FMO DATABASE

FMODB ID: K2ZV3

Calculation Name: 2FPH-X-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FPH

Chain ID: X

ChEMBL ID:

UniProt ID: Q8DNW3

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	313
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1723279.794876
FMO2-HF: Nuclear repulsion	1656904.453452
FMO2-HF: Total energy	-66375.341423
FMO2-MP2: Total energy	-66572.103433

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(X:5:GLY)

Summations of interaction energy for fragment #1(X:5: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.
-0.284	2.397	0.168	-1.199	-1.649	0.003

Interaction energy analysis for fragmet #1(X:5:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.036 / 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	X	6	ILE	0	-0.079	0.105	3.046	-0.176	0.355	0.101	-0.204	-0.428	0.001
4	X	7	TYR	0	0.027	-0.084	3.775	0.578	2.117	-0.014	-0.756	-0.769	0.003
5	X	7	TYR	0	-0.009	0.085	3.329	-0.614	-0.003	0.081	-0.239	-0.452	-0.001
6	X	8	GLN	0	0.118	-0.105	6.324	-0.109	-0.109	0.000	0.000	0.000	0.000
7	X	8	GLN	0	-0.082	0.099	10.616	0.075	0.075	0.000	0.000	0.000	0.000
8	X	9	HIS	0	0.085	-0.126	10.012	-0.099	-0.099	0.000	0.000	0.000	0.000
9	X	9	HIS	0	-0.126	0.109	11.693	-0.098	-0.098	0.000	0.000	0.000	0.000
10	X	10	PHE	0	0.096	-0.095	12.260	0.129	0.129	0.000	0.000	0.000	0.000
11	X	10	PHE	0	-0.073	0.111	10.108	-0.010	-0.010	0.000	0.000	0.000	0.000
12	X	11	SER	0	-0.021	-0.116	14.140	-0.030	-0.030	0.000	0.000	0.000	0.000
13	X	11	SER	0	0.002	0.115	17.958	0.029	0.029	0.000	0.000	0.000	0.000
14	X	12	ILE	0	0.127	-0.089	17.897	-0.013	-0.013	0.000	0.000	0.000	0.000
15	X	12	ILE	0	-0.078	0.076	20.830	0.002	0.002	0.000	0.000	0.000	0.000
16	X	13	GLU	0	0.042	-0.165	20.766	0.012	0.012	0.000	0.000	0.000	0.000
17	X	13	GLU	-1	-0.981	-0.815	21.322	-0.240	-0.240	0.000	0.000	0.000	0.000
18	X	14	ASP	0	0.075	-0.113	17.347	0.052	0.052	0.000	0.000	0.000	0.000
19	X	14	ASP	-1	-0.839	-0.778	16.250	-0.474	-0.474	0.000	0.000	0.000	0.000
20	X	15	ARG	0	-0.004	-0.071	18.580	0.002	0.002	0.000	0.000	0.000	0.000
21	X	15	ARG	1	0.893	1.065	18.680	0.354	0.354	0.000	0.000	0.000	0.000
22	X	16	PRO	0	0.065	-0.088	19.598	0.008	0.008	0.000	0.000	0.000	0.000
23	X	17	PHE	0	0.112	0.008	19.717	0.023	0.023	0.000	0.000	0.000	0.000
24	X	17	PHE	0	-0.090	0.097	16.677	0.013	0.013	0.000	0.000	0.000	0.000
25	X	18	LEU	0	0.069	-0.147	16.266	0.046	0.046	0.000	0.000	0.000	0.000
26	X	18	LEU	0	-0.096	0.137	13.827	-0.006	-0.006	0.000	0.000	0.000	0.000
27	X	19	ASP	0	0.149	-0.113	17.038	-0.005	-0.005	0.000	0.000	0.000	0.000
28	X	19	ASP	-1	-1.028	-0.835	20.009	-0.287	-0.287	0.000	0.000	0.000	0.000
29	X	20	LYS	0	0.016	-0.081	19.633	0.014	0.014	0.000	0.000	0.000	0.000
30	X	20	LYS	1	0.865	1.030	20.866	0.113	0.113	0.000	0.000	0.000	0.000
31	X	21	GLY	0	-0.021	-0.102	16.596	0.032	0.032	0.000	0.000	0.000	0.000
32	X	22	MET	0	0.110	0.023	16.101	0.044	0.044	0.000	0.000	0.000	0.000
33	X	22	MET	0	-0.076	0.097	13.996	-0.025	-0.025	0.000	0.000	0.000	0.000
34	X	23	GLU	0	0.085	-0.088	17.000	0.022	0.022	0.000	0.000	0.000	0.000
35	X	23	GLU	-1	-1.008	-0.878	21.245	-0.128	-0.128	0.000	0.000	0.000	0.000
36	X	24	TRP	0	0.058	-0.125	19.443	0.022	0.022	0.000	0.000	0.000	0.000
37	X	24	TRP	0	-0.090	0.076	18.488	-0.001	-0.001	0.000	0.000	0.000	0.000
38	X	25	ILE	0	0.104	-0.086	15.535	0.048	0.048	0.000	0.000	0.000	0.000
39	X	25	ILE	0	-0.112	0.121	12.825	-0.003	-0.003	0.000	0.000	0.000	0.000
40	X	26	LYS	0	0.185	-0.064	16.833	0.036	0.036	0.000	0.000	0.000	0.000
41	X	26	LYS	1	0.794	1.049	19.443	0.075	0.075	0.000	0.000	0.000	0.000
42	X	27	LYS	0	0.001	-0.128	19.368	0.012	0.012	0.000	0.000	0.000	0.000
43	X	27	LYS	1	0.917	1.066	21.585	0.033	0.033	0.000	0.000	0.000	0.000
44	X	28	VAL	0	0.124	-0.073	18.851	0.001	0.001	0.000	0.000	0.000	0.000
45	X	28	VAL	0	-0.084	0.140	17.969	0.001	0.001	0.000	0.000	0.000	0.000
46	X	29	GLU	0	0.065	-0.113	18.768	0.035	0.035	0.000	0.000	0.000	0.000
47	X	29	GLU	-1	-1.051	-0.865	15.420	-0.073	-0.073	0.000	0.000	0.000	0.000
48	X	30	ASP	0	0.096	-0.144	19.417	0.012	0.012	0.000	0.000	0.000	0.000
49	X	30	ASP	-1	-1.067	-0.874	23.051	-0.031	-0.031	0.000	0.000	0.000	0.000
50	X	31	SER	0	-0.025	-0.109	22.855	0.001	0.001	0.000	0.000	0.000	0.000
51	X	31	SER	0	-0.089	0.037	23.117	0.006	0.006	0.000	0.000	0.000	0.000
52	X	32	TYR	0	0.168	-0.011	21.280	0.003	0.003	0.000	0.000	0.000	0.000
53	X	32	TYR	0	-0.103	0.075	19.984	0.014	0.014	0.000	0.000	0.000	0.000
54	X	33	ALA	0	0.046	-0.208	22.362	0.022	0.022	0.000	0.000	0.000	0.000
55	X	33	ALA	0	-0.075	0.167	24.749	-0.003	-0.003	0.000	0.000	0.000	0.000
56	X	34	PRO	0	-0.007	-0.090	21.039	-0.002	-0.002	0.000	0.000	0.000	0.000
57	X	35	PHE	0	0.085	0.006	20.823	-0.017	-0.017	0.000	0.000	0.000	0.000
58	X	35	PHE	0	-0.094	0.067	20.481	-0.009	-0.009	0.000	0.000	0.000	0.000
59	X	36	LEU	0	0.143	-0.099	21.022	0.019	0.019	0.000	0.000	0.000	0.000
60	X	36	LEU	0	-0.140	0.143	23.246	-0.001	-0.001	0.000	0.000	0.000	0.000
61	X	37	THR	0	-0.075	-0.114	21.641	-0.019	-0.019	0.000	0.000	0.000	0.000
62	X	37	THR	0	-0.030	0.055	19.600	0.003	0.003	0.000	0.000	0.000	0.000
63	X	38	PRO	0	-0.070	-0.104	22.849	0.006	0.006	0.000	0.000	0.000	0.000
64	X	39	PHE	0	0.156	0.000	23.841	0.005	0.005	0.000	0.000	0.000	0.000
65	X	39	PHE	0	-0.083	0.155	25.900	0.000	0.000	0.000	0.000	0.000	0.000
66	X	40	ILE	0	-0.036	-0.115	21.559	-0.017	-0.017	0.000	0.000	0.000	0.000
67	X	40	ILE	0	-0.090	0.062	18.645	-0.010	-0.010	0.000	0.000	0.000	0.000
68	X	41	ASN	0	0.141	-0.002	22.225	0.020	0.020	0.000	0.000	0.000	0.000
69	X	41	ASN	0	-0.068	0.033	21.071	-0.013	-0.013	0.000	0.000	0.000	0.000
70	X	42	PRO	0	0.176	-0.043	19.138	-0.014	-0.014	0.000	0.000	0.000	0.000
71	X	43	HIS	0	0.053	-0.063	17.128	0.003	0.003	0.000	0.000	0.000	0.000
72	X	43	HIS	0	-0.122	0.092	16.294	0.030	0.030	0.000	0.000	0.000	0.000
73	X	44	GLN	0	0.101	-0.087	16.253	-0.048	-0.048	0.000	0.000	0.000	0.000
74	X	44	GLN	0	-0.112	0.104	19.380	0.023	0.023	0.000	0.000	0.000	0.000
75	X	45	GLU	0	0.123	-0.113	16.459	-0.034	-0.034	0.000	0.000	0.000	0.000
76	X	45	GLU	-1	-0.887	-0.765	15.581	0.107	0.107	0.000	0.000	0.000	0.000
77	X	46	LYS	0	0.033	-0.102	12.876	0.057	0.057	0.000	0.000	0.000	0.000
78	X	46	LYS	1	0.856	1.049	12.674	0.123	0.123	0.000	0.000	0.000	0.000
79	X	47	LEU	0	0.032	-0.163	11.706	-0.044	-0.044	0.000	0.000	0.000	0.000
80	X	47	LEU	0	-0.139	0.131	13.280	-0.003	-0.003	0.000	0.000	0.000	0.000
81	X	48	LEU	0	0.225	-0.074	11.979	-0.107	-0.107	0.000	0.000	0.000	0.000
82	X	48	LEU	0	-0.099	0.126	14.516	0.003	0.003	0.000	0.000	0.000	0.000
83	X	49	LYS	0	0.123	-0.086	11.255	0.004	0.004	0.000	0.000	0.000	0.000
84	X	49	LYS	1	0.755	1.021	10.339	-0.278	-0.278	0.000	0.000	0.000	0.000
85	X	50	ILE	0	0.075	-0.104	7.632	0.291	0.291	0.000	0.000	0.000	0.000
86	X	50	ILE	0	-0.118	0.101	6.793	-0.054	-0.054	0.000	0.000	0.000	0.000
87	X	51	LEU	0	0.075	-0.095	7.490	-0.184	-0.184	0.000	0.000	0.000	0.000
88	X	51	LEU	0	-0.137	0.086	10.823	-0.008	-0.008	0.000	0.000	0.000	0.000
89	X	52	ALA	0	0.178	-0.094	9.597	-0.078	-0.078	0.000	0.000	0.000	0.000
90	X	52	ALA	0	-0.070	0.136	10.920	0.014	0.014	0.000	0.000	0.000	0.000
91	X	53	LYS	0	0.080	-0.065	6.270	0.038	0.038	0.000	0.000	0.000	0.000
92	X	53	LYS	1	0.806	1.024	5.196	-1.210	-1.210	0.000	0.000	0.000	0.000
93	X	54	THR	0	0.046	-0.076	5.602	0.436	0.436	0.000	0.000	0.000	0.000
94	X	54	THR	0	-0.142	0.030	6.416	-0.369	-0.369	0.000	0.000	0.000	0.000
95	X	55	TYR	0	-0.120	-0.069	6.565	-0.027	-0.027	0.000	0.000	0.000	0.000
96	X	55	TYR	0	-0.077	0.048	10.831	-0.080	-0.080	0.000	0.000	0.000	0.000
97	X	56	GLY	0	0.151	-0.074	8.853	0.014	0.014	0.000	0.000	0.000	0.000
98	X	57	LEU	0	-0.007	-0.055	9.411	0.044	0.044	0.000	0.000	0.000	0.000
99	X	57	LEU	0	-0.063	0.105	12.725	-0.018	-0.018	0.000	0.000	0.000	0.000
100	X	58	ALA	0	0.173	-0.131	11.562	0.097	0.097	0.000	0.000	0.000	0.000
101	X	58	ALA	0	-0.078	0.177	14.340	0.001	0.001	0.000	0.000	0.000	0.000
102	X	59	CYS	0	0.133	-0.119	13.466	-0.117	-0.117	0.000	0.000	0.000	0.000
103	X	59	CYS	0	-0.193	0.057	12.779	-0.034	-0.034	0.000	0.000	0.000	0.000
104	X	60	SER	0	0.011	-0.051	14.537	0.091	0.091	0.000	0.000	0.000	0.000
105	X	60	SER	0	-0.018	0.078	17.671	-0.008	-0.008	0.000	0.000	0.000	0.000
106	X	61	SER	0	0.066	-0.094	17.060	-0.044	-0.044	0.000	0.000	0.000	0.000
107	X	61	SER	0	-0.100	0.029	17.051	-0.008	-0.008	0.000	0.000	0.000	0.000
108	X	62	SER	0	0.060	-0.065	18.537	0.031	0.031	0.000	0.000	0.000	0.000
109	X	62	SER	0	0.006	0.094	23.319	-0.010	-0.010	0.000	0.000	0.000	0.000
110	X	63	GLY	0	-0.003	-0.091	20.568	-0.003	-0.003	0.000	0.000	0.000	0.000
111	X	64	GLU	0	-0.051	-0.041	18.617	-0.013	-0.013	0.000	0.000	0.000	0.000
112	X	64	GLU	-1	-0.896	-0.830	15.508	0.438	0.438	0.000	0.000	0.000	0.000
113	X	65	PHE	0	0.027	-0.104	19.805	0.026	0.026	0.000	0.000	0.000	0.000
114	X	65	PHE	0	-0.075	0.070	20.354	-0.002	-0.002	0.000	0.000	0.000	0.000
115	X	66	VAL	0	0.024	-0.098	23.469	-0.002	-0.002	0.000	0.000	0.000	0.000
116	X	66	VAL	0	-0.059	0.090	26.258	-0.003	-0.003	0.000	0.000	0.000	0.000
117	X	67	SER	0	0.027	-0.074	23.497	-0.001	-0.001	0.000	0.000	0.000	0.000
118	X	67	SER	0	-0.017	0.060	24.025	-0.002	-0.002	0.000	0.000	0.000	0.000
119	X	68	SER	0	-0.008	-0.088	23.499	-0.008	-0.008	0.000	0.000	0.000	0.000
120	X	68	SER	0	-0.041	0.075	24.431	0.007	0.007	0.000	0.000	0.000	0.000
121	X	69	GLU	0	0.123	-0.068	23.121	0.010	0.010	0.000	0.000	0.000	0.000
122	X	69	GLU	-1	-1.073	-0.888	23.635	0.014	0.014	0.000	0.000	0.000	0.000
123	X	70	TYR	0	0.071	-0.105	22.691	-0.006	-0.006	0.000	0.000	0.000	0.000
124	X	70	TYR	0	-0.149	0.057	25.021	-0.012	-0.012	0.000	0.000	0.000	0.000
125	X	71	VAL	0	-0.021	-0.130	21.498	0.009	0.009	0.000	0.000	0.000	0.000
126	X	71	VAL	0	-0.043	0.128	19.462	0.002	0.002	0.000	0.000	0.000	0.000
127	X	72	ARG	0	0.067	-0.110	22.706	-0.026	-0.026	0.000	0.000	0.000	0.000
128	X	72	ARG	1	0.821	1.045	23.985	-0.053	-0.053	0.000	0.000	0.000	0.000
129	X	73	VAL	0	0.058	-0.062	18.605	0.027	0.027	0.000	0.000	0.000	0.000
130	X	73	VAL	0	-0.090	0.040	16.505	-0.004	-0.004	0.000	0.000	0.000	0.000
131	X	74	LEU	0	0.130	-0.135	19.178	-0.038	-0.038	0.000	0.000	0.000	0.000
132	X	74	LEU	0	-0.082	0.179	20.185	0.002	0.002	0.000	0.000	0.000	0.000
133	X	75	LEU	0	0.115	-0.091	16.586	0.056	0.056	0.000	0.000	0.000	0.000
134	X	75	LEU	0	-0.092	0.074	14.735	-0.012	-0.012	0.000	0.000	0.000	0.000
135	X	76	TYR	0	0.017	-0.125	16.551	-0.047	-0.047	0.000	0.000	0.000	0.000
136	X	76	TYR	0	-0.055	0.121	17.137	0.019	0.019	0.000	0.000	0.000	0.000
137	X	77	PRO	0	0.020	-0.094	16.534	0.051	0.051	0.000	0.000	0.000	0.000
138	X	78	ASP	0	0.193	-0.005	17.551	-0.023	-0.023	0.000	0.000	0.000	0.000
139	X	78	ASP	-1	-1.055	-0.845	15.312	0.627	0.627	0.000	0.000	0.000	0.000
140	X	79	TYR	0	0.064	-0.085	18.145	0.019	0.019	0.000	0.000	0.000	0.000
141	X	79	TYR	0	-0.163	0.043	21.805	-0.005	-0.005	0.000	0.000	0.000	0.000
142	X	80	PHE	0	0.065	-0.078	20.824	-0.013	-0.013	0.000	0.000	0.000	0.000
143	X	80	PHE	0	-0.082	0.099	20.928	-0.006	-0.006	0.000	0.000	0.000	0.000
144	X	81	GLN	0	0.023	-0.120	20.468	0.044	0.044	0.000	0.000	0.000	0.000
145	X	81	GLN	0	-0.059	0.074	24.118	0.001	0.001	0.000	0.000	0.000	0.000
146	X	82	PRO	0	-0.053	-0.116	19.777	-0.017	-0.017	0.000	0.000	0.000	0.000
147	X	83	GLU	0	0.080	-0.024	23.128	0.024	0.024	0.000	0.000	0.000	0.000
148	X	83	GLU	-1	-0.995	-0.840	26.947	0.169	0.169	0.000	0.000	0.000	0.000
149	X	84	PHE	0	0.143	-0.097	25.581	-0.005	-0.005	0.000	0.000	0.000	0.000
150	X	84	PHE	0	-0.109	0.090	25.350	-0.001	-0.001	0.000	0.000	0.000	0.000
151	X	85	SER	0	0.000	-0.077	26.559	-0.010	-0.010	0.000	0.000	0.000	0.000
152	X	85	SER	0	-0.034	0.067	30.190	0.002	0.002	0.000	0.000	0.000	0.000
153	X	86	ASP	0	0.143	-0.096	25.871	-0.020	-0.020	0.000	0.000	0.000	0.000
154	X	86	ASP	-1	-0.950	-0.813	25.166	0.174	0.174	0.000	0.000	0.000	0.000
155	X	87	PHE	0	0.025	-0.106	25.442	-0.006	-0.006	0.000	0.000	0.000	0.000
156	X	87	PHE	0	-0.082	0.083	20.667	-0.004	-0.004	0.000	0.000	0.000	0.000
157	X	88	GLU	0	0.080	-0.105	26.106	-0.013	-0.013	0.000	0.000	0.000	0.000
158	X	88	GLU	-1	-1.034	-0.859	29.016	0.067	0.067	0.000	0.000	0.000	0.000
159	X	89	ILE	0	0.096	-0.110	29.033	-0.014	-0.014	0.000	0.000	0.000	0.000
160	X	89	ILE	0	-0.093	0.084	25.770	0.000	0.000	0.000	0.000	0.000	0.000
161	X	90	SER	0	0.156	-0.061	30.212	0.009	0.009	0.000	0.000	0.000	0.000
162	X	90	SER	0	-0.101	0.042	34.838	-0.004	-0.004	0.000	0.000	0.000	0.000
163	X	91	LEU	0	0.092	-0.130	33.339	-0.005	-0.005	0.000	0.000	0.000	0.000
164	X	91	LEU	0	-0.116	0.135	33.004	0.001	0.001	0.000	0.000	0.000	0.000
165	X	92	GLN	0	-0.011	-0.108	34.647	0.002	0.002	0.000	0.000	0.000	0.000
166	X	92	GLN	0	-0.031	0.089	37.024	-0.005	-0.005	0.000	0.000	0.000	0.000
167	X	93	GLU	0	0.137	-0.114	37.986	-0.002	-0.002	0.000	0.000	0.000	0.000
168	X	93	GLU	-1	-0.911	-0.810	40.486	0.040	0.040	0.000	0.000	0.000	0.000
169	X	94	ILE	0	0.038	-0.111	40.296	0.000	0.000	0.000	0.000	0.000	0.000
170	X	94	ILE	0	-0.114	0.093	39.011	-0.001	-0.001	0.000	0.000	0.000	0.000
171	X	95	VAL	0	0.080	-0.118	42.319	-0.001	-0.001	0.000	0.000	0.000	0.000
172	X	95	VAL	0	-0.104	0.107	44.406	0.000	0.000	0.000	0.000	0.000	0.000
173	X	96	TYR	0	0.088	-0.119	45.638	-0.001	-0.001	0.000	0.000	0.000	0.000
174	X	96	TYR	0	-0.174	0.125	48.956	0.000	0.000	0.000	0.000	0.000	0.000
175	X	97	SER	0	0.114	0.002	44.612	-0.002	-0.002	0.000	0.000	0.000	0.000
176	X	97	SER	0	-0.087	-0.016	46.395	0.000	0.000	0.000	0.000	0.000	0.000
177	X	98	ASN	0	0.269	-0.032	42.897	0.000	0.000	0.000	0.000	0.000	0.000
178	X	98	ASN	0	-0.100	0.181	39.685	0.002	0.002	0.000	0.000	0.000	0.000
179	X	99	LYS	0	0.074	-0.148	44.239	-0.001	-0.001	0.000	0.000	0.000	0.000
180	X	99	LYS	1	0.773	1.018	44.840	-0.011	-0.011	0.000	0.000	0.000	0.000
181	X	100	PHE	0	0.126	-0.033	41.660	0.002	0.002	0.000	0.000	0.000	0.000
182	X	100	PHE	0	-0.144	0.039	41.436	0.000	0.000	0.000	0.000	0.000	0.000
183	X	101	GLU	0	0.147	-0.070	36.878	0.002	0.002	0.000	0.000	0.000	0.000
184	X	101	GLU	-1	-0.879	-0.779	33.904	-0.006	-0.006	0.000	0.000	0.000	0.000
185	X	102	TYR	0	0.119	-0.109	38.097	-0.001	-0.001	0.000	0.000	0.000	0.000
186	X	102	TYR	0	-0.067	0.093	36.964	-0.001	-0.001	0.000	0.000	0.000	0.000
187	X	103	LEU	0	-0.013	-0.127	39.285	-0.003	-0.003	0.000	0.000	0.000	0.000
188	X	103	LEU	0	-0.065	0.096	43.136	0.000	0.000	0.000	0.000	0.000	0.000
189	X	104	THR	0	0.068	-0.023	39.779	-0.002	-0.002	0.000	0.000	0.000	0.000
190	X	104	THR	0	-0.048	-0.045	38.409	0.001	0.001	0.000	0.000	0.000	0.000
191	X	105	HIS	0	0.174	-0.064	36.935	0.002	0.002	0.000	0.000	0.000	0.000
192	X	105	HIS	0	-0.037	0.123	33.363	0.003	0.003	0.000	0.000	0.000	0.000
193	X	106	ALA	0	0.152	-0.094	37.785	-0.002	-0.002	0.000	0.000	0.000	0.000
194	X	106	ALA	0	-0.155	0.081	41.082	0.000	0.000	0.000	0.000	0.000	0.000
195	X	107	LYS	0	-0.064	-0.145	40.507	-0.003	-0.003	0.000	0.000	0.000	0.000
196	X	107	LYS	1	0.761	1.028	42.324	0.012	0.012	0.000	0.000	0.000	0.000
197	X	108	ILE	0	0.143	-0.041	38.330	0.000	0.000	0.000	0.000	0.000	0.000
198	X	108	ILE	0	-0.080	0.120	36.522	0.001	0.001	0.000	0.000	0.000	0.000
199	X	109	LEU	0	0.060	-0.121	37.880	0.002	0.002	0.000	0.000	0.000	0.000
200	X	109	LEU	0	-0.102	0.093	34.774	-0.002	-0.002	0.000	0.000	0.000	0.000
201	X	110	GLY	0	0.091	-0.060	38.588	-0.003	-0.003	0.000	0.000	0.000	0.000
202	X	111	THR	0	-0.173	-0.075	42.309	-0.003	-0.003	0.000	0.000	0.000	0.000
203	X	111	THR	0	-0.097	0.050	43.148	0.000	0.000	0.000	0.000	0.000	0.000
204	X	112	VAL	0	0.106	-0.093	44.667	-0.002	-0.002	0.000	0.000	0.000	0.000
205	X	112	VAL	0	-0.062	0.096	47.148	0.000	0.000	0.000	0.000	0.000	0.000
206	X	113	ILE	0	-0.013	-0.100	47.577	-0.001	-0.001	0.000	0.000	0.000	0.000
207	X	113	ILE	0	-0.115	0.050	47.981	0.000	0.000	0.000	0.000	0.000	0.000
208	X	114	ASN	0	0.098	-0.114	46.968	-0.001	-0.001	0.000	0.000	0.000	0.000
209	X	114	ASN	0	-0.082	0.109	47.505	0.001	0.001	0.000	0.000	0.000	0.000
210	X	115	GLN	0	0.083	-0.073	45.837	0.000	0.000	0.000	0.000	0.000	0.000
211	X	115	GLN	0	-0.091	0.053	45.290	0.000	0.000	0.000	0.000	0.000	0.000
212	X	116	LEU	0	0.039	-0.079	42.162	0.000	0.000	0.000	0.000	0.000	0.000
213	X	116	LEU	0	-0.060	0.124	41.031	0.000	0.000	0.000	0.000	0.000	0.000
214	X	117	GLY	0	0.126	-0.038	40.608	-0.002	-0.002	0.000	0.000	0.000	0.000
215	X	118	ILE	0	0.036	-0.052	37.465	-0.002	-0.002	0.000	0.000	0.000	0.000
216	X	118	ILE	0	-0.093	0.128	35.422	0.001	0.001	0.000	0.000	0.000	0.000
217	X	119	GLU	0	0.133	-0.081	33.512	-0.001	-0.001	0.000	0.000	0.000	0.000
218	X	119	GLU	-1	-1.019	-0.869	32.618	-0.031	-0.031	0.000	0.000	0.000	0.000
219	X	120	ARG	0	0.155	-0.049	30.995	0.007	0.007	0.000	0.000	0.000	0.000
220	X	120	ARG	1	0.873	1.032	26.009	0.067	0.067	0.000	0.000	0.000	0.000
221	X	121	LYS	0	0.051	-0.080	28.302	0.004	0.004	0.000	0.000	0.000	0.000
222	X	121	LYS	1	0.818	1.022	23.364	0.067	0.067	0.000	0.000	0.000	0.000
223	X	122	LEU	0	0.013	-0.110	28.765	0.006	0.006	0.000	0.000	0.000	0.000
224	X	122	LEU	0	-0.029	0.108	31.295	0.001	0.001	0.000	0.000	0.000	0.000
225	X	123	PHE	0	-0.011	-0.106	30.890	0.009	0.009	0.000	0.000	0.000	0.000
226	X	123	PHE	0	-0.054	0.091	32.715	-0.002	-0.002	0.000	0.000	0.000	0.000
227	X	124	GLY	0	0.028	-0.108	28.435	-0.006	-0.006	0.000	0.000	0.000	0.000
228	X	125	ASP	0	0.092	-0.036	28.927	-0.010	-0.010	0.000	0.000	0.000	0.000
229	X	125	ASP	-1	-0.803	-0.760	27.621	0.029	0.029	0.000	0.000	0.000	0.000
230	X	126	ILE	0	0.015	-0.089	30.233	0.006	0.006	0.000	0.000	0.000	0.000
231	X	126	ILE	0	-0.112	0.066	33.968	-0.001	-0.001	0.000	0.000	0.000	0.000
232	X	127	LEU	0	0.104	-0.132	33.488	-0.005	-0.005	0.000	0.000	0.000	0.000
233	X	127	LEU	0	-0.094	0.133	30.751	0.001	0.001	0.000	0.000	0.000	0.000
234	X	128	VAL	0	0.101	-0.113	34.654	0.002	0.002	0.000	0.000	0.000	0.000
235	X	128	VAL	0	-0.105	0.060	37.357	-0.001	-0.001	0.000	0.000	0.000	0.000
236	X	129	ASP	0	0.027	-0.070	36.591	-0.003	-0.003	0.000	0.000	0.000	0.000
237	X	129	ASP	-1	-0.923	-0.824	35.814	0.024	0.024	0.000	0.000	0.000	0.000
238	X	130	GLU	0	-0.002	-0.130	38.660	-0.004	-0.004	0.000	0.000	0.000	0.000
239	X	130	GLU	-1	-0.964	-0.851	39.042	0.032	0.032	0.000	0.000	0.000	0.000
240	X	131	GLU	0	0.026	-0.151	42.087	-0.004	-0.004	0.000	0.000	0.000	0.000
241	X	131	GLU	-1	-0.951	-0.853	44.074	0.025	0.025	0.000	0.000	0.000	0.000
242	X	132	ARG	0	0.032	-0.092	41.965	-0.002	-0.002	0.000	0.000	0.000	0.000
243	X	132	ARG	1	0.882	1.078	41.076	-0.031	-0.031	0.000	0.000	0.000	0.000
244	X	133	ALA	0	0.164	-0.117	39.147	-0.001	-0.001	0.000	0.000	0.000	0.000
245	X	133	ALA	0	-0.072	0.111	39.793	-0.001	-0.001	0.000	0.000	0.000	0.000
246	X	134	GLN	0	0.007	-0.156	36.663	0.000	0.000	0.000	0.000	0.000	0.000
247	X	134	GLN	0	-0.022	0.131	35.741	0.002	0.002	0.000	0.000	0.000	0.000
248	X	135	ILE	0	0.041	-0.069	34.502	-0.003	-0.003	0.000	0.000	0.000	0.000
249	X	135	ILE	0	-0.118	0.068	34.281	-0.002	-0.002	0.000	0.000	0.000	0.000
250	X	136	MET	0	0.121	-0.079	30.784	0.003	0.003	0.000	0.000	0.000	0.000
251	X	136	MET	0	-0.116	0.103	29.163	0.002	0.002	0.000	0.000	0.000	0.000
252	X	137	ILE	0	0.048	-0.119	31.908	-0.008	-0.008	0.000	0.000	0.000	0.000
253	X	137	ILE	0	-0.069	0.116	34.354	-0.001	-0.001	0.000	0.000	0.000	0.000
254	X	138	ASN	0	0.245	-0.032	30.934	0.009	0.009	0.000	0.000	0.000	0.000
255	X	138	ASN	0	-0.155	0.071	30.241	0.004	0.004	0.000	0.000	0.000	0.000
256	X	139	GLN	0	0.072	-0.158	31.780	-0.007	-0.007	0.000	0.000	0.000	0.000
257	X	139	GLN	0	-0.084	0.133	32.369	0.002	0.002	0.000	0.000	0.000	0.000
258	X	140	GLN	0	0.067	-0.040	33.294	0.001	0.001	0.000	0.000	0.000	0.000
259	X	140	GLN	0	-0.075	0.077	31.844	-0.007	-0.007	0.000	0.000	0.000	0.000
260	X	141	PHE	0	0.001	-0.110	34.949	-0.002	-0.002	0.000	0.000	0.000	0.000
261	X	141	PHE	0	-0.118	0.073	32.706	-0.001	-0.001	0.000	0.000	0.000	0.000
262	X	142	LEU	0	0.226	-0.098	36.862	-0.004	-0.004	0.000	0.000	0.000	0.000
263	X	142	LEU	0	-0.084	0.127	37.902	0.000	0.000	0.000	0.000	0.000	0.000
264	X	143	LEU	0	0.031	-0.145	38.792	-0.001	-0.001	0.000	0.000	0.000	0.000
265	X	143	LEU	0	-0.058	0.137	42.128	0.000	0.000	0.000	0.000	0.000	0.000
266	X	144	LEU	0	0.167	-0.060	40.181	-0.001	-0.001	0.000	0.000	0.000	0.000
267	X	144	LEU	0	-0.143	0.095	39.041	0.000	0.000	0.000	0.000	0.000	0.000
268	X	145	PHE	0	0.006	-0.103	39.462	-0.004	-0.004	0.000	0.000	0.000	0.000
269	X	145	PHE	0	-0.057	0.068	35.552	0.000	0.000	0.000	0.000	0.000	0.000
270	X	146	GLN	0	0.119	-0.103	40.753	-0.002	-0.002	0.000	0.000	0.000	0.000
271	X	146	GLN	0	-0.085	0.084	41.307	0.000	0.000	0.000	0.000	0.000	0.000
272	X	147	ASP	0	0.033	-0.124	43.294	0.000	0.000	0.000	0.000	0.000	0.000
273	X	147	ASP	-1	-1.017	-0.856	45.735	0.018	0.018	0.000	0.000	0.000	0.000
274	X	148	GLY	0	-0.038	-0.123	44.227	-0.002	-0.002	0.000	0.000	0.000	0.000
275	X	149	LEU	0	0.126	-0.011	42.975	-0.003	-0.003	0.000	0.000	0.000	0.000
276	X	149	LEU	0	-0.115	0.103	40.634	0.000	0.000	0.000	0.000	0.000	0.000
277	X	150	LYS	0	0.086	-0.095	44.367	0.003	0.003	0.000	0.000	0.000	0.000
278	X	150	LYS	1	0.843	1.081	47.481	-0.015	-0.015	0.000	0.000	0.000	0.000
279	X	151	LYS	0	0.041	-0.094	47.310	0.001	0.001	0.000	0.000	0.000	0.000
280	X	151	LYS	1	0.824	1.033	49.453	0.003	0.003	0.000	0.000	0.000	0.000
281	X	152	ILE	0	0.146	-0.163	45.494	-0.002	-0.002	0.000	0.000	0.000	0.000
282	X	152	ILE	0	-0.108	0.231	43.583	-0.001	-0.001	0.000	0.000	0.000	0.000
283	X	153	GLY	0	0.053	-0.114	46.771	0.000	0.000	0.000	0.000	0.000	0.000
284	X	154	ARG	0	0.017	-0.024	49.094	-0.002	-0.002	0.000	0.000	0.000	0.000
285	X	154	ARG	1	0.867	1.047	51.716	0.005	0.005	0.000	0.000	0.000	0.000
286	X	155	ILE	0	-0.026	-0.128	50.428	0.000	0.000	0.000	0.000	0.000	0.000
287	X	155	ILE	0	-0.091	0.136	47.718	0.000	0.000	0.000	0.000	0.000	0.000
288	X	156	PRO	0	0.021	-0.119	49.590	-0.001	-0.001	0.000	0.000	0.000	0.000
289	X	157	VAL	0	0.059	0.006	46.305	0.001	0.001	0.000	0.000	0.000	0.000
290	X	157	VAL	0	-0.021	0.119	44.849	0.000	0.000	0.000	0.000	0.000	0.000
291	X	158	SER	0	0.051	-0.105	46.731	-0.002	-0.002	0.000	0.000	0.000	0.000
292	X	158	SER	0	-0.045	0.062	47.237	0.000	0.000	0.000	0.000	0.000	0.000
293	X	159	LEU	0	0.024	-0.116	42.313	0.001	0.001	0.000	0.000	0.000	0.000
294	X	159	LEU	0	-0.070	0.127	39.904	0.000	0.000	0.000	0.000	0.000	0.000
295	X	160	GLU	0	0.072	-0.126	42.369	-0.001	-0.001	0.000	0.000	0.000	0.000
296	X	160	GLU	-1	-0.958	-0.830	43.415	0.034	0.034	0.000	0.000	0.000	0.000
297	X	161	GLU	0	0.085	-0.077	39.018	-0.001	-0.001	0.000	0.000	0.000	0.000
298	X	161	GLU	-1	-0.952	-0.843	37.014	0.063	0.063	0.000	0.000	0.000	0.000
299	X	162	ARG	0	-0.006	-0.167	37.989	-0.002	-0.002	0.000	0.000	0.000	0.000
300	X	162	ARG	1	0.857	1.114	37.645	-0.044	-0.044	0.000	0.000	0.000	0.000
301	X	163	PRO	0	0.017	-0.078	35.675	0.003	0.003	0.000	0.000	0.000	0.000
302	X	164	PHE	0	0.144	0.022	31.390	-0.006	-0.006	0.000	0.000	0.000	0.000
303	X	164	PHE	0	-0.042	0.100	30.128	0.002	0.002	0.000	0.000	0.000	0.000
304	X	165	THR	0	0.028	-0.060	32.540	0.002	0.002	0.000	0.000	0.000	0.000
305	X	165	THR	0	-0.020	0.018	34.849	0.002	0.002	0.000	0.000	0.000	0.000
306	X	166	GLU	0	-0.049	-0.086	34.294	0.002	0.002	0.000	0.000	0.000	0.000
307	X	166	GLU	-1	-0.994	-0.876	37.607	0.056	0.056	0.000	0.000	0.000	0.000
308	X	167	LYS	0	0.150	-0.072	32.844	-0.008	-0.008	0.000	0.000	0.000	0.000
309	X	167	LYS	1	0.759	1.034	28.846	-0.076	-0.076	0.000	0.000	0.000	0.000
310	X	168	ILE	0	0.056	-0.121	34.124	0.006	0.006	0.000	0.000	0.000	0.000
311	X	168	ILE	0	-0.079	0.092	34.986	-0.001	-0.001	0.000	0.000	0.000	0.000
312	X	169	ASP	0	-0.107	-0.146	30.842	0.003	0.003	0.000	0.000	0.000	0.000
313	X	169	ASP	-1	-0.830	-0.899	33.046	0.049	0.049	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(X:5:GLY)