FMO DATABASE

FMODB ID: 3976L

Calculation Name: 4NEE-G-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4NEE

Chain ID: G

ChEMBL ID:

UniProt ID: P18484

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	388
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5963427.528345
FMO2-HF: Nuclear repulsion	5810636.135813
FMO2-HF: Total energy	-152791.392532
FMO2-MP2: Total energy	-153234.13672

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(G:9:GLY)

Summations of interaction energy for fragment #1(G:9: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.
3.509	4.455	-0.015	-0.415	-0.516	0

Interaction energy analysis for fragmet #1(G:9:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.052 / q_NPA : 0.016

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].
3	G	11	ARG	1	1.031	1.027	3.800	1.257	2.203	-0.015	-0.415	-0.516
4	G	12	GLY	0	-0.017	-0.014	6.275	0.391	0.391	0.000	0.000	0.000
5	G	13	LEU	0	0.059	0.021	6.360	0.153	0.153	0.000	0.000	0.000
6	G	14	ALA	0	0.031	0.024	5.833	0.183	0.183	0.000	0.000	0.000
7	G	15	VAL	0	-0.016	-0.024	7.772	0.053	0.053	0.000	0.000	0.000
8	G	16	PHE	0	-0.019	-0.002	10.759	0.010	0.010	0.000	0.000	0.000
9	G	17	ILE	0	0.045	0.016	9.108	0.031	0.031	0.000	0.000	0.000
10	G	18	SER	0	0.003	-0.010	11.935	0.026	0.026	0.000	0.000	0.000
11	G	19	ASP	-1	-0.866	-0.928	13.725	0.022	0.022	0.000	0.000	0.000
12	G	20	ILE	0	-0.023	-0.017	15.732	-0.010	-0.010	0.000	0.000	0.000
13	G	21	ARG	1	0.942	0.973	14.299	-0.291	-0.291	0.000	0.000	0.000
14	G	22	ASN	0	-0.037	-0.011	17.833	0.001	0.001	0.000	0.000	0.000
15	G	23	CYS	0	-0.104	-0.031	19.843	-0.023	-0.023	0.000	0.000	0.000
16	G	24	LYS	1	0.985	0.989	22.281	-0.069	-0.069	0.000	0.000	0.000
17	G	25	SER	0	0.043	0.024	25.701	0.001	0.001	0.000	0.000	0.000
18	G	26	LYS	1	1.076	1.022	25.586	-0.057	-0.057	0.000	0.000	0.000
19	G	27	GLU	-1	-0.890	-0.948	26.372	0.034	0.034	0.000	0.000	0.000
20	G	28	ALA	0	-0.055	-0.029	25.004	-0.008	-0.008	0.000	0.000	0.000
21	G	29	GLU	-1	-0.854	-0.929	20.914	0.071	0.071	0.000	0.000	0.000
22	G	30	ILE	0	0.061	0.037	22.430	-0.011	-0.011	0.000	0.000	0.000
23	G	31	LYS	1	0.917	0.960	24.442	-0.018	-0.018	0.000	0.000	0.000
24	G	32	ARG	1	0.777	0.900	16.054	0.027	0.027	0.000	0.000	0.000
25	G	33	ILE	0	0.058	0.017	19.255	-0.020	-0.020	0.000	0.000	0.000
26	G	34	ASN	0	0.048	0.020	20.840	-0.019	-0.019	0.000	0.000	0.000
27	G	35	LYS	1	0.922	0.968	21.616	0.020	0.020	0.000	0.000	0.000
28	G	36	GLU	-1	-0.843	-0.922	15.640	-0.201	-0.201	0.000	0.000	0.000
29	G	37	LEU	0	0.025	0.008	19.047	-0.027	-0.027	0.000	0.000	0.000
30	G	38	ALA	0	-0.008	-0.010	20.979	-0.014	-0.014	0.000	0.000	0.000
31	G	39	ASN	0	-0.039	-0.018	17.410	-0.011	-0.011	0.000	0.000	0.000
32	G	40	ILE	0	-0.005	0.001	15.330	-0.024	-0.024	0.000	0.000	0.000
33	G	41	ARG	1	0.901	0.959	19.126	0.067	0.067	0.000	0.000	0.000
34	G	42	SER	0	-0.040	-0.025	22.469	0.004	0.004	0.000	0.000	0.000
35	G	43	LYS	1	0.889	0.942	18.403	0.217	0.217	0.000	0.000	0.000
36	G	44	PHE	0	-0.011	-0.007	16.388	-0.019	-0.019	0.000	0.000	0.000
37	G	45	LYS	1	0.946	0.976	21.159	0.105	0.105	0.000	0.000	0.000
38	G	46	GLY	0	-0.038	-0.017	23.122	0.006	0.006	0.000	0.000	0.000
39	G	47	ASP	-1	-0.846	-0.894	24.124	-0.180	-0.180	0.000	0.000	0.000
40	G	48	LYS	1	0.896	0.942	22.129	0.201	0.201	0.000	0.000	0.000
41	G	49	ALA	0	0.048	0.024	21.229	-0.009	-0.009	0.000	0.000	0.000
42	G	50	LEU	0	-0.050	-0.031	15.171	-0.030	-0.030	0.000	0.000	0.000
43	G	51	ASP	-1	-0.838	-0.905	13.427	-0.671	-0.671	0.000	0.000	0.000
44	G	52	GLY	0	0.045	0.004	13.228	-0.011	-0.011	0.000	0.000	0.000
45	G	53	TYR	0	0.010	-0.009	5.090	-0.375	-0.375	0.000	0.000	0.000
46	G	54	SER	0	-0.030	-0.030	9.320	-0.120	-0.120	0.000	0.000	0.000
47	G	55	LYS	1	0.962	1.005	11.555	0.365	0.365	0.000	0.000	0.000
48	G	56	LYS	1	0.973	0.998	5.793	1.272	1.272	0.000	0.000	0.000
49	G	57	LYS	1	0.893	0.950	7.987	0.822	0.822	0.000	0.000	0.000
50	G	58	TYR	0	-0.027	-0.039	9.302	0.086	0.086	0.000	0.000	0.000
51	G	59	VAL	0	0.081	0.044	12.932	0.059	0.059	0.000	0.000	0.000
52	G	60	CYS	0	-0.015	-0.002	9.253	0.080	0.080	0.000	0.000	0.000
53	G	61	LYS	1	0.812	0.915	10.793	0.363	0.363	0.000	0.000	0.000
54	G	62	LEU	0	0.026	0.026	13.037	0.040	0.040	0.000	0.000	0.000
55	G	63	LEU	0	0.033	0.027	13.553	0.022	0.022	0.000	0.000	0.000
56	G	64	PHE	0	-0.028	-0.019	12.863	0.032	0.032	0.000	0.000	0.000
57	G	65	ILE	0	-0.010	-0.016	14.903	0.014	0.014	0.000	0.000	0.000
58	G	66	PHE	0	0.071	0.029	18.117	0.008	0.008	0.000	0.000	0.000
59	G	67	LEU	0	-0.043	-0.026	15.295	0.011	0.011	0.000	0.000	0.000
60	G	68	LEU	0	-0.083	-0.036	17.475	0.010	0.010	0.000	0.000	0.000
61	G	69	GLY	0	-0.017	0.010	20.207	0.001	0.001	0.000	0.000	0.000
62	G	70	HIS	0	-0.093	-0.042	21.728	-0.015	-0.015	0.000	0.000	0.000
63	G	71	ASP	-1	-0.856	-0.933	23.145	-0.014	-0.014	0.000	0.000	0.000
64	G	72	ILE	0	-0.080	-0.040	20.230	-0.010	-0.010	0.000	0.000	0.000
65	G	73	ASP	-1	-0.808	-0.893	23.690	-0.060	-0.060	0.000	0.000	0.000
66	G	74	PHE	0	-0.082	-0.056	20.340	-0.010	-0.010	0.000	0.000	0.000
67	G	75	GLY	0	0.042	0.010	19.888	0.003	0.003	0.000	0.000	0.000
68	G	76	HIS	0	0.050	0.019	19.483	-0.019	-0.019	0.000	0.000	0.000
69	G	77	MET	0	0.034	0.028	21.267	-0.006	-0.006	0.000	0.000	0.000
70	G	78	GLU	-1	-0.890	-0.960	17.575	-0.177	-0.177	0.000	0.000	0.000
71	G	79	ALA	0	-0.009	-0.008	16.844	-0.025	-0.025	0.000	0.000	0.000
72	G	80	VAL	0	0.047	0.013	17.888	-0.005	-0.005	0.000	0.000	0.000
73	G	81	ASN	0	-0.063	-0.034	19.097	-0.029	-0.029	0.000	0.000	0.000
74	G	82	LEU	0	-0.058	-0.034	12.945	-0.024	-0.024	0.000	0.000	0.000
75	G	83	LEU	0	0.001	0.015	16.072	-0.012	-0.012	0.000	0.000	0.000
76	G	84	SER	0	0.012	0.004	18.267	0.010	0.010	0.000	0.000	0.000
77	G	85	SER	0	-0.075	-0.049	14.139	0.002	0.002	0.000	0.000	0.000
78	G	86	ASN	0	0.029	0.007	16.813	0.032	0.032	0.000	0.000	0.000
79	G	87	ARG	1	0.908	0.967	11.065	0.519	0.519	0.000	0.000	0.000
80	G	88	TYR	0	0.124	0.053	10.081	-0.011	-0.011	0.000	0.000	0.000
81	G	89	THR	0	-0.033	-0.020	6.332	-0.035	-0.035	0.000	0.000	0.000
82	G	90	GLU	-1	-0.849	-0.904	9.070	-0.553	-0.553	0.000	0.000	0.000
83	G	91	LYS	1	0.921	0.962	11.200	0.204	0.204	0.000	0.000	0.000
84	G	92	GLN	0	-0.049	-0.016	9.337	0.045	0.045	0.000	0.000	0.000
85	G	93	ILE	0	-0.029	-0.028	8.054	0.022	0.022	0.000	0.000	0.000
86	G	94	GLY	0	0.045	0.025	11.938	0.020	0.020	0.000	0.000	0.000
87	G	95	TYR	0	0.039	-0.036	15.360	0.021	0.021	0.000	0.000	0.000
88	G	96	LEU	0	-0.023	0.061	12.669	0.017	0.017	0.000	0.000	0.000
89	G	97	PHE	0	0.009	-0.004	15.580	0.009	0.009	0.000	0.000	0.000
90	G	98	ILE	0	-0.001	-0.012	17.117	0.008	0.008	0.000	0.000	0.000
91	G	99	SER	0	-0.076	-0.087	19.238	0.004	0.004	0.000	0.000	0.000
92	G	100	VAL	0	-0.072	-0.021	17.655	0.010	0.010	0.000	0.000	0.000
93	G	101	LEU	0	-0.043	-0.014	19.285	0.003	0.003	0.000	0.000	0.000
94	G	102	VAL	0	0.014	0.015	22.597	-0.012	-0.012	0.000	0.000	0.000
95	G	103	ASN	0	0.034	0.013	25.503	0.004	0.004	0.000	0.000	0.000
96	G	104	SER	0	0.104	0.040	27.522	0.002	0.002	0.000	0.000	0.000
97	G	105	ASN	0	-0.075	-0.019	29.211	-0.001	-0.001	0.000	0.000	0.000
98	G	106	SER	0	0.096	0.026	30.534	-0.002	-0.002	0.000	0.000	0.000
99	G	107	GLU	-1	-0.983	-0.987	30.465	-0.075	-0.075	0.000	0.000	0.000
100	G	108	LEU	0	-0.013	-0.028	25.341	-0.005	-0.005	0.000	0.000	0.000
101	G	109	ILE	0	0.046	0.034	27.250	-0.005	-0.005	0.000	0.000	0.000
102	G	110	ARG	1	0.967	0.998	28.785	0.062	0.062	0.000	0.000	0.000
103	G	111	LEU	0	-0.021	-0.013	25.770	-0.003	-0.003	0.000	0.000	0.000
104	G	112	ILE	0	0.031	0.015	23.467	-0.006	-0.006	0.000	0.000	0.000
105	G	113	ASN	0	0.053	0.020	25.284	-0.001	-0.001	0.000	0.000	0.000
106	G	114	ASN	0	-0.037	-0.034	27.928	0.002	0.002	0.000	0.000	0.000
107	G	115	ALA	0	-0.044	-0.014	22.391	-0.003	-0.003	0.000	0.000	0.000
108	G	116	ILE	0	0.028	0.012	23.470	-0.003	-0.003	0.000	0.000	0.000
109	G	117	LYS	1	0.978	0.993	24.725	0.053	0.053	0.000	0.000	0.000
110	G	118	ASN	0	-0.007	-0.010	24.752	0.007	0.007	0.000	0.000	0.000
111	G	119	ASP	-1	-0.820	-0.883	20.688	-0.110	-0.110	0.000	0.000	0.000
112	G	120	LEU	0	-0.054	-0.018	23.515	0.004	0.004	0.000	0.000	0.000
113	G	121	ALA	0	0.003	0.013	26.315	0.003	0.003	0.000	0.000	0.000
114	G	122	SER	0	-0.093	-0.033	23.475	-0.004	-0.004	0.000	0.000	0.000
115	G	123	ARG	1	0.937	0.935	25.304	0.043	0.043	0.000	0.000	0.000
116	G	124	ASN	0	-0.015	0.000	18.648	0.016	0.016	0.000	0.000	0.000
117	G	125	PRO	0	0.106	0.059	20.836	0.001	0.001	0.000	0.000	0.000
118	G	126	THR	0	0.006	-0.013	15.283	0.012	0.012	0.000	0.000	0.000
119	G	127	PHE	0	-0.040	-0.035	15.618	-0.004	-0.004	0.000	0.000	0.000
120	G	128	MET	0	0.054	0.037	19.336	0.005	0.005	0.000	0.000	0.000
121	G	129	GLY	0	-0.027	-0.010	20.724	0.006	0.006	0.000	0.000	0.000
122	G	130	LEU	0	-0.060	-0.022	14.738	0.008	0.008	0.000	0.000	0.000
123	G	131	ALA	0	0.076	0.035	18.863	0.006	0.006	0.000	0.000	0.000
124	G	132	LEU	0	-0.006	-0.007	21.970	0.006	0.006	0.000	0.000	0.000
125	G	133	HIS	0	-0.048	-0.038	19.915	0.010	0.010	0.000	0.000	0.000
126	G	134	CYS	0	-0.047	0.002	20.829	0.004	0.004	0.000	0.000	0.000
127	G	135	ILE	0	0.034	0.010	22.250	0.003	0.003	0.000	0.000	0.000
128	G	136	ALA	0	-0.031	-0.013	24.859	0.002	0.002	0.000	0.000	0.000
129	G	137	ASN	0	-0.040	-0.031	20.631	0.009	0.009	0.000	0.000	0.000
130	G	138	VAL	0	-0.028	-0.007	23.566	0.002	0.002	0.000	0.000	0.000
131	G	139	GLY	0	-0.029	-0.008	25.892	0.002	0.002	0.000	0.000	0.000
132	G	140	SER	0	0.003	0.000	29.067	0.001	0.001	0.000	0.000	0.000
133	G	141	ARG	1	0.881	0.901	30.911	0.005	0.005	0.000	0.000	0.000
134	G	142	GLU	-1	-0.827	-0.924	31.803	-0.018	-0.018	0.000	0.000	0.000
135	G	143	MET	0	-0.043	-0.025	25.226	-0.001	-0.001	0.000	0.000	0.000
136	G	144	ALA	0	0.013	0.021	31.024	-0.001	-0.001	0.000	0.000	0.000
137	G	145	GLU	-1	-0.934	-0.971	33.736	-0.020	-0.020	0.000	0.000	0.000
138	G	146	ALA	0	-0.092	-0.024	31.861	-0.001	-0.001	0.000	0.000	0.000
139	G	147	PHE	0	-0.048	-0.050	28.655	-0.002	-0.002	0.000	0.000	0.000
140	G	148	ALA	0	-0.001	0.001	32.793	0.002	0.002	0.000	0.000	0.000
141	G	149	GLY	0	0.000	-0.002	35.234	0.002	0.002	0.000	0.000	0.000
142	G	150	GLU	-1	-0.923	-0.975	31.662	-0.029	-0.029	0.000	0.000	0.000
143	G	151	ILE	0	0.002	-0.002	29.389	0.001	0.001	0.000	0.000	0.000
144	G	152	PRO	0	0.019	0.006	32.429	0.002	0.002	0.000	0.000	0.000
145	G	153	LYS	1	0.934	0.969	35.052	0.024	0.024	0.000	0.000	0.000
146	G	154	ILE	0	0.012	0.011	28.721	0.000	0.000	0.000	0.000	0.000
147	G	155	LEU	0	-0.054	0.001	31.837	0.001	0.001	0.000	0.000	0.000
148	G	156	VAL	0	-0.031	-0.025	32.871	0.002	0.002	0.000	0.000	0.000
149	G	157	ALA	0	-0.033	0.011	33.843	0.001	0.001	0.000	0.000	0.000
150	G	158	GLY	0	0.044	0.008	33.966	0.001	0.001	0.000	0.000	0.000
151	G	159	ASP	-1	-0.870	-0.929	32.248	-0.023	-0.023	0.000	0.000	0.000
152	G	160	THR	0	-0.044	-0.028	28.934	-0.005	-0.005	0.000	0.000	0.000
153	G	161	MET	0	0.003	-0.008	23.823	0.004	0.004	0.000	0.000	0.000
154	G	162	ASP	-1	-0.791	-0.896	27.108	0.018	0.018	0.000	0.000	0.000
155	G	163	SER	0	-0.036	-0.024	22.266	0.002	0.002	0.000	0.000	0.000
156	G	164	VAL	0	0.015	-0.004	24.094	0.004	0.004	0.000	0.000	0.000
157	G	165	LYS	1	0.964	0.987	25.742	-0.001	-0.001	0.000	0.000	0.000
158	G	166	GLN	0	-0.052	-0.015	25.641	0.002	0.002	0.000	0.000	0.000
159	G	167	SER	0	-0.001	-0.001	23.574	0.005	0.005	0.000	0.000	0.000
160	G	168	ALA	0	0.019	0.014	25.864	-0.001	-0.001	0.000	0.000	0.000
161	G	169	ALA	0	0.035	0.025	28.684	-0.001	-0.001	0.000	0.000	0.000
162	G	170	LEU	0	0.015	-0.006	27.086	0.001	0.001	0.000	0.000	0.000
163	G	171	CYS	0	-0.034	-0.009	27.008	0.000	0.000	0.000	0.000	0.000
164	G	172	LEU	0	0.051	0.026	28.824	-0.002	-0.002	0.000	0.000	0.000
165	G	173	LEU	0	-0.028	-0.001	31.933	0.000	0.000	0.000	0.000	0.000
166	G	174	ARG	1	0.880	0.959	28.642	-0.022	-0.022	0.000	0.000	0.000
167	G	175	LEU	0	0.028	0.010	31.330	-0.001	-0.001	0.000	0.000	0.000
168	G	176	TYR	0	-0.008	0.000	33.554	-0.002	-0.002	0.000	0.000	0.000
169	G	177	ARG	1	0.910	0.946	33.255	-0.031	-0.031	0.000	0.000	0.000
170	G	178	THR	0	-0.036	-0.011	33.585	0.001	0.001	0.000	0.000	0.000
171	G	179	SER	0	-0.024	-0.027	35.848	-0.002	-0.002	0.000	0.000	0.000
172	G	180	PRO	0	0.020	0.013	37.989	-0.002	-0.002	0.000	0.000	0.000
173	G	181	ASP	-1	-0.807	-0.871	40.531	-0.003	-0.003	0.000	0.000	0.000
174	G	182	LEU	0	-0.007	0.001	37.061	-0.001	-0.001	0.000	0.000	0.000
175	G	183	VAL	0	-0.038	-0.014	36.707	-0.002	-0.002	0.000	0.000	0.000
176	G	184	PRO	0	-0.017	0.020	39.393	0.002	0.002	0.000	0.000	0.000
177	G	185	MET	0	-0.015	-0.023	40.729	0.001	0.001	0.000	0.000	0.000
178	G	186	GLY	0	0.041	0.006	43.362	-0.001	-0.001	0.000	0.000	0.000
179	G	187	ASP	-1	-0.827	-0.905	44.014	-0.004	-0.004	0.000	0.000	0.000
180	G	188	TRP	0	-0.100	-0.056	38.638	0.002	0.002	0.000	0.000	0.000
181	G	189	THR	0	0.017	0.007	40.818	0.002	0.002	0.000	0.000	0.000
182	G	190	SER	0	0.062	0.025	42.543	0.002	0.002	0.000	0.000	0.000
183	G	191	ARG	1	0.918	0.952	40.071	0.006	0.006	0.000	0.000	0.000
184	G	192	VAL	0	0.014	0.006	37.059	0.001	0.001	0.000	0.000	0.000
185	G	193	VAL	0	0.031	0.033	38.814	0.002	0.002	0.000	0.000	0.000
186	G	194	HIS	0	0.021	-0.003	40.876	0.002	0.002	0.000	0.000	0.000
187	G	195	LEU	0	-0.012	-0.012	34.124	0.001	0.001	0.000	0.000	0.000
188	G	196	LEU	0	-0.033	-0.015	36.561	0.003	0.003	0.000	0.000	0.000
189	G	197	ASN	0	-0.038	-0.028	38.754	0.004	0.004	0.000	0.000	0.000
190	G	198	ASP	-1	-0.884	-0.904	33.431	0.019	0.019	0.000	0.000	0.000
191	G	199	GLN	0	0.055	0.014	34.155	0.003	0.003	0.000	0.000	0.000
192	G	200	HIS	0	0.038	0.020	26.335	0.004	0.004	0.000	0.000	0.000
193	G	201	LEU	0	0.068	0.011	31.756	0.000	0.000	0.000	0.000	0.000
194	G	202	GLY	0	0.018	0.027	28.406	0.002	0.002	0.000	0.000	0.000
195	G	203	VAL	0	0.022	0.004	29.413	0.000	0.000	0.000	0.000	0.000
196	G	204	VAL	0	0.024	0.036	31.004	-0.001	-0.001	0.000	0.000	0.000
197	G	205	THR	0	-0.030	0.027	30.569	0.001	0.001	0.000	0.000	0.000
198	G	206	ALA	0	-0.054	-0.033	29.171	0.000	0.000	0.000	0.000	0.000
199	G	207	ALA	0	0.017	0.006	31.229	-0.002	-0.002	0.000	0.000	0.000
200	G	208	THR	0	0.007	-0.068	34.386	-0.002	-0.002	0.000	0.000	0.000
201	G	209	SER	0	-0.048	0.010	32.571	0.001	0.001	0.000	0.000	0.000
202	G	210	LEU	0	-0.005	0.008	34.159	-0.001	-0.001	0.000	0.000	0.000
203	G	211	ILE	0	0.034	0.013	35.797	-0.002	-0.002	0.000	0.000	0.000
204	G	212	THR	0	-0.005	-0.025	38.442	-0.001	-0.001	0.000	0.000	0.000
205	G	213	THR	0	-0.015	-0.016	37.348	0.000	0.000	0.000	0.000	0.000
206	G	214	LEU	0	-0.052	-0.021	38.870	-0.002	-0.002	0.000	0.000	0.000
207	G	215	ALA	0	-0.012	-0.008	41.480	-0.001	-0.001	0.000	0.000	0.000
208	G	216	GLN	0	-0.012	-0.001	42.260	0.001	0.001	0.000	0.000	0.000
209	G	217	LYS	1	0.925	0.972	43.855	-0.008	-0.008	0.000	0.000	0.000
210	G	218	ASN	0	-0.006	-0.010	45.645	-0.001	-0.001	0.000	0.000	0.000
211	G	219	PRO	0	0.079	0.054	47.063	0.000	0.000	0.000	0.000	0.000
212	G	220	GLU	-1	-0.869	-0.944	48.433	0.011	0.011	0.000	0.000	0.000
213	G	221	GLU	-1	-0.909	-0.951	46.310	0.005	0.005	0.000	0.000	0.000
214	G	222	PHE	0	-0.030	-0.016	42.106	0.000	0.000	0.000	0.000	0.000
215	G	223	LYS	1	1.019	1.046	46.425	-0.008	-0.008	0.000	0.000	0.000
216	G	224	THR	0	-0.015	-0.008	46.690	0.001	0.001	0.000	0.000	0.000
217	G	225	SER	0	-0.052	-0.064	43.347	0.001	0.001	0.000	0.000	0.000
218	G	226	VAL	0	0.052	0.044	44.948	0.002	0.002	0.000	0.000	0.000
219	G	227	SER	0	-0.011	-0.014	47.145	0.001	0.001	0.000	0.000	0.000
220	G	228	LEU	0	-0.007	-0.003	42.682	0.001	0.001	0.000	0.000	0.000
221	G	229	ALA	0	0.024	0.003	42.464	0.002	0.002	0.000	0.000	0.000
222	G	230	VAL	0	0.012	0.012	43.473	0.002	0.002	0.000	0.000	0.000
223	G	231	SER	0	-0.041	-0.007	45.457	0.002	0.002	0.000	0.000	0.000
224	G	232	ARG	1	0.848	0.917	37.114	-0.027	-0.027	0.000	0.000	0.000
225	G	233	LEU	0	0.054	0.031	41.603	0.002	0.002	0.000	0.000	0.000
226	G	234	SER	0	-0.003	-0.008	42.888	0.002	0.002	0.000	0.000	0.000
227	G	235	ARG	1	0.967	0.974	42.286	-0.026	-0.026	0.000	0.000	0.000
228	G	236	ILE	0	-0.009	-0.005	37.560	0.002	0.002	0.000	0.000	0.000
229	G	237	VAL	0	-0.018	-0.010	40.697	0.003	0.003	0.000	0.000	0.000
230	G	238	THR	0	-0.041	-0.022	42.827	0.001	0.001	0.000	0.000	0.000
231	G	239	SER	0	-0.095	-0.049	40.516	0.001	0.001	0.000	0.000	0.000
232	G	240	ALA	0	0.018	0.019	41.704	-0.001	-0.001	0.000	0.000	0.000
233	G	241	SER	0	-0.102	-0.048	38.391	-0.003	-0.003	0.000	0.000	0.000
234	G	242	THR	0	0.059	0.007	37.498	0.001	0.001	0.000	0.000	0.000
235	G	243	ASP	-1	-0.881	-0.936	34.306	0.035	0.035	0.000	0.000	0.000
236	G	244	LEU	0	-0.034	-0.030	33.216	0.004	0.004	0.000	0.000	0.000
237	G	245	GLN	0	-0.002	0.028	31.287	0.001	0.001	0.000	0.000	0.000
238	G	246	ASP	-1	-0.864	-0.931	27.342	0.075	0.075	0.000	0.000	0.000
239	G	247	TYR	0	-0.073	-0.043	27.792	0.009	0.009	0.000	0.000	0.000
240	G	248	THR	0	-0.047	-0.017	30.806	-0.002	-0.002	0.000	0.000	0.000
241	G	249	TYR	0	0.009	-0.001	27.880	0.005	0.005	0.000	0.000	0.000
242	G	250	TYR	0	-0.010	-0.009	28.878	-0.002	-0.002	0.000	0.000	0.000
243	G	251	PHE	0	-0.008	-0.018	33.133	-0.003	-0.003	0.000	0.000	0.000
244	G	252	VAL	0	-0.019	-0.002	35.079	-0.006	-0.006	0.000	0.000	0.000
245	G	253	PRO	0	0.028	0.024	34.662	0.005	0.005	0.000	0.000	0.000
246	G	254	ALA	0	0.085	0.044	33.537	-0.002	-0.002	0.000	0.000	0.000
247	G	255	PRO	0	0.011	0.048	32.918	-0.004	-0.004	0.000	0.000	0.000
248	G	256	TRP	0	0.062	0.016	29.441	-0.003	-0.003	0.000	0.000	0.000
249	G	257	LEU	0	-0.002	0.013	33.827	-0.003	-0.003	0.000	0.000	0.000
250	G	258	SER	0	0.005	-0.047	35.270	-0.005	-0.005	0.000	0.000	0.000
251	G	259	VAL	0	0.011	0.010	36.456	-0.002	-0.002	0.000	0.000	0.000
252	G	260	LYS	1	0.867	0.931	32.022	-0.055	-0.055	0.000	0.000	0.000
253	G	261	LEU	0	-0.026	-0.017	37.371	-0.003	-0.003	0.000	0.000	0.000
254	G	262	LEU	0	0.014	0.016	40.229	-0.003	-0.003	0.000	0.000	0.000
255	G	263	ARG	1	0.919	0.951	39.789	-0.034	-0.034	0.000	0.000	0.000
256	G	264	LEU	0	-0.017	-0.004	40.663	-0.002	-0.002	0.000	0.000	0.000
257	G	265	LEU	0	-0.010	-0.018	42.404	-0.002	-0.002	0.000	0.000	0.000
258	G	266	GLN	0	0.008	0.005	44.306	-0.002	-0.002	0.000	0.000	0.000
259	G	267	CYS	0	-0.133	-0.041	44.000	0.000	0.000	0.000	0.000	0.000
260	G	268	TYR	0	-0.071	-0.051	45.767	-0.001	-0.001	0.000	0.000	0.000
261	G	269	PRO	0	0.065	0.038	49.865	0.001	0.001	0.000	0.000	0.000
262	G	270	PRO	0	0.009	-0.002	52.163	0.000	0.000	0.000	0.000	0.000
263	G	271	PRO	0	-0.044	-0.028	51.298	-0.001	-0.001	0.000	0.000	0.000
264	G	272	GLU	-1	-0.895	-0.943	53.608	0.011	0.011	0.000	0.000	0.000
265	G	273	ASP	-1	-0.880	-0.938	54.842	0.013	0.013	0.000	0.000	0.000
266	G	274	PRO	0	0.013	-0.016	55.856	0.001	0.001	0.000	0.000	0.000
267	G	275	ALA	0	0.041	0.029	56.212	0.001	0.001	0.000	0.000	0.000
268	G	276	VAL	0	-0.068	-0.036	50.567	0.001	0.001	0.000	0.000	0.000
269	G	277	ARG	1	0.982	0.990	52.591	-0.016	-0.016	0.000	0.000	0.000
270	G	278	GLY	0	0.056	0.033	54.367	0.001	0.001	0.000	0.000	0.000
271	G	279	ARG	1	0.980	0.991	49.600	-0.019	-0.019	0.000	0.000	0.000
272	G	280	LEU	0	-0.031	-0.016	48.207	0.002	0.002	0.000	0.000	0.000
273	G	281	THR	0	0.059	0.020	50.693	0.002	0.002	0.000	0.000	0.000
274	G	282	GLU	-1	-0.885	-0.933	52.907	0.024	0.024	0.000	0.000	0.000
275	G	283	CYS	0	-0.119	-0.043	46.431	0.002	0.002	0.000	0.000	0.000
276	G	284	LEU	0	0.005	-0.018	47.731	0.002	0.002	0.000	0.000	0.000
277	G	285	GLU	-1	-0.879	-0.941	49.664	0.028	0.028	0.000	0.000	0.000
278	G	286	THR	0	-0.052	-0.022	47.292	0.001	0.001	0.000	0.000	0.000
279	G	287	ILE	0	-0.047	-0.019	44.623	0.002	0.002	0.000	0.000	0.000
280	G	288	LEU	0	0.028	0.004	47.061	0.002	0.002	0.000	0.000	0.000
281	G	289	ASN	0	-0.005	-0.004	49.758	0.001	0.001	0.000	0.000	0.000
282	G	290	LYS	1	0.914	0.953	43.774	-0.043	-0.043	0.000	0.000	0.000
283	G	291	ALA	0	-0.059	-0.020	46.291	0.003	0.003	0.000	0.000	0.000
284	G	292	GLN	0	-0.009	-0.005	47.316	0.000	0.000	0.000	0.000	0.000
285	G	293	GLU	-1	-0.968	-0.961	47.652	0.041	0.041	0.000	0.000	0.000
286	G	294	PRO	0	-0.016	-0.005	47.208	0.002	0.002	0.000	0.000	0.000
287	G	295	PRO	0	-0.023	-0.026	42.196	0.001	0.001	0.000	0.000	0.000
288	G	296	LYS	1	0.994	1.006	40.107	-0.053	-0.053	0.000	0.000	0.000
289	G	297	SER	0	-0.026	-0.008	35.907	0.002	0.002	0.000	0.000	0.000
290	G	298	LYS	1	1.000	0.985	39.019	-0.068	-0.068	0.000	0.000	0.000
291	G	299	LYS	1	0.906	0.967	31.771	-0.106	-0.106	0.000	0.000	0.000
292	G	300	VAL	0	0.130	0.050	33.522	-0.002	-0.002	0.000	0.000	0.000
293	G	301	GLN	0	0.031	0.017	30.172	-0.008	-0.008	0.000	0.000	0.000
294	G	302	HIS	0	0.002	-0.003	33.428	-0.005	-0.005	0.000	0.000	0.000
295	G	303	SER	0	-0.004	0.010	36.095	-0.006	-0.006	0.000	0.000	0.000
296	G	304	ASN	0	0.046	0.003	33.988	-0.007	-0.007	0.000	0.000	0.000
297	G	305	ALA	0	-0.013	-0.005	33.881	-0.003	-0.003	0.000	0.000	0.000
298	G	306	LYS	1	0.930	0.968	35.785	-0.059	-0.059	0.000	0.000	0.000
299	G	307	ASN	0	0.030	-0.008	39.269	-0.006	-0.006	0.000	0.000	0.000
300	G	308	ALA	0	-0.009	0.015	36.920	-0.003	-0.003	0.000	0.000	0.000
301	G	309	VAL	0	0.001	-0.002	38.481	-0.002	-0.002	0.000	0.000	0.000
302	G	310	LEU	0	-0.016	0.012	40.642	-0.003	-0.003	0.000	0.000	0.000
303	G	311	PHE	0	0.006	-0.016	42.111	-0.002	-0.002	0.000	0.000	0.000
304	G	312	GLU	-1	-0.881	-0.931	40.694	0.042	0.042	0.000	0.000	0.000
305	G	313	ALA	0	-0.021	-0.021	43.150	-0.003	-0.003	0.000	0.000	0.000
306	G	314	ILE	0	-0.003	-0.010	45.913	-0.002	-0.002	0.000	0.000	0.000
307	G	315	SER	0	0.006	0.012	45.012	-0.002	-0.002	0.000	0.000	0.000
308	G	316	LEU	0	-0.024	-0.012	46.574	-0.002	-0.002	0.000	0.000	0.000
309	G	317	ILE	0	-0.061	-0.033	48.332	-0.002	-0.002	0.000	0.000	0.000
310	G	318	ILE	0	-0.003	-0.011	49.907	-0.001	-0.001	0.000	0.000	0.000
311	G	319	HIS	0	-0.058	-0.001	49.569	0.000	0.000	0.000	0.000	0.000
312	G	320	HIS	0	-0.015	-0.026	50.609	-0.001	-0.001	0.000	0.000	0.000
313	G	321	ASP	-1	-0.838	-0.913	53.967	0.021	0.021	0.000	0.000	0.000
314	G	322	SER	0	-0.032	-0.020	56.227	0.000	0.000	0.000	0.000	0.000
315	G	323	GLU	-1	-0.963	-0.975	56.334	0.020	0.020	0.000	0.000	0.000
316	G	324	PRO	0	0.049	0.026	57.991	0.001	0.001	0.000	0.000	0.000
317	G	325	ASN	0	0.021	0.001	57.868	0.001	0.001	0.000	0.000	0.000
318	G	326	LEU	0	-0.017	-0.004	52.943	0.001	0.001	0.000	0.000	0.000
319	G	327	LEU	0	0.031	0.025	54.856	0.002	0.002	0.000	0.000	0.000
320	G	328	VAL	0	0.023	0.015	56.204	0.001	0.001	0.000	0.000	0.000
321	G	329	ARG	1	0.895	0.950	53.511	-0.029	-0.029	0.000	0.000	0.000
322	G	330	ALA	0	0.013	0.009	51.878	0.002	0.002	0.000	0.000	0.000
323	G	331	CYS	0	0.008	0.016	52.593	0.002	0.002	0.000	0.000	0.000
324	G	332	ASN	0	-0.008	-0.008	54.926	0.000	0.000	0.000	0.000	0.000
325	G	333	GLN	0	-0.017	-0.006	49.028	0.001	0.001	0.000	0.000	0.000
326	G	334	LEU	0	-0.001	-0.011	48.459	0.002	0.002	0.000	0.000	0.000
327	G	335	GLY	0	0.061	0.027	51.011	0.001	0.001	0.000	0.000	0.000
328	G	336	GLN	0	-0.042	-0.026	51.511	0.002	0.002	0.000	0.000	0.000
329	G	337	PHE	0	-0.039	-0.025	45.827	0.002	0.002	0.000	0.000	0.000
330	G	338	LEU	0	0.017	0.025	48.575	0.002	0.002	0.000	0.000	0.000
331	G	339	GLN	0	-0.019	-0.013	50.959	0.000	0.000	0.000	0.000	0.000
332	G	340	HIS	0	-0.021	0.022	43.361	0.001	0.001	0.000	0.000	0.000
333	G	341	ARG	1	0.989	0.971	45.264	-0.059	-0.059	0.000	0.000	0.000
334	G	342	GLU	-1	-0.986	-1.002	39.034	0.076	0.076	0.000	0.000	0.000
335	G	343	THR	0	0.036	0.002	41.878	-0.002	-0.002	0.000	0.000	0.000
336	G	344	ASN	0	0.018	0.005	36.864	-0.003	-0.003	0.000	0.000	0.000
337	G	345	LEU	0	0.010	0.008	41.141	-0.002	-0.002	0.000	0.000	0.000
338	G	346	ARG	1	0.833	0.927	43.597	-0.054	-0.054	0.000	0.000	0.000
339	G	347	TYR	0	0.030	0.028	42.348	-0.003	-0.003	0.000	0.000	0.000
340	G	348	LEU	0	0.037	0.012	40.106	-0.002	-0.002	0.000	0.000	0.000
341	G	349	ALA	0	-0.068	-0.031	44.523	-0.002	-0.002	0.000	0.000	0.000
342	G	350	LEU	0	-0.005	-0.011	47.790	-0.002	-0.002	0.000	0.000	0.000
343	G	351	GLU	-1	-0.950	-0.972	44.037	0.044	0.044	0.000	0.000	0.000
344	G	352	SER	0	-0.016	-0.020	46.406	-0.002	-0.002	0.000	0.000	0.000
345	G	353	MET	0	-0.041	-0.007	48.834	-0.002	-0.002	0.000	0.000	0.000
346	G	354	CYS	0	-0.012	-0.005	51.244	-0.002	-0.002	0.000	0.000	0.000
347	G	355	THR	0	0.022	0.010	49.949	-0.002	-0.002	0.000	0.000	0.000
348	G	356	LEU	0	-0.024	-0.006	52.538	-0.001	-0.001	0.000	0.000	0.000
349	G	357	ALA	0	0.000	-0.003	54.481	-0.001	-0.001	0.000	0.000	0.000
350	G	358	SER	0	-0.032	-0.015	55.833	-0.001	-0.001	0.000	0.000	0.000
351	G	359	SER	0	-0.038	0.000	57.192	-0.001	-0.001	0.000	0.000	0.000
352	G	360	GLU	-1	-0.889	-0.962	58.717	0.018	0.018	0.000	0.000	0.000
353	G	361	PHE	0	-0.036	-0.011	60.539	0.000	0.000	0.000	0.000	0.000
354	G	362	SER	0	-0.007	-0.016	58.434	0.000	0.000	0.000	0.000	0.000
355	G	363	HIS	0	0.014	0.018	60.324	0.001	0.001	0.000	0.000	0.000
356	G	364	GLU	-1	-0.881	-0.969	61.549	0.022	0.022	0.000	0.000	0.000
357	G	365	ALA	0	-0.023	-0.005	60.266	0.000	0.000	0.000	0.000	0.000
358	G	366	VAL	0	-0.023	-0.019	56.915	0.001	0.001	0.000	0.000	0.000
359	G	367	LYS	1	0.948	0.975	59.279	-0.021	-0.021	0.000	0.000	0.000
360	G	368	THR	0	-0.014	0.013	61.151	0.000	0.000	0.000	0.000	0.000
361	G	369	HIS	0	-0.046	-0.027	57.184	0.001	0.001	0.000	0.000	0.000
362	G	370	ILE	0	0.046	0.012	58.630	0.001	0.001	0.000	0.000	0.000
363	G	371	GLU	-1	-0.897	-0.947	60.304	0.027	0.027	0.000	0.000	0.000
364	G	372	THR	0	-0.002	0.004	55.411	0.000	0.000	0.000	0.000	0.000
365	G	373	VAL	0	0.032	0.027	55.197	0.002	0.002	0.000	0.000	0.000
366	G	374	ILE	0	0.042	0.027	56.254	0.001	0.001	0.000	0.000	0.000
367	G	375	ASN	0	-0.090	-0.065	58.075	0.000	0.000	0.000	0.000	0.000
368	G	376	ALA	0	0.002	-0.014	52.808	0.001	0.001	0.000	0.000	0.000
369	G	377	LEU	0	-0.022	-0.013	53.795	0.002	0.002	0.000	0.000	0.000
370	G	378	LYS	1	0.885	0.957	55.091	-0.031	-0.031	0.000	0.000	0.000
371	G	379	THR	0	-0.056	-0.026	52.790	0.000	0.000	0.000	0.000	0.000
372	G	380	GLU	-1	-0.843	-0.889	47.807	0.051	0.051	0.000	0.000	0.000
373	G	381	ARG	1	0.936	0.953	47.020	-0.052	-0.052	0.000	0.000	0.000
374	G	382	ASP	-1	-0.790	-0.830	43.185	0.056	0.056	0.000	0.000	0.000
375	G	383	VAL	0	0.026	-0.002	46.182	-0.002	-0.002	0.000	0.000	0.000
376	G	384	SER	0	-0.105	-0.105	43.640	-0.001	-0.001	0.000	0.000	0.000
377	G	385	VAL	0	0.022	-0.016	45.174	-0.001	-0.001	0.000	0.000	0.000
378	G	386	ARG	1	0.905	0.969	47.335	-0.044	-0.044	0.000	0.000	0.000
379	G	387	GLN	0	0.082	0.038	48.470	-0.002	-0.002	0.000	0.000	0.000
380	G	388	ARG	1	0.926	0.970	43.911	-0.045	-0.045	0.000	0.000	0.000
381	G	389	ALA	0	-0.017	-0.016	49.721	0.000	0.000	0.000	0.000	0.000
382	G	390	VAL	0	-0.031	-0.023	52.875	-0.001	-0.001	0.000	0.000	0.000
383	G	391	ASP	-1	-0.902	-0.948	50.849	0.032	0.032	0.000	0.000	0.000
384	G	392	LEU	0	-0.021	-0.012	53.383	-0.001	-0.001	0.000	0.000	0.000
385	G	393	LEU	0	-0.051	-0.034	55.129	-0.001	-0.001	0.000	0.000	0.000
386	G	394	TYR	0	-0.039	-0.025	57.034	-0.001	-0.001	0.000	0.000	0.000
387	G	395	ALA	0	-0.010	0.024	56.580	-0.001	-0.001	0.000	0.000	0.000
388	G	396	MET	0	-0.036	0.001	58.446	-0.001	-0.001	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(G:9:GLY)