FMO DATABASE

FMODB ID: 4LK5N

Calculation Name: 2IFT-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2IFT

Chain ID: A

ChEMBL ID:

UniProt ID: P44869

Base Structure: X-ray

Registration Date: 2025-07-08

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	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	335
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1965796.132502
FMO2-HF: Nuclear repulsion	1895729.040633
FMO2-HF: Total energy	-70067.091869
FMO2-MP2: Total energy	-70273.580513

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(A:11:GLY)

Summations of interaction energy for fragment #1(A: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.
-0.8	4.322	1.384	-3.143	-3.364	-0.009

Interaction energy analysis for fragmet #1(A:11:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.061 / q_NPA : 0.026

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	A	12	GLU	-1	-0.865	-0.778	3.523	-2.685	-2.044	0.017	-0.215	-0.443	0.000
4	A	13	VAL	0	0.061	-0.125	3.804	-0.069	1.947	-0.019	-1.157	-0.841	0.004
5	A	13	VAL	0	-0.069	0.130	5.893	0.092	0.092	0.000	0.000	0.000	0.000
6	A	14	ARG	0	0.148	-0.071	7.139	-0.113	-0.113	0.000	0.000	0.000	0.000
7	A	14	ARG	1	0.743	1.011	9.177	0.773	0.773	0.000	0.000	0.000	0.000
8	A	15	ILE	0	0.110	-0.097	10.032	0.136	0.136	0.000	0.000	0.000	0.000
9	A	15	ILE	0	-0.125	0.128	12.399	-0.010	-0.010	0.000	0.000	0.000	0.000
10	A	16	ILE	0	0.023	-0.088	13.457	-0.015	-0.015	0.000	0.000	0.000	0.000
11	A	16	ILE	0	-0.072	0.114	13.097	0.010	0.010	0.000	0.000	0.000	0.000
12	A	17	ALA	0	0.172	-0.115	15.813	0.026	0.026	0.000	0.000	0.000	0.000
13	A	17	ALA	0	-0.095	0.110	19.806	0.011	0.011	0.000	0.000	0.000	0.000
14	A	18	GLY	0	0.066	-0.055	18.661	-0.037	-0.037	0.000	0.000	0.000	0.000
15	A	19	LEU	0	0.049	-0.035	20.903	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	19	LEU	0	-0.054	0.132	21.633	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	20	TRP	0	0.048	-0.075	17.231	0.008	0.008	0.000	0.000	0.000	0.000
18	A	20	TRP	0	-0.089	0.076	16.390	-0.041	-0.041	0.000	0.000	0.000	0.000
19	A	21	ARG	0	0.141	-0.111	16.004	-0.117	-0.117	0.000	0.000	0.000	0.000
20	A	21	ARG	1	0.763	1.064	17.937	0.354	0.354	0.000	0.000	0.000	0.000
21	A	22	GLY	0	-0.037	-0.145	14.842	0.035	0.035	0.000	0.000	0.000	0.000
22	A	23	ARG	0	0.124	0.012	13.330	-0.097	-0.097	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.904	1.091	12.343	0.844	0.844	0.000	0.000	0.000	0.000
24	A	24	LYS	0	0.003	-0.104	9.158	0.125	0.125	0.000	0.000	0.000	0.000
25	A	24	LYS	1	0.768	0.989	7.823	1.844	1.844	0.000	0.000	0.000	0.000
26	A	25	LEU	0	0.007	-0.143	8.117	0.122	0.122	0.000	0.000	0.000	0.000
27	A	25	LEU	0	-0.044	0.130	8.703	0.046	0.046	0.000	0.000	0.000	0.000
28	A	26	PRO	0	0.046	-0.071	5.062	-0.806	-0.806	0.000	0.000	0.000	0.000
29	A	27	VAL	0	0.022	0.009	3.660	1.618	1.889	0.000	-0.098	-0.172	0.000
30	A	27	VAL	0	-0.047	0.109	2.516	-0.001	0.080	0.587	-0.240	-0.429	0.000
31	A	28	LEU	0	-0.036	-0.113	2.397	-3.587	-1.474	0.799	-1.433	-1.479	-0.013
32	A	28	LEU	0	0.095	0.051	5.555	0.001	0.001	0.000	0.000	0.000	0.000
33	A	38	ASP	0	0.140	0.023	16.888	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	38	ASP	-1	-0.841	-0.786	17.459	0.034	0.034	0.000	0.000	0.000	0.000
35	A	39	ARG	0	0.086	-0.056	18.370	-0.031	-0.031	0.000	0.000	0.000	0.000
36	A	39	ARG	1	0.756	0.959	20.194	-0.029	-0.029	0.000	0.000	0.000	0.000
37	A	40	VAL	0	0.058	-0.126	22.088	-0.017	-0.017	0.000	0.000	0.000	0.000
38	A	40	VAL	0	-0.013	0.135	22.091	0.001	0.001	0.000	0.000	0.000	0.000
39	A	41	LYS	0	0.136	-0.063	19.085	0.000	0.000	0.000	0.000	0.000	0.000
40	A	41	LYS	1	0.786	1.033	14.828	0.059	0.059	0.000	0.000	0.000	0.000
41	A	42	GLU	0	0.153	-0.067	20.581	-0.017	-0.017	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.942	-0.795	19.557	-0.197	-0.197	0.000	0.000	0.000	0.000
43	A	43	THR	0	0.027	-0.073	22.312	-0.011	-0.011	0.000	0.000	0.000	0.000
44	A	43	THR	0	-0.079	0.038	25.207	0.007	0.007	0.000	0.000	0.000	0.000
45	A	44	LEU	0	0.100	-0.078	23.929	0.005	0.005	0.000	0.000	0.000	0.000
46	A	44	LEU	0	-0.080	0.105	21.919	0.002	0.002	0.000	0.000	0.000	0.000
47	A	45	PHE	0	0.097	-0.098	22.978	0.006	0.006	0.000	0.000	0.000	0.000
48	A	45	PHE	0	-0.080	0.083	18.483	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	46	ASN	0	0.108	-0.057	24.200	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	46	ASN	0	-0.148	0.032	25.883	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	47	TRP	0	0.047	-0.115	27.136	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	47	TRP	0	-0.056	0.091	28.866	0.006	0.006	0.000	0.000	0.000	0.000
53	A	48	LEU	0	0.089	-0.092	26.702	0.010	0.010	0.000	0.000	0.000	0.000
54	A	48	LEU	0	-0.052	0.125	24.423	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	49	MET	0	0.080	-0.076	27.696	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	49	MET	0	-0.117	0.091	26.181	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	50	PRO	0	-0.048	-0.136	28.461	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	51	TYR	0	0.069	0.005	30.670	0.001	0.001	0.000	0.000	0.000	0.000
59	A	51	TYR	0	-0.046	0.094	30.579	0.003	0.003	0.000	0.000	0.000	0.000
60	A	52	ILE	0	0.067	-0.094	26.738	0.004	0.004	0.000	0.000	0.000	0.000
61	A	52	ILE	0	-0.108	0.094	23.475	0.000	0.000	0.000	0.000	0.000	0.000
62	A	53	HIS	0	0.175	-0.036	27.420	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	53	HIS	0	-0.068	0.084	28.469	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	54	GLN	0	0.004	-0.109	29.141	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	54	GLN	0	-0.092	0.086	31.188	0.010	0.010	0.000	0.000	0.000	0.000
66	A	55	SER	0	0.019	-0.091	27.817	0.011	0.011	0.000	0.000	0.000	0.000
67	A	55	SER	0	-0.070	0.049	26.628	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	56	GLU	0	0.157	-0.104	26.194	-0.022	-0.022	0.000	0.000	0.000	0.000
69	A	56	GLU	-1	-0.994	-0.824	27.318	-0.118	-0.118	0.000	0.000	0.000	0.000
70	A	57	CYS	0	0.017	-0.141	22.566	0.020	0.020	0.000	0.000	0.000	0.000
71	A	57	CYS	0	-0.102	0.089	21.857	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	58	LEU	0	0.141	-0.063	21.931	-0.019	-0.019	0.000	0.000	0.000	0.000
73	A	58	LEU	0	-0.097	0.099	21.454	0.004	0.004	0.000	0.000	0.000	0.000
74	A	59	ASP	0	0.086	-0.108	17.454	0.026	0.026	0.000	0.000	0.000	0.000
75	A	59	ASP	-1	-0.962	-0.830	15.340	-0.242	-0.242	0.000	0.000	0.000	0.000
76	A	60	GLY	0	0.017	-0.120	18.256	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	61	PHE	0	0.084	0.069	16.640	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	61	PHE	0	-0.094	0.066	16.167	0.012	0.012	0.000	0.000	0.000	0.000
79	A	62	ALA	0	0.209	-0.023	14.057	0.041	0.041	0.000	0.000	0.000	0.000
80	A	62	ALA	0	-0.136	0.061	13.704	-0.015	-0.015	0.000	0.000	0.000	0.000
81	A	63	GLY	0	0.065	-0.079	10.718	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	64	SER	0	-0.010	-0.014	7.530	-0.114	-0.114	0.000	0.000	0.000	0.000
83	A	64	SER	0	-0.060	0.049	6.720	0.029	0.029	0.000	0.000	0.000	0.000
84	A	65	GLY	0	0.067	-0.065	8.244	-0.246	-0.246	0.000	0.000	0.000	0.000
85	A	66	SER	0	-0.021	0.033	10.245	-0.037	-0.037	0.000	0.000	0.000	0.000
86	A	66	SER	0	-0.018	0.063	9.849	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	67	LEU	0	0.030	-0.142	11.357	-0.038	-0.038	0.000	0.000	0.000	0.000
88	A	67	LEU	0	-0.021	0.144	14.043	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	68	GLY	0	0.120	-0.066	14.957	0.008	0.008	0.000	0.000	0.000	0.000
90	A	69	PHE	0	0.089	0.010	13.714	0.049	0.049	0.000	0.000	0.000	0.000
91	A	69	PHE	0	-0.104	0.062	10.840	-0.042	-0.042	0.000	0.000	0.000	0.000
92	A	70	GLU	0	0.122	-0.065	14.936	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	70	GLU	-1	-0.862	-0.779	15.093	-0.436	-0.436	0.000	0.000	0.000	0.000
94	A	71	ALA	0	0.102	-0.120	16.461	0.012	0.012	0.000	0.000	0.000	0.000
95	A	71	ALA	0	-0.052	0.115	19.379	0.008	0.008	0.000	0.000	0.000	0.000
96	A	72	LEU	0	0.007	-0.115	18.401	0.038	0.038	0.000	0.000	0.000	0.000
97	A	72	LEU	0	-0.079	0.088	17.110	-0.014	-0.014	0.000	0.000	0.000	0.000
98	A	73	SER	0	0.107	-0.057	18.246	0.025	0.025	0.000	0.000	0.000	0.000
99	A	73	SER	0	-0.102	0.029	17.400	-0.015	-0.015	0.000	0.000	0.000	0.000
100	A	74	ARG	0	-0.037	-0.087	19.454	0.005	0.005	0.000	0.000	0.000	0.000
101	A	74	ARG	1	0.664	0.930	18.531	0.269	0.269	0.000	0.000	0.000	0.000
102	A	75	GLN	0	-0.009	-0.092	22.401	0.022	0.022	0.000	0.000	0.000	0.000
103	A	75	GLN	0	-0.122	0.039	22.551	0.011	0.011	0.000	0.000	0.000	0.000
104	A	76	ALA	0	0.202	-0.057	23.081	0.023	0.023	0.000	0.000	0.000	0.000
105	A	76	ALA	0	-0.070	0.079	22.823	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	77	LYS	0	0.120	-0.098	24.636	-0.017	-0.017	0.000	0.000	0.000	0.000
107	A	77	LYS	1	0.756	1.042	28.018	0.131	0.131	0.000	0.000	0.000	0.000
108	A	78	LYS	0	0.067	-0.086	24.258	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	78	LYS	1	0.804	1.024	24.325	0.172	0.172	0.000	0.000	0.000	0.000
110	A	79	VAL	0	0.003	-0.098	20.305	0.026	0.026	0.000	0.000	0.000	0.000
111	A	79	VAL	0	-0.058	0.111	18.402	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	80	THR	0	0.034	-0.078	21.247	-0.027	-0.027	0.000	0.000	0.000	0.000
113	A	80	THR	0	-0.050	0.060	22.043	0.002	0.002	0.000	0.000	0.000	0.000
114	A	81	PHE	0	0.039	-0.107	16.974	0.020	0.020	0.000	0.000	0.000	0.000
115	A	81	PHE	0	-0.109	0.058	14.495	-0.018	-0.018	0.000	0.000	0.000	0.000
116	A	82	LEU	0	0.097	-0.114	18.195	-0.015	-0.015	0.000	0.000	0.000	0.000
117	A	82	LEU	0	-0.105	0.141	19.909	0.002	0.002	0.000	0.000	0.000	0.000
118	A	83	GLU	0	0.116	-0.105	15.501	0.017	0.017	0.000	0.000	0.000	0.000
119	A	83	GLU	-1	-0.934	-0.828	13.357	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	84	LEU	0	0.098	-0.086	16.740	-0.027	-0.027	0.000	0.000	0.000	0.000
121	A	84	LEU	0	-0.098	0.097	17.845	0.004	0.004	0.000	0.000	0.000	0.000
122	A	85	ASP	0	0.093	-0.110	14.413	-0.016	-0.016	0.000	0.000	0.000	0.000
123	A	85	ASP	-1	-0.875	-0.784	13.620	0.190	0.190	0.000	0.000	0.000	0.000
124	A	86	LYS	0	0.186	-0.055	14.804	-0.055	-0.055	0.000	0.000	0.000	0.000
125	A	86	LYS	1	0.805	1.047	17.391	0.106	0.106	0.000	0.000	0.000	0.000
126	A	87	THR	0	-0.060	-0.158	12.876	-0.098	-0.098	0.000	0.000	0.000	0.000
127	A	87	THR	0	-0.022	0.079	11.336	0.009	0.009	0.000	0.000	0.000	0.000
128	A	88	VAL	0	0.077	-0.106	10.367	-0.142	-0.142	0.000	0.000	0.000	0.000
129	A	88	VAL	0	-0.053	0.142	9.517	0.012	0.012	0.000	0.000	0.000	0.000
130	A	89	ALA	0	0.122	-0.115	11.323	-0.167	-0.167	0.000	0.000	0.000	0.000
131	A	89	ALA	0	-0.073	0.133	15.814	0.009	0.009	0.000	0.000	0.000	0.000
132	A	90	ASN	0	-0.021	-0.117	14.219	-0.048	-0.048	0.000	0.000	0.000	0.000
133	A	90	ASN	0	-0.085	0.065	13.661	0.019	0.019	0.000	0.000	0.000	0.000
134	A	91	GLN	0	0.169	-0.047	9.786	-0.012	-0.012	0.000	0.000	0.000	0.000
135	A	91	GLN	0	-0.113	0.075	7.266	0.309	0.309	0.000	0.000	0.000	0.000
136	A	92	LEU	0	0.008	-0.136	11.126	-0.187	-0.187	0.000	0.000	0.000	0.000
137	A	92	LEU	0	-0.046	0.133	11.233	0.006	0.006	0.000	0.000	0.000	0.000
138	A	93	LYS	0	0.148	-0.068	12.652	-0.050	-0.050	0.000	0.000	0.000	0.000
139	A	93	LYS	1	0.874	1.062	16.198	0.253	0.253	0.000	0.000	0.000	0.000
140	A	94	LYS	0	0.117	-0.095	12.909	0.054	0.054	0.000	0.000	0.000	0.000
141	A	94	LYS	1	0.783	1.059	10.294	1.259	1.259	0.000	0.000	0.000	0.000
142	A	95	ASN	0	0.101	-0.044	11.800	0.004	0.004	0.000	0.000	0.000	0.000
143	A	95	ASN	0	-0.105	0.046	8.492	0.000	0.000	0.000	0.000	0.000	0.000
144	A	96	LEU	0	0.077	-0.124	13.005	-0.031	-0.031	0.000	0.000	0.000	0.000
145	A	96	LEU	0	-0.054	0.117	15.316	0.010	0.010	0.000	0.000	0.000	0.000
146	A	97	GLN	0	0.035	-0.069	16.179	0.065	0.065	0.000	0.000	0.000	0.000
147	A	97	GLN	0	-0.087	0.067	16.326	-0.051	-0.051	0.000	0.000	0.000	0.000
148	A	98	THR	0	0.033	-0.058	14.198	0.077	0.077	0.000	0.000	0.000	0.000
149	A	98	THR	0	-0.111	0.004	12.907	-0.092	-0.092	0.000	0.000	0.000	0.000
150	A	99	LEU	0	0.076	-0.076	15.705	0.030	0.030	0.000	0.000	0.000	0.000
151	A	99	LEU	0	-0.138	0.072	14.413	-0.019	-0.019	0.000	0.000	0.000	0.000
152	A	100	LYS	0	0.053	-0.123	17.470	0.004	0.004	0.000	0.000	0.000	0.000
153	A	100	LYS	1	0.834	1.068	21.128	0.376	0.376	0.000	0.000	0.000	0.000
154	A	101	CYS	0	0.006	-0.145	20.592	0.015	0.015	0.000	0.000	0.000	0.000
155	A	101	CYS	0	-0.076	0.108	18.925	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	102	SER	0	0.068	-0.038	21.770	-0.012	-0.012	0.000	0.000	0.000	0.000
157	A	102	SER	0	-0.009	0.075	26.264	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	103	SER	0	0.020	-0.069	23.686	-0.021	-0.021	0.000	0.000	0.000	0.000
159	A	103	SER	0	-0.026	0.047	25.207	0.002	0.002	0.000	0.000	0.000	0.000
160	A	104	GLU	0	0.020	-0.109	25.090	0.009	0.009	0.000	0.000	0.000	0.000
161	A	104	GLU	-1	-0.914	-0.819	28.094	-0.190	-0.190	0.000	0.000	0.000	0.000
162	A	105	GLN	0	0.118	-0.077	24.119	0.018	0.018	0.000	0.000	0.000	0.000
163	A	105	GLN	0	-0.127	0.080	22.812	-0.010	-0.010	0.000	0.000	0.000	0.000
164	A	106	ALA	0	0.103	-0.096	20.159	0.010	0.010	0.000	0.000	0.000	0.000
165	A	106	ALA	0	-0.072	0.086	19.286	-0.013	-0.013	0.000	0.000	0.000	0.000
166	A	107	GLU	0	0.077	-0.127	21.066	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	107	GLU	-1	-0.950	-0.779	22.940	-0.151	-0.151	0.000	0.000	0.000	0.000
168	A	108	VAL	0	0.055	-0.084	18.336	0.000	0.000	0.000	0.000	0.000	0.000
169	A	108	VAL	0	-0.113	0.057	16.676	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	109	ILE	0	0.060	-0.129	19.471	0.000	0.000	0.000	0.000	0.000	0.000
171	A	109	ILE	0	-0.058	0.132	22.057	0.003	0.003	0.000	0.000	0.000	0.000
172	A	110	ASN	0	0.185	-0.044	19.209	0.004	0.004	0.000	0.000	0.000	0.000
173	A	110	ASN	0	-0.218	0.015	18.698	-0.024	-0.024	0.000	0.000	0.000	0.000
174	A	111	GLN	0	-0.011	-0.131	20.225	0.016	0.016	0.000	0.000	0.000	0.000
175	A	111	GLN	0	0.028	0.115	22.979	0.006	0.006	0.000	0.000	0.000	0.000
176	A	112	SER	0	0.134	-0.034	20.321	-0.012	-0.012	0.000	0.000	0.000	0.000
177	A	112	SER	0	-0.001	0.078	21.597	0.003	0.003	0.000	0.000	0.000	0.000
178	A	113	SER	0	0.021	-0.091	21.001	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	113	SER	0	-0.058	0.058	20.712	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	114	LEU	0	0.111	-0.082	22.872	-0.009	-0.009	0.000	0.000	0.000	0.000
181	A	114	LEU	0	-0.083	0.099	22.739	0.002	0.002	0.000	0.000	0.000	0.000
182	A	115	ASP	0	0.041	-0.087	25.027	0.001	0.001	0.000	0.000	0.000	0.000
183	A	115	ASP	-1	-0.932	-0.827	25.780	0.044	0.044	0.000	0.000	0.000	0.000
184	A	116	PHE	0	0.133	-0.060	25.210	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	116	PHE	0	-0.084	0.062	24.612	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	117	LEU	0	-0.024	-0.133	26.440	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	117	LEU	0	-0.036	0.114	24.773	0.000	0.000	0.000	0.000	0.000	0.000
188	A	118	LYS	0	0.113	-0.060	28.082	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	118	LYS	1	0.758	0.970	28.818	-0.031	-0.031	0.000	0.000	0.000	0.000
190	A	119	GLN	0	0.108	-0.090	30.706	0.004	0.004	0.000	0.000	0.000	0.000
191	A	119	GLN	0	-0.124	0.095	31.155	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	120	PRO	0	0.020	-0.080	32.610	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	121	GLN	0	0.073	-0.029	33.827	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	121	GLN	0	-0.140	0.107	31.686	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	122	ASN	0	0.111	-0.045	35.007	0.003	0.003	0.000	0.000	0.000	0.000
196	A	122	ASN	0	-0.119	0.054	38.180	0.003	0.003	0.000	0.000	0.000	0.000
197	A	123	GLN	0	0.119	-0.098	36.054	0.003	0.003	0.000	0.000	0.000	0.000
198	A	123	GLN	0	-0.132	0.083	35.558	0.002	0.002	0.000	0.000	0.000	0.000
199	A	124	PRO	0	0.031	-0.071	33.406	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	125	HIS	0	-0.014	-0.033	29.730	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	125	HIS	1	0.753	0.989	28.980	0.073	0.073	0.000	0.000	0.000	0.000
202	A	126	PHE	0	0.020	-0.095	27.237	-0.012	-0.012	0.000	0.000	0.000	0.000
203	A	126	PHE	0	-0.097	0.098	25.327	0.002	0.002	0.000	0.000	0.000	0.000
204	A	127	ASP	0	0.191	-0.056	27.928	0.014	0.014	0.000	0.000	0.000	0.000
205	A	127	ASP	-1	-0.846	-0.775	28.265	-0.105	-0.105	0.000	0.000	0.000	0.000
206	A	128	VAL	0	0.050	-0.119	24.828	0.012	0.012	0.000	0.000	0.000	0.000
207	A	128	VAL	0	-0.066	0.095	23.176	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	129	VAL	0	0.031	-0.092	23.032	-0.017	-0.017	0.000	0.000	0.000	0.000
209	A	129	VAL	0	-0.037	0.114	23.066	0.002	0.002	0.000	0.000	0.000	0.000
210	A	130	PHE	0	0.049	-0.097	19.000	0.017	0.017	0.000	0.000	0.000	0.000
211	A	130	PHE	0	-0.083	0.071	18.286	-0.009	-0.009	0.000	0.000	0.000	0.000
212	A	131	LEU	0	0.096	-0.095	19.621	-0.012	-0.012	0.000	0.000	0.000	0.000
213	A	131	LEU	0	-0.097	0.102	21.271	0.003	0.003	0.000	0.000	0.000	0.000
214	A	132	ASP	0	0.047	-0.133	16.614	0.013	0.013	0.000	0.000	0.000	0.000
215	A	132	ASP	-1	-0.933	-0.816	14.493	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	133	PRO	0	-0.003	-0.101	15.873	0.027	0.027	0.000	0.000	0.000	0.000
217	A	134	PRO	0	0.026	-0.009	15.513	0.016	0.016	0.000	0.000	0.000	0.000
218	A	135	PHE	0	0.041	0.020	17.559	-0.039	-0.039	0.000	0.000	0.000	0.000
219	A	135	PHE	0	-0.078	0.078	18.391	0.006	0.006	0.000	0.000	0.000	0.000
220	A	136	HIS	0	0.044	-0.095	20.583	0.006	0.006	0.000	0.000	0.000	0.000
221	A	136	HIS	0	-0.081	0.068	20.479	0.009	0.009	0.000	0.000	0.000	0.000
222	A	137	PHE	0	0.080	-0.068	23.060	-0.009	-0.009	0.000	0.000	0.000	0.000
223	A	137	PHE	0	-0.089	0.086	21.826	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	138	ASN	0	0.150	-0.072	24.715	-0.009	-0.009	0.000	0.000	0.000	0.000
225	A	138	ASN	0	-0.081	0.078	27.788	0.006	0.006	0.000	0.000	0.000	0.000
226	A	139	LEU	0	0.108	-0.116	22.528	-0.017	-0.017	0.000	0.000	0.000	0.000
227	A	139	LEU	0	-0.065	0.110	20.308	0.001	0.001	0.000	0.000	0.000	0.000
228	A	140	ALA	0	0.129	-0.080	23.284	-0.016	-0.016	0.000	0.000	0.000	0.000
229	A	140	ALA	0	-0.053	0.115	22.284	0.001	0.001	0.000	0.000	0.000	0.000
230	A	141	GLU	0	0.094	-0.095	23.828	-0.015	-0.015	0.000	0.000	0.000	0.000
231	A	141	GLU	-1	-0.973	-0.849	27.876	0.056	0.056	0.000	0.000	0.000	0.000
232	A	142	GLN	0	0.104	-0.087	26.982	-0.011	-0.011	0.000	0.000	0.000	0.000
233	A	142	GLN	0	-0.118	0.053	26.495	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	143	ALA	0	0.071	-0.070	24.780	-0.007	-0.007	0.000	0.000	0.000	0.000
235	A	143	ALA	0	-0.082	0.078	24.180	0.000	0.000	0.000	0.000	0.000	0.000
236	A	144	ILE	0	-0.037	-0.130	26.266	-0.013	-0.013	0.000	0.000	0.000	0.000
237	A	144	ILE	0	-0.017	0.095	25.839	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	145	SER	0	0.080	-0.041	28.372	-0.010	-0.010	0.000	0.000	0.000	0.000
239	A	145	SER	0	-0.067	0.052	31.155	0.003	0.003	0.000	0.000	0.000	0.000
240	A	146	LEU	0	0.130	-0.090	29.664	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	146	LEU	0	-0.114	0.092	27.803	0.000	0.000	0.000	0.000	0.000	0.000
242	A	147	LEU	0	0.036	-0.107	29.017	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	147	LEU	0	-0.102	0.075	25.697	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	148	CYS	0	0.052	-0.123	29.949	-0.008	-0.008	0.000	0.000	0.000	0.000
245	A	148	CYS	0	-0.092	0.089	31.640	0.000	0.000	0.000	0.000	0.000	0.000
246	A	149	GLU	0	0.064	-0.102	33.377	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	149	GLU	-1	-0.953	-0.802	33.841	0.018	0.018	0.000	0.000	0.000	0.000
248	A	150	ASN	0	0.007	-0.063	33.287	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	150	ASN	0	-0.156	0.036	32.313	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	151	ASN	0	0.204	-0.047	33.886	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	151	ASN	0	-0.169	0.046	36.055	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	152	TRP	0	0.149	-0.123	30.152	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	152	TRP	0	-0.135	0.089	28.208	-0.010	-0.010	0.000	0.000	0.000	0.000
254	A	153	LEU	0	0.027	-0.131	30.702	-0.012	-0.012	0.000	0.000	0.000	0.000
255	A	153	LEU	0	-0.024	0.130	28.291	0.000	0.000	0.000	0.000	0.000	0.000
256	A	154	LYS	0	0.094	-0.055	31.508	0.007	0.007	0.000	0.000	0.000	0.000
257	A	154	LYS	1	0.745	0.967	31.021	0.098	0.098	0.000	0.000	0.000	0.000
258	A	155	PRO	0	-0.006	-0.108	33.192	0.001	0.001	0.000	0.000	0.000	0.000
259	A	156	ASN	0	0.028	0.045	34.162	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	156	ASN	0	-0.125	0.049	34.562	0.004	0.004	0.000	0.000	0.000	0.000
261	A	157	ALA	0	0.217	-0.085	30.277	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	157	ALA	0	-0.089	0.110	29.198	0.000	0.000	0.000	0.000	0.000	0.000
263	A	158	LEU	0	0.061	-0.103	27.790	0.012	0.012	0.000	0.000	0.000	0.000
264	A	158	LEU	0	-0.112	0.085	27.123	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	159	ILE	0	0.031	-0.128	25.460	-0.013	-0.013	0.000	0.000	0.000	0.000
266	A	159	ILE	0	-0.080	0.117	25.327	0.001	0.001	0.000	0.000	0.000	0.000
267	A	160	TYR	0	0.200	-0.068	22.048	0.014	0.014	0.000	0.000	0.000	0.000
268	A	160	TYR	0	-0.218	-0.006	18.029	-0.014	-0.014	0.000	0.000	0.000	0.000
269	A	161	VAL	0	0.005	-0.122	21.820	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	161	VAL	0	-0.051	0.106	22.989	0.002	0.002	0.000	0.000	0.000	0.000
271	A	162	GLU	0	0.106	-0.098	18.903	-0.008	-0.008	0.000	0.000	0.000	0.000
272	A	162	GLU	-1	-0.870	-0.761	16.530	0.065	0.065	0.000	0.000	0.000	0.000
273	A	163	THR	0	-0.012	-0.055	20.384	0.013	0.013	0.000	0.000	0.000	0.000
274	A	163	THR	0	-0.042	0.038	22.354	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	164	GLU	0	0.160	-0.092	21.880	0.004	0.004	0.000	0.000	0.000	0.000
276	A	164	GLU	-1	-0.921	-0.791	22.355	0.231	0.231	0.000	0.000	0.000	0.000
277	A	165	LYS	0	0.093	-0.164	22.917	-0.020	-0.020	0.000	0.000	0.000	0.000
278	A	165	LYS	1	0.737	0.982	23.780	-0.181	-0.181	0.000	0.000	0.000	0.000
279	A	166	ASP	0	-0.086	-0.149	24.751	-0.012	-0.012	0.000	0.000	0.000	0.000
280	A	166	ASP	-1	-0.893	-0.810	28.147	0.147	0.147	0.000	0.000	0.000	0.000
281	A	167	LYS	0	0.120	-0.098	28.226	-0.006	-0.006	0.000	0.000	0.000	0.000
282	A	167	LYS	1	0.768	1.002	29.261	-0.130	-0.130	0.000	0.000	0.000	0.000
283	A	168	PRO	0	-0.017	-0.024	27.063	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	169	LEU	0	-0.052	-0.031	29.043	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	169	LEU	0	-0.093	0.090	25.757	0.001	0.001	0.000	0.000	0.000	0.000
286	A	170	ILE	0	0.206	-0.035	30.217	0.000	0.000	0.000	0.000	0.000	0.000
287	A	170	ILE	0	-0.067	0.124	33.821	0.000	0.000	0.000	0.000	0.000	0.000
288	A	171	THR	0	-0.026	-0.099	32.555	0.000	0.000	0.000	0.000	0.000	0.000
289	A	171	THR	0	-0.042	0.049	33.307	0.002	0.002	0.000	0.000	0.000	0.000
290	A	172	PRO	0	0.093	-0.045	31.878	0.000	0.000	0.000	0.000	0.000	0.000
291	A	173	GLU	0	0.076	-0.033	34.854	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	173	GLU	-1	-1.005	-0.844	39.280	0.007	0.007	0.000	0.000	0.000	0.000
293	A	174	ASN	0	0.058	-0.052	37.119	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	174	ASN	0	-0.057	0.054	35.460	0.004	0.004	0.000	0.000	0.000	0.000
295	A	175	TRP	0	0.040	-0.103	33.586	-0.007	-0.007	0.000	0.000	0.000	0.000
296	A	175	TRP	0	-0.079	0.079	28.412	0.002	0.002	0.000	0.000	0.000	0.000
297	A	176	THR	0	0.035	-0.087	34.043	0.005	0.005	0.000	0.000	0.000	0.000
298	A	176	THR	0	-0.012	0.080	35.217	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	177	LEU	0	0.120	-0.107	31.615	-0.007	-0.007	0.000	0.000	0.000	0.000
300	A	177	LEU	0	-0.139	0.120	29.443	0.001	0.001	0.000	0.000	0.000	0.000
301	A	178	LEU	0	0.016	-0.113	30.983	0.003	0.003	0.000	0.000	0.000	0.000
302	A	178	LEU	0	-0.056	0.117	30.411	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	179	LYS	0	0.062	-0.106	28.526	0.000	0.000	0.000	0.000	0.000	0.000
304	A	179	LYS	1	0.778	1.012	27.464	0.017	0.017	0.000	0.000	0.000	0.000
305	A	180	GLU	0	0.182	-0.127	27.274	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	180	GLU	-1	-0.891	-0.759	28.074	0.046	0.046	0.000	0.000	0.000	0.000
307	A	181	LYS	0	-0.025	-0.086	25.496	0.000	0.000	0.000	0.000	0.000	0.000
308	A	181	LYS	1	0.821	1.019	24.524	0.005	0.005	0.000	0.000	0.000	0.000
309	A	182	THR	0	0.046	-0.053	24.284	0.001	0.001	0.000	0.000	0.000	0.000
310	A	182	THR	0	0.025	0.119	24.701	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	183	THR	0	0.040	-0.090	21.900	-0.005	-0.005	0.000	0.000	0.000	0.000
312	A	183	THR	0	-0.066	0.080	20.355	-0.011	-0.011	0.000	0.000	0.000	0.000
313	A	184	GLY	0	0.028	-0.109	20.907	0.018	0.018	0.000	0.000	0.000	0.000
314	A	185	ILE	0	0.078	-0.017	20.614	-0.018	-0.018	0.000	0.000	0.000	0.000
315	A	185	ILE	0	-0.052	0.113	17.822	0.004	0.004	0.000	0.000	0.000	0.000
316	A	186	VAL	0	0.126	-0.078	19.547	0.005	0.005	0.000	0.000	0.000	0.000
317	A	186	VAL	0	-0.060	0.112	17.437	0.004	0.004	0.000	0.000	0.000	0.000
318	A	187	SER	0	0.019	-0.101	20.934	-0.012	-0.012	0.000	0.000	0.000	0.000
319	A	187	SER	0	-0.017	0.080	24.528	0.001	0.001	0.000	0.000	0.000	0.000
320	A	188	TYR	0	0.065	-0.076	22.240	0.006	0.006	0.000	0.000	0.000	0.000
321	A	188	TYR	0	-0.187	0.039	17.593	0.001	0.001	0.000	0.000	0.000	0.000
322	A	189	ARG	0	0.070	-0.131	22.899	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	189	ARG	1	0.822	1.046	25.771	-0.060	-0.060	0.000	0.000	0.000	0.000
324	A	190	LEU	0	0.150	-0.058	24.519	-0.004	-0.004	0.000	0.000	0.000	0.000
325	A	190	LEU	0	-0.185	0.070	24.911	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	191	TYR	0	0.043	-0.133	26.795	0.003	0.003	0.000	0.000	0.000	0.000
327	A	191	TYR	0	-0.015	0.111	27.225	0.004	0.004	0.000	0.000	0.000	0.000
328	A	192	GLN	0	0.108	-0.056	29.217	-0.009	-0.009	0.000	0.000	0.000	0.000
329	A	192	GLN	0	-0.106	0.066	32.079	-0.005	-0.005	0.000	0.000	0.000	0.000
330	A	193	ASN	0	0.109	-0.069	31.912	0.008	0.008	0.000	0.000	0.000	0.000
331	A	193	ASN	0	-0.189	0.029	32.015	0.005	0.005	0.000	0.000	0.000	0.000
332	A	194	LEU	0	0.102	-0.098	33.635	-0.007	-0.007	0.000	0.000	0.000	0.000
333	A	194	LEU	0	-0.144	0.087	36.764	0.000	0.000	0.000	0.000	0.000	0.000
334	A	195	GLU	0	-0.108	-0.154	37.269	0.003	0.003	0.000	0.000	0.000	0.000
335	A	195	GLU	-1	-0.731	-0.842	36.308	-0.027	-0.027	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:GLY)