FMO DATABASE

FMODB ID: 9M8Y2

Calculation Name: 1KNX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1KNX

Chain ID: A

ChEMBL ID:

UniProt ID: P75548

Base Structure: X-ray

Registration Date: 2023-09-27

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	309
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4075520.352396
FMO2-HF: Nuclear repulsion	3955084.687651
FMO2-HF: Total energy	-120435.664745
FMO2-MP2: Total energy	-120792.71007

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.
-28.828	-24.815	12.685	-6.258	-10.439	0.02

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 : 0.013 / 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	LYS	1	0.856	0.920	2.289	-17.698	-17.999	10.288	-4.608	-5.380	0.038
4	A	4	LEU	0	0.067	0.027	3.432	-2.438	-1.988	0.028	0.082	-0.560	0.000
5	A	5	LEU	0	-0.025	-0.024	4.967	0.047	0.116	-0.001	-0.002	-0.066	0.000
6	A	6	VAL	0	0.025	0.005	8.507	-0.299	-0.299	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.968	0.977	10.748	-0.415	-0.415	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.763	-0.880	7.833	0.110	0.110	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.014	0.006	8.988	-0.123	-0.123	0.000	0.000	0.000	0.000
10	A	10	ILE	0	-0.035	-0.016	11.736	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.976	-0.982	13.685	-0.055	-0.055	0.000	0.000	0.000	0.000
12	A	12	GLN	0	-0.046	-0.014	11.480	-0.135	-0.135	0.000	0.000	0.000	0.000
13	A	13	PHE	0	0.008	-0.018	12.145	-0.051	-0.051	0.000	0.000	0.000	0.000
14	A	14	GLN	0	0.063	0.038	16.836	0.046	0.046	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.939	-0.959	19.390	-0.177	-0.177	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.097	-0.051	19.528	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.026	-0.002	16.688	0.016	0.016	0.000	0.000	0.000	0.000
18	A	18	ASN	0	0.019	-0.017	20.055	0.019	0.019	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.022	-0.007	18.727	0.008	0.008	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.002	-0.011	20.626	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.836	-0.912	22.431	0.110	0.110	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.058	0.035	20.785	0.003	0.003	0.000	0.000	0.000	0.000
23	A	23	HIS	0	-0.030	-0.036	19.380	0.005	0.005	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.007	-0.002	19.870	0.004	0.004	0.000	0.000	0.000	0.000
25	A	25	ASN	0	0.022	0.007	16.160	0.035	0.035	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.025	0.015	14.545	0.063	0.063	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.046	-0.012	13.033	0.013	0.013	0.000	0.000	0.000	0.000
28	A	28	ASN	0	0.064	0.038	11.535	0.342	0.342	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.016	-0.014	6.543	0.048	0.048	0.000	0.000	0.000	0.000
30	A	30	ILE	0	0.012	0.017	5.150	-0.152	-0.152	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.883	0.935	4.029	-0.610	-0.392	0.000	-0.046	-0.172	0.000
32	A	32	VAL	0	-0.023	-0.016	6.041	0.096	0.096	0.000	0.000	0.000	0.000
33	A	33	PRO	0	0.003	0.011	5.869	-0.086	-0.086	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.063	0.033	7.049	0.263	0.263	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.059	-0.028	10.498	0.103	0.103	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.886	0.932	13.000	-0.034	-0.034	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.851	0.919	14.900	0.165	0.165	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.032	-0.011	17.424	0.010	0.010	0.000	0.000	0.000	0.000
39	A	39	VAL	0	0.040	0.013	19.939	0.014	0.014	0.000	0.000	0.000	0.000
40	A	40	PHE	0	-0.003	0.000	21.333	0.004	0.004	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.787	-0.895	18.394	0.100	0.100	0.000	0.000	0.000	0.000
42	A	42	MET	0	-0.047	-0.007	22.186	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.023	-0.014	24.726	0.004	0.004	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.024	0.021	25.818	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.058	-0.018	25.870	0.005	0.005	0.000	0.000	0.000	0.000
46	A	46	PHE	0	-0.042	-0.016	19.818	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	SER	0	0.035	0.007	22.444	0.007	0.007	0.000	0.000	0.000	0.000
48	A	48	SER	0	-0.025	-0.016	17.579	0.017	0.017	0.000	0.000	0.000	0.000
49	A	49	GLN	0	0.030	0.009	15.283	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.037	0.002	13.131	0.007	0.007	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.045	0.015	10.186	0.091	0.091	0.000	0.000	0.000	0.000
52	A	52	SER	0	0.005	-0.001	8.463	0.229	0.229	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.001	-0.011	9.281	0.047	0.047	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.000	0.024	11.633	-0.067	-0.067	0.000	0.000	0.000	0.000
55	A	55	ILE	0	0.000	-0.014	15.184	-0.027	-0.027	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.023	-0.002	17.998	0.006	0.006	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.016	-0.015	21.760	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	58	LYS	1	1.021	0.998	23.770	0.093	0.093	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.893	0.944	25.604	0.098	0.098	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.791	-0.891	23.048	-0.075	-0.075	0.000	0.000	0.000	0.000
61	A	61	PHE	0	0.059	0.051	26.549	0.008	0.008	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.014	-0.002	28.604	0.008	0.008	0.000	0.000	0.000	0.000
63	A	63	PHE	0	-0.062	-0.022	28.932	0.003	0.003	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.055	0.015	27.225	0.007	0.007	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.027	0.012	31.575	0.005	0.005	0.000	0.000	0.000	0.000
66	A	66	GLN	0	-0.067	-0.038	34.043	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.817	0.911	33.320	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	68	THR	0	0.020	-0.014	35.687	0.002	0.002	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.073	0.024	35.450	0.002	0.002	0.000	0.000	0.000	0.000
70	A	70	VAL	0	0.006	0.001	35.054	0.006	0.006	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.753	-0.838	33.922	0.024	0.024	0.000	0.000	0.000	0.000
72	A	72	GLN	0	-0.009	-0.019	31.104	0.008	0.008	0.000	0.000	0.000	0.000
73	A	73	GLN	0	-0.011	-0.019	29.654	0.010	0.010	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.026	-0.006	30.086	0.015	0.015	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.037	-0.013	26.903	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.013	-0.020	25.021	0.008	0.008	0.000	0.000	0.000	0.000
77	A	77	HIS	0	0.082	0.054	24.563	0.023	0.023	0.000	0.000	0.000	0.000
78	A	78	ASN	0	-0.078	-0.037	24.669	0.026	0.026	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.025	-0.005	18.758	0.009	0.009	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.009	-0.006	20.001	0.028	0.028	0.000	0.000	0.000	0.000
81	A	81	LYS	1	1.011	1.031	20.448	-0.158	-0.158	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.126	-0.053	18.191	0.031	0.031	0.000	0.000	0.000	0.000
83	A	83	ASN	0	-0.021	-0.014	16.471	0.038	0.038	0.000	0.000	0.000	0.000
84	A	84	PRO	0	-0.004	0.010	14.167	0.075	0.075	0.000	0.000	0.000	0.000
85	A	85	PRO	0	-0.065	-0.018	9.785	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.038	0.004	12.366	-0.025	-0.025	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.005	-0.003	14.160	-0.019	-0.019	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.007	0.010	15.524	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.023	0.010	17.693	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	90	THR	0	-0.057	-0.011	21.415	-0.015	-0.015	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.944	0.963	23.177	0.116	0.116	0.000	0.000	0.000	0.000
92	A	92	SER	0	-0.125	-0.058	26.583	0.010	0.010	0.000	0.000	0.000	0.000
93	A	93	PHE	0	-0.001	-0.020	25.419	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	THR	0	0.015	-0.005	27.167	0.007	0.007	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.829	-0.903	28.905	0.007	0.007	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.008	0.008	26.306	0.002	0.002	0.000	0.000	0.000	0.000
97	A	97	THR	0	0.021	0.001	28.162	0.015	0.015	0.000	0.000	0.000	0.000
98	A	98	VAL	0	0.034	0.009	30.022	0.008	0.008	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.048	-0.020	22.778	0.008	0.008	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.003	-0.016	25.137	0.013	0.013	0.000	0.000	0.000	0.000
101	A	101	GLN	0	0.004	0.028	27.077	0.004	0.004	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.004	-0.007	26.125	0.009	0.009	0.000	0.000	0.000	0.000
103	A	103	ASN	0	0.019	0.002	21.729	0.032	0.032	0.000	0.000	0.000	0.000
104	A	104	GLN	0	0.016	0.006	24.675	0.011	0.011	0.000	0.000	0.000	0.000
105	A	105	THR	0	-0.070	-0.030	26.445	0.003	0.003	0.000	0.000	0.000	0.000
106	A	106	TYR	0	-0.083	-0.048	21.403	0.019	0.019	0.000	0.000	0.000	0.000
107	A	107	GLN	0	-0.039	-0.016	21.203	0.027	0.027	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.002	0.002	16.597	0.026	0.026	0.000	0.000	0.000	0.000
109	A	109	PRO	0	-0.035	0.001	15.182	-0.032	-0.032	0.000	0.000	0.000	0.000
110	A	110	ILE	0	0.010	0.004	17.278	-0.011	-0.011	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.016	-0.011	15.294	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.917	0.967	19.546	0.026	0.026	0.000	0.000	0.000	0.000
113	A	113	THR	0	0.037	0.012	19.302	-0.018	-0.018	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.882	-0.924	21.736	-0.098	-0.098	0.000	0.000	0.000	0.000
115	A	115	PHE	0	0.041	0.027	19.227	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	PHE	0	0.035	-0.009	23.195	0.025	0.025	0.000	0.000	0.000	0.000
117	A	117	SER	0	0.004	-0.014	21.205	-0.017	-0.017	0.000	0.000	0.000	0.000
118	A	118	THR	0	0.005	-0.007	20.906	-0.019	-0.019	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.911	-0.947	21.751	-0.240	-0.240	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.032	0.026	16.946	-0.019	-0.019	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.030	-0.003	16.150	-0.063	-0.063	0.000	0.000	0.000	0.000
122	A	122	PHE	0	0.012	-0.001	16.269	-0.076	-0.076	0.000	0.000	0.000	0.000
123	A	123	THR	0	0.010	-0.013	16.130	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	124	VAL	0	0.010	0.010	12.232	-0.107	-0.107	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.831	-0.893	11.362	-0.774	-0.774	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.018	-0.024	10.796	-0.173	-0.173	0.000	0.000	0.000	0.000
127	A	127	TYR	0	0.010	0.012	8.346	-0.342	-0.342	0.000	0.000	0.000	0.000
128	A	128	ILE	0	-0.009	-0.001	6.170	-0.472	-0.472	0.000	0.000	0.000	0.000
129	A	129	ASN	0	-0.025	-0.052	5.829	-0.887	-0.887	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.797	-0.856	6.626	-1.823	-1.823	0.000	0.000	0.000	0.000
131	A	131	GLN	0	-0.031	-0.014	2.589	-0.915	-0.328	0.367	-0.185	-0.768	0.000
132	A	132	PHE	0	-0.089	-0.043	2.425	-7.550	-4.473	1.980	-1.792	-3.264	-0.018
133	A	133	ALA	0	-0.013	0.016	3.278	1.587	1.500	0.023	0.293	-0.229	0.000
134	A	134	THR	0	-0.036	-0.027	5.226	-0.702	-0.702	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.035	-0.020	5.352	0.468	0.468	0.000	0.000	0.000	0.000
136	A	136	ALA	0	-0.018	-0.005	8.001	0.101	0.101	0.000	0.000	0.000	0.000
137	A	137	GLN	0	-0.019	-0.019	7.317	0.051	0.051	0.000	0.000	0.000	0.000
138	A	138	ILE	0	-0.045	-0.019	11.956	0.041	0.041	0.000	0.000	0.000	0.000
139	A	139	HIS	0	-0.026	-0.017	15.764	0.022	0.022	0.000	0.000	0.000	0.000
140	A	140	GLY	0	-0.046	-0.031	18.640	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	141	VAL	0	-0.032	-0.015	19.739	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.013	0.016	16.031	-0.019	-0.019	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.035	0.011	20.405	0.019	0.019	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.810	-0.845	22.118	-0.435	-0.435	0.000	0.000	0.000	0.000
145	A	145	VAL	0	0.025	0.013	24.706	0.023	0.023	0.000	0.000	0.000	0.000
146	A	146	PHE	0	0.026	0.014	28.424	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	147	GLY	0	-0.001	-0.011	27.066	0.003	0.003	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.023	-0.006	25.916	-0.020	-0.020	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.045	0.036	22.132	0.012	0.012	0.000	0.000	0.000	0.000
150	A	150	VAL	0	-0.019	-0.028	23.126	0.008	0.008	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.009	-0.003	19.324	-0.014	-0.014	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.005	-0.009	22.446	0.022	0.022	0.000	0.000	0.000	0.000
153	A	153	THR	0	0.028	-0.005	22.176	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.072	0.030	24.529	0.012	0.012	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.906	0.948	25.416	0.078	0.078	0.000	0.000	0.000	0.000
156	A	156	SER	0	0.033	0.007	24.749	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.040	0.029	26.285	0.006	0.006	0.000	0.000	0.000	0.000
158	A	158	ILE	0	-0.081	-0.044	28.595	0.006	0.006	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.061	0.030	29.925	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	160	LYS	1	0.835	0.935	22.840	0.140	0.140	0.000	0.000	0.000	0.000
161	A	161	SER	0	0.052	-0.002	24.213	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.852	-0.934	26.540	-0.089	-0.089	0.000	0.000	0.000	0.000
163	A	163	CYS	0	-0.106	-0.024	29.149	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.056	0.009	25.542	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	165	LEU	0	0.062	0.033	27.595	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.825	-0.870	29.498	-0.106	-0.106	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.087	-0.046	28.406	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	ILE	0	0.010	0.012	25.734	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	169	ASN	0	-0.085	-0.047	29.490	0.007	0.007	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.766	0.879	32.533	0.136	0.136	0.000	0.000	0.000	0.000
171	A	171	ASN	0	-0.069	-0.037	31.315	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.018	-0.006	28.286	-0.026	-0.026	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.006	0.000	23.811	0.002	0.002	0.000	0.000	0.000	0.000
174	A	174	PHE	0	-0.001	-0.001	20.832	-0.016	-0.016	0.000	0.000	0.000	0.000
175	A	175	VAL	0	-0.036	-0.021	16.709	-0.013	-0.013	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.048	0.011	17.152	-0.016	-0.016	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.815	-0.907	18.192	-0.140	-0.140	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.830	-0.901	18.428	-0.098	-0.098	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.051	0.042	14.075	-0.020	-0.020	0.000	0.000	0.000	0.000
180	A	180	ILE	0	-0.024	-0.009	13.760	-0.032	-0.032	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.786	-0.897	7.747	-1.170	-1.170	0.000	0.000	0.000	0.000
182	A	182	ILE	0	-0.020	-0.008	11.873	-0.028	-0.028	0.000	0.000	0.000	0.000
183	A	183	TYR	0	0.014	-0.034	9.406	-0.173	-0.173	0.000	0.000	0.000	0.000
184	A	184	ARG	1	0.883	0.949	11.449	0.783	0.783	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.005	0.021	9.762	-0.159	-0.159	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.035	0.014	13.171	0.127	0.127	0.000	0.000	0.000	0.000
187	A	187	ASN	0	-0.035	-0.032	15.756	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.909	0.960	17.312	0.521	0.521	0.000	0.000	0.000	0.000
189	A	189	LEU	0	0.028	0.009	14.974	-0.103	-0.103	0.000	0.000	0.000	0.000
190	A	190	PHE	0	0.002	-0.005	13.622	0.077	0.077	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.019	0.007	14.216	-0.063	-0.063	0.000	0.000	0.000	0.000
192	A	192	ARG	1	0.865	0.914	6.094	2.334	2.334	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.025	0.017	13.295	0.023	0.023	0.000	0.000	0.000	0.000
194	A	194	GLN	0	0.009	0.008	9.723	-0.118	-0.118	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.883	-0.942	8.360	0.070	0.070	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.017	-0.021	10.337	0.020	0.020	0.000	0.000	0.000	0.000
197	A	197	ALA	0	0.023	0.025	12.848	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.861	0.928	11.981	0.079	0.079	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.844	0.923	15.606	0.326	0.326	0.000	0.000	0.000	0.000
200	A	200	PHE	0	-0.071	-0.038	17.653	0.014	0.014	0.000	0.000	0.000	0.000
201	A	201	MET	0	-0.008	0.008	20.158	-0.017	-0.017	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.953	-0.964	22.667	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	ILE	0	0.007	0.011	24.889	-0.011	-0.011	0.000	0.000	0.000	0.000
204	A	204	ARG	1	1.025	1.006	28.566	0.043	0.043	0.000	0.000	0.000	0.000
205	A	205	GLY	0	-0.038	-0.018	30.787	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.044	-0.026	30.807	0.003	0.003	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.009	0.014	28.085	0.008	0.008	0.000	0.000	0.000	0.000
208	A	208	ILE	0	-0.005	-0.001	22.082	-0.011	-0.011	0.000	0.000	0.000	0.000
209	A	209	ILE	0	0.006	0.001	24.859	0.003	0.003	0.000	0.000	0.000	0.000
210	A	210	ASN	0	0.008	-0.002	22.504	-0.023	-0.023	0.000	0.000	0.000	0.000
211	A	211	VAL	0	0.085	0.028	23.459	0.002	0.002	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.908	-0.942	20.734	-0.187	-0.187	0.000	0.000	0.000	0.000
213	A	213	ARG	1	0.860	0.929	24.647	0.071	0.071	0.000	0.000	0.000	0.000
214	A	214	PHE	0	-0.023	-0.014	27.169	0.010	0.010	0.000	0.000	0.000	0.000
215	A	215	TYR	0	0.011	-0.012	28.175	0.006	0.006	0.000	0.000	0.000	0.000
216	A	216	GLY	0	0.019	0.024	28.218	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	217	LEU	0	0.028	0.001	22.264	-0.010	-0.010	0.000	0.000	0.000	0.000
218	A	218	GLN	0	0.029	0.014	24.623	-0.028	-0.028	0.000	0.000	0.000	0.000
219	A	219	ILE	0	0.000	0.017	25.898	-0.015	-0.015	0.000	0.000	0.000	0.000
220	A	220	THR	0	-0.045	-0.011	21.203	-0.011	-0.011	0.000	0.000	0.000	0.000
221	A	221	LYS	1	0.826	0.883	19.870	0.439	0.439	0.000	0.000	0.000	0.000
222	A	222	GLN	0	0.045	0.011	14.893	-0.038	-0.038	0.000	0.000	0.000	0.000
223	A	223	ARG	1	0.863	0.934	12.645	0.975	0.975	0.000	0.000	0.000	0.000
224	A	224	THR	0	-0.007	-0.037	16.261	0.079	0.079	0.000	0.000	0.000	0.000
225	A	225	GLU	-1	-0.804	-0.871	17.535	-0.560	-0.560	0.000	0.000	0.000	0.000
226	A	226	ILE	0	-0.035	-0.018	17.351	0.060	0.060	0.000	0.000	0.000	0.000
227	A	227	GLN	0	-0.052	-0.043	20.526	0.017	0.017	0.000	0.000	0.000	0.000
228	A	228	LEU	0	-0.053	-0.018	23.777	0.026	0.026	0.000	0.000	0.000	0.000
229	A	229	MET	0	0.017	0.024	22.179	-0.011	-0.011	0.000	0.000	0.000	0.000
230	A	230	VAL	0	-0.005	-0.012	25.742	0.021	0.021	0.000	0.000	0.000	0.000
231	A	231	ASN	0	-0.019	0.000	27.217	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.013	-0.019	28.211	0.012	0.012	0.000	0.000	0.000	0.000
233	A	233	LEU	0	-0.043	-0.010	30.432	0.005	0.005	0.000	0.000	0.000	0.000
234	A	234	SER	0	-0.050	-0.045	32.351	0.005	0.005	0.000	0.000	0.000	0.000
235	A	235	LEU	0	0.049	0.017	34.498	0.000	0.000	0.000	0.000	0.000	0.000
236	A	236	GLU	-1	-0.911	-0.966	37.770	-0.053	-0.053	0.000	0.000	0.000	0.000
237	A	237	LYS	1	0.953	0.989	34.059	0.053	0.053	0.000	0.000	0.000	0.000
238	A	238	GLN	0	-0.032	-0.010	35.414	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	239	THR	0	0.014	-0.009	34.688	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	240	THR	0	-0.005	0.010	33.256	0.004	0.004	0.000	0.000	0.000	0.000
241	A	241	VAL	0	0.004	-0.006	36.315	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	242	THR	0	-0.079	-0.020	39.745	0.003	0.003	0.000	0.000	0.000	0.000
243	A	243	PHE	0	0.048	0.013	35.982	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	244	GLU	-1	-0.839	-0.892	37.560	-0.122	-0.122	0.000	0.000	0.000	0.000
245	A	245	ARG	1	0.919	0.948	41.378	0.082	0.082	0.000	0.000	0.000	0.000
246	A	246	LEU	0	0.007	0.005	43.053	0.002	0.002	0.000	0.000	0.000	0.000
247	A	247	GLY	0	0.080	0.032	39.822	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	248	THR	0	-0.016	-0.016	39.690	-0.006	-0.006	0.000	0.000	0.000	0.000
249	A	249	GLU	-1	-0.904	-0.943	38.073	-0.122	-0.122	0.000	0.000	0.000	0.000
250	A	250	LEU	0	0.002	0.000	33.488	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	251	LYS	1	0.833	0.896	32.320	0.127	0.127	0.000	0.000	0.000	0.000
252	A	252	LYS	1	0.937	0.968	28.059	0.195	0.195	0.000	0.000	0.000	0.000
253	A	253	GLN	0	-0.004	-0.004	24.706	0.009	0.009	0.000	0.000	0.000	0.000
254	A	254	ARG	1	0.885	0.954	21.931	0.306	0.306	0.000	0.000	0.000	0.000
255	A	255	LEU	0	0.052	0.020	17.931	0.010	0.010	0.000	0.000	0.000	0.000
256	A	256	LEU	0	0.024	0.014	12.318	-0.028	-0.028	0.000	0.000	0.000	0.000
257	A	257	GLY	0	-0.043	-0.022	16.696	-0.049	-0.049	0.000	0.000	0.000	0.000
258	A	258	VAL	0	-0.037	-0.024	17.800	0.020	0.020	0.000	0.000	0.000	0.000
259	A	259	ASP	-1	-0.863	-0.925	20.565	-0.280	-0.280	0.000	0.000	0.000	0.000
260	A	260	LEU	0	0.004	0.021	20.714	-0.007	-0.007	0.000	0.000	0.000	0.000
261	A	261	SER	0	0.011	-0.004	24.857	0.029	0.029	0.000	0.000	0.000	0.000
262	A	262	PHE	0	-0.049	-0.032	27.192	-0.010	-0.010	0.000	0.000	0.000	0.000
263	A	263	TYR	0	-0.022	-0.030	29.377	0.010	0.010	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.788	-0.904	30.446	-0.144	-0.144	0.000	0.000	0.000	0.000
265	A	265	ILE	0	-0.032	-0.008	32.699	0.009	0.009	0.000	0.000	0.000	0.000
266	A	266	PRO	0	0.042	0.032	33.922	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	267	ILE	0	0.030	0.029	31.733	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	268	SER	0	0.011	-0.004	36.131	0.004	0.004	0.000	0.000	0.000	0.000
269	A	269	PRO	0	0.051	0.016	39.777	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	270	GLY	0	0.002	0.009	41.428	0.001	0.001	0.000	0.000	0.000	0.000
271	A	271	ARG	1	0.794	0.894	37.411	0.097	0.097	0.000	0.000	0.000	0.000
272	A	272	LYS	1	0.882	0.919	37.889	0.090	0.090	0.000	0.000	0.000	0.000
273	A	273	THR	0	0.031	-0.002	32.533	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	274	SER	0	-0.008	-0.047	32.470	-0.007	-0.007	0.000	0.000	0.000	0.000
275	A	275	GLU	-1	-0.753	-0.865	33.498	-0.108	-0.108	0.000	0.000	0.000	0.000
276	A	276	ILE	0	-0.053	-0.026	35.140	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	277	ILE	0	0.007	0.004	29.008	-0.006	-0.006	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.770	-0.869	32.110	-0.155	-0.155	0.000	0.000	0.000	0.000
279	A	279	SER	0	-0.011	-0.005	33.655	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	280	ALA	0	-0.006	0.005	32.245	0.000	0.000	0.000	0.000	0.000	0.000
281	A	281	VAL	0	0.038	0.023	29.548	-0.007	-0.007	0.000	0.000	0.000	0.000
282	A	282	ILE	0	0.002	0.012	32.225	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	283	ASP	-1	-0.772	-0.856	35.597	-0.151	-0.151	0.000	0.000	0.000	0.000
284	A	284	PHE	0	-0.012	-0.007	27.761	0.001	0.001	0.000	0.000	0.000	0.000
285	A	285	LYS	1	0.882	0.925	30.730	0.221	0.221	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.042	-0.007	33.774	0.002	0.002	0.000	0.000	0.000	0.000
287	A	287	LYS	1	0.851	0.914	35.306	0.152	0.152	0.000	0.000	0.000	0.000
288	A	288	HIS	0	-0.080	-0.032	29.498	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	289	SER	0	-0.100	-0.042	34.547	0.001	0.001	0.000	0.000	0.000	0.000
290	A	290	GLY	0	0.010	0.004	37.106	0.006	0.006	0.000	0.000	0.000	0.000
291	A	291	TYR	0	-0.086	-0.068	39.591	0.007	0.007	0.000	0.000	0.000	0.000
292	A	292	ASN	0	0.005	-0.014	39.805	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	293	SER	0	0.097	0.032	41.746	0.004	0.004	0.000	0.000	0.000	0.000
294	A	294	ALA	0	-0.030	-0.001	42.922	0.006	0.006	0.000	0.000	0.000	0.000
295	A	295	LEU	0	0.020	-0.003	42.614	0.005	0.005	0.000	0.000	0.000	0.000
296	A	296	ASP	-1	-0.828	-0.877	45.869	-0.090	-0.090	0.000	0.000	0.000	0.000
297	A	297	PHE	0	-0.012	-0.004	47.543	0.006	0.006	0.000	0.000	0.000	0.000
298	A	298	ILE	0	-0.006	-0.007	47.059	0.005	0.005	0.000	0.000	0.000	0.000
299	A	299	GLU	-1	-0.792	-0.884	49.606	-0.078	-0.078	0.000	0.000	0.000	0.000
300	A	300	ASN	0	0.030	0.029	51.945	0.005	0.005	0.000	0.000	0.000	0.000
301	A	301	GLN	0	0.013	0.002	52.999	0.002	0.002	0.000	0.000	0.000	0.000
302	A	302	LYS	1	0.779	0.869	52.128	0.082	0.082	0.000	0.000	0.000	0.000
303	A	303	ALA	0	0.013	0.007	56.065	0.003	0.003	0.000	0.000	0.000	0.000
304	A	304	ILE	0	0.021	0.012	57.190	0.003	0.003	0.000	0.000	0.000	0.000
305	A	305	LEU	0	-0.073	-0.031	57.670	0.003	0.003	0.000	0.000	0.000	0.000
306	A	306	LYS	1	0.832	0.905	60.609	0.060	0.060	0.000	0.000	0.000	0.000
307	A	307	ARG	1	0.994	0.988	62.964	0.052	0.052	0.000	0.000	0.000	0.000
308	A	308	LYS	1	0.873	0.940	62.541	0.054	0.054	0.000	0.000	0.000	0.000
309	A	309	LYN	0	0.084	0.081	65.077	0.001	0.001	0.000	0.000	0.000	0.000

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