FMO DATABASE

FMODB ID: ZNV1N

Calculation Name: 2IHR-1-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2IHR

Chain ID: 1

ChEMBL ID:

UniProt ID: Q5SM01

Base Structure: X-ray

Registration Date: 2023-09-27

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	351
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5131039.667972
FMO2-HF: Nuclear repulsion	4992660.666925
FMO2-HF: Total energy	-138379.001047
FMO2-MP2: Total energy	-138786.298866

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(1:1:LEU)

Summations of interaction energy for fragment #1(1:1: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.
-10.576	-5.517	3.224	-1.902	-6.381	0.005

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.027 / q_NPA : -0.011

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	1	3	GLN	0	0.078	0.031	2.849	-4.264	-1.172	0.288	-1.093	-2.287	0.003
4	1	4	ARG	1	0.900	0.949	2.489	-5.044	-3.351	2.936	-0.785	-3.845	0.002
5	1	5	LEU	0	0.019	0.032	3.909	-0.607	-0.333	0.000	-0.024	-0.249	0.000
6	1	6	GLU	-1	-0.848	-0.940	6.043	0.385	0.385	0.000	0.000	0.000	0.000
7	1	7	GLY	0	-0.059	-0.043	6.745	0.125	0.125	0.000	0.000	0.000	0.000
8	1	8	LEU	0	-0.070	-0.036	7.551	0.047	0.047	0.000	0.000	0.000	0.000
9	1	9	GLY	0	0.047	0.041	9.247	-0.078	-0.078	0.000	0.000	0.000	0.000
10	1	10	GLY	0	-0.042	-0.038	11.070	0.044	0.044	0.000	0.000	0.000	0.000
11	1	11	ILE	0	0.029	0.020	11.671	-0.032	-0.032	0.000	0.000	0.000	0.000
12	1	12	PHE	0	0.009	-0.020	13.484	0.018	0.018	0.000	0.000	0.000	0.000
13	1	13	ASP	-1	-0.954	-0.974	16.725	0.050	0.050	0.000	0.000	0.000	0.000
14	1	14	ILE	0	0.051	0.022	16.800	-0.008	-0.008	0.000	0.000	0.000	0.000
15	1	15	PRO	0	-0.058	-0.019	17.564	-0.013	-0.013	0.000	0.000	0.000	0.000
16	1	16	GLN	0	-0.020	-0.011	20.387	-0.009	-0.009	0.000	0.000	0.000	0.000
17	1	17	LYS	1	0.950	0.975	22.288	-0.007	-0.007	0.000	0.000	0.000	0.000
18	1	18	GLU	-1	-0.704	-0.813	22.689	0.048	0.048	0.000	0.000	0.000	0.000
19	1	19	THR	0	-0.105	-0.076	24.661	-0.008	-0.008	0.000	0.000	0.000	0.000
20	1	20	ARG	1	0.904	0.955	24.420	-0.056	-0.056	0.000	0.000	0.000	0.000
21	1	21	LEU	0	-0.033	-0.008	25.197	-0.004	-0.004	0.000	0.000	0.000	0.000
22	1	22	LYS	1	0.883	0.934	27.078	-0.041	-0.041	0.000	0.000	0.000	0.000
23	1	23	GLU	-1	-0.899	-0.940	31.629	0.022	0.022	0.000	0.000	0.000	0.000
24	1	24	LEU	0	0.034	0.014	32.623	0.000	0.000	0.000	0.000	0.000	0.000
25	1	25	GLH	0	0.026	0.010	32.751	-0.002	-0.002	0.000	0.000	0.000	0.000
26	1	26	ARG	1	0.857	0.949	33.508	-0.032	-0.032	0.000	0.000	0.000	0.000
27	1	27	ARG	1	0.840	0.908	37.682	-0.016	-0.016	0.000	0.000	0.000	0.000
28	1	28	LEU	0	0.055	0.010	40.407	-0.002	-0.002	0.000	0.000	0.000	0.000
29	1	29	GLU	-1	-0.958	-0.966	42.957	0.000	0.000	0.000	0.000	0.000	0.000
30	1	30	ASP	-1	-0.834	-0.922	36.782	-0.006	-0.006	0.000	0.000	0.000	0.000
31	1	31	PRO	0	-0.032	-0.013	39.580	-0.002	-0.002	0.000	0.000	0.000	0.000
32	1	32	SER	0	-0.039	-0.027	41.015	-0.002	-0.002	0.000	0.000	0.000	0.000
33	1	33	LEU	0	-0.051	-0.028	39.001	-0.001	-0.001	0.000	0.000	0.000	0.000
34	1	34	TRP	0	0.036	-0.005	38.284	-0.002	-0.002	0.000	0.000	0.000	0.000
35	1	35	ASN	0	-0.014	-0.007	35.829	-0.002	-0.002	0.000	0.000	0.000	0.000
36	1	36	ASP	-1	-0.957	-0.966	33.029	-0.019	-0.019	0.000	0.000	0.000	0.000
37	1	37	PRO	0	0.024	0.022	33.097	-0.002	-0.002	0.000	0.000	0.000	0.000
38	1	38	GLU	-1	-0.913	-0.939	33.960	-0.030	-0.030	0.000	0.000	0.000	0.000
39	1	39	ALA	0	-0.109	-0.049	29.123	-0.006	-0.006	0.000	0.000	0.000	0.000
40	1	40	ALA	0	0.045	0.009	28.876	0.000	0.000	0.000	0.000	0.000	0.000
41	1	41	ARG	1	1.000	0.993	29.248	0.038	0.038	0.000	0.000	0.000	0.000
42	1	42	LYS	1	0.941	0.969	25.095	0.094	0.094	0.000	0.000	0.000	0.000
43	1	43	VAL	0	0.048	0.029	24.382	-0.007	-0.007	0.000	0.000	0.000	0.000
44	1	44	SER	0	-0.002	0.004	24.157	0.008	0.008	0.000	0.000	0.000	0.000
45	1	45	GLN	0	0.019	0.006	22.617	0.020	0.020	0.000	0.000	0.000	0.000
46	1	46	GLU	-1	-0.914	-0.961	18.678	-0.071	-0.071	0.000	0.000	0.000	0.000
47	1	47	ALA	0	-0.011	-0.015	20.582	0.016	0.016	0.000	0.000	0.000	0.000
48	1	48	ALA	0	-0.063	-0.031	22.663	0.015	0.015	0.000	0.000	0.000	0.000
49	1	49	ARG	1	0.886	0.937	15.235	0.064	0.064	0.000	0.000	0.000	0.000
50	1	50	LEU	0	0.082	0.051	15.713	-0.003	-0.003	0.000	0.000	0.000	0.000
51	1	51	ARG	1	0.939	0.986	17.137	-0.038	-0.038	0.000	0.000	0.000	0.000
52	1	52	ARG	1	0.881	0.940	18.757	0.031	0.031	0.000	0.000	0.000	0.000
53	1	53	THR	0	0.002	0.008	12.423	-0.038	-0.038	0.000	0.000	0.000	0.000
54	1	54	VAL	0	0.002	-0.002	14.064	0.040	0.040	0.000	0.000	0.000	0.000
55	1	55	ASP	-1	-0.941	-0.984	15.939	0.134	0.134	0.000	0.000	0.000	0.000
56	1	56	THR	0	0.019	0.010	13.606	-0.021	-0.021	0.000	0.000	0.000	0.000
57	1	57	PHE	0	0.045	0.023	11.602	-0.004	-0.004	0.000	0.000	0.000	0.000
58	1	58	ARG	1	0.951	0.987	13.455	-0.156	-0.156	0.000	0.000	0.000	0.000
59	1	59	SER	0	0.015	0.010	16.555	0.001	0.001	0.000	0.000	0.000	0.000
60	1	60	LEU	0	0.009	0.002	10.806	-0.013	-0.013	0.000	0.000	0.000	0.000
61	1	61	GLU	-1	-0.977	-0.995	11.194	0.908	0.908	0.000	0.000	0.000	0.000
62	1	62	SER	0	-0.006	0.000	14.113	-0.003	-0.003	0.000	0.000	0.000	0.000
63	1	63	ASP	-1	-0.843	-0.946	14.116	0.113	0.113	0.000	0.000	0.000	0.000
64	1	64	LEU	0	-0.130	-0.043	11.838	0.003	0.003	0.000	0.000	0.000	0.000
65	1	65	GLN	0	-0.094	-0.069	14.404	0.019	0.019	0.000	0.000	0.000	0.000
66	1	66	GLY	0	0.062	0.063	17.820	-0.019	-0.019	0.000	0.000	0.000	0.000
67	1	67	LEU	0	-0.036	-0.020	17.429	-0.023	-0.023	0.000	0.000	0.000	0.000
68	1	68	LEU	0	-0.011	-0.008	20.556	-0.010	-0.010	0.000	0.000	0.000	0.000
69	1	69	GLU	-1	-0.832	-0.925	22.131	0.095	0.095	0.000	0.000	0.000	0.000
70	1	70	LEU	0	0.030	-0.006	23.306	-0.008	-0.008	0.000	0.000	0.000	0.000
71	1	71	MET	0	-0.081	-0.030	21.133	-0.018	-0.018	0.000	0.000	0.000	0.000
72	1	72	GLU	-1	-0.997	-0.987	24.442	0.088	0.088	0.000	0.000	0.000	0.000
73	1	73	GLH	0	-0.153	-0.089	27.461	-0.003	-0.003	0.000	0.000	0.000	0.000
74	1	74	LEU	0	0.033	0.018	26.745	-0.001	-0.001	0.000	0.000	0.000	0.000
75	1	75	PRO	0	-0.029	-0.014	28.986	-0.003	-0.003	0.000	0.000	0.000	0.000
76	1	76	ALA	0	0.047	0.018	27.939	0.007	0.007	0.000	0.000	0.000	0.000
77	1	77	GLU	-1	-0.994	-0.987	29.609	0.022	0.022	0.000	0.000	0.000	0.000
78	1	78	GLU	-1	-0.819	-0.909	27.975	0.073	0.073	0.000	0.000	0.000	0.000
79	1	79	ARG	1	0.864	0.926	25.026	-0.082	-0.082	0.000	0.000	0.000	0.000
80	1	80	GLU	-1	-0.917	-0.954	24.795	0.005	0.005	0.000	0.000	0.000	0.000
81	1	81	ALA	0	-0.041	-0.025	26.745	-0.010	-0.010	0.000	0.000	0.000	0.000
82	1	82	LEU	0	0.024	0.010	22.547	0.001	0.001	0.000	0.000	0.000	0.000
83	1	83	LYS	1	0.906	0.964	20.664	0.035	0.035	0.000	0.000	0.000	0.000
84	1	84	PRO	0	-0.062	-0.029	21.271	-0.016	-0.016	0.000	0.000	0.000	0.000
85	1	85	GLU	-1	-0.940	-0.976	21.536	0.035	0.035	0.000	0.000	0.000	0.000
86	1	86	LEU	0	0.011	0.010	15.173	0.003	0.003	0.000	0.000	0.000	0.000
87	1	87	GLU	-1	-0.809	-0.891	16.807	-0.110	-0.110	0.000	0.000	0.000	0.000
88	1	88	GLU	-1	-0.927	-0.958	18.658	-0.126	-0.126	0.000	0.000	0.000	0.000
89	1	89	ALA	0	0.040	0.014	15.313	-0.011	-0.011	0.000	0.000	0.000	0.000
90	1	90	ALA	0	-0.002	0.007	13.229	-0.035	-0.035	0.000	0.000	0.000	0.000
91	1	91	LYS	1	0.850	0.899	13.286	0.057	0.057	0.000	0.000	0.000	0.000
92	1	92	LYS	1	0.893	0.943	15.386	0.071	0.071	0.000	0.000	0.000	0.000
93	1	93	LEU	0	-0.060	-0.012	7.650	-0.018	-0.018	0.000	0.000	0.000	0.000
94	1	94	ASP	-1	-0.837	-0.910	10.657	-0.827	-0.827	0.000	0.000	0.000	0.000
95	1	95	GLU	-1	-0.866	-0.915	11.624	-0.363	-0.363	0.000	0.000	0.000	0.000
96	1	96	LEU	0	0.029	0.018	10.889	-0.018	-0.018	0.000	0.000	0.000	0.000
97	1	97	TYR	0	-0.034	-0.048	5.316	-0.180	-0.180	0.000	0.000	0.000	0.000
98	1	98	HIS	1	0.832	0.895	9.586	0.729	0.729	0.000	0.000	0.000	0.000
99	1	99	GLN	0	-0.087	-0.059	12.177	0.065	0.065	0.000	0.000	0.000	0.000
100	1	100	THR	0	-0.121	-0.040	9.932	0.042	0.042	0.000	0.000	0.000	0.000
101	1	101	LEU	0	-0.045	-0.023	8.644	0.055	0.055	0.000	0.000	0.000	0.000
102	1	102	LEU	0	-0.001	-0.007	12.424	0.043	0.043	0.000	0.000	0.000	0.000
103	1	103	ASN	0	0.009	0.011	15.568	0.013	0.013	0.000	0.000	0.000	0.000
104	1	104	PHE	0	-0.039	-0.012	16.618	0.004	0.004	0.000	0.000	0.000	0.000
105	1	105	PRO	0	-0.071	-0.048	19.395	0.016	0.016	0.000	0.000	0.000	0.000
106	1	106	HIS	0	0.087	0.012	22.208	-0.020	-0.020	0.000	0.000	0.000	0.000
107	1	107	ALA	0	-0.041	0.022	19.914	0.004	0.004	0.000	0.000	0.000	0.000
108	1	108	GLU	-1	-0.803	-0.900	21.936	-0.123	-0.123	0.000	0.000	0.000	0.000
109	1	109	LYS	1	0.766	0.882	24.018	0.103	0.103	0.000	0.000	0.000	0.000
110	1	110	ASN	0	0.025	0.010	26.268	-0.019	-0.019	0.000	0.000	0.000	0.000
111	1	111	ALA	0	0.003	-0.002	26.526	0.001	0.001	0.000	0.000	0.000	0.000
112	1	112	ILE	0	0.009	0.017	28.528	0.006	0.006	0.000	0.000	0.000	0.000
113	1	113	LEU	0	0.014	0.009	26.841	-0.003	-0.003	0.000	0.000	0.000	0.000
114	1	114	THR	0	-0.057	-0.034	30.264	0.011	0.011	0.000	0.000	0.000	0.000
115	1	115	ILE	0	0.006	0.006	31.112	-0.006	-0.006	0.000	0.000	0.000	0.000
116	1	116	GLN	0	0.003	0.003	33.435	0.011	0.011	0.000	0.000	0.000	0.000
117	1	117	PRO	0	0.042	0.031	34.588	-0.007	-0.007	0.000	0.000	0.000	0.000
118	1	118	GLY	0	0.012	0.005	35.096	0.002	0.002	0.000	0.000	0.000	0.000
119	1	119	ALA	0	-0.039	-0.024	35.908	0.004	0.004	0.000	0.000	0.000	0.000
120	1	120	GLY	0	0.065	0.000	36.525	-0.005	-0.005	0.000	0.000	0.000	0.000
121	1	121	GLY	0	-0.043	-0.007	38.765	0.002	0.002	0.000	0.000	0.000	0.000
122	1	122	THR	0	0.051	-0.006	40.914	-0.003	-0.003	0.000	0.000	0.000	0.000
123	1	123	GLU	-1	-0.782	-0.852	36.423	-0.104	-0.104	0.000	0.000	0.000	0.000
124	1	124	ALA	0	-0.026	-0.019	36.313	-0.006	-0.006	0.000	0.000	0.000	0.000
125	1	125	CYS	0	0.011	0.027	36.624	-0.005	-0.005	0.000	0.000	0.000	0.000
126	1	126	ASP	-1	-0.831	-0.907	38.059	-0.102	-0.102	0.000	0.000	0.000	0.000
127	1	127	TRP	0	-0.029	-0.032	27.958	-0.006	-0.006	0.000	0.000	0.000	0.000
128	1	128	ALA	0	0.046	0.020	33.058	-0.008	-0.008	0.000	0.000	0.000	0.000
129	1	129	GLU	-1	-0.820	-0.892	33.967	-0.098	-0.098	0.000	0.000	0.000	0.000
130	1	130	MET	0	-0.063	-0.031	32.054	-0.007	-0.007	0.000	0.000	0.000	0.000
131	1	131	LEU	0	0.031	0.026	27.693	-0.008	-0.008	0.000	0.000	0.000	0.000
132	1	132	LEU	0	-0.015	0.000	30.042	-0.008	-0.008	0.000	0.000	0.000	0.000
133	1	133	ARG	1	0.855	0.916	32.239	0.107	0.107	0.000	0.000	0.000	0.000
134	1	134	MET	0	-0.030	0.030	25.183	-0.006	-0.006	0.000	0.000	0.000	0.000
135	1	135	TYR	0	-0.014	-0.065	24.026	-0.002	-0.002	0.000	0.000	0.000	0.000
136	1	136	THR	0	-0.048	-0.025	28.367	0.001	0.001	0.000	0.000	0.000	0.000
137	1	137	ARG	1	0.784	0.848	29.595	0.152	0.152	0.000	0.000	0.000	0.000
138	1	138	PHE	0	-0.024	-0.024	21.388	-0.004	-0.004	0.000	0.000	0.000	0.000
139	1	139	ALA	0	-0.007	-0.006	26.142	-0.006	-0.006	0.000	0.000	0.000	0.000
140	1	140	GLU	-1	-0.876	-0.921	28.047	-0.131	-0.131	0.000	0.000	0.000	0.000
141	1	141	ARG	1	0.796	0.899	24.469	0.213	0.213	0.000	0.000	0.000	0.000
142	1	142	GLN	0	-0.009	-0.003	20.781	-0.013	-0.013	0.000	0.000	0.000	0.000
143	1	143	GLY	0	-0.052	-0.004	25.729	0.001	0.001	0.000	0.000	0.000	0.000
144	1	144	PHE	0	-0.018	-0.012	23.445	0.004	0.004	0.000	0.000	0.000	0.000
145	1	145	GLN	0	-0.024	-0.009	29.482	0.001	0.001	0.000	0.000	0.000	0.000
146	1	146	VAL	0	0.024	0.008	31.532	-0.004	-0.004	0.000	0.000	0.000	0.000
147	1	147	GLU	-1	-0.850	-0.911	33.968	-0.081	-0.081	0.000	0.000	0.000	0.000
148	1	148	VAL	0	0.010	-0.008	36.546	-0.002	-0.002	0.000	0.000	0.000	0.000
149	1	149	VAL	0	-0.011	0.007	36.648	0.006	0.006	0.000	0.000	0.000	0.000
150	1	150	ASP	-1	-0.870	-0.950	39.023	-0.065	-0.065	0.000	0.000	0.000	0.000
151	1	151	LEU	0	0.006	-0.008	38.803	-0.006	-0.006	0.000	0.000	0.000	0.000
152	1	152	THR	0	-0.020	0.012	41.254	0.005	0.005	0.000	0.000	0.000	0.000
153	1	153	PRO	0	0.009	0.008	42.334	-0.003	-0.003	0.000	0.000	0.000	0.000
154	1	154	GLY	0	0.054	0.023	43.620	0.002	0.002	0.000	0.000	0.000	0.000
155	1	155	PRO	0	-0.088	-0.040	44.354	0.002	0.002	0.000	0.000	0.000	0.000
156	1	156	GLU	-1	-0.910	-0.933	46.276	-0.060	-0.060	0.000	0.000	0.000	0.000
157	1	157	ALA	0	-0.028	-0.029	43.281	0.000	0.000	0.000	0.000	0.000	0.000
158	1	158	GLY	0	0.018	0.027	40.377	-0.001	-0.001	0.000	0.000	0.000	0.000
159	1	159	ILE	0	-0.048	-0.016	36.041	0.004	0.004	0.000	0.000	0.000	0.000
160	1	160	ASP	-1	-0.808	-0.940	39.705	-0.075	-0.075	0.000	0.000	0.000	0.000
161	1	161	TYR	0	-0.083	-0.051	38.212	-0.001	-0.001	0.000	0.000	0.000	0.000
162	1	162	ALA	0	-0.007	0.009	35.982	0.002	0.002	0.000	0.000	0.000	0.000
163	1	163	GLN	0	-0.043	-0.028	34.901	0.001	0.001	0.000	0.000	0.000	0.000
164	1	164	ILE	0	-0.012	-0.002	30.607	0.006	0.006	0.000	0.000	0.000	0.000
165	1	165	LEU	0	-0.001	0.008	32.147	-0.003	-0.003	0.000	0.000	0.000	0.000
166	1	166	VAL	0	-0.017	-0.009	27.630	0.002	0.002	0.000	0.000	0.000	0.000
167	1	167	LYS	1	0.811	0.878	29.445	0.087	0.087	0.000	0.000	0.000	0.000
168	1	168	GLY	0	0.071	0.024	27.732	0.001	0.001	0.000	0.000	0.000	0.000
169	1	169	GLU	-1	-0.914	-0.940	21.630	-0.216	-0.216	0.000	0.000	0.000	0.000
170	1	170	ASN	0	-0.015	-0.041	20.698	-0.009	-0.009	0.000	0.000	0.000	0.000
171	1	171	ALA	0	0.003	0.036	22.129	-0.019	-0.019	0.000	0.000	0.000	0.000
172	1	172	TYR	0	-0.047	-0.032	23.337	-0.016	-0.016	0.000	0.000	0.000	0.000
173	1	173	GLY	0	0.048	0.009	20.281	-0.010	-0.010	0.000	0.000	0.000	0.000
174	1	174	LEU	0	0.021	0.023	17.518	-0.027	-0.027	0.000	0.000	0.000	0.000
175	1	175	LEU	0	0.056	0.019	19.732	-0.016	-0.016	0.000	0.000	0.000	0.000
176	1	176	SER	0	-0.019	-0.011	19.756	0.004	0.004	0.000	0.000	0.000	0.000
177	1	177	PRO	0	-0.130	-0.060	17.191	0.019	0.019	0.000	0.000	0.000	0.000
178	1	178	GLU	-1	-0.705	-0.799	19.415	-0.293	-0.293	0.000	0.000	0.000	0.000
179	1	179	ALA	0	-0.014	0.017	22.305	0.015	0.015	0.000	0.000	0.000	0.000
180	1	180	GLY	0	0.008	-0.008	23.303	-0.010	-0.010	0.000	0.000	0.000	0.000
181	1	181	VAL	0	-0.018	-0.006	25.399	0.007	0.007	0.000	0.000	0.000	0.000
182	1	182	HIS	0	0.047	0.032	23.698	-0.014	-0.014	0.000	0.000	0.000	0.000
183	1	183	ARG	1	0.884	0.945	26.432	0.151	0.151	0.000	0.000	0.000	0.000
184	1	184	LEU	0	0.007	0.024	27.891	-0.013	-0.013	0.000	0.000	0.000	0.000
185	1	185	VAL	0	-0.025	-0.027	29.868	0.008	0.008	0.000	0.000	0.000	0.000
186	1	186	ARG	1	0.849	0.896	31.721	0.098	0.098	0.000	0.000	0.000	0.000
187	1	187	PRO	0	-0.003	0.018	34.541	0.003	0.003	0.000	0.000	0.000	0.000
188	1	188	SER	0	0.023	0.018	38.287	-0.002	-0.002	0.000	0.000	0.000	0.000
189	1	189	PRO	0	0.006	0.013	39.267	0.003	0.003	0.000	0.000	0.000	0.000
190	1	190	PHE	0	0.007	-0.015	40.498	0.003	0.003	0.000	0.000	0.000	0.000
191	1	191	ASP	-1	-0.828	-0.874	43.333	-0.063	-0.063	0.000	0.000	0.000	0.000
192	1	192	ALA	0	0.041	0.016	44.637	-0.001	-0.001	0.000	0.000	0.000	0.000
193	1	193	SER	0	-0.066	-0.018	45.491	0.000	0.000	0.000	0.000	0.000	0.000
194	1	194	GLY	0	0.066	0.042	42.474	-0.002	-0.002	0.000	0.000	0.000	0.000
195	1	195	ARG	1	0.849	0.908	40.103	0.070	0.070	0.000	0.000	0.000	0.000
196	1	196	ARG	1	0.799	0.848	31.239	0.108	0.108	0.000	0.000	0.000	0.000
197	1	197	HIS	0	-0.081	-0.070	36.888	0.002	0.002	0.000	0.000	0.000	0.000
198	1	198	THR	0	-0.080	-0.053	32.188	-0.006	-0.006	0.000	0.000	0.000	0.000
199	1	199	SER	0	-0.012	-0.025	33.293	0.008	0.008	0.000	0.000	0.000	0.000
200	1	200	PHE	0	-0.028	-0.034	30.085	-0.009	-0.009	0.000	0.000	0.000	0.000
201	1	201	ALA	0	0.073	0.046	31.182	0.007	0.007	0.000	0.000	0.000	0.000
202	1	202	GLY	0	-0.029	0.000	29.703	-0.008	-0.008	0.000	0.000	0.000	0.000
203	1	203	VAL	0	-0.016	-0.014	27.080	0.006	0.006	0.000	0.000	0.000	0.000
204	1	204	GLU	-1	-0.867	-0.939	27.598	-0.137	-0.137	0.000	0.000	0.000	0.000
205	1	205	VAL	0	-0.025	-0.013	25.268	0.001	0.001	0.000	0.000	0.000	0.000
206	1	206	ILE	0	-0.019	0.007	26.659	-0.002	-0.002	0.000	0.000	0.000	0.000
207	1	207	PRO	0	-0.004	-0.011	26.740	-0.003	-0.003	0.000	0.000	0.000	0.000
208	1	208	GLU	-1	-0.854	-0.933	28.609	-0.088	-0.088	0.000	0.000	0.000	0.000
209	1	209	VAL	0	-0.063	-0.046	29.843	-0.003	-0.003	0.000	0.000	0.000	0.000
210	1	210	ASP	-1	-0.761	-0.894	31.827	-0.083	-0.083	0.000	0.000	0.000	0.000
211	1	211	GLU	-1	-0.848	-0.889	34.436	-0.058	-0.058	0.000	0.000	0.000	0.000
212	1	212	GLU	-1	-0.973	-0.993	37.012	-0.052	-0.052	0.000	0.000	0.000	0.000
213	1	213	VAL	0	-0.078	-0.051	32.842	0.003	0.003	0.000	0.000	0.000	0.000
214	1	214	GLU	-1	-0.842	-0.907	35.845	-0.071	-0.071	0.000	0.000	0.000	0.000
215	1	215	VAL	0	-0.002	0.001	37.672	0.003	0.003	0.000	0.000	0.000	0.000
216	1	216	VAL	0	0.029	0.006	40.804	-0.001	-0.001	0.000	0.000	0.000	0.000
217	1	217	LEU	0	-0.015	-0.012	43.069	0.001	0.001	0.000	0.000	0.000	0.000
218	1	218	LYS	1	0.920	0.947	46.348	0.035	0.035	0.000	0.000	0.000	0.000
219	1	219	PRO	0	0.023	0.022	49.849	-0.001	-0.001	0.000	0.000	0.000	0.000
220	1	220	GLU	-1	-0.873	-0.951	51.856	-0.032	-0.032	0.000	0.000	0.000	0.000
221	1	221	GLU	-1	-0.913	-0.944	48.137	-0.035	-0.035	0.000	0.000	0.000	0.000
222	1	222	LEU	0	-0.067	-0.039	46.494	-0.002	-0.002	0.000	0.000	0.000	0.000
223	1	223	ARG	1	0.854	0.911	49.650	0.044	0.044	0.000	0.000	0.000	0.000
224	1	224	ILE	0	-0.011	0.000	49.964	-0.002	-0.002	0.000	0.000	0.000	0.000
225	1	225	ASP	-1	-0.758	-0.841	51.055	-0.042	-0.042	0.000	0.000	0.000	0.000
226	1	226	VAL	0	-0.023	-0.029	51.448	-0.002	-0.002	0.000	0.000	0.000	0.000
227	1	227	MET	0	-0.016	0.000	49.636	0.001	0.001	0.000	0.000	0.000	0.000
228	1	228	ARG	1	0.966	1.002	52.382	0.040	0.040	0.000	0.000	0.000	0.000
229	1	229	ALA	0	0.016	0.010	50.362	0.001	0.001	0.000	0.000	0.000	0.000
230	1	230	SER	0	0.036	-0.006	51.943	0.002	0.002	0.000	0.000	0.000	0.000
231	1	231	GLY	0	-0.019	0.018	54.991	-0.001	-0.001	0.000	0.000	0.000	0.000
232	1	232	PRO	0	0.022	-0.010	56.062	0.002	0.002	0.000	0.000	0.000	0.000
233	1	233	GLY	0	0.015	0.047	59.125	0.001	0.001	0.000	0.000	0.000	0.000
234	1	234	GLY	0	-0.026	-0.033	61.670	0.001	0.001	0.000	0.000	0.000	0.000
235	1	235	GLN	0	-0.021	-0.022	59.006	-0.002	-0.002	0.000	0.000	0.000	0.000
236	1	236	GLY	0	0.012	0.020	61.855	0.001	0.001	0.000	0.000	0.000	0.000
237	1	237	VAL	0	0.010	-0.007	59.901	0.000	0.000	0.000	0.000	0.000	0.000
238	1	238	ASN	0	-0.001	-0.008	57.126	0.000	0.000	0.000	0.000	0.000	0.000
239	1	239	THR	0	0.039	0.029	58.448	0.000	0.000	0.000	0.000	0.000	0.000
240	1	240	THR	0	-0.091	-0.061	57.631	0.001	0.001	0.000	0.000	0.000	0.000
241	1	241	ASP	-1	-0.842	-0.920	53.411	-0.047	-0.047	0.000	0.000	0.000	0.000
242	1	242	SER	0	-0.133	-0.110	50.481	0.000	0.000	0.000	0.000	0.000	0.000
243	1	243	ALA	0	0.079	0.070	48.118	-0.001	-0.001	0.000	0.000	0.000	0.000
244	1	244	VAL	0	-0.038	-0.020	47.027	0.003	0.003	0.000	0.000	0.000	0.000
245	1	245	ARG	1	0.838	0.890	46.459	0.047	0.047	0.000	0.000	0.000	0.000
246	1	246	VAL	0	-0.002	0.003	45.103	0.003	0.003	0.000	0.000	0.000	0.000
247	1	247	VAL	0	-0.008	-0.007	45.393	-0.002	-0.002	0.000	0.000	0.000	0.000
248	1	248	HIS	0	0.034	-0.005	43.477	0.003	0.003	0.000	0.000	0.000	0.000
249	1	249	LEU	0	0.004	0.005	45.473	-0.001	-0.001	0.000	0.000	0.000	0.000
250	1	250	PRO	0	0.011	0.025	45.211	0.000	0.000	0.000	0.000	0.000	0.000
251	1	251	THR	0	0.003	0.001	41.086	0.000	0.000	0.000	0.000	0.000	0.000
252	1	252	GLY	0	-0.011	0.008	43.518	-0.001	-0.001	0.000	0.000	0.000	0.000
253	1	253	ILE	0	-0.035	-0.015	38.178	-0.002	-0.002	0.000	0.000	0.000	0.000
254	1	254	THR	0	-0.052	-0.026	41.781	0.003	0.003	0.000	0.000	0.000	0.000
255	1	255	VAL	0	0.026	0.009	39.722	-0.004	-0.004	0.000	0.000	0.000	0.000
256	1	256	THR	0	-0.004	0.000	42.384	0.005	0.005	0.000	0.000	0.000	0.000
257	1	257	CYS	0	-0.031	0.015	41.824	-0.003	-0.003	0.000	0.000	0.000	0.000
258	1	258	GLN	0	-0.044	-0.043	43.922	0.005	0.005	0.000	0.000	0.000	0.000
259	1	259	THR	0	0.037	0.019	40.818	0.000	0.000	0.000	0.000	0.000	0.000
260	1	260	THR	0	-0.043	-0.033	43.473	0.001	0.001	0.000	0.000	0.000	0.000
261	1	261	ARG	1	1.032	1.028	46.382	0.046	0.046	0.000	0.000	0.000	0.000
262	1	262	SER	0	0.012	0.012	48.315	0.002	0.002	0.000	0.000	0.000	0.000
263	1	263	GLN	0	0.101	0.061	49.080	-0.001	-0.001	0.000	0.000	0.000	0.000
264	1	264	ILE	0	-0.009	-0.023	49.884	0.000	0.000	0.000	0.000	0.000	0.000
265	1	265	LYS	1	0.973	0.984	45.462	0.055	0.055	0.000	0.000	0.000	0.000
266	1	266	ASN	0	0.016	0.011	44.871	-0.004	-0.004	0.000	0.000	0.000	0.000
267	1	267	LYS	1	0.907	0.961	44.906	0.042	0.042	0.000	0.000	0.000	0.000
268	1	268	GLU	-1	-0.891	-0.940	42.601	-0.060	-0.060	0.000	0.000	0.000	0.000
269	1	269	LEU	0	0.062	0.029	38.200	-0.001	-0.001	0.000	0.000	0.000	0.000
270	1	270	ALA	0	-0.011	-0.009	40.505	-0.002	-0.002	0.000	0.000	0.000	0.000
271	1	271	LEU	0	-0.016	-0.022	41.690	-0.001	-0.001	0.000	0.000	0.000	0.000
272	1	272	LYS	1	0.857	0.929	37.305	0.066	0.066	0.000	0.000	0.000	0.000
273	1	273	ILE	0	0.004	-0.002	35.932	-0.003	-0.003	0.000	0.000	0.000	0.000
274	1	274	LEU	0	-0.042	-0.024	37.039	-0.001	-0.001	0.000	0.000	0.000	0.000
275	1	275	LYS	1	0.832	0.918	38.611	0.058	0.058	0.000	0.000	0.000	0.000
276	1	276	ALA	0	0.103	0.052	33.374	0.001	0.001	0.000	0.000	0.000	0.000
277	1	277	ARG	1	0.875	0.943	33.606	0.075	0.075	0.000	0.000	0.000	0.000
278	1	278	LEU	0	-0.044	-0.003	35.162	0.000	0.000	0.000	0.000	0.000	0.000
279	1	279	TYR	0	0.022	0.022	29.911	-0.001	-0.001	0.000	0.000	0.000	0.000
280	1	280	GLU	-1	-0.835	-0.890	28.807	-0.107	-0.107	0.000	0.000	0.000	0.000
281	1	281	LEU	0	-0.043	-0.037	31.836	0.000	0.000	0.000	0.000	0.000	0.000
282	1	282	GLU	-1	-0.894	-0.956	34.257	-0.047	-0.047	0.000	0.000	0.000	0.000
283	1	283	ARG	1	0.840	0.926	24.735	0.119	0.119	0.000	0.000	0.000	0.000
284	1	284	LYS	1	0.904	0.933	29.347	0.081	0.081	0.000	0.000	0.000	0.000
285	1	285	LYS	1	0.903	0.936	30.401	0.045	0.045	0.000	0.000	0.000	0.000
286	1	286	ARG	1	0.802	0.887	27.966	0.064	0.064	0.000	0.000	0.000	0.000
287	1	287	GLU	-1	-0.839	-0.915	26.345	-0.065	-0.065	0.000	0.000	0.000	0.000
288	1	288	GLU	-1	-0.890	-0.916	28.914	-0.067	-0.067	0.000	0.000	0.000	0.000
289	1	289	GLU	-1	-0.868	-0.931	31.175	-0.035	-0.035	0.000	0.000	0.000	0.000
290	1	290	LEU	0	-0.036	-0.011	26.818	0.005	0.005	0.000	0.000	0.000	0.000
291	1	291	LYS	1	0.845	0.927	27.055	0.069	0.069	0.000	0.000	0.000	0.000
292	1	292	ALA	0	0.017	0.018	29.863	0.004	0.004	0.000	0.000	0.000	0.000
293	1	293	LEU	0	-0.056	-0.032	31.015	0.005	0.005	0.000	0.000	0.000	0.000
294	1	294	ARG	1	0.885	0.947	29.126	-0.011	-0.011	0.000	0.000	0.000	0.000
295	1	295	GLY	0	0.085	0.017	28.418	-0.001	-0.001	0.000	0.000	0.000	0.000
296	1	296	GLU	-1	-0.976	-0.968	29.651	-0.013	-0.013	0.000	0.000	0.000	0.000
297	1	297	VAL	0	0.001	-0.006	28.841	-0.002	-0.002	0.000	0.000	0.000	0.000
298	1	298	ARG	1	0.881	0.944	24.049	0.079	0.079	0.000	0.000	0.000	0.000
299	1	299	PRO	0	0.014	0.017	24.076	0.002	0.002	0.000	0.000	0.000	0.000
300	1	300	ILE	0	-0.017	-0.013	19.209	-0.001	-0.001	0.000	0.000	0.000	0.000
301	1	301	GLU	-1	-0.911	-0.965	22.034	-0.095	-0.095	0.000	0.000	0.000	0.000
302	1	302	TRP	0	-0.042	-0.033	18.403	0.003	0.003	0.000	0.000	0.000	0.000
303	1	303	GLY	0	0.013	0.010	23.567	0.000	0.000	0.000	0.000	0.000	0.000
304	1	304	SER	0	-0.001	0.005	25.796	-0.001	-0.001	0.000	0.000	0.000	0.000
305	1	305	GLN	0	-0.012	-0.026	24.587	0.005	0.005	0.000	0.000	0.000	0.000
306	1	306	ILE	0	0.005	0.036	20.950	-0.002	-0.002	0.000	0.000	0.000	0.000
307	1	307	ARG	1	0.798	0.857	18.662	0.274	0.274	0.000	0.000	0.000	0.000
308	1	308	SER	0	-0.077	-0.041	22.363	0.028	0.028	0.000	0.000	0.000	0.000
309	1	309	TYR	0	0.065	0.028	23.824	-0.025	-0.025	0.000	0.000	0.000	0.000
310	1	310	VAL	0	-0.043	-0.021	25.989	0.015	0.015	0.000	0.000	0.000	0.000
311	1	311	LEU	0	0.091	0.031	28.101	-0.004	-0.004	0.000	0.000	0.000	0.000
312	1	312	ASP	-1	-0.787	-0.842	30.311	-0.115	-0.115	0.000	0.000	0.000	0.000
313	1	313	LYS	1	0.891	0.937	28.427	0.126	0.126	0.000	0.000	0.000	0.000
314	1	314	ASN	0	-0.020	-0.011	27.564	-0.002	-0.002	0.000	0.000	0.000	0.000
315	1	315	TYR	0	0.042	0.031	22.551	-0.003	-0.003	0.000	0.000	0.000	0.000
316	1	316	VAL	0	0.020	0.016	20.649	0.018	0.018	0.000	0.000	0.000	0.000
317	1	317	LYS	1	0.817	0.886	16.453	0.294	0.294	0.000	0.000	0.000	0.000
318	1	318	ASP	-1	-0.714	-0.835	16.570	-0.306	-0.306	0.000	0.000	0.000	0.000
319	1	319	HIS	0	-0.058	-0.045	17.043	-0.030	-0.030	0.000	0.000	0.000	0.000
320	1	320	ARG	1	0.748	0.883	16.450	0.306	0.306	0.000	0.000	0.000	0.000
321	1	321	THR	0	-0.004	-0.024	12.099	-0.022	-0.022	0.000	0.000	0.000	0.000
322	1	322	GLY	0	-0.013	0.006	12.294	-0.046	-0.046	0.000	0.000	0.000	0.000
323	1	323	LEU	0	-0.006	0.014	13.061	0.023	0.023	0.000	0.000	0.000	0.000
324	1	324	MET	0	-0.049	-0.029	14.432	0.063	0.063	0.000	0.000	0.000	0.000
325	1	325	ARG	1	0.763	0.834	17.182	0.314	0.314	0.000	0.000	0.000	0.000
326	1	326	HIS	0	-0.030	-0.048	19.508	0.019	0.019	0.000	0.000	0.000	0.000
327	1	327	ASP	-1	-0.736	-0.807	21.826	-0.262	-0.262	0.000	0.000	0.000	0.000
328	1	328	PRO	0	-0.018	-0.002	24.518	-0.005	-0.005	0.000	0.000	0.000	0.000
329	1	329	GLU	-1	-0.862	-0.954	25.660	-0.180	-0.180	0.000	0.000	0.000	0.000
330	1	330	ASN	0	-0.016	-0.025	24.285	0.018	0.018	0.000	0.000	0.000	0.000
331	1	331	VAL	0	-0.042	-0.003	21.472	0.000	0.000	0.000	0.000	0.000	0.000
332	1	332	LEU	0	-0.027	-0.048	24.050	0.004	0.004	0.000	0.000	0.000	0.000
333	1	333	ASP	-1	-0.816	-0.879	27.113	-0.150	-0.150	0.000	0.000	0.000	0.000
334	1	334	GLY	0	0.017	0.020	26.245	0.007	0.007	0.000	0.000	0.000	0.000
335	1	335	ASP	-1	-0.884	-0.930	21.253	-0.324	-0.324	0.000	0.000	0.000	0.000
336	1	336	LEU	0	0.032	-0.004	20.547	-0.016	-0.016	0.000	0.000	0.000	0.000
337	1	337	MET	0	0.010	0.009	16.688	-0.020	-0.020	0.000	0.000	0.000	0.000
338	1	338	ASP	-1	-0.827	-0.907	14.210	-0.508	-0.508	0.000	0.000	0.000	0.000
339	1	339	LEU	0	-0.022	-0.018	13.872	-0.060	-0.060	0.000	0.000	0.000	0.000
340	1	340	ILE	0	0.007	0.013	15.750	-0.011	-0.011	0.000	0.000	0.000	0.000
341	1	341	TRP	0	0.023	0.019	11.110	-0.030	-0.030	0.000	0.000	0.000	0.000
342	1	342	ALA	0	0.089	0.049	10.748	-0.052	-0.052	0.000	0.000	0.000	0.000
343	1	343	GLY	0	0.005	0.008	11.816	0.020	0.020	0.000	0.000	0.000	0.000
344	1	344	LEU	0	-0.036	-0.027	12.921	0.043	0.043	0.000	0.000	0.000	0.000
345	1	345	GLU	-1	-0.844	-0.906	6.713	-1.602	-1.602	0.000	0.000	0.000	0.000
346	1	346	TRP	0	-0.048	-0.022	10.102	0.113	0.113	0.000	0.000	0.000	0.000
347	1	347	LYS	1	0.906	0.935	11.717	0.324	0.324	0.000	0.000	0.000	0.000
348	1	348	ALA	0	0.015	0.017	10.671	0.059	0.059	0.000	0.000	0.000	0.000
349	1	349	GLY	0	-0.029	-0.012	9.790	0.066	0.066	0.000	0.000	0.000	0.000
350	1	350	ARG	1	0.790	0.917	10.360	0.260	0.260	0.000	0.000	0.000	0.000
351	1	351	ARG	1	0.970	1.005	13.970	0.279	0.279	0.000	0.000	0.000	0.000

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