FMO DATABASE

FMODB ID: QY55Y

Calculation Name: 2NN6-F-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2NN6

Chain ID: F

ChEMBL ID:

UniProt ID: Q9Y3B2

Base Structure: X-ray

Registration Date: 2023-06-26

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	223
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2381058.306557
FMO2-HF: Nuclear repulsion	2299311.180791
FMO2-HF: Total energy	-81747.125765
FMO2-MP2: Total energy	-81985.85237

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(F:29:GLY)

Summations of interaction energy for fragment #1(F:29: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.
-0.923	1.2	-0.017	-1.208	-0.897	0.004

Interaction energy analysis for fragmet #1(F:29:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.038 / q_NPA : 0.023

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	F	31	ARG	1	0.840	0.911	3.820	1.621	3.744	-0.017	-1.208	-0.897	0.004
4	F	32	ASP	-1	-0.810	-0.920	7.247	-0.895	-0.895	0.000	0.000	0.000	0.000
5	F	33	PRO	0	0.007	0.020	10.615	-0.188	-0.188	0.000	0.000	0.000	0.000
6	F	34	THR	0	0.051	0.012	13.044	0.071	0.071	0.000	0.000	0.000	0.000
7	F	35	ARG	1	0.775	0.906	8.728	1.561	1.561	0.000	0.000	0.000	0.000
8	F	36	LEU	0	0.009	0.006	13.469	-0.063	-0.063	0.000	0.000	0.000	0.000
9	F	37	ARG	1	0.725	0.829	11.659	0.613	0.613	0.000	0.000	0.000	0.000
10	F	38	PRO	0	0.018	0.014	13.999	0.029	0.029	0.000	0.000	0.000	0.000
11	F	39	VAL	0	0.058	0.016	17.037	-0.002	-0.002	0.000	0.000	0.000	0.000
12	F	40	TYR	0	-0.045	-0.022	20.235	0.034	0.034	0.000	0.000	0.000	0.000
13	F	41	ALA	0	0.066	0.022	22.641	-0.007	-0.007	0.000	0.000	0.000	0.000
14	F	42	ARG	1	0.926	0.961	25.912	0.057	0.057	0.000	0.000	0.000	0.000
15	F	43	ALA	0	0.033	0.020	29.281	0.000	0.000	0.000	0.000	0.000	0.000
16	F	44	GLY	0	0.083	0.036	31.836	0.006	0.006	0.000	0.000	0.000	0.000
17	F	45	LEU	0	-0.127	-0.083	30.670	0.006	0.006	0.000	0.000	0.000	0.000
18	F	46	LEU	0	-0.037	-0.015	33.119	0.006	0.006	0.000	0.000	0.000	0.000
19	F	47	SER	0	0.083	0.033	35.894	-0.002	-0.002	0.000	0.000	0.000	0.000
20	F	48	GLN	0	0.019	0.023	39.076	0.002	0.002	0.000	0.000	0.000	0.000
21	F	49	ALA	0	-0.004	0.016	37.536	0.000	0.000	0.000	0.000	0.000	0.000
22	F	50	LYS	1	0.861	0.909	39.657	0.051	0.051	0.000	0.000	0.000	0.000
23	F	51	GLY	0	0.112	0.061	37.948	0.001	0.001	0.000	0.000	0.000	0.000
24	F	52	SER	0	-0.130	-0.072	34.357	-0.001	-0.001	0.000	0.000	0.000	0.000
25	F	53	ALA	0	0.007	0.046	29.927	-0.003	-0.003	0.000	0.000	0.000	0.000
26	F	54	TYR	0	-0.064	-0.052	24.084	0.007	0.007	0.000	0.000	0.000	0.000
27	F	55	LEU	0	-0.015	-0.010	22.075	-0.007	-0.007	0.000	0.000	0.000	0.000
28	F	56	GLU	-1	-0.827	-0.936	19.060	-0.107	-0.107	0.000	0.000	0.000	0.000
29	F	57	ALA	0	-0.034	-0.007	16.717	-0.022	-0.022	0.000	0.000	0.000	0.000
30	F	58	GLY	0	-0.013	0.005	14.441	-0.059	-0.059	0.000	0.000	0.000	0.000
31	F	59	GLY	0	0.006	-0.003	13.902	-0.007	-0.007	0.000	0.000	0.000	0.000
32	F	60	THR	0	-0.020	0.017	15.999	0.000	0.000	0.000	0.000	0.000	0.000
33	F	61	LYS	1	0.788	0.912	18.521	0.093	0.093	0.000	0.000	0.000	0.000
34	F	62	VAL	0	0.004	0.003	22.667	0.005	0.005	0.000	0.000	0.000	0.000
35	F	63	LEU	0	-0.044	0.000	25.244	0.003	0.003	0.000	0.000	0.000	0.000
36	F	64	CYS	0	-0.004	0.014	28.976	-0.008	-0.008	0.000	0.000	0.000	0.000
37	F	65	ALA	0	0.001	0.011	31.809	0.005	0.005	0.000	0.000	0.000	0.000
38	F	66	VAL	0	0.028	0.033	35.477	-0.002	-0.002	0.000	0.000	0.000	0.000
39	F	67	SER	0	-0.089	-0.085	37.812	0.007	0.007	0.000	0.000	0.000	0.000
40	F	68	GLY	0	0.019	-0.006	41.444	-0.002	-0.002	0.000	0.000	0.000	0.000
41	F	69	PRO	0	-0.003	0.028	44.197	-0.002	-0.002	0.000	0.000	0.000	0.000
42	F	70	ARG	1	0.886	0.921	43.507	0.061	0.061	0.000	0.000	0.000	0.000
43	F	71	GLN	0	0.043	0.022	48.532	-0.003	-0.003	0.000	0.000	0.000	0.000
44	F	72	ALA	0	-0.010	0.005	48.167	0.002	0.002	0.000	0.000	0.000	0.000
45	F	92	LEU	0	0.017	0.001	52.006	0.000	0.000	0.000	0.000	0.000	0.000
46	F	93	ARG	1	0.898	0.939	49.519	0.064	0.064	0.000	0.000	0.000	0.000
47	F	94	GLY	0	0.002	0.016	47.953	-0.002	-0.002	0.000	0.000	0.000	0.000
48	F	95	ARG	1	0.934	0.964	40.405	0.085	0.085	0.000	0.000	0.000	0.000
49	F	96	LEU	0	-0.014	0.007	36.881	0.005	0.005	0.000	0.000	0.000	0.000
50	F	97	LEU	0	-0.005	-0.001	38.819	0.000	0.000	0.000	0.000	0.000	0.000
51	F	98	CYS	0	-0.033	-0.005	33.924	-0.002	-0.002	0.000	0.000	0.000	0.000
52	F	99	ASP	-1	-0.894	-0.954	34.058	-0.090	-0.090	0.000	0.000	0.000	0.000
53	F	100	PHE	0	0.014	0.013	24.526	-0.007	-0.007	0.000	0.000	0.000	0.000
54	F	101	ARG	1	0.948	0.971	29.078	0.083	0.083	0.000	0.000	0.000	0.000
55	F	102	ARG	1	0.886	0.942	20.869	0.183	0.183	0.000	0.000	0.000	0.000
56	F	103	ALA	0	0.007	0.014	24.921	0.011	0.011	0.000	0.000	0.000	0.000
57	F	104	PRO	0	-0.012	-0.005	25.533	-0.003	-0.003	0.000	0.000	0.000	0.000
58	F	105	PHE	0	-0.032	-0.043	24.509	0.010	0.010	0.000	0.000	0.000	0.000
59	F	106	ALA	0	0.028	0.039	21.769	0.010	0.010	0.000	0.000	0.000	0.000
60	F	107	GLY	0	-0.029	-0.027	18.371	-0.030	-0.030	0.000	0.000	0.000	0.000
61	F	108	ARG	1	0.960	0.992	15.354	0.128	0.128	0.000	0.000	0.000	0.000
62	F	109	ARG	1	0.952	0.977	19.551	0.005	0.005	0.000	0.000	0.000	0.000
63	F	110	ARG	1	0.973	0.987	22.370	0.003	0.003	0.000	0.000	0.000	0.000
64	F	111	ARG	1	0.860	0.926	23.120	0.134	0.134	0.000	0.000	0.000	0.000
65	F	112	ALA	0	0.005	-0.010	27.160	-0.003	-0.003	0.000	0.000	0.000	0.000
66	F	113	PRO	0	0.015	0.016	30.621	-0.001	-0.001	0.000	0.000	0.000	0.000
67	F	114	PRO	0	0.027	0.006	31.181	-0.006	-0.006	0.000	0.000	0.000	0.000
68	F	115	GLY	0	0.051	0.007	29.965	0.000	0.000	0.000	0.000	0.000	0.000
69	F	116	GLY	0	0.010	0.015	30.877	-0.008	-0.008	0.000	0.000	0.000	0.000
70	F	117	CYS	0	-0.023	-0.013	29.582	0.000	0.000	0.000	0.000	0.000	0.000
71	F	118	GLU	-1	-0.782	-0.862	24.130	-0.174	-0.174	0.000	0.000	0.000	0.000
72	F	119	GLU	-1	-0.803	-0.932	26.964	-0.144	-0.144	0.000	0.000	0.000	0.000
73	F	120	ARG	1	0.915	0.995	29.692	0.097	0.097	0.000	0.000	0.000	0.000
74	F	121	GLU	-1	-0.925	-0.967	27.295	-0.189	-0.189	0.000	0.000	0.000	0.000
75	F	122	LEU	0	-0.001	0.003	24.328	-0.003	-0.003	0.000	0.000	0.000	0.000
76	F	123	ALA	0	-0.009	-0.024	28.101	-0.003	-0.003	0.000	0.000	0.000	0.000
77	F	124	LEU	0	-0.044	-0.005	31.202	0.002	0.002	0.000	0.000	0.000	0.000
78	F	125	ALA	0	0.101	0.064	28.976	0.002	0.002	0.000	0.000	0.000	0.000
79	F	126	LEU	0	-0.020	-0.002	27.776	-0.001	-0.001	0.000	0.000	0.000	0.000
80	F	127	GLN	0	-0.072	-0.077	30.343	0.009	0.009	0.000	0.000	0.000	0.000
81	F	128	GLU	-1	-0.866	-0.955	33.134	-0.144	-0.144	0.000	0.000	0.000	0.000
82	F	129	ALA	0	-0.068	-0.028	29.960	-0.001	-0.001	0.000	0.000	0.000	0.000
83	F	130	LEU	0	-0.088	-0.070	29.804	0.003	0.003	0.000	0.000	0.000	0.000
84	F	131	GLU	-1	-0.863	-0.914	33.299	-0.104	-0.104	0.000	0.000	0.000	0.000
85	F	132	PRO	0	-0.047	-0.024	35.200	0.008	0.008	0.000	0.000	0.000	0.000
86	F	133	ALA	0	0.012	0.014	34.829	0.005	0.005	0.000	0.000	0.000	0.000
87	F	134	VAL	0	-0.018	-0.008	36.925	0.005	0.005	0.000	0.000	0.000	0.000
88	F	135	ARG	1	0.870	0.949	39.997	0.073	0.073	0.000	0.000	0.000	0.000
89	F	136	LEU	0	0.085	0.010	42.689	0.001	0.001	0.000	0.000	0.000	0.000
90	F	137	GLY	0	-0.053	-0.035	45.849	0.004	0.004	0.000	0.000	0.000	0.000
91	F	138	ARG	1	0.813	0.904	47.118	0.066	0.066	0.000	0.000	0.000	0.000
92	F	139	TYR	0	0.025	-0.003	44.547	0.002	0.002	0.000	0.000	0.000	0.000
93	F	140	PRO	0	0.030	0.021	48.939	-0.001	-0.001	0.000	0.000	0.000	0.000
94	F	141	ARG	1	0.922	0.940	51.373	0.049	0.049	0.000	0.000	0.000	0.000
95	F	142	ALA	0	-0.007	0.000	48.557	0.002	0.002	0.000	0.000	0.000	0.000
96	F	143	GLN	0	0.014	0.016	43.504	-0.004	-0.004	0.000	0.000	0.000	0.000
97	F	144	LEU	0	0.008	0.016	39.178	0.004	0.004	0.000	0.000	0.000	0.000
98	F	145	GLU	-1	-0.848	-0.891	39.113	-0.067	-0.067	0.000	0.000	0.000	0.000
99	F	146	VAL	0	0.039	0.020	33.672	0.002	0.002	0.000	0.000	0.000	0.000
100	F	147	SER	0	-0.006	-0.007	34.212	-0.001	-0.001	0.000	0.000	0.000	0.000
101	F	148	ALA	0	0.049	0.000	29.003	-0.001	-0.001	0.000	0.000	0.000	0.000
102	F	149	LEU	0	-0.051	-0.012	27.243	0.002	0.002	0.000	0.000	0.000	0.000
103	F	150	LEU	0	0.023	0.017	21.008	0.000	0.000	0.000	0.000	0.000	0.000
104	F	151	LEU	0	-0.014	-0.025	24.049	0.009	0.009	0.000	0.000	0.000	0.000
105	F	152	GLU	-1	-0.838	-0.927	17.909	-0.062	-0.062	0.000	0.000	0.000	0.000
106	F	153	ASP	-1	-0.817	-0.946	17.064	-0.334	-0.334	0.000	0.000	0.000	0.000
107	F	154	GLY	0	0.030	0.004	14.582	-0.009	-0.009	0.000	0.000	0.000	0.000
108	F	155	GLY	0	-0.004	-0.001	13.345	-0.069	-0.069	0.000	0.000	0.000	0.000
109	F	156	SER	0	0.128	0.070	14.210	0.048	0.048	0.000	0.000	0.000	0.000
110	F	157	ALA	0	-0.085	-0.050	16.911	0.051	0.051	0.000	0.000	0.000	0.000
111	F	158	LEU	0	0.064	0.053	19.421	0.040	0.040	0.000	0.000	0.000	0.000
112	F	159	ALA	0	0.071	0.029	20.616	0.033	0.033	0.000	0.000	0.000	0.000
113	F	160	ALA	0	-0.044	-0.020	20.310	0.030	0.030	0.000	0.000	0.000	0.000
114	F	161	ALA	0	0.036	0.008	22.283	0.031	0.031	0.000	0.000	0.000	0.000
115	F	162	LEU	0	0.021	0.011	24.460	0.015	0.015	0.000	0.000	0.000	0.000
116	F	163	THR	0	-0.032	-0.013	24.406	0.009	0.009	0.000	0.000	0.000	0.000
117	F	164	ALA	0	-0.010	-0.009	25.989	0.016	0.016	0.000	0.000	0.000	0.000
118	F	165	ALA	0	0.072	-0.015	27.599	0.015	0.015	0.000	0.000	0.000	0.000
119	F	166	ALA	0	0.037	0.015	30.042	0.012	0.012	0.000	0.000	0.000	0.000
120	F	167	LEU	0	-0.033	-0.013	28.012	0.012	0.012	0.000	0.000	0.000	0.000
121	F	168	ALA	0	-0.002	-0.009	32.213	0.008	0.008	0.000	0.000	0.000	0.000
122	F	169	LEU	0	0.053	0.047	34.518	0.009	0.009	0.000	0.000	0.000	0.000
123	F	170	ALA	0	0.058	0.025	36.015	0.007	0.007	0.000	0.000	0.000	0.000
124	F	171	ASP	-1	-0.851	-0.898	34.858	-0.069	-0.069	0.000	0.000	0.000	0.000
125	F	172	ALA	0	0.011	-0.010	36.919	0.007	0.007	0.000	0.000	0.000	0.000
126	F	173	GLY	0	-0.136	-0.046	39.410	0.005	0.005	0.000	0.000	0.000	0.000
127	F	174	VAL	0	-0.054	-0.043	39.097	0.004	0.004	0.000	0.000	0.000	0.000
128	F	175	GLU	-1	-0.783	-0.872	41.781	-0.073	-0.073	0.000	0.000	0.000	0.000
129	F	176	MET	0	-0.003	0.026	37.227	-0.002	-0.002	0.000	0.000	0.000	0.000
130	F	177	TYR	0	-0.099	-0.043	39.040	0.008	0.008	0.000	0.000	0.000	0.000
131	F	178	ASP	-1	-0.739	-0.869	34.687	-0.145	-0.145	0.000	0.000	0.000	0.000
132	F	179	LEU	0	-0.065	-0.043	31.778	0.002	0.002	0.000	0.000	0.000	0.000
133	F	180	VAL	0	0.036	0.017	29.130	-0.007	-0.007	0.000	0.000	0.000	0.000
134	F	181	VAL	0	-0.054	-0.040	24.820	-0.001	-0.001	0.000	0.000	0.000	0.000
135	F	182	GLY	0	0.048	0.041	24.287	-0.003	-0.003	0.000	0.000	0.000	0.000
136	F	183	CYS	0	-0.070	-0.035	19.426	0.010	0.010	0.000	0.000	0.000	0.000
137	F	184	GLY	0	0.108	0.041	16.642	0.018	0.018	0.000	0.000	0.000	0.000
138	F	185	LEU	0	-0.059	-0.005	15.820	-0.038	-0.038	0.000	0.000	0.000	0.000
139	F	186	SER	0	-0.015	0.018	12.106	-0.012	-0.012	0.000	0.000	0.000	0.000
140	F	187	LEU	0	0.067	0.056	13.728	-0.066	-0.066	0.000	0.000	0.000	0.000
141	F	188	ALA	0	0.008	0.001	8.665	-0.042	-0.042	0.000	0.000	0.000	0.000
142	F	189	PRO	0	0.024	0.007	7.758	0.118	0.118	0.000	0.000	0.000	0.000
143	F	190	GLY	0	-0.055	-0.030	9.787	0.157	0.157	0.000	0.000	0.000	0.000
144	F	191	PRO	0	0.002	0.015	10.867	0.108	0.108	0.000	0.000	0.000	0.000
145	F	192	ALA	0	0.013	0.015	14.022	0.047	0.047	0.000	0.000	0.000	0.000
146	F	193	PRO	0	0.042	-0.006	14.584	-0.088	-0.088	0.000	0.000	0.000	0.000
147	F	194	THR	0	-0.040	0.013	9.864	-0.025	-0.025	0.000	0.000	0.000	0.000
148	F	195	TRP	0	0.021	0.003	12.909	-0.055	-0.055	0.000	0.000	0.000	0.000
149	F	196	LEU	0	-0.025	-0.035	8.047	-0.134	-0.134	0.000	0.000	0.000	0.000
150	F	197	LEU	0	-0.002	0.017	12.568	0.146	0.146	0.000	0.000	0.000	0.000
151	F	198	ASP	-1	-0.837	-0.909	13.577	-0.685	-0.685	0.000	0.000	0.000	0.000
152	F	199	PRO	0	0.006	0.030	10.674	-0.154	-0.154	0.000	0.000	0.000	0.000
153	F	200	THR	0	-0.003	-0.047	8.337	0.321	0.321	0.000	0.000	0.000	0.000
154	F	201	ARG	1	0.877	0.968	10.370	0.188	0.188	0.000	0.000	0.000	0.000
155	F	202	LEU	0	-0.065	-0.046	6.982	0.082	0.082	0.000	0.000	0.000	0.000
156	F	203	GLU	-1	-0.776	-0.868	5.687	-2.503	-2.503	0.000	0.000	0.000	0.000
157	F	204	GLU	-1	-0.885	-0.953	7.994	-0.662	-0.662	0.000	0.000	0.000	0.000
158	F	205	GLU	-1	-0.853	-0.920	9.835	-0.297	-0.297	0.000	0.000	0.000	0.000
159	F	206	ARG	1	0.791	0.884	5.974	0.675	0.675	0.000	0.000	0.000	0.000
160	F	207	ALA	0	-0.036	-0.008	10.525	-0.115	-0.115	0.000	0.000	0.000	0.000
161	F	208	ALA	0	0.020	0.032	12.554	0.091	0.091	0.000	0.000	0.000	0.000
162	F	209	ALA	0	0.027	-0.013	14.762	0.076	0.076	0.000	0.000	0.000	0.000
163	F	210	GLY	0	0.000	0.016	16.109	-0.075	-0.075	0.000	0.000	0.000	0.000
164	F	211	LEU	0	0.004	-0.010	18.078	0.064	0.064	0.000	0.000	0.000	0.000
165	F	212	THR	0	-0.050	-0.022	18.728	-0.044	-0.044	0.000	0.000	0.000	0.000
166	F	213	VAL	0	-0.017	0.006	21.144	0.039	0.039	0.000	0.000	0.000	0.000
167	F	214	ALA	0	-0.004	-0.019	23.725	-0.017	-0.017	0.000	0.000	0.000	0.000
168	F	215	LEU	0	-0.061	-0.048	26.380	0.009	0.009	0.000	0.000	0.000	0.000
169	F	216	MET	0	-0.044	-0.010	29.060	-0.003	-0.003	0.000	0.000	0.000	0.000
170	F	217	PRO	0	-0.006	0.009	29.289	0.000	0.000	0.000	0.000	0.000	0.000
171	F	218	VAL	0	0.031	0.015	31.099	0.004	0.004	0.000	0.000	0.000	0.000
172	F	219	LEU	0	-0.013	0.015	34.521	0.006	0.006	0.000	0.000	0.000	0.000
173	F	220	ASN	0	-0.083	-0.067	32.149	-0.001	-0.001	0.000	0.000	0.000	0.000
174	F	221	GLN	0	-0.024	0.002	33.023	0.007	0.007	0.000	0.000	0.000	0.000
175	F	222	VAL	0	0.035	0.006	30.531	-0.010	-0.010	0.000	0.000	0.000	0.000
176	F	223	ALA	0	0.014	0.023	29.360	0.008	0.008	0.000	0.000	0.000	0.000
177	F	224	GLY	0	0.067	0.026	28.834	0.013	0.013	0.000	0.000	0.000	0.000
178	F	225	LEU	0	-0.061	-0.027	26.198	-0.022	-0.022	0.000	0.000	0.000	0.000
179	F	226	LEU	0	0.026	0.004	24.975	0.016	0.016	0.000	0.000	0.000	0.000
180	F	227	GLY	0	0.040	0.013	22.516	-0.031	-0.031	0.000	0.000	0.000	0.000
181	F	228	SER	0	-0.075	-0.012	21.427	0.029	0.029	0.000	0.000	0.000	0.000
182	F	229	GLY	0	-0.025	-0.020	21.801	-0.029	-0.029	0.000	0.000	0.000	0.000
183	F	230	GLU	-1	-0.902	-0.955	17.555	-0.475	-0.475	0.000	0.000	0.000	0.000
184	F	231	GLY	0	0.028	0.015	19.479	0.010	0.010	0.000	0.000	0.000	0.000
185	F	232	GLY	0	-0.002	0.000	20.542	-0.014	-0.014	0.000	0.000	0.000	0.000
186	F	233	LEU	0	-0.057	-0.024	22.835	0.020	0.020	0.000	0.000	0.000	0.000
187	F	234	THR	0	0.040	-0.002	26.097	-0.018	-0.018	0.000	0.000	0.000	0.000
188	F	235	GLU	-1	-0.858	-0.935	27.918	-0.225	-0.225	0.000	0.000	0.000	0.000
189	F	236	SER	0	-0.062	-0.020	21.791	-0.015	-0.015	0.000	0.000	0.000	0.000
190	F	237	TRP	0	0.130	0.059	19.662	-0.039	-0.039	0.000	0.000	0.000	0.000
191	F	238	ALA	0	-0.082	-0.043	23.585	-0.017	-0.017	0.000	0.000	0.000	0.000
192	F	239	GLU	-1	-0.873	-0.962	17.930	-0.623	-0.623	0.000	0.000	0.000	0.000
193	F	240	ALA	0	0.094	0.036	20.210	-0.016	-0.016	0.000	0.000	0.000	0.000
194	F	241	VAL	0	-0.041	-0.030	21.151	0.017	0.017	0.000	0.000	0.000	0.000
195	F	242	ARG	1	0.903	0.951	24.206	0.303	0.303	0.000	0.000	0.000	0.000
196	F	243	LEU	0	-0.039	0.002	16.704	0.018	0.018	0.000	0.000	0.000	0.000
197	F	244	GLY	0	0.056	0.027	20.782	-0.023	-0.023	0.000	0.000	0.000	0.000
198	F	245	LEU	0	-0.019	-0.030	23.140	0.010	0.010	0.000	0.000	0.000	0.000
199	F	246	GLU	-1	-0.810	-0.888	19.303	-0.430	-0.430	0.000	0.000	0.000	0.000
200	F	247	GLY	0	0.095	0.038	21.313	0.017	0.017	0.000	0.000	0.000	0.000
201	F	248	CYS	0	-0.024	0.016	22.023	0.019	0.019	0.000	0.000	0.000	0.000
202	F	249	GLN	0	0.027	0.008	25.426	0.032	0.032	0.000	0.000	0.000	0.000
203	F	250	ARG	1	0.791	0.873	16.443	0.471	0.471	0.000	0.000	0.000	0.000
204	F	251	LEU	0	-0.014	-0.022	20.425	0.019	0.019	0.000	0.000	0.000	0.000
205	F	252	TYR	0	0.013	-0.020	24.269	0.021	0.021	0.000	0.000	0.000	0.000
206	F	253	PRO	0	-0.048	-0.021	26.765	0.018	0.018	0.000	0.000	0.000	0.000
207	F	254	VAL	0	0.030	0.001	23.256	0.012	0.012	0.000	0.000	0.000	0.000
208	F	255	LEU	0	-0.037	0.006	25.780	0.011	0.011	0.000	0.000	0.000	0.000
209	F	256	GLN	0	0.043	0.040	27.872	0.018	0.018	0.000	0.000	0.000	0.000
210	F	257	GLN	0	-0.024	-0.014	28.538	0.005	0.005	0.000	0.000	0.000	0.000
211	F	258	SER	0	-0.090	-0.044	28.214	0.012	0.012	0.000	0.000	0.000	0.000
212	F	259	LEU	0	0.064	0.037	30.353	0.009	0.009	0.000	0.000	0.000	0.000
213	F	260	VAL	0	0.060	0.025	33.320	0.010	0.010	0.000	0.000	0.000	0.000
214	F	261	ARG	1	0.934	0.976	28.305	0.075	0.075	0.000	0.000	0.000	0.000
215	F	262	ALA	0	0.020	0.018	34.055	0.008	0.008	0.000	0.000	0.000	0.000
216	F	263	ALA	0	0.061	0.024	35.761	0.006	0.006	0.000	0.000	0.000	0.000
217	F	264	ARG	1	0.940	0.991	37.758	0.062	0.062	0.000	0.000	0.000	0.000
218	F	265	ARG	1	0.920	0.946	35.039	0.043	0.043	0.000	0.000	0.000	0.000
219	F	266	ARG	1	0.845	0.927	37.981	0.065	0.065	0.000	0.000	0.000	0.000
220	F	267	GLY	0	0.029	-0.001	41.369	0.003	0.003	0.000	0.000	0.000	0.000
221	F	268	ALA	0	-0.093	-0.045	42.415	0.002	0.002	0.000	0.000	0.000	0.000
222	F	269	ALA	0	-0.060	-0.018	43.004	0.003	0.003	0.000	0.000	0.000	0.000
223	F	270	ALA	0	-0.029	0.000	44.712	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(F:29:GLY)