FMO DATABASE

FMODB ID: R8K88

Calculation Name: 1NQK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1NQK

Chain ID: A

ChEMBL ID:

UniProt ID: P80645

Base Structure: X-ray

Registration Date: 2023-09-23

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	345
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5350169.5684
FMO2-HF: Nuclear repulsion	5219429.145313
FMO2-HF: Total energy	-130740.423087
FMO2-MP2: Total energy	-131130.299276

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.
-15.61	-9.874	1.35	-2.284	-4.799	-0.007

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 : -0.054 / q_NPA : -0.028

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	LEU	0	-0.049	-0.030	2.746	-0.502	2.305	0.237	-1.067	-1.976	0.003
4	A	4	ASN	0	-0.035	-0.019	5.024	0.292	0.404	-0.001	-0.008	-0.103	0.000
5	A	5	MET	0	0.027	0.026	8.077	0.228	0.228	0.000	0.000	0.000	0.000
6	A	6	PHE	0	-0.014	-0.011	10.793	0.161	0.161	0.000	0.000	0.000	0.000
7	A	7	TRP	0	0.028	0.022	13.958	-0.032	-0.032	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.016	-0.020	17.454	0.059	0.059	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.014	0.009	20.535	-0.016	-0.016	0.000	0.000	0.000	0.000
10	A	10	PRO	0	-0.008	0.000	23.985	0.023	0.023	0.000	0.000	0.000	0.000
11	A	11	THR	0	0.013	-0.015	26.616	0.003	0.003	0.000	0.000	0.000	0.000
12	A	12	HIS	0	-0.005	-0.011	26.754	0.011	0.011	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.014	0.017	30.458	0.006	0.006	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.768	-0.860	28.023	-0.233	-0.233	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.030	0.013	29.859	0.014	0.014	0.000	0.000	0.000	0.000
16	A	16	HIS	0	-0.088	-0.058	29.873	-0.026	-0.026	0.000	0.000	0.000	0.000
17	A	17	TYR	0	-0.015	0.007	31.028	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.016	0.016	27.296	0.007	0.007	0.000	0.000	0.000	0.000
19	A	19	GLY	0	-0.013	-0.020	31.694	0.005	0.005	0.000	0.000	0.000	0.000
20	A	20	THR	0	0.009	0.007	34.649	0.009	0.009	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.897	-0.917	35.996	-0.105	-0.105	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.932	-0.959	38.397	-0.123	-0.123	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.022	0.002	36.151	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.085	-0.053	34.466	-0.016	-0.016	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.799	0.840	30.117	0.206	0.206	0.000	0.000	0.000	0.000
26	A	26	PRO	0	-0.003	0.005	33.920	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.024	-0.017	30.432	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.777	-0.884	33.342	-0.112	-0.112	0.000	0.000	0.000	0.000
29	A	29	HIS	0	-0.028	-0.021	31.304	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.061	0.029	31.680	-0.012	-0.012	0.000	0.000	0.000	0.000
31	A	31	TYR	0	-0.046	-0.059	28.722	-0.023	-0.023	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.005	-0.007	27.585	-0.021	-0.021	0.000	0.000	0.000	0.000
33	A	33	GLN	0	-0.019	-0.031	27.111	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	34	GLN	0	-0.023	-0.010	27.341	-0.028	-0.028	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.001	0.003	23.087	-0.030	-0.030	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.004	0.007	22.834	-0.038	-0.038	0.000	0.000	0.000	0.000
37	A	37	GLN	0	-0.006	-0.013	22.592	-0.022	-0.022	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.010	0.010	23.330	-0.028	-0.028	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.016	0.000	18.661	-0.053	-0.053	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.758	-0.885	18.446	-0.376	-0.376	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.915	0.950	19.336	0.383	0.383	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.046	-0.020	18.334	-0.032	-0.032	0.000	0.000	0.000	0.000
43	A	43	GLY	0	-0.032	-0.006	15.355	-0.093	-0.093	0.000	0.000	0.000	0.000
44	A	44	TYR	0	-0.040	-0.027	13.716	-0.152	-0.152	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.007	-0.003	10.788	0.030	0.030	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.015	-0.015	13.325	0.127	0.127	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.040	-0.001	16.187	-0.063	-0.063	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.020	-0.007	17.924	0.050	0.050	0.000	0.000	0.000	0.000
49	A	49	ILE	0	-0.027	-0.009	19.485	-0.020	-0.020	0.000	0.000	0.000	0.000
50	A	50	PRO	0	-0.012	0.000	23.233	0.032	0.032	0.000	0.000	0.000	0.000
51	A	51	THR	0	0.015	-0.006	24.927	0.011	0.011	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.014	0.003	27.579	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.831	0.905	30.907	-0.015	-0.015	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.030	-0.014	31.240	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	CYS	0	-0.071	-0.008	29.309	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.905	-0.936	31.432	-0.063	-0.063	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.860	-0.956	30.412	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.037	0.013	25.574	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	59	TRP	0	-0.063	-0.037	26.313	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.004	-0.007	28.169	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.046	0.037	27.029	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.013	0.006	24.581	-0.013	-0.013	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.002	-0.012	26.199	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	64	SER	0	-0.092	-0.047	28.692	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	65	MET	0	0.032	0.023	25.918	-0.016	-0.016	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.058	-0.014	25.639	-0.016	-0.016	0.000	0.000	0.000	0.000
67	A	67	PRO	0	-0.032	-0.021	26.638	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.030	0.007	27.767	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	69	THR	0	0.008	0.015	22.594	-0.022	-0.022	0.000	0.000	0.000	0.000
70	A	70	GLN	0	-0.058	-0.040	22.465	0.040	0.040	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.841	0.915	15.916	0.619	0.619	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.070	0.005	17.248	0.001	0.001	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.866	0.935	14.436	0.057	0.057	0.000	0.000	0.000	0.000
74	A	74	PHE	0	0.008	0.002	18.041	-0.034	-0.034	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.022	0.000	15.457	0.044	0.044	0.000	0.000	0.000	0.000
76	A	76	VAL	0	0.043	0.017	18.984	-0.018	-0.018	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.016	-0.001	22.103	0.031	0.031	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.008	0.002	23.374	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.877	0.926	25.419	-0.041	-0.041	0.000	0.000	0.000	0.000
80	A	80	PRO	0	0.014	-0.016	27.051	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	81	SER	0	0.031	0.013	29.921	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.014	0.014	32.416	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	83	THR	0	0.004	0.009	31.184	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	84	SER	0	0.033	0.023	33.301	0.012	0.012	0.000	0.000	0.000	0.000
85	A	85	PRO	0	0.062	0.017	30.576	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	86	THR	0	0.019	-0.010	30.715	0.008	0.008	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.054	-0.028	32.622	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.099	0.052	28.534	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.028	0.028	27.760	0.001	0.001	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.976	0.973	28.540	-0.074	-0.074	0.000	0.000	0.000	0.000
91	A	91	GLN	0	-0.012	0.001	29.739	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.038	0.034	24.726	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.010	-0.004	25.671	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	94	THR	0	-0.078	-0.047	27.382	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.040	0.033	23.992	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.707	-0.845	21.386	0.091	0.091	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.871	0.930	24.192	-0.086	-0.086	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.032	-0.012	26.748	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.015	-0.012	23.308	-0.013	-0.013	0.000	0.000	0.000	0.000
100	A	100	ASN	0	-0.018	-0.007	23.085	0.004	0.004	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.030	0.013	20.394	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.798	0.889	18.532	0.154	0.154	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.012	0.023	19.598	-0.028	-0.028	0.000	0.000	0.000	0.000
104	A	104	LEU	0	0.009	0.003	14.617	0.040	0.040	0.000	0.000	0.000	0.000
105	A	105	PHE	0	0.033	0.014	18.214	-0.030	-0.030	0.000	0.000	0.000	0.000
106	A	106	ASN	0	0.042	0.028	18.426	0.077	0.077	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.001	0.012	19.823	-0.035	-0.035	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.013	-0.014	22.043	0.003	0.003	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.013	-0.009	24.634	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.010	0.003	27.305	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	111	SER	0	-0.006	-0.025	29.330	0.007	0.007	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.809	-0.903	31.354	0.011	0.011	0.000	0.000	0.000	0.000
113	A	113	PRO	0	0.007	-0.007	34.380	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	GLN	0	0.012	0.014	37.374	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.831	-0.892	32.280	0.011	0.011	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.035	-0.034	32.759	0.003	0.003	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.021	0.022	36.648	0.002	0.002	0.000	0.000	0.000	0.000
118	A	118	GLY	0	-0.051	-0.025	39.550	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.893	-0.949	35.377	0.023	0.023	0.000	0.000	0.000	0.000
120	A	120	GLY	0	-0.025	0.002	38.814	0.003	0.003	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.091	-0.050	35.250	0.007	0.007	0.000	0.000	0.000	0.000
122	A	122	PHE	0	-0.013	-0.018	38.589	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.006	0.009	35.116	0.004	0.004	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.776	-0.864	36.882	0.097	0.097	0.000	0.000	0.000	0.000
125	A	125	HIS	0	-0.028	-0.044	33.123	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.017	-0.029	32.241	0.012	0.012	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.795	-0.894	32.848	0.104	0.104	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.857	0.941	31.478	-0.076	-0.076	0.000	0.000	0.000	0.000
129	A	129	TYR	0	0.019	0.001	25.231	0.002	0.002	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.829	-0.888	29.232	0.160	0.160	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.023	0.002	31.437	0.010	0.010	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.020	-0.021	26.827	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.029	0.038	26.780	0.014	0.014	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.798	-0.908	27.860	0.164	0.164	0.000	0.000	0.000	0.000
135	A	135	PHE	0	-0.007	0.003	26.887	0.003	0.003	0.000	0.000	0.000	0.000
136	A	136	THR	0	-0.004	-0.029	22.970	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	137	GLN	0	0.024	0.022	25.688	0.027	0.027	0.000	0.000	0.000	0.000
138	A	138	VAL	0	-0.021	-0.020	27.494	0.005	0.005	0.000	0.000	0.000	0.000
139	A	139	TRP	0	-0.031	-0.011	21.570	0.004	0.004	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.929	0.961	21.050	-0.398	-0.398	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.892	0.951	24.986	-0.219	-0.219	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.050	-0.009	27.858	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.058	-0.030	23.496	-0.013	-0.013	0.000	0.000	0.000	0.000
144	A	144	GLN	0	-0.051	-0.007	23.445	0.037	0.037	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.834	0.911	26.499	-0.149	-0.149	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.786	-0.867	28.479	0.240	0.240	0.000	0.000	0.000	0.000
147	A	147	THR	0	-0.047	-0.024	31.800	-0.016	-0.016	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.026	-0.022	31.596	0.007	0.007	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.867	-0.927	34.973	0.116	0.116	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.073	-0.054	33.163	0.012	0.012	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.002	-0.005	36.771	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.013	0.020	36.335	0.005	0.005	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.793	0.896	34.569	-0.163	-0.163	0.000	0.000	0.000	0.000
154	A	154	HIS	0	-0.019	-0.028	35.012	-0.012	-0.012	0.000	0.000	0.000	0.000
155	A	155	ILE	0	-0.047	-0.012	32.645	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	156	HIS	0	0.031	0.001	36.117	0.007	0.007	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.056	-0.013	35.169	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.984	0.981	38.471	-0.087	-0.087	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.005	0.010	39.252	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	160	ALA	0	-0.045	-0.007	35.271	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.953	0.950	34.200	-0.108	-0.108	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.020	0.034	29.107	-0.014	-0.014	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.006	-0.017	33.241	0.006	0.006	0.000	0.000	0.000	0.000
164	A	164	PHE	0	-0.031	-0.017	31.583	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	165	PRO	0	0.007	0.009	27.564	0.004	0.004	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.026	0.018	23.857	-0.020	-0.020	0.000	0.000	0.000	0.000
167	A	167	ILE	0	-0.025	-0.008	21.535	0.008	0.008	0.000	0.000	0.000	0.000
168	A	168	GLN	0	-0.069	-0.068	16.723	0.035	0.035	0.000	0.000	0.000	0.000
169	A	169	GLN	0	-0.035	-0.003	18.815	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	170	PRO	0	-0.028	-0.023	17.802	0.040	0.040	0.000	0.000	0.000	0.000
171	A	171	TYR	0	0.015	0.007	18.666	-0.050	-0.050	0.000	0.000	0.000	0.000
172	A	172	PRO	0	-0.044	-0.012	18.730	0.035	0.035	0.000	0.000	0.000	0.000
173	A	173	PRO	0	0.007	0.014	14.089	0.013	0.013	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.024	-0.008	16.252	-0.073	-0.073	0.000	0.000	0.000	0.000
175	A	175	TYR	0	-0.014	-0.021	11.515	0.127	0.127	0.000	0.000	0.000	0.000
176	A	176	PHE	0	0.047	0.007	16.284	-0.052	-0.052	0.000	0.000	0.000	0.000
177	A	177	GLY	0	0.059	0.050	16.904	0.056	0.056	0.000	0.000	0.000	0.000
178	A	178	GLY	0	-0.019	-0.008	18.774	-0.013	-0.013	0.000	0.000	0.000	0.000
179	A	179	SER	0	0.056	0.020	20.140	0.047	0.047	0.000	0.000	0.000	0.000
180	A	180	SER	0	-0.008	0.014	21.644	0.013	0.013	0.000	0.000	0.000	0.000
181	A	181	ASP	-1	-0.762	-0.894	23.328	0.311	0.311	0.000	0.000	0.000	0.000
182	A	182	VAL	0	0.013	-0.002	24.133	0.025	0.025	0.000	0.000	0.000	0.000
183	A	183	ALA	0	-0.027	-0.009	22.533	0.014	0.014	0.000	0.000	0.000	0.000
184	A	184	GLN	0	0.003	-0.011	18.874	0.049	0.049	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.833	-0.893	19.961	0.461	0.461	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.004	0.002	22.327	0.021	0.021	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.004	-0.012	17.382	0.022	0.022	0.000	0.000	0.000	0.000
188	A	188	ALA	0	0.015	-0.001	17.710	0.056	0.056	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.951	-0.969	18.767	0.396	0.396	0.000	0.000	0.000	0.000
190	A	190	GLN	0	-0.061	-0.043	20.388	-0.017	-0.017	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.055	0.005	15.798	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	192	ASP	-1	-0.813	-0.901	13.439	0.643	0.643	0.000	0.000	0.000	0.000
193	A	193	LEU	0	-0.059	-0.019	9.072	0.199	0.199	0.000	0.000	0.000	0.000
194	A	194	TYR	0	0.002	-0.025	12.371	-0.159	-0.159	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.039	-0.038	12.658	0.066	0.066	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.007	-0.006	12.860	-0.049	-0.049	0.000	0.000	0.000	0.000
197	A	197	TRP	0	0.043	0.015	15.139	-0.051	-0.051	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.066	0.034	14.895	0.021	0.021	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.794	-0.861	15.547	0.066	0.066	0.000	0.000	0.000	0.000
200	A	200	PRO	0	0.044	0.035	15.256	-0.040	-0.040	0.000	0.000	0.000	0.000
201	A	201	PRO	0	0.079	0.033	11.735	0.071	0.071	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.879	-0.947	12.875	-0.056	-0.056	0.000	0.000	0.000	0.000
203	A	203	LEU	0	0.016	-0.007	15.284	0.070	0.070	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.041	-0.003	10.996	0.067	0.067	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.806	0.897	10.973	-0.173	-0.173	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.923	-0.963	12.446	0.318	0.318	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.838	0.905	15.224	-0.096	-0.096	0.000	0.000	0.000	0.000
208	A	208	ILE	0	-0.003	0.002	9.018	0.076	0.076	0.000	0.000	0.000	0.000
209	A	209	GLU	-1	-0.844	-0.916	12.887	0.571	0.571	0.000	0.000	0.000	0.000
210	A	210	GLN	0	0.002	0.014	14.341	0.022	0.022	0.000	0.000	0.000	0.000
211	A	211	VAL	0	0.011	0.003	14.790	0.006	0.006	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.888	0.952	8.010	-1.770	-1.770	0.000	0.000	0.000	0.000
213	A	213	ALA	0	-0.007	0.001	14.168	0.019	0.019	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.813	0.897	17.568	-0.370	-0.370	0.000	0.000	0.000	0.000
215	A	215	ALA	0	-0.028	-0.013	15.423	-0.027	-0.027	0.000	0.000	0.000	0.000
216	A	216	ALA	0	0.024	0.009	16.802	-0.020	-0.020	0.000	0.000	0.000	0.000
217	A	217	ALA	0	-0.047	-0.002	18.232	-0.036	-0.036	0.000	0.000	0.000	0.000
218	A	218	HIS	1	0.806	0.891	20.572	-0.512	-0.512	0.000	0.000	0.000	0.000
219	A	219	GLY	0	-0.041	-0.017	20.122	-0.010	-0.010	0.000	0.000	0.000	0.000
220	A	220	ARG	1	0.779	0.883	17.000	-0.637	-0.637	0.000	0.000	0.000	0.000
221	A	221	LYS	1	0.962	0.978	10.283	-2.089	-2.089	0.000	0.000	0.000	0.000
222	A	222	ILE	0	-0.030	-0.011	12.107	-0.018	-0.018	0.000	0.000	0.000	0.000
223	A	223	ARG	1	0.837	0.911	6.869	-0.755	-0.755	0.000	0.000	0.000	0.000
224	A	224	PHE	0	0.028	0.005	7.763	-0.378	-0.378	0.000	0.000	0.000	0.000
225	A	225	GLY	0	0.043	0.016	8.060	0.124	0.124	0.000	0.000	0.000	0.000
226	A	226	ILE	0	-0.023	0.017	10.158	0.043	0.043	0.000	0.000	0.000	0.000
227	A	227	ARG	1	0.817	0.893	12.291	0.131	0.131	0.000	0.000	0.000	0.000
228	A	228	LEU	0	-0.008	-0.005	12.160	0.019	0.019	0.000	0.000	0.000	0.000
229	A	229	HIS	0	-0.017	0.007	15.959	-0.052	-0.052	0.000	0.000	0.000	0.000
230	A	230	VAL	0	-0.017	-0.020	15.121	-0.033	-0.033	0.000	0.000	0.000	0.000
231	A	231	ILE	0	0.012	0.019	18.423	0.022	0.022	0.000	0.000	0.000	0.000
232	A	232	VAL	0	0.028	0.023	17.493	0.003	0.003	0.000	0.000	0.000	0.000
233	A	233	ARG	1	0.750	0.856	20.009	0.420	0.420	0.000	0.000	0.000	0.000
234	A	234	GLU	-1	-0.919	-0.960	21.791	-0.456	-0.456	0.000	0.000	0.000	0.000
235	A	235	THR	0	-0.046	-0.047	23.368	-0.015	-0.015	0.000	0.000	0.000	0.000
236	A	236	ASN	0	-0.014	-0.061	20.703	0.013	0.013	0.000	0.000	0.000	0.000
237	A	237	ASP	-1	-0.880	-0.929	24.115	-0.275	-0.275	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.787	-0.872	26.283	-0.354	-0.354	0.000	0.000	0.000	0.000
239	A	239	ALA	0	-0.034	-0.006	22.497	0.011	0.011	0.000	0.000	0.000	0.000
240	A	240	TRP	0	0.060	0.010	22.560	0.018	0.018	0.000	0.000	0.000	0.000
241	A	241	GLN	0	-0.041	-0.006	26.352	0.015	0.015	0.000	0.000	0.000	0.000
242	A	242	ALA	0	-0.056	-0.042	25.979	0.019	0.019	0.000	0.000	0.000	0.000
243	A	243	ALA	0	0.009	0.004	25.158	0.010	0.010	0.000	0.000	0.000	0.000
244	A	244	GLU	-1	-0.890	-0.957	26.989	-0.175	-0.175	0.000	0.000	0.000	0.000
245	A	245	ARG	1	0.868	0.933	30.515	0.205	0.205	0.000	0.000	0.000	0.000
246	A	246	LEU	0	-0.004	0.019	26.037	0.013	0.013	0.000	0.000	0.000	0.000
247	A	247	ILE	0	0.010	-0.008	29.204	0.012	0.012	0.000	0.000	0.000	0.000
248	A	248	SER	0	-0.025	-0.024	31.864	0.014	0.014	0.000	0.000	0.000	0.000
249	A	249	HIS	0	-0.062	-0.034	35.110	0.012	0.012	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.032	0.005	31.647	0.008	0.008	0.000	0.000	0.000	0.000
251	A	251	ASP	-1	-0.801	-0.888	36.168	-0.070	-0.070	0.000	0.000	0.000	0.000
252	A	252	ASP	-1	-0.875	-0.945	38.111	-0.090	-0.090	0.000	0.000	0.000	0.000
253	A	253	GLU	-1	-0.951	-0.978	39.693	-0.057	-0.057	0.000	0.000	0.000	0.000
254	A	254	THR	0	-0.105	-0.061	34.231	0.002	0.002	0.000	0.000	0.000	0.000
255	A	255	ILE	0	0.002	0.001	33.637	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	ALA	0	0.016	0.009	35.394	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	257	LYS	1	0.934	0.956	36.029	0.046	0.046	0.000	0.000	0.000	0.000
258	A	258	ALA	0	-0.023	-0.014	31.540	0.004	0.004	0.000	0.000	0.000	0.000
259	A	259	GLN	0	0.040	0.012	31.784	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	ALA	0	-0.032	-0.003	34.112	0.003	0.003	0.000	0.000	0.000	0.000
261	A	261	ALA	0	-0.076	-0.032	32.110	0.007	0.007	0.000	0.000	0.000	0.000
262	A	262	PHE	0	-0.082	-0.030	26.480	0.004	0.004	0.000	0.000	0.000	0.000
263	A	263	ALA	0	0.069	0.040	30.972	-0.007	-0.007	0.000	0.000	0.000	0.000
264	A	264	ARG	1	0.877	0.937	27.241	0.129	0.129	0.000	0.000	0.000	0.000
265	A	282	ASP	-1	-0.886	-0.954	28.413	-0.144	-0.144	0.000	0.000	0.000	0.000
266	A	283	ASN	0	-0.019	-0.013	28.253	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	284	LEU	0	0.000	-0.007	26.775	0.007	0.007	0.000	0.000	0.000	0.000
268	A	285	GLU	-1	-0.833	-0.898	22.722	-0.288	-0.288	0.000	0.000	0.000	0.000
269	A	286	ILE	0	-0.068	-0.029	20.726	0.012	0.012	0.000	0.000	0.000	0.000
270	A	287	SER	0	-0.008	-0.016	17.862	0.000	0.000	0.000	0.000	0.000	0.000
271	A	288	PRO	0	0.001	0.013	18.187	-0.010	-0.010	0.000	0.000	0.000	0.000
272	A	289	ASN	0	-0.021	-0.012	17.763	-0.066	-0.066	0.000	0.000	0.000	0.000
273	A	290	LEU	0	-0.037	-0.006	16.683	-0.036	-0.036	0.000	0.000	0.000	0.000
274	A	291	TRP	0	0.057	0.015	19.292	0.038	0.038	0.000	0.000	0.000	0.000
275	A	292	ALA	0	-0.008	-0.023	22.516	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	293	GLY	0	0.020	0.012	24.295	0.019	0.019	0.000	0.000	0.000	0.000
277	A	294	VAL	0	-0.045	-0.022	22.095	0.009	0.009	0.000	0.000	0.000	0.000
278	A	295	GLY	0	-0.003	0.008	25.553	0.009	0.009	0.000	0.000	0.000	0.000
279	A	296	LEU	0	-0.076	-0.027	26.310	0.019	0.019	0.000	0.000	0.000	0.000
280	A	297	VAL	0	0.015	0.015	29.114	0.010	0.010	0.000	0.000	0.000	0.000
281	A	298	ARG	1	0.939	0.973	28.379	0.009	0.009	0.000	0.000	0.000	0.000
282	A	299	GLY	0	0.053	0.011	27.545	0.000	0.000	0.000	0.000	0.000	0.000
283	A	300	GLY	0	0.011	0.019	24.349	-0.005	-0.005	0.000	0.000	0.000	0.000
284	A	301	ALA	0	-0.050	-0.023	19.527	0.022	0.022	0.000	0.000	0.000	0.000
285	A	302	GLY	0	0.019	0.008	21.039	0.002	0.002	0.000	0.000	0.000	0.000
286	A	303	THR	0	-0.043	-0.048	18.348	-0.006	-0.006	0.000	0.000	0.000	0.000
287	A	304	ALA	0	0.035	0.000	18.865	-0.011	-0.011	0.000	0.000	0.000	0.000
288	A	305	LEU	0	-0.015	0.014	12.789	0.007	0.007	0.000	0.000	0.000	0.000
289	A	306	VAL	0	-0.022	0.000	17.430	-0.017	-0.017	0.000	0.000	0.000	0.000
290	A	307	GLY	0	0.056	0.014	19.630	0.004	0.004	0.000	0.000	0.000	0.000
291	A	308	ASP	-1	-0.794	-0.859	19.502	-0.580	-0.580	0.000	0.000	0.000	0.000
292	A	309	GLY	0	0.068	0.022	17.049	-0.045	-0.045	0.000	0.000	0.000	0.000
293	A	310	PRO	0	0.014	-0.009	15.194	-0.116	-0.116	0.000	0.000	0.000	0.000
294	A	311	THR	0	-0.024	-0.020	14.436	-0.081	-0.081	0.000	0.000	0.000	0.000
295	A	312	VAL	0	0.009	0.002	13.849	-0.030	-0.030	0.000	0.000	0.000	0.000
296	A	313	ALA	0	0.039	0.012	11.251	-0.078	-0.078	0.000	0.000	0.000	0.000
297	A	314	ALA	0	-0.044	-0.014	9.871	-0.296	-0.296	0.000	0.000	0.000	0.000
298	A	315	ARG	1	0.837	0.913	10.359	0.495	0.495	0.000	0.000	0.000	0.000
299	A	316	ILE	0	-0.003	-0.005	7.507	0.039	0.039	0.000	0.000	0.000	0.000
300	A	317	ASN	0	-0.003	-0.016	5.788	-0.853	-0.853	0.000	0.000	0.000	0.000
301	A	318	GLU	-1	-0.909	-0.947	5.738	-0.985	-0.985	0.000	0.000	0.000	0.000
302	A	319	TYR	0	0.014	-0.036	7.458	0.182	0.182	0.000	0.000	0.000	0.000
303	A	320	ALA	0	0.017	0.019	2.423	0.236	0.591	0.517	-0.183	-0.689	0.000
304	A	321	ALA	0	-0.046	-0.010	2.773	-1.535	-0.047	0.542	-0.795	-1.234	-0.010
305	A	322	LEU	0	-0.039	-0.013	4.108	0.878	0.957	-0.001	0.003	-0.082	0.000
306	A	323	GLY	0	-0.074	-0.052	4.228	0.203	0.431	0.014	-0.058	-0.184	0.000
307	A	324	ILE	0	-0.073	-0.015	5.034	0.779	0.779	0.000	0.000	0.000	0.000
308	A	325	ASP	-1	-0.732	-0.844	3.445	0.329	0.968	0.042	-0.163	-0.517	0.000
309	A	326	SER	0	-0.042	-0.037	4.675	-1.228	-1.200	0.000	-0.013	-0.014	0.000
310	A	327	PHE	0	0.052	0.016	5.509	0.265	0.265	0.000	0.000	0.000	0.000
311	A	328	VAL	0	-0.037	-0.012	10.592	-0.058	-0.058	0.000	0.000	0.000	0.000
312	A	329	LEU	0	0.033	0.021	12.608	0.057	0.057	0.000	0.000	0.000	0.000
313	A	330	SER	0	-0.041	-0.018	16.089	0.062	0.062	0.000	0.000	0.000	0.000
314	A	331	GLY	0	0.030	0.016	19.837	-0.032	-0.032	0.000	0.000	0.000	0.000
315	A	332	TYR	0	-0.038	0.024	22.443	0.014	0.014	0.000	0.000	0.000	0.000
316	A	333	PRO	0	0.042	0.003	26.253	-0.008	-0.008	0.000	0.000	0.000	0.000
317	A	334	HIS	0	-0.002	-0.051	22.438	-0.032	-0.032	0.000	0.000	0.000	0.000
318	A	335	LEU	0	-0.016	0.010	23.706	-0.027	-0.027	0.000	0.000	0.000	0.000
319	A	336	GLU	-1	-0.728	-0.848	24.725	-0.282	-0.282	0.000	0.000	0.000	0.000
320	A	337	GLU	-1	-0.752	-0.845	22.148	-0.426	-0.426	0.000	0.000	0.000	0.000
321	A	338	ALA	0	0.029	0.041	19.948	-0.055	-0.055	0.000	0.000	0.000	0.000
322	A	339	TYR	0	0.026	0.006	19.675	-0.073	-0.073	0.000	0.000	0.000	0.000
323	A	340	ARG	1	0.851	0.934	21.165	0.352	0.352	0.000	0.000	0.000	0.000
324	A	341	VAL	0	0.003	-0.008	15.536	-0.050	-0.050	0.000	0.000	0.000	0.000
325	A	342	GLY	0	0.019	0.009	16.443	-0.106	-0.106	0.000	0.000	0.000	0.000
326	A	343	GLU	-1	-0.950	-0.986	17.437	-0.572	-0.572	0.000	0.000	0.000	0.000
327	A	344	LEU	0	-0.038	-0.022	18.859	-0.021	-0.021	0.000	0.000	0.000	0.000
328	A	345	LEU	0	-0.043	-0.024	12.715	-0.036	-0.036	0.000	0.000	0.000	0.000
329	A	346	PHE	0	-0.002	-0.009	12.705	-0.199	-0.199	0.000	0.000	0.000	0.000
330	A	347	PRO	0	-0.019	-0.003	12.834	-0.224	-0.224	0.000	0.000	0.000	0.000
331	A	348	LEU	0	-0.058	-0.017	13.245	-0.021	-0.021	0.000	0.000	0.000	0.000
332	A	349	LEU	0	-0.045	-0.014	7.845	-0.156	-0.156	0.000	0.000	0.000	0.000
333	A	350	ASP	-1	-0.870	-0.902	5.348	-5.915	-5.915	0.000	0.000	0.000	0.000
334	A	351	VAL	0	-0.010	-0.007	6.376	-1.187	-1.187	0.000	0.000	0.000	0.000
335	A	352	ALA	0	0.006	0.002	6.206	0.062	0.062	0.000	0.000	0.000	0.000
336	A	353	ILE	0	-0.028	-0.021	8.047	0.406	0.406	0.000	0.000	0.000	0.000
337	A	354	PRO	0	-0.022	-0.006	11.447	0.124	0.124	0.000	0.000	0.000	0.000
338	A	355	GLU	-1	-0.894	-0.943	13.214	-0.387	-0.387	0.000	0.000	0.000	0.000
339	A	356	ILE	0	-0.042	-0.027	15.842	0.037	0.037	0.000	0.000	0.000	0.000
340	A	357	PRO	0	-0.026	-0.006	18.484	0.021	0.021	0.000	0.000	0.000	0.000
341	A	358	GLN	0	-0.001	0.001	20.134	0.004	0.004	0.000	0.000	0.000	0.000
342	A	359	PRO	0	-0.002	-0.009	23.063	0.019	0.019	0.000	0.000	0.000	0.000
343	A	360	GLN	0	-0.015	-0.006	22.975	0.023	0.023	0.000	0.000	0.000	0.000
344	A	361	PRO	0	-0.007	-0.001	26.999	-0.010	-0.010	0.000	0.000	0.000	0.000
345	A	362	LEU	0	-0.020	-0.008	29.893	0.006	0.006	0.000	0.000	0.000	0.000

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