FMO DATABASE

FMODB ID: 9Y6J2

Calculation Name: 2NRA-C-Xray311

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2NRA

Chain ID: C

ChEMBL ID:

UniProt ID: P03067

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	256
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3448714.614506
FMO2-HF: Nuclear repulsion	3348831.029474
FMO2-HF: Total energy	-99883.585033
FMO2-MP2: Total energy	-100183.16604

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:8:ACE )

Summations of interaction energy for fragment #1(C:8:ACE )

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.
6.033	-1.024	18.45	-7.769	-3.625	-0.01

Interaction energy analysis for fragmet #1(C:8:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.061 / q_NPA : -0.031

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	10	ASN	0	0.023	0.038	3.757	1.761	2.596	-0.008	-0.380	-0.447	0.000
4	C	11	LYS	1	0.983	0.975	5.233	0.564	0.564	0.000	0.000	0.000	0.000
5	C	12	LYS	1	0.960	0.993	7.759	0.351	0.351	0.000	0.000	0.000	0.000
6	C	13	THR	0	-0.023	-0.037	3.542	-0.012	0.129	0.014	-0.063	-0.092	0.000
7	C	14	LYS	1	0.922	0.961	6.454	0.037	0.037	0.000	0.000	0.000	0.000
8	C	15	ILE	0	0.027	0.034	5.928	0.079	0.079	0.000	0.000	0.000	0.000
9	C	16	ARG	1	0.904	0.944	8.395	-0.382	-0.382	0.000	0.000	0.000	0.000
10	C	17	HIS	1	0.896	0.969	11.742	-0.422	-0.422	0.000	0.000	0.000	0.000
11	C	18	ARG	1	0.980	1.000	14.316	-0.180	-0.180	0.000	0.000	0.000	0.000
12	C	19	ASN	0	0.032	0.035	18.112	0.048	0.048	0.000	0.000	0.000	0.000
13	C	20	GLU	-1	-0.847	-0.916	20.205	0.180	0.180	0.000	0.000	0.000	0.000
14	C	21	LEU	0	0.000	0.009	14.953	0.006	0.006	0.000	0.000	0.000	0.000
15	C	22	ASN	0	-0.050	-0.047	17.788	0.047	0.047	0.000	0.000	0.000	0.000
16	C	23	HIS	0	0.120	0.078	18.824	0.028	0.028	0.000	0.000	0.000	0.000
17	C	24	THR	0	0.076	0.049	18.353	-0.007	-0.007	0.000	0.000	0.000	0.000
18	C	25	LEU	0	-0.035	-0.022	13.216	0.020	0.020	0.000	0.000	0.000	0.000
19	C	26	ALA	0	-0.033	-0.017	16.768	0.010	0.010	0.000	0.000	0.000	0.000
20	C	27	GLN	0	0.011	-0.018	19.111	-0.022	-0.022	0.000	0.000	0.000	0.000
21	C	28	LEU	0	-0.054	0.013	14.840	-0.006	-0.006	0.000	0.000	0.000	0.000
22	C	29	PRO	0	0.105	0.043	18.059	0.014	0.014	0.000	0.000	0.000	0.000
23	C	30	LEU	0	-0.017	0.010	15.209	0.038	0.038	0.000	0.000	0.000	0.000
24	C	31	PRO	0	-0.018	0.000	14.283	0.068	0.068	0.000	0.000	0.000	0.000
25	C	32	ALA	0	0.109	0.050	13.032	0.068	0.068	0.000	0.000	0.000	0.000
26	C	33	LYS	1	0.794	0.922	12.516	-0.277	-0.277	0.000	0.000	0.000	0.000
27	C	34	ARG	1	0.868	0.925	10.026	-0.293	-0.293	0.000	0.000	0.000	0.000
28	C	35	VAL	0	-0.010	0.010	8.489	0.291	0.291	0.000	0.000	0.000	0.000
29	C	36	MET	0	0.060	0.025	8.327	0.213	0.213	0.000	0.000	0.000	0.000
30	C	37	TYR	0	-0.005	-0.013	7.072	0.089	0.089	0.000	0.000	0.000	0.000
31	C	38	MET	0	-0.029	-0.010	2.732	0.198	0.518	0.258	-0.231	-0.347	0.000
32	C	39	ALA	0	0.059	0.026	4.110	0.798	1.037	0.003	-0.054	-0.187	0.000
33	C	40	LEU	0	-0.008	-0.011	6.121	-0.130	-0.130	0.000	0.000	0.000	0.000
34	C	41	ALA	0	-0.074	0.008	2.061	6.938	-2.411	17.214	-6.392	-1.474	-0.006
35	C	42	LEU	0	-0.063	-0.025	2.820	-2.133	-1.939	0.570	-0.260	-0.504	-0.004
36	C	43	ILE	0	-0.021	-0.003	4.275	-0.368	-0.354	0.001	-0.022	0.007	0.000
37	C	44	ASP	-1	-0.810	-0.897	7.516	0.011	0.011	0.000	0.000	0.000	0.000
38	C	45	SER	0	-0.054	-0.042	9.894	0.006	0.006	0.000	0.000	0.000	0.000
39	C	46	LYS	1	0.742	0.867	11.673	0.038	0.038	0.000	0.000	0.000	0.000
40	C	47	GLU	-1	-0.810	-0.881	13.951	-0.041	-0.041	0.000	0.000	0.000	0.000
41	C	48	PRO	0	0.009	-0.001	14.864	0.035	0.035	0.000	0.000	0.000	0.000
42	C	49	LEU	0	0.047	0.034	11.660	-0.011	-0.011	0.000	0.000	0.000	0.000
43	C	50	GLU	-1	-0.909	-0.968	14.645	-0.075	-0.075	0.000	0.000	0.000	0.000
44	C	51	ARG	1	0.927	0.974	16.933	-0.051	-0.051	0.000	0.000	0.000	0.000
45	C	52	GLY	0	-0.039	-0.023	18.200	0.017	0.017	0.000	0.000	0.000	0.000
46	C	53	ARG	1	0.902	0.969	8.464	0.009	0.009	0.000	0.000	0.000	0.000
47	C	54	VAL	0	0.036	0.010	13.285	0.044	0.044	0.000	0.000	0.000	0.000
48	C	55	PHE	0	-0.054	-0.026	7.448	-0.045	-0.045	0.000	0.000	0.000	0.000
49	C	56	LYS	1	0.930	0.971	9.623	0.214	0.214	0.000	0.000	0.000	0.000
50	C	57	ILE	0	-0.010	-0.008	5.929	-0.004	-0.004	0.000	0.000	0.000	0.000
51	C	58	ARG	1	1.032	1.010	6.647	0.404	0.404	0.000	0.000	0.000	0.000
52	C	59	ALA	0	-0.001	0.003	7.721	0.042	0.042	0.000	0.000	0.000	0.000
53	C	60	GLU	-1	-0.914	-0.961	9.757	-0.278	-0.278	0.000	0.000	0.000	0.000
54	C	61	ASP	-1	-0.831	-0.918	4.732	-0.969	-0.970	0.000	-0.004	0.004	0.000
55	C	62	LEU	0	-0.005	-0.012	6.601	0.201	0.201	0.000	0.000	0.000	0.000
56	C	63	ALA	0	-0.023	0.002	7.376	0.050	0.050	0.000	0.000	0.000	0.000
57	C	64	ALA	0	0.028	0.016	8.343	0.033	0.033	0.000	0.000	0.000	0.000
58	C	65	LEU	0	-0.054	-0.032	3.161	-0.048	0.163	0.105	-0.118	-0.198	0.000
59	C	66	ALA	0	-0.056	-0.042	7.580	0.082	0.082	0.000	0.000	0.000	0.000
60	C	67	LYS	1	0.869	0.950	10.182	-0.037	-0.037	0.000	0.000	0.000	0.000
61	C	68	ILE	0	-0.018	0.002	12.624	0.003	0.003	0.000	0.000	0.000	0.000
62	C	69	THR	0	0.042	0.007	14.117	-0.023	-0.023	0.000	0.000	0.000	0.000
63	C	70	PRO	0	0.115	0.033	14.020	0.031	0.031	0.000	0.000	0.000	0.000
64	C	71	SER	0	0.014	0.018	15.093	0.027	0.027	0.000	0.000	0.000	0.000
65	C	72	LEU	0	-0.004	-0.005	15.873	0.015	0.015	0.000	0.000	0.000	0.000
66	C	73	ALA	0	0.027	0.025	11.441	0.030	0.030	0.000	0.000	0.000	0.000
67	C	74	TYR	0	0.048	0.026	13.273	0.036	0.036	0.000	0.000	0.000	0.000
68	C	75	ARG	1	0.965	0.991	15.095	-0.093	-0.093	0.000	0.000	0.000	0.000
69	C	76	GLN	0	-0.012	-0.019	13.769	0.057	0.057	0.000	0.000	0.000	0.000
70	C	77	LEU	0	0.030	0.024	9.754	0.037	0.037	0.000	0.000	0.000	0.000
71	C	78	LYS	1	0.928	0.982	13.000	-0.070	-0.070	0.000	0.000	0.000	0.000
72	C	79	GLU	-1	-0.939	-0.994	16.332	0.172	0.172	0.000	0.000	0.000	0.000
73	C	80	GLY	0	0.006	0.001	14.370	0.002	0.002	0.000	0.000	0.000	0.000
74	C	81	GLY	0	0.013	-0.007	14.851	0.018	0.018	0.000	0.000	0.000	0.000
75	C	82	LYS	1	0.979	0.987	15.538	-0.129	-0.129	0.000	0.000	0.000	0.000
76	C	83	LEU	0	-0.003	-0.005	17.931	0.003	0.003	0.000	0.000	0.000	0.000
77	C	84	LEU	0	-0.025	-0.018	12.673	0.003	0.003	0.000	0.000	0.000	0.000
78	C	85	GLY	0	-0.006	0.016	16.992	-0.009	-0.009	0.000	0.000	0.000	0.000
79	C	86	ALA	0	-0.009	0.001	19.305	-0.013	-0.013	0.000	0.000	0.000	0.000
80	C	87	SER	0	-0.075	-0.041	18.669	-0.005	-0.005	0.000	0.000	0.000	0.000
81	C	88	LYS	1	0.947	0.966	20.797	-0.148	-0.148	0.000	0.000	0.000	0.000
82	C	89	ILE	0	-0.066	-0.042	19.722	0.022	0.022	0.000	0.000	0.000	0.000
83	C	90	SER	0	-0.053	-0.034	21.801	-0.025	-0.025	0.000	0.000	0.000	0.000
84	C	91	LEU	0	0.005	-0.009	23.908	0.005	0.005	0.000	0.000	0.000	0.000
85	C	92	ARG	1	0.962	0.986	26.128	-0.156	-0.156	0.000	0.000	0.000	0.000
86	C	93	GLY	0	0.081	0.004	29.195	0.003	0.003	0.000	0.000	0.000	0.000
87	C	94	ASP	-1	-0.892	-0.940	31.041	0.092	0.092	0.000	0.000	0.000	0.000
88	C	95	ASP	-1	-0.916	-0.964	26.367	0.132	0.132	0.000	0.000	0.000	0.000
89	C	96	ILE	0	-0.065	-0.030	27.275	0.006	0.006	0.000	0.000	0.000	0.000
90	C	97	ILE	0	-0.023	-0.004	29.123	-0.006	-0.006	0.000	0.000	0.000	0.000
91	C	98	ALA	0	-0.058	-0.023	27.084	-0.004	-0.004	0.000	0.000	0.000	0.000
92	C	99	LEU	0	0.040	0.028	23.048	-0.004	-0.004	0.000	0.000	0.000	0.000
93	C	100	ALA	0	0.010	0.004	26.504	-0.003	-0.003	0.000	0.000	0.000	0.000
94	C	101	LYS	1	0.915	0.970	29.422	-0.074	-0.074	0.000	0.000	0.000	0.000
95	C	102	GLU	-1	-0.976	-0.998	23.927	0.126	0.126	0.000	0.000	0.000	0.000
96	C	103	LEU	0	-0.055	-0.033	22.883	-0.002	-0.002	0.000	0.000	0.000	0.000
97	C	104	ASN	0	-0.011	0.021	26.451	-0.001	-0.001	0.000	0.000	0.000	0.000
98	C	105	NME	0	-0.030	-0.012	29.291	-0.002	-0.002	0.000	0.000	0.000	0.000
99	C	112	ACE	0	-0.012	-0.019	35.650	-0.001	-0.001	0.000	0.000	0.000	0.000
100	C	113	SER	0	-0.063	-0.049	35.797	-0.001	-0.001	0.000	0.000	0.000	0.000
101	C	114	GLU	-1	-0.941	-0.963	31.300	0.056	0.056	0.000	0.000	0.000	0.000
102	C	115	GLU	-1	-0.919	-0.939	31.420	0.065	0.065	0.000	0.000	0.000	0.000
103	C	116	LEU	0	-0.022	-0.011	26.527	0.006	0.006	0.000	0.000	0.000	0.000
104	C	117	ASP	-1	-0.841	-0.899	24.255	0.137	0.137	0.000	0.000	0.000	0.000
105	C	118	LEU	0	0.010	0.006	23.856	0.010	0.010	0.000	0.000	0.000	0.000
106	C	119	ASN	0	0.044	0.023	21.337	0.022	0.022	0.000	0.000	0.000	0.000
107	C	120	ILE	0	-0.027	-0.012	15.352	0.008	0.008	0.000	0.000	0.000	0.000
108	C	121	ILE	0	-0.066	-0.051	14.628	0.021	0.021	0.000	0.000	0.000	0.000
109	C	122	GLU	-1	-0.896	-0.943	18.003	0.084	0.084	0.000	0.000	0.000	0.000
110	C	123	TRP	0	0.017	0.004	16.539	-0.015	-0.015	0.000	0.000	0.000	0.000
111	C	124	ILE	0	-0.029	-0.017	14.537	0.034	0.034	0.000	0.000	0.000	0.000
112	C	125	ALA	0	0.024	0.028	16.038	-0.017	-0.017	0.000	0.000	0.000	0.000
113	C	126	TYR	0	-0.022	-0.013	13.984	0.011	0.011	0.000	0.000	0.000	0.000
114	C	127	SER	0	0.042	0.021	15.853	-0.013	-0.013	0.000	0.000	0.000	0.000
115	C	128	PRO	0	-0.113	-0.092	17.771	-0.005	-0.005	0.000	0.000	0.000	0.000
116	C	129	ASP	-1	-0.835	-0.935	19.931	-0.014	-0.014	0.000	0.000	0.000	0.000
117	C	130	GLU	-1	-0.854	-0.893	16.702	-0.086	-0.086	0.000	0.000	0.000	0.000
118	C	131	GLY	0	-0.080	-0.022	14.422	-0.025	-0.025	0.000	0.000	0.000	0.000
119	C	132	TYR	0	-0.077	-0.066	10.931	-0.024	-0.024	0.000	0.000	0.000	0.000
120	C	133	LEU	0	-0.035	-0.006	11.095	0.011	0.011	0.000	0.000	0.000	0.000
121	C	134	SER	0	0.002	-0.010	11.264	-0.026	-0.026	0.000	0.000	0.000	0.000
122	C	135	LEU	0	0.004	0.006	10.361	0.018	0.018	0.000	0.000	0.000	0.000
123	C	136	LYS	1	0.992	0.995	13.424	-0.104	-0.104	0.000	0.000	0.000	0.000
124	C	137	PHE	0	0.009	0.003	10.332	0.027	0.027	0.000	0.000	0.000	0.000
125	C	138	THR	0	0.053	0.027	15.828	-0.027	-0.027	0.000	0.000	0.000	0.000
126	C	139	ARG	1	1.021	0.978	18.523	-0.064	-0.064	0.000	0.000	0.000	0.000
127	C	140	THR	0	0.035	0.011	20.431	0.004	0.004	0.000	0.000	0.000	0.000
128	C	141	ILE	0	-0.010	-0.007	15.200	0.012	0.012	0.000	0.000	0.000	0.000
129	C	142	GLU	-1	-0.848	-0.921	16.274	0.144	0.144	0.000	0.000	0.000	0.000
130	C	143	PRO	0	0.040	0.040	16.661	0.017	0.017	0.000	0.000	0.000	0.000
131	C	144	TYR	0	-0.065	-0.059	16.877	0.005	0.005	0.000	0.000	0.000	0.000
132	C	145	ILE	0	-0.123	-0.085	10.594	0.076	0.076	0.000	0.000	0.000	0.000
133	C	146	SER	0	0.017	0.010	13.681	-0.021	-0.021	0.000	0.000	0.000	0.000
134	C	147	SER	0	-0.039	0.004	15.580	-0.033	-0.033	0.000	0.000	0.000	0.000
135	C	148	LEU	0	0.060	0.030	17.410	-0.005	-0.005	0.000	0.000	0.000	0.000
136	C	149	ILE	0	0.034	-0.009	16.021	0.012	0.012	0.000	0.000	0.000	0.000
137	C	150	GLY	0	-0.062	-0.004	19.567	0.004	0.004	0.000	0.000	0.000	0.000
138	C	151	LYS	1	1.015	0.992	22.780	-0.060	-0.060	0.000	0.000	0.000	0.000
139	C	152	LYS	1	0.955	0.940	20.670	-0.089	-0.089	0.000	0.000	0.000	0.000
140	C	153	ASN	0	-0.028	-0.014	20.921	0.016	0.016	0.000	0.000	0.000	0.000
141	C	154	LYS	1	1.006	1.011	21.698	-0.096	-0.096	0.000	0.000	0.000	0.000
142	C	155	PHE	0	-0.041	0.000	16.948	0.018	0.018	0.000	0.000	0.000	0.000
143	C	156	THR	0	0.034	0.002	15.151	-0.021	-0.021	0.000	0.000	0.000	0.000
144	C	157	THR	0	-0.016	-0.015	11.884	0.045	0.045	0.000	0.000	0.000	0.000
145	C	158	GLN	0	-0.009	-0.019	10.833	-0.110	-0.110	0.000	0.000	0.000	0.000
146	C	159	LEU	0	0.048	0.034	8.985	0.106	0.106	0.000	0.000	0.000	0.000
147	C	160	LEU	0	0.019	0.024	2.754	-0.615	-0.276	0.293	-0.245	-0.387	0.000
148	C	161	THR	0	0.009	-0.006	6.336	-0.062	-0.062	0.000	0.000	0.000	0.000
149	C	162	ALA	0	0.056	0.025	7.676	-0.071	-0.071	0.000	0.000	0.000	0.000
150	C	163	SER	0	-0.022	-0.016	8.516	-0.057	-0.057	0.000	0.000	0.000	0.000
151	C	164	LEU	0	0.008	0.011	5.266	-0.093	-0.093	0.000	0.000	0.000	0.000
152	C	165	ARG	1	0.925	0.967	9.594	-0.307	-0.307	0.000	0.000	0.000	0.000
153	C	166	LEU	0	-0.017	0.008	12.542	-0.073	-0.073	0.000	0.000	0.000	0.000
154	C	167	SER	0	-0.074	-0.068	15.104	-0.049	-0.049	0.000	0.000	0.000	0.000
155	C	168	SER	0	0.070	0.034	17.081	-0.027	-0.027	0.000	0.000	0.000	0.000
156	C	169	GLN	0	0.064	0.031	19.025	0.045	0.045	0.000	0.000	0.000	0.000
157	C	170	TYR	0	0.040	0.022	20.181	0.011	0.011	0.000	0.000	0.000	0.000
158	C	171	SER	0	0.006	-0.025	18.391	0.000	0.000	0.000	0.000	0.000	0.000
159	C	172	SER	0	-0.033	-0.011	15.745	0.030	0.030	0.000	0.000	0.000	0.000
160	C	173	SER	0	0.044	0.029	17.021	0.025	0.025	0.000	0.000	0.000	0.000
161	C	174	LEU	0	0.006	0.008	19.451	-0.007	-0.007	0.000	0.000	0.000	0.000
162	C	175	TYR	0	-0.068	-0.087	12.287	0.021	0.021	0.000	0.000	0.000	0.000
163	C	176	GLN	0	0.011	0.003	15.406	0.056	0.056	0.000	0.000	0.000	0.000
164	C	177	LEU	0	0.005	0.017	17.041	-0.015	-0.015	0.000	0.000	0.000	0.000
165	C	178	ILE	0	-0.006	-0.019	19.495	-0.016	-0.016	0.000	0.000	0.000	0.000
166	C	179	ARG	1	0.827	0.900	14.274	-0.273	-0.273	0.000	0.000	0.000	0.000
167	C	180	LYS	1	0.953	0.978	17.933	-0.191	-0.191	0.000	0.000	0.000	0.000
168	C	181	HIS	1	0.806	0.917	19.660	-0.160	-0.160	0.000	0.000	0.000	0.000
169	C	182	TYR	0	0.003	0.011	17.597	-0.019	-0.019	0.000	0.000	0.000	0.000
170	C	183	SER	0	-0.031	-0.011	20.517	0.000	0.000	0.000	0.000	0.000	0.000
171	C	184	ASN	0	0.030	-0.005	23.204	-0.010	-0.010	0.000	0.000	0.000	0.000
172	C	185	PHE	0	-0.008	0.006	18.298	-0.009	-0.009	0.000	0.000	0.000	0.000
173	C	186	LYS	1	0.951	0.997	22.440	-0.056	-0.056	0.000	0.000	0.000	0.000
174	C	187	LYS	1	0.979	0.959	24.954	-0.025	-0.025	0.000	0.000	0.000	0.000
175	C	188	LYS	1	0.908	0.961	25.420	-0.047	-0.047	0.000	0.000	0.000	0.000
176	C	189	ASN	0	-0.008	0.014	24.119	0.004	0.004	0.000	0.000	0.000	0.000
177	C	190	TYR	0	0.027	0.001	26.398	0.000	0.000	0.000	0.000	0.000	0.000
178	C	191	PHE	0	-0.033	-0.013	24.772	0.003	0.003	0.000	0.000	0.000	0.000
179	C	192	ILE	0	0.011	0.005	28.953	-0.001	-0.001	0.000	0.000	0.000	0.000
180	C	193	ILE	0	0.001	0.002	27.695	0.004	0.004	0.000	0.000	0.000	0.000
181	C	194	SER	0	-0.020	0.002	31.321	-0.006	-0.006	0.000	0.000	0.000	0.000
182	C	195	VAL	0	0.033	0.006	32.034	0.007	0.007	0.000	0.000	0.000	0.000
183	C	196	ASP	-1	-0.851	-0.938	31.832	0.092	0.092	0.000	0.000	0.000	0.000
184	C	197	GLU	-1	-0.828	-0.903	28.544	0.130	0.130	0.000	0.000	0.000	0.000
185	C	198	LEU	0	-0.070	-0.035	26.342	0.012	0.012	0.000	0.000	0.000	0.000
186	C	199	LYS	1	0.875	0.926	27.217	-0.080	-0.080	0.000	0.000	0.000	0.000
187	C	200	GLU	-1	-0.852	-0.923	28.025	0.117	0.117	0.000	0.000	0.000	0.000
188	C	201	GLU	-1	-0.978	-1.002	23.514	0.196	0.196	0.000	0.000	0.000	0.000
189	C	202	LEU	0	-0.157	-0.090	23.062	0.021	0.021	0.000	0.000	0.000	0.000
190	C	203	ILE	0	-0.021	-0.007	23.010	0.011	0.011	0.000	0.000	0.000	0.000
191	C	204	ALA	0	-0.082	-0.032	25.806	-0.004	-0.004	0.000	0.000	0.000	0.000
192	C	205	TYR	0	-0.017	-0.028	27.241	-0.006	-0.006	0.000	0.000	0.000	0.000
193	C	206	THR	0	-0.078	-0.030	29.682	0.012	0.012	0.000	0.000	0.000	0.000
194	C	207	PHE	0	0.033	0.019	29.644	0.001	0.001	0.000	0.000	0.000	0.000
195	C	208	ASP	-1	-0.858	-0.952	34.703	0.078	0.078	0.000	0.000	0.000	0.000
196	C	209	LYS	1	0.919	0.975	36.945	-0.065	-0.065	0.000	0.000	0.000	0.000
197	C	210	ASP	-1	-0.912	-0.953	39.499	0.067	0.067	0.000	0.000	0.000	0.000
198	C	211	GLY	0	-0.024	-0.005	38.331	-0.002	-0.002	0.000	0.000	0.000	0.000
199	C	212	ASN	0	-0.044	-0.032	36.824	0.005	0.005	0.000	0.000	0.000	0.000
200	C	213	ILE	0	-0.020	0.000	33.355	0.002	0.002	0.000	0.000	0.000	0.000
201	C	214	GLU	-1	-0.852	-0.912	34.612	0.072	0.072	0.000	0.000	0.000	0.000
202	C	215	TYR	0	-0.039	-0.033	31.962	0.005	0.005	0.000	0.000	0.000	0.000
203	C	216	LYS	1	0.975	0.977	28.248	-0.131	-0.131	0.000	0.000	0.000	0.000
204	C	217	TYR	0	-0.054	-0.021	29.886	0.001	0.001	0.000	0.000	0.000	0.000
205	C	218	PRO	0	0.028	0.021	34.656	0.000	0.000	0.000	0.000	0.000	0.000
206	C	219	ASP	-1	-0.840	-0.911	37.824	0.063	0.063	0.000	0.000	0.000	0.000
207	C	220	PHE	0	0.059	0.008	34.048	0.002	0.002	0.000	0.000	0.000	0.000
208	C	221	PRO	0	-0.010	-0.010	35.776	0.004	0.004	0.000	0.000	0.000	0.000
209	C	222	ILE	0	0.051	0.030	35.700	0.002	0.002	0.000	0.000	0.000	0.000
210	C	223	PHE	0	0.039	0.018	29.162	0.004	0.004	0.000	0.000	0.000	0.000
211	C	224	LYS	1	0.892	0.948	31.455	-0.062	-0.062	0.000	0.000	0.000	0.000
212	C	225	ARG	1	0.866	0.902	31.297	-0.066	-0.066	0.000	0.000	0.000	0.000
213	C	226	ASP	-1	-0.844	-0.893	30.945	0.084	0.084	0.000	0.000	0.000	0.000
214	C	227	VAL	0	-0.025	-0.011	26.354	0.009	0.009	0.000	0.000	0.000	0.000
215	C	228	LEU	0	-0.019	-0.001	26.766	0.007	0.007	0.000	0.000	0.000	0.000
216	C	229	ASN	0	0.032	0.013	26.820	0.006	0.006	0.000	0.000	0.000	0.000
217	C	230	LYS	1	0.950	0.991	26.001	-0.099	-0.099	0.000	0.000	0.000	0.000
218	C	231	ALA	0	0.013	0.012	23.061	0.006	0.006	0.000	0.000	0.000	0.000
219	C	232	ILE	0	0.004	-0.005	22.602	0.007	0.007	0.000	0.000	0.000	0.000
220	C	233	ALA	0	-0.052	-0.034	23.374	0.000	0.000	0.000	0.000	0.000	0.000
221	C	234	GLU	-1	-0.771	-0.880	18.720	0.196	0.196	0.000	0.000	0.000	0.000
222	C	235	ILE	0	0.015	-0.001	18.481	0.011	0.011	0.000	0.000	0.000	0.000
223	C	236	LYS	1	0.939	0.999	18.838	-0.081	-0.081	0.000	0.000	0.000	0.000
224	C	237	LYS	1	0.916	0.989	20.390	-0.109	-0.109	0.000	0.000	0.000	0.000
225	C	238	LYS	1	0.761	0.875	15.562	-0.217	-0.217	0.000	0.000	0.000	0.000
226	C	239	THR	0	-0.099	-0.076	14.585	0.040	0.040	0.000	0.000	0.000	0.000
227	C	240	GLU	-1	-0.661	-0.788	13.523	0.258	0.258	0.000	0.000	0.000	0.000
228	C	241	ILE	0	-0.044	-0.009	16.415	-0.018	-0.018	0.000	0.000	0.000	0.000
229	C	242	SER	0	0.096	0.066	19.292	0.000	0.000	0.000	0.000	0.000	0.000
230	C	243	PHE	0	-0.054	-0.027	22.197	-0.005	-0.005	0.000	0.000	0.000	0.000
231	C	244	VAL	0	0.025	-0.003	22.719	0.008	0.008	0.000	0.000	0.000	0.000
232	C	245	GLY	0	-0.031	-0.001	25.773	-0.005	-0.005	0.000	0.000	0.000	0.000
233	C	246	PHE	0	-0.015	-0.021	28.975	0.005	0.005	0.000	0.000	0.000	0.000
234	C	247	THR	0	-0.015	-0.001	31.276	-0.005	-0.005	0.000	0.000	0.000	0.000
235	C	248	VAL	0	0.018	0.010	34.764	0.004	0.004	0.000	0.000	0.000	0.000
236	C	249	HIS	0	-0.027	-0.028	35.652	-0.001	-0.001	0.000	0.000	0.000	0.000
237	C	250	GLU	-1	-0.923	-0.971	37.600	0.054	0.054	0.000	0.000	0.000	0.000
238	C	251	LYS	1	0.904	0.930	40.688	-0.041	-0.041	0.000	0.000	0.000	0.000
239	C	252	GLU	-1	-0.872	-0.898	41.846	0.056	0.056	0.000	0.000	0.000	0.000
240	C	253	GLY	0	0.042	0.011	44.024	-0.001	-0.001	0.000	0.000	0.000	0.000
241	C	254	ARG	1	0.886	0.943	45.476	-0.044	-0.044	0.000	0.000	0.000	0.000
242	C	255	LYS	1	0.992	1.001	41.751	-0.054	-0.054	0.000	0.000	0.000	0.000
243	C	256	ILE	0	0.036	0.017	37.410	-0.001	-0.001	0.000	0.000	0.000	0.000
244	C	257	SER	0	0.077	0.038	38.581	0.004	0.004	0.000	0.000	0.000	0.000
245	C	258	LYS	1	0.964	0.975	35.114	-0.067	-0.067	0.000	0.000	0.000	0.000
246	C	259	LEU	0	-0.025	0.015	31.434	-0.004	-0.004	0.000	0.000	0.000	0.000
247	C	260	LYS	1	0.977	0.989	31.956	-0.057	-0.057	0.000	0.000	0.000	0.000
248	C	261	PHE	0	0.009	0.011	26.920	-0.002	-0.002	0.000	0.000	0.000	0.000
249	C	262	GLU	-1	-0.877	-0.945	27.992	0.062	0.062	0.000	0.000	0.000	0.000
250	C	263	PHE	0	0.005	-0.027	21.408	0.005	0.005	0.000	0.000	0.000	0.000
251	C	264	VAL	0	-0.039	-0.009	24.029	-0.004	-0.004	0.000	0.000	0.000	0.000
252	C	265	VAL	0	-0.050	-0.037	18.639	0.012	0.012	0.000	0.000	0.000	0.000
253	C	266	ASP	-1	-0.872	-0.933	18.706	0.050	0.050	0.000	0.000	0.000	0.000
254	C	267	GLU	-1	-0.958	-0.982	16.872	0.098	0.098	0.000	0.000	0.000	0.000
255	C	268	ASP	-1	-0.865	-0.934	17.005	-0.007	-0.007	0.000	0.000	0.000	0.000
256	C	269	NME	0	-0.105	-0.048	13.660	-0.031	-0.031	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:8:ACE )