FMO DATABASE

FMODB ID: 3J3NL

Calculation Name: 1UIR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1UIR

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SK28

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	312
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5041231.359103
FMO2-HF: Nuclear repulsion	4915721.568678
FMO2-HF: Total energy	-125509.790425
FMO2-MP2: Total energy	-125877.415523

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.
-2.049	3.653	5.031	-3.578	-7.156	-0.013

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 : -0.002 / q_NPA : 0.007

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	TYR	0	0.038	0.029	2.715	-4.444	-1.379	0.550	-1.717	-1.899	0.000
4	A	4	GLY	0	0.005	-0.007	5.039	0.337	0.431	-0.001	-0.008	-0.085	0.000
5	A	5	MET	0	-0.042	-0.010	5.854	-0.046	-0.046	0.000	0.000	0.000	0.000
6	A	6	TYR	0	-0.007	-0.029	2.563	-2.531	-0.700	4.221	-1.670	-4.382	-0.012
7	A	7	PHE	0	0.022	0.017	5.554	0.134	0.134	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.031	-0.028	4.932	0.280	0.280	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.756	-0.875	8.443	0.567	0.567	0.000	0.000	0.000	0.000
10	A	10	HIS	0	-0.057	-0.025	11.158	0.202	0.202	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.008	0.001	12.709	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.016	-0.053	15.345	-0.090	-0.090	0.000	0.000	0.000	0.000
13	A	13	PRO	0	0.003	0.011	16.059	0.043	0.043	0.000	0.000	0.000	0.000
14	A	14	TYR	0	-0.110	-0.075	15.850	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.875	-0.895	12.530	0.965	0.965	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.046	-0.027	8.818	-0.185	-0.185	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.000	0.015	8.494	0.508	0.508	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.021	0.003	2.865	-1.379	-0.667	0.261	-0.183	-0.790	-0.001
19	A	19	ARG	1	0.753	0.849	5.328	0.053	0.053	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.847	0.906	4.867	2.215	2.215	0.000	0.000	0.000	0.000
21	A	21	MET	0	-0.047	-0.012	6.369	0.386	0.386	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.839	-0.917	9.308	-1.186	-1.186	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.843	0.894	11.350	0.270	0.270	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.022	0.015	12.894	0.045	0.045	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.101	-0.034	15.165	0.001	0.001	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.016	0.002	18.127	0.009	0.009	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.031	-0.010	16.737	-0.012	-0.012	0.000	0.000	0.000	0.000
28	A	28	GLY	0	-0.026	-0.012	18.812	-0.014	-0.014	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.803	0.921	20.959	0.004	0.004	0.000	0.000	0.000	0.000
30	A	30	THR	0	0.008	0.002	23.633	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	31	PRO	0	-0.070	-0.048	26.778	0.001	0.001	0.000	0.000	0.000	0.000
32	A	32	PHE	0	-0.055	-0.033	27.882	0.006	0.006	0.000	0.000	0.000	0.000
33	A	33	GLN	0	0.016	0.006	22.810	0.026	0.026	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.879	-0.941	19.223	-0.031	-0.031	0.000	0.000	0.000	0.000
35	A	35	TYR	0	-0.015	-0.002	19.250	0.017	0.017	0.000	0.000	0.000	0.000
36	A	36	PHE	0	0.004	-0.015	14.600	-0.060	-0.060	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.006	0.016	16.477	0.036	0.036	0.000	0.000	0.000	0.000
38	A	38	PHE	0	-0.002	-0.019	10.564	-0.087	-0.087	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.771	-0.871	14.400	-0.133	-0.133	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.013	-0.014	11.142	-0.081	-0.081	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.872	0.893	10.650	0.792	0.792	0.000	0.000	0.000	0.000
42	A	42	GLY	0	-0.037	-0.004	11.808	0.030	0.030	0.000	0.000	0.000	0.000
43	A	43	PHE	0	0.044	0.016	12.000	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.004	0.018	15.021	-0.014	-0.014	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.833	0.888	15.468	0.067	0.067	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.022	-0.008	13.243	0.063	0.063	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.010	0.005	15.870	-0.057	-0.057	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.024	-0.006	12.780	0.046	0.046	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.019	0.007	16.464	-0.049	-0.049	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.824	-0.919	18.818	0.115	0.115	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.899	0.946	15.212	-0.246	-0.246	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.828	-0.906	14.795	0.401	0.401	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.054	-0.031	13.577	-0.070	-0.070	0.000	0.000	0.000	0.000
54	A	54	GLN	0	-0.018	0.000	16.205	0.016	0.016	0.000	0.000	0.000	0.000
55	A	55	SER	0	0.004	-0.029	18.591	0.007	0.007	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.094	-0.066	15.970	-0.021	-0.021	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.751	-0.871	18.514	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.765	0.874	16.507	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.786	-0.873	19.144	0.314	0.314	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.741	-0.833	21.175	0.111	0.111	0.000	0.000	0.000	0.000
61	A	61	TYR	0	-0.038	-0.018	23.323	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.012	0.013	22.154	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	63	TYR	0	0.026	0.004	23.866	0.004	0.004	0.000	0.000	0.000	0.000
64	A	64	HIS	1	0.887	0.919	25.200	-0.135	-0.135	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.762	-0.877	28.684	0.119	0.119	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.027	-0.033	27.880	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.032	0.004	28.925	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.021	-0.001	31.142	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	69	HIS	0	0.015	0.005	33.468	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	70	PRO	0	0.008	0.024	33.842	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.037	0.012	36.940	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	72	MET	0	-0.005	0.007	38.301	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.007	-0.001	37.965	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.034	-0.008	41.102	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	75	HIS	0	0.036	0.032	42.907	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.023	-0.020	45.247	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.845	-0.921	47.867	0.044	0.044	0.000	0.000	0.000	0.000
78	A	78	PRO	0	-0.016	0.015	43.246	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.864	0.924	45.760	-0.046	-0.046	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.763	0.865	45.254	-0.043	-0.043	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.002	-0.011	39.063	0.004	0.004	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.002	0.013	39.126	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.024	-0.011	33.448	0.007	0.007	0.000	0.000	0.000	0.000
84	A	84	VAL	0	0.006	0.004	33.818	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.053	0.032	30.757	0.011	0.011	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.037	0.009	28.564	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.019	-0.003	28.201	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.849	-0.933	23.800	0.099	0.099	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.036	0.012	26.987	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.020	-0.010	27.639	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.010	-0.034	29.588	0.003	0.003	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.035	0.013	31.458	0.001	0.001	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.745	0.868	27.847	-0.077	-0.077	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.781	-0.877	31.516	0.088	0.088	0.000	0.000	0.000	0.000
95	A	95	VAL	0	0.031	0.006	34.387	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.008	-0.010	37.008	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.783	0.898	32.758	-0.086	-0.086	0.000	0.000	0.000	0.000
98	A	98	HIS	0	-0.008	-0.008	38.282	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	99	PRO	0	0.011	0.000	42.009	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.048	-0.038	45.267	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.040	-0.004	41.576	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.804	-0.886	44.790	0.033	0.033	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.805	0.882	44.400	-0.038	-0.038	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.004	0.001	39.328	0.005	0.005	0.000	0.000	0.000	0.000
105	A	105	VAL	0	-0.020	0.000	40.331	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	106	MET	0	-0.013	0.017	31.409	0.005	0.005	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.009	-0.012	36.287	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.884	-0.955	30.212	0.069	0.069	0.000	0.000	0.000	0.000
109	A	109	ILE	0	0.041	0.025	30.641	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.739	-0.838	27.349	0.008	0.008	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.031	0.000	30.133	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.891	-0.961	27.185	-0.043	-0.043	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.013	0.007	23.571	-0.010	-0.010	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.026	0.008	26.784	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.864	-0.919	29.307	-0.023	-0.023	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.049	-0.007	22.876	-0.013	-0.013	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.036	0.010	25.343	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.850	0.919	26.337	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.880	0.944	26.297	0.092	0.092	0.000	0.000	0.000	0.000
120	A	120	HIS	0	-0.029	-0.021	22.815	-0.029	-0.029	0.000	0.000	0.000	0.000
121	A	121	MET	0	-0.010	0.014	21.731	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.037	0.024	24.899	0.015	0.015	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.825	-0.907	23.935	-0.037	-0.037	0.000	0.000	0.000	0.000
124	A	124	TRP	0	-0.001	0.000	19.784	0.005	0.005	0.000	0.000	0.000	0.000
125	A	125	HIS	0	0.020	0.019	26.945	0.013	0.013	0.000	0.000	0.000	0.000
126	A	126	GLN	0	-0.096	-0.044	28.442	0.003	0.003	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.035	0.013	31.883	0.001	0.001	0.000	0.000	0.000	0.000
128	A	128	ALA	0	-0.029	-0.013	33.718	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	PHE	0	-0.015	-0.033	30.586	0.002	0.002	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.953	-0.963	36.144	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.777	-0.860	38.907	0.027	0.027	0.000	0.000	0.000	0.000
132	A	132	PRO	0	-0.014	-0.016	40.737	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.729	0.854	41.342	-0.037	-0.037	0.000	0.000	0.000	0.000
134	A	134	ALA	0	-0.036	-0.007	38.600	0.005	0.005	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.022	-0.014	40.348	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	136	LEU	0	0.000	0.004	34.238	0.004	0.004	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.046	-0.026	37.714	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	138	ILE	0	-0.014	-0.005	33.674	0.004	0.004	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.782	-0.883	36.223	0.032	0.032	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.800	-0.908	36.067	0.067	0.067	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.011	0.013	35.837	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.802	0.862	37.726	-0.078	-0.078	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.012	0.011	40.054	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	144	TYR	0	-0.015	-0.028	40.512	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	145	LEU	0	-0.051	-0.045	40.178	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.960	-0.993	43.545	0.055	0.055	0.000	0.000	0.000	0.000
147	A	147	ARG	1	0.754	0.889	42.689	-0.036	-0.036	0.000	0.000	0.000	0.000
148	A	148	THR	0	-0.038	-0.009	44.791	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.905	-0.959	47.662	0.036	0.036	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.849	-0.869	46.491	0.039	0.039	0.000	0.000	0.000	0.000
151	A	151	ARG	1	0.873	0.923	47.481	-0.047	-0.047	0.000	0.000	0.000	0.000
152	A	152	TYR	0	-0.040	-0.055	43.894	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.814	-0.875	45.575	0.056	0.056	0.000	0.000	0.000	0.000
154	A	154	VAL	0	0.018	-0.004	39.506	0.004	0.004	0.000	0.000	0.000	0.000
155	A	155	VAL	0	0.008	0.016	38.295	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	156	ILE	0	-0.017	-0.012	33.333	0.006	0.006	0.000	0.000	0.000	0.000
157	A	157	ILE	0	-0.004	-0.015	32.566	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.808	-0.890	27.950	0.149	0.149	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.037	0.012	28.570	-0.010	-0.010	0.000	0.000	0.000	0.000
160	A	160	THR	0	0.088	0.049	23.875	0.021	0.021	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.826	-0.914	24.509	0.244	0.244	0.000	0.000	0.000	0.000
162	A	162	PRO	0	-0.016	0.012	26.018	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	163	VAL	0	0.017	0.008	22.457	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.028	0.018	25.327	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.883	-0.923	26.679	0.117	0.117	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.896	-0.948	27.958	0.106	0.106	0.000	0.000	0.000	0.000
167	A	167	ASN	0	0.045	0.022	25.985	-0.024	-0.024	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.046	0.017	29.137	0.003	0.003	0.000	0.000	0.000	0.000
169	A	169	ALA	0	0.016	0.011	28.891	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.804	0.894	30.898	-0.117	-0.117	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.023	-0.009	32.891	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.007	-0.002	32.375	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	173	TYR	0	-0.028	-0.030	28.585	0.006	0.006	0.000	0.000	0.000	0.000
174	A	174	THR	0	-0.053	-0.035	34.816	0.005	0.005	0.000	0.000	0.000	0.000
175	A	175	VAL	0	0.011	-0.025	38.246	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.857	-0.943	41.231	0.084	0.084	0.000	0.000	0.000	0.000
177	A	177	PHE	0	0.041	0.036	36.261	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	178	TYR	0	0.071	0.017	34.309	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.865	0.941	40.842	-0.089	-0.089	0.000	0.000	0.000	0.000
180	A	180	LEU	0	-0.002	0.022	41.764	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	181	VAL	0	0.000	-0.002	39.088	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.795	0.886	42.550	-0.083	-0.083	0.000	0.000	0.000	0.000
183	A	183	ALA	0	-0.022	-0.005	45.150	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	184	HIS	1	0.777	0.893	44.643	-0.059	-0.059	0.000	0.000	0.000	0.000
185	A	185	LEU	0	0.017	0.030	43.127	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	ASN	0	-0.042	-0.027	46.933	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	187	PRO	0	-0.003	-0.012	49.268	0.003	0.003	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.004	-0.024	49.890	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	189	GLY	0	0.007	0.018	46.451	0.002	0.002	0.000	0.000	0.000	0.000
190	A	190	VAL	0	-0.063	-0.019	41.588	0.003	0.003	0.000	0.000	0.000	0.000
191	A	191	MET	0	-0.015	0.007	37.585	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	GLY	0	0.020	0.000	36.388	0.005	0.005	0.000	0.000	0.000	0.000
193	A	193	MET	0	-0.005	0.005	32.452	-0.010	-0.010	0.000	0.000	0.000	0.000
194	A	194	GLN	0	0.025	0.029	26.264	0.023	0.023	0.000	0.000	0.000	0.000
195	A	195	THR	0	-0.109	-0.077	29.197	-0.014	-0.014	0.000	0.000	0.000	0.000
196	A	196	GLY	0	0.128	0.061	25.903	0.001	0.001	0.000	0.000	0.000	0.000
197	A	197	MET	0	-0.032	0.008	19.659	0.012	0.012	0.000	0.000	0.000	0.000
198	A	198	ILE	0	-0.061	-0.034	23.873	-0.022	-0.022	0.000	0.000	0.000	0.000
199	A	199	LEU	0	0.005	-0.018	19.314	0.029	0.029	0.000	0.000	0.000	0.000
200	A	200	LEU	0	-0.098	-0.092	23.210	-0.012	-0.012	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.104	0.125	22.062	-0.027	-0.027	0.000	0.000	0.000	0.000
202	A	202	HIS	0	0.065	0.021	23.185	-0.042	-0.042	0.000	0.000	0.000	0.000
203	A	203	HIS	0	-0.102	-0.056	25.274	-0.037	-0.037	0.000	0.000	0.000	0.000
204	A	204	ARG	1	0.835	0.871	26.862	-0.197	-0.197	0.000	0.000	0.000	0.000
205	A	205	VAL	0	0.046	0.027	25.872	-0.022	-0.022	0.000	0.000	0.000	0.000
206	A	206	HIS	0	0.041	0.040	28.414	-0.021	-0.021	0.000	0.000	0.000	0.000
207	A	207	PRO	0	-0.009	-0.014	30.134	-0.015	-0.015	0.000	0.000	0.000	0.000
208	A	208	VAL	0	0.005	0.023	32.380	-0.015	-0.015	0.000	0.000	0.000	0.000
209	A	209	VAL	0	0.007	0.017	31.244	-0.015	-0.015	0.000	0.000	0.000	0.000
210	A	210	HIS	0	0.005	-0.007	34.104	-0.019	-0.019	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.803	0.880	36.085	-0.135	-0.135	0.000	0.000	0.000	0.000
212	A	212	THR	0	-0.008	-0.017	36.744	-0.012	-0.012	0.000	0.000	0.000	0.000
213	A	213	VAL	0	0.017	0.019	36.664	-0.010	-0.010	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.894	0.955	39.484	-0.116	-0.116	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.867	-0.902	41.951	0.097	0.097	0.000	0.000	0.000	0.000
216	A	216	ALA	0	-0.057	-0.031	42.476	-0.007	-0.007	0.000	0.000	0.000	0.000
217	A	217	PHE	0	0.002	0.004	41.476	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.900	0.959	44.922	-0.088	-0.088	0.000	0.000	0.000	0.000
219	A	219	TYR	0	-0.071	-0.048	44.784	0.004	0.004	0.000	0.000	0.000	0.000
220	A	220	VAL	0	0.033	0.030	38.544	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	221	ARG	1	0.785	0.860	38.773	-0.120	-0.120	0.000	0.000	0.000	0.000
222	A	222	SER	0	0.058	0.016	33.554	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	223	TYR	0	-0.085	-0.044	31.771	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.878	0.943	27.666	-0.244	-0.244	0.000	0.000	0.000	0.000
225	A	225	ASN	0	0.011	-0.019	26.379	0.004	0.004	0.000	0.000	0.000	0.000
226	A	226	HIS	0	-0.007	0.014	18.253	0.052	0.052	0.000	0.000	0.000	0.000
227	A	227	ILE	0	0.021	0.023	20.353	-0.030	-0.030	0.000	0.000	0.000	0.000
228	A	228	PRO	0	-0.021	-0.032	17.758	0.051	0.051	0.000	0.000	0.000	0.000
229	A	229	GLY	0	0.020	0.012	15.734	0.081	0.081	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.006	-0.003	15.427	0.038	0.038	0.000	0.000	0.000	0.000
231	A	231	PHE	0	-0.057	-0.018	11.118	0.116	0.116	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.054	0.024	15.803	0.034	0.034	0.000	0.000	0.000	0.000
233	A	233	ASN	0	-0.038	-0.013	19.171	-0.061	-0.061	0.000	0.000	0.000	0.000
234	A	234	PHE	0	0.060	0.018	20.588	0.008	0.008	0.000	0.000	0.000	0.000
235	A	235	GLY	0	0.029	0.003	25.050	-0.011	-0.011	0.000	0.000	0.000	0.000
236	A	236	PHE	0	-0.054	-0.014	26.544	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	237	LEU	0	0.011	0.000	31.381	0.002	0.002	0.000	0.000	0.000	0.000
238	A	238	LEU	0	-0.003	0.008	35.123	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	239	ALA	0	0.005	-0.002	38.401	0.003	0.003	0.000	0.000	0.000	0.000
240	A	240	SER	0	0.021	-0.016	41.213	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	241	ASP	-1	-0.775	-0.879	44.829	0.085	0.085	0.000	0.000	0.000	0.000
242	A	242	ALA	0	-0.077	-0.029	48.261	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	243	PHE	0	-0.031	-0.004	45.402	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	244	ASP	-1	-0.766	-0.859	44.036	0.115	0.115	0.000	0.000	0.000	0.000
245	A	245	PRO	0	-0.013	-0.005	41.466	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	246	ALA	0	0.031	0.010	40.124	0.002	0.002	0.000	0.000	0.000	0.000
247	A	247	ALA	0	-0.051	-0.004	41.821	0.003	0.003	0.000	0.000	0.000	0.000
248	A	248	PHE	0	0.008	-0.001	38.902	-0.006	-0.006	0.000	0.000	0.000	0.000
249	A	249	SER	0	-0.015	0.003	44.421	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.897	-0.969	46.255	0.086	0.086	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.004	0.002	45.619	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	252	VAL	0	-0.024	-0.011	45.987	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	253	ILE	0	0.032	0.020	39.528	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	254	GLU	-1	-0.862	-0.957	40.844	0.088	0.088	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.056	-0.024	42.877	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	256	ARG	1	0.921	0.960	43.795	-0.081	-0.081	0.000	0.000	0.000	0.000
257	A	257	ILE	0	0.007	0.013	38.102	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	258	ARG	1	0.870	0.930	41.777	-0.076	-0.076	0.000	0.000	0.000	0.000
259	A	259	GLU	-1	-0.932	-0.959	44.085	0.056	0.056	0.000	0.000	0.000	0.000
260	A	260	ARG	1	0.765	0.866	42.986	-0.074	-0.074	0.000	0.000	0.000	0.000
261	A	261	ASN	0	-0.071	-0.028	42.694	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.007	0.022	37.867	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	263	ALA	0	-0.001	-0.002	35.749	0.002	0.002	0.000	0.000	0.000	0.000
264	A	264	LEU	0	-0.045	-0.013	33.416	0.001	0.001	0.000	0.000	0.000	0.000
265	A	265	ARG	1	0.902	0.942	25.077	-0.107	-0.107	0.000	0.000	0.000	0.000
266	A	266	HIS	0	-0.042	-0.011	26.479	0.015	0.015	0.000	0.000	0.000	0.000
267	A	267	LEU	0	-0.011	-0.005	29.187	0.005	0.005	0.000	0.000	0.000	0.000
268	A	268	THR	0	0.036	0.015	32.208	-0.009	-0.009	0.000	0.000	0.000	0.000
269	A	269	ALA	0	0.063	0.027	35.247	0.006	0.006	0.000	0.000	0.000	0.000
270	A	270	PRO	0	0.025	0.006	36.451	0.004	0.004	0.000	0.000	0.000	0.000
271	A	271	TYR	0	-0.055	-0.033	27.108	0.007	0.007	0.000	0.000	0.000	0.000
272	A	272	LEU	0	0.002	0.002	33.201	0.010	0.010	0.000	0.000	0.000	0.000
273	A	273	GLU	-1	-0.886	-0.962	34.759	0.121	0.121	0.000	0.000	0.000	0.000
274	A	274	ALA	0	-0.012	-0.004	33.411	0.003	0.003	0.000	0.000	0.000	0.000
275	A	275	MET	0	-0.050	0.003	30.639	0.015	0.015	0.000	0.000	0.000	0.000
276	A	276	PHE	0	0.003	-0.012	32.533	0.009	0.009	0.000	0.000	0.000	0.000
277	A	277	VAL	0	-0.029	0.012	34.666	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	278	LEU	0	-0.034	-0.019	32.337	0.018	0.018	0.000	0.000	0.000	0.000
279	A	279	PRO	0	-0.009	0.009	29.497	-0.009	-0.009	0.000	0.000	0.000	0.000
280	A	280	LYS	1	0.925	0.929	32.718	-0.202	-0.202	0.000	0.000	0.000	0.000
281	A	281	ASP	-1	-0.865	-0.940	28.951	0.289	0.289	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.030	0.007	29.537	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	283	LEU	0	0.017	0.008	32.022	-0.010	-0.010	0.000	0.000	0.000	0.000
284	A	284	GLU	-1	-0.812	-0.881	35.179	0.194	0.194	0.000	0.000	0.000	0.000
285	A	285	ALA	0	-0.057	-0.023	32.175	-0.007	-0.007	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.032	-0.022	33.845	-0.006	-0.006	0.000	0.000	0.000	0.000
287	A	287	GLU	-1	-0.975	-0.983	35.843	0.136	0.136	0.000	0.000	0.000	0.000
288	A	288	LYS	1	0.817	0.897	35.370	-0.210	-0.210	0.000	0.000	0.000	0.000
289	A	289	GLU	-1	-0.748	-0.816	34.244	0.184	0.184	0.000	0.000	0.000	0.000
290	A	290	THR	0	-0.030	-0.029	37.346	-0.008	-0.008	0.000	0.000	0.000	0.000
291	A	291	MET	0	-0.090	-0.028	35.316	-0.005	-0.005	0.000	0.000	0.000	0.000
292	A	292	VAL	0	0.028	0.017	38.005	0.003	0.003	0.000	0.000	0.000	0.000
293	A	293	SER	0	0.016	0.031	35.889	-0.006	-0.006	0.000	0.000	0.000	0.000
294	A	294	THR	0	0.021	-0.004	38.083	-0.006	-0.006	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.728	-0.828	39.745	0.084	0.084	0.000	0.000	0.000	0.000
296	A	296	GLN	0	-0.083	-0.032	41.011	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	297	ASN	0	-0.007	-0.008	39.684	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	298	PRO	0	0.046	0.049	35.447	0.007	0.007	0.000	0.000	0.000	0.000
299	A	299	PHE	0	0.034	-0.016	30.439	0.002	0.002	0.000	0.000	0.000	0.000
300	A	300	TYR	0	-0.079	-0.062	28.821	0.000	0.000	0.000	0.000	0.000	0.000
301	A	301	VAL	0	-0.018	-0.004	25.492	0.004	0.004	0.000	0.000	0.000	0.000
302	A	302	THR	0	-0.016	-0.031	26.571	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	303	PRO	0	0.033	0.013	22.091	0.016	0.016	0.000	0.000	0.000	0.000
304	A	304	GLU	-1	-0.855	-0.918	21.520	0.406	0.406	0.000	0.000	0.000	0.000
305	A	305	GLY	0	-0.007	-0.016	23.364	0.020	0.020	0.000	0.000	0.000	0.000
306	A	306	GLU	-1	-0.807	-0.879	24.350	0.226	0.226	0.000	0.000	0.000	0.000
307	A	307	ALA	0	-0.013	-0.001	28.054	-0.009	-0.009	0.000	0.000	0.000	0.000
308	A	308	ARG	1	0.813	0.887	30.461	-0.206	-0.206	0.000	0.000	0.000	0.000
309	A	309	GLN	0	-0.052	-0.050	33.081	0.002	0.002	0.000	0.000	0.000	0.000
310	A	310	ALA	0	0.003	0.014	36.165	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	311	PRO	0	0.032	0.014	37.593	0.002	0.002	0.000	0.000	0.000	0.000
312	A	312	TYR	0	-0.065	-0.027	32.536	-0.002	-0.002	0.000	0.000	0.000	0.000

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