FMO DATABASE

FMODB ID: QYRRY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6196572.477164
FMO2-HF: Nuclear repulsion	6051010.88566
FMO2-HF: Total energy	-145561.591504
FMO2-MP2: Total energy	-145989.698305

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.
-11.038	-8.948	7.374	-4.749	-4.717	-0.041

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 : 0.010 / q_NPA : 0.000

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	-0.055	-0.030	2.673	-0.671	1.880	0.211	-1.318	-1.444	0.003
4	I	14	ASP	-1	-0.891	-0.951	1.924	-12.089	-12.737	7.164	-3.399	-3.118	-0.044
5	I	15	LEU	0	-0.002	0.020	4.587	1.466	1.653	-0.001	-0.032	-0.155	0.000
6	I	16	GLN	0	-0.011	-0.019	6.931	1.113	1.113	0.000	0.000	0.000	0.000
7	I	17	LYS	1	0.920	0.955	7.554	1.599	1.599	0.000	0.000	0.000	0.000
8	I	18	ILE	0	0.036	0.019	8.154	0.383	0.383	0.000	0.000	0.000	0.000
9	I	19	LEU	0	0.037	0.022	10.544	0.278	0.278	0.000	0.000	0.000	0.000
10	I	20	ARG	1	0.792	0.873	12.005	1.036	1.036	0.000	0.000	0.000	0.000
11	I	21	GLU	-1	-0.838	-0.890	13.228	-0.681	-0.681	0.000	0.000	0.000	0.000
12	I	22	SER	0	0.001	0.003	15.006	0.069	0.069	0.000	0.000	0.000	0.000
13	I	23	ASN	0	-0.001	-0.006	16.676	0.106	0.106	0.000	0.000	0.000	0.000
14	I	24	ASP	-1	-0.850	-0.926	17.738	-0.509	-0.509	0.000	0.000	0.000	0.000
15	I	25	GLN	0	-0.082	-0.068	18.684	0.102	0.102	0.000	0.000	0.000	0.000
16	I	26	PHE	0	0.027	0.011	21.133	0.047	0.047	0.000	0.000	0.000	0.000
17	I	27	THR	0	0.001	-0.016	21.893	0.042	0.042	0.000	0.000	0.000	0.000
18	I	28	ALA	0	0.015	0.012	24.349	0.030	0.030	0.000	0.000	0.000	0.000
19	I	29	GLN	0	-0.028	-0.006	24.764	0.029	0.029	0.000	0.000	0.000	0.000
20	I	30	MET	0	0.074	0.025	26.640	0.028	0.028	0.000	0.000	0.000	0.000
21	I	31	PHE	0	-0.025	-0.007	28.363	0.022	0.022	0.000	0.000	0.000	0.000
22	I	32	SER	0	0.004	-0.016	30.290	0.023	0.023	0.000	0.000	0.000	0.000
23	I	33	GLU	-1	-0.874	-0.903	31.175	-0.166	-0.166	0.000	0.000	0.000	0.000
24	I	34	VAL	0	0.034	0.011	32.099	0.013	0.013	0.000	0.000	0.000	0.000
25	I	35	VAL	0	-0.014	0.002	34.231	0.013	0.013	0.000	0.000	0.000	0.000
26	I	36	LYS	1	0.727	0.830	34.756	0.178	0.178	0.000	0.000	0.000	0.000
27	I	37	ALA	0	0.031	0.031	37.313	0.008	0.008	0.000	0.000	0.000	0.000
28	I	38	ASN	0	-0.082	-0.034	37.321	0.011	0.011	0.000	0.000	0.000	0.000
29	I	39	PRO	0	0.000	-0.009	40.292	0.000	0.000	0.000	0.000	0.000	0.000
30	I	40	GLY	0	-0.050	-0.019	42.342	0.004	0.004	0.000	0.000	0.000	0.000
31	I	41	GLN	0	-0.004	-0.008	41.457	0.002	0.002	0.000	0.000	0.000	0.000
32	I	42	ASN	0	0.004	-0.008	39.036	-0.005	-0.005	0.000	0.000	0.000	0.000
33	I	43	VAL	0	0.029	0.012	34.889	0.002	0.002	0.000	0.000	0.000	0.000
34	I	44	VAL	0	-0.017	-0.021	31.194	-0.004	-0.004	0.000	0.000	0.000	0.000
35	I	45	LEU	0	-0.007	0.020	28.480	0.007	0.007	0.000	0.000	0.000	0.000
36	I	46	SER	0	-0.024	-0.045	24.486	-0.016	-0.016	0.000	0.000	0.000	0.000
37	I	47	ALA	0	0.054	0.037	23.714	0.003	0.003	0.000	0.000	0.000	0.000
38	I	48	PHE	0	0.076	0.032	16.278	0.000	0.000	0.000	0.000	0.000	0.000
39	I	49	SER	0	-0.025	-0.020	20.914	-0.013	-0.013	0.000	0.000	0.000	0.000
40	I	50	VAL	0	0.011	-0.001	23.215	0.013	0.013	0.000	0.000	0.000	0.000
41	I	51	LEU	0	-0.012	0.007	18.082	0.002	0.002	0.000	0.000	0.000	0.000
42	I	52	PRO	0	0.032	0.020	18.436	0.000	0.000	0.000	0.000	0.000	0.000
43	I	53	PRO	0	0.001	0.001	19.947	0.018	0.018	0.000	0.000	0.000	0.000
44	I	54	LEU	0	0.017	0.009	22.501	0.024	0.024	0.000	0.000	0.000	0.000
45	I	55	GLY	0	0.040	0.020	19.134	0.008	0.008	0.000	0.000	0.000	0.000
46	I	56	GLN	0	-0.031	-0.009	20.049	0.010	0.010	0.000	0.000	0.000	0.000
47	I	57	LEU	0	-0.007	-0.017	22.258	0.027	0.027	0.000	0.000	0.000	0.000
48	I	58	ALA	0	-0.028	0.002	20.777	0.023	0.023	0.000	0.000	0.000	0.000
49	I	59	LEU	0	0.015	0.001	17.904	0.017	0.017	0.000	0.000	0.000	0.000
50	I	60	ALA	0	-0.015	-0.002	22.193	0.028	0.028	0.000	0.000	0.000	0.000
51	I	61	SER	0	-0.028	-0.023	25.460	0.026	0.026	0.000	0.000	0.000	0.000
52	I	62	VAL	0	-0.003	0.001	25.614	-0.008	-0.008	0.000	0.000	0.000	0.000
53	I	63	GLY	0	-0.018	-0.011	27.048	0.013	0.013	0.000	0.000	0.000	0.000
54	I	64	GLU	-1	-0.857	-0.959	27.306	-0.153	-0.153	0.000	0.000	0.000	0.000
55	I	65	SER	0	-0.049	-0.022	27.931	-0.015	-0.015	0.000	0.000	0.000	0.000
56	I	66	HIS	0	0.007	0.004	21.095	-0.028	-0.028	0.000	0.000	0.000	0.000
57	I	67	ASP	-1	-0.872	-0.935	23.220	-0.237	-0.237	0.000	0.000	0.000	0.000
58	I	68	GLU	-1	-0.843	-0.908	23.839	-0.205	-0.205	0.000	0.000	0.000	0.000
59	I	69	LEU	0	0.017	0.007	23.050	-0.016	-0.016	0.000	0.000	0.000	0.000
60	I	70	LEU	0	0.009	0.009	18.466	-0.032	-0.032	0.000	0.000	0.000	0.000
61	I	71	ARG	1	0.910	0.962	19.916	0.235	0.235	0.000	0.000	0.000	0.000
62	I	72	ALA	0	-0.019	-0.010	22.046	-0.017	-0.017	0.000	0.000	0.000	0.000
63	I	73	LEU	0	-0.017	-0.007	18.568	-0.015	-0.015	0.000	0.000	0.000	0.000
64	I	74	ALA	0	-0.035	-0.013	17.744	-0.073	-0.073	0.000	0.000	0.000	0.000
65	I	75	LEU	0	0.013	0.011	13.590	-0.090	-0.090	0.000	0.000	0.000	0.000
66	I	76	PRO	0	-0.036	-0.029	12.704	0.078	0.078	0.000	0.000	0.000	0.000
67	I	77	ASN	0	0.007	-0.008	13.994	0.035	0.035	0.000	0.000	0.000	0.000
68	I	78	ASP	-1	-0.787	-0.880	15.512	-0.382	-0.382	0.000	0.000	0.000	0.000
69	I	79	ASN	0	0.003	0.011	13.128	-0.049	-0.049	0.000	0.000	0.000	0.000
70	I	80	VAL	0	0.029	0.010	9.898	-0.033	-0.033	0.000	0.000	0.000	0.000
71	I	81	THR	0	-0.027	-0.020	11.697	-0.138	-0.138	0.000	0.000	0.000	0.000
72	I	82	LYS	1	0.804	0.880	12.230	0.469	0.469	0.000	0.000	0.000	0.000
73	I	83	ASP	-1	-0.847	-0.913	9.026	-0.656	-0.656	0.000	0.000	0.000	0.000
74	I	84	VAL	0	0.017	0.010	9.889	-0.151	-0.151	0.000	0.000	0.000	0.000
75	I	85	PHE	0	0.010	-0.003	11.129	0.005	0.005	0.000	0.000	0.000	0.000
76	I	86	ALA	0	0.016	0.017	11.967	0.079	0.079	0.000	0.000	0.000	0.000
77	I	87	ASP	-1	-0.840	-0.926	7.675	-2.221	-2.221	0.000	0.000	0.000	0.000
78	I	88	LEU	0	-0.006	0.010	10.944	0.133	0.133	0.000	0.000	0.000	0.000
79	I	89	ASN	0	-0.060	-0.032	13.987	0.151	0.151	0.000	0.000	0.000	0.000
80	I	90	ARG	1	0.787	0.884	12.699	0.509	0.509	0.000	0.000	0.000	0.000
81	I	91	GLY	0	-0.021	-0.003	14.815	0.039	0.039	0.000	0.000	0.000	0.000
82	I	92	VAL	0	0.008	0.009	15.687	-0.007	-0.007	0.000	0.000	0.000	0.000
83	I	93	ARG	1	0.904	0.959	19.079	0.229	0.229	0.000	0.000	0.000	0.000
84	I	94	ALA	0	0.018	-0.008	21.930	0.019	0.019	0.000	0.000	0.000	0.000
85	I	95	VAL	0	0.004	0.009	19.729	-0.006	-0.006	0.000	0.000	0.000	0.000
86	I	96	LYS	1	0.815	0.918	20.646	0.237	0.237	0.000	0.000	0.000	0.000
87	I	97	GLY	0	0.053	0.029	24.618	-0.016	-0.016	0.000	0.000	0.000	0.000
88	I	98	VAL	0	-0.020	-0.020	24.390	0.006	0.006	0.000	0.000	0.000	0.000
89	I	99	ASP	-1	-0.831	-0.898	27.125	-0.177	-0.177	0.000	0.000	0.000	0.000
90	I	100	LEU	0	0.004	0.000	22.986	0.003	0.003	0.000	0.000	0.000	0.000
91	I	101	LYS	1	0.772	0.880	26.364	0.174	0.174	0.000	0.000	0.000	0.000
92	I	102	MET	0	0.003	0.012	22.982	-0.004	-0.004	0.000	0.000	0.000	0.000
93	I	103	ALA	0	0.019	0.020	25.782	0.000	0.000	0.000	0.000	0.000	0.000
94	I	104	SER	0	-0.014	-0.034	25.430	-0.009	-0.009	0.000	0.000	0.000	0.000
95	I	105	LYS	1	0.765	0.907	27.177	0.151	0.151	0.000	0.000	0.000	0.000
96	I	106	ILE	0	0.033	0.035	26.732	0.003	0.003	0.000	0.000	0.000	0.000
97	I	107	TYR	0	0.005	-0.011	30.622	0.004	0.004	0.000	0.000	0.000	0.000
98	I	108	VAL	0	0.024	0.000	33.540	-0.003	-0.003	0.000	0.000	0.000	0.000
99	I	109	ALA	0	0.062	0.042	36.146	0.004	0.004	0.000	0.000	0.000	0.000
100	I	110	LYS	1	0.799	0.862	39.402	0.075	0.075	0.000	0.000	0.000	0.000
101	I	111	GLY	0	-0.056	-0.012	41.238	0.003	0.003	0.000	0.000	0.000	0.000
102	I	112	LEU	0	0.046	0.030	36.609	0.000	0.000	0.000	0.000	0.000	0.000
103	I	113	GLU	-1	-0.852	-0.906	37.390	-0.083	-0.083	0.000	0.000	0.000	0.000
104	I	114	LEU	0	0.023	0.008	32.253	-0.003	-0.003	0.000	0.000	0.000	0.000
105	I	115	ASN	0	-0.039	-0.015	28.114	0.019	0.019	0.000	0.000	0.000	0.000
106	I	116	ASP	-1	-0.820	-0.903	29.263	-0.099	-0.099	0.000	0.000	0.000	0.000
107	I	117	ASP	-1	-0.917	-0.967	25.915	-0.118	-0.118	0.000	0.000	0.000	0.000
108	I	118	PHE	0	0.011	-0.004	22.608	-0.014	-0.014	0.000	0.000	0.000	0.000
109	I	119	ALA	0	0.023	0.026	25.230	-0.022	-0.022	0.000	0.000	0.000	0.000
110	I	120	ALA	0	-0.031	-0.012	25.117	-0.008	-0.008	0.000	0.000	0.000	0.000
111	I	121	VAL	0	0.040	0.011	19.611	-0.017	-0.017	0.000	0.000	0.000	0.000
112	I	122	SER	0	-0.044	-0.024	20.827	-0.040	-0.040	0.000	0.000	0.000	0.000
113	I	123	ARG	1	0.823	0.888	21.921	0.128	0.128	0.000	0.000	0.000	0.000
114	I	124	ASP	-1	-0.820	-0.873	19.381	-0.183	-0.183	0.000	0.000	0.000	0.000
115	I	125	VAL	0	-0.072	-0.031	15.652	-0.030	-0.030	0.000	0.000	0.000	0.000
116	I	126	PHE	0	-0.005	-0.012	17.252	-0.070	-0.070	0.000	0.000	0.000	0.000
117	I	127	GLY	0	0.003	0.038	19.982	0.001	0.001	0.000	0.000	0.000	0.000
118	I	128	SER	0	-0.058	-0.049	21.999	0.031	0.031	0.000	0.000	0.000	0.000
119	I	129	GLU	-1	-0.771	-0.876	25.239	-0.141	-0.141	0.000	0.000	0.000	0.000
120	I	130	VAL	0	-0.013	-0.018	27.775	-0.008	-0.008	0.000	0.000	0.000	0.000
121	I	131	GLN	0	-0.031	-0.024	30.395	0.011	0.011	0.000	0.000	0.000	0.000
122	I	132	ASN	0	0.011	-0.002	34.034	-0.005	-0.005	0.000	0.000	0.000	0.000
123	I	133	VAL	0	-0.030	-0.014	37.256	0.004	0.004	0.000	0.000	0.000	0.000
124	I	134	ASP	-1	-0.813	-0.911	40.044	-0.075	-0.075	0.000	0.000	0.000	0.000
125	I	135	PHE	0	0.062	0.013	37.538	0.000	0.000	0.000	0.000	0.000	0.000
126	I	136	VAL	0	0.028	0.034	43.587	0.001	0.001	0.000	0.000	0.000	0.000
127	I	137	LYS	1	0.744	0.872	46.662	0.072	0.072	0.000	0.000	0.000	0.000
128	I	138	SER	0	0.045	0.005	45.392	-0.001	-0.001	0.000	0.000	0.000	0.000
129	I	139	VAL	0	0.020	0.003	45.175	-0.004	-0.004	0.000	0.000	0.000	0.000
130	I	140	GLU	-1	-0.866	-0.906	45.266	-0.075	-0.075	0.000	0.000	0.000	0.000
131	I	141	ALA	0	-0.001	0.002	41.654	-0.003	-0.003	0.000	0.000	0.000	0.000
132	I	142	ALA	0	0.061	0.023	41.023	-0.006	-0.006	0.000	0.000	0.000	0.000
133	I	143	GLY	0	-0.016	-0.006	41.364	-0.004	-0.004	0.000	0.000	0.000	0.000
134	I	144	ALA	0	-0.012	-0.016	40.168	-0.003	-0.003	0.000	0.000	0.000	0.000
135	I	145	ILE	0	0.001	0.009	35.913	-0.005	-0.005	0.000	0.000	0.000	0.000
136	I	146	ASN	0	0.005	-0.009	36.690	-0.014	-0.014	0.000	0.000	0.000	0.000
137	I	147	LYS	1	0.800	0.886	38.029	0.100	0.100	0.000	0.000	0.000	0.000
138	I	148	TRP	0	0.034	0.018	28.691	-0.002	-0.002	0.000	0.000	0.000	0.000
139	I	149	VAL	0	0.027	0.008	32.979	-0.008	-0.008	0.000	0.000	0.000	0.000
140	I	150	GLU	-1	-0.793	-0.851	34.205	-0.109	-0.109	0.000	0.000	0.000	0.000
141	I	151	ASP	-1	-0.876	-0.931	35.602	-0.112	-0.112	0.000	0.000	0.000	0.000
142	I	152	GLN	0	-0.069	-0.033	29.071	-0.013	-0.013	0.000	0.000	0.000	0.000
143	I	153	THR	0	-0.004	-0.008	30.795	-0.009	-0.009	0.000	0.000	0.000	0.000
144	I	154	ASN	0	-0.037	-0.026	33.029	-0.002	-0.002	0.000	0.000	0.000	0.000
145	I	155	ASN	0	-0.014	-0.022	35.707	0.011	0.011	0.000	0.000	0.000	0.000
146	I	156	ARG	1	0.859	0.943	35.199	0.135	0.135	0.000	0.000	0.000	0.000
147	I	157	ILE	0	-0.028	-0.009	32.586	0.004	0.004	0.000	0.000	0.000	0.000
148	I	158	LYS	1	0.818	0.892	36.657	0.103	0.103	0.000	0.000	0.000	0.000
149	I	159	ASN	0	-0.030	-0.027	39.786	-0.003	-0.003	0.000	0.000	0.000	0.000
150	I	160	LEU	0	-0.001	0.012	33.421	-0.001	-0.001	0.000	0.000	0.000	0.000
151	I	161	VAL	0	0.001	-0.002	37.949	-0.003	-0.003	0.000	0.000	0.000	0.000
152	I	162	ASP	-1	-0.854	-0.927	39.976	-0.091	-0.091	0.000	0.000	0.000	0.000
153	I	163	PRO	0	-0.024	-0.030	43.751	-0.002	-0.002	0.000	0.000	0.000	0.000
154	I	164	ASP	-1	-0.895	-0.934	46.190	-0.081	-0.081	0.000	0.000	0.000	0.000
155	I	165	ALA	0	-0.090	-0.036	41.854	-0.001	-0.001	0.000	0.000	0.000	0.000
156	I	166	LEU	0	-0.065	-0.032	40.004	-0.005	-0.005	0.000	0.000	0.000	0.000
157	I	167	ASP	-1	-0.777	-0.865	43.880	-0.076	-0.076	0.000	0.000	0.000	0.000
158	I	168	GLU	-1	-0.955	-0.976	43.081	-0.093	-0.093	0.000	0.000	0.000	0.000
159	I	169	THR	0	-0.044	-0.025	43.858	0.002	0.002	0.000	0.000	0.000	0.000
160	I	170	THR	0	-0.122	-0.075	39.097	-0.005	-0.005	0.000	0.000	0.000	0.000
161	I	171	ARG	1	0.889	0.947	38.128	0.096	0.096	0.000	0.000	0.000	0.000
162	I	172	SER	0	-0.045	-0.055	34.091	-0.005	-0.005	0.000	0.000	0.000	0.000
163	I	173	VAL	0	0.001	0.007	34.944	0.000	0.000	0.000	0.000	0.000	0.000
164	I	174	LEU	0	-0.014	0.008	27.813	-0.004	-0.004	0.000	0.000	0.000	0.000
165	I	175	VAL	0	-0.001	-0.003	31.246	0.005	0.005	0.000	0.000	0.000	0.000
166	I	176	ASN	0	0.019	-0.001	26.252	-0.001	-0.001	0.000	0.000	0.000	0.000
167	I	177	ALA	0	0.021	0.010	28.896	0.015	0.015	0.000	0.000	0.000	0.000
168	I	178	ILE	0	0.017	0.004	26.333	-0.019	-0.019	0.000	0.000	0.000	0.000
169	I	179	TYR	0	-0.034	-0.028	29.256	0.015	0.015	0.000	0.000	0.000	0.000
170	I	180	PHE	0	0.032	0.013	27.079	-0.016	-0.016	0.000	0.000	0.000	0.000
171	I	181	LYS	1	0.803	0.902	30.372	0.135	0.135	0.000	0.000	0.000	0.000
172	I	182	GLY	0	0.016	0.005	29.853	-0.013	-0.013	0.000	0.000	0.000	0.000
173	I	183	SER	0	-0.039	0.006	30.486	0.010	0.010	0.000	0.000	0.000	0.000
174	I	184	TRP	0	-0.030	-0.033	30.437	-0.011	-0.011	0.000	0.000	0.000	0.000
175	I	185	LYS	1	0.836	0.903	27.593	0.142	0.142	0.000	0.000	0.000	0.000
176	I	186	ASP	-1	-0.734	-0.847	30.875	-0.081	-0.081	0.000	0.000	0.000	0.000
177	I	187	LYS	1	0.797	0.908	34.637	0.077	0.077	0.000	0.000	0.000	0.000
178	I	188	PHE	0	0.037	0.039	35.733	0.004	0.004	0.000	0.000	0.000	0.000
179	I	189	VAL	0	-0.017	-0.011	39.809	0.002	0.002	0.000	0.000	0.000	0.000
180	I	190	LYS	1	0.970	0.993	43.447	0.072	0.072	0.000	0.000	0.000	0.000
181	I	191	GLU	-1	-0.903	-0.973	45.401	-0.067	-0.067	0.000	0.000	0.000	0.000
182	I	192	ARG	1	0.703	0.815	43.736	0.073	0.073	0.000	0.000	0.000	0.000
183	I	193	THR	0	-0.040	-0.033	44.056	-0.002	-0.002	0.000	0.000	0.000	0.000
184	I	194	MET	0	-0.049	-0.013	46.307	0.004	0.004	0.000	0.000	0.000	0.000
185	I	195	ASP	-1	-0.863	-0.941	47.933	-0.075	-0.075	0.000	0.000	0.000	0.000
186	I	196	ARG	1	0.874	0.948	46.041	0.076	0.076	0.000	0.000	0.000	0.000
187	I	197	ASP	-1	-0.840	-0.913	48.476	-0.068	-0.068	0.000	0.000	0.000	0.000
188	I	198	PHE	0	0.016	0.010	41.609	-0.002	-0.002	0.000	0.000	0.000	0.000
189	I	199	HIS	1	0.795	0.874	46.382	0.082	0.082	0.000	0.000	0.000	0.000
190	I	200	VAL	0	0.028	0.013	45.936	-0.003	-0.003	0.000	0.000	0.000	0.000
191	I	201	SER	0	-0.011	-0.029	46.376	-0.003	-0.003	0.000	0.000	0.000	0.000
192	I	202	LYS	1	0.837	0.906	48.252	0.078	0.078	0.000	0.000	0.000	0.000
193	I	203	ASP	-1	-0.823	-0.867	50.167	-0.071	-0.071	0.000	0.000	0.000	0.000
194	I	204	LYS	1	0.806	0.900	49.613	0.085	0.085	0.000	0.000	0.000	0.000
195	I	205	THR	0	-0.008	-0.002	50.317	-0.004	-0.004	0.000	0.000	0.000	0.000
196	I	206	ILE	0	-0.012	0.007	47.559	0.003	0.003	0.000	0.000	0.000	0.000
197	I	207	LYS	1	0.804	0.879	50.014	0.064	0.064	0.000	0.000	0.000	0.000
198	I	208	VAL	0	0.040	0.025	45.063	0.000	0.000	0.000	0.000	0.000	0.000
199	I	209	PRO	0	0.028	0.020	45.509	0.000	0.000	0.000	0.000	0.000	0.000
200	I	210	THR	0	-0.036	-0.025	43.077	-0.007	-0.007	0.000	0.000	0.000	0.000
201	I	211	MET	0	-0.018	0.012	37.689	0.006	0.006	0.000	0.000	0.000	0.000
202	I	212	ILE	0	0.013	0.001	42.166	-0.002	-0.002	0.000	0.000	0.000	0.000
203	I	213	GLY	0	-0.044	-0.033	40.385	0.004	0.004	0.000	0.000	0.000	0.000
204	I	214	LYS	1	0.870	0.945	38.616	0.074	0.074	0.000	0.000	0.000	0.000
205	I	215	LYS	1	0.756	0.871	33.991	0.099	0.099	0.000	0.000	0.000	0.000
206	I	216	ASP	-1	-0.884	-0.933	31.645	-0.097	-0.097	0.000	0.000	0.000	0.000
207	I	217	VAL	0	-0.027	-0.014	30.295	-0.009	-0.009	0.000	0.000	0.000	0.000
208	I	218	ARG	1	0.829	0.909	22.686	0.227	0.227	0.000	0.000	0.000	0.000
209	I	219	TYR	0	0.023	-0.005	29.275	-0.004	-0.004	0.000	0.000	0.000	0.000
210	I	220	ALA	0	0.043	0.023	29.674	0.001	0.001	0.000	0.000	0.000	0.000
211	I	221	ASP	-1	-0.855	-0.900	31.832	-0.106	-0.106	0.000	0.000	0.000	0.000
212	I	222	VAL	0	0.020	0.005	30.393	-0.002	-0.002	0.000	0.000	0.000	0.000
213	I	223	PRO	0	0.043	0.015	33.178	-0.001	-0.001	0.000	0.000	0.000	0.000
214	I	224	GLU	-1	-0.815	-0.870	29.263	-0.184	-0.184	0.000	0.000	0.000	0.000
215	I	225	LEU	0	0.063	0.016	29.517	0.002	0.002	0.000	0.000	0.000	0.000
216	I	226	ASP	-1	-0.919	-0.940	33.739	-0.101	-0.101	0.000	0.000	0.000	0.000
217	I	227	ALA	0	0.002	0.011	34.110	0.002	0.002	0.000	0.000	0.000	0.000
218	I	228	LYS	1	0.830	0.908	34.611	0.104	0.104	0.000	0.000	0.000	0.000
219	I	229	MET	0	-0.016	0.001	26.586	-0.004	-0.004	0.000	0.000	0.000	0.000
220	I	230	ILE	0	-0.018	-0.017	31.254	0.010	0.010	0.000	0.000	0.000	0.000
221	I	231	GLU	-1	-0.777	-0.851	23.796	-0.258	-0.258	0.000	0.000	0.000	0.000
222	I	232	MET	0	-0.024	-0.015	28.452	0.018	0.018	0.000	0.000	0.000	0.000
223	I	233	SER	0	0.021	-0.005	26.005	-0.007	-0.007	0.000	0.000	0.000	0.000
224	I	234	TYR	0	0.015	0.000	26.541	0.013	0.013	0.000	0.000	0.000	0.000
225	I	235	GLU	-1	-0.899	-0.980	26.726	-0.129	-0.129	0.000	0.000	0.000	0.000
226	I	236	GLY	0	-0.025	-0.021	24.786	-0.013	-0.013	0.000	0.000	0.000	0.000
227	I	237	ASP	-1	-0.817	-0.878	22.931	-0.166	-0.166	0.000	0.000	0.000	0.000
228	I	238	GLN	0	0.029	0.008	16.937	0.045	0.045	0.000	0.000	0.000	0.000
229	I	239	ALA	0	0.006	0.015	20.273	-0.040	-0.040	0.000	0.000	0.000	0.000
230	I	240	SER	0	-0.023	-0.042	23.041	0.034	0.034	0.000	0.000	0.000	0.000
231	I	241	MET	0	-0.027	0.012	25.100	-0.018	-0.018	0.000	0.000	0.000	0.000
232	I	242	ILE	0	0.023	0.012	24.830	0.016	0.016	0.000	0.000	0.000	0.000
233	I	243	ILE	0	-0.017	-0.018	27.944	0.002	0.002	0.000	0.000	0.000	0.000
234	I	244	ILE	0	-0.019	-0.013	28.423	0.003	0.003	0.000	0.000	0.000	0.000
235	I	245	LEU	0	0.011	0.011	32.722	0.002	0.002	0.000	0.000	0.000	0.000
236	I	246	PRO	0	0.002	0.013	36.501	0.001	0.001	0.000	0.000	0.000	0.000
237	I	247	ASN	0	-0.008	-0.019	38.324	0.006	0.006	0.000	0.000	0.000	0.000
238	I	248	GLN	0	-0.017	-0.009	40.995	0.003	0.003	0.000	0.000	0.000	0.000
239	I	249	VAL	0	-0.023	-0.013	42.231	-0.004	-0.004	0.000	0.000	0.000	0.000
240	I	250	ASP	-1	-0.859	-0.944	43.321	-0.092	-0.092	0.000	0.000	0.000	0.000
241	I	251	GLY	0	0.003	0.002	41.251	-0.002	-0.002	0.000	0.000	0.000	0.000
242	I	252	ILE	0	-0.014	0.008	36.470	-0.006	-0.006	0.000	0.000	0.000	0.000
243	I	253	THR	0	0.047	0.019	37.481	-0.008	-0.008	0.000	0.000	0.000	0.000
244	I	254	ALA	0	0.004	0.002	38.069	-0.005	-0.005	0.000	0.000	0.000	0.000
245	I	255	LEU	0	-0.008	-0.005	32.788	-0.006	-0.006	0.000	0.000	0.000	0.000
246	I	256	GLU	-1	-0.775	-0.900	33.447	-0.157	-0.157	0.000	0.000	0.000	0.000
247	I	257	GLN	0	-0.010	0.009	33.286	-0.010	-0.010	0.000	0.000	0.000	0.000
248	I	258	LYS	1	0.804	0.898	32.169	0.129	0.129	0.000	0.000	0.000	0.000
249	I	259	LEU	0	-0.008	-0.010	28.733	-0.008	-0.008	0.000	0.000	0.000	0.000
250	I	260	LYS	1	0.878	0.945	28.162	0.152	0.152	0.000	0.000	0.000	0.000
251	I	261	ASP	-1	-0.775	-0.855	25.073	-0.269	-0.269	0.000	0.000	0.000	0.000
252	I	262	PRO	0	0.000	-0.009	21.765	0.004	0.004	0.000	0.000	0.000	0.000
253	I	263	LYS	1	0.866	0.921	20.660	0.279	0.279	0.000	0.000	0.000	0.000
254	I	264	ALA	0	0.010	0.001	22.901	0.009	0.009	0.000	0.000	0.000	0.000
255	I	265	LEU	0	-0.026	0.003	22.130	0.016	0.016	0.000	0.000	0.000	0.000
256	I	266	SER	0	0.034	0.008	20.146	0.005	0.005	0.000	0.000	0.000	0.000
257	I	267	ARG	1	0.776	0.848	22.123	0.234	0.234	0.000	0.000	0.000	0.000
258	I	268	ALA	0	-0.047	-0.014	24.931	0.023	0.023	0.000	0.000	0.000	0.000
259	I	269	GLU	-1	-0.811	-0.912	21.718	-0.342	-0.342	0.000	0.000	0.000	0.000
260	I	270	GLU	-1	-0.966	-0.980	21.911	-0.240	-0.240	0.000	0.000	0.000	0.000
261	I	271	ARG	1	0.771	0.875	24.326	0.154	0.154	0.000	0.000	0.000	0.000
262	I	272	LEU	0	-0.073	-0.006	24.921	0.015	0.015	0.000	0.000	0.000	0.000
263	I	273	TYR	0	0.002	0.006	26.655	-0.005	-0.005	0.000	0.000	0.000	0.000
264	I	274	ASN	0	0.035	0.000	26.539	-0.012	-0.012	0.000	0.000	0.000	0.000
265	I	275	THR	0	-0.039	-0.024	30.039	0.012	0.012	0.000	0.000	0.000	0.000
266	I	276	GLU	-1	-0.817	-0.877	33.614	-0.077	-0.077	0.000	0.000	0.000	0.000
267	I	277	VAL	0	-0.027	-0.024	35.970	0.005	0.005	0.000	0.000	0.000	0.000
268	I	278	GLU	-1	-0.731	-0.838	38.112	-0.076	-0.076	0.000	0.000	0.000	0.000
269	I	279	ILE	0	0.014	0.010	35.287	0.000	0.000	0.000	0.000	0.000	0.000
270	I	280	THR	0	-0.025	-0.023	38.784	0.006	0.006	0.000	0.000	0.000	0.000
271	I	281	LEU	0	0.040	0.016	35.640	-0.002	-0.002	0.000	0.000	0.000	0.000
272	I	282	PRO	0	-0.013	-0.005	39.816	0.003	0.003	0.000	0.000	0.000	0.000
273	I	283	LYS	1	0.821	0.894	39.574	0.086	0.086	0.000	0.000	0.000	0.000
274	I	284	PHE	0	0.007	-0.002	34.000	0.004	0.004	0.000	0.000	0.000	0.000
275	I	285	LYS	1	0.927	0.962	37.930	0.105	0.105	0.000	0.000	0.000	0.000
276	I	286	ILE	0	-0.010	0.010	35.455	0.005	0.005	0.000	0.000	0.000	0.000
277	I	287	GLU	-1	-0.885	-0.934	36.591	-0.131	-0.131	0.000	0.000	0.000	0.000
278	I	288	THR	0	-0.011	-0.014	34.981	0.003	0.003	0.000	0.000	0.000	0.000
279	I	289	THR	0	0.011	0.005	35.476	-0.009	-0.009	0.000	0.000	0.000	0.000
280	I	290	THR	0	0.029	0.017	32.421	0.011	0.011	0.000	0.000	0.000	0.000
281	I	291	ASP	-1	-0.779	-0.880	34.447	-0.159	-0.159	0.000	0.000	0.000	0.000
282	I	292	LEU	0	-0.008	-0.030	29.075	-0.006	-0.006	0.000	0.000	0.000	0.000
283	I	293	LYS	1	0.840	0.949	31.998	0.130	0.130	0.000	0.000	0.000	0.000
284	I	294	GLU	-1	-0.948	-0.966	34.188	-0.144	-0.144	0.000	0.000	0.000	0.000
285	I	295	VAL	0	0.014	0.004	30.709	-0.004	-0.004	0.000	0.000	0.000	0.000
286	I	296	LEU	0	0.018	-0.012	27.338	-0.008	-0.008	0.000	0.000	0.000	0.000
287	I	297	SER	0	-0.002	-0.004	30.579	-0.002	-0.002	0.000	0.000	0.000	0.000
288	I	298	ASN	0	-0.094	-0.044	33.247	0.011	0.011	0.000	0.000	0.000	0.000
289	I	299	MET	0	-0.088	-0.018	26.179	0.005	0.005	0.000	0.000	0.000	0.000
290	I	300	ASN	0	-0.079	-0.039	28.143	-0.002	-0.002	0.000	0.000	0.000	0.000
291	I	301	ILE	0	0.044	0.028	25.092	-0.006	-0.006	0.000	0.000	0.000	0.000
292	I	302	LYS	1	0.862	0.907	29.266	0.176	0.176	0.000	0.000	0.000	0.000
293	I	303	LYS	1	0.835	0.932	30.657	0.173	0.173	0.000	0.000	0.000	0.000
294	I	304	LEU	0	0.040	0.030	27.541	0.009	0.009	0.000	0.000	0.000	0.000
295	I	305	PHE	0	-0.013	-0.011	29.963	0.004	0.004	0.000	0.000	0.000	0.000
296	I	306	THR	0	-0.017	-0.013	34.299	0.012	0.012	0.000	0.000	0.000	0.000
297	I	307	PRO	0	0.035	0.005	36.152	-0.002	-0.002	0.000	0.000	0.000	0.000
298	I	308	GLY	0	0.010	0.021	37.602	0.003	0.003	0.000	0.000	0.000	0.000
299	I	309	ALA	0	-0.039	-0.040	34.996	-0.002	-0.002	0.000	0.000	0.000	0.000
300	I	310	ALA	0	0.004	0.016	32.078	-0.008	-0.008	0.000	0.000	0.000	0.000
301	I	311	ARG	1	0.832	0.917	30.692	0.113	0.113	0.000	0.000	0.000	0.000
302	I	312	LEU	0	0.020	0.021	29.300	-0.006	-0.006	0.000	0.000	0.000	0.000
303	I	313	GLU	-1	-0.831	-0.916	30.786	-0.113	-0.113	0.000	0.000	0.000	0.000
304	I	314	ASN	0	-0.008	-0.005	24.905	0.024	0.024	0.000	0.000	0.000	0.000
305	I	315	LEU	0	0.007	0.007	28.132	-0.001	-0.001	0.000	0.000	0.000	0.000
306	I	316	LEU	0	-0.027	0.001	29.588	0.005	0.005	0.000	0.000	0.000	0.000
307	I	317	LYS	1	0.806	0.885	30.994	0.091	0.091	0.000	0.000	0.000	0.000
308	I	318	THR	0	-0.079	-0.066	33.879	0.002	0.002	0.000	0.000	0.000	0.000
309	I	319	LYS	1	0.870	0.948	32.005	0.089	0.089	0.000	0.000	0.000	0.000
310	I	320	GLU	-1	-0.769	-0.865	34.568	-0.088	-0.088	0.000	0.000	0.000	0.000
311	I	321	SER	0	-0.058	-0.033	35.634	-0.010	-0.010	0.000	0.000	0.000	0.000
312	I	322	LEU	0	0.013	0.000	32.621	0.002	0.002	0.000	0.000	0.000	0.000
313	I	323	THR	0	0.002	-0.012	34.029	-0.006	-0.006	0.000	0.000	0.000	0.000
314	I	324	VAL	0	0.006	0.037	30.764	0.002	0.002	0.000	0.000	0.000	0.000
315	I	325	ASP	-1	-0.818	-0.921	34.189	-0.121	-0.121	0.000	0.000	0.000	0.000
316	I	326	ALA	0	0.050	0.019	36.470	0.003	0.003	0.000	0.000	0.000	0.000
317	I	327	ALA	0	0.014	-0.007	31.609	-0.007	-0.007	0.000	0.000	0.000	0.000
318	I	328	ILE	0	-0.004	0.010	33.115	0.002	0.002	0.000	0.000	0.000	0.000
319	I	329	GLN	0	0.007	-0.002	27.475	-0.003	-0.003	0.000	0.000	0.000	0.000
320	I	330	LYS	1	0.803	0.916	31.942	0.142	0.142	0.000	0.000	0.000	0.000
321	I	331	ALA	0	0.004	0.006	31.589	-0.009	-0.009	0.000	0.000	0.000	0.000
322	I	332	PHE	0	-0.020	-0.027	32.766	0.015	0.015	0.000	0.000	0.000	0.000
323	I	333	ILE	0	0.011	0.018	31.419	-0.009	-0.009	0.000	0.000	0.000	0.000
324	I	334	GLU	-1	-0.809	-0.901	33.980	-0.115	-0.115	0.000	0.000	0.000	0.000
325	I	335	VAL	0	0.006	0.014	33.713	-0.004	-0.004	0.000	0.000	0.000	0.000
326	I	336	ASN	0	-0.056	-0.070	36.203	0.003	0.003	0.000	0.000	0.000	0.000
327	I	337	GLU	-1	-0.696	-0.841	37.151	-0.097	-0.097	0.000	0.000	0.000	0.000
328	I	338	GLU	-1	-0.834	-0.881	36.149	-0.109	-0.109	0.000	0.000	0.000	0.000
329	I	339	GLY	0	0.070	0.019	33.932	-0.009	-0.009	0.000	0.000	0.000	0.000
330	I	340	ALA	0	-0.016	0.021	32.970	0.008	0.008	0.000	0.000	0.000	0.000
331	I	341	GLU	-1	-0.915	-0.959	34.789	-0.077	-0.077	0.000	0.000	0.000	0.000
332	I	342	ALA	0	-0.006	-0.011	37.127	0.003	0.003	0.000	0.000	0.000	0.000
333	I	343	ALA	0	0.018	0.004	40.353	-0.003	-0.003	0.000	0.000	0.000	0.000
334	I	344	ALA	0	0.040	0.015	42.825	-0.002	-0.002	0.000	0.000	0.000	0.000
335	I	345	ALA	0	-0.008	-0.002	44.721	-0.002	-0.002	0.000	0.000	0.000	0.000
336	I	346	ASN	0	-0.107	-0.071	38.971	0.006	0.006	0.000	0.000	0.000	0.000
337	I	347	ALA	0	0.020	0.032	40.780	-0.002	-0.002	0.000	0.000	0.000	0.000
338	I	348	PHE	0	0.103	0.038	37.257	0.000	0.000	0.000	0.000	0.000	0.000
339	I	349	GLY	0	-0.010	-0.008	39.621	0.001	0.001	0.000	0.000	0.000	0.000
340	I	350	ILE	0	-0.030	-0.012	40.760	0.003	0.003	0.000	0.000	0.000	0.000
341	I	351	VAL	0	0.003	0.007	44.334	0.000	0.000	0.000	0.000	0.000	0.000
342	I	352	PRO	0	0.016	0.024	44.115	0.003	0.003	0.000	0.000	0.000	0.000
343	I	353	LYS	1	0.918	0.943	47.226	0.030	0.030	0.000	0.000	0.000	0.000
344	I	354	SER	0	-0.003	0.010	47.032	0.001	0.001	0.000	0.000	0.000	0.000
345	I	355	LEU	0	-0.009	-0.005	47.888	-0.002	-0.002	0.000	0.000	0.000	0.000
346	I	356	ILE	0	0.006	0.003	42.957	0.002	0.002	0.000	0.000	0.000	0.000
347	I	357	LEU	0	-0.027	-0.010	45.234	-0.002	-0.002	0.000	0.000	0.000	0.000
348	I	358	TYR	0	-0.045	-0.040	39.991	0.003	0.003	0.000	0.000	0.000	0.000
349	I	359	PRO	0	0.004	-0.007	40.269	0.001	0.001	0.000	0.000	0.000	0.000
350	I	360	GLU	-1	-0.867	-0.913	41.168	-0.071	-0.071	0.000	0.000	0.000	0.000
351	I	361	VAL	0	-0.037	-0.020	37.271	-0.001	-0.001	0.000	0.000	0.000	0.000
352	I	362	HIS	0	-0.025	-0.029	40.183	-0.005	-0.005	0.000	0.000	0.000	0.000
353	I	363	ILE	0	0.000	0.007	36.809	-0.001	-0.001	0.000	0.000	0.000	0.000
354	I	364	ASP	-1	-0.796	-0.881	40.239	-0.089	-0.089	0.000	0.000	0.000	0.000
355	I	365	ARG	1	0.818	0.892	41.158	0.099	0.099	0.000	0.000	0.000	0.000
356	I	366	PRO	0	-0.015	-0.007	40.693	-0.005	-0.005	0.000	0.000	0.000	0.000
357	I	367	PHE	0	-0.018	-0.003	34.960	0.000	0.000	0.000	0.000	0.000	0.000
358	I	368	TYR	0	-0.007	-0.025	26.753	0.004	0.004	0.000	0.000	0.000	0.000
359	I	369	PHE	0	-0.026	-0.024	30.653	0.005	0.005	0.000	0.000	0.000	0.000
360	I	370	GLU	-1	-0.762	-0.891	24.261	-0.315	-0.315	0.000	0.000	0.000	0.000
361	I	371	LEU	0	-0.012	0.016	23.975	0.014	0.014	0.000	0.000	0.000	0.000
362	I	372	LYS	1	0.779	0.883	19.588	0.374	0.374	0.000	0.000	0.000	0.000
363	I	373	ILE	0	-0.022	-0.019	18.113	0.043	0.043	0.000	0.000	0.000	0.000
364	I	374	ASP	-1	-0.841	-0.931	15.216	-0.523	-0.523	0.000	0.000	0.000	0.000
365	I	375	GLY	0	-0.006	0.015	15.367	-0.087	-0.087	0.000	0.000	0.000	0.000
366	I	376	ILE	0	0.007	0.010	15.776	0.014	0.014	0.000	0.000	0.000	0.000
367	I	377	PRO	0	-0.020	-0.003	17.657	0.043	0.043	0.000	0.000	0.000	0.000
368	I	378	MET	0	0.017	0.021	18.362	-0.017	-0.017	0.000	0.000	0.000	0.000
369	I	379	PHE	0	-0.020	-0.015	22.157	0.011	0.011	0.000	0.000	0.000	0.000
370	I	380	ASN	0	0.007	-0.007	25.817	0.001	0.001	0.000	0.000	0.000	0.000
371	I	381	GLY	0	0.056	0.022	28.403	0.006	0.006	0.000	0.000	0.000	0.000
372	I	382	LYS	1	0.806	0.903	32.156	0.144	0.144	0.000	0.000	0.000	0.000
373	I	383	VAL	0	-0.009	0.002	35.379	0.003	0.003	0.000	0.000	0.000	0.000
374	I	384	ILE	0	0.003	-0.006	38.611	0.001	0.001	0.000	0.000	0.000	0.000
375	I	385	GLU	-1	-0.754	-0.885	41.946	-0.081	-0.081	0.000	0.000	0.000	0.000
376	I	386	PRO	0	-0.025	0.025	41.617	-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)