FMO DATABASE

FMODB ID: ZY8LN

Calculation Name: 2NRJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2NRJ

Chain ID: A

ChEMBL ID:

UniProt ID: P80172

Base Structure: X-ray

Registration Date: 2023-06-20

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4951962.201297
FMO2-HF: Nuclear repulsion	4819575.883476
FMO2-HF: Total energy	-132386.317821
FMO2-MP2: Total energy	-132776.191178

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:2:LEU)

Summations of interaction energy for fragment #1(A:2:LEU)

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.
-45.339	-30.631	20.583	-11.171	-24.118	-0.03

Interaction energy analysis for fragmet #1(A:2:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : -0.006

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	4	GLU	-1	-0.868	-0.955	2.969	-1.931	0.699	0.186	-1.373	-1.444	-0.005
4	A	5	ILE	0	-0.021	-0.014	5.666	-0.017	-0.017	0.000	0.000	0.000	0.000
5	A	6	GLU	-1	-0.823	-0.873	2.250	-9.162	-6.405	3.128	-2.293	-3.591	-0.020
6	A	7	GLN	0	-0.068	-0.028	2.305	-1.311	-0.338	2.750	-0.822	-2.902	-0.003
7	A	8	THR	0	-0.072	-0.029	3.805	0.638	0.786	0.005	-0.012	-0.141	0.000
8	A	9	ASN	0	0.013	0.002	7.334	-0.254	-0.254	0.000	0.000	0.000	0.000
9	A	10	ASN	0	0.002	0.002	8.530	0.328	0.328	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.028	0.000	10.561	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.912	-0.953	9.211	-1.228	-1.228	0.000	0.000	0.000	0.000
12	A	13	THR	0	-0.017	-0.008	6.344	-0.076	-0.076	0.000	0.000	0.000	0.000
13	A	14	ALA	0	-0.026	0.013	9.468	0.007	0.007	0.000	0.000	0.000	0.000
14	A	15	LEU	0	0.039	0.017	11.010	0.040	0.040	0.000	0.000	0.000	0.000
15	A	16	SER	0	0.024	0.028	13.804	0.064	0.064	0.000	0.000	0.000	0.000
16	A	17	ALA	0	0.028	0.036	16.735	-0.035	-0.035	0.000	0.000	0.000	0.000
17	A	18	ASN	0	-0.011	-0.019	19.488	0.015	0.015	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.822	-0.896	21.187	-0.187	-0.187	0.000	0.000	0.000	0.000
19	A	20	ALA	0	0.026	0.008	23.497	0.018	0.018	0.000	0.000	0.000	0.000
20	A	21	ARG	1	0.847	0.919	24.566	0.220	0.220	0.000	0.000	0.000	0.000
21	A	22	MET	0	0.015	0.021	23.940	0.014	0.014	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.857	0.908	26.703	0.153	0.153	0.000	0.000	0.000	0.000
23	A	24	GLU	-1	-0.814	-0.881	29.325	-0.170	-0.170	0.000	0.000	0.000	0.000
24	A	25	THR	0	-0.053	-0.048	28.876	0.010	0.010	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.001	0.006	29.399	0.011	0.011	0.000	0.000	0.000	0.000
26	A	27	GLN	0	-0.056	-0.049	32.653	0.002	0.002	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.890	0.941	34.617	0.136	0.136	0.000	0.000	0.000	0.000
28	A	29	ALA	0	0.003	0.005	34.511	0.007	0.007	0.000	0.000	0.000	0.000
29	A	30	GLY	0	0.010	-0.010	36.483	0.006	0.006	0.000	0.000	0.000	0.000
30	A	31	LEU	0	-0.030	-0.007	38.881	0.007	0.007	0.000	0.000	0.000	0.000
31	A	32	PHE	0	0.018	-0.007	39.013	0.005	0.005	0.000	0.000	0.000	0.000
32	A	33	ALA	0	0.001	0.004	40.612	0.005	0.005	0.000	0.000	0.000	0.000
33	A	34	LYS	1	0.830	0.912	42.359	0.077	0.077	0.000	0.000	0.000	0.000
34	A	35	SER	0	-0.010	-0.007	44.551	0.003	0.003	0.000	0.000	0.000	0.000
35	A	36	MET	0	-0.015	0.004	43.497	0.004	0.004	0.000	0.000	0.000	0.000
36	A	37	ASN	0	-0.053	-0.026	46.408	0.004	0.004	0.000	0.000	0.000	0.000
37	A	38	ALA	0	0.041	0.024	48.169	0.004	0.004	0.000	0.000	0.000	0.000
38	A	39	TYR	0	-0.015	-0.049	47.007	0.002	0.002	0.000	0.000	0.000	0.000
39	A	40	SER	0	-0.021	-0.039	49.586	0.003	0.003	0.000	0.000	0.000	0.000
40	A	41	TYR	0	-0.009	-0.020	51.640	0.003	0.003	0.000	0.000	0.000	0.000
41	A	42	MET	0	-0.048	0.017	53.982	0.002	0.002	0.000	0.000	0.000	0.000
42	A	43	LEU	0	-0.014	0.003	52.898	0.002	0.002	0.000	0.000	0.000	0.000
43	A	44	ILE	0	-0.038	-0.013	55.161	0.002	0.002	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.889	0.958	57.368	0.047	0.047	0.000	0.000	0.000	0.000
45	A	46	ASN	0	-0.043	-0.027	59.033	0.004	0.004	0.000	0.000	0.000	0.000
46	A	47	PRO	0	0.032	0.020	61.708	0.000	0.000	0.000	0.000	0.000	0.000
47	A	48	ASP	-1	-0.836	-0.871	64.268	-0.045	-0.045	0.000	0.000	0.000	0.000
48	A	49	VAL	0	-0.045	-0.025	65.051	0.001	0.001	0.000	0.000	0.000	0.000
49	A	50	ASN	0	-0.007	-0.023	66.862	0.000	0.000	0.000	0.000	0.000	0.000
50	A	51	PHE	0	-0.001	-0.026	67.631	0.000	0.000	0.000	0.000	0.000	0.000
51	A	52	GLU	-1	-0.870	-0.915	72.874	-0.033	-0.033	0.000	0.000	0.000	0.000
52	A	53	GLY	0	-0.004	0.004	76.157	0.001	0.001	0.000	0.000	0.000	0.000
53	A	54	ILE	0	-0.061	-0.027	73.102	0.000	0.000	0.000	0.000	0.000	0.000
54	A	55	THR	0	-0.005	0.011	76.347	0.000	0.000	0.000	0.000	0.000	0.000
55	A	56	ILE	0	0.022	0.005	71.935	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	57	ASN	0	0.026	0.007	75.148	0.000	0.000	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.041	0.021	77.163	0.000	0.000	0.000	0.000	0.000	0.000
58	A	59	TYR	0	0.011	0.022	71.568	0.000	0.000	0.000	0.000	0.000	0.000
59	A	60	VAL	0	-0.008	-0.032	72.542	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.809	-0.888	69.050	-0.043	-0.043	0.000	0.000	0.000	0.000
61	A	62	LEU	0	-0.012	-0.002	66.593	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	63	PRO	0	0.022	0.014	67.624	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	64	GLY	0	0.015	0.010	67.746	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	65	ARG	1	0.816	0.900	64.006	0.046	0.046	0.000	0.000	0.000	0.000
65	A	66	ILE	0	0.045	0.029	63.229	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	67	VAL	0	-0.006	-0.004	62.997	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	68	GLN	0	-0.070	-0.046	59.543	0.001	0.001	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.765	-0.877	59.175	-0.056	-0.056	0.000	0.000	0.000	0.000
69	A	70	GLN	0	-0.007	-0.009	58.239	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	71	LYS	1	0.921	0.962	58.413	0.044	0.044	0.000	0.000	0.000	0.000
71	A	72	ASN	0	-0.030	-0.014	55.515	0.000	0.000	0.000	0.000	0.000	0.000
72	A	73	ALA	0	-0.001	-0.002	54.074	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	74	ARG	1	0.816	0.869	53.508	0.047	0.047	0.000	0.000	0.000	0.000
74	A	75	ALA	0	0.014	0.020	53.797	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	76	HIS	1	0.832	0.897	49.701	0.069	0.069	0.000	0.000	0.000	0.000
76	A	77	ALA	0	0.055	0.031	49.089	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	78	VAL	0	0.037	0.021	49.562	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	79	THR	0	-0.042	-0.009	45.777	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	80	TRP	0	0.066	0.030	41.142	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	81	ASP	-1	-0.793	-0.861	44.963	-0.072	-0.072	0.000	0.000	0.000	0.000
81	A	82	THR	0	-0.105	-0.075	46.435	0.000	0.000	0.000	0.000	0.000	0.000
82	A	83	LYS	1	0.812	0.896	42.565	0.090	0.090	0.000	0.000	0.000	0.000
83	A	84	VAL	0	0.047	0.019	40.183	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	85	LYS	1	0.857	0.928	40.043	0.070	0.070	0.000	0.000	0.000	0.000
85	A	86	LYS	1	0.916	0.953	39.951	0.073	0.073	0.000	0.000	0.000	0.000
86	A	87	GLN	0	0.090	0.071	34.247	0.002	0.002	0.000	0.000	0.000	0.000
87	A	88	LEU	0	0.001	0.006	35.033	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	89	LEU	0	-0.038	-0.037	35.138	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.896	-0.949	34.860	-0.104	-0.104	0.000	0.000	0.000	0.000
90	A	91	THR	0	-0.026	-0.032	30.343	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.024	-0.012	30.414	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	93	ASN	0	-0.063	-0.032	30.966	0.001	0.001	0.000	0.000	0.000	0.000
93	A	94	GLY	0	0.092	0.067	28.964	0.002	0.002	0.000	0.000	0.000	0.000
94	A	95	ILE	0	0.009	0.002	25.869	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	96	VAL	0	-0.052	-0.029	26.491	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	97	GLU	-1	-0.912	-0.959	27.672	-0.120	-0.120	0.000	0.000	0.000	0.000
97	A	98	TYR	0	0.032	0.019	17.882	0.006	0.006	0.000	0.000	0.000	0.000
98	A	99	ASP	-1	-0.737	-0.846	23.075	-0.149	-0.149	0.000	0.000	0.000	0.000
99	A	100	THR	0	-0.036	-0.016	23.877	0.011	0.011	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.002	0.014	21.487	0.017	0.017	0.000	0.000	0.000	0.000
101	A	102	PHE	0	0.002	-0.002	15.454	0.006	0.006	0.000	0.000	0.000	0.000
102	A	103	ASP	-1	-0.856	-0.933	20.146	-0.099	-0.099	0.000	0.000	0.000	0.000
103	A	104	ASN	0	-0.086	-0.061	22.273	0.022	0.022	0.000	0.000	0.000	0.000
104	A	105	TYR	0	-0.072	-0.050	17.796	0.018	0.018	0.000	0.000	0.000	0.000
105	A	106	TYR	0	-0.021	-0.023	16.641	0.019	0.019	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.907	-0.963	17.566	-0.016	-0.016	0.000	0.000	0.000	0.000
107	A	108	THR	0	0.022	0.008	17.641	0.027	0.027	0.000	0.000	0.000	0.000
108	A	109	MET	0	0.017	0.024	12.002	0.033	0.033	0.000	0.000	0.000	0.000
109	A	110	VAL	0	-0.050	-0.022	13.365	0.018	0.018	0.000	0.000	0.000	0.000
110	A	111	GLU	-1	-0.864	-0.943	14.563	0.181	0.181	0.000	0.000	0.000	0.000
111	A	112	ALA	0	0.034	0.039	13.085	0.058	0.058	0.000	0.000	0.000	0.000
112	A	113	ILE	0	-0.054	-0.028	9.231	0.088	0.088	0.000	0.000	0.000	0.000
113	A	114	ASN	0	-0.071	-0.050	11.112	0.130	0.130	0.000	0.000	0.000	0.000
114	A	115	THR	0	-0.053	-0.035	13.688	0.065	0.065	0.000	0.000	0.000	0.000
115	A	116	GLY	0	-0.045	-0.005	10.582	0.066	0.066	0.000	0.000	0.000	0.000
116	A	117	ASP	-1	-0.853	-0.903	11.623	0.211	0.211	0.000	0.000	0.000	0.000
117	A	118	GLY	0	0.032	-0.013	9.788	-0.070	-0.070	0.000	0.000	0.000	0.000
118	A	119	GLU	-1	-0.928	-0.966	10.611	-0.097	-0.097	0.000	0.000	0.000	0.000
119	A	120	THR	0	0.014	-0.007	13.733	-0.075	-0.075	0.000	0.000	0.000	0.000
120	A	121	LEU	0	-0.056	-0.032	8.428	-0.068	-0.068	0.000	0.000	0.000	0.000
121	A	122	LYS	1	0.897	0.929	11.114	0.220	0.220	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.932	-0.943	12.115	-0.114	-0.114	0.000	0.000	0.000	0.000
123	A	124	GLY	0	0.058	0.021	15.067	-0.016	-0.016	0.000	0.000	0.000	0.000
124	A	125	ILE	0	-0.031	-0.024	10.647	-0.017	-0.017	0.000	0.000	0.000	0.000
125	A	126	THR	0	-0.048	-0.047	13.950	-0.031	-0.031	0.000	0.000	0.000	0.000
126	A	127	ASP	-1	-0.825	-0.879	15.903	-0.155	-0.155	0.000	0.000	0.000	0.000
127	A	128	LEU	0	-0.033	-0.017	15.839	0.004	0.004	0.000	0.000	0.000	0.000
128	A	129	ARG	1	0.851	0.916	14.391	0.459	0.459	0.000	0.000	0.000	0.000
129	A	130	GLY	0	0.019	0.014	17.616	0.009	0.009	0.000	0.000	0.000	0.000
130	A	131	GLU	-1	-0.887	-0.935	21.027	-0.153	-0.153	0.000	0.000	0.000	0.000
131	A	132	ILE	0	-0.052	-0.020	17.206	0.017	0.017	0.000	0.000	0.000	0.000
132	A	133	GLN	0	-0.036	-0.034	18.814	0.043	0.043	0.000	0.000	0.000	0.000
133	A	134	GLN	0	-0.003	0.008	22.676	0.011	0.011	0.000	0.000	0.000	0.000
134	A	135	ASN	0	-0.010	-0.028	24.118	0.023	0.023	0.000	0.000	0.000	0.000
135	A	136	GLN	0	0.008	0.007	21.573	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	137	LYS	1	0.890	0.952	25.548	0.187	0.187	0.000	0.000	0.000	0.000
137	A	138	TYR	0	-0.007	0.006	28.812	0.010	0.010	0.000	0.000	0.000	0.000
138	A	139	ALA	0	0.029	0.013	27.877	0.009	0.009	0.000	0.000	0.000	0.000
139	A	140	GLN	0	-0.009	-0.009	27.085	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	141	GLN	0	-0.001	0.015	30.904	0.009	0.009	0.000	0.000	0.000	0.000
141	A	142	LEU	0	-0.029	-0.023	32.952	0.010	0.010	0.000	0.000	0.000	0.000
142	A	143	ILE	0	0.015	0.003	31.817	0.009	0.009	0.000	0.000	0.000	0.000
143	A	144	GLU	-1	-0.900	-0.934	33.902	-0.134	-0.134	0.000	0.000	0.000	0.000
144	A	145	GLU	-1	-0.862	-0.923	36.841	-0.089	-0.089	0.000	0.000	0.000	0.000
145	A	146	LEU	0	-0.038	-0.015	36.114	0.008	0.008	0.000	0.000	0.000	0.000
146	A	147	THR	0	0.032	0.001	37.444	0.004	0.004	0.000	0.000	0.000	0.000
147	A	148	LYS	1	0.947	0.994	40.168	0.096	0.096	0.000	0.000	0.000	0.000
148	A	149	LEU	0	-0.051	-0.031	42.708	0.006	0.006	0.000	0.000	0.000	0.000
149	A	150	ARG	1	0.833	0.898	40.148	0.117	0.117	0.000	0.000	0.000	0.000
150	A	151	ASP	-1	-0.831	-0.915	42.932	-0.101	-0.101	0.000	0.000	0.000	0.000
151	A	152	SER	0	-0.086	-0.049	45.615	0.005	0.005	0.000	0.000	0.000	0.000
152	A	153	ILE	0	0.003	0.003	47.062	0.004	0.004	0.000	0.000	0.000	0.000
153	A	154	GLY	0	0.046	0.024	48.245	0.003	0.003	0.000	0.000	0.000	0.000
154	A	155	HIS	0	-0.019	-0.017	48.622	0.005	0.005	0.000	0.000	0.000	0.000
155	A	156	ASP	-1	-0.780	-0.860	52.293	-0.064	-0.064	0.000	0.000	0.000	0.000
156	A	157	VAL	0	-0.010	-0.011	51.219	0.003	0.003	0.000	0.000	0.000	0.000
157	A	158	ARG	1	0.909	0.960	49.724	0.078	0.078	0.000	0.000	0.000	0.000
158	A	159	ALA	0	-0.013	0.008	55.375	0.002	0.002	0.000	0.000	0.000	0.000
159	A	160	PHE	0	0.024	0.008	56.913	0.002	0.002	0.000	0.000	0.000	0.000
160	A	161	GLY	0	-0.002	-0.010	57.641	0.002	0.002	0.000	0.000	0.000	0.000
161	A	162	SER	0	0.014	0.012	58.859	0.002	0.002	0.000	0.000	0.000	0.000
162	A	163	ASN	0	-0.060	-0.050	61.617	0.003	0.003	0.000	0.000	0.000	0.000
163	A	164	LYS	1	0.918	0.960	59.327	0.058	0.058	0.000	0.000	0.000	0.000
164	A	165	GLU	-1	-0.943	-0.960	60.249	-0.055	-0.055	0.000	0.000	0.000	0.000
165	A	166	LEU	0	-0.025	-0.004	64.318	0.002	0.002	0.000	0.000	0.000	0.000
166	A	167	LEU	0	0.016	-0.003	66.770	0.002	0.002	0.000	0.000	0.000	0.000
167	A	168	GLN	0	0.037	0.009	65.233	0.001	0.001	0.000	0.000	0.000	0.000
168	A	169	SER	0	-0.021	-0.011	68.155	0.001	0.001	0.000	0.000	0.000	0.000
169	A	170	ILE	0	-0.048	-0.015	70.385	0.001	0.001	0.000	0.000	0.000	0.000
170	A	171	LEU	0	0.003	-0.003	69.744	0.001	0.001	0.000	0.000	0.000	0.000
171	A	172	LYS	1	0.881	0.930	69.960	0.043	0.043	0.000	0.000	0.000	0.000
172	A	173	ASN	0	-0.101	-0.048	73.216	0.001	0.001	0.000	0.000	0.000	0.000
173	A	174	GLN	0	-0.067	-0.053	75.919	0.001	0.001	0.000	0.000	0.000	0.000
174	A	175	GLY	0	-0.016	-0.006	76.836	0.001	0.001	0.000	0.000	0.000	0.000
175	A	176	ALA	0	-0.040	-0.005	73.134	0.000	0.000	0.000	0.000	0.000	0.000
176	A	177	ASP	-1	-0.877	-0.951	72.060	-0.039	-0.039	0.000	0.000	0.000	0.000
177	A	178	VAL	0	-0.007	-0.019	68.292	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	179	ASP	-1	-0.815	-0.883	66.836	-0.045	-0.045	0.000	0.000	0.000	0.000
179	A	180	ALA	0	-0.015	-0.003	66.039	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	181	ASP	-1	-0.755	-0.855	66.235	-0.043	-0.043	0.000	0.000	0.000	0.000
181	A	182	GLN	0	0.023	0.022	61.850	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	183	LYS	1	0.945	0.971	61.669	0.048	0.048	0.000	0.000	0.000	0.000
183	A	184	ARG	1	0.855	0.922	61.229	0.040	0.040	0.000	0.000	0.000	0.000
184	A	185	LEU	0	-0.030	-0.014	60.662	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	186	GLU	-1	-0.887	-0.939	56.290	-0.063	-0.063	0.000	0.000	0.000	0.000
186	A	187	GLU	-1	-0.952	-0.969	56.698	-0.054	-0.054	0.000	0.000	0.000	0.000
187	A	188	VAL	0	-0.046	-0.032	57.042	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	189	LEU	0	0.001	-0.005	55.179	0.000	0.000	0.000	0.000	0.000	0.000
189	A	190	GLY	0	-0.001	0.007	52.827	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	191	SER	0	-0.031	-0.028	51.280	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	192	VAL	0	0.044	0.030	50.068	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	193	ASN	0	-0.005	0.038	47.944	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	194	TYR	0	0.082	0.012	44.212	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	195	TYR	0	-0.044	-0.039	41.898	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	196	LYS	1	0.819	0.910	41.612	0.076	0.076	0.000	0.000	0.000	0.000
196	A	197	GLN	0	-0.051	-0.023	42.946	0.002	0.002	0.000	0.000	0.000	0.000
197	A	198	LEU	0	-0.016	0.001	39.675	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	199	GLU	-1	-0.901	-0.953	37.687	-0.089	-0.089	0.000	0.000	0.000	0.000
199	A	200	SER	0	0.021	-0.004	34.457	0.002	0.002	0.000	0.000	0.000	0.000
200	A	201	ASP	-1	-0.934	-0.956	35.617	-0.087	-0.087	0.000	0.000	0.000	0.000
201	A	202	GLY	0	0.000	-0.001	35.526	0.003	0.003	0.000	0.000	0.000	0.000
202	A	203	PHE	0	0.035	0.014	33.010	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	204	ASN	0	-0.014	0.001	38.594	0.006	0.006	0.000	0.000	0.000	0.000
204	A	205	VAL	0	0.049	0.036	41.050	0.004	0.004	0.000	0.000	0.000	0.000
205	A	206	MET	0	-0.017	0.008	40.348	0.003	0.003	0.000	0.000	0.000	0.000
206	A	207	LYS	1	0.836	0.902	43.173	0.070	0.070	0.000	0.000	0.000	0.000
207	A	208	GLY	0	0.014	0.035	46.052	0.004	0.004	0.000	0.000	0.000	0.000
208	A	209	ALA	0	0.027	0.017	48.766	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	210	ILE	0	0.023	0.012	48.967	0.000	0.000	0.000	0.000	0.000	0.000
210	A	211	LEU	0	-0.018	-0.010	53.150	0.002	0.002	0.000	0.000	0.000	0.000
211	A	212	GLY	0	0.019	0.008	56.875	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	213	LEU	0	-0.035	-0.034	58.644	0.002	0.002	0.000	0.000	0.000	0.000
213	A	214	PRO	0	-0.015	0.010	61.723	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	215	ILE	0	-0.016	-0.013	63.762	0.001	0.001	0.000	0.000	0.000	0.000
215	A	216	ILE	0	-0.015	-0.005	66.734	0.000	0.000	0.000	0.000	0.000	0.000
216	A	217	GLY	0	0.041	-0.003	68.666	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	218	GLY	0	-0.036	-0.012	67.940	0.000	0.000	0.000	0.000	0.000	0.000
218	A	219	ILE	0	-0.013	-0.001	62.895	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	220	ILE	0	-0.031	-0.023	59.523	0.001	0.001	0.000	0.000	0.000	0.000
220	A	221	VAL	0	0.018	0.007	58.503	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	222	GLY	0	0.021	0.003	55.276	0.001	0.001	0.000	0.000	0.000	0.000
222	A	223	VAL	0	-0.016	-0.014	55.175	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	224	ALA	0	0.039	0.039	51.717	0.001	0.001	0.000	0.000	0.000	0.000
224	A	225	ARG	1	0.954	0.950	53.393	0.047	0.047	0.000	0.000	0.000	0.000
225	A	226	ASP	-1	-0.871	-0.929	50.912	-0.058	-0.058	0.000	0.000	0.000	0.000
226	A	227	ASN	0	-0.019	-0.020	52.007	0.000	0.000	0.000	0.000	0.000	0.000
227	A	228	LEU	0	-0.024	-0.008	55.948	0.001	0.001	0.000	0.000	0.000	0.000
228	A	229	GLY	0	0.014	0.010	59.346	0.001	0.001	0.000	0.000	0.000	0.000
229	A	230	LYS	1	0.907	0.940	54.054	0.057	0.057	0.000	0.000	0.000	0.000
230	A	231	LEU	0	0.028	0.009	56.713	0.000	0.000	0.000	0.000	0.000	0.000
231	A	232	GLU	-1	-0.972	-0.970	60.736	-0.037	-0.037	0.000	0.000	0.000	0.000
232	A	233	PRO	0	0.060	0.025	63.364	0.001	0.001	0.000	0.000	0.000	0.000
233	A	234	LEU	0	0.016	0.011	60.775	0.001	0.001	0.000	0.000	0.000	0.000
234	A	235	LEU	0	-0.037	-0.033	61.122	0.001	0.001	0.000	0.000	0.000	0.000
235	A	236	ALA	0	-0.019	0.002	65.040	0.001	0.001	0.000	0.000	0.000	0.000
236	A	237	GLU	-1	-0.845	-0.928	67.718	-0.039	-0.039	0.000	0.000	0.000	0.000
237	A	238	LEU	0	-0.040	-0.014	63.266	0.001	0.001	0.000	0.000	0.000	0.000
238	A	239	ARG	1	0.918	0.964	64.820	0.040	0.040	0.000	0.000	0.000	0.000
239	A	240	GLN	0	-0.016	0.017	69.989	0.002	0.002	0.000	0.000	0.000	0.000
240	A	241	THR	0	0.002	-0.012	72.765	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	242	VAL	0	0.001	0.007	71.364	0.000	0.000	0.000	0.000	0.000	0.000
242	A	243	ASP	-1	-0.803	-0.889	74.740	-0.033	-0.033	0.000	0.000	0.000	0.000
243	A	244	TYR	0	0.067	0.008	74.020	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	245	LYS	1	0.878	0.937	73.047	0.032	0.032	0.000	0.000	0.000	0.000
245	A	246	VAL	0	0.026	0.008	69.784	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	247	THR	0	-0.024	-0.001	69.171	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	248	LEU	0	0.004	0.008	68.284	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	249	ASN	0	0.011	-0.016	65.871	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	250	ARG	1	0.812	0.882	64.756	0.039	0.039	0.000	0.000	0.000	0.000
250	A	251	VAL	0	0.000	0.009	63.288	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	252	VAL	0	0.001	-0.006	62.355	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	253	GLY	0	0.011	0.006	61.007	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	254	VAL	0	0.000	-0.001	58.390	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	255	ALA	0	0.001	0.007	57.426	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	256	TYR	0	0.011	-0.011	55.622	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	257	SER	0	-0.020	-0.024	55.203	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	258	ASN	0	-0.003	-0.011	53.105	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	259	ILE	0	0.023	0.005	50.915	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	260	ASN	0	0.003	0.002	50.722	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	261	GLU	-1	-0.703	-0.823	48.967	-0.082	-0.082	0.000	0.000	0.000	0.000
261	A	262	MET	0	-0.023	-0.009	47.209	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	263	HIS	0	-0.048	-0.011	45.833	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	264	LYS	1	0.855	0.914	45.010	0.071	0.071	0.000	0.000	0.000	0.000
264	A	265	ALA	0	0.009	0.014	43.330	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	266	LEU	0	-0.017	-0.017	41.461	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	267	ASP	-1	-0.844	-0.918	40.056	-0.120	-0.120	0.000	0.000	0.000	0.000
267	A	268	ASP	-1	-0.864	-0.926	39.188	-0.126	-0.126	0.000	0.000	0.000	0.000
268	A	269	ALA	0	0.015	0.000	37.422	-0.008	-0.008	0.000	0.000	0.000	0.000
269	A	270	ILE	0	-0.016	0.005	35.489	-0.008	-0.008	0.000	0.000	0.000	0.000
270	A	271	ASN	0	-0.046	-0.019	34.180	-0.016	-0.016	0.000	0.000	0.000	0.000
271	A	272	ALA	0	-0.023	0.001	32.901	-0.010	-0.010	0.000	0.000	0.000	0.000
272	A	273	LEU	0	-0.002	-0.024	31.608	-0.010	-0.010	0.000	0.000	0.000	0.000
273	A	274	THR	0	-0.006	-0.022	29.504	-0.007	-0.007	0.000	0.000	0.000	0.000
274	A	275	TYR	0	-0.017	-0.021	22.473	-0.011	-0.011	0.000	0.000	0.000	0.000
275	A	276	MET	0	-0.008	-0.005	25.781	-0.014	-0.014	0.000	0.000	0.000	0.000
276	A	277	SER	0	0.008	0.005	25.445	-0.016	-0.016	0.000	0.000	0.000	0.000
277	A	278	THR	0	-0.007	-0.004	22.814	-0.006	-0.006	0.000	0.000	0.000	0.000
278	A	279	GLN	0	0.081	0.054	19.421	-0.009	-0.009	0.000	0.000	0.000	0.000
279	A	280	TRP	0	0.019	-0.001	20.265	-0.033	-0.033	0.000	0.000	0.000	0.000
280	A	281	HIS	0	-0.050	-0.027	19.868	-0.019	-0.019	0.000	0.000	0.000	0.000
281	A	282	ASP	-1	-0.869	-0.938	17.651	-0.427	-0.427	0.000	0.000	0.000	0.000
282	A	283	LEU	0	-0.018	-0.004	15.857	-0.060	-0.060	0.000	0.000	0.000	0.000
283	A	284	ASP	-1	-0.774	-0.859	15.189	-0.478	-0.478	0.000	0.000	0.000	0.000
284	A	285	SER	0	0.001	0.004	14.416	-0.076	-0.076	0.000	0.000	0.000	0.000
285	A	286	GLN	0	-0.040	-0.034	11.600	-0.062	-0.062	0.000	0.000	0.000	0.000
286	A	287	TYR	0	-0.020	-0.036	10.397	-0.135	-0.135	0.000	0.000	0.000	0.000
287	A	288	SER	0	-0.044	-0.024	11.010	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	289	GLY	0	0.003	-0.001	8.200	-0.087	-0.087	0.000	0.000	0.000	0.000
289	A	290	VAL	0	-0.008	-0.008	6.329	-0.373	-0.373	0.000	0.000	0.000	0.000
290	A	291	LEU	0	-0.016	0.000	6.650	-0.136	-0.136	0.000	0.000	0.000	0.000
291	A	292	GLY	0	0.044	0.033	6.151	0.060	0.060	0.000	0.000	0.000	0.000
292	A	293	HIS	0	0.033	0.003	2.205	-2.717	-1.298	2.910	-1.443	-2.885	-0.006
293	A	294	ILE	0	-0.013	0.001	2.936	-1.388	-0.403	0.381	0.102	-1.468	-0.016
294	A	295	GLU	-1	-0.835	-0.914	5.362	-0.085	-0.037	-0.001	-0.004	-0.043	0.000
295	A	296	ASN	0	-0.048	-0.029	2.318	-2.040	-0.533	2.213	-1.329	-2.390	0.000
296	A	297	ALA	0	-0.040	-0.023	2.094	0.403	1.866	2.819	-1.424	-2.858	-0.003
297	A	298	ALA	0	-0.024	-0.020	3.254	0.841	0.744	0.077	0.275	-0.255	0.000
298	A	299	GLN	0	-0.065	-0.021	5.180	0.025	0.025	0.000	0.000	0.000	0.000
299	A	300	LYS	1	0.855	0.946	1.966	-22.533	-20.970	3.731	-2.184	-3.110	0.030
300	A	301	ALA	0	0.044	0.021	6.946	-0.776	-0.776	0.000	0.000	0.000	0.000
301	A	302	ASP	-1	-0.842	-0.944	8.279	1.211	1.211	0.000	0.000	0.000	0.000
302	A	303	GLN	0	0.035	0.020	9.630	0.019	0.019	0.000	0.000	0.000	0.000
303	A	304	ASN	0	-0.066	-0.041	9.213	-0.294	-0.294	0.000	0.000	0.000	0.000
304	A	305	LYS	1	0.861	0.956	5.488	-1.656	-1.656	0.000	0.000	0.000	0.000
305	A	306	PHE	0	0.052	0.028	4.183	-0.032	0.196	0.000	-0.020	-0.207	0.000
306	A	307	LYS	1	0.845	0.923	6.411	-0.789	-0.789	0.000	0.000	0.000	0.000
307	A	308	PHE	0	0.024	0.013	3.006	-1.833	-0.749	2.384	-0.644	-2.824	-0.007
308	A	309	LEU	0	0.039	0.026	6.126	-0.212	-0.212	0.000	0.000	0.000	0.000
309	A	310	LYS	1	0.876	0.954	7.346	-0.016	-0.016	0.000	0.000	0.000	0.000
310	A	311	PRO	0	-0.017	-0.006	9.247	0.008	0.008	0.000	0.000	0.000	0.000
311	A	312	ASN	0	0.004	0.004	8.347	0.146	0.146	0.000	0.000	0.000	0.000
312	A	313	LEU	0	0.035	0.009	11.161	0.034	0.034	0.000	0.000	0.000	0.000
313	A	314	ASN	0	-0.005	-0.012	13.021	0.034	0.034	0.000	0.000	0.000	0.000
314	A	315	ALA	0	0.009	0.018	14.734	0.025	0.025	0.000	0.000	0.000	0.000
315	A	316	ALA	0	0.008	0.010	15.178	0.020	0.020	0.000	0.000	0.000	0.000
316	A	317	LYS	1	0.844	0.933	16.904	0.148	0.148	0.000	0.000	0.000	0.000
317	A	318	ASP	-1	-0.908	-0.961	19.113	-0.129	-0.129	0.000	0.000	0.000	0.000
318	A	319	SER	0	-0.080	-0.053	19.590	0.004	0.004	0.000	0.000	0.000	0.000
319	A	320	TRP	0	-0.004	-0.034	17.910	0.030	0.030	0.000	0.000	0.000	0.000
320	A	321	LYS	1	0.806	0.886	22.335	0.142	0.142	0.000	0.000	0.000	0.000
321	A	322	THR	0	-0.006	0.005	24.703	0.020	0.020	0.000	0.000	0.000	0.000
322	A	323	LEU	0	0.011	0.008	23.159	0.009	0.009	0.000	0.000	0.000	0.000
323	A	324	ARG	1	0.862	0.929	26.357	0.126	0.126	0.000	0.000	0.000	0.000
324	A	325	THR	0	-0.025	-0.026	28.165	0.014	0.014	0.000	0.000	0.000	0.000
325	A	326	ASP	-1	-0.785	-0.872	29.818	-0.127	-0.127	0.000	0.000	0.000	0.000
326	A	327	ALA	0	-0.016	-0.012	29.930	0.006	0.006	0.000	0.000	0.000	0.000
327	A	328	VAL	0	-0.036	-0.027	31.879	0.006	0.006	0.000	0.000	0.000	0.000
328	A	329	THR	0	-0.007	-0.004	34.260	0.008	0.008	0.000	0.000	0.000	0.000
329	A	330	LEU	0	-0.035	0.002	34.088	0.005	0.005	0.000	0.000	0.000	0.000
330	A	331	LYS	1	0.876	0.938	33.656	0.113	0.113	0.000	0.000	0.000	0.000
331	A	332	GLU	-1	-0.966	-0.975	37.636	-0.072	-0.072	0.000	0.000	0.000	0.000
332	A	333	GLY	0	0.030	0.010	39.688	0.004	0.004	0.000	0.000	0.000	0.000
333	A	334	ILE	0	-0.040	-0.043	37.944	0.003	0.003	0.000	0.000	0.000	0.000
334	A	335	LYS	1	0.900	0.939	40.449	0.080	0.080	0.000	0.000	0.000	0.000
335	A	336	GLU	-1	-0.860	-0.908	43.684	-0.062	-0.062	0.000	0.000	0.000	0.000
336	A	337	LEU	0	-0.085	-0.014	43.470	0.002	0.002	0.000	0.000	0.000	0.000
337	A	338	LYS	1	0.830	0.887	47.024	0.052	0.052	0.000	0.000	0.000	0.000
338	A	339	VAL	0	-0.026	0.013	50.808	0.001	0.001	0.000	0.000	0.000	0.000
339	A	340	GLU	-1	-0.854	-0.908	53.602	-0.048	-0.048	0.000	0.000	0.000	0.000
340	A	341	THR	0	0.022	0.023	56.635	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:2:LEU)