FMO DATABASE

FMODB ID: R9G68

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	302
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4451278.8121
FMO2-HF: Nuclear repulsion	4335270.273307
FMO2-HF: Total energy	-116008.538793
FMO2-MP2: Total energy	-116352.535219

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.
-5.376	-1.027	3.465	-1.532	-6.281	-0.01

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 : -0.023 / q_NPA : -0.023

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	0.082	0.023	2.581	-2.810	-0.135	2.966	-1.448	-4.194	-0.006
4	A	4	GLY	0	-0.012	-0.005	3.289	0.953	0.655	0.021	0.478	-0.201	0.000
5	A	5	GLU	-1	-0.861	-0.921	5.280	0.098	0.098	0.000	0.000	0.000	0.000
6	A	6	PHE	0	-0.017	-0.012	2.698	-1.469	0.078	0.477	-0.507	-1.517	-0.004
7	A	7	SER	0	-0.007	-0.016	4.834	0.273	0.345	-0.001	-0.004	-0.067	0.000
8	A	8	LYS	1	0.856	0.922	7.696	0.395	0.395	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.917	0.963	5.013	0.571	0.571	0.000	0.000	0.000	0.000
10	A	10	PHE	0	-0.052	-0.032	7.503	0.065	0.065	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.049	-0.001	12.231	0.032	0.032	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.105	0.043	14.453	0.034	0.034	0.000	0.000	0.000	0.000
13	A	13	ILE	0	-0.025	0.000	16.998	-0.017	-0.017	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.060	-0.029	14.936	-0.027	-0.027	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.030	0.004	16.645	0.011	0.011	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.083	-0.034	17.882	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	17	ASN	0	0.046	0.025	19.456	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.009	-0.002	21.821	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.013	0.002	23.772	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	20	PRO	0	-0.024	0.021	26.066	0.002	0.002	0.000	0.000	0.000	0.000
21	A	21	PHE	0	0.000	0.000	28.511	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.050	-0.044	32.107	0.005	0.005	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.942	-0.980	35.253	-0.043	-0.043	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.004	0.009	38.936	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.063	-0.035	36.892	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.954	1.003	34.702	0.065	0.065	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.893	-0.939	32.904	-0.074	-0.074	0.000	0.000	0.000	0.000
28	A	28	ILE	0	0.046	0.023	26.151	0.001	0.001	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.837	-0.905	30.010	-0.049	-0.049	0.000	0.000	0.000	0.000
30	A	30	TRP	0	0.034	-0.013	23.481	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.772	0.892	26.954	0.035	0.035	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.043	0.007	28.271	0.001	0.001	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.004	-0.001	22.210	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.778	-0.892	23.606	-0.065	-0.065	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.790	-0.902	24.182	-0.039	-0.039	0.000	0.000	0.000	0.000
36	A	36	ASN	0	-0.018	-0.009	23.883	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.038	0.008	19.105	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.816	-0.901	21.178	-0.033	-0.033	0.000	0.000	0.000	0.000
39	A	39	PHE	0	-0.049	-0.008	23.255	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.004	0.004	20.277	0.001	0.001	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.007	0.001	16.644	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	42	GLN	0	-0.070	-0.022	20.321	0.013	0.013	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.121	-0.097	23.275	0.012	0.012	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.028	0.022	20.604	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.059	-0.015	16.709	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.872	-0.934	13.751	-0.118	-0.118	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.034	-0.011	11.486	-0.035	-0.035	0.000	0.000	0.000	0.000
48	A	48	ILE	0	0.013	0.012	13.385	0.024	0.024	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.062	-0.050	13.852	-0.036	-0.036	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.036	0.043	14.461	0.021	0.021	0.000	0.000	0.000	0.000
51	A	51	ASN	0	0.006	-0.022	17.094	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.094	0.052	19.559	-0.018	-0.018	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.003	-0.033	20.287	0.017	0.017	0.000	0.000	0.000	0.000
54	A	54	THR	0	-0.023	-0.004	23.121	0.009	0.009	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.025	0.021	23.083	0.011	0.011	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.783	-0.905	24.062	-0.094	-0.094	0.000	0.000	0.000	0.000
57	A	57	PHE	0	0.019	0.019	21.272	0.002	0.002	0.000	0.000	0.000	0.000
58	A	58	TYR	0	-0.018	-0.028	24.048	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.019	0.013	27.064	0.006	0.006	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.049	-0.008	23.876	0.009	0.009	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.001	0.005	27.396	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.033	-0.005	23.185	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.967	-0.986	23.666	-0.100	-0.100	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.732	-0.861	24.466	-0.100	-0.100	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.021	0.016	21.530	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.847	0.899	19.614	0.153	0.153	0.000	0.000	0.000	0.000
67	A	67	GLN	0	0.009	0.012	19.822	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.011	0.012	20.276	0.006	0.006	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.013	-0.006	15.999	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.012	-0.008	16.548	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.840	0.909	17.710	0.075	0.075	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.020	-0.014	16.219	0.011	0.011	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.007	-0.003	12.250	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.943	-0.976	14.718	-0.056	-0.056	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.064	-0.002	16.810	0.020	0.020	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.016	-0.006	13.672	0.018	0.018	0.000	0.000	0.000	0.000
77	A	77	ASN	0	-0.046	-0.023	14.412	0.023	0.023	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.007	0.001	11.088	0.033	0.033	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.697	0.833	12.034	0.042	0.042	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.021	0.015	12.692	0.004	0.004	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.042	-0.007	7.553	-0.042	-0.042	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.003	-0.012	9.417	0.015	0.015	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.055	-0.033	9.564	-0.074	-0.074	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.047	0.009	11.477	0.055	0.055	0.000	0.000	0.000	0.000
85	A	85	GLY	0	-0.019	0.004	13.810	-0.039	-0.039	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.019	-0.006	14.557	0.026	0.026	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.055	0.004	17.930	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	88	TYR	0	0.043	0.018	21.035	0.006	0.006	0.000	0.000	0.000	0.000
89	A	89	SER	0	-0.021	0.002	23.349	-0.014	-0.014	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.088	0.031	20.197	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.859	-0.931	20.258	-0.225	-0.225	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.030	-0.013	21.062	0.000	0.000	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.000	0.020	18.284	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	94	ILE	0	0.046	0.013	16.011	-0.021	-0.021	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.897	-0.907	16.442	-0.182	-0.182	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.034	-0.034	17.944	0.006	0.006	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.008	0.006	14.064	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.963	0.962	13.036	0.327	0.327	0.000	0.000	0.000	0.000
99	A	99	SER	0	0.001	0.009	13.898	0.018	0.018	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.006	0.001	13.431	0.020	0.020	0.000	0.000	0.000	0.000
101	A	101	ILE	0	0.005	-0.001	8.232	0.017	0.017	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.980	-0.971	10.649	-0.150	-0.150	0.000	0.000	0.000	0.000
103	A	103	SER	0	-0.031	-0.013	13.000	0.048	0.048	0.000	0.000	0.000	0.000
104	A	104	GLY	0	-0.015	-0.012	10.201	0.040	0.040	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.060	-0.020	9.451	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.832	-0.910	5.373	-0.404	-0.404	0.000	0.000	0.000	0.000
107	A	107	CYS	0	-0.076	-0.025	5.257	-0.283	-0.283	0.000	0.000	0.000	0.000
108	A	108	VAL	0	0.002	0.028	7.731	0.135	0.135	0.000	0.000	0.000	0.000
109	A	109	MET	0	-0.024	-0.028	11.314	-0.045	-0.045	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.020	-0.005	14.166	0.042	0.042	0.000	0.000	0.000	0.000
111	A	111	HIS	0	-0.040	-0.036	16.684	0.009	0.009	0.000	0.000	0.000	0.000
112	A	112	GLN	0	0.016	0.002	20.135	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	113	PRO	0	-0.002	-0.008	22.087	0.010	0.010	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.021	0.013	24.372	0.010	0.010	0.000	0.000	0.000	0.000
115	A	115	HIS	0	-0.040	-0.018	25.233	0.013	0.013	0.000	0.000	0.000	0.000
116	A	116	PRO	0	0.006	0.011	29.380	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	117	TYR	0	-0.056	-0.034	31.725	0.006	0.006	0.000	0.000	0.000	0.000
118	A	118	ILE	0	0.037	0.023	24.668	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	119	THR	0	0.003	0.004	28.275	0.004	0.004	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.757	-0.887	26.053	-0.186	-0.186	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.002	-0.009	24.929	-0.015	-0.015	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.007	0.008	25.062	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.007	0.002	22.970	-0.012	-0.012	0.000	0.000	0.000	0.000
124	A	124	VAL	0	0.002	0.002	20.061	-0.025	-0.025	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.904	-0.951	19.851	-0.279	-0.279	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.095	-0.058	20.364	-0.019	-0.019	0.000	0.000	0.000	0.000
127	A	127	TYR	0	0.012	-0.022	16.765	-0.014	-0.014	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.914	0.974	15.694	0.294	0.294	0.000	0.000	0.000	0.000
129	A	129	ASN	0	0.023	0.004	15.641	-0.045	-0.045	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.025	-0.007	14.818	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	131	ILE	0	-0.005	-0.004	10.425	-0.033	-0.033	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.948	-0.988	11.355	-0.546	-0.546	0.000	0.000	0.000	0.000
133	A	133	ALA	0	-0.048	-0.014	12.994	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.067	-0.021	10.325	0.063	0.063	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.941	-0.957	8.119	-0.769	-0.769	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.012	-0.005	4.838	-0.066	-0.066	0.000	0.000	0.000	0.000
137	A	137	PRO	0	-0.028	-0.003	3.883	-0.223	0.086	0.003	-0.050	-0.261	0.000
138	A	138	SER	0	0.011	-0.017	6.351	0.234	0.234	0.000	0.000	0.000	0.000
139	A	139	ILE	0	-0.013	0.002	9.668	-0.022	-0.022	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.015	-0.002	11.898	0.037	0.037	0.000	0.000	0.000	0.000
141	A	141	TYR	0	-0.020	0.007	15.539	0.023	0.023	0.000	0.000	0.000	0.000
142	A	142	PHE	0	0.010	0.003	18.595	0.010	0.010	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.940	0.964	20.962	0.184	0.184	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.845	-0.920	24.528	-0.147	-0.147	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.008	-0.009	26.892	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	146	HIS	0	-0.043	-0.014	28.969	0.004	0.004	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.026	0.018	24.626	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	SER	0	0.039	0.020	26.846	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.739	-0.843	23.409	-0.210	-0.210	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.891	-0.972	22.291	-0.205	-0.205	0.000	0.000	0.000	0.000
151	A	151	VAL	0	-0.035	-0.006	20.231	-0.014	-0.014	0.000	0.000	0.000	0.000
152	A	152	ILE	0	0.009	0.004	17.194	-0.026	-0.026	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.846	0.922	17.681	0.169	0.169	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.935	-0.968	18.825	-0.285	-0.285	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.032	-0.016	15.383	-0.021	-0.021	0.000	0.000	0.000	0.000
156	A	156	ALA	0	-0.026	-0.006	13.955	-0.065	-0.065	0.000	0.000	0.000	0.000
157	A	157	PRO	0	-0.055	-0.036	12.693	-0.067	-0.067	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.023	0.004	11.223	-0.047	-0.047	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.863	-0.934	6.282	-1.325	-1.325	0.000	0.000	0.000	0.000
160	A	160	LYS	1	0.832	0.915	6.226	0.879	0.879	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.039	0.004	7.278	0.054	0.054	0.000	0.000	0.000	0.000
162	A	162	VAL	0	0.072	0.032	4.737	-0.057	-0.013	-0.001	-0.001	-0.041	0.000
163	A	163	GLY	0	0.016	-0.005	8.189	0.069	0.069	0.000	0.000	0.000	0.000
164	A	164	ILE	0	-0.033	-0.014	11.472	0.008	0.008	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.918	0.977	14.212	0.395	0.395	0.000	0.000	0.000	0.000
166	A	166	TYR	0	-0.028	-0.058	17.395	0.015	0.015	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.004	-0.011	20.448	0.013	0.013	0.000	0.000	0.000	0.000
168	A	168	ILE	0	-0.010	0.021	23.498	0.014	0.014	0.000	0.000	0.000	0.000
169	A	169	ASN	0	0.001	0.009	26.352	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.841	-0.927	27.976	-0.117	-0.117	0.000	0.000	0.000	0.000
171	A	171	ILE	0	0.039	-0.007	27.604	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	172	GLN	0	-0.011	0.005	28.535	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.794	0.853	25.806	0.165	0.165	0.000	0.000	0.000	0.000
174	A	174	VAL	0	0.024	0.029	22.595	-0.011	-0.011	0.000	0.000	0.000	0.000
175	A	175	THR	0	0.019	-0.001	23.549	-0.011	-0.011	0.000	0.000	0.000	0.000
176	A	176	GLN	0	-0.087	-0.052	24.956	0.004	0.004	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.002	0.006	20.378	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	178	MET	0	-0.033	0.002	19.590	-0.024	-0.024	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.900	0.961	20.686	0.133	0.133	0.000	0.000	0.000	0.000
180	A	180	ALA	0	-0.082	-0.033	22.414	0.005	0.005	0.000	0.000	0.000	0.000
181	A	181	VAL	0	-0.001	0.010	15.799	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	182	PRO	0	0.003	0.016	16.399	0.014	0.014	0.000	0.000	0.000	0.000
183	A	183	LYS	1	1.052	0.998	14.098	0.198	0.198	0.000	0.000	0.000	0.000
184	A	184	SER	0	-0.100	-0.052	12.892	-0.052	-0.052	0.000	0.000	0.000	0.000
185	A	185	SER	0	0.014	0.003	11.684	-0.034	-0.034	0.000	0.000	0.000	0.000
186	A	186	ASN	0	-0.039	-0.004	8.143	0.003	0.003	0.000	0.000	0.000	0.000
187	A	187	VAL	0	0.037	0.032	9.231	-0.106	-0.106	0.000	0.000	0.000	0.000
188	A	188	ALA	0	-0.006	0.008	10.986	0.080	0.080	0.000	0.000	0.000	0.000
189	A	189	PHE	0	0.011	-0.007	12.721	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	190	ILE	0	-0.006	0.008	13.110	0.024	0.024	0.000	0.000	0.000	0.000
191	A	191	CYS	0	-0.006	0.013	17.272	0.004	0.004	0.000	0.000	0.000	0.000
192	A	192	GLY	0	0.009	-0.013	20.593	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	THR	0	-0.108	-0.090	21.225	0.004	0.004	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.016	0.018	23.488	0.012	0.012	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.662	-0.803	24.845	-0.121	-0.121	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.893	0.962	27.228	0.096	0.096	0.000	0.000	0.000	0.000
197	A	197	TRP	0	0.003	-0.024	26.740	0.006	0.006	0.000	0.000	0.000	0.000
198	A	198	ALA	0	0.026	0.021	24.460	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	199	PRO	0	0.064	0.032	25.294	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	200	PHE	0	-0.020	-0.008	27.752	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	PHE	0	-0.019	-0.023	22.245	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	202	TYR	0	0.060	0.033	20.095	-0.015	-0.015	0.000	0.000	0.000	0.000
203	A	203	HIS	0	-0.049	-0.004	24.085	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	ALA	0	-0.063	-0.034	24.909	0.003	0.003	0.000	0.000	0.000	0.000
205	A	205	GLY	0	-0.031	-0.028	22.006	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	206	ALA	0	-0.059	-0.026	19.253	-0.019	-0.019	0.000	0.000	0.000	0.000
207	A	207	VAL	0	-0.005	-0.006	14.665	0.014	0.014	0.000	0.000	0.000	0.000
208	A	208	GLY	0	0.108	0.063	17.123	0.001	0.001	0.000	0.000	0.000	0.000
209	A	209	PHE	0	-0.101	-0.049	18.131	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	210	THR	0	0.001	0.008	18.147	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	211	SER	0	0.031	-0.012	20.162	0.016	0.016	0.000	0.000	0.000	0.000
212	A	212	GLY	0	0.006	0.002	22.272	-0.007	-0.007	0.000	0.000	0.000	0.000
213	A	213	LEU	0	0.059	0.027	24.974	0.007	0.007	0.000	0.000	0.000	0.000
214	A	214	VAL	0	0.018	0.009	21.659	0.009	0.009	0.000	0.000	0.000	0.000
215	A	215	ASN	0	-0.031	-0.029	23.833	0.006	0.006	0.000	0.000	0.000	0.000
216	A	216	VAL	0	-0.047	-0.028	26.178	0.006	0.006	0.000	0.000	0.000	0.000
217	A	217	PHE	0	0.054	0.014	28.993	0.006	0.006	0.000	0.000	0.000	0.000
218	A	218	PRO	0	0.019	0.020	25.073	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	219	GLN	0	0.035	0.009	26.146	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	220	LYS	1	0.881	0.945	28.438	0.054	0.054	0.000	0.000	0.000	0.000
221	A	221	SER	0	-0.015	-0.031	24.515	0.001	0.001	0.000	0.000	0.000	0.000
222	A	222	PHE	0	0.034	-0.007	19.954	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	223	ALA	0	-0.016	0.017	25.063	0.003	0.003	0.000	0.000	0.000	0.000
224	A	224	LEU	0	-0.029	-0.013	26.473	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.022	-0.013	20.038	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.910	-0.944	24.175	-0.041	-0.041	0.000	0.000	0.000	0.000
227	A	227	ALA	0	-0.003	-0.004	25.718	0.003	0.003	0.000	0.000	0.000	0.000
228	A	228	LEU	0	-0.062	-0.052	24.180	0.002	0.002	0.000	0.000	0.000	0.000
229	A	229	GLU	-1	-0.980	-0.986	20.135	-0.110	-0.110	0.000	0.000	0.000	0.000
230	A	230	GLU	-1	-0.992	-0.990	24.218	-0.031	-0.031	0.000	0.000	0.000	0.000
231	A	231	GLY	0	-0.054	-0.016	27.571	0.005	0.005	0.000	0.000	0.000	0.000
232	A	232	ASN	0	-0.022	-0.003	29.129	0.003	0.003	0.000	0.000	0.000	0.000
233	A	233	GLN	0	0.039	-0.010	30.617	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	234	GLU	-1	-0.926	-0.960	33.441	-0.047	-0.047	0.000	0.000	0.000	0.000
235	A	235	LYS	1	0.978	0.996	32.096	0.046	0.046	0.000	0.000	0.000	0.000
236	A	236	ILE	0	-0.015	0.000	28.941	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	237	TRP	0	-0.024	-0.027	31.651	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	238	ASP	-1	-0.839	-0.911	34.572	-0.046	-0.046	0.000	0.000	0.000	0.000
239	A	239	VAL	0	-0.071	-0.046	30.120	0.000	0.000	0.000	0.000	0.000	0.000
240	A	240	TRP	0	-0.073	-0.033	30.909	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.964	-0.992	32.736	-0.055	-0.055	0.000	0.000	0.000	0.000
242	A	242	ASP	-1	-0.800	-0.876	34.561	-0.053	-0.053	0.000	0.000	0.000	0.000
243	A	243	VAL	0	0.008	-0.009	30.195	0.000	0.000	0.000	0.000	0.000	0.000
244	A	244	VAL	0	-0.021	0.004	33.110	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	245	PRO	0	0.016	0.007	34.228	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	246	PHE	0	0.013	0.015	29.918	0.000	0.000	0.000	0.000	0.000	0.000
247	A	247	GLU	-1	-0.855	-0.945	28.533	-0.115	-0.115	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.879	-0.948	32.284	-0.084	-0.084	0.000	0.000	0.000	0.000
249	A	249	LEU	0	-0.021	-0.011	35.568	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	250	ARG	1	0.769	0.868	26.331	0.114	0.114	0.000	0.000	0.000	0.000
251	A	251	ALA	0	0.023	0.004	32.999	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	252	LYS	1	0.825	0.925	34.095	0.063	0.063	0.000	0.000	0.000	0.000
253	A	253	HIS	0	-0.078	-0.054	36.787	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	254	ASN	0	-0.048	-0.024	35.032	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	255	ASN	0	-0.017	-0.014	31.329	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	256	GLY	0	-0.010	0.011	32.607	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	257	ASN	0	-0.004	-0.020	34.451	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	ASN	0	-0.029	0.012	27.886	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	259	VAL	0	0.069	0.031	27.869	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	VAL	0	0.020	0.016	30.400	0.003	0.003	0.000	0.000	0.000	0.000
261	A	261	ILE	0	0.017	0.014	33.013	0.004	0.004	0.000	0.000	0.000	0.000
262	A	262	ILE	0	-0.006	-0.002	27.250	0.003	0.003	0.000	0.000	0.000	0.000
263	A	263	LYS	1	0.805	0.898	29.406	0.093	0.093	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.750	-0.885	32.616	-0.053	-0.053	0.000	0.000	0.000	0.000
265	A	265	ALA	0	-0.008	0.003	33.293	0.004	0.004	0.000	0.000	0.000	0.000
266	A	266	MET	0	-0.013	-0.010	28.406	0.001	0.001	0.000	0.000	0.000	0.000
267	A	267	GLU	-1	-0.782	-0.875	33.247	-0.047	-0.047	0.000	0.000	0.000	0.000
268	A	268	GLN	0	-0.034	-0.010	36.324	0.005	0.005	0.000	0.000	0.000	0.000
269	A	269	LEU	0	-0.065	-0.023	33.400	0.003	0.003	0.000	0.000	0.000	0.000
270	A	270	GLY	0	-0.058	-0.025	36.267	0.003	0.003	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.072	-0.037	30.073	0.002	0.002	0.000	0.000	0.000	0.000
272	A	272	ARG	1	0.869	0.927	31.387	0.046	0.046	0.000	0.000	0.000	0.000
273	A	273	ALA	0	-0.017	-0.019	30.712	-0.005	-0.005	0.000	0.000	0.000	0.000
274	A	274	GLY	0	-0.028	-0.007	31.960	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	275	VAL	0	-0.016	-0.014	34.704	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	276	THR	0	-0.022	-0.027	31.905	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	277	ARG	1	0.719	0.840	30.328	0.096	0.096	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.901	-0.941	33.924	-0.076	-0.076	0.000	0.000	0.000	0.000
279	A	279	PRO	0	-0.064	-0.039	33.116	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	280	VAL	0	0.013	-0.001	33.385	0.001	0.001	0.000	0.000	0.000	0.000
281	A	281	ASN	0	-0.021	-0.003	36.220	0.000	0.000	0.000	0.000	0.000	0.000
282	A	282	PRO	0	-0.005	-0.013	38.152	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	283	LEU	0	0.034	0.031	37.024	0.000	0.000	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.023	-0.004	40.469	0.004	0.004	0.000	0.000	0.000	0.000
285	A	285	PRO	0	0.003	-0.029	43.756	0.000	0.000	0.000	0.000	0.000	0.000
286	A	286	ASN	0	0.012	-0.005	45.831	0.002	0.002	0.000	0.000	0.000	0.000
287	A	287	ASP	-1	-0.682	-0.816	40.500	-0.062	-0.062	0.000	0.000	0.000	0.000
288	A	288	ARG	1	0.793	0.908	41.444	0.051	0.051	0.000	0.000	0.000	0.000
289	A	289	LEU	0	0.013	0.010	42.527	0.001	0.001	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.899	-0.956	41.963	-0.055	-0.055	0.000	0.000	0.000	0.000
291	A	291	LEU	0	-0.030	-0.009	36.334	0.000	0.000	0.000	0.000	0.000	0.000
292	A	292	GLU	-1	-0.946	-0.976	40.080	-0.041	-0.041	0.000	0.000	0.000	0.000
293	A	293	GLU	-1	-0.975	-0.994	42.296	-0.039	-0.039	0.000	0.000	0.000	0.000
294	A	294	LEU	0	-0.027	0.006	36.263	0.002	0.002	0.000	0.000	0.000	0.000
295	A	295	LEU	0	0.015	0.003	36.064	0.001	0.001	0.000	0.000	0.000	0.000
296	A	296	LYS	1	0.911	0.966	39.536	0.033	0.033	0.000	0.000	0.000	0.000
297	A	297	SER	0	-0.044	-0.029	41.551	0.003	0.003	0.000	0.000	0.000	0.000
298	A	298	TRP	0	0.032	-0.013	33.557	0.001	0.001	0.000	0.000	0.000	0.000
299	A	299	ASN	0	-0.032	-0.006	39.308	0.003	0.003	0.000	0.000	0.000	0.000
300	A	300	THR	0	-0.093	-0.044	41.073	0.003	0.003	0.000	0.000	0.000	0.000
301	A	301	GLN	0	-0.115	-0.052	37.561	0.002	0.002	0.000	0.000	0.000	0.000
302	A	302	GLU	-1	-1.016	-0.991	36.360	-0.033	-0.033	0.000	0.000	0.000	0.000

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