FMO DATABASE

FMODB ID: 4JJ5N

Calculation Name: 5NCK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5NCK

Chain ID: A

ChEMBL ID:

UniProt ID: Q8RDN7

Base Structure: X-ray

Registration Date: 2023-09-21

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	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	291
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3974793.310412
FMO2-HF: Nuclear repulsion	3864250.400827
FMO2-HF: Total energy	-110542.909584
FMO2-MP2: Total energy	-110869.018221

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.
-10.038	-4.77	11.152	-5.958	-10.46	-0.035

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 : 0.014

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	ILE	0	0.017	0.014	3.848	-2.248	0.599	-0.013	-1.571	-1.262	0.006
4	A	4	LEU	0	-0.002	0.015	6.664	0.234	0.234	0.000	0.000	0.000	0.000
5	A	5	ALA	0	-0.002	0.005	9.425	0.096	0.096	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.016	-0.028	12.657	0.085	0.085	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.773	-0.873	16.243	-0.500	-0.500	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.026	-0.020	19.642	0.040	0.040	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.084	0.047	22.346	0.020	0.020	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.015	0.003	25.605	0.004	0.004	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.038	-0.023	28.251	0.013	0.013	0.000	0.000	0.000	0.000
12	A	12	MET	0	-0.039	-0.004	24.769	0.022	0.022	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.031	0.029	19.614	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.822	0.900	18.556	0.461	0.461	0.000	0.000	0.000	0.000
15	A	15	TYR	0	0.021	-0.004	14.682	-0.015	-0.015	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.042	0.014	13.022	0.089	0.089	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.011	0.014	6.882	-0.104	-0.104	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.003	-0.003	8.734	0.287	0.287	0.000	0.000	0.000	0.000
19	A	19	SER	0	0.052	0.016	5.937	-0.620	-0.620	0.000	0.000	0.000	0.000
20	A	20	PHE	0	0.033	-0.004	2.305	-3.012	-3.190	6.229	-2.076	-3.975	-0.018
21	A	21	ASP	-1	-0.827	-0.891	6.083	-0.874	-0.874	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.025	0.018	9.366	0.268	0.268	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.835	0.901	10.257	0.923	0.923	0.000	0.000	0.000	0.000
24	A	24	ILE	0	0.005	-0.003	10.516	-0.216	-0.216	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.015	-0.003	6.898	0.076	0.076	0.000	0.000	0.000	0.000
26	A	26	SER	0	0.022	0.010	11.108	0.168	0.168	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.070	-0.041	13.419	-0.080	-0.080	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.814	-0.883	15.767	-0.342	-0.342	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.933	0.944	18.002	0.258	0.258	0.000	0.000	0.000	0.000
30	A	30	ILE	0	0.035	0.036	21.069	0.026	0.026	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.951	0.950	23.074	0.191	0.191	0.000	0.000	0.000	0.000
32	A	32	THR	0	0.006	-0.014	25.412	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.830	-0.887	26.425	-0.195	-0.195	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.039	0.025	29.272	0.005	0.005	0.000	0.000	0.000	0.000
35	A	35	SER	0	0.065	0.026	30.232	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.876	0.921	30.132	0.176	0.176	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.020	0.013	30.473	0.001	0.001	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.003	-0.005	25.214	-0.014	-0.014	0.000	0.000	0.000	0.000
39	A	39	ASN	0	0.025	0.007	25.676	-0.023	-0.023	0.000	0.000	0.000	0.000
40	A	40	ASN	0	0.011	-0.002	25.418	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.015	0.001	22.360	-0.015	-0.015	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.018	0.003	21.262	-0.033	-0.033	0.000	0.000	0.000	0.000
43	A	43	ASN	0	0.023	0.010	20.541	-0.031	-0.031	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.778	0.893	20.819	0.244	0.244	0.000	0.000	0.000	0.000
45	A	45	ILE	0	0.026	0.005	16.212	-0.025	-0.025	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.787	-0.845	16.056	-0.419	-0.419	0.000	0.000	0.000	0.000
47	A	47	ASN	0	-0.042	-0.032	16.333	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.020	-0.006	13.825	-0.016	-0.016	0.000	0.000	0.000	0.000
49	A	49	PHE	0	0.019	0.004	9.359	-0.062	-0.062	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.881	0.911	11.445	0.280	0.280	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.816	0.915	11.825	0.480	0.480	0.000	0.000	0.000	0.000
52	A	52	TYR	0	-0.014	-0.024	8.359	0.038	0.038	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.843	0.919	7.413	0.421	0.421	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.792	-0.882	6.788	-0.713	-0.713	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.067	-0.037	4.426	-0.037	0.122	-0.001	-0.016	-0.143	0.000
56	A	56	ASN	0	-0.043	-0.022	2.503	-2.625	-1.363	1.335	-0.792	-1.804	-0.007
57	A	57	PRO	0	-0.010	0.009	2.622	-3.027	-2.318	2.127	-1.088	-1.748	-0.014
58	A	58	VAL	0	0.018	-0.009	2.518	-0.149	0.237	1.476	-0.412	-1.450	-0.002
59	A	59	GLY	0	0.039	0.016	5.036	0.355	0.438	-0.001	-0.003	-0.078	0.000
60	A	60	ILE	0	-0.064	-0.036	8.440	-0.177	-0.177	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.024	0.009	11.245	0.119	0.119	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.049	-0.029	13.156	0.024	0.024	0.000	0.000	0.000	0.000
63	A	63	SER	0	0.047	-0.002	16.783	0.050	0.050	0.000	0.000	0.000	0.000
64	A	64	GLY	0	-0.002	-0.017	19.481	0.001	0.001	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.008	0.006	22.690	0.022	0.022	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.016	0.009	26.474	0.001	0.001	0.000	0.000	0.000	0.000
67	A	67	GLN	0	-0.023	-0.026	28.026	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	68	ILE	0	0.005	-0.012	23.388	0.003	0.003	0.000	0.000	0.000	0.000
69	A	69	ASN	0	0.057	0.036	25.957	-0.016	-0.016	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.029	0.003	22.331	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	71	MET	0	-0.052	-0.014	21.057	-0.025	-0.025	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.042	-0.016	22.070	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.015	0.015	21.004	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.884	0.938	21.843	0.206	0.206	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.013	0.018	25.340	0.004	0.004	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.071	-0.048	27.458	0.013	0.013	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.057	0.031	30.896	0.015	0.015	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.029	0.022	31.486	-0.016	-0.016	0.000	0.000	0.000	0.000
79	A	79	ASN	0	0.015	0.002	33.647	0.009	0.009	0.000	0.000	0.000	0.000
80	A	80	PRO	0	0.033	0.028	33.520	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.027	-0.023	30.300	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	ILE	0	-0.050	-0.008	27.241	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	PRO	0	0.048	0.021	31.434	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	84	ASN	0	0.005	-0.010	31.169	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	85	TRP	0	0.003	0.010	22.420	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	86	ILE	0	0.021	0.007	28.588	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.019	0.015	29.974	0.013	0.013	0.000	0.000	0.000	0.000
88	A	88	THR	0	-0.027	-0.023	24.339	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	ASN	0	-0.021	-0.011	23.086	-0.025	-0.025	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.058	0.023	19.361	0.004	0.004	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.008	0.023	17.625	-0.024	-0.024	0.000	0.000	0.000	0.000
92	A	92	LYS	1	1.018	1.009	18.620	0.205	0.205	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.006	-0.002	20.464	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.025	-0.019	16.133	0.005	0.005	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.799	-0.884	15.126	-0.548	-0.548	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.964	-0.973	16.515	-0.236	-0.236	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.815	0.916	17.955	0.373	0.373	0.000	0.000	0.000	0.000
98	A	98	TYR	0	-0.055	-0.074	12.739	0.019	0.019	0.000	0.000	0.000	0.000
99	A	99	ASN	0	-0.039	-0.001	12.463	-0.030	-0.030	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.012	0.020	7.746	-0.037	-0.037	0.000	0.000	0.000	0.000
101	A	101	PRO	0	0.008	0.008	9.498	0.088	0.088	0.000	0.000	0.000	0.000
102	A	102	ILE	0	-0.033	-0.020	11.433	-0.134	-0.134	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.018	-0.005	13.999	0.075	0.075	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.021	-0.009	16.248	-0.024	-0.024	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.725	-0.856	19.298	-0.328	-0.328	0.000	0.000	0.000	0.000
106	A	106	ASN	0	0.004	0.008	21.397	-0.016	-0.016	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.841	-0.930	23.234	-0.330	-0.330	0.000	0.000	0.000	0.000
108	A	108	VAL	0	0.031	0.027	23.713	-0.021	-0.021	0.000	0.000	0.000	0.000
109	A	109	ASN	0	-0.005	-0.018	23.167	0.011	0.011	0.000	0.000	0.000	0.000
110	A	110	CYS	0	-0.081	-0.008	19.542	-0.036	-0.036	0.000	0.000	0.000	0.000
111	A	111	VAL	0	0.012	-0.009	19.981	-0.029	-0.029	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.004	-0.004	21.860	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.015	-0.001	18.298	0.006	0.006	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.023	0.017	17.256	-0.041	-0.041	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.754	-0.889	18.318	-0.334	-0.334	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.868	0.950	19.378	0.339	0.339	0.000	0.000	0.000	0.000
117	A	117	TRP	0	-0.054	-0.001	9.431	0.021	0.021	0.000	0.000	0.000	0.000
118	A	118	VAL	0	-0.023	-0.023	14.176	0.017	0.017	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.015	0.021	17.434	0.020	0.020	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.101	-0.072	20.962	0.022	0.022	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.038	0.004	22.795	0.026	0.026	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.811	0.923	17.850	0.295	0.295	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.838	-0.914	20.586	-0.238	-0.238	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.053	-0.007	23.349	0.023	0.023	0.000	0.000	0.000	0.000
125	A	125	SER	0	0.033	0.005	24.259	-0.021	-0.021	0.000	0.000	0.000	0.000
126	A	126	ASN	0	-0.028	-0.006	25.968	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	127	PHE	0	-0.011	-0.004	23.264	0.008	0.008	0.000	0.000	0.000	0.000
128	A	128	ILE	0	0.038	0.036	28.972	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	129	CYS	0	-0.030	-0.012	26.288	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.002	0.006	28.461	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	131	THR	0	-0.013	-0.009	27.317	0.001	0.001	0.000	0.000	0.000	0.000
132	A	132	ILE	0	0.024	0.013	30.365	0.008	0.008	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.040	0.032	32.198	0.007	0.007	0.000	0.000	0.000	0.000
134	A	134	THR	0	-0.003	-0.029	32.733	0.008	0.008	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.058	0.039	34.155	0.010	0.010	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.074	-0.045	34.211	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.030	0.026	31.704	0.005	0.005	0.000	0.000	0.000	0.000
138	A	138	GLY	0	-0.009	-0.023	29.129	0.001	0.001	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.032	0.040	26.318	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.015	-0.015	27.400	0.011	0.011	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.031	0.001	22.769	-0.014	-0.014	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.040	0.005	26.615	0.017	0.017	0.000	0.000	0.000	0.000
143	A	143	ASN	0	0.008	-0.011	27.069	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	144	ASN	0	-0.012	-0.018	21.993	-0.018	-0.018	0.000	0.000	0.000	0.000
145	A	145	GLN	0	-0.019	0.000	20.330	-0.022	-0.022	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.006	0.000	22.549	0.014	0.014	0.000	0.000	0.000	0.000
147	A	147	PHE	0	0.013	0.002	24.578	0.004	0.004	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.864	0.910	20.537	0.360	0.360	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.033	0.024	28.238	0.006	0.006	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.905	-0.965	30.962	-0.170	-0.170	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.041	-0.023	32.186	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	152	PHE	0	-0.035	-0.032	27.271	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	153	VAL	0	-0.006	0.011	29.244	-0.014	-0.014	0.000	0.000	0.000	0.000
154	A	154	ALA	0	-0.022	-0.001	31.316	0.011	0.011	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.065	0.027	30.557	-0.013	-0.013	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.847	-0.897	31.965	-0.186	-0.186	0.000	0.000	0.000	0.000
157	A	157	PHE	0	0.013	-0.024	31.872	0.012	0.012	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.025	0.022	36.148	0.009	0.009	0.000	0.000	0.000	0.000
159	A	159	HIS	1	0.830	0.896	36.132	0.163	0.163	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.026	0.013	39.285	0.006	0.006	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.013	-0.010	41.921	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	ILE	0	0.010	0.010	43.928	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.949	0.959	46.724	0.076	0.076	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.789	0.886	48.574	0.091	0.091	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.027	0.023	48.163	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.802	-0.891	41.466	-0.130	-0.130	0.000	0.000	0.000	0.000
167	A	167	PHE	0	-0.018	0.004	37.584	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.779	-0.905	36.097	-0.166	-0.166	0.000	0.000	0.000	0.000
169	A	169	GLN	0	-0.084	-0.023	40.210	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	PHE	0	-0.007	-0.020	43.049	0.006	0.006	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.049	0.029	40.410	0.003	0.003	0.000	0.000	0.000	0.000
172	A	172	SER	0	0.008	0.019	37.366	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	173	THR	0	0.003	-0.016	35.755	0.009	0.009	0.000	0.000	0.000	0.000
174	A	174	THR	0	-0.045	-0.036	37.542	0.005	0.005	0.000	0.000	0.000	0.000
175	A	175	ALA	0	-0.001	0.025	39.545	0.007	0.007	0.000	0.000	0.000	0.000
176	A	176	LEU	0	0.016	0.021	40.613	0.006	0.006	0.000	0.000	0.000	0.000
177	A	177	ILE	0	-0.023	-0.012	38.723	0.006	0.006	0.000	0.000	0.000	0.000
178	A	178	ARG	1	0.767	0.866	42.979	0.108	0.108	0.000	0.000	0.000	0.000
179	A	179	LEU	0	-0.004	0.003	45.083	0.005	0.005	0.000	0.000	0.000	0.000
180	A	180	VAL	0	0.018	-0.002	45.735	0.005	0.005	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.813	0.916	46.868	0.091	0.091	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.802	-0.899	48.750	-0.086	-0.086	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.783	0.885	50.930	0.084	0.084	0.000	0.000	0.000	0.000
184	A	184	THR	0	-0.007	-0.001	50.140	0.003	0.003	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.022	0.029	52.315	0.002	0.002	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.836	0.917	48.949	0.070	0.070	0.000	0.000	0.000	0.000
187	A	187	THR	0	0.001	-0.009	43.424	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.015	0.015	43.239	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	ASN	0	0.020	-0.002	37.714	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.035	0.016	37.734	-0.008	-0.008	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.809	0.884	36.568	0.108	0.108	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.811	-0.920	38.632	-0.101	-0.101	0.000	0.000	0.000	0.000
193	A	193	ILE	0	-0.025	0.004	41.949	0.005	0.005	0.000	0.000	0.000	0.000
194	A	194	PHE	0	0.073	0.020	40.268	0.004	0.004	0.000	0.000	0.000	0.000
195	A	195	ASP	-1	-0.843	-0.894	41.215	-0.096	-0.096	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.024	-0.015	43.598	0.005	0.005	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.790	-0.870	44.296	-0.089	-0.089	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.853	0.918	40.261	0.102	0.102	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.879	0.955	45.969	0.066	0.066	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.932	-0.964	49.145	-0.056	-0.056	0.000	0.000	0.000	0.000
201	A	201	ILE	0	-0.030	-0.007	50.524	0.002	0.002	0.000	0.000	0.000	0.000
202	A	202	LEU	0	0.054	0.030	51.237	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.805	-0.921	52.207	-0.072	-0.072	0.000	0.000	0.000	0.000
204	A	204	TYR	0	0.011	-0.010	47.044	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	205	GLN	0	0.041	0.025	48.138	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.918	-0.939	49.171	-0.068	-0.068	0.000	0.000	0.000	0.000
207	A	207	ILE	0	-0.010	-0.005	46.921	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	208	ILE	0	-0.015	-0.009	43.449	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	209	SER	0	-0.021	-0.028	45.294	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.830	-0.891	47.480	-0.086	-0.086	0.000	0.000	0.000	0.000
211	A	211	TRP	0	-0.029	-0.023	37.892	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	212	ILE	0	0.001	-0.004	42.017	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.793	-0.871	43.583	-0.088	-0.088	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.013	0.000	44.418	0.003	0.003	0.000	0.000	0.000	0.000
215	A	215	LEU	0	0.013	-0.009	37.399	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	216	THR	0	0.000	-0.021	40.699	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.804	-0.885	42.736	-0.091	-0.091	0.000	0.000	0.000	0.000
218	A	218	GLY	0	0.032	0.015	41.282	0.001	0.001	0.000	0.000	0.000	0.000
219	A	219	LEU	0	-0.001	-0.007	35.957	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	220	SER	0	-0.037	-0.024	39.600	0.000	0.000	0.000	0.000	0.000	0.000
221	A	221	SER	0	-0.006	-0.005	42.316	0.003	0.003	0.000	0.000	0.000	0.000
222	A	222	ILE	0	0.002	0.004	35.763	0.000	0.000	0.000	0.000	0.000	0.000
223	A	223	ILE	0	-0.003	-0.012	38.236	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	224	TYR	0	-0.034	-0.034	39.686	0.003	0.003	0.000	0.000	0.000	0.000
225	A	225	CYS	0	-0.082	-0.027	39.396	0.003	0.003	0.000	0.000	0.000	0.000
226	A	226	PHE	0	-0.017	-0.018	34.458	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	227	ASN	0	-0.036	-0.006	36.957	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	PRO	0	-0.020	0.009	33.814	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	229	ALA	0	0.054	0.016	33.342	0.004	0.004	0.000	0.000	0.000	0.000
230	A	230	ASN	0	-0.043	-0.018	30.340	0.006	0.006	0.000	0.000	0.000	0.000
231	A	231	ILE	0	0.019	0.009	31.607	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	232	ILE	0	-0.021	-0.003	25.493	0.004	0.004	0.000	0.000	0.000	0.000
233	A	233	LEU	0	0.026	0.013	29.630	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	GLY	0	0.043	0.006	28.491	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	235	GLY	0	0.028	0.016	29.152	0.000	0.000	0.000	0.000	0.000	0.000
236	A	236	GLY	0	0.026	0.009	29.959	0.011	0.011	0.000	0.000	0.000	0.000
237	A	237	VAL	0	0.000	-0.002	33.123	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	238	ILE	0	-0.014	0.002	31.897	0.007	0.007	0.000	0.000	0.000	0.000
239	A	239	GLU	-1	-0.953	-0.972	29.112	-0.214	-0.214	0.000	0.000	0.000	0.000
240	A	240	GLN	0	-0.035	-0.016	32.362	0.012	0.012	0.000	0.000	0.000	0.000
241	A	241	GLY	0	0.014	0.022	33.079	0.008	0.008	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.855	-0.938	34.096	-0.101	-0.101	0.000	0.000	0.000	0.000
243	A	243	PRO	0	0.064	0.032	35.708	0.002	0.002	0.000	0.000	0.000	0.000
244	A	244	LEU	0	-0.029	-0.004	36.958	0.005	0.005	0.000	0.000	0.000	0.000
245	A	245	ILE	0	0.004	0.000	33.159	0.001	0.001	0.000	0.000	0.000	0.000
246	A	246	ASN	0	-0.028	-0.020	37.003	0.004	0.004	0.000	0.000	0.000	0.000
247	A	247	ARG	1	0.825	0.880	39.904	0.096	0.096	0.000	0.000	0.000	0.000
248	A	248	ILE	0	0.015	0.010	37.558	0.003	0.003	0.000	0.000	0.000	0.000
249	A	249	LYS	1	0.914	0.972	38.655	0.095	0.095	0.000	0.000	0.000	0.000
250	A	250	ASN	0	0.005	-0.016	40.535	0.004	0.004	0.000	0.000	0.000	0.000
251	A	251	SER	0	-0.050	-0.027	44.012	0.003	0.003	0.000	0.000	0.000	0.000
252	A	252	LEU	0	0.022	0.006	39.285	0.003	0.003	0.000	0.000	0.000	0.000
253	A	253	PHE	0	0.031	-0.004	40.173	0.003	0.003	0.000	0.000	0.000	0.000
254	A	254	LYS	1	0.834	0.925	44.904	0.083	0.083	0.000	0.000	0.000	0.000
255	A	255	LYS	1	0.795	0.906	45.708	0.095	0.095	0.000	0.000	0.000	0.000
256	A	256	ILE	0	0.009	0.028	41.946	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	GLY	0	0.045	0.027	45.987	0.003	0.003	0.000	0.000	0.000	0.000
258	A	258	PRO	0	0.013	-0.013	45.905	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	259	GLN	0	0.028	-0.006	44.413	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	260	PHE	0	0.002	0.016	41.886	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	261	LYS	1	0.837	0.892	41.072	0.074	0.074	0.000	0.000	0.000	0.000
262	A	262	GLU	-1	-0.877	-0.913	41.501	-0.078	-0.078	0.000	0.000	0.000	0.000
263	A	263	LYS	1	0.854	0.915	37.441	0.088	0.088	0.000	0.000	0.000	0.000
264	A	264	LEU	0	-0.015	0.022	36.084	-0.007	-0.007	0.000	0.000	0.000	0.000
265	A	265	ASN	0	-0.024	-0.015	32.910	0.009	0.009	0.000	0.000	0.000	0.000
266	A	266	ILE	0	-0.006	-0.012	34.089	-0.007	-0.007	0.000	0.000	0.000	0.000
267	A	267	THR	0	-0.023	-0.014	28.779	0.006	0.006	0.000	0.000	0.000	0.000
268	A	268	GLN	0	0.033	0.022	29.193	0.001	0.001	0.000	0.000	0.000	0.000
269	A	269	ALA	0	-0.001	-0.016	25.393	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	270	LYS	1	0.865	0.924	22.955	0.236	0.236	0.000	0.000	0.000	0.000
271	A	271	LEU	0	0.010	0.018	17.979	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	272	GLY	0	0.053	0.033	21.340	-0.010	-0.010	0.000	0.000	0.000	0.000
273	A	273	ASN	0	-0.012	-0.018	22.752	-0.045	-0.045	0.000	0.000	0.000	0.000
274	A	274	ASN	0	0.010	0.006	17.773	-0.038	-0.038	0.000	0.000	0.000	0.000
275	A	275	ALA	0	0.008	0.024	17.933	-0.064	-0.064	0.000	0.000	0.000	0.000
276	A	276	GLY	0	0.061	0.035	18.552	-0.034	-0.034	0.000	0.000	0.000	0.000
277	A	277	MET	0	0.003	-0.002	14.297	-0.015	-0.015	0.000	0.000	0.000	0.000
278	A	278	ILE	0	0.023	0.035	13.815	-0.125	-0.125	0.000	0.000	0.000	0.000
279	A	279	GLY	0	0.061	0.021	14.186	-0.074	-0.074	0.000	0.000	0.000	0.000
280	A	280	ALA	0	-0.007	-0.003	15.479	0.002	0.002	0.000	0.000	0.000	0.000
281	A	281	SER	0	-0.018	-0.036	10.454	-0.104	-0.104	0.000	0.000	0.000	0.000
282	A	282	TYR	0	-0.058	-0.036	11.250	-0.122	-0.122	0.000	0.000	0.000	0.000
283	A	283	LEU	0	0.025	0.005	13.331	0.015	0.015	0.000	0.000	0.000	0.000
284	A	284	LEU	0	-0.032	0.001	8.712	0.050	0.050	0.000	0.000	0.000	0.000
285	A	285	LEU	0	0.000	0.004	6.699	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	286	GLU	-1	-0.838	-0.894	10.644	-0.333	-0.333	0.000	0.000	0.000	0.000
287	A	287	LYS	1	0.794	0.887	13.344	0.624	0.624	0.000	0.000	0.000	0.000
288	A	288	ILE	0	0.002	0.001	7.530	0.095	0.095	0.000	0.000	0.000	0.000
289	A	289	ASN	0	-0.080	-0.044	8.954	0.201	0.201	0.000	0.000	0.000	0.000
290	A	290	LYS	1	0.830	0.909	12.288	0.449	0.449	0.000	0.000	0.000	0.000
291	A	291	ARG	1	0.995	1.005	12.204	0.076	0.076	0.000	0.000	0.000	0.000

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