FMO DATABASE

FMODB ID: YNMJ2

Calculation Name: 2IFT-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

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	-1965530.360059
FMO2-HF: Nuclear repulsion	1895466.113268
FMO2-HF: Total energy	-70064.246791
FMO2-MP2: Total energy	-70270.852364

3D Structure Molmil

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.
-1.518	3.2	1.759	-3.03	-3.446	-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 : 0.072 / q_NPA : 0.031

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	-0.851	-0.798	3.479	-2.151	-1.518	0.021	-0.199	-0.455	0.000
4	A	13	VAL	0	0.037	-0.120	3.804	0.057	2.055	-0.019	-1.144	-0.835	0.004
5	A	13	VAL	0	-0.043	0.133	5.958	0.089	0.089	0.000	0.000	0.000	0.000
6	A	14	ARG	0	0.140	-0.074	7.139	-0.122	-0.122	0.000	0.000	0.000	0.000
7	A	14	ARG	1	0.743	1.009	9.178	0.675	0.675	0.000	0.000	0.000	0.000
8	A	15	ILE	0	0.116	-0.112	10.028	0.133	0.133	0.000	0.000	0.000	0.000
9	A	15	ILE	0	-0.116	0.144	12.487	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	16	ILE	0	-0.001	-0.099	13.455	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	16	ILE	0	-0.045	0.128	13.278	0.009	0.009	0.000	0.000	0.000	0.000
12	A	17	ALA	0	0.128	-0.143	15.810	0.032	0.032	0.000	0.000	0.000	0.000
13	A	17	ALA	0	-0.081	0.116	19.826	0.011	0.011	0.000	0.000	0.000	0.000
14	A	18	GLY	0	0.058	-0.023	18.659	-0.040	-0.040	0.000	0.000	0.000	0.000
15	A	19	LEU	0	0.065	-0.061	20.899	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	19	LEU	0	-0.076	0.143	21.383	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	20	TRP	0	0.049	-0.079	17.163	0.012	0.012	0.000	0.000	0.000	0.000
18	A	20	TRP	0	-0.084	0.077	16.351	-0.038	-0.038	0.000	0.000	0.000	0.000
19	A	21	ARG	0	0.097	-0.118	16.004	-0.112	-0.112	0.000	0.000	0.000	0.000
20	A	21	ARG	1	0.817	1.083	17.843	0.324	0.324	0.000	0.000	0.000	0.000
21	A	22	GLY	0	-0.057	-0.133	14.837	0.035	0.035	0.000	0.000	0.000	0.000
22	A	23	ARG	0	0.130	0.003	13.322	-0.073	-0.073	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.910	1.103	12.237	0.881	0.881	0.000	0.000	0.000	0.000
24	A	24	LYS	0	0.010	-0.103	9.064	0.127	0.127	0.000	0.000	0.000	0.000
25	A	24	LYS	1	0.762	0.986	7.777	1.506	1.506	0.000	0.000	0.000	0.000
26	A	25	LEU	0	0.017	-0.147	8.114	0.128	0.128	0.000	0.000	0.000	0.000
27	A	25	LEU	0	-0.066	0.137	8.730	0.063	0.063	0.000	0.000	0.000	0.000
28	A	26	PRO	0	0.027	-0.080	5.213	-0.831	-0.831	0.000	0.000	0.000	0.000
29	A	27	VAL	0	0.041	-0.007	3.737	1.764	2.036	0.000	-0.096	-0.176	0.000
30	A	27	VAL	0	-0.059	0.118	2.318	0.475	0.034	1.261	-0.210	-0.610	0.002
31	A	28	LEU	0	-0.047	-0.111	2.802	-5.157	-2.901	0.496	-1.381	-1.370	-0.015
32	A	28	LEU	0	0.099	0.053	5.723	0.088	0.088	0.000	0.000	0.000	0.000
33	A	38	ASP	0	0.096	0.008	16.790	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	38	ASP	-1	-0.803	-0.785	17.544	0.045	0.045	0.000	0.000	0.000	0.000
35	A	39	ARG	0	0.096	-0.061	18.374	-0.031	-0.031	0.000	0.000	0.000	0.000
36	A	39	ARG	1	0.760	0.959	20.456	-0.043	-0.043	0.000	0.000	0.000	0.000
37	A	40	VAL	0	0.053	-0.130	22.083	-0.017	-0.017	0.000	0.000	0.000	0.000
38	A	40	VAL	0	0.008	0.138	21.996	0.001	0.001	0.000	0.000	0.000	0.000
39	A	41	LYS	0	0.145	-0.075	19.114	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	41	LYS	1	0.825	1.075	14.443	0.093	0.093	0.000	0.000	0.000	0.000
41	A	42	GLU	0	0.073	-0.083	20.585	-0.022	-0.022	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.936	-0.839	19.542	-0.171	-0.171	0.000	0.000	0.000	0.000
43	A	43	THR	0	0.018	-0.066	22.315	-0.011	-0.011	0.000	0.000	0.000	0.000
44	A	43	THR	0	-0.091	0.036	24.791	0.009	0.009	0.000	0.000	0.000	0.000
45	A	44	LEU	0	0.117	-0.073	23.926	0.006	0.006	0.000	0.000	0.000	0.000
46	A	44	LEU	0	-0.082	0.112	21.621	0.002	0.002	0.000	0.000	0.000	0.000
47	A	45	PHE	0	0.100	-0.089	23.007	0.004	0.004	0.000	0.000	0.000	0.000
48	A	45	PHE	0	-0.077	0.079	18.590	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	46	ASN	0	0.104	-0.066	24.208	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	46	ASN	0	-0.154	0.036	25.698	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	47	TRP	0	0.053	-0.117	27.138	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	47	TRP	0	-0.043	0.099	28.888	0.005	0.005	0.000	0.000	0.000	0.000
53	A	48	LEU	0	0.077	-0.108	26.707	0.009	0.009	0.000	0.000	0.000	0.000
54	A	48	LEU	0	-0.066	0.134	24.336	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	49	MET	0	0.090	-0.065	27.717	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	49	MET	0	-0.122	0.083	26.103	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	50	PRO	0	-0.054	-0.138	28.462	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	51	TYR	0	0.074	0.006	30.681	0.001	0.001	0.000	0.000	0.000	0.000
59	A	51	TYR	0	-0.050	0.096	30.630	0.003	0.003	0.000	0.000	0.000	0.000
60	A	52	ILE	0	0.063	-0.124	26.728	0.003	0.003	0.000	0.000	0.000	0.000
61	A	52	ILE	0	-0.099	0.137	23.717	0.000	0.000	0.000	0.000	0.000	0.000
62	A	53	HIS	0	0.170	-0.030	27.431	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	53	HIS	0	-0.069	0.083	28.383	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	54	GLN	0	-0.002	-0.118	29.152	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	54	GLN	0	-0.104	0.075	31.295	0.009	0.009	0.000	0.000	0.000	0.000
66	A	55	SER	0	0.007	-0.082	27.843	0.010	0.010	0.000	0.000	0.000	0.000
67	A	55	SER	0	-0.075	0.047	26.704	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	56	GLU	0	0.145	-0.126	26.204	-0.023	-0.023	0.000	0.000	0.000	0.000
69	A	56	GLU	-1	-1.049	-0.846	27.194	-0.147	-0.147	0.000	0.000	0.000	0.000
70	A	57	CYS	0	0.027	-0.155	22.586	0.022	0.022	0.000	0.000	0.000	0.000
71	A	57	CYS	0	-0.100	0.108	21.875	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	58	LEU	0	0.125	-0.080	21.958	-0.021	-0.021	0.000	0.000	0.000	0.000
73	A	58	LEU	0	-0.091	0.112	21.408	0.004	0.004	0.000	0.000	0.000	0.000
74	A	59	ASP	0	0.030	-0.122	17.356	0.031	0.031	0.000	0.000	0.000	0.000
75	A	59	ASP	-1	-0.946	-0.829	15.245	-0.294	-0.294	0.000	0.000	0.000	0.000
76	A	60	GLY	0	0.027	-0.107	18.263	-0.014	-0.014	0.000	0.000	0.000	0.000
77	A	61	PHE	0	0.062	0.056	16.644	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	61	PHE	0	-0.084	0.064	16.102	0.014	0.014	0.000	0.000	0.000	0.000
79	A	62	ALA	0	0.214	-0.021	14.063	0.037	0.037	0.000	0.000	0.000	0.000
80	A	62	ALA	0	-0.116	0.064	13.640	-0.017	-0.017	0.000	0.000	0.000	0.000
81	A	63	GLY	0	0.048	-0.071	10.723	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	64	SER	0	-0.010	-0.023	7.602	-0.149	-0.149	0.000	0.000	0.000	0.000
83	A	64	SER	0	-0.044	0.052	6.876	0.028	0.028	0.000	0.000	0.000	0.000
84	A	65	GLY	0	0.050	-0.058	8.252	-0.236	-0.236	0.000	0.000	0.000	0.000
85	A	66	SER	0	-0.027	0.027	10.264	-0.023	-0.023	0.000	0.000	0.000	0.000
86	A	66	SER	0	-0.010	0.065	9.934	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	67	LEU	0	0.045	-0.152	11.366	-0.021	-0.021	0.000	0.000	0.000	0.000
88	A	67	LEU	0	-0.006	0.165	14.251	0.000	0.000	0.000	0.000	0.000	0.000
89	A	68	GLY	0	0.095	-0.063	14.958	0.017	0.017	0.000	0.000	0.000	0.000
90	A	69	PHE	0	0.116	0.008	13.720	0.056	0.056	0.000	0.000	0.000	0.000
91	A	69	PHE	0	-0.104	0.073	10.608	-0.025	-0.025	0.000	0.000	0.000	0.000
92	A	70	GLU	0	0.112	-0.090	14.934	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	70	GLU	-1	-0.916	-0.815	15.030	-0.450	-0.450	0.000	0.000	0.000	0.000
94	A	71	ALA	0	0.107	-0.123	16.471	0.021	0.021	0.000	0.000	0.000	0.000
95	A	71	ALA	0	-0.051	0.125	19.370	0.007	0.007	0.000	0.000	0.000	0.000
96	A	72	LEU	0	0.016	-0.118	18.412	0.042	0.042	0.000	0.000	0.000	0.000
97	A	72	LEU	0	-0.088	0.094	17.011	-0.015	-0.015	0.000	0.000	0.000	0.000
98	A	73	SER	0	0.074	-0.066	18.258	0.026	0.026	0.000	0.000	0.000	0.000
99	A	73	SER	0	-0.107	-0.003	17.475	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	74	ARG	0	-0.005	-0.103	19.465	0.009	0.009	0.000	0.000	0.000	0.000
101	A	74	ARG	1	0.754	1.014	18.685	0.260	0.260	0.000	0.000	0.000	0.000
102	A	75	GLN	0	-0.012	-0.101	22.412	0.022	0.022	0.000	0.000	0.000	0.000
103	A	75	GLN	0	-0.080	0.067	22.772	0.007	0.007	0.000	0.000	0.000	0.000
104	A	76	ALA	0	0.213	-0.073	23.092	0.025	0.025	0.000	0.000	0.000	0.000
105	A	76	ALA	0	-0.073	0.086	22.923	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	77	LYS	0	0.075	-0.091	24.647	-0.018	-0.018	0.000	0.000	0.000	0.000
107	A	77	LYS	1	0.804	1.059	28.145	0.150	0.150	0.000	0.000	0.000	0.000
108	A	78	LYS	0	0.108	-0.121	24.295	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	78	LYS	1	0.849	1.082	24.309	0.203	0.203	0.000	0.000	0.000	0.000
110	A	79	VAL	0	-0.007	-0.103	20.284	0.029	0.029	0.000	0.000	0.000	0.000
111	A	79	VAL	0	-0.033	0.123	18.373	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	80	THR	0	0.009	-0.098	21.258	-0.030	-0.030	0.000	0.000	0.000	0.000
113	A	80	THR	0	-0.010	0.098	21.964	0.006	0.006	0.000	0.000	0.000	0.000
114	A	81	PHE	0	0.029	-0.100	16.958	0.024	0.024	0.000	0.000	0.000	0.000
115	A	81	PHE	0	-0.106	0.049	14.689	-0.022	-0.022	0.000	0.000	0.000	0.000
116	A	82	LEU	0	0.099	-0.122	18.204	-0.017	-0.017	0.000	0.000	0.000	0.000
117	A	82	LEU	0	-0.120	0.151	19.917	0.003	0.003	0.000	0.000	0.000	0.000
118	A	83	GLU	0	0.108	-0.107	15.516	0.016	0.016	0.000	0.000	0.000	0.000
119	A	83	GLU	-1	-0.942	-0.830	13.562	-0.152	-0.152	0.000	0.000	0.000	0.000
120	A	84	LEU	0	0.118	-0.104	16.745	-0.022	-0.022	0.000	0.000	0.000	0.000
121	A	84	LEU	0	-0.102	0.105	17.811	0.005	0.005	0.000	0.000	0.000	0.000
122	A	85	ASP	0	0.102	-0.111	14.379	0.004	0.004	0.000	0.000	0.000	0.000
123	A	85	ASP	-1	-0.916	-0.797	13.630	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	86	LYS	0	0.168	-0.053	14.809	-0.070	-0.070	0.000	0.000	0.000	0.000
125	A	86	LYS	1	0.821	1.028	17.248	0.204	0.204	0.000	0.000	0.000	0.000
126	A	87	THR	0	-0.037	-0.138	12.785	-0.084	-0.084	0.000	0.000	0.000	0.000
127	A	87	THR	0	-0.024	0.102	10.739	0.000	0.000	0.000	0.000	0.000	0.000
128	A	88	VAL	0	0.075	-0.120	10.374	-0.173	-0.173	0.000	0.000	0.000	0.000
129	A	88	VAL	0	-0.026	0.153	9.551	0.003	0.003	0.000	0.000	0.000	0.000
130	A	89	ALA	0	0.112	-0.105	11.329	-0.171	-0.171	0.000	0.000	0.000	0.000
131	A	89	ALA	0	-0.068	0.125	15.834	0.014	0.014	0.000	0.000	0.000	0.000
132	A	90	ASN	0	-0.004	-0.112	14.220	-0.030	-0.030	0.000	0.000	0.000	0.000
133	A	90	ASN	0	-0.089	0.066	13.609	0.030	0.030	0.000	0.000	0.000	0.000
134	A	91	GLN	0	0.132	-0.072	9.833	0.018	0.018	0.000	0.000	0.000	0.000
135	A	91	GLN	0	-0.134	0.082	7.734	0.253	0.253	0.000	0.000	0.000	0.000
136	A	92	LEU	0	-0.005	-0.144	11.099	-0.173	-0.173	0.000	0.000	0.000	0.000
137	A	92	LEU	0	-0.033	0.141	11.130	0.008	0.008	0.000	0.000	0.000	0.000
138	A	93	LYS	0	0.153	-0.077	12.662	-0.031	-0.031	0.000	0.000	0.000	0.000
139	A	93	LYS	1	0.879	1.071	16.117	0.342	0.342	0.000	0.000	0.000	0.000
140	A	94	LYS	0	0.115	-0.080	12.945	0.073	0.073	0.000	0.000	0.000	0.000
141	A	94	LYS	1	0.848	1.079	10.002	1.303	1.303	0.000	0.000	0.000	0.000
142	A	95	ASN	0	0.100	-0.070	11.920	0.020	0.020	0.000	0.000	0.000	0.000
143	A	95	ASN	0	-0.085	0.061	8.621	-0.055	-0.055	0.000	0.000	0.000	0.000
144	A	96	LEU	0	0.067	-0.127	13.047	-0.010	-0.010	0.000	0.000	0.000	0.000
145	A	96	LEU	0	-0.054	0.135	15.449	0.006	0.006	0.000	0.000	0.000	0.000
146	A	97	GLN	0	0.044	-0.070	16.255	0.074	0.074	0.000	0.000	0.000	0.000
147	A	97	GLN	0	-0.110	0.069	16.484	-0.053	-0.053	0.000	0.000	0.000	0.000
148	A	98	THR	0	0.025	-0.073	14.321	0.091	0.091	0.000	0.000	0.000	0.000
149	A	98	THR	0	-0.113	0.009	13.109	-0.083	-0.083	0.000	0.000	0.000	0.000
150	A	99	LEU	0	0.011	-0.118	15.824	0.040	0.040	0.000	0.000	0.000	0.000
151	A	99	LEU	0	-0.135	0.087	13.824	-0.013	-0.013	0.000	0.000	0.000	0.000
152	A	100	LYS	0	0.117	-0.108	17.470	0.001	0.001	0.000	0.000	0.000	0.000
153	A	100	LYS	1	0.856	1.054	21.569	0.402	0.402	0.000	0.000	0.000	0.000
154	A	101	CYS	0	-0.001	-0.133	20.626	0.020	0.020	0.000	0.000	0.000	0.000
155	A	101	CYS	0	-0.076	0.139	19.242	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	102	SER	0	0.071	-0.041	21.783	-0.015	-0.015	0.000	0.000	0.000	0.000
157	A	102	SER	0	-0.008	0.069	26.288	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	103	SER	0	0.033	-0.061	23.698	-0.022	-0.022	0.000	0.000	0.000	0.000
159	A	103	SER	0	-0.037	0.048	25.096	0.001	0.001	0.000	0.000	0.000	0.000
160	A	104	GLU	0	0.003	-0.126	25.102	0.007	0.007	0.000	0.000	0.000	0.000
161	A	104	GLU	-1	-0.912	-0.823	28.190	-0.215	-0.215	0.000	0.000	0.000	0.000
162	A	105	GLN	0	0.122	-0.065	24.118	0.020	0.020	0.000	0.000	0.000	0.000
163	A	105	GLN	0	-0.123	0.077	22.703	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	106	ALA	0	0.105	-0.104	20.140	0.012	0.012	0.000	0.000	0.000	0.000
165	A	106	ALA	0	-0.085	0.085	19.307	-0.014	-0.014	0.000	0.000	0.000	0.000
166	A	107	GLU	0	0.046	-0.143	21.082	-0.012	-0.012	0.000	0.000	0.000	0.000
167	A	107	GLU	-1	-0.981	-0.815	22.760	-0.191	-0.191	0.000	0.000	0.000	0.000
168	A	108	VAL	0	0.048	-0.083	18.400	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	108	VAL	0	-0.114	0.051	16.776	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	109	ILE	0	0.066	-0.131	19.481	0.000	0.000	0.000	0.000	0.000	0.000
171	A	109	ILE	0	-0.051	0.141	21.986	0.004	0.004	0.000	0.000	0.000	0.000
172	A	110	ASN	0	0.146	-0.036	19.223	0.000	0.000	0.000	0.000	0.000	0.000
173	A	110	ASN	0	-0.174	0.024	18.744	-0.010	-0.010	0.000	0.000	0.000	0.000
174	A	111	GLN	0	0.001	-0.148	20.231	0.017	0.017	0.000	0.000	0.000	0.000
175	A	111	GLN	0	0.027	0.127	22.972	0.010	0.010	0.000	0.000	0.000	0.000
176	A	112	SER	0	0.137	-0.029	20.326	-0.018	-0.018	0.000	0.000	0.000	0.000
177	A	112	SER	0	-0.011	0.080	21.418	0.003	0.003	0.000	0.000	0.000	0.000
178	A	113	SER	0	0.026	-0.094	21.001	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	113	SER	0	-0.064	0.057	20.753	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	114	LEU	0	0.127	-0.082	22.876	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	114	LEU	0	-0.101	0.094	23.016	0.002	0.002	0.000	0.000	0.000	0.000
182	A	115	ASP	0	0.046	-0.116	25.032	0.006	0.006	0.000	0.000	0.000	0.000
183	A	115	ASP	-1	-0.999	-0.857	25.955	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	116	PHE	0	0.120	-0.063	25.222	0.003	0.003	0.000	0.000	0.000	0.000
185	A	116	PHE	0	-0.091	0.058	24.600	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	117	LEU	0	-0.024	-0.133	26.449	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	117	LEU	0	-0.031	0.119	24.889	0.000	0.000	0.000	0.000	0.000	0.000
188	A	118	LYS	0	0.085	-0.086	28.087	0.002	0.002	0.000	0.000	0.000	0.000
189	A	118	LYS	1	0.869	1.065	29.197	0.003	0.003	0.000	0.000	0.000	0.000
190	A	119	GLN	0	0.127	-0.081	30.710	0.006	0.006	0.000	0.000	0.000	0.000
191	A	119	GLN	0	-0.123	0.108	31.091	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	120	PRO	0	-0.005	-0.085	32.616	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	121	GLN	0	0.095	-0.014	33.820	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	121	GLN	0	-0.184	0.065	31.711	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	122	ASN	0	0.144	-0.079	35.014	0.004	0.004	0.000	0.000	0.000	0.000
196	A	122	ASN	0	-0.104	0.077	38.211	0.003	0.003	0.000	0.000	0.000	0.000
197	A	123	GLN	0	0.080	-0.092	36.065	0.004	0.004	0.000	0.000	0.000	0.000
198	A	123	GLN	0	-0.124	0.096	35.980	0.003	0.003	0.000	0.000	0.000	0.000
199	A	124	PRO	0	0.061	-0.052	33.415	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	125	HIS	0	-0.021	-0.066	29.690	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	125	HIS	1	0.782	1.010	28.965	0.100	0.100	0.000	0.000	0.000	0.000
202	A	126	PHE	0	0.005	-0.108	27.257	-0.011	-0.011	0.000	0.000	0.000	0.000
203	A	126	PHE	0	-0.093	0.106	25.280	0.000	0.000	0.000	0.000	0.000	0.000
204	A	127	ASP	0	0.147	-0.059	27.947	0.015	0.015	0.000	0.000	0.000	0.000
205	A	127	ASP	-1	-0.864	-0.822	28.184	-0.121	-0.121	0.000	0.000	0.000	0.000
206	A	128	VAL	0	0.038	-0.107	24.862	0.014	0.014	0.000	0.000	0.000	0.000
207	A	128	VAL	0	-0.060	0.093	23.056	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	129	VAL	0	0.050	-0.107	23.075	-0.020	-0.020	0.000	0.000	0.000	0.000
209	A	129	VAL	0	-0.019	0.115	23.136	0.002	0.002	0.000	0.000	0.000	0.000
210	A	130	PHE	0	0.014	-0.106	18.962	0.022	0.022	0.000	0.000	0.000	0.000
211	A	130	PHE	0	-0.062	0.069	18.272	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	131	LEU	0	0.051	-0.115	19.627	-0.020	-0.020	0.000	0.000	0.000	0.000
213	A	131	LEU	0	-0.080	0.111	21.475	0.002	0.002	0.000	0.000	0.000	0.000
214	A	132	ASP	0	0.042	-0.133	16.570	0.019	0.019	0.000	0.000	0.000	0.000
215	A	132	ASP	-1	-0.925	-0.807	14.285	-0.050	-0.050	0.000	0.000	0.000	0.000
216	A	133	PRO	0	-0.018	-0.101	15.874	0.018	0.018	0.000	0.000	0.000	0.000
217	A	134	PRO	0	0.033	-0.006	15.412	0.021	0.021	0.000	0.000	0.000	0.000
218	A	135	PHE	0	0.064	0.000	17.556	-0.037	-0.037	0.000	0.000	0.000	0.000
219	A	135	PHE	0	-0.056	0.088	18.031	0.006	0.006	0.000	0.000	0.000	0.000
220	A	136	HIS	0	0.042	-0.112	20.580	0.003	0.003	0.000	0.000	0.000	0.000
221	A	136	HIS	0	-0.084	0.097	20.397	0.003	0.003	0.000	0.000	0.000	0.000
222	A	137	PHE	0	0.051	-0.064	23.043	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	137	PHE	0	-0.090	0.087	21.920	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	138	ASN	0	0.146	-0.090	24.712	-0.011	-0.011	0.000	0.000	0.000	0.000
225	A	138	ASN	0	-0.075	0.080	27.797	0.006	0.006	0.000	0.000	0.000	0.000
226	A	139	LEU	0	0.153	-0.103	22.571	-0.014	-0.014	0.000	0.000	0.000	0.000
227	A	139	LEU	0	-0.088	0.134	20.632	0.000	0.000	0.000	0.000	0.000	0.000
228	A	140	ALA	0	0.125	-0.094	23.275	-0.017	-0.017	0.000	0.000	0.000	0.000
229	A	140	ALA	0	-0.050	0.114	22.321	0.002	0.002	0.000	0.000	0.000	0.000
230	A	141	GLU	0	0.036	-0.083	23.829	-0.015	-0.015	0.000	0.000	0.000	0.000
231	A	141	GLU	-1	-0.940	-0.881	27.963	0.037	0.037	0.000	0.000	0.000	0.000
232	A	142	GLN	0	0.089	-0.079	26.989	-0.009	-0.009	0.000	0.000	0.000	0.000
233	A	142	GLN	0	-0.120	0.058	26.458	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	143	ALA	0	0.096	-0.086	24.816	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	143	ALA	0	-0.073	0.094	24.176	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	144	ILE	0	-0.017	-0.128	26.269	-0.014	-0.014	0.000	0.000	0.000	0.000
237	A	144	ILE	0	-0.012	0.113	25.972	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	145	SER	0	0.054	-0.067	28.375	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	145	SER	0	-0.021	0.095	30.932	0.002	0.002	0.000	0.000	0.000	0.000
240	A	146	LEU	0	0.120	-0.083	29.668	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	146	LEU	0	-0.129	0.093	27.713	0.000	0.000	0.000	0.000	0.000	0.000
242	A	147	LEU	0	0.009	-0.123	29.072	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	147	LEU	0	-0.101	0.079	25.832	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	148	CYS	0	0.039	-0.133	29.954	-0.007	-0.007	0.000	0.000	0.000	0.000
245	A	148	CYS	0	-0.094	0.111	32.178	0.000	0.000	0.000	0.000	0.000	0.000
246	A	149	GLU	0	0.133	-0.091	33.382	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	149	GLU	-1	-1.065	-0.859	34.055	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	150	ASN	0	-0.002	-0.075	33.292	0.000	0.000	0.000	0.000	0.000	0.000
249	A	150	ASN	0	-0.166	0.042	31.965	0.001	0.001	0.000	0.000	0.000	0.000
250	A	151	ASN	0	0.237	-0.063	33.893	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	151	ASN	0	-0.166	0.045	35.837	0.001	0.001	0.000	0.000	0.000	0.000
252	A	152	TRP	0	0.145	-0.123	30.142	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	152	TRP	0	-0.125	0.100	28.752	-0.010	-0.010	0.000	0.000	0.000	0.000
254	A	153	LEU	0	0.029	-0.142	30.709	-0.014	-0.014	0.000	0.000	0.000	0.000
255	A	153	LEU	0	-0.028	0.146	28.197	0.000	0.000	0.000	0.000	0.000	0.000
256	A	154	LYS	0	0.130	-0.061	31.515	0.007	0.007	0.000	0.000	0.000	0.000
257	A	154	LYS	1	0.804	1.067	31.146	0.107	0.107	0.000	0.000	0.000	0.000
258	A	155	PRO	0	-0.005	-0.108	33.199	0.001	0.001	0.000	0.000	0.000	0.000
259	A	156	ASN	0	0.063	0.014	34.169	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	156	ASN	0	-0.119	0.065	34.437	0.004	0.004	0.000	0.000	0.000	0.000
261	A	157	ALA	0	0.187	-0.076	30.285	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	157	ALA	0	-0.082	0.116	29.205	0.000	0.000	0.000	0.000	0.000	0.000
263	A	158	LEU	0	0.046	-0.122	27.675	0.013	0.013	0.000	0.000	0.000	0.000
264	A	158	LEU	0	-0.094	0.096	26.883	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	159	ILE	0	0.042	-0.131	25.458	-0.015	-0.015	0.000	0.000	0.000	0.000
266	A	159	ILE	0	-0.059	0.132	25.247	0.001	0.001	0.000	0.000	0.000	0.000
267	A	160	TYR	0	0.154	-0.075	22.026	0.016	0.016	0.000	0.000	0.000	0.000
268	A	160	TYR	0	-0.229	-0.024	18.048	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	161	VAL	0	0.018	-0.119	21.822	-0.011	-0.011	0.000	0.000	0.000	0.000
270	A	161	VAL	0	-0.054	0.106	22.847	0.002	0.002	0.000	0.000	0.000	0.000
271	A	162	GLU	0	0.080	-0.136	18.915	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	162	GLU	-1	-0.889	-0.715	16.391	0.049	0.049	0.000	0.000	0.000	0.000
273	A	163	THR	0	-0.072	-0.076	20.384	0.006	0.006	0.000	0.000	0.000	0.000
274	A	163	THR	0	-0.041	0.050	22.758	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	164	GLU	0	0.204	-0.073	21.877	0.007	0.007	0.000	0.000	0.000	0.000
276	A	164	GLU	-1	-0.888	-0.799	22.255	0.223	0.223	0.000	0.000	0.000	0.000
277	A	165	LYS	0	0.054	-0.115	22.913	-0.021	-0.021	0.000	0.000	0.000	0.000
278	A	165	LYS	1	0.681	0.950	23.670	-0.176	-0.176	0.000	0.000	0.000	0.000
279	A	166	ASP	0	0.012	-0.176	24.747	-0.010	-0.010	0.000	0.000	0.000	0.000
280	A	166	ASP	-1	-0.886	-0.821	27.959	0.137	0.137	0.000	0.000	0.000	0.000
281	A	167	LYS	0	0.072	-0.100	28.223	-0.005	-0.005	0.000	0.000	0.000	0.000
282	A	167	LYS	1	0.799	1.009	29.283	-0.119	-0.119	0.000	0.000	0.000	0.000
283	A	168	PRO	0	-0.030	-0.015	26.981	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	169	LEU	0	-0.002	-0.067	29.053	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	169	LEU	0	-0.094	0.116	26.384	0.001	0.001	0.000	0.000	0.000	0.000
286	A	170	ILE	0	0.175	-0.056	30.216	0.002	0.002	0.000	0.000	0.000	0.000
287	A	170	ILE	0	-0.048	0.144	33.742	0.000	0.000	0.000	0.000	0.000	0.000
288	A	171	THR	0	-0.048	-0.094	32.556	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	171	THR	0	-0.050	0.051	33.544	0.001	0.001	0.000	0.000	0.000	0.000
290	A	172	PRO	0	0.085	-0.052	31.858	0.001	0.001	0.000	0.000	0.000	0.000
291	A	173	GLU	0	0.099	-0.072	34.856	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	173	GLU	-1	-1.011	-0.817	39.417	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	174	ASN	0	0.062	-0.054	37.140	0.000	0.000	0.000	0.000	0.000	0.000
294	A	174	ASN	0	-0.022	0.099	35.723	0.004	0.004	0.000	0.000	0.000	0.000
295	A	175	TRP	0	0.047	-0.115	33.628	-0.007	-0.007	0.000	0.000	0.000	0.000
296	A	175	TRP	0	-0.078	0.082	28.568	0.001	0.001	0.000	0.000	0.000	0.000
297	A	176	THR	0	0.016	-0.091	34.086	0.006	0.006	0.000	0.000	0.000	0.000
298	A	176	THR	0	-0.002	0.076	35.093	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	177	LEU	0	0.116	-0.115	31.625	-0.007	-0.007	0.000	0.000	0.000	0.000
300	A	177	LEU	0	-0.134	0.131	29.412	0.001	0.001	0.000	0.000	0.000	0.000
301	A	178	LEU	0	0.017	-0.124	30.986	0.004	0.004	0.000	0.000	0.000	0.000
302	A	178	LEU	0	-0.058	0.123	30.326	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	179	LYS	0	0.034	-0.106	28.388	0.002	0.002	0.000	0.000	0.000	0.000
304	A	179	LYS	1	0.809	1.006	27.350	0.018	0.018	0.000	0.000	0.000	0.000
305	A	180	GLU	0	0.179	-0.120	27.262	-0.005	-0.005	0.000	0.000	0.000	0.000
306	A	180	GLU	-1	-0.932	-0.774	28.016	0.041	0.041	0.000	0.000	0.000	0.000
307	A	181	LYS	0	-0.028	-0.074	25.517	0.001	0.001	0.000	0.000	0.000	0.000
308	A	181	LYS	1	0.813	1.001	24.518	0.000	0.000	0.000	0.000	0.000	0.000
309	A	182	THR	0	0.046	-0.069	24.323	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	182	THR	0	0.038	0.124	24.672	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	183	THR	0	0.022	-0.092	21.768	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	183	THR	0	-0.050	0.060	20.335	-0.008	-0.008	0.000	0.000	0.000	0.000
313	A	184	GLY	0	0.014	-0.084	20.915	0.018	0.018	0.000	0.000	0.000	0.000
314	A	185	ILE	0	0.110	-0.057	20.620	-0.019	-0.019	0.000	0.000	0.000	0.000
315	A	185	ILE	0	-0.057	0.132	17.573	0.004	0.004	0.000	0.000	0.000	0.000
316	A	186	VAL	0	0.107	-0.062	19.556	0.001	0.001	0.000	0.000	0.000	0.000
317	A	186	VAL	0	-0.046	0.122	17.489	0.004	0.004	0.000	0.000	0.000	0.000
318	A	187	SER	0	0.007	-0.097	20.931	-0.007	-0.007	0.000	0.000	0.000	0.000
319	A	187	SER	0	-0.026	0.086	24.487	0.001	0.001	0.000	0.000	0.000	0.000
320	A	188	TYR	0	0.095	-0.073	22.237	0.002	0.002	0.000	0.000	0.000	0.000
321	A	188	TYR	0	-0.173	0.049	17.736	0.002	0.002	0.000	0.000	0.000	0.000
322	A	189	ARG	0	0.042	-0.148	22.900	0.000	0.000	0.000	0.000	0.000	0.000
323	A	189	ARG	1	0.857	1.083	25.848	-0.049	-0.049	0.000	0.000	0.000	0.000
324	A	190	LEU	0	0.161	-0.066	24.522	-0.007	-0.007	0.000	0.000	0.000	0.000
325	A	190	LEU	0	-0.170	0.078	24.657	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	191	TYR	0	0.033	-0.128	26.799	0.006	0.006	0.000	0.000	0.000	0.000
327	A	191	TYR	0	-0.003	0.107	27.372	0.003	0.003	0.000	0.000	0.000	0.000
328	A	192	GLN	0	0.089	-0.069	29.222	-0.010	-0.010	0.000	0.000	0.000	0.000
329	A	192	GLN	0	-0.091	0.079	32.188	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	193	ASN	0	0.092	-0.074	31.917	0.009	0.009	0.000	0.000	0.000	0.000
331	A	193	ASN	0	-0.200	0.028	32.210	0.004	0.004	0.000	0.000	0.000	0.000
332	A	194	LEU	0	0.098	-0.094	33.641	-0.007	-0.007	0.000	0.000	0.000	0.000
333	A	194	LEU	0	-0.132	0.092	36.796	0.000	0.000	0.000	0.000	0.000	0.000
334	A	195	GLU	0	-0.104	-0.152	37.275	0.004	0.004	0.000	0.000	0.000	0.000
335	A	195	GLU	-1	-0.758	-0.872	36.281	-0.042	-0.042	0.000	0.000	0.000	0.000

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