FMO DATABASE

FMODB ID: 3925L

Calculation Name: 1NRI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1NRI

Chain ID: A

ChEMBL ID:

UniProt ID: P44862

Base Structure: X-ray

Registration Date: 2023-09-20

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	248
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2840988.68902
FMO2-HF: Nuclear repulsion	2746608.389625
FMO2-HF: Total energy	-94380.299395
FMO2-MP2: Total energy	-94649.536368

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:9:LEU)

Summations of interaction energy for fragment #1(A:9: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.
-7.162	-1.935	2.327	-2.315	-5.238	-0.003

Interaction energy analysis for fragmet #1(A:9:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.046 / q_NPA : 0.000

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	11	THR	0	-0.038	-0.013	3.072	-2.823	-0.245	-0.015	-1.176	-1.387	0.001
4	A	12	LEU	0	-0.017	0.005	2.544	-1.036	0.277	0.728	-0.528	-1.513	-0.001
5	A	13	ILE	0	0.080	0.038	4.906	-0.142	-0.125	-0.001	-0.003	-0.013	0.000
6	A	14	THR	0	-0.041	-0.044	5.498	0.092	0.092	0.000	0.000	0.000	0.000
7	A	15	GLU	-1	-0.918	-0.937	2.299	-3.780	-2.687	1.617	-0.595	-2.115	-0.003
8	A	16	GLN	0	-0.039	-0.012	4.866	0.268	0.340	-0.001	-0.003	-0.068	0.000
9	A	17	ARG	1	0.914	0.951	7.518	0.204	0.204	0.000	0.000	0.000	0.000
10	A	18	ASN	0	-0.015	-0.018	10.230	0.065	0.065	0.000	0.000	0.000	0.000
11	A	19	PRO	0	-0.005	-0.015	13.634	0.030	0.030	0.000	0.000	0.000	0.000
12	A	20	ASN	0	0.003	0.001	16.405	0.031	0.031	0.000	0.000	0.000	0.000
13	A	21	SER	0	-0.008	-0.015	15.062	0.013	0.013	0.000	0.000	0.000	0.000
14	A	22	VAL	0	-0.043	-0.016	15.521	0.000	0.000	0.000	0.000	0.000	0.000
15	A	23	ASP	-1	-0.891	-0.937	17.216	-0.071	-0.071	0.000	0.000	0.000	0.000
16	A	24	ILE	0	0.056	0.032	17.127	0.005	0.005	0.000	0.000	0.000	0.000
17	A	25	ASP	-1	-0.923	-0.952	18.788	-0.077	-0.077	0.000	0.000	0.000	0.000
18	A	26	ARG	1	0.819	0.888	20.012	0.067	0.067	0.000	0.000	0.000	0.000
19	A	27	GLN	0	-0.040	-0.007	22.133	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	28	SER	0	0.004	-0.005	25.442	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	29	THR	0	0.071	0.008	26.524	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	30	LEU	0	-0.013	-0.004	27.009	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	31	GLU	-1	-0.764	-0.845	25.034	-0.102	-0.102	0.000	0.000	0.000	0.000
24	A	32	ILE	0	0.012	0.019	21.580	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	33	VAL	0	-0.014	-0.019	22.932	-0.014	-0.014	0.000	0.000	0.000	0.000
26	A	34	ARG	1	0.796	0.875	25.110	0.100	0.100	0.000	0.000	0.000	0.000
27	A	35	LEU	0	0.010	0.005	19.595	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	36	MET	0	-0.035	-0.022	19.513	-0.013	-0.013	0.000	0.000	0.000	0.000
29	A	37	ASN	0	0.044	0.028	21.474	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	38	GLU	-1	-0.865	-0.927	23.125	-0.118	-0.118	0.000	0.000	0.000	0.000
31	A	39	GLU	-1	-0.819	-0.895	17.819	-0.266	-0.266	0.000	0.000	0.000	0.000
32	A	40	ASP	-1	-0.899	-0.955	20.476	-0.233	-0.233	0.000	0.000	0.000	0.000
33	A	41	LYS	1	0.737	0.858	22.025	0.122	0.122	0.000	0.000	0.000	0.000
34	A	42	LEU	0	-0.012	-0.004	19.239	0.011	0.011	0.000	0.000	0.000	0.000
35	A	43	VAL	0	-0.011	-0.003	18.661	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	44	PRO	0	0.004	-0.010	21.038	0.000	0.000	0.000	0.000	0.000	0.000
37	A	45	LEU	0	0.024	0.022	22.997	0.007	0.007	0.000	0.000	0.000	0.000
38	A	46	ALA	0	-0.007	0.004	18.615	0.004	0.004	0.000	0.000	0.000	0.000
39	A	47	ILE	0	-0.017	-0.021	20.404	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	48	GLU	-1	-0.932	-0.959	22.630	-0.110	-0.110	0.000	0.000	0.000	0.000
41	A	49	SER	0	-0.044	-0.026	21.536	0.012	0.012	0.000	0.000	0.000	0.000
42	A	50	CYS	0	-0.067	-0.020	20.377	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	51	LEU	0	-0.003	0.007	22.949	0.004	0.004	0.000	0.000	0.000	0.000
44	A	52	PRO	0	-0.003	0.004	25.560	0.006	0.006	0.000	0.000	0.000	0.000
45	A	53	GLN	0	0.036	0.011	22.188	0.003	0.003	0.000	0.000	0.000	0.000
46	A	54	ILE	0	-0.007	-0.009	22.986	0.000	0.000	0.000	0.000	0.000	0.000
47	A	55	SER	0	-0.033	-0.019	25.786	0.005	0.005	0.000	0.000	0.000	0.000
48	A	56	LEU	0	0.035	0.029	26.984	0.004	0.004	0.000	0.000	0.000	0.000
49	A	57	ALA	0	-0.006	-0.013	25.279	0.004	0.004	0.000	0.000	0.000	0.000
50	A	58	VAL	0	-0.018	-0.006	27.413	0.004	0.004	0.000	0.000	0.000	0.000
51	A	59	GLU	-1	-0.891	-0.944	30.271	-0.082	-0.082	0.000	0.000	0.000	0.000
52	A	60	GLN	0	-0.035	-0.031	29.254	0.006	0.006	0.000	0.000	0.000	0.000
53	A	61	ILE	0	-0.015	-0.001	26.586	0.002	0.002	0.000	0.000	0.000	0.000
54	A	62	VAL	0	0.002	0.007	30.958	0.004	0.004	0.000	0.000	0.000	0.000
55	A	63	GLN	0	0.009	0.013	34.434	0.003	0.003	0.000	0.000	0.000	0.000
56	A	64	ALA	0	0.030	0.022	32.053	0.004	0.004	0.000	0.000	0.000	0.000
57	A	65	PHE	0	-0.021	-0.015	31.381	0.002	0.002	0.000	0.000	0.000	0.000
58	A	66	GLN	0	-0.051	-0.028	35.492	0.003	0.003	0.000	0.000	0.000	0.000
59	A	67	GLN	0	-0.095	-0.051	36.747	0.007	0.007	0.000	0.000	0.000	0.000
60	A	68	GLY	0	-0.052	-0.013	37.926	0.002	0.002	0.000	0.000	0.000	0.000
61	A	69	GLY	0	-0.024	0.004	33.659	0.000	0.000	0.000	0.000	0.000	0.000
62	A	70	ARG	1	0.715	0.826	31.078	0.086	0.086	0.000	0.000	0.000	0.000
63	A	71	LEU	0	0.010	0.013	25.749	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	72	ILE	0	-0.022	-0.022	24.156	0.000	0.000	0.000	0.000	0.000	0.000
65	A	73	TYR	0	-0.034	-0.037	21.584	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	74	ILE	0	0.030	0.028	18.003	0.006	0.006	0.000	0.000	0.000	0.000
67	A	75	GLY	0	0.059	0.026	15.621	-0.021	-0.021	0.000	0.000	0.000	0.000
68	A	76	ALA	0	0.065	0.028	12.498	0.031	0.031	0.000	0.000	0.000	0.000
69	A	77	GLY	0	0.015	0.003	13.840	-0.029	-0.029	0.000	0.000	0.000	0.000
70	A	78	THR	0	-0.012	-0.029	14.134	0.035	0.035	0.000	0.000	0.000	0.000
71	A	79	SER	0	0.027	0.008	13.624	0.007	0.007	0.000	0.000	0.000	0.000
72	A	80	GLY	0	0.033	0.023	15.637	0.028	0.028	0.000	0.000	0.000	0.000
73	A	81	ARG	1	0.825	0.899	16.892	0.274	0.274	0.000	0.000	0.000	0.000
74	A	82	LEU	0	-0.027	0.001	17.413	0.021	0.021	0.000	0.000	0.000	0.000
75	A	83	GLY	0	0.056	0.039	20.104	0.016	0.016	0.000	0.000	0.000	0.000
76	A	84	VAL	0	-0.018	-0.015	21.887	0.017	0.017	0.000	0.000	0.000	0.000
77	A	85	LEU	0	-0.053	-0.024	23.536	0.012	0.012	0.000	0.000	0.000	0.000
78	A	86	ASP	-1	-0.751	-0.838	24.526	-0.137	-0.137	0.000	0.000	0.000	0.000
79	A	87	ALA	0	0.042	0.016	26.029	0.011	0.011	0.000	0.000	0.000	0.000
80	A	88	SER	0	-0.114	-0.063	27.930	0.011	0.011	0.000	0.000	0.000	0.000
81	A	89	GLU	-1	-0.841	-0.936	28.572	-0.128	-0.128	0.000	0.000	0.000	0.000
82	A	90	CYS	0	0.006	0.012	30.221	0.007	0.007	0.000	0.000	0.000	0.000
83	A	91	PRO	0	0.010	0.019	32.925	0.005	0.005	0.000	0.000	0.000	0.000
84	A	92	PRO	0	-0.044	-0.027	34.356	0.005	0.005	0.000	0.000	0.000	0.000
85	A	93	THR	0	-0.043	-0.037	34.281	0.005	0.005	0.000	0.000	0.000	0.000
86	A	94	PHE	0	0.019	-0.017	32.733	0.003	0.003	0.000	0.000	0.000	0.000
87	A	95	GLY	0	0.041	0.033	38.018	0.003	0.003	0.000	0.000	0.000	0.000
88	A	96	VAL	0	-0.049	-0.008	34.997	0.003	0.003	0.000	0.000	0.000	0.000
89	A	97	SER	0	0.035	0.003	37.569	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	98	THR	0	0.033	-0.007	33.874	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	99	GLU	-1	-0.863	-0.917	32.675	-0.092	-0.092	0.000	0.000	0.000	0.000
92	A	100	MET	0	-0.015	0.013	32.672	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	101	VAL	0	0.036	0.013	27.875	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	102	LYS	1	0.825	0.915	27.950	0.101	0.101	0.000	0.000	0.000	0.000
95	A	103	GLY	0	0.029	0.013	24.053	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	104	ILE	0	-0.031	-0.016	21.121	0.007	0.007	0.000	0.000	0.000	0.000
97	A	105	ILE	0	-0.040	-0.022	18.171	-0.021	-0.021	0.000	0.000	0.000	0.000
98	A	106	ALA	0	0.001	0.005	15.648	0.014	0.014	0.000	0.000	0.000	0.000
99	A	107	GLY	0	0.013	-0.015	17.692	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	108	GLY	0	0.015	0.022	19.359	0.016	0.016	0.000	0.000	0.000	0.000
101	A	109	GLU	-1	-0.848	-0.949	22.169	-0.137	-0.137	0.000	0.000	0.000	0.000
102	A	110	CYS	0	-0.049	-0.025	22.753	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	111	ALA	0	0.039	0.026	18.459	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	112	ILE	0	0.006	0.016	19.690	-0.023	-0.023	0.000	0.000	0.000	0.000
105	A	113	ARG	1	0.899	0.955	21.820	0.120	0.120	0.000	0.000	0.000	0.000
106	A	114	HIS	0	-0.023	-0.016	19.713	0.003	0.003	0.000	0.000	0.000	0.000
107	A	115	PRO	0	-0.013	-0.015	14.738	0.000	0.000	0.000	0.000	0.000	0.000
108	A	116	VAL	0	0.005	0.018	16.189	0.023	0.023	0.000	0.000	0.000	0.000
109	A	117	GLU	-1	-0.883	-0.960	13.228	-0.231	-0.231	0.000	0.000	0.000	0.000
110	A	118	GLY	0	0.053	0.038	12.309	0.020	0.020	0.000	0.000	0.000	0.000
111	A	119	ALA	0	-0.034	-0.016	13.389	0.006	0.006	0.000	0.000	0.000	0.000
112	A	120	GLU	-1	-0.857	-0.924	7.662	-0.657	-0.657	0.000	0.000	0.000	0.000
113	A	121	ASP	-1	-0.853	-0.939	8.850	-0.460	-0.460	0.000	0.000	0.000	0.000
114	A	122	ASN	0	-0.029	-0.010	11.773	0.050	0.050	0.000	0.000	0.000	0.000
115	A	123	THR	0	0.036	0.004	14.171	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	124	LYS	1	0.950	0.971	16.557	0.067	0.067	0.000	0.000	0.000	0.000
117	A	125	ALA	0	0.017	0.009	18.632	0.006	0.006	0.000	0.000	0.000	0.000
118	A	126	VAL	0	0.043	0.043	17.928	0.008	0.008	0.000	0.000	0.000	0.000
119	A	127	LEU	0	0.010	0.006	20.092	0.007	0.007	0.000	0.000	0.000	0.000
120	A	128	ASN	0	-0.057	-0.024	23.059	0.006	0.006	0.000	0.000	0.000	0.000
121	A	129	ASP	-1	-0.805	-0.881	21.035	-0.141	-0.141	0.000	0.000	0.000	0.000
122	A	130	LEU	0	-0.004	-0.001	21.975	0.005	0.005	0.000	0.000	0.000	0.000
123	A	131	GLN	0	-0.023	-0.021	25.489	0.007	0.007	0.000	0.000	0.000	0.000
124	A	132	SER	0	-0.073	-0.025	27.231	0.006	0.006	0.000	0.000	0.000	0.000
125	A	133	ILE	0	-0.036	-0.008	27.102	0.004	0.004	0.000	0.000	0.000	0.000
126	A	134	HIS	0	-0.009	-0.016	30.291	0.002	0.002	0.000	0.000	0.000	0.000
127	A	135	PHE	0	-0.021	0.000	26.256	0.001	0.001	0.000	0.000	0.000	0.000
128	A	136	SER	0	-0.013	-0.015	29.299	0.007	0.007	0.000	0.000	0.000	0.000
129	A	137	LYS	1	0.869	0.913	30.054	0.055	0.055	0.000	0.000	0.000	0.000
130	A	138	ASN	0	-0.008	-0.010	31.129	0.002	0.002	0.000	0.000	0.000	0.000
131	A	139	ASP	-1	-0.778	-0.846	29.255	-0.087	-0.087	0.000	0.000	0.000	0.000
132	A	140	VAL	0	0.021	0.015	25.899	0.000	0.000	0.000	0.000	0.000	0.000
133	A	141	LEU	0	-0.041	-0.014	21.060	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	142	VAL	0	0.012	0.000	20.108	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	143	GLY	0	-0.004	-0.014	17.281	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	144	ILE	0	-0.041	-0.025	15.530	-0.017	-0.017	0.000	0.000	0.000	0.000
137	A	145	ALA	0	0.016	-0.017	10.630	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	146	ALA	0	0.032	0.027	9.659	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	147	SER	0	0.032	0.016	5.674	0.013	0.013	0.000	0.000	0.000	0.000
140	A	148	GLY	0	0.067	0.024	7.526	-0.057	-0.057	0.000	0.000	0.000	0.000
141	A	149	ARG	1	0.899	0.934	4.293	0.704	0.858	-0.001	-0.010	-0.142	0.000
142	A	150	THR	0	-0.038	-0.030	8.121	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	151	PRO	0	0.009	0.011	8.100	0.064	0.064	0.000	0.000	0.000	0.000
144	A	152	TYR	0	-0.077	-0.066	11.272	0.034	0.034	0.000	0.000	0.000	0.000
145	A	153	VAL	0	0.026	-0.004	13.025	0.032	0.032	0.000	0.000	0.000	0.000
146	A	154	ILE	0	-0.003	0.022	10.143	0.023	0.023	0.000	0.000	0.000	0.000
147	A	155	ALA	0	0.015	0.006	14.388	0.032	0.032	0.000	0.000	0.000	0.000
148	A	156	GLY	0	0.017	0.002	17.094	0.022	0.022	0.000	0.000	0.000	0.000
149	A	157	LEU	0	-0.015	-0.014	15.784	0.017	0.017	0.000	0.000	0.000	0.000
150	A	158	GLN	0	0.028	0.017	16.150	0.025	0.025	0.000	0.000	0.000	0.000
151	A	159	TYR	0	0.005	0.014	20.136	0.020	0.020	0.000	0.000	0.000	0.000
152	A	160	ALA	0	0.031	0.009	22.500	0.011	0.011	0.000	0.000	0.000	0.000
153	A	161	LYS	1	0.916	0.943	22.465	0.105	0.105	0.000	0.000	0.000	0.000
154	A	162	SER	0	-0.068	-0.046	23.732	0.012	0.012	0.000	0.000	0.000	0.000
155	A	163	LEU	0	-0.065	-0.023	26.146	0.008	0.008	0.000	0.000	0.000	0.000
156	A	164	GLY	0	-0.045	-0.019	27.734	0.008	0.008	0.000	0.000	0.000	0.000
157	A	165	ALA	0	-0.010	0.010	26.519	0.002	0.002	0.000	0.000	0.000	0.000
158	A	166	LEU	0	0.008	0.023	26.218	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	167	THR	0	-0.050	-0.051	21.348	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	168	ILE	0	0.000	-0.006	21.046	0.002	0.002	0.000	0.000	0.000	0.000
161	A	169	SER	0	0.023	0.024	15.836	-0.017	-0.017	0.000	0.000	0.000	0.000
162	A	170	ILE	0	0.017	0.012	16.492	0.009	0.009	0.000	0.000	0.000	0.000
163	A	171	ALA	0	-0.019	-0.012	11.651	-0.032	-0.032	0.000	0.000	0.000	0.000
164	A	172	SER	0	-0.010	-0.034	10.930	0.063	0.063	0.000	0.000	0.000	0.000
165	A	173	ASN	0	-0.049	-0.019	6.677	-0.039	-0.039	0.000	0.000	0.000	0.000
166	A	174	PRO	0	0.021	0.008	10.089	0.043	0.043	0.000	0.000	0.000	0.000
167	A	175	LYS	1	0.908	0.952	11.217	0.099	0.099	0.000	0.000	0.000	0.000
168	A	176	SER	0	0.010	0.028	10.320	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	177	GLU	-1	-0.827	-0.937	10.536	-0.179	-0.179	0.000	0.000	0.000	0.000
170	A	178	MET	0	-0.060	-0.027	11.992	0.022	0.022	0.000	0.000	0.000	0.000
171	A	179	ALA	0	-0.026	-0.007	13.947	0.034	0.034	0.000	0.000	0.000	0.000
172	A	180	GLU	-1	-1.001	-0.991	15.086	-0.083	-0.083	0.000	0.000	0.000	0.000
173	A	181	ILE	0	-0.079	-0.031	15.089	0.028	0.028	0.000	0.000	0.000	0.000
174	A	182	ALA	0	-0.046	-0.026	18.048	0.016	0.016	0.000	0.000	0.000	0.000
175	A	183	ASP	-1	-0.795	-0.847	19.977	-0.099	-0.099	0.000	0.000	0.000	0.000
176	A	184	ILE	0	-0.020	-0.010	22.685	0.005	0.005	0.000	0.000	0.000	0.000
177	A	185	ALA	0	0.004	0.004	17.700	-0.014	-0.014	0.000	0.000	0.000	0.000
178	A	186	ILE	0	-0.017	-0.010	18.994	0.011	0.011	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.841	-0.942	14.613	-0.333	-0.333	0.000	0.000	0.000	0.000
180	A	188	THR	0	0.015	0.003	15.503	0.026	0.026	0.000	0.000	0.000	0.000
181	A	189	ILE	0	-0.026	-0.016	13.081	-0.056	-0.056	0.000	0.000	0.000	0.000
182	A	190	VAL	0	0.029	0.013	14.016	0.036	0.036	0.000	0.000	0.000	0.000
183	A	191	GLY	0	0.025	0.037	13.486	0.034	0.034	0.000	0.000	0.000	0.000
184	A	192	PRO	0	-0.002	-0.014	10.861	-0.036	-0.036	0.000	0.000	0.000	0.000
185	A	193	GLU	-1	-0.734	-0.864	11.036	-0.388	-0.388	0.000	0.000	0.000	0.000
186	A	194	ILE	0	0.031	0.013	12.780	0.005	0.005	0.000	0.000	0.000	0.000
187	A	195	LEU	0	-0.010	0.025	11.458	0.034	0.034	0.000	0.000	0.000	0.000
188	A	196	THR	0	0.003	-0.033	7.055	0.011	0.011	0.000	0.000	0.000	0.000
189	A	197	GLY	0	0.139	0.079	7.014	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	198	SER	0	-0.069	-0.017	7.809	0.043	0.043	0.000	0.000	0.000	0.000
191	A	199	SER	0	0.039	-0.004	8.500	0.084	0.084	0.000	0.000	0.000	0.000
192	A	200	ARG	1	0.875	0.934	11.080	0.358	0.358	0.000	0.000	0.000	0.000
193	A	201	LEU	0	-0.048	-0.017	14.095	0.046	0.046	0.000	0.000	0.000	0.000
194	A	202	LYS	1	0.869	0.917	15.008	0.384	0.384	0.000	0.000	0.000	0.000
195	A	203	SER	0	-0.012	-0.008	12.378	0.010	0.010	0.000	0.000	0.000	0.000
196	A	204	GLY	0	-0.013	0.010	14.542	0.025	0.025	0.000	0.000	0.000	0.000
197	A	205	THR	0	-0.009	-0.017	16.463	0.037	0.037	0.000	0.000	0.000	0.000
198	A	206	ALA	0	0.029	0.009	16.998	0.024	0.024	0.000	0.000	0.000	0.000
199	A	207	GLN	0	0.046	0.031	13.093	0.030	0.030	0.000	0.000	0.000	0.000
200	A	208	LYS	1	0.845	0.934	18.688	0.180	0.180	0.000	0.000	0.000	0.000
201	A	209	MET	0	-0.027	-0.008	21.812	0.016	0.016	0.000	0.000	0.000	0.000
202	A	210	VAL	0	0.034	0.017	20.534	0.015	0.015	0.000	0.000	0.000	0.000
203	A	211	LEU	0	-0.015	-0.009	20.226	0.013	0.013	0.000	0.000	0.000	0.000
204	A	212	ASN	0	0.010	0.001	23.898	0.011	0.011	0.000	0.000	0.000	0.000
205	A	213	MET	0	-0.029	0.003	26.336	0.011	0.011	0.000	0.000	0.000	0.000
206	A	214	LEU	0	0.011	0.012	23.577	0.010	0.010	0.000	0.000	0.000	0.000
207	A	215	THR	0	0.020	0.023	27.758	0.012	0.012	0.000	0.000	0.000	0.000
208	A	216	THR	0	-0.044	-0.025	30.020	0.010	0.010	0.000	0.000	0.000	0.000
209	A	217	ALA	0	-0.003	-0.001	31.319	0.007	0.007	0.000	0.000	0.000	0.000
210	A	218	SER	0	0.014	-0.027	31.139	0.008	0.008	0.000	0.000	0.000	0.000
211	A	219	MET	0	-0.007	-0.009	33.154	0.009	0.009	0.000	0.000	0.000	0.000
212	A	220	ILE	0	-0.025	-0.016	35.677	0.005	0.005	0.000	0.000	0.000	0.000
213	A	221	LEU	0	-0.018	-0.008	35.008	0.005	0.005	0.000	0.000	0.000	0.000
214	A	222	LEU	0	-0.049	-0.015	36.245	0.004	0.004	0.000	0.000	0.000	0.000
215	A	223	GLY	0	-0.010	0.004	39.576	0.003	0.003	0.000	0.000	0.000	0.000
216	A	224	LYS	1	0.790	0.915	38.595	0.067	0.067	0.000	0.000	0.000	0.000
217	A	225	CYS	0	-0.074	-0.061	39.820	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	226	TYR	0	-0.029	-0.017	41.937	0.002	0.002	0.000	0.000	0.000	0.000
219	A	227	GLU	-1	-0.857	-0.907	44.914	-0.051	-0.051	0.000	0.000	0.000	0.000
220	A	228	ASN	0	-0.020	-0.018	40.981	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	229	LEU	0	-0.022	-0.009	41.852	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	230	MET	0	0.028	0.032	37.659	0.000	0.000	0.000	0.000	0.000	0.000
223	A	231	VAL	0	-0.005	-0.027	41.653	0.001	0.001	0.000	0.000	0.000	0.000
224	A	232	ASP	-1	-0.818	-0.876	41.009	-0.061	-0.061	0.000	0.000	0.000	0.000
225	A	233	VAL	0	-0.063	-0.023	40.609	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	234	GLN	0	0.000	0.008	39.275	0.005	0.005	0.000	0.000	0.000	0.000
227	A	235	ALA	0	-0.063	-0.040	41.280	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	236	SER	0	0.056	0.027	39.473	0.002	0.002	0.000	0.000	0.000	0.000
229	A	237	ASN	0	-0.006	-0.016	40.056	0.001	0.001	0.000	0.000	0.000	0.000
230	A	238	GLU	-1	-0.752	-0.873	43.842	-0.051	-0.051	0.000	0.000	0.000	0.000
231	A	239	LYS	1	0.958	0.993	38.075	0.079	0.079	0.000	0.000	0.000	0.000
232	A	240	LEU	0	-0.008	-0.006	39.047	0.001	0.001	0.000	0.000	0.000	0.000
233	A	241	LYS	1	0.908	0.939	43.442	0.052	0.052	0.000	0.000	0.000	0.000
234	A	242	ALA	0	-0.029	-0.013	47.022	0.002	0.002	0.000	0.000	0.000	0.000
235	A	243	ARG	1	0.877	0.919	38.477	0.075	0.075	0.000	0.000	0.000	0.000
236	A	244	ALA	0	0.064	0.039	46.026	0.001	0.001	0.000	0.000	0.000	0.000
237	A	245	VAL	0	0.000	-0.004	47.299	0.001	0.001	0.000	0.000	0.000	0.000
238	A	246	ARG	1	0.894	0.943	46.516	0.056	0.056	0.000	0.000	0.000	0.000
239	A	247	ILE	0	-0.023	-0.010	43.721	0.001	0.001	0.000	0.000	0.000	0.000
240	A	306	VAL	0	0.060	0.033	48.175	0.001	0.001	0.000	0.000	0.000	0.000
241	A	249	MET	0	-0.081	-0.053	51.386	0.001	0.001	0.000	0.000	0.000	0.000
242	A	250	GLN	0	-0.030	-0.011	46.333	0.000	0.000	0.000	0.000	0.000	0.000
243	A	251	ALA	0	0.012	0.021	49.757	0.000	0.000	0.000	0.000	0.000	0.000
244	A	252	THR	0	-0.020	-0.008	51.349	0.001	0.001	0.000	0.000	0.000	0.000
245	A	253	ASP	-1	-0.862	-0.931	55.116	-0.040	-0.040	0.000	0.000	0.000	0.000
246	A	254	CYS	0	-0.079	0.000	55.852	0.001	0.001	0.000	0.000	0.000	0.000
247	A	255	ASN	0	-0.031	-0.040	57.479	0.000	0.000	0.000	0.000	0.000	0.000
248	A	256	LYS	1	0.976	0.998	51.618	0.045	0.045	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:LEU)