FMO DATABASE

FMODB ID: N9Y9Q

Calculation Name: 2FP3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FP3

Chain ID: A

ChEMBL ID:

UniProt ID: Q9XYF4

Base Structure: X-ray

Registration Date: 2023-09-20

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	254
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3482927.923388
FMO2-HF: Nuclear repulsion	3380522.144191
FMO2-HF: Total energy	-102405.779197
FMO2-MP2: Total energy	-102699.469423

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:157:ALA)

Summations of interaction energy for fragment #1(A:157:ALA)

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.
-1.286	0.522	0.26	-0.688	-1.379	0.001

Interaction energy analysis for fragmet #1(A:157:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : -0.005

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	159	THR	0	0.003	0.004	3.795	-0.837	0.384	-0.012	-0.474	-0.734	0.001
4	A	160	PRO	0	-0.047	-0.014	6.044	0.255	0.255	0.000	0.000	0.000	0.000
5	A	161	TYR	0	-0.001	-0.007	9.588	-0.099	-0.099	0.000	0.000	0.000	0.000
6	A	162	VAL	0	-0.021	-0.005	11.992	0.076	0.076	0.000	0.000	0.000	0.000
7	A	163	GLY	0	0.023	0.002	14.264	-0.027	-0.027	0.000	0.000	0.000	0.000
8	A	164	VAL	0	-0.011	0.001	17.498	0.017	0.017	0.000	0.000	0.000	0.000
9	A	165	VAL	0	-0.034	-0.019	19.343	-0.015	-0.015	0.000	0.000	0.000	0.000
10	A	166	ASP	-1	-0.960	-0.954	22.235	-0.084	-0.084	0.000	0.000	0.000	0.000
11	A	167	GLY	0	0.058	-0.001	25.548	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	168	PRO	0	-0.065	-0.036	27.467	0.003	0.003	0.000	0.000	0.000	0.000
13	A	169	GLU	-1	-0.909	-0.936	29.166	-0.028	-0.028	0.000	0.000	0.000	0.000
14	A	170	VAL	0	0.005	0.010	26.856	0.004	0.004	0.000	0.000	0.000	0.000
15	A	171	LYS	1	0.908	0.968	30.144	0.008	0.008	0.000	0.000	0.000	0.000
16	A	172	LYS	1	0.971	0.979	28.315	0.029	0.029	0.000	0.000	0.000	0.000
17	A	173	SER	0	-0.017	-0.015	31.330	0.001	0.001	0.000	0.000	0.000	0.000
18	A	174	LYS	1	0.909	0.953	33.206	0.001	0.001	0.000	0.000	0.000	0.000
19	A	175	LYS	1	0.972	0.982	34.394	-0.019	-0.019	0.000	0.000	0.000	0.000
20	A	176	ILE	0	-0.023	0.006	30.279	0.000	0.000	0.000	0.000	0.000	0.000
21	A	177	HIS	0	-0.051	-0.038	33.169	0.001	0.001	0.000	0.000	0.000	0.000
22	A	178	GLY	0	0.033	-0.001	33.819	0.005	0.005	0.000	0.000	0.000	0.000
23	A	179	GLY	0	0.013	0.027	36.215	0.001	0.001	0.000	0.000	0.000	0.000
24	A	180	ASP	-1	-0.933	-0.951	38.475	0.024	0.024	0.000	0.000	0.000	0.000
25	A	181	SER	0	-0.090	-0.073	40.704	0.000	0.000	0.000	0.000	0.000	0.000
26	A	182	ALA	0	-0.030	-0.007	41.239	0.000	0.000	0.000	0.000	0.000	0.000
27	A	183	ILE	0	0.049	0.021	41.165	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	184	LEU	0	-0.019	0.007	37.241	0.003	0.003	0.000	0.000	0.000	0.000
29	A	185	GLY	0	-0.009	-0.002	35.535	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	186	THR	0	0.005	-0.010	31.772	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	187	TYR	0	-0.077	-0.047	27.406	0.003	0.003	0.000	0.000	0.000	0.000
32	A	188	LYS	1	0.874	0.922	24.538	-0.105	-0.105	0.000	0.000	0.000	0.000
33	A	189	MET	0	-0.002	0.010	23.555	0.013	0.013	0.000	0.000	0.000	0.000
34	A	190	GLN	0	0.033	-0.019	26.299	-0.012	-0.012	0.000	0.000	0.000	0.000
35	A	191	SER	0	-0.073	-0.030	22.049	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	192	ARG	1	0.994	0.983	23.370	-0.028	-0.028	0.000	0.000	0.000	0.000
37	A	193	PHE	0	-0.003	-0.002	18.083	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	194	ASN	0	-0.008	0.006	16.758	0.029	0.029	0.000	0.000	0.000	0.000
39	A	195	ARG	1	0.812	0.935	18.811	-0.031	-0.031	0.000	0.000	0.000	0.000
40	A	196	GLY	0	0.067	-0.004	18.905	0.005	0.005	0.000	0.000	0.000	0.000
41	A	197	VAL	0	-0.028	0.008	12.882	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	198	LEU	0	0.003	0.007	14.978	0.007	0.007	0.000	0.000	0.000	0.000
43	A	199	LEU	0	-0.036	-0.004	10.410	-0.013	-0.013	0.000	0.000	0.000	0.000
44	A	200	MET	0	-0.050	-0.015	13.019	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	201	VAL	0	0.018	0.006	11.936	-0.042	-0.042	0.000	0.000	0.000	0.000
46	A	202	ASN	0	0.012	-0.013	14.291	0.036	0.036	0.000	0.000	0.000	0.000
47	A	203	ILE	0	-0.027	0.004	15.583	-0.026	-0.026	0.000	0.000	0.000	0.000
48	A	204	MET	0	-0.051	-0.033	17.408	0.006	0.006	0.000	0.000	0.000	0.000
49	A	205	ASP	-1	-0.882	-0.930	18.685	-0.100	-0.100	0.000	0.000	0.000	0.000
50	A	206	TYR	0	-0.018	-0.045	19.830	0.002	0.002	0.000	0.000	0.000	0.000
51	A	207	PRO	0	-0.036	-0.023	22.392	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	208	ASP	-1	-0.814	-0.896	24.587	-0.040	-0.040	0.000	0.000	0.000	0.000
53	A	209	GLN	0	-0.071	-0.011	25.175	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	210	ASN	0	-0.054	-0.035	26.855	0.001	0.001	0.000	0.000	0.000	0.000
55	A	211	ARG	1	0.919	0.937	25.979	0.005	0.005	0.000	0.000	0.000	0.000
56	A	212	ARG	1	0.998	1.000	23.651	0.082	0.082	0.000	0.000	0.000	0.000
57	A	213	ARG	1	0.894	0.941	20.262	0.040	0.040	0.000	0.000	0.000	0.000
58	A	214	ILE	0	-0.019	-0.014	23.873	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	215	GLY	0	0.067	0.032	25.098	0.007	0.007	0.000	0.000	0.000	0.000
60	A	216	ALA	0	-0.001	0.014	21.165	0.001	0.001	0.000	0.000	0.000	0.000
61	A	217	GLU	-1	-0.868	-0.941	19.992	-0.094	-0.094	0.000	0.000	0.000	0.000
62	A	218	LYS	1	0.893	0.945	21.002	0.048	0.048	0.000	0.000	0.000	0.000
63	A	219	ASP	-1	-0.790	-0.915	21.910	-0.039	-0.039	0.000	0.000	0.000	0.000
64	A	220	SER	0	0.010	0.004	17.347	0.013	0.013	0.000	0.000	0.000	0.000
65	A	221	LYS	1	0.974	0.998	19.119	0.129	0.129	0.000	0.000	0.000	0.000
66	A	222	SER	0	0.004	0.010	21.066	0.004	0.004	0.000	0.000	0.000	0.000
67	A	223	LEU	0	0.043	0.003	19.655	0.007	0.007	0.000	0.000	0.000	0.000
68	A	224	ILE	0	-0.039	-0.016	15.644	0.008	0.008	0.000	0.000	0.000	0.000
69	A	225	HIS	0	0.035	0.014	18.947	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	226	LEU	0	0.015	0.011	22.175	0.007	0.007	0.000	0.000	0.000	0.000
71	A	227	PHE	0	0.004	-0.027	19.089	0.013	0.013	0.000	0.000	0.000	0.000
72	A	228	GLN	0	-0.038	-0.018	17.373	0.016	0.016	0.000	0.000	0.000	0.000
73	A	229	GLU	-1	-0.924	-0.952	20.341	-0.048	-0.048	0.000	0.000	0.000	0.000
74	A	230	LEU	0	-0.109	-0.042	22.362	0.011	0.011	0.000	0.000	0.000	0.000
75	A	231	ASN	0	-0.075	-0.048	20.630	0.019	0.019	0.000	0.000	0.000	0.000
76	A	232	PHE	0	-0.013	-0.003	17.343	0.022	0.022	0.000	0.000	0.000	0.000
77	A	233	THR	0	-0.024	-0.003	11.736	-0.036	-0.036	0.000	0.000	0.000	0.000
78	A	234	ILE	0	-0.009	-0.018	13.367	0.047	0.047	0.000	0.000	0.000	0.000
79	A	235	PHE	0	0.027	0.010	7.565	-0.015	-0.015	0.000	0.000	0.000	0.000
80	A	236	PRO	0	-0.019	-0.001	10.029	0.090	0.090	0.000	0.000	0.000	0.000
81	A	237	TYR	0	0.014	-0.005	5.435	-0.202	-0.202	0.000	0.000	0.000	0.000
82	A	238	GLY	0	0.042	0.025	10.741	0.050	0.050	0.000	0.000	0.000	0.000
83	A	239	ASN	0	-0.001	0.002	13.184	0.051	0.051	0.000	0.000	0.000	0.000
84	A	240	VAL	0	0.015	0.011	9.904	-0.027	-0.027	0.000	0.000	0.000	0.000
85	A	241	ASN	0	0.037	0.026	12.710	0.039	0.039	0.000	0.000	0.000	0.000
86	A	242	GLN	0	0.089	0.041	13.731	0.016	0.016	0.000	0.000	0.000	0.000
87	A	243	ASP	-1	-0.910	-0.968	12.791	0.247	0.247	0.000	0.000	0.000	0.000
88	A	244	GLN	0	-0.032	-0.029	9.271	0.046	0.046	0.000	0.000	0.000	0.000
89	A	245	PHE	0	0.018	0.010	9.420	0.096	0.096	0.000	0.000	0.000	0.000
90	A	246	PHE	0	0.050	0.007	11.059	0.053	0.053	0.000	0.000	0.000	0.000
91	A	247	LYS	1	0.966	1.010	6.218	-0.554	-0.554	0.000	0.000	0.000	0.000
92	A	248	LEU	0	-0.025	-0.017	5.673	0.270	0.270	0.000	0.000	0.000	0.000
93	A	249	LEU	0	0.021	0.025	7.518	0.164	0.164	0.000	0.000	0.000	0.000
94	A	250	THR	0	0.004	0.001	10.006	0.008	0.008	0.000	0.000	0.000	0.000
95	A	251	MET	0	-0.023	-0.012	3.396	0.060	0.647	0.272	-0.214	-0.645	0.000
96	A	252	VAL	0	0.014	0.004	7.472	0.157	0.157	0.000	0.000	0.000	0.000
97	A	253	THR	0	-0.050	-0.037	9.170	-0.065	-0.065	0.000	0.000	0.000	0.000
98	A	254	SER	0	0.011	0.009	10.546	-0.127	-0.127	0.000	0.000	0.000	0.000
99	A	255	SER	0	-0.046	0.001	8.699	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	256	SER	0	0.051	0.010	9.699	-0.162	-0.162	0.000	0.000	0.000	0.000
101	A	257	TYR	0	0.030	-0.005	6.894	-0.194	-0.194	0.000	0.000	0.000	0.000
102	A	258	VAL	0	0.018	-0.002	12.078	-0.116	-0.116	0.000	0.000	0.000	0.000
103	A	259	GLN	0	-0.029	-0.010	13.953	-0.041	-0.041	0.000	0.000	0.000	0.000
104	A	260	ASN	0	-0.034	-0.022	15.659	-0.064	-0.064	0.000	0.000	0.000	0.000
105	A	261	THR	0	-0.041	0.021	16.180	-0.054	-0.054	0.000	0.000	0.000	0.000
106	A	262	GLU	-1	-0.724	-0.846	18.072	0.090	0.090	0.000	0.000	0.000	0.000
107	A	263	CYS	0	-0.008	-0.001	20.164	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	264	PHE	0	-0.004	0.010	13.606	0.015	0.015	0.000	0.000	0.000	0.000
109	A	265	VAL	0	0.038	0.023	17.725	-0.015	-0.015	0.000	0.000	0.000	0.000
110	A	266	MET	0	-0.001	0.010	15.152	0.019	0.019	0.000	0.000	0.000	0.000
111	A	267	VAL	0	-0.007	-0.007	16.799	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	268	LEU	0	-0.015	0.002	16.152	-0.012	-0.012	0.000	0.000	0.000	0.000
113	A	269	MET	0	-0.070	-0.045	18.242	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	270	THR	0	0.022	0.006	19.361	-0.017	-0.017	0.000	0.000	0.000	0.000
115	A	271	HIS	0	0.014	0.008	21.349	0.004	0.004	0.000	0.000	0.000	0.000
116	A	272	GLY	0	0.053	0.023	23.951	0.008	0.008	0.000	0.000	0.000	0.000
117	A	273	ASN	0	-0.069	-0.038	26.344	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	274	SER	0	0.046	0.013	28.864	0.004	0.004	0.000	0.000	0.000	0.000
119	A	275	VAL	0	0.003	0.014	30.067	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	276	GLU	-1	-0.888	-0.950	32.344	0.039	0.039	0.000	0.000	0.000	0.000
121	A	277	GLY	0	-0.008	0.006	35.026	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	278	LYS	1	0.861	0.931	29.096	-0.061	-0.061	0.000	0.000	0.000	0.000
123	A	279	GLU	-1	-0.866	-0.932	26.874	0.049	0.049	0.000	0.000	0.000	0.000
124	A	280	LYS	1	0.873	0.927	25.211	-0.042	-0.042	0.000	0.000	0.000	0.000
125	A	281	VAL	0	0.001	-0.004	20.196	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	282	GLU	-1	-0.836	-0.905	21.793	0.012	0.012	0.000	0.000	0.000	0.000
127	A	283	PHE	0	-0.012	0.006	15.816	0.003	0.003	0.000	0.000	0.000	0.000
128	A	284	ARG	1	1.018	1.004	14.386	0.078	0.078	0.000	0.000	0.000	0.000
129	A	285	ASP	-1	-0.867	-0.888	17.872	0.030	0.030	0.000	0.000	0.000	0.000
130	A	286	GLY	0	0.012	0.006	19.392	0.002	0.002	0.000	0.000	0.000	0.000
131	A	287	SER	0	-0.111	-0.090	19.253	0.009	0.009	0.000	0.000	0.000	0.000
132	A	288	VAL	0	0.010	-0.013	21.655	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	289	VAL	0	-0.038	-0.016	18.901	0.011	0.011	0.000	0.000	0.000	0.000
134	A	290	ASP	-1	-0.838	-0.917	22.286	0.072	0.072	0.000	0.000	0.000	0.000
135	A	291	MET	0	0.013	0.001	22.477	0.015	0.015	0.000	0.000	0.000	0.000
136	A	292	GLN	0	0.024	-0.002	22.829	0.012	0.012	0.000	0.000	0.000	0.000
137	A	293	LYS	1	0.908	0.978	19.589	-0.147	-0.147	0.000	0.000	0.000	0.000
138	A	294	ILE	0	0.021	-0.004	17.613	0.021	0.021	0.000	0.000	0.000	0.000
139	A	295	LYS	1	0.944	0.985	19.252	-0.066	-0.066	0.000	0.000	0.000	0.000
140	A	296	ASP	-1	-0.847	-0.932	21.470	0.154	0.154	0.000	0.000	0.000	0.000
141	A	297	HIS	0	-0.088	-0.046	13.801	-0.016	-0.016	0.000	0.000	0.000	0.000
142	A	298	PHE	0	0.001	-0.031	16.251	0.036	0.036	0.000	0.000	0.000	0.000
143	A	299	GLN	0	0.005	0.020	19.959	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	300	THR	0	0.028	-0.015	21.258	0.024	0.024	0.000	0.000	0.000	0.000
145	A	301	ALA	0	-0.025	-0.006	21.889	0.016	0.016	0.000	0.000	0.000	0.000
146	A	302	LYS	1	0.920	0.968	17.542	-0.219	-0.219	0.000	0.000	0.000	0.000
147	A	303	CYS	0	-0.036	0.009	16.944	0.065	0.065	0.000	0.000	0.000	0.000
148	A	304	PRO	0	0.065	0.033	17.403	-0.029	-0.029	0.000	0.000	0.000	0.000
149	A	305	TYR	0	-0.023	-0.014	13.579	-0.032	-0.032	0.000	0.000	0.000	0.000
150	A	306	LEU	0	0.005	-0.006	16.763	-0.019	-0.019	0.000	0.000	0.000	0.000
151	A	307	VAL	0	-0.003	0.006	20.295	-0.028	-0.028	0.000	0.000	0.000	0.000
152	A	308	ASN	0	-0.055	-0.023	23.716	0.001	0.001	0.000	0.000	0.000	0.000
153	A	309	LYS	1	0.797	0.920	18.963	-0.256	-0.256	0.000	0.000	0.000	0.000
154	A	310	PRO	0	0.022	-0.003	23.576	0.002	0.002	0.000	0.000	0.000	0.000
155	A	311	LYS	1	0.829	0.936	20.430	-0.159	-0.159	0.000	0.000	0.000	0.000
156	A	312	VAL	0	0.019	0.006	21.345	-0.012	-0.012	0.000	0.000	0.000	0.000
157	A	313	LEU	0	-0.007	-0.001	19.029	0.005	0.005	0.000	0.000	0.000	0.000
158	A	314	MET	0	-0.017	-0.011	20.774	-0.013	-0.013	0.000	0.000	0.000	0.000
159	A	315	PHE	0	0.059	0.022	20.026	0.002	0.002	0.000	0.000	0.000	0.000
160	A	316	PRO	0	-0.052	-0.032	22.300	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	317	PHE	0	-0.013	0.009	23.251	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	318	ALA	0	0.016	0.029	25.478	0.001	0.001	0.000	0.000	0.000	0.000
163	A	358	SER	0	-0.001	-0.018	38.343	0.000	0.000	0.000	0.000	0.000	0.000
164	A	359	THR	0	0.008	-0.001	35.151	0.001	0.001	0.000	0.000	0.000	0.000
165	A	360	ASN	0	-0.027	-0.001	33.281	0.003	0.003	0.000	0.000	0.000	0.000
166	A	361	VAL	0	0.015	-0.001	26.682	0.001	0.001	0.000	0.000	0.000	0.000
167	A	362	PRO	0	-0.030	-0.017	27.489	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	363	SER	0	0.058	0.039	28.286	0.000	0.000	0.000	0.000	0.000	0.000
169	A	364	LEU	0	-0.064	-0.020	23.309	0.008	0.008	0.000	0.000	0.000	0.000
170	A	365	ALA	0	0.048	0.020	26.040	-0.010	-0.010	0.000	0.000	0.000	0.000
171	A	366	ASP	-1	-0.847	-0.892	25.877	0.126	0.126	0.000	0.000	0.000	0.000
172	A	367	THR	0	-0.037	-0.046	23.604	0.015	0.015	0.000	0.000	0.000	0.000
173	A	368	LEU	0	-0.008	0.011	25.153	-0.010	-0.010	0.000	0.000	0.000	0.000
174	A	369	VAL	0	-0.008	0.006	24.603	0.009	0.009	0.000	0.000	0.000	0.000
175	A	370	CYS	0	-0.042	-0.015	25.294	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	371	TYR	0	0.016	-0.029	25.887	0.004	0.004	0.000	0.000	0.000	0.000
177	A	372	ALA	0	-0.019	-0.008	28.293	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	373	ASN	0	-0.017	-0.014	30.127	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	374	THR	0	0.010	0.000	32.839	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	375	PRO	0	0.007	0.059	33.287	0.000	0.000	0.000	0.000	0.000	0.000
181	A	376	GLY	0	0.012	-0.032	34.241	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	377	TYR	0	0.035	0.011	31.605	0.002	0.002	0.000	0.000	0.000	0.000
183	A	378	VAL	0	0.074	0.063	32.207	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	379	THR	0	-0.040	-0.059	33.849	0.004	0.004	0.000	0.000	0.000	0.000
185	A	380	HIS	0	-0.097	-0.061	34.375	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	381	ARG	1	0.928	0.987	36.264	0.029	0.029	0.000	0.000	0.000	0.000
187	A	382	ASP	-1	-0.892	-0.956	33.245	-0.036	-0.036	0.000	0.000	0.000	0.000
188	A	383	LEU	0	0.009	0.016	29.062	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	384	ASP	-1	-0.715	-0.864	28.417	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	385	THR	0	-0.138	-0.094	30.519	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	386	GLY	0	0.112	0.041	27.201	0.001	0.001	0.000	0.000	0.000	0.000
192	A	387	SER	0	-0.008	-0.002	25.796	0.002	0.002	0.000	0.000	0.000	0.000
193	A	388	TRP	0	-0.041	-0.019	27.390	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	389	TYR	0	0.016	0.005	26.494	0.001	0.001	0.000	0.000	0.000	0.000
195	A	390	ILE	0	0.008	-0.011	22.692	0.002	0.002	0.000	0.000	0.000	0.000
196	A	391	GLN	0	-0.011	-0.013	25.656	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	392	LYS	1	0.952	0.987	28.613	0.009	0.009	0.000	0.000	0.000	0.000
198	A	393	PHE	0	0.013	0.005	24.310	0.002	0.002	0.000	0.000	0.000	0.000
199	A	394	CYS	0	-0.022	-0.015	25.181	0.000	0.000	0.000	0.000	0.000	0.000
200	A	395	GLN	0	-0.035	-0.013	27.690	0.002	0.002	0.000	0.000	0.000	0.000
201	A	396	VAL	0	0.014	0.008	31.244	0.001	0.001	0.000	0.000	0.000	0.000
202	A	397	MET	0	-0.047	-0.011	25.568	0.004	0.004	0.000	0.000	0.000	0.000
203	A	398	ALA	0	-0.008	-0.002	29.510	0.002	0.002	0.000	0.000	0.000	0.000
204	A	399	ASP	-1	-0.931	-0.963	30.450	-0.014	-0.014	0.000	0.000	0.000	0.000
205	A	400	HIS	0	-0.013	-0.021	33.109	0.002	0.002	0.000	0.000	0.000	0.000
206	A	401	ALA	0	0.046	0.034	28.995	0.004	0.004	0.000	0.000	0.000	0.000
207	A	402	HIS	0	-0.119	-0.051	31.076	0.003	0.003	0.000	0.000	0.000	0.000
208	A	403	ASP	-1	-0.877	-0.981	32.844	0.014	0.014	0.000	0.000	0.000	0.000
209	A	404	THR	0	-0.029	-0.003	34.331	0.002	0.002	0.000	0.000	0.000	0.000
210	A	405	ASP	-1	-0.903	-0.954	32.264	0.037	0.037	0.000	0.000	0.000	0.000
211	A	406	LEU	0	0.031	-0.003	26.270	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	407	GLU	-1	-0.805	-0.913	30.390	0.049	0.049	0.000	0.000	0.000	0.000
213	A	408	ASP	-1	-0.917	-0.938	32.730	0.024	0.024	0.000	0.000	0.000	0.000
214	A	409	ILE	0	0.017	0.006	30.159	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	410	LEU	0	-0.018	0.003	27.979	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	411	LYS	1	0.940	0.982	32.011	-0.036	-0.036	0.000	0.000	0.000	0.000
217	A	412	LYS	1	0.945	0.978	35.363	-0.008	-0.008	0.000	0.000	0.000	0.000
218	A	413	THR	0	-0.037	-0.034	30.309	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	414	SER	0	-0.074	-0.048	33.604	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	415	GLU	-1	-0.913	-0.952	35.112	0.006	0.006	0.000	0.000	0.000	0.000
221	A	416	ALA	0	-0.021	-0.025	35.864	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	417	VAL	0	-0.067	-0.032	33.075	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	418	GLY	0	0.025	0.019	35.660	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	419	ASN	0	-0.046	-0.023	38.628	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	420	LYN	0	-0.029	-0.024	36.420	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	421	ARG	1	0.935	0.977	38.318	0.017	0.017	0.000	0.000	0.000	0.000
227	A	422	THR	0	-0.006	-0.033	37.863	0.000	0.000	0.000	0.000	0.000	0.000
228	A	423	LYS	1	0.936	1.003	33.737	0.004	0.004	0.000	0.000	0.000	0.000
229	A	424	LYS	1	0.953	1.003	39.316	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	425	GLY	0	0.025	0.013	42.044	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	426	SER	0	0.006	0.000	41.297	0.000	0.000	0.000	0.000	0.000	0.000
232	A	427	MET	0	-0.058	-0.031	43.152	0.001	0.001	0.000	0.000	0.000	0.000
233	A	428	GLN	0	0.009	-0.001	38.816	0.002	0.002	0.000	0.000	0.000	0.000
234	A	429	THR	0	0.013	0.015	35.016	0.000	0.000	0.000	0.000	0.000	0.000
235	A	430	GLY	0	0.006	0.006	32.616	0.002	0.002	0.000	0.000	0.000	0.000
236	A	431	ALA	0	0.014	0.010	31.774	0.000	0.000	0.000	0.000	0.000	0.000
237	A	432	TYR	0	-0.062	-0.055	29.459	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	433	ASP	-1	-0.811	-0.865	29.554	0.059	0.059	0.000	0.000	0.000	0.000
239	A	434	ASN	0	-0.022	-0.018	29.490	0.011	0.011	0.000	0.000	0.000	0.000
240	A	435	LEU	0	-0.004	-0.005	26.751	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	436	GLY	0	0.039	0.006	29.331	0.008	0.008	0.000	0.000	0.000	0.000
242	A	437	PHE	0	-0.039	-0.009	26.233	0.006	0.006	0.000	0.000	0.000	0.000
243	A	438	ASN	0	0.002	-0.016	30.404	-0.008	-0.008	0.000	0.000	0.000	0.000
244	A	439	LYS	1	0.910	0.977	30.916	-0.089	-0.089	0.000	0.000	0.000	0.000
245	A	440	LYS	1	1.013	1.012	31.971	-0.039	-0.039	0.000	0.000	0.000	0.000
246	A	441	LEU	0	0.025	0.003	25.490	0.006	0.006	0.000	0.000	0.000	0.000
247	A	442	TYR	0	0.053	0.031	29.913	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	443	PHE	0	0.066	0.004	23.768	0.006	0.006	0.000	0.000	0.000	0.000
249	A	444	ASN	0	-0.018	0.008	26.949	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	445	PRO	0	0.059	0.048	26.782	0.001	0.001	0.000	0.000	0.000	0.000
251	A	446	GLY	0	0.056	0.018	26.588	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	447	PHE	0	-0.019	0.005	28.137	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	448	PHE	0	0.024	-0.003	26.624	0.007	0.007	0.000	0.000	0.000	0.000
254	A	449	ASN	0	-0.017	0.002	28.667	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:157:ALA)