FMO DATABASE

FMODB ID: K9LJ3

Calculation Name: 3D0C-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3D0C

Chain ID: A

ChEMBL ID:

UniProt ID: Q8EMJ7

Base Structure: X-ray

Registration Date: 2023-09-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	302
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4467588.05108
FMO2-HF: Nuclear repulsion	4351577.920942
FMO2-HF: Total energy	-116010.130137
FMO2-MP2: Total energy	-116353.965135

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:LEU)

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

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.
-5.79	0.846	3.808	-2.841	-7.602	-0.019

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : 0.003

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	0.068	0.008	2.719	-2.983	0.707	1.204	-1.825	-3.071	-0.010
4	A	4	GLY	0	0.009	0.015	3.840	0.559	0.668	0.002	0.024	-0.136	0.000
5	A	5	GLU	-1	-0.820	-0.902	5.720	-0.063	-0.063	0.000	0.000	0.000	0.000
6	A	6	PHE	0	-0.013	-0.009	2.605	-2.145	-0.496	2.520	-0.847	-3.321	-0.009
7	A	7	SER	0	-0.028	-0.022	4.850	0.265	0.333	-0.001	-0.006	-0.061	0.000
8	A	8	LYS	1	0.808	0.886	7.657	0.560	0.560	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.840	0.916	4.176	-0.313	-0.174	-0.001	-0.009	-0.129	0.000
10	A	10	PHE	0	-0.023	-0.021	7.276	0.068	0.068	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.076	-0.039	12.130	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.042	-0.007	14.346	0.026	0.026	0.000	0.000	0.000	0.000
13	A	13	ILE	0	-0.032	-0.006	16.921	-0.025	-0.025	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.035	-0.022	15.163	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.053	0.020	16.708	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.079	-0.038	17.919	0.000	0.000	0.000	0.000	0.000	0.000
17	A	17	ASN	0	0.026	0.011	19.027	0.002	0.002	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.008	0.004	21.509	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.014	0.012	23.352	0.010	0.010	0.000	0.000	0.000	0.000
20	A	20	PRO	0	-0.002	0.031	25.711	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	21	PHE	0	-0.013	-0.012	28.085	0.003	0.003	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.051	-0.029	31.932	0.000	0.000	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.938	-0.980	35.006	0.016	0.016	0.000	0.000	0.000	0.000
24	A	24	GLY	0	-0.001	0.005	38.656	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.058	-0.034	36.715	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.826	0.913	34.171	0.003	0.003	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.852	-0.927	32.309	0.022	0.022	0.000	0.000	0.000	0.000
28	A	28	ILE	0	0.011	0.017	25.750	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.777	-0.858	29.541	0.052	0.052	0.000	0.000	0.000	0.000
30	A	30	TRP	0	0.030	-0.002	22.978	0.005	0.005	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.799	0.893	26.410	-0.074	-0.074	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.037	0.016	28.130	0.003	0.003	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.014	-0.009	21.868	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.792	-0.874	23.446	0.108	0.108	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.793	-0.886	24.069	0.082	0.082	0.000	0.000	0.000	0.000
36	A	36	ASN	0	-0.016	-0.013	23.891	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.040	0.016	18.874	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.780	-0.861	21.183	0.161	0.161	0.000	0.000	0.000	0.000
39	A	39	PHE	0	-0.046	-0.011	23.234	0.003	0.003	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.000	0.002	20.283	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.006	-0.002	16.513	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	42	GLN	0	-0.090	-0.038	20.236	0.011	0.011	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.080	-0.057	23.385	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.017	0.018	20.425	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.050	-0.029	17.034	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.819	-0.879	13.981	0.048	0.048	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.048	-0.019	11.637	0.010	0.010	0.000	0.000	0.000	0.000
48	A	48	ILE	0	0.005	0.010	13.235	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.032	-0.021	13.607	-0.013	-0.013	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.090	0.055	14.364	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.034	-0.029	16.694	-0.013	-0.013	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.058	0.029	18.925	-0.021	-0.021	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.053	-0.048	19.803	0.017	0.017	0.000	0.000	0.000	0.000
54	A	54	THR	0	0.012	0.004	23.028	0.002	0.002	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.029	0.029	22.608	0.010	0.010	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.769	-0.898	23.609	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	57	PHE	0	0.022	0.020	20.875	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	TYR	0	-0.018	-0.020	23.447	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.015	0.006	26.666	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.039	0.000	23.208	0.009	0.009	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.030	-0.046	26.631	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.007	-0.014	22.913	0.002	0.002	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.926	-0.953	23.128	0.035	0.035	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.722	-0.826	23.606	0.013	0.013	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.031	0.020	20.943	0.006	0.006	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.849	0.922	19.010	0.002	0.002	0.000	0.000	0.000	0.000
67	A	67	GLN	0	-0.027	-0.009	19.212	0.016	0.016	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.008	0.001	19.726	0.016	0.016	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.020	-0.006	15.441	0.010	0.010	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.025	-0.012	15.816	0.012	0.012	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.842	0.895	16.975	-0.087	-0.087	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.013	-0.015	15.966	0.015	0.015	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.012	-0.021	11.721	0.009	0.009	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.940	-0.980	14.437	0.233	0.233	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.064	-0.011	16.654	0.022	0.022	0.000	0.000	0.000	0.000
76	A	76	VAL	0	0.009	0.014	13.343	0.011	0.011	0.000	0.000	0.000	0.000
77	A	77	ASN	0	-0.046	-0.018	14.181	0.059	0.059	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.009	0.001	10.978	0.037	0.037	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.661	0.778	11.928	-0.201	-0.201	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.021	0.017	12.914	-0.036	-0.036	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.033	-0.001	7.598	0.051	0.051	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.004	0.006	9.287	-0.064	-0.064	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.058	-0.040	9.100	-0.053	-0.053	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.039	0.022	11.245	0.013	0.013	0.000	0.000	0.000	0.000
85	A	85	GLY	0	-0.015	-0.005	13.482	-0.045	-0.045	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.024	-0.016	14.054	0.024	0.024	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.052	0.009	17.495	-0.018	-0.018	0.000	0.000	0.000	0.000
88	A	88	TYR	0	0.039	0.016	20.695	0.006	0.006	0.000	0.000	0.000	0.000
89	A	89	SER	0	-0.027	-0.017	23.478	-0.016	-0.016	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.075	0.031	19.722	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.872	-0.936	19.678	-0.129	-0.129	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.006	0.005	20.366	0.005	0.005	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.007	0.014	17.825	0.011	0.011	0.000	0.000	0.000	0.000
94	A	94	ILE	0	0.031	0.008	15.519	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.873	-0.916	15.972	-0.022	-0.022	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.037	-0.030	17.546	0.023	0.023	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.024	0.013	13.633	0.020	0.020	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.828	0.884	12.370	0.180	0.180	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.008	0.009	13.324	0.043	0.043	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.006	0.009	12.722	0.037	0.037	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.012	-0.011	7.566	0.037	0.037	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.978	-0.980	10.051	0.313	0.313	0.000	0.000	0.000	0.000
103	A	103	SER	0	-0.030	-0.012	12.528	0.045	0.045	0.000	0.000	0.000	0.000
104	A	104	GLY	0	-0.014	-0.005	9.505	0.025	0.025	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.042	-0.018	8.808	0.067	0.067	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.808	-0.886	4.880	0.441	0.441	0.000	0.000	0.000	0.000
107	A	107	CYS	0	-0.091	-0.036	4.678	-0.402	-0.311	-0.001	-0.004	-0.085	0.000
108	A	108	VAL	0	0.017	0.017	7.341	0.117	0.117	0.000	0.000	0.000	0.000
109	A	109	MET	0	-0.005	-0.014	10.948	-0.067	-0.067	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.009	0.004	14.011	0.042	0.042	0.000	0.000	0.000	0.000
111	A	111	HIS	0	-0.018	-0.027	16.505	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	112	GLN	0	-0.012	-0.016	19.925	-0.012	-0.012	0.000	0.000	0.000	0.000
113	A	113	PRO	0	-0.011	-0.009	22.278	0.012	0.012	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.022	0.012	24.329	0.006	0.006	0.000	0.000	0.000	0.000
115	A	115	HIS	0	-0.038	-0.014	25.176	0.010	0.010	0.000	0.000	0.000	0.000
116	A	116	PRO	0	0.000	0.007	29.200	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	117	TYR	0	-0.047	-0.031	31.467	0.004	0.004	0.000	0.000	0.000	0.000
118	A	118	ILE	0	0.018	0.016	24.812	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	119	THR	0	0.002	-0.003	28.298	0.003	0.003	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.752	-0.881	25.867	-0.183	-0.183	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.003	-0.004	24.725	-0.015	-0.015	0.000	0.000	0.000	0.000
122	A	122	GLY	0	-0.001	0.006	24.802	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.020	0.003	22.856	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.001	0.002	20.391	-0.017	-0.017	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.818	-0.901	19.717	-0.296	-0.296	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.061	-0.029	20.204	-0.012	-0.012	0.000	0.000	0.000	0.000
127	A	127	TYR	0	0.017	-0.013	16.640	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.806	0.895	15.730	0.320	0.320	0.000	0.000	0.000	0.000
129	A	129	ASN	0	-0.059	-0.043	15.486	-0.028	-0.028	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.019	-0.003	14.614	0.004	0.004	0.000	0.000	0.000	0.000
131	A	131	ILE	0	0.014	0.004	10.482	-0.012	-0.012	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.908	-0.968	11.179	-0.556	-0.556	0.000	0.000	0.000	0.000
133	A	133	ALA	0	-0.025	-0.007	12.570	-0.020	-0.020	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.018	0.010	10.347	0.072	0.072	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.866	-0.917	8.149	-0.327	-0.327	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.027	0.021	4.593	-0.043	0.048	-0.001	-0.004	-0.085	0.000
137	A	137	PRO	0	0.013	0.009	2.961	-0.780	-0.037	0.087	-0.168	-0.662	0.000
138	A	138	SER	0	-0.027	-0.026	5.784	0.285	0.285	0.000	0.000	0.000	0.000
139	A	139	ILE	0	-0.010	0.004	9.256	-0.052	-0.052	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.014	0.004	11.825	0.042	0.042	0.000	0.000	0.000	0.000
141	A	141	TYR	0	-0.028	-0.007	15.568	0.011	0.011	0.000	0.000	0.000	0.000
142	A	142	PHE	0	0.001	0.004	18.550	0.015	0.015	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.961	0.965	20.577	0.119	0.119	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.845	-0.920	24.153	-0.118	-0.118	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.012	-0.004	26.587	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	146	HIS	0	-0.042	-0.014	29.087	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.022	0.015	24.138	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	SER	0	0.015	-0.010	26.765	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.753	-0.847	23.166	-0.204	-0.204	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.856	-0.911	22.207	-0.235	-0.235	0.000	0.000	0.000	0.000
151	A	151	VAL	0	-0.037	-0.008	20.356	-0.020	-0.020	0.000	0.000	0.000	0.000
152	A	152	ILE	0	0.013	0.011	16.953	-0.025	-0.025	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.830	0.894	17.726	0.201	0.201	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.846	-0.907	19.175	-0.353	-0.353	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.027	-0.006	15.491	-0.025	-0.025	0.000	0.000	0.000	0.000
156	A	156	ALA	0	0.005	0.005	13.977	-0.069	-0.069	0.000	0.000	0.000	0.000
157	A	157	PRO	0	-0.074	-0.039	13.276	-0.077	-0.077	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.023	0.005	11.546	-0.071	-0.071	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.870	-0.947	6.694	-1.778	-1.778	0.000	0.000	0.000	0.000
160	A	160	LYS	1	0.782	0.891	6.066	0.658	0.658	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.033	0.003	7.139	0.076	0.076	0.000	0.000	0.000	0.000
162	A	162	VAL	0	0.034	0.005	4.572	-0.016	0.040	-0.001	-0.002	-0.052	0.000
163	A	163	GLY	0	0.028	0.009	8.028	0.083	0.083	0.000	0.000	0.000	0.000
164	A	164	ILE	0	-0.057	-0.033	11.485	0.014	0.014	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.895	0.970	13.482	0.249	0.249	0.000	0.000	0.000	0.000
166	A	166	TYR	0	-0.015	-0.033	17.193	0.018	0.018	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.016	-0.001	20.216	0.014	0.014	0.000	0.000	0.000	0.000
168	A	168	ILE	0	-0.028	0.017	23.435	0.016	0.016	0.000	0.000	0.000	0.000
169	A	169	ASN	0	0.013	0.014	26.240	-0.011	-0.011	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.862	-0.932	28.120	-0.118	-0.118	0.000	0.000	0.000	0.000
171	A	171	ILE	0	0.044	0.008	27.924	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	172	GLN	0	-0.017	0.013	28.714	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.810	0.857	26.007	0.152	0.152	0.000	0.000	0.000	0.000
174	A	174	VAL	0	0.033	0.027	22.493	-0.016	-0.016	0.000	0.000	0.000	0.000
175	A	175	THR	0	0.006	-0.012	23.546	-0.016	-0.016	0.000	0.000	0.000	0.000
176	A	176	GLN	0	-0.089	-0.055	25.266	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.014	-0.005	20.325	-0.013	-0.013	0.000	0.000	0.000	0.000
178	A	178	MET	0	-0.035	0.004	19.508	-0.030	-0.030	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.902	0.959	20.930	0.176	0.176	0.000	0.000	0.000	0.000
180	A	180	ALA	0	-0.073	-0.027	22.393	0.005	0.005	0.000	0.000	0.000	0.000
181	A	181	VAL	0	0.014	0.015	15.814	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	182	PRO	0	-0.012	0.009	16.880	0.014	0.014	0.000	0.000	0.000	0.000
183	A	183	LYS	1	1.015	0.978	15.154	0.400	0.400	0.000	0.000	0.000	0.000
184	A	184	SER	0	-0.044	-0.026	13.094	-0.029	-0.029	0.000	0.000	0.000	0.000
185	A	185	SER	0	-0.013	-0.007	11.877	-0.075	-0.075	0.000	0.000	0.000	0.000
186	A	186	ASN	0	-0.029	-0.005	8.173	0.041	0.041	0.000	0.000	0.000	0.000
187	A	187	VAL	0	0.030	0.025	9.491	-0.042	-0.042	0.000	0.000	0.000	0.000
188	A	188	ALA	0	0.018	0.009	10.878	0.078	0.078	0.000	0.000	0.000	0.000
189	A	189	PHE	0	-0.007	-0.006	12.584	0.020	0.020	0.000	0.000	0.000	0.000
190	A	190	ILE	0	-0.007	-0.002	12.685	0.025	0.025	0.000	0.000	0.000	0.000
191	A	191	CYS	0	-0.004	0.012	17.211	0.004	0.004	0.000	0.000	0.000	0.000
192	A	192	GLY	0	0.020	-0.003	20.522	0.010	0.010	0.000	0.000	0.000	0.000
193	A	193	THR	0	-0.079	-0.076	21.101	0.007	0.007	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.020	0.022	23.413	0.009	0.009	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.679	-0.793	24.697	-0.055	-0.055	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.807	0.890	27.020	0.055	0.055	0.000	0.000	0.000	0.000
197	A	197	TRP	0	0.000	-0.019	26.666	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	198	ALA	0	0.037	0.015	23.883	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	199	PRO	0	0.070	0.035	25.006	-0.010	-0.010	0.000	0.000	0.000	0.000
200	A	200	PHE	0	-0.026	-0.005	27.391	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	201	PHE	0	-0.014	-0.016	22.115	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	202	TYR	0	0.068	0.033	19.849	-0.016	-0.016	0.000	0.000	0.000	0.000
203	A	203	HIS	0	-0.049	-0.014	23.855	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	204	ALA	0	-0.053	-0.028	24.997	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	205	GLY	0	-0.041	-0.026	22.337	-0.011	-0.011	0.000	0.000	0.000	0.000
206	A	206	ALA	0	-0.051	-0.028	19.145	-0.023	-0.023	0.000	0.000	0.000	0.000
207	A	207	VAL	0	-0.010	-0.013	14.410	0.011	0.011	0.000	0.000	0.000	0.000
208	A	208	GLY	0	0.091	0.063	16.731	0.015	0.015	0.000	0.000	0.000	0.000
209	A	209	PHE	0	-0.089	-0.047	17.730	-0.010	-0.010	0.000	0.000	0.000	0.000
210	A	210	THR	0	-0.021	-0.005	18.225	0.003	0.003	0.000	0.000	0.000	0.000
211	A	211	SER	0	-0.002	-0.037	20.103	0.007	0.007	0.000	0.000	0.000	0.000
212	A	212	GLY	0	0.013	0.006	22.191	0.003	0.003	0.000	0.000	0.000	0.000
213	A	213	LEU	0	0.065	0.034	24.995	0.009	0.009	0.000	0.000	0.000	0.000
214	A	214	VAL	0	0.020	0.005	21.630	0.008	0.008	0.000	0.000	0.000	0.000
215	A	215	ASN	0	-0.033	-0.030	23.756	0.018	0.018	0.000	0.000	0.000	0.000
216	A	216	VAL	0	-0.031	-0.019	26.167	0.005	0.005	0.000	0.000	0.000	0.000
217	A	217	PHE	0	0.043	0.014	28.996	0.004	0.004	0.000	0.000	0.000	0.000
218	A	218	PRO	0	0.006	0.016	24.738	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	219	GLN	0	0.020	0.007	26.153	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	220	LYS	1	0.850	0.928	28.472	0.005	0.005	0.000	0.000	0.000	0.000
221	A	221	SER	0	-0.015	-0.031	24.689	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	222	PHE	0	0.015	-0.014	19.857	-0.010	-0.010	0.000	0.000	0.000	0.000
223	A	223	ALA	0	0.018	0.025	25.238	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	224	LEU	0	-0.009	-0.002	26.633	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.023	-0.010	19.997	-0.008	-0.008	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.845	-0.899	24.103	-0.010	-0.010	0.000	0.000	0.000	0.000
227	A	227	ALA	0	-0.016	-0.005	25.931	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	228	LEU	0	-0.043	-0.027	24.330	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	229	GLU	-1	-0.954	-0.977	20.470	-0.066	-0.066	0.000	0.000	0.000	0.000
230	A	230	GLU	-1	-0.903	-0.946	24.379	-0.024	-0.024	0.000	0.000	0.000	0.000
231	A	231	GLY	0	-0.044	-0.015	27.338	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	ASN	0	-0.095	-0.055	28.936	0.000	0.000	0.000	0.000	0.000	0.000
233	A	233	GLN	0	0.037	0.005	31.086	0.002	0.002	0.000	0.000	0.000	0.000
234	A	234	GLU	-1	-0.921	-0.957	33.638	-0.042	-0.042	0.000	0.000	0.000	0.000
235	A	235	LYS	1	0.851	0.917	30.393	0.019	0.019	0.000	0.000	0.000	0.000
236	A	236	ILE	0	-0.018	-0.007	28.994	0.000	0.000	0.000	0.000	0.000	0.000
237	A	237	TRP	0	-0.062	-0.044	31.569	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	238	ASP	-1	-0.891	-0.940	34.578	-0.025	-0.025	0.000	0.000	0.000	0.000
239	A	239	VAL	0	-0.032	-0.024	30.361	0.002	0.002	0.000	0.000	0.000	0.000
240	A	240	TRP	0	-0.060	-0.039	30.490	0.001	0.001	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.962	-0.993	32.621	-0.035	-0.035	0.000	0.000	0.000	0.000
242	A	242	ASP	-1	-0.804	-0.872	34.429	-0.013	-0.013	0.000	0.000	0.000	0.000
243	A	243	VAL	0	0.009	0.002	30.006	0.002	0.002	0.000	0.000	0.000	0.000
244	A	244	VAL	0	-0.023	-0.005	32.904	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	PRO	0	0.022	0.006	34.010	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	246	PHE	0	0.027	0.016	29.848	0.001	0.001	0.000	0.000	0.000	0.000
247	A	247	GLU	-1	-0.813	-0.904	28.200	-0.052	-0.052	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.809	-0.889	32.032	-0.053	-0.053	0.000	0.000	0.000	0.000
249	A	249	LEU	0	-0.012	-0.010	35.286	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	250	ARG	1	0.768	0.864	26.253	0.050	0.050	0.000	0.000	0.000	0.000
251	A	251	ALA	0	0.023	0.011	32.824	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	252	LYS	1	0.735	0.857	33.849	0.025	0.025	0.000	0.000	0.000	0.000
253	A	253	HIS	0	-0.061	-0.057	36.493	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	254	ASN	0	-0.036	-0.019	34.616	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	255	ASN	0	-0.017	-0.007	31.088	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	256	GLY	0	0.001	0.015	32.540	0.001	0.001	0.000	0.000	0.000	0.000
257	A	257	ASN	0	-0.017	-0.035	34.472	0.005	0.005	0.000	0.000	0.000	0.000
258	A	258	ASN	0	-0.051	0.005	28.190	0.004	0.004	0.000	0.000	0.000	0.000
259	A	259	VAL	0	0.049	0.026	27.651	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	VAL	0	0.019	0.020	30.109	0.005	0.005	0.000	0.000	0.000	0.000
261	A	261	ILE	0	0.000	0.003	33.032	0.004	0.004	0.000	0.000	0.000	0.000
262	A	262	ILE	0	-0.016	-0.004	27.102	0.003	0.003	0.000	0.000	0.000	0.000
263	A	263	LYS	1	0.770	0.865	29.112	0.003	0.003	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.749	-0.863	32.363	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	265	ALA	0	0.004	0.009	33.329	0.002	0.002	0.000	0.000	0.000	0.000
266	A	266	MET	0	-0.052	-0.014	28.073	0.001	0.001	0.000	0.000	0.000	0.000
267	A	267	GLU	-1	-0.753	-0.862	33.221	0.026	0.026	0.000	0.000	0.000	0.000
268	A	268	GLN	0	-0.092	-0.052	36.284	0.001	0.001	0.000	0.000	0.000	0.000
269	A	269	LEU	0	-0.047	-0.019	34.007	0.000	0.000	0.000	0.000	0.000	0.000
270	A	270	GLY	0	-0.050	-0.019	36.193	0.004	0.004	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.068	-0.023	30.205	0.005	0.005	0.000	0.000	0.000	0.000
272	A	272	ARG	1	0.804	0.856	31.532	-0.051	-0.051	0.000	0.000	0.000	0.000
273	A	273	ALA	0	-0.010	-0.015	30.541	0.002	0.002	0.000	0.000	0.000	0.000
274	A	274	GLY	0	-0.020	-0.009	31.623	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	275	VAL	0	-0.017	-0.010	34.390	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	276	THR	0	-0.010	-0.019	31.613	0.002	0.002	0.000	0.000	0.000	0.000
277	A	277	ARG	1	0.744	0.851	29.517	0.000	0.000	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.818	-0.883	33.458	-0.013	-0.013	0.000	0.000	0.000	0.000
279	A	279	PRO	0	-0.056	-0.035	32.716	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	280	VAL	0	-0.005	-0.007	32.724	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	281	ASN	0	0.005	0.004	35.635	0.005	0.005	0.000	0.000	0.000	0.000
282	A	282	PRO	0	0.010	0.000	38.055	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	283	LEU	0	0.014	0.019	36.844	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.034	-0.051	40.307	0.003	0.003	0.000	0.000	0.000	0.000
285	A	285	PRO	0	0.004	-0.024	43.641	0.001	0.001	0.000	0.000	0.000	0.000
286	A	286	ASN	0	0.005	0.007	45.826	0.002	0.002	0.000	0.000	0.000	0.000
287	A	287	ASP	-1	-0.728	-0.804	40.158	-0.024	-0.024	0.000	0.000	0.000	0.000
288	A	288	ARG	1	0.796	0.889	40.735	0.006	0.006	0.000	0.000	0.000	0.000
289	A	289	LEU	0	0.018	0.022	42.285	0.001	0.001	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.818	-0.906	41.992	-0.023	-0.023	0.000	0.000	0.000	0.000
291	A	291	LEU	0	-0.004	0.007	36.280	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	292	GLU	-1	-0.901	-0.955	39.980	0.000	0.000	0.000	0.000	0.000	0.000
293	A	293	GLU	-1	-0.961	-0.987	42.295	-0.010	-0.010	0.000	0.000	0.000	0.000
294	A	294	LEU	0	-0.025	-0.002	36.367	0.000	0.000	0.000	0.000	0.000	0.000
295	A	295	LEU	0	0.012	0.008	35.877	0.001	0.001	0.000	0.000	0.000	0.000
296	A	296	LYS	1	0.879	0.937	39.431	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	297	SER	0	-0.036	-0.004	41.432	0.002	0.002	0.000	0.000	0.000	0.000
298	A	298	TRP	0	0.006	-0.012	33.150	0.002	0.002	0.000	0.000	0.000	0.000
299	A	299	ASN	0	0.020	0.022	39.290	0.001	0.001	0.000	0.000	0.000	0.000
300	A	300	THR	0	-0.127	-0.080	41.014	0.002	0.002	0.000	0.000	0.000	0.000
301	A	301	GLN	0	-0.074	-0.039	37.544	0.002	0.002	0.000	0.000	0.000	0.000
302	A	302	GLU	-1	-0.980	-0.993	36.859	0.012	0.012	0.000	0.000	0.000	0.000

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