FMO DATABASE

FMODB ID: Z6JJN

Calculation Name: 1K9O-I-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1K9O

Chain ID: I

ChEMBL ID:

UniProt ID: P14754

Base Structure: X-ray

Registration Date: 2023-09-20

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	OptH
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	376
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6197163.187521
FMO2-HF: Nuclear repulsion	6051607.531597
FMO2-HF: Total energy	-145555.655924
FMO2-MP2: Total energy	-145984.151886

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(I:11:GLY)

Summations of interaction energy for fragment #1(I:11:GLY)

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.
-0.732	1.943	0.109	-1.05	-1.735	0.004

Interaction energy analysis for fragmet #1(I:11:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : -0.007

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	I	13	THR	0	-0.051	-0.035	2.984	-0.126	2.010	0.104	-0.933	-1.308	0.004
4	I	14	ASP	-1	-0.937	-0.976	3.715	0.841	1.380	0.005	-0.117	-0.427	0.000
5	I	15	LEU	0	0.010	0.008	5.408	-0.124	-0.124	0.000	0.000	0.000	0.000
6	I	16	GLN	0	0.026	0.008	7.304	0.346	0.346	0.000	0.000	0.000	0.000
7	I	17	LYS	1	0.892	0.943	8.573	-0.469	-0.469	0.000	0.000	0.000	0.000
8	I	18	ILE	0	0.037	0.024	8.655	0.029	0.029	0.000	0.000	0.000	0.000
9	I	19	LEU	0	0.039	0.026	11.197	-0.001	-0.001	0.000	0.000	0.000	0.000
10	I	20	ARG	1	0.870	0.935	13.008	-0.174	-0.174	0.000	0.000	0.000	0.000
11	I	21	GLU	-1	-0.918	-0.965	13.968	0.144	0.144	0.000	0.000	0.000	0.000
12	I	22	SER	0	0.020	0.010	15.887	0.001	0.001	0.000	0.000	0.000	0.000
13	I	23	ASN	0	0.010	0.009	17.516	-0.009	-0.009	0.000	0.000	0.000	0.000
14	I	24	ASP	-1	-0.884	-0.921	19.181	0.060	0.060	0.000	0.000	0.000	0.000
15	I	25	GLN	0	-0.057	-0.036	20.380	0.005	0.005	0.000	0.000	0.000	0.000
16	I	26	PHE	0	0.061	0.013	22.011	0.000	0.000	0.000	0.000	0.000	0.000
17	I	27	THR	0	-0.016	-0.026	22.380	-0.002	-0.002	0.000	0.000	0.000	0.000
18	I	28	ALA	0	0.007	0.006	24.929	0.000	0.000	0.000	0.000	0.000	0.000
19	I	29	GLN	0	-0.039	-0.026	25.413	-0.004	-0.004	0.000	0.000	0.000	0.000
20	I	30	MET	0	0.015	0.028	26.334	0.000	0.000	0.000	0.000	0.000	0.000
21	I	31	PHE	0	-0.027	-0.007	28.946	0.001	0.001	0.000	0.000	0.000	0.000
22	I	32	SER	0	-0.008	-0.021	30.824	0.002	0.002	0.000	0.000	0.000	0.000
23	I	33	GLU	-1	-0.925	-0.969	32.316	-0.007	-0.007	0.000	0.000	0.000	0.000
24	I	34	VAL	0	0.048	0.038	32.156	0.000	0.000	0.000	0.000	0.000	0.000
25	I	35	VAL	0	-0.023	0.013	34.960	0.000	0.000	0.000	0.000	0.000	0.000
26	I	36	LYS	1	0.812	0.895	35.165	0.001	0.001	0.000	0.000	0.000	0.000
27	I	37	ALA	0	0.049	0.052	37.897	0.000	0.000	0.000	0.000	0.000	0.000
28	I	38	ASN	0	-0.097	-0.052	37.955	-0.001	-0.001	0.000	0.000	0.000	0.000
29	I	39	PRO	0	0.004	-0.011	40.934	0.002	0.002	0.000	0.000	0.000	0.000
30	I	40	GLY	0	-0.059	-0.023	43.016	0.000	0.000	0.000	0.000	0.000	0.000
31	I	41	GLN	0	0.028	-0.002	42.205	-0.001	-0.001	0.000	0.000	0.000	0.000
32	I	42	ASN	0	-0.010	0.000	39.452	0.002	0.002	0.000	0.000	0.000	0.000
33	I	43	VAL	0	0.025	0.019	35.385	-0.001	-0.001	0.000	0.000	0.000	0.000
34	I	44	VAL	0	-0.005	-0.025	31.807	0.002	0.002	0.000	0.000	0.000	0.000
35	I	45	LEU	0	0.003	0.020	28.483	-0.003	-0.003	0.000	0.000	0.000	0.000
36	I	46	SER	0	-0.020	-0.017	25.162	0.000	0.000	0.000	0.000	0.000	0.000
37	I	47	ALA	0	0.033	0.002	24.610	-0.005	-0.005	0.000	0.000	0.000	0.000
38	I	48	PHE	0	0.063	0.034	16.997	-0.005	-0.005	0.000	0.000	0.000	0.000
39	I	49	SER	0	0.004	-0.034	21.271	-0.014	-0.014	0.000	0.000	0.000	0.000
40	I	50	VAL	0	0.023	0.012	23.487	-0.006	-0.006	0.000	0.000	0.000	0.000
41	I	51	LEU	0	0.008	0.004	19.226	-0.004	-0.004	0.000	0.000	0.000	0.000
42	I	52	PRO	0	0.015	0.005	19.080	-0.009	-0.009	0.000	0.000	0.000	0.000
43	I	53	PRO	0	0.009	0.004	20.742	-0.007	-0.007	0.000	0.000	0.000	0.000
44	I	54	LEU	0	0.010	0.010	22.986	0.003	0.003	0.000	0.000	0.000	0.000
45	I	55	GLY	0	0.014	0.004	19.734	0.000	0.000	0.000	0.000	0.000	0.000
46	I	56	GLN	0	-0.062	-0.043	20.670	-0.007	-0.007	0.000	0.000	0.000	0.000
47	I	57	LEU	0	-0.017	-0.023	22.685	0.005	0.005	0.000	0.000	0.000	0.000
48	I	58	ALA	0	-0.034	-0.022	21.631	0.007	0.007	0.000	0.000	0.000	0.000
49	I	59	LEU	0	-0.007	-0.004	18.998	-0.005	-0.005	0.000	0.000	0.000	0.000
50	I	60	ALA	0	-0.047	-0.028	23.213	0.002	0.002	0.000	0.000	0.000	0.000
51	I	61	SER	0	-0.005	-0.004	26.770	0.008	0.008	0.000	0.000	0.000	0.000
52	I	62	VAL	0	0.026	0.025	26.359	-0.006	-0.006	0.000	0.000	0.000	0.000
53	I	63	GLY	0	-0.051	-0.041	27.784	0.006	0.006	0.000	0.000	0.000	0.000
54	I	64	GLU	-1	-0.850	-0.947	27.764	-0.035	-0.035	0.000	0.000	0.000	0.000
55	I	65	SER	0	-0.037	0.007	29.142	0.002	0.002	0.000	0.000	0.000	0.000
56	I	66	HIS	0	0.056	0.024	21.081	-0.003	-0.003	0.000	0.000	0.000	0.000
57	I	67	ASP	-1	-0.901	-0.954	23.986	-0.068	-0.068	0.000	0.000	0.000	0.000
58	I	68	GLU	-1	-0.905	-0.953	24.917	-0.033	-0.033	0.000	0.000	0.000	0.000
59	I	69	LEU	0	0.016	0.000	23.852	0.003	0.003	0.000	0.000	0.000	0.000
60	I	70	LEU	0	0.037	0.023	18.934	-0.002	-0.002	0.000	0.000	0.000	0.000
61	I	71	ARG	1	0.924	0.994	20.384	0.021	0.021	0.000	0.000	0.000	0.000
62	I	72	ALA	0	-0.015	-0.018	22.037	0.005	0.005	0.000	0.000	0.000	0.000
63	I	73	LEU	0	-0.061	-0.024	19.081	0.005	0.005	0.000	0.000	0.000	0.000
64	I	74	ALA	0	-0.055	-0.022	18.227	-0.006	-0.006	0.000	0.000	0.000	0.000
65	I	75	LEU	0	-0.020	-0.013	14.322	-0.012	-0.012	0.000	0.000	0.000	0.000
66	I	76	PRO	0	-0.008	-0.007	13.310	0.016	0.016	0.000	0.000	0.000	0.000
67	I	77	ASN	0	0.041	-0.007	14.806	-0.012	-0.012	0.000	0.000	0.000	0.000
68	I	78	ASP	-1	-0.865	-0.930	16.096	-0.165	-0.165	0.000	0.000	0.000	0.000
69	I	79	ASN	0	-0.119	-0.051	13.163	-0.040	-0.040	0.000	0.000	0.000	0.000
70	I	80	VAL	0	0.099	0.030	10.134	-0.021	-0.021	0.000	0.000	0.000	0.000
71	I	81	THR	0	0.009	0.007	12.179	-0.033	-0.033	0.000	0.000	0.000	0.000
72	I	82	LYS	1	0.932	0.962	14.828	0.221	0.221	0.000	0.000	0.000	0.000
73	I	83	ASP	-1	-0.853	-0.928	9.212	-0.527	-0.527	0.000	0.000	0.000	0.000
74	I	84	VAL	0	0.017	0.021	10.482	-0.074	-0.074	0.000	0.000	0.000	0.000
75	I	85	PHE	0	-0.005	-0.019	11.739	0.033	0.033	0.000	0.000	0.000	0.000
76	I	86	ALA	0	-0.007	0.000	12.551	0.037	0.037	0.000	0.000	0.000	0.000
77	I	87	ASP	-1	-0.901	-0.944	8.152	-1.034	-1.034	0.000	0.000	0.000	0.000
78	I	88	LEU	0	-0.049	-0.018	11.345	0.073	0.073	0.000	0.000	0.000	0.000
79	I	89	ASN	0	-0.071	-0.044	14.206	0.063	0.063	0.000	0.000	0.000	0.000
80	I	90	ARG	1	0.761	0.883	12.964	0.305	0.305	0.000	0.000	0.000	0.000
81	I	91	GLY	0	0.042	0.010	14.175	-0.010	-0.010	0.000	0.000	0.000	0.000
82	I	92	VAL	0	-0.006	0.014	16.087	0.013	0.013	0.000	0.000	0.000	0.000
83	I	93	ARG	1	0.935	0.965	19.376	0.084	0.084	0.000	0.000	0.000	0.000
84	I	94	ALA	0	-0.032	-0.020	22.244	0.006	0.006	0.000	0.000	0.000	0.000
85	I	95	VAL	0	0.015	0.012	19.907	0.003	0.003	0.000	0.000	0.000	0.000
86	I	96	LYS	1	0.939	0.971	20.949	-0.006	-0.006	0.000	0.000	0.000	0.000
87	I	97	GLY	0	0.055	0.044	24.242	0.003	0.003	0.000	0.000	0.000	0.000
88	I	98	VAL	0	-0.026	-0.017	24.820	0.001	0.001	0.000	0.000	0.000	0.000
89	I	99	ASP	-1	-0.895	-0.941	26.913	-0.034	-0.034	0.000	0.000	0.000	0.000
90	I	100	LEU	0	0.001	-0.003	23.248	0.002	0.002	0.000	0.000	0.000	0.000
91	I	101	LYS	1	0.793	0.911	26.520	0.033	0.033	0.000	0.000	0.000	0.000
92	I	102	MET	0	0.023	0.026	23.123	0.001	0.001	0.000	0.000	0.000	0.000
93	I	103	ALA	0	0.031	0.030	25.841	-0.007	-0.007	0.000	0.000	0.000	0.000
94	I	104	SER	0	-0.017	-0.029	25.571	0.004	0.004	0.000	0.000	0.000	0.000
95	I	105	LYS	1	0.855	0.948	27.415	0.060	0.060	0.000	0.000	0.000	0.000
96	I	106	ILE	0	0.042	0.029	27.769	0.004	0.004	0.000	0.000	0.000	0.000
97	I	107	TYR	0	-0.023	-0.017	31.292	-0.001	-0.001	0.000	0.000	0.000	0.000
98	I	108	VAL	0	0.017	-0.002	33.803	0.002	0.002	0.000	0.000	0.000	0.000
99	I	109	ALA	0	0.060	0.024	36.501	0.000	0.000	0.000	0.000	0.000	0.000
100	I	110	LYS	1	0.877	0.918	39.909	0.032	0.032	0.000	0.000	0.000	0.000
101	I	111	GLY	0	-0.070	0.003	41.522	0.000	0.000	0.000	0.000	0.000	0.000
102	I	112	LEU	0	0.036	0.009	37.195	0.000	0.000	0.000	0.000	0.000	0.000
103	I	113	GLU	-1	-0.892	-0.938	37.838	-0.045	-0.045	0.000	0.000	0.000	0.000
104	I	114	LEU	0	-0.005	-0.016	31.746	-0.001	-0.001	0.000	0.000	0.000	0.000
105	I	115	ASN	0	-0.039	-0.022	28.311	0.003	0.003	0.000	0.000	0.000	0.000
106	I	116	ASP	-1	-0.894	-0.969	30.213	-0.067	-0.067	0.000	0.000	0.000	0.000
107	I	117	ASP	-1	-0.939	-0.970	26.582	-0.105	-0.105	0.000	0.000	0.000	0.000
108	I	118	PHE	0	-0.018	-0.022	22.784	-0.009	-0.009	0.000	0.000	0.000	0.000
109	I	119	ALA	0	0.027	0.028	25.478	-0.005	-0.005	0.000	0.000	0.000	0.000
110	I	120	ALA	0	0.001	-0.047	25.008	0.002	0.002	0.000	0.000	0.000	0.000
111	I	121	VAL	0	0.019	0.031	19.653	-0.009	-0.009	0.000	0.000	0.000	0.000
112	I	122	SER	0	0.008	0.001	20.928	-0.011	-0.011	0.000	0.000	0.000	0.000
113	I	123	ARG	1	0.930	0.998	22.945	0.113	0.113	0.000	0.000	0.000	0.000
114	I	124	ASP	-1	-0.942	-0.981	19.753	-0.148	-0.148	0.000	0.000	0.000	0.000
115	I	125	VAL	0	-0.078	-0.024	16.152	-0.028	-0.028	0.000	0.000	0.000	0.000
116	I	126	PHE	0	0.027	0.023	17.628	-0.013	-0.013	0.000	0.000	0.000	0.000
117	I	127	GLY	0	-0.006	0.038	20.386	0.010	0.010	0.000	0.000	0.000	0.000
118	I	128	SER	0	-0.051	-0.016	22.304	0.012	0.012	0.000	0.000	0.000	0.000
119	I	129	GLU	-1	-0.876	-0.945	25.575	-0.071	-0.071	0.000	0.000	0.000	0.000
120	I	130	VAL	0	-0.008	-0.011	28.392	0.002	0.002	0.000	0.000	0.000	0.000
121	I	131	GLN	0	-0.009	0.000	30.651	0.004	0.004	0.000	0.000	0.000	0.000
122	I	132	ASN	0	0.034	0.017	34.183	0.003	0.003	0.000	0.000	0.000	0.000
123	I	133	VAL	0	-0.005	-0.006	37.577	0.001	0.001	0.000	0.000	0.000	0.000
124	I	134	ASP	-1	-0.852	-0.944	40.372	-0.030	-0.030	0.000	0.000	0.000	0.000
125	I	135	PHE	0	0.022	0.008	37.889	0.001	0.001	0.000	0.000	0.000	0.000
126	I	136	VAL	0	0.013	0.023	43.750	0.001	0.001	0.000	0.000	0.000	0.000
127	I	137	LYS	1	0.843	0.942	46.611	0.027	0.027	0.000	0.000	0.000	0.000
128	I	138	SER	0	0.144	0.078	45.821	-0.001	-0.001	0.000	0.000	0.000	0.000
129	I	139	VAL	0	0.025	0.005	45.571	-0.001	-0.001	0.000	0.000	0.000	0.000
130	I	140	GLU	-1	-0.994	-1.004	45.622	-0.030	-0.030	0.000	0.000	0.000	0.000
131	I	141	ALA	0	0.034	-0.002	42.335	-0.001	-0.001	0.000	0.000	0.000	0.000
132	I	142	ALA	0	0.008	-0.004	41.374	-0.002	-0.002	0.000	0.000	0.000	0.000
133	I	143	GLY	0	-0.026	-0.013	41.792	0.000	0.000	0.000	0.000	0.000	0.000
134	I	144	ALA	0	0.005	-0.004	40.508	-0.001	-0.001	0.000	0.000	0.000	0.000
135	I	145	ILE	0	0.012	0.022	36.355	-0.002	-0.002	0.000	0.000	0.000	0.000
136	I	146	ASN	0	-0.001	-0.014	37.105	-0.003	-0.003	0.000	0.000	0.000	0.000
137	I	147	LYS	1	0.923	0.972	38.687	0.030	0.030	0.000	0.000	0.000	0.000
138	I	148	TRP	0	0.046	0.044	28.921	0.000	0.000	0.000	0.000	0.000	0.000
139	I	149	VAL	0	0.009	-0.001	33.628	-0.003	-0.003	0.000	0.000	0.000	0.000
140	I	150	GLU	-1	-0.896	-0.930	34.720	-0.026	-0.026	0.000	0.000	0.000	0.000
141	I	151	ASP	-1	-0.907	-0.966	35.736	-0.035	-0.035	0.000	0.000	0.000	0.000
142	I	152	GLN	0	-0.044	-0.015	29.012	-0.005	-0.005	0.000	0.000	0.000	0.000
143	I	153	THR	0	-0.008	-0.018	31.250	0.000	0.000	0.000	0.000	0.000	0.000
144	I	154	ASN	0	-0.002	-0.013	33.228	0.001	0.001	0.000	0.000	0.000	0.000
145	I	155	ASN	0	-0.065	-0.052	36.028	0.005	0.005	0.000	0.000	0.000	0.000
146	I	156	ARG	1	0.863	0.944	35.127	0.023	0.023	0.000	0.000	0.000	0.000
147	I	157	ILE	0	0.009	0.015	32.903	0.002	0.002	0.000	0.000	0.000	0.000
148	I	158	LYS	1	0.921	0.971	37.098	0.020	0.020	0.000	0.000	0.000	0.000
149	I	159	ASN	0	-0.049	-0.038	40.217	0.000	0.000	0.000	0.000	0.000	0.000
150	I	160	LEU	0	-0.028	0.004	34.180	0.001	0.001	0.000	0.000	0.000	0.000
151	I	161	VAL	0	0.018	0.001	38.537	0.001	0.001	0.000	0.000	0.000	0.000
152	I	162	ASP	-1	-0.844	-0.925	40.442	-0.019	-0.019	0.000	0.000	0.000	0.000
153	I	163	PRO	0	-0.019	-0.047	44.040	-0.001	-0.001	0.000	0.000	0.000	0.000
154	I	164	ASP	-1	-0.939	-0.935	46.421	-0.018	-0.018	0.000	0.000	0.000	0.000
155	I	165	ALA	0	-0.067	-0.034	42.243	0.000	0.000	0.000	0.000	0.000	0.000
156	I	166	LEU	0	-0.122	-0.060	41.097	-0.002	-0.002	0.000	0.000	0.000	0.000
157	I	167	ASP	-1	-0.820	-0.902	44.442	-0.021	-0.021	0.000	0.000	0.000	0.000
158	I	168	GLU	-1	-0.981	-1.011	44.555	-0.033	-0.033	0.000	0.000	0.000	0.000
159	I	169	THR	0	-0.040	0.003	44.927	0.000	0.000	0.000	0.000	0.000	0.000
160	I	170	THR	0	-0.051	-0.040	39.798	-0.001	-0.001	0.000	0.000	0.000	0.000
161	I	171	ARG	1	0.937	0.976	38.685	0.034	0.034	0.000	0.000	0.000	0.000
162	I	172	SER	0	-0.005	-0.034	34.527	-0.004	-0.004	0.000	0.000	0.000	0.000
163	I	173	VAL	0	0.005	0.028	35.544	0.002	0.002	0.000	0.000	0.000	0.000
164	I	174	LEU	0	-0.012	-0.002	28.281	-0.004	-0.004	0.000	0.000	0.000	0.000
165	I	175	VAL	0	0.010	0.014	32.192	0.004	0.004	0.000	0.000	0.000	0.000
166	I	176	ASN	0	0.026	-0.008	27.069	-0.001	-0.001	0.000	0.000	0.000	0.000
167	I	177	ALA	0	0.012	0.001	29.658	0.006	0.006	0.000	0.000	0.000	0.000
168	I	178	ILE	0	0.019	0.011	26.545	-0.005	-0.005	0.000	0.000	0.000	0.000
169	I	179	TYR	0	-0.044	-0.029	29.589	0.004	0.004	0.000	0.000	0.000	0.000
170	I	180	PHE	0	0.044	0.004	27.043	-0.002	-0.002	0.000	0.000	0.000	0.000
171	I	181	LYS	1	0.906	0.964	30.688	0.012	0.012	0.000	0.000	0.000	0.000
172	I	182	GLY	0	-0.026	-0.003	30.312	-0.002	-0.002	0.000	0.000	0.000	0.000
173	I	183	SER	0	0.012	0.020	30.488	0.001	0.001	0.000	0.000	0.000	0.000
174	I	184	TRP	0	-0.051	-0.037	30.361	0.002	0.002	0.000	0.000	0.000	0.000
175	I	185	LYS	1	0.830	0.889	27.169	-0.038	-0.038	0.000	0.000	0.000	0.000
176	I	186	ASP	-1	-0.861	-0.930	30.812	0.017	0.017	0.000	0.000	0.000	0.000
177	I	187	LYS	1	0.774	0.949	34.503	-0.007	-0.007	0.000	0.000	0.000	0.000
178	I	188	PHE	0	-0.049	-0.007	36.226	0.002	0.002	0.000	0.000	0.000	0.000
179	I	189	VAL	0	-0.016	-0.010	40.036	-0.001	-0.001	0.000	0.000	0.000	0.000
180	I	190	LYS	1	1.003	0.983	43.360	0.001	0.001	0.000	0.000	0.000	0.000
181	I	191	GLU	-1	-0.918	-0.961	45.377	0.003	0.003	0.000	0.000	0.000	0.000
182	I	192	ARG	1	0.811	0.910	44.776	-0.013	-0.013	0.000	0.000	0.000	0.000
183	I	193	THR	0	-0.055	-0.021	44.247	0.001	0.001	0.000	0.000	0.000	0.000
184	I	194	MET	0	-0.016	0.004	46.745	0.000	0.000	0.000	0.000	0.000	0.000
185	I	195	ASP	-1	-0.868	-0.942	48.405	0.004	0.004	0.000	0.000	0.000	0.000
186	I	196	ARG	1	0.861	0.921	46.977	-0.011	-0.011	0.000	0.000	0.000	0.000
187	I	197	ASP	-1	-0.874	-0.948	48.883	0.008	0.008	0.000	0.000	0.000	0.000
188	I	198	PHE	0	0.006	0.012	42.334	0.001	0.001	0.000	0.000	0.000	0.000
189	I	199	HIS	1	0.826	0.913	46.867	-0.012	-0.012	0.000	0.000	0.000	0.000
190	I	200	VAL	0	0.064	0.035	46.726	0.001	0.001	0.000	0.000	0.000	0.000
191	I	201	SER	0	-0.033	-0.020	47.521	0.000	0.000	0.000	0.000	0.000	0.000
192	I	202	LYS	1	0.927	0.967	49.209	-0.008	-0.008	0.000	0.000	0.000	0.000
193	I	203	ASP	-1	-0.876	-0.939	51.305	0.007	0.007	0.000	0.000	0.000	0.000
194	I	204	LYS	1	0.944	0.968	51.990	-0.003	-0.003	0.000	0.000	0.000	0.000
195	I	205	THR	0	-0.012	-0.008	51.225	0.001	0.001	0.000	0.000	0.000	0.000
196	I	206	ILE	0	-0.031	0.009	47.990	-0.001	-0.001	0.000	0.000	0.000	0.000
197	I	207	LYS	1	0.906	0.949	50.787	-0.006	-0.006	0.000	0.000	0.000	0.000
198	I	208	VAL	0	0.040	0.024	45.379	-0.001	-0.001	0.000	0.000	0.000	0.000
199	I	209	PRO	0	0.029	0.030	45.819	0.001	0.001	0.000	0.000	0.000	0.000
200	I	210	THR	0	-0.057	-0.050	43.560	0.000	0.000	0.000	0.000	0.000	0.000
201	I	211	MET	0	-0.014	0.004	37.957	-0.001	-0.001	0.000	0.000	0.000	0.000
202	I	212	ILE	0	0.005	0.008	42.102	0.001	0.001	0.000	0.000	0.000	0.000
203	I	213	GLY	0	-0.045	-0.040	40.493	-0.001	-0.001	0.000	0.000	0.000	0.000
204	I	214	LYS	1	0.902	0.971	39.422	-0.016	-0.016	0.000	0.000	0.000	0.000
205	I	215	LYS	1	0.871	0.948	33.984	-0.020	-0.020	0.000	0.000	0.000	0.000
206	I	216	ASP	-1	-0.820	-0.896	31.784	0.037	0.037	0.000	0.000	0.000	0.000
207	I	217	VAL	0	-0.066	-0.035	30.690	0.001	0.001	0.000	0.000	0.000	0.000
208	I	218	ARG	1	0.925	0.974	22.962	-0.087	-0.087	0.000	0.000	0.000	0.000
209	I	219	TYR	0	0.012	-0.008	29.637	-0.004	-0.004	0.000	0.000	0.000	0.000
210	I	220	ALA	0	0.062	0.037	30.301	0.005	0.005	0.000	0.000	0.000	0.000
211	I	221	ASP	-1	-0.933	-0.925	32.418	0.034	0.034	0.000	0.000	0.000	0.000
212	I	222	VAL	0	0.003	-0.010	31.184	0.004	0.004	0.000	0.000	0.000	0.000
213	I	223	PRO	0	0.055	0.018	33.960	-0.003	-0.003	0.000	0.000	0.000	0.000
214	I	224	GLU	-1	-0.908	-0.957	30.422	0.050	0.050	0.000	0.000	0.000	0.000
215	I	225	LEU	0	0.004	-0.019	30.612	-0.003	-0.003	0.000	0.000	0.000	0.000
216	I	226	ASP	-1	-0.936	-0.937	35.030	0.023	0.023	0.000	0.000	0.000	0.000
217	I	227	ALA	0	0.031	0.010	35.096	-0.003	-0.003	0.000	0.000	0.000	0.000
218	I	228	LYS	1	0.918	0.979	35.591	-0.027	-0.027	0.000	0.000	0.000	0.000
219	I	229	MET	0	-0.012	0.000	27.050	-0.001	-0.001	0.000	0.000	0.000	0.000
220	I	230	ILE	0	-0.034	-0.020	32.017	0.002	0.002	0.000	0.000	0.000	0.000
221	I	231	GLU	-1	-0.820	-0.923	24.693	0.067	0.067	0.000	0.000	0.000	0.000
222	I	232	MET	0	-0.033	-0.006	29.215	0.000	0.000	0.000	0.000	0.000	0.000
223	I	233	SER	0	0.059	0.034	26.250	-0.003	-0.003	0.000	0.000	0.000	0.000
224	I	234	TYR	0	0.035	0.009	26.664	-0.004	-0.004	0.000	0.000	0.000	0.000
225	I	235	GLU	-1	-0.896	-0.971	26.923	0.008	0.008	0.000	0.000	0.000	0.000
226	I	236	GLY	0	-0.083	-0.055	24.033	-0.003	-0.003	0.000	0.000	0.000	0.000
227	I	237	ASP	-1	-0.867	-0.900	22.703	0.048	0.048	0.000	0.000	0.000	0.000
228	I	238	GLN	0	0.034	0.012	18.185	-0.006	-0.006	0.000	0.000	0.000	0.000
229	I	239	ALA	0	0.013	0.018	20.657	0.001	0.001	0.000	0.000	0.000	0.000
230	I	240	SER	0	0.003	-0.012	23.362	0.000	0.000	0.000	0.000	0.000	0.000
231	I	241	MET	0	-0.058	-0.004	25.557	-0.003	-0.003	0.000	0.000	0.000	0.000
232	I	242	ILE	0	0.022	-0.003	25.646	0.002	0.002	0.000	0.000	0.000	0.000
233	I	243	ILE	0	-0.012	-0.001	28.781	-0.005	-0.005	0.000	0.000	0.000	0.000
234	I	244	ILE	0	0.010	0.004	29.357	0.004	0.004	0.000	0.000	0.000	0.000
235	I	245	LEU	0	-0.030	-0.020	33.498	-0.003	-0.003	0.000	0.000	0.000	0.000
236	I	246	PRO	0	0.008	0.016	37.266	0.002	0.002	0.000	0.000	0.000	0.000
237	I	247	ASN	0	-0.029	-0.045	39.207	-0.002	-0.002	0.000	0.000	0.000	0.000
238	I	248	GLN	0	-0.015	0.004	41.903	-0.002	-0.002	0.000	0.000	0.000	0.000
239	I	249	VAL	0	-0.062	-0.030	43.371	0.000	0.000	0.000	0.000	0.000	0.000
240	I	250	ASP	-1	-0.887	-0.965	44.632	0.012	0.012	0.000	0.000	0.000	0.000
241	I	251	GLY	0	-0.018	-0.003	41.971	0.000	0.000	0.000	0.000	0.000	0.000
242	I	252	ILE	0	0.024	0.008	37.508	0.001	0.001	0.000	0.000	0.000	0.000
243	I	253	THR	0	0.006	-0.003	38.589	0.001	0.001	0.000	0.000	0.000	0.000
244	I	254	ALA	0	0.004	0.008	39.435	0.000	0.000	0.000	0.000	0.000	0.000
245	I	255	LEU	0	0.002	0.001	33.753	0.002	0.002	0.000	0.000	0.000	0.000
246	I	256	GLU	-1	-0.814	-0.936	34.616	0.009	0.009	0.000	0.000	0.000	0.000
247	I	257	GLN	0	-0.020	-0.007	34.019	-0.001	-0.001	0.000	0.000	0.000	0.000
248	I	258	LYS	1	0.894	0.947	33.541	-0.028	-0.028	0.000	0.000	0.000	0.000
249	I	259	LEU	0	0.009	0.010	30.229	0.004	0.004	0.000	0.000	0.000	0.000
250	I	260	LYS	1	0.905	0.969	29.688	-0.011	-0.011	0.000	0.000	0.000	0.000
251	I	261	ASP	-1	-0.910	-0.952	27.173	0.047	0.047	0.000	0.000	0.000	0.000
252	I	262	PRO	0	-0.010	-0.023	23.236	0.004	0.004	0.000	0.000	0.000	0.000
253	I	263	LYS	1	0.913	0.960	22.193	-0.050	-0.050	0.000	0.000	0.000	0.000
254	I	264	ALA	0	-0.026	-0.010	24.290	0.008	0.008	0.000	0.000	0.000	0.000
255	I	265	LEU	0	0.023	0.026	23.831	0.001	0.001	0.000	0.000	0.000	0.000
256	I	266	SER	0	0.025	0.004	20.526	0.001	0.001	0.000	0.000	0.000	0.000
257	I	267	ARG	1	0.907	0.947	22.829	-0.060	-0.060	0.000	0.000	0.000	0.000
258	I	268	ALA	0	-0.021	0.002	25.534	-0.002	-0.002	0.000	0.000	0.000	0.000
259	I	269	GLU	-1	-0.856	-0.930	22.341	0.084	0.084	0.000	0.000	0.000	0.000
260	I	270	GLU	-1	-0.984	-0.982	22.216	0.144	0.144	0.000	0.000	0.000	0.000
261	I	271	ARG	1	0.803	0.894	25.375	-0.062	-0.062	0.000	0.000	0.000	0.000
262	I	272	LEU	0	-0.035	-0.017	25.487	-0.006	-0.006	0.000	0.000	0.000	0.000
263	I	273	TYR	0	-0.049	-0.024	27.808	0.006	0.006	0.000	0.000	0.000	0.000
264	I	274	ASN	0	-0.015	-0.016	26.978	-0.004	-0.004	0.000	0.000	0.000	0.000
265	I	275	THR	0	-0.050	-0.027	30.679	-0.001	-0.001	0.000	0.000	0.000	0.000
266	I	276	GLU	-1	-0.837	-0.905	33.871	0.031	0.031	0.000	0.000	0.000	0.000
267	I	277	VAL	0	-0.026	-0.023	36.549	-0.001	-0.001	0.000	0.000	0.000	0.000
268	I	278	GLU	-1	-0.855	-0.931	38.413	0.016	0.016	0.000	0.000	0.000	0.000
269	I	279	ILE	0	0.000	-0.004	36.059	0.000	0.000	0.000	0.000	0.000	0.000
270	I	280	THR	0	-0.001	-0.017	39.429	-0.002	-0.002	0.000	0.000	0.000	0.000
271	I	281	LEU	0	0.022	0.007	35.945	0.000	0.000	0.000	0.000	0.000	0.000
272	I	282	PRO	0	0.026	0.019	40.121	-0.001	-0.001	0.000	0.000	0.000	0.000
273	I	283	LYS	1	0.896	0.958	39.992	-0.001	-0.001	0.000	0.000	0.000	0.000
274	I	284	PHE	0	-0.004	-0.019	34.647	0.000	0.000	0.000	0.000	0.000	0.000
275	I	285	LYS	1	0.949	0.984	38.266	0.006	0.006	0.000	0.000	0.000	0.000
276	I	286	ILE	0	-0.026	0.001	35.981	0.001	0.001	0.000	0.000	0.000	0.000
277	I	287	GLU	-1	-0.957	-0.973	36.734	-0.015	-0.015	0.000	0.000	0.000	0.000
278	I	288	THR	0	0.024	0.024	35.538	0.002	0.002	0.000	0.000	0.000	0.000
279	I	289	THR	0	-0.010	-0.019	35.836	-0.003	-0.003	0.000	0.000	0.000	0.000
280	I	290	THR	0	0.024	0.003	33.088	0.003	0.003	0.000	0.000	0.000	0.000
281	I	291	ASP	-1	-0.790	-0.898	35.311	-0.028	-0.028	0.000	0.000	0.000	0.000
282	I	292	LEU	0	-0.016	-0.030	29.548	0.001	0.001	0.000	0.000	0.000	0.000
283	I	293	LYS	1	0.914	0.991	32.576	0.027	0.027	0.000	0.000	0.000	0.000
284	I	294	GLU	-1	-0.929	-0.958	34.807	-0.016	-0.016	0.000	0.000	0.000	0.000
285	I	295	VAL	0	0.019	-0.004	31.148	0.001	0.001	0.000	0.000	0.000	0.000
286	I	296	LEU	0	0.019	-0.007	27.922	0.001	0.001	0.000	0.000	0.000	0.000
287	I	297	SER	0	-0.023	-0.010	31.005	0.000	0.000	0.000	0.000	0.000	0.000
288	I	298	ASN	0	-0.116	-0.051	33.581	0.002	0.002	0.000	0.000	0.000	0.000
289	I	299	MET	0	-0.049	-0.020	26.672	0.003	0.003	0.000	0.000	0.000	0.000
290	I	300	ASN	0	-0.164	-0.080	28.671	-0.002	-0.002	0.000	0.000	0.000	0.000
291	I	301	ILE	0	0.065	0.040	25.970	-0.004	-0.004	0.000	0.000	0.000	0.000
292	I	302	LYS	1	0.968	0.983	30.034	0.022	0.022	0.000	0.000	0.000	0.000
293	I	303	LYS	1	0.857	0.931	31.550	0.036	0.036	0.000	0.000	0.000	0.000
294	I	304	LEU	0	0.043	0.048	28.582	-0.001	-0.001	0.000	0.000	0.000	0.000
295	I	305	PHE	0	-0.020	-0.009	30.945	-0.001	-0.001	0.000	0.000	0.000	0.000
296	I	306	THR	0	0.020	0.013	35.161	0.004	0.004	0.000	0.000	0.000	0.000
297	I	307	PRO	0	0.037	-0.012	36.587	-0.003	-0.003	0.000	0.000	0.000	0.000
298	I	308	GLY	0	-0.042	-0.015	38.359	0.002	0.002	0.000	0.000	0.000	0.000
299	I	309	ALA	0	-0.039	-0.020	35.835	0.000	0.000	0.000	0.000	0.000	0.000
300	I	310	ALA	0	0.003	0.020	32.620	-0.002	-0.002	0.000	0.000	0.000	0.000
301	I	311	ARG	1	0.880	0.928	31.455	0.046	0.046	0.000	0.000	0.000	0.000
302	I	312	LEU	0	0.018	0.019	29.626	-0.005	-0.005	0.000	0.000	0.000	0.000
303	I	313	GLU	-1	-0.877	-0.950	31.430	-0.052	-0.052	0.000	0.000	0.000	0.000
304	I	314	ASN	0	0.008	0.018	25.923	0.005	0.005	0.000	0.000	0.000	0.000
305	I	315	LEU	0	0.027	0.006	28.856	-0.005	-0.005	0.000	0.000	0.000	0.000
306	I	316	LEU	0	-0.039	0.010	30.019	0.000	0.000	0.000	0.000	0.000	0.000
307	I	317	LYS	1	0.885	0.954	32.331	0.063	0.063	0.000	0.000	0.000	0.000
308	I	318	THR	0	-0.016	-0.016	34.189	-0.002	-0.002	0.000	0.000	0.000	0.000
309	I	319	LYS	1	0.876	0.968	32.900	0.055	0.055	0.000	0.000	0.000	0.000
310	I	320	GLU	-1	-0.870	-0.944	34.975	-0.038	-0.038	0.000	0.000	0.000	0.000
311	I	321	SER	0	-0.060	-0.039	36.259	-0.002	-0.002	0.000	0.000	0.000	0.000
312	I	322	LEU	0	0.017	0.008	34.028	0.001	0.001	0.000	0.000	0.000	0.000
313	I	323	THR	0	0.021	-0.010	34.668	0.000	0.000	0.000	0.000	0.000	0.000
314	I	324	VAL	0	-0.057	0.005	31.752	0.000	0.000	0.000	0.000	0.000	0.000
315	I	325	ASP	-1	-0.807	-0.898	35.116	-0.032	-0.032	0.000	0.000	0.000	0.000
316	I	326	ALA	0	0.022	-0.004	36.714	0.003	0.003	0.000	0.000	0.000	0.000
317	I	327	ALA	0	0.015	-0.006	32.089	-0.004	-0.004	0.000	0.000	0.000	0.000
318	I	328	ILE	0	-0.009	0.016	33.870	0.003	0.003	0.000	0.000	0.000	0.000
319	I	329	GLN	0	0.007	-0.014	28.294	0.001	0.001	0.000	0.000	0.000	0.000
320	I	330	LYS	1	0.896	0.976	32.849	0.025	0.025	0.000	0.000	0.000	0.000
321	I	331	ALA	0	-0.014	-0.006	31.588	-0.003	-0.003	0.000	0.000	0.000	0.000
322	I	332	PHE	0	-0.027	-0.031	33.078	0.003	0.003	0.000	0.000	0.000	0.000
323	I	333	ILE	0	0.004	0.028	32.221	-0.001	-0.001	0.000	0.000	0.000	0.000
324	I	334	GLU	-1	-0.932	-0.994	34.006	-0.010	-0.010	0.000	0.000	0.000	0.000
325	I	335	VAL	0	0.004	0.010	34.007	0.000	0.000	0.000	0.000	0.000	0.000
326	I	336	ASN	0	-0.032	-0.039	36.421	0.001	0.001	0.000	0.000	0.000	0.000
327	I	337	GLU	-1	-0.768	-0.924	37.461	0.004	0.004	0.000	0.000	0.000	0.000
328	I	338	GLU	-1	-0.892	-0.943	36.371	-0.005	-0.005	0.000	0.000	0.000	0.000
329	I	339	GLY	0	0.050	-0.017	34.135	0.001	0.001	0.000	0.000	0.000	0.000
330	I	340	ALA	0	0.021	0.040	32.926	-0.002	-0.002	0.000	0.000	0.000	0.000
331	I	341	GLU	-1	-0.892	-0.948	35.007	0.018	0.018	0.000	0.000	0.000	0.000
332	I	342	ALA	0	-0.028	-0.012	36.956	0.000	0.000	0.000	0.000	0.000	0.000
333	I	343	ALA	0	-0.005	-0.070	40.046	-0.001	-0.001	0.000	0.000	0.000	0.000
334	I	344	ALA	0	-0.023	0.003	42.575	0.000	0.000	0.000	0.000	0.000	0.000
335	I	345	ALA	0	-0.013	-0.006	45.353	0.001	0.001	0.000	0.000	0.000	0.000
336	I	346	ASN	0	-0.044	-0.082	40.067	-0.001	-0.001	0.000	0.000	0.000	0.000
337	I	347	ALA	0	0.051	0.085	40.897	0.000	0.000	0.000	0.000	0.000	0.000
338	I	348	PHE	0	0.143	0.077	36.520	0.000	0.000	0.000	0.000	0.000	0.000
339	I	349	GLY	0	-0.029	-0.009	39.958	-0.001	-0.001	0.000	0.000	0.000	0.000
340	I	350	ILE	0	-0.005	0.012	40.753	-0.002	-0.002	0.000	0.000	0.000	0.000
341	I	351	VAL	0	0.007	-0.010	43.604	0.001	0.001	0.000	0.000	0.000	0.000
342	I	352	PRO	0	-0.030	-0.004	44.151	-0.001	-0.001	0.000	0.000	0.000	0.000
343	I	353	LYS	1	0.970	0.971	47.299	-0.010	-0.010	0.000	0.000	0.000	0.000
344	I	354	SER	0	-0.022	-0.001	46.737	-0.001	-0.001	0.000	0.000	0.000	0.000
345	I	355	LEU	0	-0.001	-0.011	47.998	0.000	0.000	0.000	0.000	0.000	0.000
346	I	356	ILE	0	-0.003	0.006	42.975	0.000	0.000	0.000	0.000	0.000	0.000
347	I	357	LEU	0	-0.019	-0.003	44.963	0.000	0.000	0.000	0.000	0.000	0.000
348	I	358	TYR	0	0.008	0.001	40.367	0.000	0.000	0.000	0.000	0.000	0.000
349	I	359	PRO	0	-0.010	-0.009	41.048	-0.001	-0.001	0.000	0.000	0.000	0.000
350	I	360	GLU	-1	-0.853	-0.907	41.693	0.017	0.017	0.000	0.000	0.000	0.000
351	I	361	VAL	0	-0.027	-0.009	37.761	0.001	0.001	0.000	0.000	0.000	0.000
352	I	362	HIS	0	-0.056	-0.046	41.001	-0.002	-0.002	0.000	0.000	0.000	0.000
353	I	363	ILE	0	-0.013	0.008	37.252	0.001	0.001	0.000	0.000	0.000	0.000
354	I	364	ASP	-1	-0.877	-0.962	40.772	0.014	0.014	0.000	0.000	0.000	0.000
355	I	365	ARG	1	0.901	0.957	41.771	-0.018	-0.018	0.000	0.000	0.000	0.000
356	I	366	PRO	0	-0.024	-0.007	41.303	0.001	0.001	0.000	0.000	0.000	0.000
357	I	367	PHE	0	-0.019	0.001	35.497	0.002	0.002	0.000	0.000	0.000	0.000
358	I	368	TYR	0	0.013	0.022	27.753	-0.005	-0.005	0.000	0.000	0.000	0.000
359	I	369	PHE	0	-0.018	-0.027	31.074	0.003	0.003	0.000	0.000	0.000	0.000
360	I	370	GLU	-1	-0.756	-0.935	24.796	0.033	0.033	0.000	0.000	0.000	0.000
361	I	371	LEU	0	-0.039	0.028	24.505	0.005	0.005	0.000	0.000	0.000	0.000
362	I	372	LYS	1	0.843	0.905	20.674	-0.079	-0.079	0.000	0.000	0.000	0.000
363	I	373	ILE	0	-0.021	-0.026	18.994	0.004	0.004	0.000	0.000	0.000	0.000
364	I	374	ASP	-1	-0.893	-0.950	15.448	0.090	0.090	0.000	0.000	0.000	0.000
365	I	375	GLY	0	-0.020	-0.002	16.213	0.005	0.005	0.000	0.000	0.000	0.000
366	I	376	ILE	0	-0.009	-0.013	16.050	0.006	0.006	0.000	0.000	0.000	0.000
367	I	377	PRO	0	-0.036	-0.005	18.599	-0.010	-0.010	0.000	0.000	0.000	0.000
368	I	378	MET	0	0.026	0.017	19.304	-0.006	-0.006	0.000	0.000	0.000	0.000
369	I	379	PHE	0	-0.025	-0.028	23.049	-0.008	-0.008	0.000	0.000	0.000	0.000
370	I	380	ASN	0	-0.013	0.009	26.633	0.004	0.004	0.000	0.000	0.000	0.000
371	I	381	GLY	0	0.070	0.035	29.432	-0.005	-0.005	0.000	0.000	0.000	0.000
372	I	382	LYS	1	0.866	0.939	33.041	0.000	0.000	0.000	0.000	0.000	0.000
373	I	383	VAL	0	-0.021	-0.013	36.236	-0.003	-0.003	0.000	0.000	0.000	0.000
374	I	384	ILE	0	-0.002	-0.015	39.226	0.002	0.002	0.000	0.000	0.000	0.000
375	I	385	GLU	-1	-0.916	-0.975	42.603	0.003	0.003	0.000	0.000	0.000	0.000
376	I	386	PRO	0	-0.032	0.024	42.043	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(I:11:GLY)