FMO DATABASE

FMODB ID: K9QQ3

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2375288.166374
FMO2-HF: Nuclear repulsion	2293537.435189
FMO2-HF: Total energy	-81750.731185
FMO2-MP2: Total energy	-81988.786799

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.
-1.002	0.701	-0.011	-0.959	-0.733	0.003

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 : 0.047 / q_NPA : 0.027

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	0.819	0.905	3.881	1.810	3.513	-0.011	-0.959	-0.733	0.003
4	F	32	ASP	-1	-0.796	-0.906	7.227	-0.860	-0.860	0.000	0.000	0.000	0.000
5	F	33	PRO	0	0.010	0.009	10.993	-0.096	-0.096	0.000	0.000	0.000	0.000
6	F	34	THR	0	0.040	0.019	12.945	0.022	0.022	0.000	0.000	0.000	0.000
7	F	35	ARG	1	0.789	0.888	8.448	1.446	1.446	0.000	0.000	0.000	0.000
8	F	36	LEU	0	-0.006	-0.001	13.273	-0.059	-0.059	0.000	0.000	0.000	0.000
9	F	37	ARG	1	0.727	0.849	11.445	0.514	0.514	0.000	0.000	0.000	0.000
10	F	38	PRO	0	-0.006	-0.012	14.017	0.024	0.024	0.000	0.000	0.000	0.000
11	F	39	VAL	0	0.042	0.028	16.886	0.011	0.011	0.000	0.000	0.000	0.000
12	F	40	TYR	0	-0.066	-0.026	19.910	0.028	0.028	0.000	0.000	0.000	0.000
13	F	41	ALA	0	0.063	0.021	22.663	-0.006	-0.006	0.000	0.000	0.000	0.000
14	F	42	ARG	1	0.874	0.936	25.862	0.031	0.031	0.000	0.000	0.000	0.000
15	F	43	ALA	0	0.064	0.042	29.350	0.003	0.003	0.000	0.000	0.000	0.000
16	F	44	GLY	0	0.018	-0.006	32.034	0.007	0.007	0.000	0.000	0.000	0.000
17	F	45	LEU	0	-0.124	-0.054	30.373	0.006	0.006	0.000	0.000	0.000	0.000
18	F	46	LEU	0	-0.016	-0.006	33.025	0.006	0.006	0.000	0.000	0.000	0.000
19	F	47	SER	0	0.059	0.015	35.845	-0.003	-0.003	0.000	0.000	0.000	0.000
20	F	48	GLN	0	0.021	0.028	39.050	0.000	0.000	0.000	0.000	0.000	0.000
21	F	49	ALA	0	0.004	0.027	37.470	-0.001	-0.001	0.000	0.000	0.000	0.000
22	F	50	LYS	1	0.830	0.885	39.464	0.036	0.036	0.000	0.000	0.000	0.000
23	F	51	GLY	0	0.039	0.044	37.850	0.000	0.000	0.000	0.000	0.000	0.000
24	F	52	SER	0	-0.063	-0.043	34.472	-0.002	-0.002	0.000	0.000	0.000	0.000
25	F	53	ALA	0	-0.004	0.005	29.589	-0.001	-0.001	0.000	0.000	0.000	0.000
26	F	54	TYR	0	-0.001	-0.022	23.510	0.007	0.007	0.000	0.000	0.000	0.000
27	F	55	LEU	0	0.002	0.002	21.906	-0.003	-0.003	0.000	0.000	0.000	0.000
28	F	56	GLU	-1	-0.787	-0.907	18.228	-0.048	-0.048	0.000	0.000	0.000	0.000
29	F	57	ALA	0	-0.002	-0.005	16.256	-0.017	-0.017	0.000	0.000	0.000	0.000
30	F	58	GLY	0	-0.007	0.005	14.271	-0.051	-0.051	0.000	0.000	0.000	0.000
31	F	59	GLY	0	-0.044	-0.020	13.490	0.017	0.017	0.000	0.000	0.000	0.000
32	F	60	THR	0	-0.007	-0.003	15.465	-0.033	-0.033	0.000	0.000	0.000	0.000
33	F	61	LYS	1	0.787	0.911	18.491	0.017	0.017	0.000	0.000	0.000	0.000
34	F	62	VAL	0	0.000	-0.009	22.215	0.001	0.001	0.000	0.000	0.000	0.000
35	F	63	LEU	0	-0.013	0.015	25.104	0.001	0.001	0.000	0.000	0.000	0.000
36	F	64	CYS	0	-0.032	-0.007	28.740	-0.011	-0.011	0.000	0.000	0.000	0.000
37	F	65	ALA	0	-0.011	-0.007	31.353	0.006	0.006	0.000	0.000	0.000	0.000
38	F	66	VAL	0	0.021	0.022	35.123	-0.003	-0.003	0.000	0.000	0.000	0.000
39	F	67	SER	0	-0.028	-0.032	37.886	0.007	0.007	0.000	0.000	0.000	0.000
40	F	68	GLY	0	0.031	0.003	41.544	-0.003	-0.003	0.000	0.000	0.000	0.000
41	F	69	PRO	0	-0.029	-0.013	44.390	0.000	0.000	0.000	0.000	0.000	0.000
42	F	70	ARG	1	0.831	0.875	43.489	0.048	0.048	0.000	0.000	0.000	0.000
43	F	71	GLN	0	0.020	0.019	48.465	-0.003	-0.003	0.000	0.000	0.000	0.000
44	F	72	ALA	0	-0.011	0.003	47.756	0.001	0.001	0.000	0.000	0.000	0.000
45	F	92	LEU	0	0.015	-0.001	52.158	0.000	0.000	0.000	0.000	0.000	0.000
46	F	93	ARG	1	0.941	0.958	49.257	0.057	0.057	0.000	0.000	0.000	0.000
47	F	94	GLY	0	0.064	0.042	47.739	0.000	0.000	0.000	0.000	0.000	0.000
48	F	95	ARG	1	0.844	0.912	40.163	0.073	0.073	0.000	0.000	0.000	0.000
49	F	96	LEU	0	-0.017	0.000	36.774	0.005	0.005	0.000	0.000	0.000	0.000
50	F	97	LEU	0	-0.009	-0.001	38.848	-0.002	-0.002	0.000	0.000	0.000	0.000
51	F	98	CYS	0	-0.042	-0.020	33.762	-0.002	-0.002	0.000	0.000	0.000	0.000
52	F	99	ASP	-1	-0.877	-0.938	34.085	-0.071	-0.071	0.000	0.000	0.000	0.000
53	F	100	PHE	0	0.000	-0.002	24.279	-0.004	-0.004	0.000	0.000	0.000	0.000
54	F	101	ARG	1	0.923	0.973	29.231	0.055	0.055	0.000	0.000	0.000	0.000
55	F	102	ARG	1	0.842	0.904	20.875	0.143	0.143	0.000	0.000	0.000	0.000
56	F	103	ALA	0	0.011	0.013	24.845	0.009	0.009	0.000	0.000	0.000	0.000
57	F	104	PRO	0	-0.028	-0.016	25.459	-0.001	-0.001	0.000	0.000	0.000	0.000
58	F	105	PHE	0	-0.003	-0.012	24.143	0.006	0.006	0.000	0.000	0.000	0.000
59	F	106	ALA	0	0.039	0.038	21.552	0.014	0.014	0.000	0.000	0.000	0.000
60	F	107	GLY	0	-0.020	-0.016	18.180	-0.025	-0.025	0.000	0.000	0.000	0.000
61	F	108	ARG	1	0.948	0.964	14.971	0.083	0.083	0.000	0.000	0.000	0.000
62	F	109	ARG	1	0.950	0.975	19.237	-0.030	-0.030	0.000	0.000	0.000	0.000
63	F	110	ARG	1	0.983	0.999	22.423	-0.026	-0.026	0.000	0.000	0.000	0.000
64	F	111	ARG	1	0.821	0.893	22.905	0.100	0.100	0.000	0.000	0.000	0.000
65	F	112	ALA	0	-0.020	-0.023	26.982	-0.002	-0.002	0.000	0.000	0.000	0.000
66	F	113	PRO	0	0.003	0.016	30.360	0.001	0.001	0.000	0.000	0.000	0.000
67	F	114	PRO	0	0.014	0.002	30.674	-0.005	-0.005	0.000	0.000	0.000	0.000
68	F	115	GLY	0	0.114	0.061	29.352	0.002	0.002	0.000	0.000	0.000	0.000
69	F	116	GLY	0	-0.014	-0.020	30.426	-0.010	-0.010	0.000	0.000	0.000	0.000
70	F	117	CYS	0	-0.046	-0.038	29.627	0.003	0.003	0.000	0.000	0.000	0.000
71	F	118	GLU	-1	-0.749	-0.827	23.522	-0.144	-0.144	0.000	0.000	0.000	0.000
72	F	119	GLU	-1	-0.770	-0.901	26.281	-0.116	-0.116	0.000	0.000	0.000	0.000
73	F	120	ARG	1	0.887	0.969	29.187	0.085	0.085	0.000	0.000	0.000	0.000
74	F	121	GLU	-1	-0.884	-0.937	26.976	-0.177	-0.177	0.000	0.000	0.000	0.000
75	F	122	LEU	0	0.002	-0.006	24.099	-0.003	-0.003	0.000	0.000	0.000	0.000
76	F	123	ALA	0	-0.030	-0.014	27.989	-0.001	-0.001	0.000	0.000	0.000	0.000
77	F	124	LEU	0	-0.036	-0.005	31.391	0.002	0.002	0.000	0.000	0.000	0.000
78	F	125	ALA	0	0.090	0.039	28.988	0.002	0.002	0.000	0.000	0.000	0.000
79	F	126	LEU	0	-0.040	-0.011	27.856	-0.005	-0.005	0.000	0.000	0.000	0.000
80	F	127	GLN	0	-0.027	-0.050	30.506	0.009	0.009	0.000	0.000	0.000	0.000
81	F	128	GLU	-1	-0.892	-0.955	33.166	-0.132	-0.132	0.000	0.000	0.000	0.000
82	F	129	ALA	0	-0.014	-0.002	30.012	0.000	0.000	0.000	0.000	0.000	0.000
83	F	130	LEU	0	-0.051	-0.040	30.144	-0.001	-0.001	0.000	0.000	0.000	0.000
84	F	131	GLU	-1	-0.868	-0.928	33.812	-0.089	-0.089	0.000	0.000	0.000	0.000
85	F	132	PRO	0	-0.032	-0.018	35.295	0.007	0.007	0.000	0.000	0.000	0.000
86	F	133	ALA	0	0.003	0.015	35.041	0.003	0.003	0.000	0.000	0.000	0.000
87	F	134	VAL	0	-0.028	-0.009	37.154	0.006	0.006	0.000	0.000	0.000	0.000
88	F	135	ARG	1	0.880	0.931	40.240	0.063	0.063	0.000	0.000	0.000	0.000
89	F	136	LEU	0	0.032	0.002	41.962	0.005	0.005	0.000	0.000	0.000	0.000
90	F	137	GLY	0	-0.046	-0.024	45.457	0.004	0.004	0.000	0.000	0.000	0.000
91	F	138	ARG	1	0.824	0.905	46.766	0.057	0.057	0.000	0.000	0.000	0.000
92	F	139	TYR	0	0.020	0.011	44.142	0.003	0.003	0.000	0.000	0.000	0.000
93	F	140	PRO	0	-0.012	-0.003	48.800	-0.001	-0.001	0.000	0.000	0.000	0.000
94	F	141	ARG	1	0.922	0.949	51.594	0.042	0.042	0.000	0.000	0.000	0.000
95	F	142	ALA	0	0.003	0.009	48.704	0.002	0.002	0.000	0.000	0.000	0.000
96	F	143	GLN	0	0.028	0.015	43.334	-0.005	-0.005	0.000	0.000	0.000	0.000
97	F	144	LEU	0	0.011	0.026	39.694	0.004	0.004	0.000	0.000	0.000	0.000
98	F	145	GLU	-1	-0.776	-0.848	39.683	-0.050	-0.050	0.000	0.000	0.000	0.000
99	F	146	VAL	0	0.031	0.019	33.891	0.002	0.002	0.000	0.000	0.000	0.000
100	F	147	SER	0	-0.010	0.004	33.977	0.001	0.001	0.000	0.000	0.000	0.000
101	F	148	ALA	0	0.058	0.011	28.658	-0.001	-0.001	0.000	0.000	0.000	0.000
102	F	149	LEU	0	-0.047	-0.025	27.194	0.003	0.003	0.000	0.000	0.000	0.000
103	F	150	LEU	0	0.045	0.016	20.900	0.006	0.006	0.000	0.000	0.000	0.000
104	F	151	LEU	0	-0.024	-0.023	24.343	0.007	0.007	0.000	0.000	0.000	0.000
105	F	152	GLU	-1	-0.862	-0.933	17.873	0.019	0.019	0.000	0.000	0.000	0.000
106	F	153	ASP	-1	-0.859	-0.942	17.243	-0.255	-0.255	0.000	0.000	0.000	0.000
107	F	154	GLY	0	0.065	0.027	14.487	0.015	0.015	0.000	0.000	0.000	0.000
108	F	155	GLY	0	0.004	-0.008	13.612	-0.079	-0.079	0.000	0.000	0.000	0.000
109	F	156	SER	0	0.071	0.052	14.567	0.059	0.059	0.000	0.000	0.000	0.000
110	F	157	ALA	0	-0.030	-0.033	16.910	0.047	0.047	0.000	0.000	0.000	0.000
111	F	158	LEU	0	0.043	0.027	19.383	0.034	0.034	0.000	0.000	0.000	0.000
112	F	159	ALA	0	0.056	0.035	20.409	0.026	0.026	0.000	0.000	0.000	0.000
113	F	160	ALA	0	-0.023	-0.008	20.546	0.025	0.025	0.000	0.000	0.000	0.000
114	F	161	ALA	0	-0.002	-0.011	22.497	0.026	0.026	0.000	0.000	0.000	0.000
115	F	162	LEU	0	0.033	0.024	25.073	0.018	0.018	0.000	0.000	0.000	0.000
116	F	163	THR	0	0.019	0.003	24.331	0.011	0.011	0.000	0.000	0.000	0.000
117	F	164	ALA	0	-0.019	-0.019	26.074	0.015	0.015	0.000	0.000	0.000	0.000
118	F	165	ALA	0	0.049	0.001	27.728	0.014	0.014	0.000	0.000	0.000	0.000
119	F	166	ALA	0	0.017	0.016	30.029	0.011	0.011	0.000	0.000	0.000	0.000
120	F	167	LEU	0	-0.026	-0.012	27.753	0.010	0.010	0.000	0.000	0.000	0.000
121	F	168	ALA	0	-0.019	-0.002	31.794	0.009	0.009	0.000	0.000	0.000	0.000
122	F	169	LEU	0	0.020	0.010	34.079	0.008	0.008	0.000	0.000	0.000	0.000
123	F	170	ALA	0	0.047	0.004	35.197	0.006	0.006	0.000	0.000	0.000	0.000
124	F	171	ASP	-1	-0.836	-0.901	35.085	-0.047	-0.047	0.000	0.000	0.000	0.000
125	F	172	ALA	0	0.001	0.002	37.115	0.006	0.006	0.000	0.000	0.000	0.000
126	F	173	GLY	0	-0.066	-0.012	39.633	0.003	0.003	0.000	0.000	0.000	0.000
127	F	174	VAL	0	-0.047	-0.024	39.289	0.002	0.002	0.000	0.000	0.000	0.000
128	F	175	GLU	-1	-0.786	-0.864	41.308	-0.064	-0.064	0.000	0.000	0.000	0.000
129	F	176	MET	0	-0.016	0.006	37.048	-0.003	-0.003	0.000	0.000	0.000	0.000
130	F	177	TYR	0	-0.036	-0.019	39.287	0.007	0.007	0.000	0.000	0.000	0.000
131	F	178	ASP	-1	-0.756	-0.881	34.390	-0.131	-0.131	0.000	0.000	0.000	0.000
132	F	179	LEU	0	-0.048	-0.033	31.712	0.003	0.003	0.000	0.000	0.000	0.000
133	F	180	VAL	0	0.035	0.007	28.737	-0.009	-0.009	0.000	0.000	0.000	0.000
134	F	181	VAL	0	-0.020	-0.007	24.953	0.003	0.003	0.000	0.000	0.000	0.000
135	F	182	GLY	0	0.031	0.013	24.151	-0.001	-0.001	0.000	0.000	0.000	0.000
136	F	183	CYS	0	-0.074	-0.032	19.001	0.004	0.004	0.000	0.000	0.000	0.000
137	F	184	GLY	0	0.049	0.029	17.040	0.019	0.019	0.000	0.000	0.000	0.000
138	F	185	LEU	0	-0.046	-0.034	15.920	-0.030	-0.030	0.000	0.000	0.000	0.000
139	F	186	SER	0	-0.014	0.006	12.691	0.003	0.003	0.000	0.000	0.000	0.000
140	F	187	LEU	0	0.033	0.033	13.504	-0.104	-0.104	0.000	0.000	0.000	0.000
141	F	188	ALA	0	0.039	0.015	8.501	-0.047	-0.047	0.000	0.000	0.000	0.000
142	F	189	PRO	0	0.007	0.009	8.049	0.138	0.138	0.000	0.000	0.000	0.000
143	F	190	GLY	0	-0.043	-0.015	10.487	0.039	0.039	0.000	0.000	0.000	0.000
144	F	191	PRO	0	-0.025	-0.021	11.184	0.119	0.119	0.000	0.000	0.000	0.000
145	F	192	ALA	0	0.007	0.008	14.295	0.109	0.109	0.000	0.000	0.000	0.000
146	F	193	PRO	0	0.019	0.011	14.618	-0.112	-0.112	0.000	0.000	0.000	0.000
147	F	194	THR	0	-0.032	-0.016	10.184	-0.016	-0.016	0.000	0.000	0.000	0.000
148	F	195	TRP	0	0.003	0.006	12.493	-0.148	-0.148	0.000	0.000	0.000	0.000
149	F	196	LEU	0	-0.028	-0.013	8.130	-0.140	-0.140	0.000	0.000	0.000	0.000
150	F	197	LEU	0	-0.002	0.013	12.742	0.114	0.114	0.000	0.000	0.000	0.000
151	F	198	ASP	-1	-0.783	-0.877	12.932	-0.644	-0.644	0.000	0.000	0.000	0.000
152	F	199	PRO	0	-0.016	0.041	10.758	-0.133	-0.133	0.000	0.000	0.000	0.000
153	F	200	THR	0	0.027	-0.039	8.897	0.310	0.310	0.000	0.000	0.000	0.000
154	F	201	ARG	1	0.838	0.911	10.486	-0.024	-0.024	0.000	0.000	0.000	0.000
155	F	202	LEU	0	-0.033	-0.032	6.560	0.063	0.063	0.000	0.000	0.000	0.000
156	F	203	GLU	-1	-0.768	-0.837	6.062	-2.314	-2.314	0.000	0.000	0.000	0.000
157	F	204	GLU	-1	-0.866	-0.949	7.774	-0.571	-0.571	0.000	0.000	0.000	0.000
158	F	205	GLU	-1	-0.861	-0.898	9.653	-0.183	-0.183	0.000	0.000	0.000	0.000
159	F	206	ARG	1	0.805	0.884	5.699	0.597	0.597	0.000	0.000	0.000	0.000
160	F	207	ALA	0	-0.014	0.007	10.106	-0.162	-0.162	0.000	0.000	0.000	0.000
161	F	208	ALA	0	0.020	0.015	12.166	0.090	0.090	0.000	0.000	0.000	0.000
162	F	209	ALA	0	0.017	-0.001	14.828	0.080	0.080	0.000	0.000	0.000	0.000
163	F	210	GLY	0	0.010	0.020	15.866	-0.083	-0.083	0.000	0.000	0.000	0.000
164	F	211	LEU	0	-0.001	-0.015	17.693	0.062	0.062	0.000	0.000	0.000	0.000
165	F	212	THR	0	-0.043	-0.025	18.428	-0.043	-0.043	0.000	0.000	0.000	0.000
166	F	213	VAL	0	-0.025	0.003	20.950	0.034	0.034	0.000	0.000	0.000	0.000
167	F	214	ALA	0	0.030	-0.002	23.763	-0.009	-0.009	0.000	0.000	0.000	0.000
168	F	215	LEU	0	-0.039	-0.017	26.562	0.006	0.006	0.000	0.000	0.000	0.000
169	F	216	MET	0	-0.031	0.001	28.972	-0.001	-0.001	0.000	0.000	0.000	0.000
170	F	217	PRO	0	-0.003	0.009	29.329	0.000	0.000	0.000	0.000	0.000	0.000
171	F	218	VAL	0	-0.024	-0.006	31.246	0.001	0.001	0.000	0.000	0.000	0.000
172	F	219	LEU	0	-0.019	-0.014	34.767	0.005	0.005	0.000	0.000	0.000	0.000
173	F	220	ASN	0	-0.046	-0.033	32.400	0.001	0.001	0.000	0.000	0.000	0.000
174	F	221	GLN	0	-0.004	0.010	33.338	0.001	0.001	0.000	0.000	0.000	0.000
175	F	222	VAL	0	0.005	-0.008	30.216	-0.006	-0.006	0.000	0.000	0.000	0.000
176	F	223	ALA	0	-0.023	0.004	29.870	0.010	0.010	0.000	0.000	0.000	0.000
177	F	224	GLY	0	0.048	0.009	29.330	0.012	0.012	0.000	0.000	0.000	0.000
178	F	225	LEU	0	-0.063	-0.033	26.271	-0.018	-0.018	0.000	0.000	0.000	0.000
179	F	226	LEU	0	0.020	0.009	24.305	0.014	0.014	0.000	0.000	0.000	0.000
180	F	227	GLY	0	0.053	0.011	22.224	-0.031	-0.031	0.000	0.000	0.000	0.000
181	F	228	SER	0	-0.046	0.006	20.868	0.026	0.026	0.000	0.000	0.000	0.000
182	F	229	GLY	0	-0.012	-0.007	21.547	-0.034	-0.034	0.000	0.000	0.000	0.000
183	F	230	GLU	-1	-0.913	-0.967	17.621	-0.469	-0.469	0.000	0.000	0.000	0.000
184	F	231	GLY	0	0.040	0.024	18.948	0.012	0.012	0.000	0.000	0.000	0.000
185	F	232	GLY	0	-0.024	-0.018	19.987	-0.026	-0.026	0.000	0.000	0.000	0.000
186	F	233	LEU	0	-0.013	0.007	23.028	0.021	0.021	0.000	0.000	0.000	0.000
187	F	234	THR	0	0.033	-0.005	26.078	-0.022	-0.022	0.000	0.000	0.000	0.000
188	F	235	GLU	-1	-0.874	-0.948	27.637	-0.229	-0.229	0.000	0.000	0.000	0.000
189	F	236	SER	0	-0.038	-0.017	22.208	-0.013	-0.013	0.000	0.000	0.000	0.000
190	F	237	TRP	0	0.035	0.016	19.602	-0.039	-0.039	0.000	0.000	0.000	0.000
191	F	238	ALA	0	-0.001	-0.005	24.036	-0.005	-0.005	0.000	0.000	0.000	0.000
192	F	239	GLU	-1	-0.897	-0.958	18.288	-0.607	-0.607	0.000	0.000	0.000	0.000
193	F	240	ALA	0	0.088	0.036	20.357	0.000	0.000	0.000	0.000	0.000	0.000
194	F	241	VAL	0	-0.038	-0.017	21.461	0.017	0.017	0.000	0.000	0.000	0.000
195	F	242	ARG	1	0.910	0.950	24.359	0.299	0.299	0.000	0.000	0.000	0.000
196	F	243	LEU	0	0.006	0.010	16.965	0.019	0.019	0.000	0.000	0.000	0.000
197	F	244	GLY	0	0.048	0.014	21.358	-0.008	-0.008	0.000	0.000	0.000	0.000
198	F	245	LEU	0	-0.009	-0.015	22.837	0.020	0.020	0.000	0.000	0.000	0.000
199	F	246	GLU	-1	-0.840	-0.891	19.348	-0.389	-0.389	0.000	0.000	0.000	0.000
200	F	247	GLY	0	0.065	0.027	21.022	0.021	0.021	0.000	0.000	0.000	0.000
201	F	248	CYS	0	-0.026	0.001	21.642	0.020	0.020	0.000	0.000	0.000	0.000
202	F	249	GLN	0	0.015	-0.014	25.058	0.034	0.034	0.000	0.000	0.000	0.000
203	F	250	ARG	1	0.760	0.866	16.542	0.426	0.426	0.000	0.000	0.000	0.000
204	F	251	LEU	0	-0.001	-0.010	20.305	0.019	0.019	0.000	0.000	0.000	0.000
205	F	252	TYR	0	0.013	0.011	24.377	0.020	0.020	0.000	0.000	0.000	0.000
206	F	253	PRO	0	-0.008	0.001	26.791	0.016	0.016	0.000	0.000	0.000	0.000
207	F	254	VAL	0	0.050	0.023	23.352	0.014	0.014	0.000	0.000	0.000	0.000
208	F	255	LEU	0	0.007	0.014	25.825	0.016	0.016	0.000	0.000	0.000	0.000
209	F	256	GLN	0	0.079	0.047	27.902	0.016	0.016	0.000	0.000	0.000	0.000
210	F	257	GLN	0	-0.019	-0.014	28.794	0.005	0.005	0.000	0.000	0.000	0.000
211	F	258	SER	0	-0.108	-0.062	27.875	0.010	0.010	0.000	0.000	0.000	0.000
212	F	259	LEU	0	0.033	0.024	30.023	0.009	0.009	0.000	0.000	0.000	0.000
213	F	260	VAL	0	0.035	0.008	33.057	0.009	0.009	0.000	0.000	0.000	0.000
214	F	261	ARG	1	0.900	0.957	27.960	0.048	0.048	0.000	0.000	0.000	0.000
215	F	262	ALA	0	-0.004	0.005	33.607	0.007	0.007	0.000	0.000	0.000	0.000
216	F	263	ALA	0	0.052	0.022	35.367	0.005	0.005	0.000	0.000	0.000	0.000
217	F	264	ARG	1	0.957	0.981	37.906	0.046	0.046	0.000	0.000	0.000	0.000
218	F	265	ARG	1	0.901	0.952	35.589	0.021	0.021	0.000	0.000	0.000	0.000
219	F	266	ARG	1	0.859	0.909	37.983	0.046	0.046	0.000	0.000	0.000	0.000
220	F	267	GLY	0	0.016	0.011	41.275	0.002	0.002	0.000	0.000	0.000	0.000
221	F	268	ALA	0	-0.023	-0.024	42.599	0.002	0.002	0.000	0.000	0.000	0.000
222	F	269	ALA	0	-0.048	-0.018	43.084	0.002	0.002	0.000	0.000	0.000	0.000
223	F	270	ALA	0	-0.043	0.001	44.983	0.001	0.001	0.000	0.000	0.000	0.000

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