FMO DATABASE

FMODB ID: R9448

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2383536.733023
FMO2-HF: Nuclear repulsion	2301793.363461
FMO2-HF: Total energy	-81743.369562
FMO2-MP2: Total energy	-81982.688464

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.
0.524	1.733	-0.018	-0.605	-0.586	-0.001

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 : 0.000 / q_NPA : -0.010

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	0.880	0.936	3.820	1.948	3.157	-0.018	-0.605	-0.586	-0.001
4	F	32	ASP	-1	-0.806	-0.910	7.247	-0.555	-0.555	0.000	0.000	0.000	0.000
5	F	33	PRO	0	-0.010	0.012	10.615	-0.153	-0.153	0.000	0.000	0.000	0.000
6	F	34	THR	0	0.078	0.012	13.044	0.035	0.035	0.000	0.000	0.000	0.000
7	F	35	ARG	1	0.793	0.927	8.569	1.326	1.326	0.000	0.000	0.000	0.000
8	F	36	LEU	0	-0.004	-0.001	13.459	-0.053	-0.053	0.000	0.000	0.000	0.000
9	F	37	ARG	1	0.833	0.920	11.765	0.626	0.626	0.000	0.000	0.000	0.000
10	F	38	PRO	0	0.014	0.007	13.989	0.046	0.046	0.000	0.000	0.000	0.000
11	F	39	VAL	0	0.062	0.021	17.028	-0.008	-0.008	0.000	0.000	0.000	0.000
12	F	40	TYR	0	-0.041	-0.013	20.225	0.036	0.036	0.000	0.000	0.000	0.000
13	F	41	ALA	0	0.056	0.012	22.632	-0.007	-0.007	0.000	0.000	0.000	0.000
14	F	42	ARG	1	0.932	0.963	25.903	0.132	0.132	0.000	0.000	0.000	0.000
15	F	43	ALA	0	0.039	0.026	29.272	-0.003	-0.003	0.000	0.000	0.000	0.000
16	F	44	GLY	0	0.081	0.012	31.826	0.006	0.006	0.000	0.000	0.000	0.000
17	F	45	LEU	0	-0.117	-0.086	30.765	0.006	0.006	0.000	0.000	0.000	0.000
18	F	46	LEU	0	-0.041	-0.014	32.848	0.005	0.005	0.000	0.000	0.000	0.000
19	F	47	SER	0	0.073	0.042	35.885	0.000	0.000	0.000	0.000	0.000	0.000
20	F	48	GLN	0	0.016	0.007	39.068	0.003	0.003	0.000	0.000	0.000	0.000
21	F	49	ALA	0	-0.026	-0.007	37.531	0.004	0.004	0.000	0.000	0.000	0.000
22	F	50	LYS	1	0.861	0.925	39.647	0.079	0.079	0.000	0.000	0.000	0.000
23	F	51	GLY	0	0.081	0.039	37.806	0.002	0.002	0.000	0.000	0.000	0.000
24	F	52	SER	0	-0.188	-0.051	34.075	-0.002	-0.002	0.000	0.000	0.000	0.000
25	F	53	ALA	0	0.038	0.018	29.980	0.000	0.000	0.000	0.000	0.000	0.000
26	F	54	TYR	0	-0.052	-0.031	23.834	0.004	0.004	0.000	0.000	0.000	0.000
27	F	55	LEU	0	-0.014	-0.003	22.693	-0.002	-0.002	0.000	0.000	0.000	0.000
28	F	56	GLU	-1	-0.876	-0.949	20.248	-0.252	-0.252	0.000	0.000	0.000	0.000
29	F	57	ALA	0	0.003	-0.009	16.800	-0.004	-0.004	0.000	0.000	0.000	0.000
30	F	58	GLY	0	-0.031	-0.011	14.430	-0.065	-0.065	0.000	0.000	0.000	0.000
31	F	59	GLY	0	0.025	0.002	13.894	-0.059	-0.059	0.000	0.000	0.000	0.000
32	F	60	THR	0	-0.045	0.038	15.990	0.012	0.012	0.000	0.000	0.000	0.000
33	F	61	LYS	1	0.800	0.920	18.490	0.308	0.308	0.000	0.000	0.000	0.000
34	F	62	VAL	0	0.038	0.031	22.658	0.007	0.007	0.000	0.000	0.000	0.000
35	F	63	LEU	0	-0.043	-0.018	25.284	0.006	0.006	0.000	0.000	0.000	0.000
36	F	64	CYS	0	-0.021	0.078	28.966	-0.004	-0.004	0.000	0.000	0.000	0.000
37	F	65	ALA	0	0.009	0.006	31.849	0.005	0.005	0.000	0.000	0.000	0.000
38	F	66	VAL	0	0.033	0.043	35.509	0.000	0.000	0.000	0.000	0.000	0.000
39	F	67	SER	0	-0.061	-0.054	37.885	0.005	0.005	0.000	0.000	0.000	0.000
40	F	68	GLY	0	0.025	-0.003	41.541	0.000	0.000	0.000	0.000	0.000	0.000
41	F	69	PRO	0	0.016	0.032	44.263	-0.001	-0.001	0.000	0.000	0.000	0.000
42	F	70	ARG	1	0.959	0.971	44.768	0.070	0.070	0.000	0.000	0.000	0.000
43	F	71	GLN	0	0.053	0.029	48.572	-0.002	-0.002	0.000	0.000	0.000	0.000
44	F	72	ALA	0	-0.012	0.004	48.215	0.001	0.001	0.000	0.000	0.000	0.000
45	F	92	LEU	0	0.037	0.007	51.991	0.000	0.000	0.000	0.000	0.000	0.000
46	F	93	ARG	1	0.892	0.937	49.350	0.053	0.053	0.000	0.000	0.000	0.000
47	F	94	GLY	0	0.007	0.015	47.931	-0.001	-0.001	0.000	0.000	0.000	0.000
48	F	95	ARG	1	0.973	0.978	41.059	0.079	0.079	0.000	0.000	0.000	0.000
49	F	96	LEU	0	-0.052	0.001	37.235	0.003	0.003	0.000	0.000	0.000	0.000
50	F	97	LEU	0	0.001	0.027	38.685	0.001	0.001	0.000	0.000	0.000	0.000
51	F	98	CYS	0	-0.036	-0.010	34.103	-0.003	-0.003	0.000	0.000	0.000	0.000
52	F	99	ASP	-1	-0.910	-0.963	33.593	-0.112	-0.112	0.000	0.000	0.000	0.000
53	F	100	PHE	0	0.029	0.025	24.748	-0.011	-0.011	0.000	0.000	0.000	0.000
54	F	101	ARG	1	0.984	0.981	29.207	0.125	0.125	0.000	0.000	0.000	0.000
55	F	102	ARG	1	0.959	0.989	21.422	0.217	0.217	0.000	0.000	0.000	0.000
56	F	103	ALA	0	-0.013	0.000	25.136	0.012	0.012	0.000	0.000	0.000	0.000
57	F	104	PRO	0	-0.021	-0.006	25.719	-0.007	-0.007	0.000	0.000	0.000	0.000
58	F	105	PHE	0	-0.012	-0.032	24.866	0.010	0.010	0.000	0.000	0.000	0.000
59	F	106	ALA	0	0.028	0.033	21.909	-0.008	-0.008	0.000	0.000	0.000	0.000
60	F	107	GLY	0	-0.031	-0.024	18.602	-0.021	-0.021	0.000	0.000	0.000	0.000
61	F	108	ARG	1	0.946	0.986	16.028	0.282	0.282	0.000	0.000	0.000	0.000
62	F	109	ARG	1	0.950	0.976	19.807	0.123	0.123	0.000	0.000	0.000	0.000
63	F	110	ARG	1	0.965	0.981	22.582	0.086	0.086	0.000	0.000	0.000	0.000
64	F	111	ARG	1	0.983	1.006	23.088	0.182	0.182	0.000	0.000	0.000	0.000
65	F	112	ALA	0	0.018	-0.009	27.324	-0.003	-0.003	0.000	0.000	0.000	0.000
66	F	113	PRO	0	-0.011	0.011	30.804	-0.001	-0.001	0.000	0.000	0.000	0.000
67	F	114	PRO	0	0.025	0.006	31.306	-0.007	-0.007	0.000	0.000	0.000	0.000
68	F	115	GLY	0	0.058	0.012	30.040	0.005	0.005	0.000	0.000	0.000	0.000
69	F	116	GLY	0	0.009	0.013	30.931	-0.005	-0.005	0.000	0.000	0.000	0.000
70	F	117	CYS	0	-0.022	-0.013	29.245	0.001	0.001	0.000	0.000	0.000	0.000
71	F	118	GLU	-1	-0.908	-0.960	25.285	-0.168	-0.168	0.000	0.000	0.000	0.000
72	F	119	GLU	-1	-0.869	-0.959	27.730	-0.156	-0.156	0.000	0.000	0.000	0.000
73	F	120	ARG	1	0.873	0.978	29.724	0.093	0.093	0.000	0.000	0.000	0.000
74	F	121	GLU	-1	-0.907	-0.952	27.190	-0.150	-0.150	0.000	0.000	0.000	0.000
75	F	122	LEU	0	-0.002	0.004	24.422	-0.006	-0.006	0.000	0.000	0.000	0.000
76	F	123	ALA	0	-0.010	-0.029	28.087	-0.004	-0.004	0.000	0.000	0.000	0.000
77	F	124	LEU	0	-0.053	-0.004	31.209	0.003	0.003	0.000	0.000	0.000	0.000
78	F	125	ALA	0	0.099	0.061	28.883	0.002	0.002	0.000	0.000	0.000	0.000
79	F	126	LEU	0	-0.024	-0.006	28.141	-0.001	-0.001	0.000	0.000	0.000	0.000
80	F	127	GLN	0	0.029	-0.031	30.308	0.006	0.006	0.000	0.000	0.000	0.000
81	F	128	GLU	-1	-0.819	-0.952	33.025	-0.111	-0.111	0.000	0.000	0.000	0.000
82	F	129	ALA	0	-0.116	-0.043	29.914	0.001	0.001	0.000	0.000	0.000	0.000
83	F	130	LEU	0	-0.071	-0.071	29.715	0.002	0.002	0.000	0.000	0.000	0.000
84	F	131	GLU	-1	-0.910	-0.951	33.254	-0.092	-0.092	0.000	0.000	0.000	0.000
85	F	132	PRO	0	-0.059	-0.013	35.074	0.007	0.007	0.000	0.000	0.000	0.000
86	F	133	ALA	0	0.014	0.008	34.821	0.004	0.004	0.000	0.000	0.000	0.000
87	F	134	VAL	0	0.044	-0.005	36.866	0.003	0.003	0.000	0.000	0.000	0.000
88	F	135	ARG	1	0.898	0.993	39.963	0.067	0.067	0.000	0.000	0.000	0.000
89	F	136	LEU	0	0.081	0.019	42.828	0.000	0.000	0.000	0.000	0.000	0.000
90	F	137	GLY	0	-0.061	-0.038	45.808	0.003	0.003	0.000	0.000	0.000	0.000
91	F	138	ARG	1	0.893	0.964	47.250	0.064	0.064	0.000	0.000	0.000	0.000
92	F	139	TYR	0	0.038	0.006	44.974	0.001	0.001	0.000	0.000	0.000	0.000
93	F	140	PRO	0	0.023	0.026	48.929	-0.001	-0.001	0.000	0.000	0.000	0.000
94	F	141	ARG	1	0.912	0.933	51.354	0.046	0.046	0.000	0.000	0.000	0.000
95	F	142	ALA	0	-0.013	0.001	48.509	0.001	0.001	0.000	0.000	0.000	0.000
96	F	143	GLN	0	0.001	0.001	43.559	-0.001	-0.001	0.000	0.000	0.000	0.000
97	F	144	LEU	0	-0.009	0.011	39.033	0.002	0.002	0.000	0.000	0.000	0.000
98	F	145	GLU	-1	-0.937	-0.982	38.564	-0.090	-0.090	0.000	0.000	0.000	0.000
99	F	146	VAL	0	-0.002	0.010	33.710	0.000	0.000	0.000	0.000	0.000	0.000
100	F	147	SER	0	0.008	-0.009	34.343	-0.002	-0.002	0.000	0.000	0.000	0.000
101	F	148	ALA	0	0.049	0.008	29.064	-0.003	-0.003	0.000	0.000	0.000	0.000
102	F	149	LEU	0	-0.038	0.004	27.082	0.002	0.002	0.000	0.000	0.000	0.000
103	F	150	LEU	0	-0.010	0.006	20.761	-0.004	-0.004	0.000	0.000	0.000	0.000
104	F	151	LEU	0	-0.011	-0.036	24.050	0.007	0.007	0.000	0.000	0.000	0.000
105	F	152	GLU	-1	-0.850	-0.931	17.423	-0.322	-0.322	0.000	0.000	0.000	0.000
106	F	153	ASP	-1	-0.810	-0.954	17.114	-0.397	-0.397	0.000	0.000	0.000	0.000
107	F	154	GLY	0	-0.011	-0.032	14.747	-0.040	-0.040	0.000	0.000	0.000	0.000
108	F	155	GLY	0	-0.006	-0.012	13.389	-0.052	-0.052	0.000	0.000	0.000	0.000
109	F	156	SER	0	0.150	0.091	14.261	0.069	0.069	0.000	0.000	0.000	0.000
110	F	157	ALA	0	-0.095	-0.055	16.915	0.054	0.054	0.000	0.000	0.000	0.000
111	F	158	LEU	0	0.092	0.056	19.487	0.038	0.038	0.000	0.000	0.000	0.000
112	F	159	ALA	0	0.071	0.020	20.635	0.033	0.033	0.000	0.000	0.000	0.000
113	F	160	ALA	0	-0.044	-0.008	20.444	0.023	0.023	0.000	0.000	0.000	0.000
114	F	161	ALA	0	0.078	0.007	22.339	0.030	0.030	0.000	0.000	0.000	0.000
115	F	162	LEU	0	-0.062	-0.028	24.431	0.014	0.014	0.000	0.000	0.000	0.000
116	F	163	THR	0	-0.035	0.001	24.177	0.012	0.012	0.000	0.000	0.000	0.000
117	F	164	ALA	0	-0.043	-0.024	25.979	0.015	0.015	0.000	0.000	0.000	0.000
118	F	165	ALA	0	0.130	-0.051	27.588	0.014	0.014	0.000	0.000	0.000	0.000
119	F	166	ALA	0	0.034	-0.003	30.025	0.012	0.012	0.000	0.000	0.000	0.000
120	F	167	LEU	0	-0.072	-0.014	28.380	0.011	0.011	0.000	0.000	0.000	0.000
121	F	168	ALA	0	0.007	-0.006	32.202	0.009	0.009	0.000	0.000	0.000	0.000
122	F	169	LEU	0	0.047	0.051	33.814	0.010	0.010	0.000	0.000	0.000	0.000
123	F	170	ALA	0	0.058	0.005	35.993	0.007	0.007	0.000	0.000	0.000	0.000
124	F	171	ASP	-1	-0.899	-0.921	34.858	-0.105	-0.105	0.000	0.000	0.000	0.000
125	F	172	ALA	0	-0.018	-0.026	36.908	0.006	0.006	0.000	0.000	0.000	0.000
126	F	173	GLY	0	-0.118	-0.035	39.393	0.005	0.005	0.000	0.000	0.000	0.000
127	F	174	VAL	0	-0.061	-0.048	39.035	0.005	0.005	0.000	0.000	0.000	0.000
128	F	175	GLU	-1	-0.907	-0.975	41.769	-0.073	-0.073	0.000	0.000	0.000	0.000
129	F	176	MET	0	-0.034	0.039	37.456	-0.002	-0.002	0.000	0.000	0.000	0.000
130	F	177	TYR	0	-0.083	-0.035	39.029	0.006	0.006	0.000	0.000	0.000	0.000
131	F	178	ASP	-1	-0.724	-0.861	33.967	-0.122	-0.122	0.000	0.000	0.000	0.000
132	F	179	LEU	0	-0.091	-0.061	31.756	-0.001	-0.001	0.000	0.000	0.000	0.000
133	F	180	VAL	0	0.086	0.037	29.124	-0.002	-0.002	0.000	0.000	0.000	0.000
134	F	181	VAL	0	-0.060	-0.029	24.848	-0.007	-0.007	0.000	0.000	0.000	0.000
135	F	182	GLY	0	0.045	0.027	24.216	0.006	0.006	0.000	0.000	0.000	0.000
136	F	183	CYS	0	-0.095	-0.048	19.381	-0.005	-0.005	0.000	0.000	0.000	0.000
137	F	184	GLY	0	0.109	0.044	16.554	0.020	0.020	0.000	0.000	0.000	0.000
138	F	185	LEU	0	-0.078	0.004	15.586	-0.033	-0.033	0.000	0.000	0.000	0.000
139	F	186	SER	0	-0.004	0.023	11.616	0.035	0.035	0.000	0.000	0.000	0.000
140	F	187	LEU	0	0.060	0.053	13.455	-0.033	-0.033	0.000	0.000	0.000	0.000
141	F	188	ALA	0	0.013	0.003	8.802	-0.018	-0.018	0.000	0.000	0.000	0.000
142	F	189	PRO	0	0.011	0.007	7.503	0.102	0.102	0.000	0.000	0.000	0.000
143	F	190	GLY	0	-0.050	-0.035	10.036	0.121	0.121	0.000	0.000	0.000	0.000
144	F	191	PRO	0	0.002	0.024	11.319	-0.013	-0.013	0.000	0.000	0.000	0.000
145	F	192	ALA	0	0.019	0.005	14.644	-0.031	-0.031	0.000	0.000	0.000	0.000
146	F	193	PRO	0	0.024	-0.007	15.014	-0.017	-0.017	0.000	0.000	0.000	0.000
147	F	194	THR	0	-0.018	0.022	10.104	0.022	0.022	0.000	0.000	0.000	0.000
148	F	195	TRP	0	0.035	0.000	12.939	-0.045	-0.045	0.000	0.000	0.000	0.000
149	F	196	LEU	0	-0.016	-0.026	7.820	-0.064	-0.064	0.000	0.000	0.000	0.000
150	F	197	LEU	0	-0.005	0.016	12.417	0.082	0.082	0.000	0.000	0.000	0.000
151	F	198	ASP	-1	-0.899	-0.972	13.577	-0.664	-0.664	0.000	0.000	0.000	0.000
152	F	199	PRO	0	-0.025	0.005	10.568	-0.151	-0.151	0.000	0.000	0.000	0.000
153	F	200	THR	0	-0.017	-0.045	7.914	0.282	0.282	0.000	0.000	0.000	0.000
154	F	201	ARG	1	0.903	0.967	10.435	0.524	0.524	0.000	0.000	0.000	0.000
155	F	202	LEU	0	-0.042	-0.044	7.242	0.080	0.080	0.000	0.000	0.000	0.000
156	F	203	GLU	-1	-0.905	-0.933	5.648	-2.736	-2.736	0.000	0.000	0.000	0.000
157	F	204	GLU	-1	-0.908	-0.971	7.961	-0.436	-0.436	0.000	0.000	0.000	0.000
158	F	205	GLU	-1	-0.938	-0.960	9.805	-0.513	-0.513	0.000	0.000	0.000	0.000
159	F	206	ARG	1	0.880	0.936	4.873	0.609	0.609	0.000	0.000	0.000	0.000
160	F	207	ALA	0	-0.043	-0.010	10.354	0.020	0.020	0.000	0.000	0.000	0.000
161	F	208	ALA	0	0.010	0.031	12.314	0.063	0.063	0.000	0.000	0.000	0.000
162	F	209	ALA	0	0.044	-0.016	14.485	0.044	0.044	0.000	0.000	0.000	0.000
163	F	210	GLY	0	-0.002	0.018	15.869	-0.063	-0.063	0.000	0.000	0.000	0.000
164	F	211	LEU	0	0.020	0.002	17.888	0.045	0.045	0.000	0.000	0.000	0.000
165	F	212	THR	0	-0.065	-0.033	18.567	-0.044	-0.044	0.000	0.000	0.000	0.000
166	F	213	VAL	0	-0.005	0.029	21.005	0.031	0.031	0.000	0.000	0.000	0.000
167	F	214	ALA	0	0.001	-0.014	23.592	-0.018	-0.018	0.000	0.000	0.000	0.000
168	F	215	LEU	0	-0.047	-0.040	26.260	0.014	0.014	0.000	0.000	0.000	0.000
169	F	216	MET	0	-0.081	-0.021	29.048	-0.011	-0.011	0.000	0.000	0.000	0.000
170	F	217	PRO	0	-0.023	0.008	29.356	0.002	0.002	0.000	0.000	0.000	0.000
171	F	218	VAL	0	0.014	-0.004	31.087	0.006	0.006	0.000	0.000	0.000	0.000
172	F	219	LEU	0	0.002	0.026	34.509	0.007	0.007	0.000	0.000	0.000	0.000
173	F	220	ASN	0	-0.099	-0.082	32.207	0.003	0.003	0.000	0.000	0.000	0.000
174	F	221	GLN	0	0.001	0.010	32.981	0.006	0.006	0.000	0.000	0.000	0.000
175	F	222	VAL	0	0.045	0.011	30.331	-0.010	-0.010	0.000	0.000	0.000	0.000
176	F	223	ALA	0	-0.014	0.028	29.002	0.005	0.005	0.000	0.000	0.000	0.000
177	F	224	GLY	0	0.062	0.023	28.707	0.010	0.010	0.000	0.000	0.000	0.000
178	F	225	LEU	0	-0.039	-0.042	26.055	-0.019	-0.019	0.000	0.000	0.000	0.000
179	F	226	LEU	0	0.009	-0.002	24.875	0.014	0.014	0.000	0.000	0.000	0.000
180	F	227	GLY	0	0.051	0.016	22.328	-0.027	-0.027	0.000	0.000	0.000	0.000
181	F	228	SER	0	-0.081	-0.036	21.339	0.019	0.019	0.000	0.000	0.000	0.000
182	F	229	GLY	0	-0.017	-0.008	21.560	-0.013	-0.013	0.000	0.000	0.000	0.000
183	F	230	GLU	-1	-0.906	-0.949	17.037	-0.206	-0.206	0.000	0.000	0.000	0.000
184	F	231	GLY	0	0.035	0.018	19.344	0.020	0.020	0.000	0.000	0.000	0.000
185	F	232	GLY	0	0.027	0.012	20.391	-0.014	-0.014	0.000	0.000	0.000	0.000
186	F	233	LEU	0	-0.087	-0.032	22.790	0.005	0.005	0.000	0.000	0.000	0.000
187	F	234	THR	0	0.059	0.004	25.956	-0.011	-0.011	0.000	0.000	0.000	0.000
188	F	235	GLU	-1	-0.846	-0.933	27.813	-0.097	-0.097	0.000	0.000	0.000	0.000
189	F	236	SER	0	-0.068	-0.037	21.881	-0.008	-0.008	0.000	0.000	0.000	0.000
190	F	237	TRP	0	0.104	0.079	19.615	-0.020	-0.020	0.000	0.000	0.000	0.000
191	F	238	ALA	0	-0.081	-0.052	23.276	-0.018	-0.018	0.000	0.000	0.000	0.000
192	F	239	GLU	-1	-0.862	-0.951	18.573	-0.301	-0.301	0.000	0.000	0.000	0.000
193	F	240	ALA	0	0.078	0.008	19.638	-0.017	-0.017	0.000	0.000	0.000	0.000
194	F	241	VAL	0	-0.031	-0.017	20.877	0.000	0.000	0.000	0.000	0.000	0.000
195	F	242	ARG	1	0.881	0.936	24.081	0.144	0.144	0.000	0.000	0.000	0.000
196	F	243	LEU	0	-0.049	0.013	16.822	0.005	0.005	0.000	0.000	0.000	0.000
197	F	244	GLY	0	0.068	0.028	20.782	-0.027	-0.027	0.000	0.000	0.000	0.000
198	F	245	LEU	0	-0.029	-0.038	23.098	-0.002	-0.002	0.000	0.000	0.000	0.000
199	F	246	GLU	-1	-0.855	-0.932	19.494	-0.316	-0.316	0.000	0.000	0.000	0.000
200	F	247	GLY	0	0.047	0.012	21.296	0.003	0.003	0.000	0.000	0.000	0.000
201	F	248	CYS	0	0.003	0.025	22.011	0.005	0.005	0.000	0.000	0.000	0.000
202	F	249	GLN	0	0.075	0.027	25.414	0.013	0.013	0.000	0.000	0.000	0.000
203	F	250	ARG	1	0.905	0.963	16.584	0.381	0.381	0.000	0.000	0.000	0.000
204	F	251	LEU	0	-0.009	-0.030	20.326	0.006	0.006	0.000	0.000	0.000	0.000
205	F	252	TYR	0	0.033	-0.011	24.258	0.012	0.012	0.000	0.000	0.000	0.000
206	F	253	PRO	0	-0.023	-0.009	26.521	0.012	0.012	0.000	0.000	0.000	0.000
207	F	254	VAL	0	0.050	-0.007	23.303	0.006	0.006	0.000	0.000	0.000	0.000
208	F	255	LEU	0	-0.079	0.021	26.394	0.002	0.002	0.000	0.000	0.000	0.000
209	F	256	GLN	0	0.036	0.020	27.861	0.012	0.012	0.000	0.000	0.000	0.000
210	F	257	GLN	0	-0.056	-0.022	28.128	0.002	0.002	0.000	0.000	0.000	0.000
211	F	258	SER	0	-0.076	-0.036	28.223	0.008	0.008	0.000	0.000	0.000	0.000
212	F	259	LEU	0	0.078	0.048	30.343	0.005	0.005	0.000	0.000	0.000	0.000
213	F	260	VAL	0	0.055	0.019	33.309	0.008	0.008	0.000	0.000	0.000	0.000
214	F	261	ARG	1	0.937	0.979	28.737	0.129	0.129	0.000	0.000	0.000	0.000
215	F	262	ALA	0	0.023	0.016	34.096	0.007	0.007	0.000	0.000	0.000	0.000
216	F	263	ALA	0	0.060	0.027	35.752	0.007	0.007	0.000	0.000	0.000	0.000
217	F	264	ARG	1	0.941	0.990	37.457	0.088	0.088	0.000	0.000	0.000	0.000
218	F	265	ARG	1	0.897	0.934	34.748	0.092	0.092	0.000	0.000	0.000	0.000
219	F	266	ARG	1	0.964	0.990	38.632	0.091	0.091	0.000	0.000	0.000	0.000
220	F	267	GLY	0	0.016	-0.008	41.359	0.004	0.004	0.000	0.000	0.000	0.000
221	F	268	ALA	0	-0.101	-0.047	42.424	0.003	0.003	0.000	0.000	0.000	0.000
222	F	269	ALA	0	-0.064	-0.018	42.922	0.002	0.002	0.000	0.000	0.000	0.000
223	F	270	ALA	0	-0.005	0.010	44.703	0.004	0.004	0.000	0.000	0.000	0.000

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