	33.805	0.124	0.124	0.000	0.000	0.000	0.000
273	A	273	GLN	0	0.067	0.027	36.727	-0.009	-0.009	0.000	0.000	0.000	0.000
274	A	274	LYS	1	0.797	0.901	39.783	-0.108	-0.108	0.000	0.000	0.000	0.000
275	A	275	VAL	0	0.054	0.025	36.560	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	276	ARG	1	0.778	0.867	32.577	-0.118	-0.118	0.000	0.000	0.000	0.000
277	A	277	LYS	1	0.906	0.956	39.674	-0.071	-0.071	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.919	-0.952	42.782	0.090	0.090	0.000	0.000	0.000	0.000
279	A	279	GLY	0	-0.049	-0.030	42.396	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	280	GLY	0	0.026	0.033	39.725	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	281	LYS	1	0.839	0.906	33.123	-0.129	-0.129	0.000	0.000	0.000	0.000
282	A	282	PHE	0	-0.002	0.008	33.438	0.007	0.007	0.000	0.000	0.000	0.000
283	A	283	GLY	0	0.027	0.017	30.466	0.008	0.008	0.000	0.000	0.000	0.000
284	A	284	PHE	0	0.004	-0.008	21.402	0.001	0.001	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.068	0.020	24.795	0.018	0.018	0.000	0.000	0.000	0.000
286	A	286	GLU	-1	-0.843	-0.937	26.772	0.162	0.162	0.000	0.000	0.000	0.000
287	A	287	SER	0	0.029	0.016	28.648	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	288	ILE	0	0.062	0.023	22.436	0.000	0.000	0.000	0.000	0.000	0.000
289	A	289	ALA	0	0.000	0.012	25.749	0.002	0.002	0.000	0.000	0.000	0.000
290	A	290	ASN	0	-0.043	-0.014	26.857	-0.030	-0.030	0.000	0.000	0.000	0.000
291	A	291	GLN	0	-0.023	0.000	25.537	-0.015	-0.015	0.000	0.000	0.000	0.000
292	A	292	ARG	1	0.976	0.988	27.322	-0.176	-0.176	0.000	0.000	0.000	0.000
293	A	293	ILE	0	0.053	0.024	23.158	0.016	0.016	0.000	0.000	0.000	0.000
294	A	294	THR	0	-0.038	-0.024	20.080	0.022	0.022	0.000	0.000	0.000	0.000
295	A	295	ALA	0	0.017	0.025	21.041	0.009	0.009	0.000	0.000	0.000	0.000
296	A	296	PHE	0	-0.016	-0.021	23.683	-0.010	-0.010	0.000	0.000	0.000	0.000
297	A	297	LYS	1	0.814	0.895	26.436	-0.156	-0.156	0.000	0.000	0.000	0.000
298	A	298	MET	0	-0.053	-0.015	29.218	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	299	GLU	-1	-0.803	-0.893	31.693	0.054	0.054	0.000	0.000	0.000	0.000
300	A	300	LYS	1	0.827	0.895	33.054	-0.060	-0.060	0.000	0.000	0.000	0.000
301	A	301	ALA	0	0.049	0.038	35.756	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	302	PRO	0	0.007	0.011	36.409	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	412	ABA	0	0.079	0.025	44.133	0.000	0.000	0.000	0.000	0.000	0.000
304	A	413	ABA	0	0.023	0.007	42.848	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	414	ABA	0	0.007	0.001	38.210	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	415	ABA	0	0.005	0.011	38.903	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	416	ABA	0	-0.004	-0.012	41.417	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	417	ABA	0	0.012	-0.002	41.522	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	418	ABA	0	0.008	0.013	37.546	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	419	ABA	0	0.030	0.013	40.228	-0.005	-0.005	0.000	0.000	0.000	0.000
311	A	420	ABA	0	0.016	0.013	41.544	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	421	ABA	0	0.003	-0.004	37.279	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	422	ABA	0	0.003	0.002	39.662	-0.005	-0.005	0.000	0.000	0.000	0.000
314	A	423	ABA	0	0.007	0.005	41.900	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	424	ABA	0	0.001	0.003	39.690	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	425	ABA	0	0.004	0.004	38.889	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	426	ABA	0	0.018	0.015	40.720	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	427	ABA	0	0.005	-0.002	44.223	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	428	ABA	0	0.000	-0.002	39.204	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	429	ABA	0	0.008	-0.003	41.415	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	430	ABA	0	-0.006	-0.002	43.479	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	431	ABA	0	-0.014	-0.006	44.294	0.000	0.000	0.000	0.000	0.000	0.000
323	A	432	ABA	0	-0.019	-0.017	40.642	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	433	ABA	0	0.007	0.001	43.917	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	434	ABA	0	-0.002	0.011	47.097	0.000	0.000	0.000	0.000	0.000	0.000
326	A	435	ABA	0	0.017	0.006	42.963	0.000	0.000	0.000	0.000	0.000	0.000
327	A	436	ABA	0	0.004	0.002	43.650	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	437	ABA	0	0.003	0.009	45.997	0.000	0.000	0.000	0.000	0.000	0.000
329	A	438	ABA	0	-0.017	-0.007	47.883	0.000	0.000	0.000	0.000	0.000	0.000
330	A	439	ABA	0	-0.004	-0.002	43.528	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	440	ABA	0	0.008	-0.001	46.680	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	441	ABA	0	-0.014	-0.007	49.196	0.001	0.001	0.000	0.000	0.000	0.000
333	A	442	ABA	0	0.001	0.001	46.928	0.000	0.000	0.000	0.000	0.000	0.000
334	A	443	ABA	0	-0.021	-0.010	46.020	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	444	ABA	0	-0.019	-0.019	48.795	0.000	0.000	0.000	0.000	0.000	0.000
336	A	445	ABA	0	-0.014	0.005	52.179	0.002	0.002	0.000	0.000	0.000	0.000
337	A	446	ABA	0	-0.022	-0.024	47.462	0.000	0.000	0.000	0.000	0.000	0.000
338	A	447	ABA	0	-0.006	0.003	50.314	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	448	ABA	0	-0.066	-0.009	51.293	0.001	0.001	0.000	0.000	0.000	0.000
340	A	449	ABA	0	-0.043	-0.020	50.210	0.002	0.002	0.000	0.000	0.000	0.000

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