FMO DATABASE

FMODB ID: 3J45L

Calculation Name: 2Q6D-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Q6D

Chain ID: C

ChEMBL ID:

UniProt ID: P0C6Y3

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	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	302
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3966029.258111
FMO2-HF: Nuclear repulsion	3850356.159094
FMO2-HF: Total energy	-115673.099017
FMO2-MP2: Total energy	-116010.440923

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(C:6:LEU)

Summations of interaction energy for fragment #1(C:6: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.
-0.511	1.615	-0.15	0.225	-2.201	-0.003

Interaction energy analysis for fragmet #1(C:6:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.064 / q_NPA : -0.048

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	C	8	SER	0	-0.001	0.019	3.506	-1.925	0.105	-0.149	0.228	-2.109	-0.003
4	C	9	PRO	0	0.076	0.009	5.315	0.265	0.361	-0.001	-0.003	-0.092	0.000
5	C	10	SER	0	0.044	0.018	8.051	0.074	0.074	0.000	0.000	0.000	0.000
6	C	11	SER	0	-0.007	0.018	7.342	0.164	0.164	0.000	0.000	0.000	0.000
7	C	12	ALA	0	-0.004	-0.016	6.821	0.175	0.175	0.000	0.000	0.000	0.000
8	C	13	VAL	0	0.000	0.007	8.733	0.039	0.039	0.000	0.000	0.000	0.000
9	C	14	GLU	-1	-0.881	-0.942	12.082	0.120	0.120	0.000	0.000	0.000	0.000
10	C	15	LYS	1	0.765	0.872	6.460	-2.134	-2.134	0.000	0.000	0.000	0.000
11	C	16	CYS	0	-0.103	-0.033	11.562	0.019	0.019	0.000	0.000	0.000	0.000
12	C	17	ILE	0	-0.017	0.011	14.243	-0.050	-0.050	0.000	0.000	0.000	0.000
13	C	18	VAL	0	0.001	0.009	17.352	0.037	0.037	0.000	0.000	0.000	0.000
14	C	19	SER	0	0.013	0.013	19.901	-0.020	-0.020	0.000	0.000	0.000	0.000
15	C	20	VAL	0	-0.031	-0.025	23.478	0.010	0.010	0.000	0.000	0.000	0.000
16	C	21	SER	0	0.041	0.017	26.270	-0.011	-0.011	0.000	0.000	0.000	0.000
17	C	22	TYR	0	-0.041	-0.028	29.674	0.001	0.001	0.000	0.000	0.000	0.000
18	C	23	ARG	1	0.855	0.903	32.754	-0.079	-0.079	0.000	0.000	0.000	0.000
19	C	24	GLY	0	0.031	0.020	33.917	-0.004	-0.004	0.000	0.000	0.000	0.000
20	C	25	ASN	0	-0.067	-0.033	33.635	-0.005	-0.005	0.000	0.000	0.000	0.000
21	C	26	ASN	0	-0.006	-0.020	27.034	0.008	0.008	0.000	0.000	0.000	0.000
22	C	27	LEU	0	-0.011	0.010	27.204	-0.009	-0.009	0.000	0.000	0.000	0.000
23	C	28	ASN	0	-0.048	-0.025	22.539	0.025	0.025	0.000	0.000	0.000	0.000
24	C	29	GLY	0	0.047	0.012	22.226	-0.015	-0.015	0.000	0.000	0.000	0.000
25	C	30	LEU	0	-0.038	-0.016	16.025	0.019	0.019	0.000	0.000	0.000	0.000
26	C	31	TRP	0	-0.003	-0.018	15.515	0.005	0.005	0.000	0.000	0.000	0.000
27	C	32	LEU	0	0.003	0.000	14.263	0.042	0.042	0.000	0.000	0.000	0.000
28	C	33	GLY	0	0.022	0.006	14.765	-0.031	-0.031	0.000	0.000	0.000	0.000
29	C	34	ASP	-1	-0.833	-0.892	16.385	0.207	0.207	0.000	0.000	0.000	0.000
30	C	35	SER	0	-0.049	-0.016	19.264	-0.028	-0.028	0.000	0.000	0.000	0.000
31	C	36	ILE	0	0.008	0.010	19.702	0.018	0.018	0.000	0.000	0.000	0.000
32	C	37	TYR	0	-0.051	-0.022	20.162	-0.026	-0.026	0.000	0.000	0.000	0.000
33	C	38	CYS	0	0.043	0.022	23.018	0.009	0.009	0.000	0.000	0.000	0.000
34	C	39	PRO	0	0.081	0.037	25.725	-0.005	-0.005	0.000	0.000	0.000	0.000
35	C	40	ARG	1	0.853	0.896	29.216	-0.045	-0.045	0.000	0.000	0.000	0.000
36	C	41	HIS	0	-0.003	0.002	31.608	-0.001	-0.001	0.000	0.000	0.000	0.000
37	C	42	VAL	0	0.011	0.021	29.500	-0.002	-0.002	0.000	0.000	0.000	0.000
38	C	43	LEU	0	-0.063	-0.040	32.598	0.001	0.001	0.000	0.000	0.000	0.000
39	C	44	GLY	0	0.008	0.015	35.577	-0.003	-0.003	0.000	0.000	0.000	0.000
40	C	45	LYS	1	0.869	0.923	37.878	-0.040	-0.040	0.000	0.000	0.000	0.000
41	C	46	PHE	0	-0.012	-0.010	38.943	0.000	0.000	0.000	0.000	0.000	0.000
42	C	47	SER	-1	-0.774	-0.882	41.017	0.033	0.033	0.000	0.000	0.000	0.000
43	C	48	GLY	0	-0.074	-0.003	42.350	0.002	0.002	0.000	0.000	0.000	0.000
44	C	49	ASP	-1	-0.982	-1.002	41.794	0.033	0.033	0.000	0.000	0.000	0.000
45	C	50	GLN	0	0.017	-0.019	42.213	0.000	0.000	0.000	0.000	0.000	0.000
46	C	51	TRP	0	-0.031	-0.019	36.193	0.004	0.004	0.000	0.000	0.000	0.000
47	C	52	GLY	0	-0.006	-0.013	37.971	0.004	0.004	0.000	0.000	0.000	0.000
48	C	53	ASP	-1	-0.883	-0.947	39.035	0.047	0.047	0.000	0.000	0.000	0.000
49	C	54	VAL	0	-0.012	-0.011	38.031	0.002	0.002	0.000	0.000	0.000	0.000
50	C	55	LEU	0	-0.054	-0.017	32.992	0.004	0.004	0.000	0.000	0.000	0.000
51	C	56	ASN	0	-0.064	-0.038	36.305	0.007	0.007	0.000	0.000	0.000	0.000
52	C	57	LEU	0	-0.019	-0.012	38.668	0.002	0.002	0.000	0.000	0.000	0.000
53	C	58	ALA	0	0.006	0.041	35.544	0.000	0.000	0.000	0.000	0.000	0.000
54	C	59	ASN	0	0.003	-0.018	35.363	0.007	0.007	0.000	0.000	0.000	0.000
55	C	60	ASN	0	0.011	-0.008	30.641	-0.002	-0.002	0.000	0.000	0.000	0.000
56	C	61	HIS	0	-0.002	-0.003	30.538	0.007	0.007	0.000	0.000	0.000	0.000
57	C	62	GLU	-1	-0.827	-0.882	32.011	0.083	0.083	0.000	0.000	0.000	0.000
58	C	63	PHE	0	-0.030	-0.010	28.491	-0.001	-0.001	0.000	0.000	0.000	0.000
59	C	64	GLU	-1	-0.890	-0.934	27.956	0.131	0.131	0.000	0.000	0.000	0.000
60	C	65	VAL	0	0.007	-0.010	21.957	-0.003	-0.003	0.000	0.000	0.000	0.000
61	C	66	VAL	0	-0.029	0.004	21.166	0.016	0.016	0.000	0.000	0.000	0.000
62	C	67	THR	0	-0.025	-0.025	15.486	0.007	0.007	0.000	0.000	0.000	0.000
63	C	68	GLN	0	0.010	-0.016	14.339	-0.016	-0.016	0.000	0.000	0.000	0.000
64	C	69	ASN	0	-0.072	-0.039	14.599	0.004	0.004	0.000	0.000	0.000	0.000
65	C	70	GLY	0	0.000	0.006	16.679	-0.009	-0.009	0.000	0.000	0.000	0.000
66	C	71	VAL	0	-0.019	-0.011	18.176	-0.009	-0.009	0.000	0.000	0.000	0.000
67	C	72	THR	0	0.027	0.018	20.677	0.006	0.006	0.000	0.000	0.000	0.000
68	C	73	LEU	0	-0.028	0.004	18.597	-0.002	-0.002	0.000	0.000	0.000	0.000
69	C	74	ASN	0	-0.001	0.000	22.722	-0.023	-0.023	0.000	0.000	0.000	0.000
70	C	75	VAL	0	0.026	0.010	25.031	0.007	0.007	0.000	0.000	0.000	0.000
71	C	76	VAL	0	-0.064	-0.039	26.079	-0.007	-0.007	0.000	0.000	0.000	0.000
72	C	77	SER	0	-0.031	-0.013	27.935	-0.013	-0.013	0.000	0.000	0.000	0.000
73	C	78	ARG	1	0.900	0.966	28.247	-0.075	-0.075	0.000	0.000	0.000	0.000
74	C	79	ARG	1	0.948	0.980	25.000	-0.106	-0.106	0.000	0.000	0.000	0.000
75	C	80	LEU	0	0.037	0.011	30.535	0.003	0.003	0.000	0.000	0.000	0.000
76	C	81	LYS	1	0.905	0.970	26.515	-0.068	-0.068	0.000	0.000	0.000	0.000
77	C	82	GLY	0	0.070	0.041	30.522	0.000	0.000	0.000	0.000	0.000	0.000
78	C	83	ALA	0	0.002	-0.011	32.399	0.003	0.003	0.000	0.000	0.000	0.000
79	C	84	VAL	0	-0.005	0.009	25.999	0.004	0.004	0.000	0.000	0.000	0.000
80	C	85	LEU	0	0.002	-0.001	28.608	-0.002	-0.002	0.000	0.000	0.000	0.000
81	C	86	ILE	0	-0.082	-0.043	24.162	0.007	0.007	0.000	0.000	0.000	0.000
82	C	87	LEU	0	0.002	-0.004	25.284	-0.006	-0.006	0.000	0.000	0.000	0.000
83	C	88	GLN	0	-0.050	-0.039	23.698	0.001	0.001	0.000	0.000	0.000	0.000
84	C	89	THR	0	0.035	-0.010	20.260	-0.007	-0.007	0.000	0.000	0.000	0.000
85	C	90	ALA	0	-0.040	-0.017	23.054	-0.004	-0.004	0.000	0.000	0.000	0.000
86	C	91	VAL	0	0.009	0.007	17.893	-0.006	-0.006	0.000	0.000	0.000	0.000
87	C	92	ALA	0	0.016	-0.002	16.370	-0.006	-0.006	0.000	0.000	0.000	0.000
88	C	93	ASN	0	0.024	-0.005	12.375	0.125	0.125	0.000	0.000	0.000	0.000
89	C	94	ALA	0	-0.028	-0.017	11.300	-0.014	-0.014	0.000	0.000	0.000	0.000
90	C	95	GLU	-1	-0.805	-0.894	6.575	2.283	2.283	0.000	0.000	0.000	0.000
91	C	96	THR	0	-0.012	0.011	8.751	-0.065	-0.065	0.000	0.000	0.000	0.000
92	C	97	PRO	0	-0.015	0.009	8.333	0.019	0.019	0.000	0.000	0.000	0.000
93	C	98	LYS	1	0.946	0.958	8.707	0.028	0.028	0.000	0.000	0.000	0.000
94	C	99	TYR	0	-0.006	-0.003	10.984	-0.029	-0.029	0.000	0.000	0.000	0.000
95	C	100	LYS	1	0.945	0.972	14.183	0.025	0.025	0.000	0.000	0.000	0.000
96	C	101	PHE	0	-0.010	0.012	17.823	-0.003	-0.003	0.000	0.000	0.000	0.000
97	C	102	VAL	0	-0.024	-0.011	20.399	-0.005	-0.005	0.000	0.000	0.000	0.000
98	C	103	LYS	1	0.837	0.908	23.024	-0.017	-0.017	0.000	0.000	0.000	0.000
99	C	104	ALA	0	-0.018	-0.004	25.129	-0.005	-0.005	0.000	0.000	0.000	0.000
100	C	105	ASN	0	-0.041	-0.035	26.784	0.008	0.008	0.000	0.000	0.000	0.000
101	C	106	CYS	0	-0.057	-0.030	29.689	-0.001	-0.001	0.000	0.000	0.000	0.000
102	C	107	GLY	0	0.015	0.013	31.165	-0.002	-0.002	0.000	0.000	0.000	0.000
103	C	108	ASP	-1	-0.844	-0.907	26.021	-0.032	-0.032	0.000	0.000	0.000	0.000
104	C	109	SER	0	-0.027	-0.034	24.826	0.003	0.003	0.000	0.000	0.000	0.000
105	C	110	PHE	0	-0.085	-0.044	21.065	-0.004	-0.004	0.000	0.000	0.000	0.000
106	C	111	THR	0	-0.025	-0.015	17.178	-0.008	-0.008	0.000	0.000	0.000	0.000
107	C	112	ILE	0	0.004	0.017	19.488	0.012	0.012	0.000	0.000	0.000	0.000
108	C	113	ALA	0	-0.010	0.000	17.093	-0.010	-0.010	0.000	0.000	0.000	0.000
109	C	114	CYS	0	-0.059	-0.017	19.087	0.018	0.018	0.000	0.000	0.000	0.000
110	C	115	SER	0	0.029	0.006	20.622	0.014	0.014	0.000	0.000	0.000	0.000
111	C	116	TYR	0	0.041	0.000	22.506	-0.010	-0.010	0.000	0.000	0.000	0.000
112	C	117	GLY	0	-0.030	-0.013	24.645	0.006	0.006	0.000	0.000	0.000	0.000
113	C	118	GLY	0	0.027	0.017	21.826	0.011	0.011	0.000	0.000	0.000	0.000
114	C	119	THR	0	-0.046	-0.003	19.868	0.027	0.027	0.000	0.000	0.000	0.000
115	C	120	VAL	0	0.030	-0.006	16.240	-0.023	-0.023	0.000	0.000	0.000	0.000
116	C	121	ILE	0	-0.035	-0.012	19.293	-0.006	-0.006	0.000	0.000	0.000	0.000
117	C	122	GLY	0	0.014	0.002	18.478	-0.015	-0.015	0.000	0.000	0.000	0.000
118	C	123	LEU	0	-0.063	-0.035	13.782	0.008	0.008	0.000	0.000	0.000	0.000
119	C	124	TYR	0	0.023	0.016	18.532	-0.023	-0.023	0.000	0.000	0.000	0.000
120	C	125	PRO	0	-0.033	-0.002	21.772	0.003	0.003	0.000	0.000	0.000	0.000
121	C	126	VAL	0	0.001	-0.008	22.766	0.007	0.007	0.000	0.000	0.000	0.000
122	C	127	THR	0	0.060	0.019	25.313	-0.008	-0.008	0.000	0.000	0.000	0.000
123	C	128	MET	0	-0.076	0.003	28.034	0.006	0.006	0.000	0.000	0.000	0.000
124	C	129	ARG	1	0.798	0.859	29.987	0.005	0.005	0.000	0.000	0.000	0.000
125	C	130	SER	0	-0.030	-0.021	33.741	0.002	0.002	0.000	0.000	0.000	0.000
126	C	131	ASN	0	0.070	0.057	36.205	0.001	0.001	0.000	0.000	0.000	0.000
127	C	132	GLY	0	0.050	0.017	33.177	0.003	0.003	0.000	0.000	0.000	0.000
128	C	133	THR	0	-0.079	-0.047	32.503	0.002	0.002	0.000	0.000	0.000	0.000
129	C	134	ILE	0	0.026	0.006	27.395	-0.004	-0.004	0.000	0.000	0.000	0.000
130	C	135	ARG	1	0.973	0.999	31.498	0.008	0.008	0.000	0.000	0.000	0.000
131	C	136	ALA	0	0.035	0.005	28.827	-0.004	-0.004	0.000	0.000	0.000	0.000
132	C	137	SER	0	0.008	0.004	30.905	0.004	0.004	0.000	0.000	0.000	0.000
133	C	138	PHE	0	0.019	0.009	25.161	0.003	0.003	0.000	0.000	0.000	0.000
134	C	139	LEU	0	0.042	0.022	26.227	0.008	0.008	0.000	0.000	0.000	0.000
135	C	140	ALA	0	0.011	0.029	28.936	0.007	0.007	0.000	0.000	0.000	0.000
136	C	141	GLY	0	-0.017	-0.004	30.563	0.002	0.002	0.000	0.000	0.000	0.000
137	C	142	ALA	0	-0.017	0.001	25.787	0.009	0.009	0.000	0.000	0.000	0.000
138	C	143	CYS	0	-0.016	0.006	26.135	0.003	0.003	0.000	0.000	0.000	0.000
139	C	144	GLY	0	0.042	0.014	25.167	0.010	0.010	0.000	0.000	0.000	0.000
140	C	145	SER	0	-0.031	-0.010	22.123	0.013	0.013	0.000	0.000	0.000	0.000
141	C	146	VAL	0	-0.006	-0.011	18.316	-0.009	-0.009	0.000	0.000	0.000	0.000
142	C	147	GLY	0	-0.022	-0.018	20.445	-0.006	-0.006	0.000	0.000	0.000	0.000
143	C	148	PHE	0	-0.026	-0.029	13.653	0.006	0.006	0.000	0.000	0.000	0.000
144	C	149	ASN	0	0.059	0.028	16.837	-0.008	-0.008	0.000	0.000	0.000	0.000
145	C	150	ILE	0	-0.007	-0.012	10.745	0.003	0.003	0.000	0.000	0.000	0.000
146	C	151	GLU	-1	-0.801	-0.889	14.352	-0.090	-0.090	0.000	0.000	0.000	0.000
147	C	152	LYS	1	0.926	0.949	12.631	0.132	0.132	0.000	0.000	0.000	0.000
148	C	153	GLY	0	-0.012	-0.009	9.409	0.005	0.005	0.000	0.000	0.000	0.000
149	C	154	VAL	0	-0.089	-0.033	9.444	0.031	0.031	0.000	0.000	0.000	0.000
150	C	155	VAL	0	0.027	0.014	11.041	-0.029	-0.029	0.000	0.000	0.000	0.000
151	C	156	ASN	0	-0.042	-0.026	13.677	0.035	0.035	0.000	0.000	0.000	0.000
152	C	157	PHE	0	0.023	0.001	14.299	-0.007	-0.007	0.000	0.000	0.000	0.000
153	C	158	PHE	0	0.030	0.004	19.163	0.001	0.001	0.000	0.000	0.000	0.000
154	C	159	TYR	0	-0.009	0.001	22.282	0.003	0.003	0.000	0.000	0.000	0.000
155	C	160	MET	0	0.047	0.063	22.698	0.014	0.014	0.000	0.000	0.000	0.000
156	C	161	HIS	0	-0.006	-0.007	24.956	0.000	0.000	0.000	0.000	0.000	0.000
157	C	162	HIS	0	-0.018	-0.024	27.523	0.011	0.011	0.000	0.000	0.000	0.000
158	C	163	LEU	0	-0.013	-0.006	30.725	0.003	0.003	0.000	0.000	0.000	0.000
159	C	164	GLU	-1	-0.835	-0.913	33.621	0.027	0.027	0.000	0.000	0.000	0.000
160	C	165	LEU	0	-0.049	-0.025	35.274	0.001	0.001	0.000	0.000	0.000	0.000
161	C	166	PRO	0	-0.004	-0.016	38.255	-0.001	-0.001	0.000	0.000	0.000	0.000
162	C	167	ASN	0	-0.042	-0.030	39.581	-0.002	-0.002	0.000	0.000	0.000	0.000
163	C	168	ALA	0	0.049	0.025	34.581	-0.003	-0.003	0.000	0.000	0.000	0.000
164	C	169	LEU	0	0.009	0.021	34.293	-0.002	-0.002	0.000	0.000	0.000	0.000
165	C	170	HIS	0	0.009	0.019	31.352	0.007	0.007	0.000	0.000	0.000	0.000
166	C	171	THR	0	0.026	-0.004	32.980	-0.003	-0.003	0.000	0.000	0.000	0.000
167	C	172	GLY	0	0.034	-0.001	29.385	0.005	0.005	0.000	0.000	0.000	0.000
168	C	173	THR	0	0.022	0.005	27.873	-0.004	-0.004	0.000	0.000	0.000	0.000
169	C	174	ASP	-1	-0.711	-0.842	25.821	0.035	0.035	0.000	0.000	0.000	0.000
170	C	175	LEU	0	-0.057	-0.041	21.056	0.005	0.005	0.000	0.000	0.000	0.000
171	C	176	MET	0	-0.083	-0.056	24.555	0.011	0.011	0.000	0.000	0.000	0.000
172	C	177	GLY	0	-0.014	-0.001	27.614	-0.001	-0.001	0.000	0.000	0.000	0.000
173	C	178	GLU	-1	-0.882	-0.925	29.960	0.023	0.023	0.000	0.000	0.000	0.000
174	C	179	PHE	0	0.012	0.012	30.824	0.001	0.001	0.000	0.000	0.000	0.000
175	C	180	TYR	0	-0.042	-0.034	25.951	-0.006	-0.006	0.000	0.000	0.000	0.000
176	C	181	GLY	0	0.011	-0.008	32.599	0.000	0.000	0.000	0.000	0.000	0.000
177	C	182	GLY	0	-0.068	-0.020	35.474	-0.001	-0.001	0.000	0.000	0.000	0.000
178	C	183	TYR	0	-0.066	-0.047	36.323	-0.001	-0.001	0.000	0.000	0.000	0.000
179	C	184	VAL	0	0.000	-0.011	37.158	0.002	0.002	0.000	0.000	0.000	0.000
180	C	185	ASP	-1	-0.844	-0.913	37.916	0.033	0.033	0.000	0.000	0.000	0.000
181	C	186	GLU	-1	-0.785	-0.880	35.313	0.044	0.044	0.000	0.000	0.000	0.000
182	C	187	GLU	-1	-0.858	-0.918	37.834	0.025	0.025	0.000	0.000	0.000	0.000
183	C	188	VAL	0	-0.001	-0.013	40.764	-0.002	-0.002	0.000	0.000	0.000	0.000
184	C	189	ALA	0	0.016	0.019	36.109	-0.002	-0.002	0.000	0.000	0.000	0.000
185	C	190	GLN	0	-0.030	-0.002	37.716	0.003	0.003	0.000	0.000	0.000	0.000
186	C	191	ARG	1	0.777	0.867	39.525	-0.023	-0.023	0.000	0.000	0.000	0.000
187	C	192	VAL	0	0.015	0.031	38.080	-0.002	-0.002	0.000	0.000	0.000	0.000
188	C	193	PRO	0	-0.022	-0.006	41.433	0.000	0.000	0.000	0.000	0.000	0.000
189	C	194	PRO	0	-0.009	-0.023	41.114	0.000	0.000	0.000	0.000	0.000	0.000
190	C	195	ASP	-1	-0.823	-0.891	38.435	-0.004	-0.004	0.000	0.000	0.000	0.000
191	C	196	ASN	0	-0.049	-0.047	41.822	0.001	0.001	0.000	0.000	0.000	0.000
192	C	197	LEU	0	-0.002	0.012	40.199	-0.001	-0.001	0.000	0.000	0.000	0.000
193	C	198	VAL	0	0.003	-0.013	38.473	0.000	0.000	0.000	0.000	0.000	0.000
194	C	199	THR	0	0.019	0.001	41.133	-0.002	-0.002	0.000	0.000	0.000	0.000
195	C	200	ASN	0	0.017	-0.009	41.509	0.000	0.000	0.000	0.000	0.000	0.000
196	C	201	ASN	0	0.029	-0.007	36.373	-0.003	-0.003	0.000	0.000	0.000	0.000
197	C	202	ILE	0	0.026	0.039	39.111	-0.002	-0.002	0.000	0.000	0.000	0.000
198	C	203	VAL	0	-0.037	-0.019	41.050	-0.001	-0.001	0.000	0.000	0.000	0.000
199	C	204	ALA	0	0.006	0.014	38.234	-0.001	-0.001	0.000	0.000	0.000	0.000
200	C	205	TRP	0	0.056	0.032	36.171	-0.001	-0.001	0.000	0.000	0.000	0.000
201	C	206	LEU	0	0.005	-0.002	38.734	-0.001	-0.001	0.000	0.000	0.000	0.000
202	C	207	TYR	0	-0.025	-0.045	41.433	0.000	0.000	0.000	0.000	0.000	0.000
203	C	208	ALA	0	0.012	0.000	36.688	-0.001	-0.001	0.000	0.000	0.000	0.000
204	C	209	ALA	0	-0.005	0.002	38.821	-0.001	-0.001	0.000	0.000	0.000	0.000
205	C	210	ILE	0	-0.055	-0.026	40.553	0.000	0.000	0.000	0.000	0.000	0.000
206	C	211	ILE	0	-0.007	-0.022	38.855	0.000	0.000	0.000	0.000	0.000	0.000
207	C	212	SER	0	-0.024	-0.003	37.738	-0.001	-0.001	0.000	0.000	0.000	0.000
208	C	213	VAL	0	0.002	-0.002	39.295	0.000	0.000	0.000	0.000	0.000	0.000
209	C	214	LYS	1	0.815	0.904	42.567	0.029	0.029	0.000	0.000	0.000	0.000
210	C	215	GLU	-1	-0.900	-0.893	37.765	-0.051	-0.051	0.000	0.000	0.000	0.000
211	C	216	SER	0	-0.050	-0.009	41.995	-0.001	-0.001	0.000	0.000	0.000	0.000
212	C	217	SER	0	-0.032	-0.092	43.394	0.002	0.002	0.000	0.000	0.000	0.000
213	C	218	PHE	0	-0.076	-0.014	46.376	0.001	0.001	0.000	0.000	0.000	0.000
214	C	219	SER	0	0.029	0.003	48.493	0.001	0.001	0.000	0.000	0.000	0.000
215	C	220	GLN	0	-0.002	0.007	48.610	-0.003	-0.003	0.000	0.000	0.000	0.000
216	C	221	PRO	0	0.026	0.016	45.776	0.001	0.001	0.000	0.000	0.000	0.000
217	C	222	LYS	1	0.911	0.947	48.167	0.014	0.014	0.000	0.000	0.000	0.000
218	C	223	TRP	0	0.019	0.005	43.664	0.001	0.001	0.000	0.000	0.000	0.000
219	C	224	LEU	0	-0.040	0.005	48.244	0.000	0.000	0.000	0.000	0.000	0.000
220	C	225	GLU	-1	-0.792	-0.873	50.068	-0.011	-0.011	0.000	0.000	0.000	0.000
221	C	226	SER	0	-0.021	-0.019	53.193	-0.001	-0.001	0.000	0.000	0.000	0.000
222	C	227	THR	0	0.039	0.015	55.844	0.000	0.000	0.000	0.000	0.000	0.000
223	C	228	THR	0	-0.012	-0.004	55.439	0.000	0.000	0.000	0.000	0.000	0.000
224	C	229	VAL	0	-0.003	0.004	54.035	0.001	0.001	0.000	0.000	0.000	0.000
225	C	230	SER	0	0.000	-0.020	55.724	-0.001	-0.001	0.000	0.000	0.000	0.000
226	C	231	ILE	0	0.064	0.014	51.817	0.000	0.000	0.000	0.000	0.000	0.000
227	C	232	GLU	-1	-0.904	-0.948	54.392	-0.012	-0.012	0.000	0.000	0.000	0.000
228	C	233	ASP	-1	-0.855	-0.904	56.537	-0.008	-0.008	0.000	0.000	0.000	0.000
229	C	234	TYR	0	-0.014	-0.033	47.239	0.001	0.001	0.000	0.000	0.000	0.000
230	C	235	ASN	0	0.019	0.001	51.121	0.000	0.000	0.000	0.000	0.000	0.000
231	C	236	ARG	1	0.806	0.886	53.028	0.005	0.005	0.000	0.000	0.000	0.000
232	C	237	TRP	0	0.041	0.019	49.198	0.001	0.001	0.000	0.000	0.000	0.000
233	C	238	ALA	0	0.014	0.003	49.103	0.001	0.001	0.000	0.000	0.000	0.000
234	C	239	SER	0	-0.095	-0.046	50.027	0.001	0.001	0.000	0.000	0.000	0.000
235	C	240	ASP	-1	-0.842	-0.884	51.916	-0.002	-0.002	0.000	0.000	0.000	0.000
236	C	241	ASN	0	-0.057	-0.042	50.359	0.001	0.001	0.000	0.000	0.000	0.000
237	C	242	GLY	0	0.028	0.033	47.026	0.000	0.000	0.000	0.000	0.000	0.000
238	C	243	PHE	0	0.012	0.016	44.781	-0.001	-0.001	0.000	0.000	0.000	0.000
239	C	244	THR	0	-0.012	0.001	42.548	0.000	0.000	0.000	0.000	0.000	0.000
240	C	245	PRO	0	0.008	0.021	45.797	0.000	0.000	0.000	0.000	0.000	0.000
241	C	246	PHE	0	0.022	-0.005	46.057	-0.001	-0.001	0.000	0.000	0.000	0.000
242	C	247	SER	0	-0.002	-0.009	45.448	0.001	0.001	0.000	0.000	0.000	0.000
243	C	248	THR	0	-0.015	-0.005	45.920	-0.002	-0.002	0.000	0.000	0.000	0.000
244	C	249	SER	0	0.074	0.033	41.591	0.000	0.000	0.000	0.000	0.000	0.000
245	C	250	THR	0	0.034	0.006	43.034	0.000	0.000	0.000	0.000	0.000	0.000
246	C	251	ALA	0	-0.010	0.006	39.687	0.000	0.000	0.000	0.000	0.000	0.000
247	C	252	ILE	0	0.049	0.028	41.644	-0.001	-0.001	0.000	0.000	0.000	0.000
248	C	253	THR	0	-0.021	-0.014	43.844	0.001	0.001	0.000	0.000	0.000	0.000
249	C	254	LYS	1	0.927	0.965	41.188	0.043	0.043	0.000	0.000	0.000	0.000
250	C	255	LEU	0	-0.004	0.016	39.394	-0.001	-0.001	0.000	0.000	0.000	0.000
251	C	256	SER	0	-0.039	-0.008	43.531	0.001	0.001	0.000	0.000	0.000	0.000
252	C	257	ALA	0	-0.028	-0.022	47.188	0.001	0.001	0.000	0.000	0.000	0.000
253	C	258	ILE	0	-0.044	-0.022	41.804	0.000	0.000	0.000	0.000	0.000	0.000
254	C	259	THR	0	-0.029	-0.020	44.103	0.001	0.001	0.000	0.000	0.000	0.000
255	C	260	GLY	0	0.005	0.015	46.685	0.001	0.001	0.000	0.000	0.000	0.000
256	C	261	VAL	0	-0.056	-0.022	48.101	0.002	0.002	0.000	0.000	0.000	0.000
257	C	262	ASP	-1	-0.779	-0.883	49.201	-0.019	-0.019	0.000	0.000	0.000	0.000
258	C	263	VAL	0	0.088	0.033	47.136	0.000	0.000	0.000	0.000	0.000	0.000
259	C	264	CYS	0	-0.039	-0.016	49.615	0.001	0.001	0.000	0.000	0.000	0.000
260	C	265	LYS	1	0.862	0.927	51.612	0.018	0.018	0.000	0.000	0.000	0.000
261	C	266	LEU	0	-0.022	0.003	45.284	0.001	0.001	0.000	0.000	0.000	0.000
262	C	267	LEU	0	0.003	0.004	47.980	0.001	0.001	0.000	0.000	0.000	0.000
263	C	268	ARG	1	0.870	0.914	50.053	0.012	0.012	0.000	0.000	0.000	0.000
264	C	269	THR	0	-0.026	-0.028	47.749	0.001	0.001	0.000	0.000	0.000	0.000
265	C	270	ILE	0	-0.027	0.000	45.311	0.001	0.001	0.000	0.000	0.000	0.000
266	C	271	MET	0	-0.025	0.001	48.381	0.001	0.001	0.000	0.000	0.000	0.000
267	C	272	VAL	0	-0.027	-0.013	51.616	0.001	0.001	0.000	0.000	0.000	0.000
268	C	273	LYS	1	0.802	0.893	46.836	0.012	0.012	0.000	0.000	0.000	0.000
269	C	274	SER	0	0.006	0.003	48.022	0.001	0.001	0.000	0.000	0.000	0.000
270	C	275	ALA	0	-0.085	-0.018	48.986	0.001	0.001	0.000	0.000	0.000	0.000
271	C	276	GLN	0	-0.017	-0.028	51.289	0.001	0.001	0.000	0.000	0.000	0.000
272	C	277	TRP	0	0.023	0.049	42.519	-0.001	-0.001	0.000	0.000	0.000	0.000
273	C	278	GLY	0	0.022	0.014	48.764	-0.001	-0.001	0.000	0.000	0.000	0.000
274	C	279	SER	0	0.030	-0.007	48.191	0.000	0.000	0.000	0.000	0.000	0.000
275	C	280	ASP	-1	-0.856	-0.925	47.199	-0.013	-0.013	0.000	0.000	0.000	0.000
276	C	281	PRO	0	-0.007	0.026	41.702	0.000	0.000	0.000	0.000	0.000	0.000
277	C	282	ILE	0	-0.018	-0.018	41.004	-0.001	-0.001	0.000	0.000	0.000	0.000
278	C	283	LEU	0	0.019	-0.002	36.301	0.000	0.000	0.000	0.000	0.000	0.000
279	C	284	GLY	0	-0.017	-0.001	37.088	-0.001	-0.001	0.000	0.000	0.000	0.000
280	C	285	GLN	0	-0.023	0.002	35.675	0.000	0.000	0.000	0.000	0.000	0.000
281	C	286	TYR	0	-0.031	-0.037	39.221	-0.001	-0.001	0.000	0.000	0.000	0.000
282	C	287	ASN	0	-0.021	-0.017	38.439	0.000	0.000	0.000	0.000	0.000	0.000
283	C	288	PHE	0	0.020	-0.006	39.810	-0.002	-0.002	0.000	0.000	0.000	0.000
284	C	289	GLU	-1	-0.849	-0.893	33.319	-0.023	-0.023	0.000	0.000	0.000	0.000
285	C	290	ASP	-1	-0.806	-0.914	36.584	-0.014	-0.014	0.000	0.000	0.000	0.000
286	C	291	GLU	-1	-0.825	-0.901	31.803	-0.015	-0.015	0.000	0.000	0.000	0.000
287	C	292	LEU	0	-0.004	0.009	32.487	-0.004	-0.004	0.000	0.000	0.000	0.000
288	C	293	THR	0	0.037	0.018	33.850	0.001	0.001	0.000	0.000	0.000	0.000
289	C	294	PRO	0	0.027	-0.006	35.838	-0.003	-0.003	0.000	0.000	0.000	0.000
290	C	295	GLU	-1	-0.866	-0.957	35.300	-0.040	-0.040	0.000	0.000	0.000	0.000
291	C	296	SER	0	0.012	0.017	31.457	-0.005	-0.005	0.000	0.000	0.000	0.000
292	C	297	VAL	0	0.002	0.003	33.291	-0.004	-0.004	0.000	0.000	0.000	0.000
293	C	298	PHE	0	-0.020	-0.017	35.592	-0.002	-0.002	0.000	0.000	0.000	0.000
294	C	299	ASN	0	-0.022	-0.018	30.024	-0.002	-0.002	0.000	0.000	0.000	0.000
295	C	300	GLN	0	-0.012	0.003	32.465	-0.003	-0.003	0.000	0.000	0.000	0.000
296	C	301	VAL	0	-0.004	-0.018	33.729	-0.004	-0.004	0.000	0.000	0.000	0.000
297	C	302	GLY	0	-0.046	-0.016	36.551	0.000	0.000	0.000	0.000	0.000	0.000
298	C	303	GLY	0	0.017	0.022	32.900	0.001	0.001	0.000	0.000	0.000	0.000
299	C	304	VAL	0	-0.055	-0.025	30.209	0.000	0.000	0.000	0.000	0.000	0.000
300	C	305	ARG	1	0.931	0.966	29.575	0.071	0.071	0.000	0.000	0.000	0.000
301	C	306	LEU	0	-0.010	0.002	24.640	0.004	0.004	0.000	0.000	0.000	0.000
302	C	307	GLN	0	0.008	0.006	28.395	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:6:LEU)