FMO DATABASE

FMODB ID: 6Y1KZ

Calculation Name: 1IPA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1IPA

Chain ID: A

ChEMBL ID:

UniProt ID: Q7SID4

Base Structure: X-ray

Registration Date: 2023-09-24

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	OptAll
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	263
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3228522.646297
FMO2-HF: Nuclear repulsion	3129685.673931
FMO2-HF: Total energy	-98836.972367
FMO2-MP2: Total energy	-99131.21239

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:1:MET)

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

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.
0.366	2.506	-0.01	-0.754	-1.375	0.001

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.019 / q_NPA : -0.017

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	3	ILE	0	-0.051	-0.024	3.727	1.659	3.203	-0.008	-0.685	-0.850	0.001
4	A	4	THR	0	0.070	0.027	6.524	-0.331	-0.331	0.000	0.000	0.000	0.000
5	A	5	SER	0	0.012	0.013	9.473	-0.229	-0.229	0.000	0.000	0.000	0.000
6	A	6	THR	0	0.048	0.007	11.155	0.000	0.000	0.000	0.000	0.000	0.000
7	A	7	ALA	0	-0.012	-0.003	13.845	-0.072	-0.072	0.000	0.000	0.000	0.000
8	A	8	ASN	0	0.020	0.007	6.737	-0.336	-0.336	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.028	0.006	9.948	-0.119	-0.119	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.877	0.923	8.464	0.338	0.338	0.000	0.000	0.000	0.000
11	A	11	ILE	0	0.022	0.016	9.092	-0.078	-0.078	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.924	0.963	11.976	-0.280	-0.280	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.892	-0.925	13.501	-0.221	-0.221	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.014	-0.001	11.011	-0.014	-0.014	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.031	0.001	15.155	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.864	0.945	17.561	0.038	0.038	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.031	0.000	17.721	0.000	0.000	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.023	0.031	20.237	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.868	-0.928	22.665	0.005	0.005	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.832	0.890	24.945	0.053	0.053	0.000	0.000	0.000	0.000
21	A	21	LYS	1	1.007	0.994	26.963	0.021	0.021	0.000	0.000	0.000	0.000
22	A	22	HIS	0	-0.038	0.001	22.317	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.792	0.889	22.890	0.058	0.058	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.830	-0.902	24.204	-0.081	-0.081	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.069	-0.054	25.534	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	26	GLN	0	0.036	0.017	18.461	0.015	0.015	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.951	0.984	21.788	0.096	0.096	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.814	0.888	17.638	0.243	0.243	0.000	0.000	0.000	0.000
29	A	29	PHE	0	0.011	-0.004	20.599	0.026	0.026	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.010	0.009	16.127	-0.035	-0.035	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.011	-0.004	18.401	0.027	0.027	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.693	-0.821	18.619	-0.095	-0.095	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.040	0.017	19.333	0.022	0.022	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.001	0.012	20.169	-0.019	-0.019	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.910	0.944	21.360	0.111	0.111	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.811	-0.892	23.198	-0.104	-0.104	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.012	-0.017	17.753	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.806	-0.885	21.949	-0.173	-0.173	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.857	0.914	24.239	0.094	0.094	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.028	-0.010	23.085	0.004	0.004	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.037	-0.023	20.298	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	42	GLN	0	-0.044	-0.027	24.568	0.008	0.008	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.009	0.013	27.796	0.009	0.009	0.000	0.000	0.000	0.000
44	A	44	GLY	0	-0.022	0.000	26.982	0.004	0.004	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.066	-0.028	22.649	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.793	-0.867	21.484	-0.338	-0.338	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.041	0.023	16.962	0.005	0.005	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.808	-0.874	14.886	-0.350	-0.350	0.000	0.000	0.000	0.000
49	A	49	GLN	0	0.016	0.014	9.346	-0.059	-0.059	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.026	0.016	11.162	0.146	0.146	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.053	-0.022	9.607	-0.258	-0.258	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.057	0.024	9.391	0.167	0.167	0.000	0.000	0.000	0.000
53	A	53	TRP	0	0.006	0.005	9.373	-0.051	-0.051	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.855	-0.963	7.534	0.808	0.808	0.000	0.000	0.000	0.000
55	A	55	GLY	0	-0.019	0.001	8.893	0.175	0.175	0.000	0.000	0.000	0.000
56	A	56	GLY	0	-0.035	-0.008	12.022	0.009	0.009	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.026	-0.019	13.631	-0.040	-0.040	0.000	0.000	0.000	0.000
58	A	58	ASN	0	-0.015	-0.014	16.147	0.031	0.031	0.000	0.000	0.000	0.000
59	A	59	PRO	0	0.033	-0.004	19.670	-0.030	-0.030	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.832	-0.917	21.879	-0.135	-0.135	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.770	-0.897	17.453	-0.152	-0.152	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.025	-0.005	15.423	-0.041	-0.041	0.000	0.000	0.000	0.000
63	A	63	GLN	0	-0.025	-0.024	18.309	-0.022	-0.022	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.019	-0.008	19.156	-0.020	-0.020	0.000	0.000	0.000	0.000
65	A	65	TYR	0	-0.046	-0.037	10.283	-0.094	-0.094	0.000	0.000	0.000	0.000
66	A	66	ALA	0	-0.017	-0.013	16.087	-0.054	-0.054	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.041	-0.001	18.147	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.025	-0.001	14.385	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.040	0.009	16.761	-0.021	-0.021	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.797	0.882	17.537	0.358	0.358	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.060	0.029	18.924	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.023	0.005	15.177	-0.033	-0.033	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.755	0.856	14.109	0.349	0.349	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.015	0.013	13.422	0.026	0.026	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.028	0.021	8.358	-0.089	-0.089	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.026	0.006	7.789	0.192	0.192	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.045	-0.024	4.083	-0.834	-0.664	-0.001	-0.023	-0.146	0.000
78	A	78	GLU	-1	-0.759	-0.840	4.113	0.393	0.819	-0.001	-0.046	-0.379	0.000
79	A	79	VAL	0	-0.046	-0.037	6.034	0.008	0.008	0.000	0.000	0.000	0.000
80	A	80	SER	0	0.060	0.038	8.597	0.049	0.049	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.810	-0.886	11.050	0.108	0.108	0.000	0.000	0.000	0.000
82	A	82	ALA	0	-0.004	-0.008	14.614	-0.042	-0.042	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.043	-0.024	10.397	-0.028	-0.028	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.027	0.011	12.259	-0.047	-0.047	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.862	0.907	14.846	-0.194	-0.194	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.879	0.951	15.557	-0.115	-0.115	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.048	-0.033	13.023	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.048	-0.028	17.258	-0.018	-0.018	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.073	-0.035	19.962	0.015	0.015	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.750	0.849	22.744	0.077	0.077	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.819	-0.891	23.815	0.033	0.033	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.049	-0.030	22.482	0.013	0.013	0.000	0.000	0.000	0.000
93	A	93	PRO	0	-0.021	0.000	18.169	-0.015	-0.015	0.000	0.000	0.000	0.000
94	A	94	ALA	0	-0.022	-0.007	18.991	0.006	0.006	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.029	0.003	15.361	0.009	0.009	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.023	-0.005	14.051	-0.079	-0.079	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.010	-0.011	14.412	0.060	0.060	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.012	0.011	13.963	-0.103	-0.103	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.049	-0.014	14.038	0.062	0.062	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.039	0.014	16.127	-0.043	-0.043	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.861	0.912	19.400	0.288	0.288	0.000	0.000	0.000	0.000
102	A	102	MET	0	-0.034	-0.023	21.918	0.009	0.009	0.000	0.000	0.000	0.000
103	A	103	PRO	0	0.018	0.006	25.138	0.001	0.001	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.942	-0.962	27.429	-0.146	-0.146	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.842	0.915	27.890	0.120	0.120	0.000	0.000	0.000	0.000
106	A	106	THR	0	-0.014	-0.034	32.793	0.006	0.006	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.033	-0.020	36.012	0.003	0.003	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.905	-0.915	38.428	-0.086	-0.086	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.880	-0.916	41.295	-0.054	-0.054	0.000	0.000	0.000	0.000
110	A	110	TYR	0	-0.067	-0.079	43.333	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.896	0.935	45.341	0.062	0.062	0.000	0.000	0.000	0.000
112	A	112	PRO	0	-0.029	0.004	48.044	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.020	-0.036	48.343	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	PRO	0	-0.012	-0.030	50.333	0.002	0.002	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.809	-0.900	49.594	-0.040	-0.040	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.047	-0.005	48.286	0.000	0.000	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.035	0.039	47.202	0.002	0.002	0.000	0.000	0.000	0.000
118	A	118	ILE	0	-0.041	-0.026	45.760	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	119	LEU	0	0.005	0.013	42.583	0.003	0.003	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.001	-0.013	45.042	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.008	-0.009	42.677	0.002	0.002	0.000	0.000	0.000	0.000
122	A	122	VAL	0	0.024	0.012	44.152	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.045	0.023	44.239	0.002	0.002	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.027	0.001	39.042	0.002	0.002	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.876	-0.941	39.096	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.857	0.923	36.467	0.006	0.006	0.000	0.000	0.000	0.000
127	A	127	PRO	0	0.017	-0.004	31.433	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.032	0.019	32.652	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	129	ASN	0	0.015	0.004	33.558	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	130	LEU	0	0.031	0.020	34.186	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.026	0.005	32.748	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.023	0.015	33.647	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.012	-0.012	36.080	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.005	0.000	34.509	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	ARG	1	0.911	0.950	32.736	0.045	0.045	0.000	0.000	0.000	0.000
136	A	136	SER	0	-0.039	-0.040	36.253	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	ALA	0	0.017	0.010	39.712	0.001	0.001	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.831	-0.898	35.796	-0.076	-0.076	0.000	0.000	0.000	0.000
139	A	139	ALA	0	0.007	0.007	38.547	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	ALA	0	-0.009	0.010	39.948	0.002	0.002	0.000	0.000	0.000	0.000
141	A	141	GLY	0	-0.018	0.006	41.793	0.001	0.001	0.000	0.000	0.000	0.000
142	A	142	ALA	0	-0.028	-0.012	42.565	0.001	0.001	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.750	-0.816	42.205	-0.056	-0.056	0.000	0.000	0.000	0.000
144	A	144	ALA	0	-0.019	-0.020	41.764	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	145	VAL	0	0.007	0.007	39.996	0.004	0.004	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.011	0.001	41.302	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	147	VAL	0	0.005	-0.012	38.766	0.004	0.004	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.036	0.017	42.037	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.020	0.000	42.409	0.003	0.003	0.000	0.000	0.000	0.000
150	A	150	GLY	0	-0.020	0.011	39.014	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	VAL	0	0.026	-0.004	34.443	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.794	-0.914	29.282	-0.069	-0.069	0.000	0.000	0.000	0.000
153	A	153	LEU	0	0.042	0.019	30.729	0.002	0.002	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.025	0.006	25.540	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	155	SER	0	-0.031	-0.010	25.319	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	156	PRO	0	0.037	0.013	22.685	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	GLN	0	0.062	0.023	24.952	-0.010	-0.010	0.000	0.000	0.000	0.000
158	A	158	VAL	0	0.012	0.025	28.160	0.003	0.003	0.000	0.000	0.000	0.000
159	A	159	ILE	0	0.001	0.017	24.038	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.846	0.917	26.093	0.008	0.008	0.000	0.000	0.000	0.000
161	A	161	ASN	0	-0.058	-0.038	27.512	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	SER	0	-0.003	-0.004	30.052	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	THR	0	-0.040	-0.017	28.390	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.041	0.012	27.674	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	165	VAL	0	-0.037	-0.003	28.265	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	166	VAL	0	-0.025	-0.016	29.068	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	PHE	0	-0.058	-0.030	24.874	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	168	SER	0	0.024	0.007	29.966	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.017	0.007	33.341	0.003	0.003	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.891	0.954	36.030	0.065	0.065	0.000	0.000	0.000	0.000
171	A	171	THR	0	0.005	-0.005	36.077	0.007	0.007	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.021	-0.008	37.566	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	173	ALA	0	-0.039	-0.022	39.227	0.003	0.003	0.000	0.000	0.000	0.000
174	A	174	ALA	0	0.000	0.019	41.014	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	175	SER	0	-0.044	-0.066	43.880	0.003	0.003	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.775	-0.900	46.635	-0.019	-0.019	0.000	0.000	0.000	0.000
177	A	177	SER	0	0.013	0.009	49.243	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.767	-0.837	46.730	-0.036	-0.036	0.000	0.000	0.000	0.000
179	A	179	VAL	0	-0.029	-0.007	46.118	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	180	LEU	0	-0.012	-0.008	48.962	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	181	ASP	-1	-0.882	-0.942	52.330	-0.027	-0.027	0.000	0.000	0.000	0.000
182	A	182	TRP	0	-0.031	-0.020	47.700	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	ILE	0	-0.013	-0.014	49.955	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.858	0.946	52.746	0.025	0.025	0.000	0.000	0.000	0.000
185	A	185	GLN	0	-0.029	-0.003	53.623	0.001	0.001	0.000	0.000	0.000	0.000
186	A	186	HIS	0	-0.045	-0.037	50.353	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	187	ASN	0	-0.090	-0.045	54.965	0.001	0.001	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.024	0.029	51.105	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	PRO	0	-0.026	-0.008	55.432	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	LEU	0	-0.005	-0.004	52.481	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	191	VAL	0	0.013	0.008	54.106	0.002	0.002	0.000	0.000	0.000	0.000
192	A	192	ALA	0	-0.009	-0.007	53.449	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	THR	0	-0.002	-0.017	51.296	0.001	0.001	0.000	0.000	0.000	0.000
194	A	194	THR	0	-0.042	-0.035	53.244	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	PRO	0	0.010	-0.001	54.264	0.000	0.000	0.000	0.000	0.000	0.000
196	A	196	HIS	0	-0.002	-0.004	56.583	0.001	0.001	0.000	0.000	0.000	0.000
197	A	197	ALA	0	0.019	0.041	59.217	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.901	-0.951	60.969	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	199	ALA	0	0.016	0.033	61.681	0.000	0.000	0.000	0.000	0.000	0.000
200	A	200	LEU	0	0.002	-0.016	58.991	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	TYR	0	0.018	-0.026	51.809	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	TRP	0	-0.053	-0.028	54.439	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.875	-0.925	57.834	-0.012	-0.012	0.000	0.000	0.000	0.000
204	A	204	ALA	0	-0.017	0.007	57.099	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	ASN	0	-0.009	-0.008	58.434	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.023	-0.007	52.919	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	ARG	1	0.967	0.975	54.563	0.027	0.027	0.000	0.000	0.000	0.000
208	A	208	PRO	0	-0.009	-0.009	52.523	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	PRO	0	-0.045	0.010	51.973	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	210	VAL	0	0.006	0.000	51.995	0.002	0.002	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.011	0.020	50.164	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	212	ILE	0	0.007	-0.001	49.516	0.002	0.002	0.000	0.000	0.000	0.000
213	A	213	ALA	0	0.018	0.013	48.739	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	214	VAL	0	-0.019	-0.011	46.607	0.002	0.002	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.058	0.030	47.455	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	216	PRO	0	-0.025	-0.016	45.595	0.000	0.000	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.809	-0.912	42.842	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	218	HIS	0	-0.029	-0.006	44.669	0.002	0.002	0.000	0.000	0.000	0.000
219	A	219	GLU	-1	-0.830	-0.892	48.803	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	220	GLY	0	0.011	0.007	50.924	0.000	0.000	0.000	0.000	0.000	0.000
221	A	221	LEU	0	-0.057	-0.019	50.258	0.000	0.000	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.790	0.852	48.650	0.014	0.014	0.000	0.000	0.000	0.000
223	A	223	ALA	0	0.014	0.007	54.875	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	224	ALA	0	0.090	0.046	55.502	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	TRP	0	-0.050	-0.053	49.267	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	226	LEU	0	-0.053	-0.029	55.516	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.926	-0.968	58.583	-0.014	-0.014	0.000	0.000	0.000	0.000
228	A	228	ALA	0	0.004	0.014	56.705	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	229	ALA	0	-0.027	-0.007	57.370	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	230	GLN	0	-0.010	-0.025	58.544	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	THR	0	-0.044	-0.028	58.920	0.001	0.001	0.000	0.000	0.000	0.000
232	A	232	GLN	0	0.001	0.016	58.119	0.000	0.000	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.009	-0.008	55.458	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	ARG	1	0.876	0.936	55.947	0.007	0.007	0.000	0.000	0.000	0.000
235	A	235	ILE	0	-0.003	-0.004	50.193	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	236	PRO	0	-0.040	-0.008	54.423	0.001	0.001	0.000	0.000	0.000	0.000
237	A	237	MET	0	0.013	0.015	51.403	0.000	0.000	0.000	0.000	0.000	0.000
238	A	238	GLN	0	-0.019	-0.025	55.725	0.000	0.000	0.000	0.000	0.000	0.000
239	A	239	GLY	0	0.009	-0.006	56.348	0.001	0.001	0.000	0.000	0.000	0.000
240	A	240	GLN	0	-0.046	-0.032	54.282	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	241	ALA	0	-0.021	0.015	51.000	0.001	0.001	0.000	0.000	0.000	0.000
242	A	242	ASP	-1	-0.837	-0.895	51.365	0.003	0.003	0.000	0.000	0.000	0.000
243	A	243	SER	0	-0.052	-0.040	49.182	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	244	LEU	0	0.011	-0.009	47.156	0.001	0.001	0.000	0.000	0.000	0.000
245	A	245	ASN	0	-0.017	-0.002	40.067	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	246	VAL	0	0.014	0.000	41.068	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	247	SER	0	-0.036	-0.027	39.372	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	248	VAL	0	0.040	0.033	41.402	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	249	SER	0	0.019	0.003	44.032	0.000	0.000	0.000	0.000	0.000	0.000
250	A	250	ALA	0	0.015	0.006	43.085	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	251	ALA	0	0.003	0.003	42.823	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	252	LEU	0	-0.026	-0.013	44.655	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.010	0.006	48.346	0.000	0.000	0.000	0.000	0.000	0.000
254	A	254	LEU	0	0.013	0.009	43.966	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	255	TYR	0	-0.021	-0.037	42.806	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	GLU	-1	-0.788	-0.832	48.394	-0.020	-0.020	0.000	0.000	0.000	0.000
257	A	257	ALA	0	0.024	0.005	50.035	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	LEU	0	-0.016	-0.002	46.289	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	ARG	1	0.810	0.859	50.234	0.020	0.020	0.000	0.000	0.000	0.000
260	A	260	GLN	0	-0.033	-0.034	53.061	0.000	0.000	0.000	0.000	0.000	0.000
261	A	261	ARG	1	0.774	0.862	51.002	0.038	0.038	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.046	-0.019	49.660	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	263	LEU	0	-0.064	-0.014	54.045	0.001	0.001	0.000	0.000	0.000	0.000

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