FMO DATABASE

FMODB ID: 6Y54Z

Calculation Name: 4PMU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4PMU

Chain ID: A

ChEMBL ID:

UniProt ID: Q8PEU1

Base Structure: X-ray

Registration Date: 2023-09-23

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	355
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5916133.566603
FMO2-HF: Nuclear repulsion	5777721.298151
FMO2-HF: Total energy	-138412.268453
FMO2-MP2: Total energy	-138820.325721

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:23:THR)

Summations of interaction energy for fragment #1(A:23:THR)

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.
-4.061	-3.096	4.635	-2.257	-3.343	0

Interaction energy analysis for fragmet #1(A:23:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / q_NPA : -0.012

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	25	LEU	0	0.051	0.022	3.681	0.199	1.919	-0.011	-0.775	-0.934	0.002
4	A	26	LYS	1	0.802	0.877	6.128	-0.896	-0.896	0.000	0.000	0.000	0.000
5	A	27	GLN	0	-0.034	-0.012	3.786	-0.674	-0.380	0.005	-0.060	-0.240	0.000
6	A	28	ALA	0	-0.019	-0.014	3.321	-0.477	-0.094	0.014	-0.130	-0.267	0.000
7	A	29	TYR	0	-0.003	-0.032	5.360	-0.573	-0.504	-0.001	-0.001	-0.067	0.000
8	A	30	ALA	0	-0.017	0.005	8.705	-0.178	-0.178	0.000	0.000	0.000	0.000
9	A	31	GLN	0	-0.063	-0.030	10.259	-0.211	-0.211	0.000	0.000	0.000	0.000
10	A	32	GLY	0	-0.013	-0.015	12.621	-0.104	-0.104	0.000	0.000	0.000	0.000
11	A	33	PHE	0	-0.037	-0.011	12.048	-0.062	-0.062	0.000	0.000	0.000	0.000
12	A	34	LEU	0	-0.026	0.000	12.887	0.083	0.083	0.000	0.000	0.000	0.000
13	A	35	LEU	0	-0.004	-0.004	8.869	-0.087	-0.087	0.000	0.000	0.000	0.000
14	A	36	GLY	0	0.023	-0.007	12.466	0.084	0.084	0.000	0.000	0.000	0.000
15	A	37	THR	0	-0.016	-0.018	14.670	-0.090	-0.090	0.000	0.000	0.000	0.000
16	A	38	ALA	0	0.001	0.018	16.599	0.040	0.040	0.000	0.000	0.000	0.000
17	A	39	VAL	0	0.024	0.010	18.658	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	40	ASN	0	0.027	0.002	21.214	0.012	0.012	0.000	0.000	0.000	0.000
19	A	41	ALA	0	0.039	0.004	24.001	0.013	0.013	0.000	0.000	0.000	0.000
20	A	42	ASP	-1	-0.780	-0.846	24.246	0.017	0.017	0.000	0.000	0.000	0.000
21	A	43	ILE	0	0.010	0.015	18.573	0.010	0.010	0.000	0.000	0.000	0.000
22	A	44	VAL	0	-0.036	-0.011	21.554	0.022	0.022	0.000	0.000	0.000	0.000
23	A	45	SER	0	-0.080	-0.059	23.275	0.011	0.011	0.000	0.000	0.000	0.000
24	A	46	GLY	0	-0.001	0.001	21.788	0.004	0.004	0.000	0.000	0.000	0.000
25	A	47	LYS	1	0.794	0.885	22.698	-0.015	-0.015	0.000	0.000	0.000	0.000
26	A	48	ASP	-1	-0.764	-0.860	19.543	-0.051	-0.051	0.000	0.000	0.000	0.000
27	A	49	ALA	0	0.024	0.002	19.474	0.014	0.014	0.000	0.000	0.000	0.000
28	A	50	ALA	0	-0.009	0.005	16.101	0.035	0.035	0.000	0.000	0.000	0.000
29	A	51	SER	0	-0.035	-0.067	14.823	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	52	ALA	0	0.004	0.005	15.348	0.030	0.030	0.000	0.000	0.000	0.000
31	A	53	ALA	0	0.008	0.007	13.194	0.068	0.068	0.000	0.000	0.000	0.000
32	A	54	LEU	0	0.012	0.013	9.892	0.143	0.143	0.000	0.000	0.000	0.000
33	A	55	VAL	0	-0.015	0.000	10.876	0.044	0.044	0.000	0.000	0.000	0.000
34	A	56	ALA	0	0.040	0.031	11.368	0.100	0.100	0.000	0.000	0.000	0.000
35	A	57	CYS	0	-0.055	-0.021	7.437	0.258	0.258	0.000	0.000	0.000	0.000
36	A	58	HIS	0	0.023	0.013	4.887	0.806	0.806	0.000	0.000	0.000	0.000
37	A	59	PHE	0	-0.003	0.015	7.997	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	60	ASN	0	0.063	0.029	10.805	0.052	0.052	0.000	0.000	0.000	0.000
39	A	61	ALA	0	0.012	0.017	12.755	-0.031	-0.031	0.000	0.000	0.000	0.000
40	A	62	VAL	0	0.007	0.013	16.068	-0.025	-0.025	0.000	0.000	0.000	0.000
41	A	63	THR	0	0.001	-0.010	18.691	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	64	ALA	0	0.011	0.018	22.170	-0.013	-0.013	0.000	0.000	0.000	0.000
43	A	65	GLU	-1	-0.825	-0.915	23.720	-0.036	-0.036	0.000	0.000	0.000	0.000
44	A	66	ASN	0	0.000	-0.023	26.017	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	67	VAL	0	-0.014	-0.010	27.365	0.000	0.000	0.000	0.000	0.000	0.000
46	A	68	MET	0	-0.017	0.014	28.103	0.007	0.007	0.000	0.000	0.000	0.000
47	A	69	LYS	1	0.889	0.970	29.383	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	70	ALA	0	0.009	0.000	33.570	0.002	0.002	0.000	0.000	0.000	0.000
49	A	71	GLU	-1	-0.859	-0.935	35.422	0.005	0.005	0.000	0.000	0.000	0.000
50	A	72	VAL	0	-0.040	-0.016	33.147	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	73	VAL	0	0.021	0.021	34.393	0.002	0.002	0.000	0.000	0.000	0.000
52	A	74	ALA	0	0.008	-0.001	36.818	0.002	0.002	0.000	0.000	0.000	0.000
53	A	75	PRO	0	0.031	0.032	39.672	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	76	ARG	1	0.938	0.954	41.760	-0.024	-0.024	0.000	0.000	0.000	0.000
55	A	77	ARG	1	0.903	0.959	45.553	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	78	GLY	0	0.010	0.010	47.238	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	79	VAL	0	-0.067	-0.026	43.063	0.001	0.001	0.000	0.000	0.000	0.000
58	A	80	GLN	0	-0.017	-0.024	40.068	0.001	0.001	0.000	0.000	0.000	0.000
59	A	81	ASP	-1	-0.831	-0.900	36.700	0.049	0.049	0.000	0.000	0.000	0.000
60	A	82	PHE	0	0.019	0.001	34.333	0.000	0.000	0.000	0.000	0.000	0.000
61	A	83	SER	0	-0.049	-0.017	32.905	0.007	0.007	0.000	0.000	0.000	0.000
62	A	84	ALA	0	0.033	0.003	30.076	0.008	0.008	0.000	0.000	0.000	0.000
63	A	85	ALA	0	-0.006	0.008	28.714	0.006	0.006	0.000	0.000	0.000	0.000
64	A	86	ASP	-1	-0.730	-0.830	28.456	0.101	0.101	0.000	0.000	0.000	0.000
65	A	87	ALA	0	-0.020	0.001	27.675	0.013	0.013	0.000	0.000	0.000	0.000
66	A	88	PHE	0	0.025	0.003	21.799	0.014	0.014	0.000	0.000	0.000	0.000
67	A	89	VAL	0	0.003	0.007	23.484	0.019	0.019	0.000	0.000	0.000	0.000
68	A	90	ALA	0	-0.019	-0.012	23.891	0.022	0.022	0.000	0.000	0.000	0.000
69	A	91	TYR	0	-0.077	-0.059	16.590	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	92	ALA	0	0.035	0.015	19.363	0.032	0.032	0.000	0.000	0.000	0.000
71	A	93	GLN	0	-0.006	-0.016	19.123	0.026	0.026	0.000	0.000	0.000	0.000
72	A	94	ARG	1	0.888	0.961	20.258	-0.191	-0.191	0.000	0.000	0.000	0.000
73	A	95	ASP	-1	-0.841	-0.902	15.665	0.395	0.395	0.000	0.000	0.000	0.000
74	A	96	ARG	1	0.870	0.929	14.962	-0.435	-0.435	0.000	0.000	0.000	0.000
75	A	97	GLN	0	-0.009	0.011	13.057	0.022	0.022	0.000	0.000	0.000	0.000
76	A	98	PHE	0	-0.013	-0.020	16.623	-0.039	-0.039	0.000	0.000	0.000	0.000
77	A	99	VAL	0	0.014	0.005	18.685	-0.026	-0.026	0.000	0.000	0.000	0.000
78	A	100	VAL	0	-0.040	-0.013	21.101	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	101	GLY	0	0.028	-0.005	23.685	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	102	HIS	0	-0.037	-0.040	25.403	0.002	0.002	0.000	0.000	0.000	0.000
81	A	103	THR	0	-0.017	-0.034	28.598	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	104	LEU	0	-0.078	-0.018	31.435	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	105	VAL	0	0.004	-0.006	34.583	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	106	TRP	0	-0.022	-0.022	32.097	0.001	0.001	0.000	0.000	0.000	0.000
85	A	107	HIS	0	-0.004	0.011	35.385	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	108	ASN	0	0.008	0.019	35.007	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	109	GLN	0	0.004	-0.014	32.704	0.002	0.002	0.000	0.000	0.000	0.000
88	A	110	THR	0	0.020	0.007	37.016	0.007	0.007	0.000	0.000	0.000	0.000
89	A	111	PRO	0	-0.033	-0.006	39.800	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	112	GLU	-1	-0.818	-0.921	43.183	0.005	0.005	0.000	0.000	0.000	0.000
91	A	113	TRP	0	-0.083	-0.047	43.748	0.001	0.001	0.000	0.000	0.000	0.000
92	A	114	PHE	0	-0.009	-0.011	40.432	0.002	0.002	0.000	0.000	0.000	0.000
93	A	115	PHE	0	0.010	0.011	41.995	0.001	0.001	0.000	0.000	0.000	0.000
94	A	116	THR	0	0.003	0.019	47.913	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	117	THR	0	-0.005	-0.035	50.895	0.002	0.002	0.000	0.000	0.000	0.000
96	A	118	ALA	0	-0.056	-0.046	53.619	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	119	ASP	-1	-0.821	-0.873	54.676	0.012	0.012	0.000	0.000	0.000	0.000
98	A	120	GLY	0	0.021	0.015	54.898	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	121	ARG	1	0.900	0.944	55.481	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	122	PRO	0	0.047	0.016	52.561	0.001	0.001	0.000	0.000	0.000	0.000
101	A	123	ASN	0	-0.036	-0.004	48.670	0.000	0.000	0.000	0.000	0.000	0.000
102	A	124	THR	0	0.008	-0.019	52.040	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	125	PRO	0	0.068	0.028	50.320	0.002	0.002	0.000	0.000	0.000	0.000
104	A	126	ALA	0	0.006	0.007	49.866	0.002	0.002	0.000	0.000	0.000	0.000
105	A	127	GLN	0	0.045	0.041	50.563	0.001	0.001	0.000	0.000	0.000	0.000
106	A	128	GLN	0	0.016	-0.002	44.690	0.000	0.000	0.000	0.000	0.000	0.000
107	A	129	LEU	0	0.010	-0.002	45.191	0.002	0.002	0.000	0.000	0.000	0.000
108	A	130	GLU	-1	-0.775	-0.843	45.744	0.039	0.039	0.000	0.000	0.000	0.000
109	A	131	ARG	1	0.863	0.943	42.233	-0.028	-0.028	0.000	0.000	0.000	0.000
110	A	132	MET	0	-0.016	0.014	41.009	0.003	0.003	0.000	0.000	0.000	0.000
111	A	133	ARG	1	0.780	0.861	41.450	-0.039	-0.039	0.000	0.000	0.000	0.000
112	A	134	ALA	0	-0.028	-0.019	42.119	0.004	0.004	0.000	0.000	0.000	0.000
113	A	135	HIS	0	-0.010	-0.003	36.547	0.002	0.002	0.000	0.000	0.000	0.000
114	A	136	ILE	0	0.011	0.005	36.517	0.004	0.004	0.000	0.000	0.000	0.000
115	A	137	ALA	0	-0.036	-0.020	37.371	0.006	0.006	0.000	0.000	0.000	0.000
116	A	138	ALA	0	-0.017	-0.004	38.627	0.005	0.005	0.000	0.000	0.000	0.000
117	A	139	VAL	0	-0.012	-0.001	33.130	0.004	0.004	0.000	0.000	0.000	0.000
118	A	140	ALA	0	-0.001	-0.005	33.097	0.007	0.007	0.000	0.000	0.000	0.000
119	A	141	GLY	0	0.052	0.026	33.681	0.008	0.008	0.000	0.000	0.000	0.000
120	A	142	ARG	1	0.763	0.880	33.704	-0.076	-0.076	0.000	0.000	0.000	0.000
121	A	143	TYR	0	-0.035	-0.072	29.530	0.004	0.004	0.000	0.000	0.000	0.000
122	A	144	THR	0	0.057	0.038	29.837	0.008	0.008	0.000	0.000	0.000	0.000
123	A	145	GLY	0	-0.040	-0.021	28.737	0.001	0.001	0.000	0.000	0.000	0.000
124	A	146	LYS	1	0.785	0.890	26.540	-0.107	-0.107	0.000	0.000	0.000	0.000
125	A	147	VAL	0	-0.009	-0.005	25.208	0.013	0.013	0.000	0.000	0.000	0.000
126	A	148	GLN	0	0.013	0.022	21.784	0.006	0.006	0.000	0.000	0.000	0.000
127	A	149	ALA	0	-0.025	-0.003	24.329	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	150	TRP	0	0.050	0.018	26.089	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	151	ASP	-1	-0.798	-0.899	25.622	0.058	0.058	0.000	0.000	0.000	0.000
130	A	152	VAL	0	-0.042	-0.013	28.885	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	153	VAL	0	-0.021	-0.019	32.439	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	154	ASN	0	0.033	0.011	29.969	0.001	0.001	0.000	0.000	0.000	0.000
133	A	155	GLU	-1	-0.803	-0.884	30.988	-0.019	-0.019	0.000	0.000	0.000	0.000
134	A	156	ILE	0	0.012	-0.004	33.715	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	157	ILE	0	0.008	0.008	35.280	0.000	0.000	0.000	0.000	0.000	0.000
136	A	158	ASP	-1	-0.797	-0.894	36.011	-0.029	-0.029	0.000	0.000	0.000	0.000
137	A	159	GLU	-1	-0.767	-0.904	34.148	-0.044	-0.044	0.000	0.000	0.000	0.000
138	A	160	ASP	-1	-0.847	-0.902	37.210	-0.022	-0.022	0.000	0.000	0.000	0.000
139	A	161	GLY	0	-0.004	0.017	37.953	0.001	0.001	0.000	0.000	0.000	0.000
140	A	162	SER	0	-0.078	-0.057	38.912	0.005	0.005	0.000	0.000	0.000	0.000
141	A	163	TYR	0	-0.025	-0.059	39.402	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	164	ARG	1	0.815	0.911	36.591	0.017	0.017	0.000	0.000	0.000	0.000
143	A	165	SER	0	0.009	0.004	41.640	0.004	0.004	0.000	0.000	0.000	0.000
144	A	166	THR	0	-0.030	-0.014	40.213	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	167	ASN	0	0.043	0.008	41.560	0.003	0.003	0.000	0.000	0.000	0.000
146	A	168	TRP	0	0.041	0.010	39.819	0.003	0.003	0.000	0.000	0.000	0.000
147	A	169	VAL	0	0.039	0.021	42.358	0.002	0.002	0.000	0.000	0.000	0.000
148	A	170	GLN	0	-0.020	-0.012	45.053	0.001	0.001	0.000	0.000	0.000	0.000
149	A	171	ARG	1	0.789	0.895	47.397	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	172	VAL	0	-0.028	-0.014	45.184	0.001	0.001	0.000	0.000	0.000	0.000
151	A	173	GLY	0	-0.024	-0.007	48.204	0.001	0.001	0.000	0.000	0.000	0.000
152	A	174	ASP	-1	-0.753	-0.857	46.609	0.012	0.012	0.000	0.000	0.000	0.000
153	A	175	GLY	0	0.023	0.012	43.377	0.002	0.002	0.000	0.000	0.000	0.000
154	A	176	ASP	-1	-0.787	-0.875	42.129	0.015	0.015	0.000	0.000	0.000	0.000
155	A	177	THR	0	-0.074	-0.079	42.553	0.004	0.004	0.000	0.000	0.000	0.000
156	A	178	VAL	0	-0.057	-0.015	40.169	0.003	0.003	0.000	0.000	0.000	0.000
157	A	179	VAL	0	0.033	0.008	36.678	0.003	0.003	0.000	0.000	0.000	0.000
158	A	180	ARG	1	0.904	0.940	38.970	-0.019	-0.019	0.000	0.000	0.000	0.000
159	A	181	ASN	0	-0.016	-0.014	40.984	0.003	0.003	0.000	0.000	0.000	0.000
160	A	182	ALA	0	0.054	0.021	37.703	0.004	0.004	0.000	0.000	0.000	0.000
161	A	183	PHE	0	0.008	-0.007	32.172	0.004	0.004	0.000	0.000	0.000	0.000
162	A	184	ALA	0	0.033	0.026	37.222	0.006	0.006	0.000	0.000	0.000	0.000
163	A	185	PHE	0	-0.052	-0.043	40.032	0.003	0.003	0.000	0.000	0.000	0.000
164	A	186	ALA	0	0.028	0.005	34.349	0.004	0.004	0.000	0.000	0.000	0.000
165	A	187	GLN	0	0.028	0.018	35.733	0.004	0.004	0.000	0.000	0.000	0.000
166	A	188	ARG	1	0.896	0.956	36.824	-0.047	-0.047	0.000	0.000	0.000	0.000
167	A	189	TYR	0	-0.029	-0.029	37.744	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	190	ALA	0	0.023	0.017	32.088	0.003	0.003	0.000	0.000	0.000	0.000
169	A	191	PRO	0	-0.003	0.013	33.150	0.002	0.002	0.000	0.000	0.000	0.000
170	A	192	ASP	-1	-0.842	-0.923	30.136	0.129	0.129	0.000	0.000	0.000	0.000
171	A	193	ALA	0	0.009	0.013	28.307	0.008	0.008	0.000	0.000	0.000	0.000
172	A	194	GLN	0	-0.003	0.000	22.894	-0.018	-0.018	0.000	0.000	0.000	0.000
173	A	195	LEU	0	-0.017	-0.001	28.122	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	196	TYR	0	0.028	-0.010	23.837	0.002	0.002	0.000	0.000	0.000	0.000
175	A	197	TYR	0	-0.012	-0.025	28.963	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	198	ASN	0	-0.003	0.006	25.904	0.000	0.000	0.000	0.000	0.000	0.000
177	A	199	ASP	-1	-0.715	-0.853	27.858	-0.017	-0.017	0.000	0.000	0.000	0.000
178	A	200	PHE	0	-0.007	0.028	27.797	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	201	ASN	0	-0.066	-0.070	28.805	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	202	ALA	0	0.027	0.029	27.663	0.000	0.000	0.000	0.000	0.000	0.000
181	A	203	TRP	0	0.035	0.029	26.688	0.005	0.005	0.000	0.000	0.000	0.000
182	A	204	ARG	1	0.874	0.938	28.618	0.057	0.057	0.000	0.000	0.000	0.000
183	A	205	PRO	0	0.016	0.000	32.233	0.007	0.007	0.000	0.000	0.000	0.000
184	A	206	ALA	0	0.000	0.010	34.338	0.005	0.005	0.000	0.000	0.000	0.000
185	A	207	LYS	1	0.870	0.943	32.322	0.031	0.031	0.000	0.000	0.000	0.000
186	A	208	ARG	1	0.855	0.933	30.724	0.037	0.037	0.000	0.000	0.000	0.000
187	A	209	GLU	-1	-0.808	-0.908	33.230	-0.009	-0.009	0.000	0.000	0.000	0.000
188	A	210	GLY	0	-0.015	-0.010	36.466	0.004	0.004	0.000	0.000	0.000	0.000
189	A	211	ILE	0	-0.026	-0.007	31.164	0.005	0.005	0.000	0.000	0.000	0.000
190	A	212	VAL	0	0.009	0.000	33.165	0.007	0.007	0.000	0.000	0.000	0.000
191	A	213	ARG	1	0.832	0.921	35.140	0.009	0.009	0.000	0.000	0.000	0.000
192	A	214	MET	0	0.026	0.033	34.178	0.003	0.003	0.000	0.000	0.000	0.000
193	A	215	VAL	0	-0.013	-0.011	32.368	0.004	0.004	0.000	0.000	0.000	0.000
194	A	216	LYS	1	0.957	0.986	35.675	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	217	MET	0	-0.046	0.002	38.345	0.004	0.004	0.000	0.000	0.000	0.000
196	A	218	LEU	0	-0.003	-0.004	35.542	0.002	0.002	0.000	0.000	0.000	0.000
197	A	219	GLN	0	-0.012	-0.017	33.922	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	220	GLN	0	-0.052	-0.023	38.537	0.001	0.001	0.000	0.000	0.000	0.000
199	A	221	ALA	0	-0.055	-0.016	41.934	0.000	0.000	0.000	0.000	0.000	0.000
200	A	222	GLY	0	-0.011	0.001	40.810	0.001	0.001	0.000	0.000	0.000	0.000
201	A	223	VAL	0	-0.083	-0.036	37.628	0.004	0.004	0.000	0.000	0.000	0.000
202	A	224	ARG	1	0.784	0.878	29.324	-0.109	-0.109	0.000	0.000	0.000	0.000
203	A	225	ILE	0	0.014	-0.005	31.428	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	226	ASP	-1	-0.775	-0.853	27.420	0.114	0.114	0.000	0.000	0.000	0.000
205	A	227	GLY	0	0.017	-0.004	26.562	0.006	0.006	0.000	0.000	0.000	0.000
206	A	228	VAL	0	-0.033	-0.008	26.457	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	229	GLY	0	0.014	0.003	24.148	0.003	0.003	0.000	0.000	0.000	0.000
208	A	230	MET	0	-0.035	-0.021	23.317	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	231	GLN	0	0.014	-0.022	22.930	-0.017	-0.017	0.000	0.000	0.000	0.000
210	A	232	GLY	0	0.016	0.005	21.299	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	233	HIS	1	0.794	0.887	21.667	0.054	0.054	0.000	0.000	0.000	0.000
212	A	234	TRP	0	0.014	0.025	20.547	0.013	0.013	0.000	0.000	0.000	0.000
213	A	235	GLY	0	0.067	0.025	23.428	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	236	LEU	0	-0.043	-0.014	21.374	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	237	ASN	0	-0.054	-0.032	23.863	-0.016	-0.016	0.000	0.000	0.000	0.000
216	A	238	TYR	0	-0.079	-0.014	26.040	0.015	0.015	0.000	0.000	0.000	0.000
217	A	239	PRO	0	0.017	0.013	24.170	-0.011	-0.011	0.000	0.000	0.000	0.000
218	A	240	SER	0	0.023	-0.031	25.401	-0.017	-0.017	0.000	0.000	0.000	0.000
219	A	241	LEU	0	0.067	0.011	20.976	0.010	0.010	0.000	0.000	0.000	0.000
220	A	242	ARG	1	0.826	0.908	24.339	0.083	0.083	0.000	0.000	0.000	0.000
221	A	243	ASP	-1	-0.838	-0.899	27.483	-0.071	-0.071	0.000	0.000	0.000	0.000
222	A	244	ILE	0	-0.004	0.002	21.377	0.011	0.011	0.000	0.000	0.000	0.000
223	A	245	GLU	-1	-0.755	-0.813	23.818	-0.065	-0.065	0.000	0.000	0.000	0.000
224	A	246	ASP	-1	-0.797	-0.908	24.786	-0.039	-0.039	0.000	0.000	0.000	0.000
225	A	247	ALA	0	-0.046	-0.017	26.533	0.010	0.010	0.000	0.000	0.000	0.000
226	A	248	ILE	0	-0.003	-0.003	20.802	0.011	0.011	0.000	0.000	0.000	0.000
227	A	249	ASP	-1	-0.800	-0.882	24.935	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	250	ALA	0	-0.008	-0.006	27.342	0.009	0.009	0.000	0.000	0.000	0.000
229	A	251	TYR	0	-0.002	-0.039	26.835	0.007	0.007	0.000	0.000	0.000	0.000
230	A	252	ALA	0	0.053	0.031	25.623	0.007	0.007	0.000	0.000	0.000	0.000
231	A	253	ALA	0	-0.077	-0.027	27.677	0.007	0.007	0.000	0.000	0.000	0.000
232	A	254	LEU	0	-0.042	-0.023	30.986	0.000	0.000	0.000	0.000	0.000	0.000
233	A	255	GLY	0	0.010	0.019	30.335	0.003	0.003	0.000	0.000	0.000	0.000
234	A	256	VAL	0	-0.055	-0.020	28.632	0.008	0.008	0.000	0.000	0.000	0.000
235	A	257	LYS	1	0.833	0.893	23.498	-0.138	-0.138	0.000	0.000	0.000	0.000
236	A	258	VAL	0	0.026	0.026	22.603	-0.010	-0.010	0.000	0.000	0.000	0.000
237	A	259	MET	0	-0.028	-0.006	20.346	0.027	0.027	0.000	0.000	0.000	0.000
238	A	260	ILE	0	-0.013	0.005	18.040	-0.017	-0.017	0.000	0.000	0.000	0.000
239	A	261	THR	0	-0.010	-0.033	18.773	0.001	0.001	0.000	0.000	0.000	0.000
240	A	262	GLU	-1	-0.806	-0.879	20.801	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	263	LEU	0	-0.023	0.000	15.308	-0.015	-0.015	0.000	0.000	0.000	0.000
242	A	264	ASP	-1	-0.775	-0.885	18.466	-0.133	-0.133	0.000	0.000	0.000	0.000
243	A	265	ILE	0	-0.026	-0.005	17.958	0.016	0.016	0.000	0.000	0.000	0.000
244	A	266	ASP	-1	-0.729	-0.847	20.709	-0.163	-0.163	0.000	0.000	0.000	0.000
245	A	267	VAL	0	0.030	-0.002	21.665	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	268	LEU	0	-0.035	0.006	24.714	0.001	0.001	0.000	0.000	0.000	0.000
247	A	269	PRO	0	0.008	-0.004	28.300	0.005	0.005	0.000	0.000	0.000	0.000
248	A	270	LEU	0	0.014	0.007	31.547	0.006	0.006	0.000	0.000	0.000	0.000
249	A	271	THR	0	-0.025	-0.031	28.544	0.006	0.006	0.000	0.000	0.000	0.000
250	A	272	LYS	1	0.914	0.984	26.281	0.178	0.178	0.000	0.000	0.000	0.000
251	A	273	GLU	-1	-0.858	-0.921	27.578	-0.147	-0.147	0.000	0.000	0.000	0.000
252	A	274	GLY	0	-0.017	-0.019	30.197	0.006	0.006	0.000	0.000	0.000	0.000
253	A	275	GLN	0	-0.013	0.005	28.137	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	276	ILE	0	-0.022	-0.012	30.394	0.009	0.009	0.000	0.000	0.000	0.000
255	A	277	ILE	0	0.022	0.017	32.549	0.000	0.000	0.000	0.000	0.000	0.000
256	A	278	GLY	0	0.007	0.015	35.003	0.000	0.000	0.000	0.000	0.000	0.000
257	A	279	THR	0	0.047	0.010	36.899	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	280	GLY	0	0.015	0.015	39.333	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	281	MET	0	0.008	-0.003	35.894	0.000	0.000	0.000	0.000	0.000	0.000
260	A	282	ALA	0	0.028	0.014	37.773	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	283	HIS	0	-0.010	0.012	38.933	0.001	0.001	0.000	0.000	0.000	0.000
262	A	284	LYS	1	1.021	0.997	41.778	0.042	0.042	0.000	0.000	0.000	0.000
263	A	285	GLN	0	-0.024	-0.021	43.195	0.000	0.000	0.000	0.000	0.000	0.000
264	A	286	PHE	0	0.008	-0.007	38.555	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	287	GLN	0	-0.015	-0.011	36.275	-0.007	-0.007	0.000	0.000	0.000	0.000
266	A	288	LEU	0	-0.048	0.004	40.419	0.001	0.001	0.000	0.000	0.000	0.000
267	A	289	PRO	0	0.067	0.026	41.588	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	290	GLU	-1	-0.872	-0.940	40.696	-0.073	-0.073	0.000	0.000	0.000	0.000
269	A	291	PHE	0	0.011	0.015	39.878	-0.005	-0.005	0.000	0.000	0.000	0.000
270	A	292	LYS	1	0.824	0.913	33.958	0.090	0.090	0.000	0.000	0.000	0.000
271	A	293	ARG	1	0.866	0.904	35.951	0.077	0.077	0.000	0.000	0.000	0.000
272	A	294	PHE	0	-0.013	0.010	35.846	-0.007	-0.007	0.000	0.000	0.000	0.000
273	A	295	LEU	0	0.009	-0.006	33.951	-0.007	-0.007	0.000	0.000	0.000	0.000
274	A	296	ASP	-1	-0.748	-0.869	30.806	-0.131	-0.131	0.000	0.000	0.000	0.000
275	A	297	PRO	0	-0.001	0.011	30.136	0.002	0.002	0.000	0.000	0.000	0.000
276	A	298	TYR	0	0.022	0.004	26.378	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	299	ARG	1	0.865	0.933	27.017	0.111	0.111	0.000	0.000	0.000	0.000
278	A	300	ASP	-1	-0.915	-0.955	27.975	-0.148	-0.148	0.000	0.000	0.000	0.000
279	A	301	GLY	0	0.014	0.016	24.883	-0.010	-0.010	0.000	0.000	0.000	0.000
280	A	302	LEU	0	-0.046	-0.015	20.274	0.014	0.014	0.000	0.000	0.000	0.000
281	A	303	PRO	0	-0.006	0.004	22.964	-0.022	-0.022	0.000	0.000	0.000	0.000
282	A	304	ALA	0	0.031	0.010	21.594	-0.021	-0.021	0.000	0.000	0.000	0.000
283	A	305	ASP	-1	-0.865	-0.935	21.461	-0.289	-0.289	0.000	0.000	0.000	0.000
284	A	306	VAL	0	0.033	0.009	22.722	-0.017	-0.017	0.000	0.000	0.000	0.000
285	A	307	GLN	0	0.007	-0.001	17.398	-0.045	-0.045	0.000	0.000	0.000	0.000
286	A	308	ALA	0	-0.010	-0.001	18.109	-0.055	-0.055	0.000	0.000	0.000	0.000
287	A	309	GLN	0	0.004	-0.005	18.705	-0.009	-0.009	0.000	0.000	0.000	0.000
288	A	310	LEU	0	-0.008	-0.003	16.904	0.002	0.002	0.000	0.000	0.000	0.000
289	A	311	ARG	1	0.819	0.871	13.391	0.564	0.564	0.000	0.000	0.000	0.000
290	A	312	ASP	-1	-0.811	-0.874	14.867	-0.522	-0.522	0.000	0.000	0.000	0.000
291	A	313	ARG	1	0.769	0.870	17.158	0.228	0.228	0.000	0.000	0.000	0.000
292	A	314	TYR	0	0.001	-0.047	13.371	0.027	0.027	0.000	0.000	0.000	0.000
293	A	315	ALA	0	-0.004	0.005	12.924	0.011	0.011	0.000	0.000	0.000	0.000
294	A	316	GLU	-1	-0.847	-0.917	13.934	-0.213	-0.213	0.000	0.000	0.000	0.000
295	A	317	LEU	0	-0.041	-0.012	16.674	0.045	0.045	0.000	0.000	0.000	0.000
296	A	318	PHE	0	0.050	0.007	11.536	0.038	0.038	0.000	0.000	0.000	0.000
297	A	319	ALA	0	0.005	0.016	13.509	0.048	0.048	0.000	0.000	0.000	0.000
298	A	320	LEU	0	-0.076	-0.029	14.656	0.053	0.053	0.000	0.000	0.000	0.000
299	A	321	PHE	0	0.018	-0.016	14.455	0.036	0.036	0.000	0.000	0.000	0.000
300	A	322	TRP	0	0.023	0.009	11.891	0.083	0.083	0.000	0.000	0.000	0.000
301	A	323	ARG	1	0.817	0.877	14.155	0.148	0.148	0.000	0.000	0.000	0.000
302	A	324	LYS	1	0.745	0.849	17.483	0.052	0.052	0.000	0.000	0.000	0.000
303	A	325	ARG	1	0.879	0.940	14.679	-0.069	-0.069	0.000	0.000	0.000	0.000
304	A	326	ASP	-1	-0.836	-0.893	17.067	0.124	0.124	0.000	0.000	0.000	0.000
305	A	327	LYS	1	0.798	0.895	20.091	-0.017	-0.017	0.000	0.000	0.000	0.000
306	A	328	ILE	0	-0.057	-0.025	17.521	-0.012	-0.012	0.000	0.000	0.000	0.000
307	A	329	ALA	0	0.017	0.017	18.479	0.026	0.026	0.000	0.000	0.000	0.000
308	A	330	ARG	1	0.857	0.920	16.852	-0.057	-0.057	0.000	0.000	0.000	0.000
309	A	331	VAL	0	0.026	0.031	13.992	-0.040	-0.040	0.000	0.000	0.000	0.000
310	A	332	SER	0	-0.067	-0.048	15.142	0.059	0.059	0.000	0.000	0.000	0.000
311	A	333	VAL	0	0.039	0.045	14.201	-0.019	-0.019	0.000	0.000	0.000	0.000
312	A	334	TRP	0	-0.036	-0.026	16.756	0.046	0.046	0.000	0.000	0.000	0.000
313	A	335	GLY	0	0.016	-0.020	18.328	-0.006	-0.006	0.000	0.000	0.000	0.000
314	A	336	VAL	0	-0.009	-0.004	13.465	-0.030	-0.030	0.000	0.000	0.000	0.000
315	A	337	SER	0	0.011	-0.023	15.151	-0.095	-0.095	0.000	0.000	0.000	0.000
316	A	338	ASP	-1	-0.778	-0.887	17.365	-0.297	-0.297	0.000	0.000	0.000	0.000
317	A	339	ASP	-1	-0.848	-0.892	19.961	-0.140	-0.140	0.000	0.000	0.000	0.000
318	A	340	MET	0	-0.060	0.003	20.468	0.017	0.017	0.000	0.000	0.000	0.000
319	A	341	SER	0	0.022	0.017	21.620	0.018	0.018	0.000	0.000	0.000	0.000
320	A	342	TRP	0	0.004	-0.018	23.390	0.004	0.004	0.000	0.000	0.000	0.000
321	A	343	LYS	1	0.830	0.913	23.853	0.132	0.132	0.000	0.000	0.000	0.000
322	A	344	ASN	0	-0.016	-0.010	24.091	-0.021	-0.021	0.000	0.000	0.000	0.000
323	A	345	ASP	-1	-0.863	-0.921	27.880	-0.076	-0.076	0.000	0.000	0.000	0.000
324	A	346	TYR	0	-0.051	-0.017	29.922	0.010	0.010	0.000	0.000	0.000	0.000
325	A	347	PRO	0	-0.024	-0.026	29.624	-0.010	-0.010	0.000	0.000	0.000	0.000
326	A	348	VAL	0	-0.026	-0.032	32.674	0.006	0.006	0.000	0.000	0.000	0.000
327	A	349	PRO	0	0.012	0.011	32.938	-0.006	-0.006	0.000	0.000	0.000	0.000
328	A	350	GLY	0	0.026	0.009	32.792	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	351	ARG	1	0.757	0.875	29.839	0.116	0.116	0.000	0.000	0.000	0.000
330	A	352	THR	0	-0.023	-0.007	25.482	0.002	0.002	0.000	0.000	0.000	0.000
331	A	353	ASN	0	0.020	-0.003	24.665	-0.032	-0.032	0.000	0.000	0.000	0.000
332	A	354	TYR	0	-0.028	-0.029	20.242	-0.006	-0.006	0.000	0.000	0.000	0.000
333	A	355	PRO	0	0.028	0.029	19.751	-0.036	-0.036	0.000	0.000	0.000	0.000
334	A	356	LEU	0	0.010	0.031	16.469	-0.003	-0.003	0.000	0.000	0.000	0.000
335	A	357	LEU	0	0.012	0.001	10.190	-0.039	-0.039	0.000	0.000	0.000	0.000
336	A	358	PHE	0	0.019	0.001	8.795	-0.150	-0.150	0.000	0.000	0.000	0.000
337	A	359	ASP	-1	-0.763	-0.883	13.888	-0.305	-0.305	0.000	0.000	0.000	0.000
338	A	360	ARG	1	0.860	0.927	16.921	0.229	0.229	0.000	0.000	0.000	0.000
339	A	361	ASN	0	-0.080	-0.047	17.428	0.066	0.066	0.000	0.000	0.000	0.000
340	A	362	HIS	1	0.767	0.871	15.079	0.163	0.163	0.000	0.000	0.000	0.000
341	A	363	GLN	0	0.042	0.030	12.292	-0.061	-0.061	0.000	0.000	0.000	0.000
342	A	364	PRO	0	-0.001	-0.010	8.508	0.051	0.051	0.000	0.000	0.000	0.000
343	A	365	LYS	1	0.790	0.903	10.827	0.533	0.533	0.000	0.000	0.000	0.000
344	A	366	PRO	0	0.031	-0.001	11.282	-0.120	-0.120	0.000	0.000	0.000	0.000
345	A	367	ALA	0	0.006	0.008	11.539	-0.070	-0.070	0.000	0.000	0.000	0.000
346	A	368	LEU	0	-0.003	0.012	6.797	0.000	0.000	0.000	0.000	0.000	0.000
347	A	369	ASP	-1	-0.888	-0.945	6.480	-2.478	-2.478	0.000	0.000	0.000	0.000
348	A	370	ALA	0	-0.013	-0.007	6.848	-0.180	-0.180	0.000	0.000	0.000	0.000
349	A	371	VAL	0	-0.001	0.001	8.156	0.054	0.054	0.000	0.000	0.000	0.000
350	A	372	VAL	0	-0.003	-0.007	2.087	-0.156	-1.793	4.629	-1.275	-1.717	-0.002
351	A	373	ALA	0	0.014	0.019	4.442	0.009	0.145	-0.001	-0.016	-0.118	0.000
352	A	374	VAL	0	-0.007	0.008	6.454	0.363	0.363	0.000	0.000	0.000	0.000
353	A	375	PRO	0	-0.024	-0.007	6.555	0.098	0.098	0.000	0.000	0.000	0.000
354	A	376	SER	0	-0.058	-0.030	6.983	-0.014	-0.014	0.000	0.000	0.000	0.000
355	A	377	ALA	0	-0.091	-0.039	8.809	0.118	0.118	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:23:THR)