FMO DATABASE

FMODB ID: 1497Z

Calculation Name: 3CMN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CMN

Chain ID: A

ChEMBL ID:

UniProt ID: A9WCA2

Base Structure: X-ray

Registration Date: 2023-03-14

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	301
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4767431.514635
FMO2-HF: Nuclear repulsion	4644953.489497
FMO2-HF: Total energy	-122478.025138
FMO2-MP2: Total energy	-122838.345069

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:43:LEU)

Summations of interaction energy for fragment #1(A:43: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.
-22.218	-11.939	12.927	-7.749	-15.457	-0.062

Interaction energy analysis for fragmet #1(A:43:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : 0.012

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	45	ASP	-1	-0.877	-0.927	3.801	0.470	2.615	-0.026	-1.056	-1.063	0.002
4	A	46	TRP	0	0.063	-0.002	5.403	-0.188	-0.188	0.000	0.000	0.000	0.000
5	A	47	GLU	-1	-0.902	-0.946	8.424	0.409	0.409	0.000	0.000	0.000	0.000
6	A	48	GLN	0	-0.119	-0.047	10.162	-0.083	-0.083	0.000	0.000	0.000	0.000
7	A	49	ALA	0	-0.001	-0.002	9.442	-0.109	-0.109	0.000	0.000	0.000	0.000
8	A	50	ARG	1	0.896	0.919	11.495	-0.239	-0.239	0.000	0.000	0.000	0.000
9	A	51	GLN	0	-0.029	-0.015	14.225	-0.054	-0.054	0.000	0.000	0.000	0.000
10	A	52	ALA	0	-0.022	-0.010	13.743	-0.031	-0.031	0.000	0.000	0.000	0.000
11	A	53	ALA	0	0.020	0.017	15.156	-0.029	-0.029	0.000	0.000	0.000	0.000
12	A	54	LEU	0	0.000	-0.012	16.772	-0.019	-0.019	0.000	0.000	0.000	0.000
13	A	55	ARG	1	0.906	0.958	19.277	-0.153	-0.153	0.000	0.000	0.000	0.000
14	A	56	LEU	0	-0.025	0.009	17.841	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	57	SER	0	-0.036	-0.016	20.635	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	58	GLN	0	-0.045	-0.025	22.315	-0.015	-0.015	0.000	0.000	0.000	0.000
17	A	59	TRP	0	0.020	0.011	23.593	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	60	GLU	-1	-0.902	-0.952	26.240	0.081	0.081	0.000	0.000	0.000	0.000
19	A	61	GLN	0	-0.052	-0.028	29.069	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	62	ALA	0	-0.103	-0.053	29.412	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	63	PRO	0	0.028	0.034	30.906	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	64	VAL	0	0.003	-0.005	31.717	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	65	ASP	-1	-0.906	-0.945	34.257	0.022	0.022	0.000	0.000	0.000	0.000
24	A	66	ASN	0	-0.060	-0.043	38.039	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	67	ARG	1	0.962	0.982	31.325	-0.020	-0.020	0.000	0.000	0.000	0.000
26	A	68	ALA	0	-0.013	-0.013	37.621	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	69	PHE	0	0.093	0.032	40.562	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	70	ARG	1	0.870	0.937	37.141	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	71	ARG	1	0.890	0.948	34.490	0.001	0.001	0.000	0.000	0.000	0.000
30	A	72	GLU	-1	-0.928	-0.953	38.356	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	73	GLN	0	-0.042	-0.013	40.103	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	74	TYR	0	0.066	0.015	34.805	0.000	0.000	0.000	0.000	0.000	0.000
33	A	75	ALA	0	0.007	0.013	38.231	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	76	ARG	1	0.872	0.920	39.611	0.009	0.009	0.000	0.000	0.000	0.000
35	A	77	MET	0	-0.085	-0.015	39.165	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	78	VAL	0	0.034	0.006	35.849	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	79	ALA	0	-0.018	0.001	38.779	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	80	LEU	0	-0.034	-0.007	41.940	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	81	SER	0	0.001	-0.016	38.431	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	82	GLU	-1	-0.786	-0.898	37.642	-0.041	-0.041	0.000	0.000	0.000	0.000
41	A	83	PRO	0	-0.034	-0.021	39.539	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	84	LEU	0	-0.013	-0.012	42.828	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	85	ILE	0	-0.016	0.001	36.632	0.000	0.000	0.000	0.000	0.000	0.000
44	A	86	ALA	0	0.005	-0.007	40.297	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	87	ASP	-1	-1.017	-1.002	41.132	-0.035	-0.035	0.000	0.000	0.000	0.000
46	A	88	TYR	0	-0.034	-0.020	40.617	0.000	0.000	0.000	0.000	0.000	0.000
47	A	89	LEU	0	-0.048	-0.029	36.803	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	90	GLY	0	-0.014	0.014	40.962	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	91	VAL	0	-0.045	-0.011	37.391	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	92	ARG	1	0.960	0.960	39.366	0.044	0.044	0.000	0.000	0.000	0.000
51	A	93	LEU	0	0.032	0.028	33.375	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	94	PRO	0	-0.040	-0.018	32.941	0.004	0.004	0.000	0.000	0.000	0.000
53	A	95	GLU	-1	-0.936	-0.976	32.167	-0.050	-0.050	0.000	0.000	0.000	0.000
54	A	96	PRO	0	-0.031	-0.007	34.898	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	97	VAL	0	-0.018	-0.003	33.539	0.000	0.000	0.000	0.000	0.000	0.000
56	A	98	SER	0	-0.026	-0.001	35.441	0.005	0.005	0.000	0.000	0.000	0.000
57	A	99	ARG	1	0.888	0.939	31.138	0.018	0.018	0.000	0.000	0.000	0.000
58	A	100	ILE	0	0.021	0.022	32.870	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	101	PHE	0	-0.044	-0.046	29.005	0.008	0.008	0.000	0.000	0.000	0.000
60	A	102	VAL	0	0.002	0.020	31.008	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	103	PHE	0	-0.003	-0.025	24.744	0.005	0.005	0.000	0.000	0.000	0.000
62	A	104	ASP	-1	-0.736	-0.891	27.495	0.033	0.033	0.000	0.000	0.000	0.000
63	A	105	ARG	1	0.864	0.920	24.170	-0.024	-0.024	0.000	0.000	0.000	0.000
64	A	106	ARG	1	0.945	0.977	23.148	-0.088	-0.088	0.000	0.000	0.000	0.000
65	A	107	GLU	-1	-0.883	-0.952	22.649	0.021	0.021	0.000	0.000	0.000	0.000
66	A	108	TRP	0	0.015	0.021	18.341	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	109	LEU	0	-0.008	0.002	17.695	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	110	GLU	-1	-0.878	-0.919	18.486	0.095	0.095	0.000	0.000	0.000	0.000
69	A	111	ALA	0	-0.034	-0.005	19.276	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	112	ASN	0	-0.031	-0.027	17.809	-0.030	-0.030	0.000	0.000	0.000	0.000
71	A	113	ILE	0	-0.009	0.001	12.964	-0.027	-0.027	0.000	0.000	0.000	0.000
72	A	114	VAL	0	0.027	0.022	12.981	-0.028	-0.028	0.000	0.000	0.000	0.000
73	A	115	SER	0	0.055	0.025	12.973	-0.062	-0.062	0.000	0.000	0.000	0.000
74	A	116	PHE	0	0.018	0.008	10.671	-0.050	-0.050	0.000	0.000	0.000	0.000
75	A	117	SER	0	-0.009	-0.018	8.739	-0.053	-0.053	0.000	0.000	0.000	0.000
76	A	118	GLN	0	0.009	-0.020	8.451	-0.151	-0.151	0.000	0.000	0.000	0.000
77	A	119	LEU	0	-0.025	0.006	10.412	-0.063	-0.063	0.000	0.000	0.000	0.000
78	A	120	PHE	0	0.015	-0.031	4.791	-0.047	0.037	-0.001	-0.002	-0.080	0.000
79	A	121	ARG	1	0.942	0.993	5.414	0.132	0.132	0.000	0.000	0.000	0.000
80	A	122	PRO	0	0.036	0.022	7.451	-0.233	-0.233	0.000	0.000	0.000	0.000
81	A	123	ILE	0	0.000	-0.002	2.554	-0.433	-0.223	0.904	-0.208	-0.906	-0.001
82	A	124	GLU	-1	-0.881	-0.970	1.963	-9.243	-5.649	3.505	-3.340	-3.759	-0.030
83	A	125	GLU	-1	-0.945	-0.963	4.106	-1.595	-1.392	0.002	0.008	-0.213	0.000
84	A	126	MET	0	-0.068	-0.038	6.193	0.060	0.060	0.000	0.000	0.000	0.000
85	A	127	TYR	0	-0.059	-0.020	2.355	-4.132	-1.544	8.098	-2.741	-7.945	-0.034
86	A	128	GLU	-1	-0.940	-0.956	4.215	-2.405	-2.052	-0.001	-0.069	-0.283	0.000
87	A	129	LYS	1	0.891	0.951	6.694	1.322	1.322	0.000	0.000	0.000	0.000
88	A	145	SER	0	0.018	0.003	5.786	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	146	SER	0	0.138	0.068	3.873	-1.083	-0.779	0.003	-0.117	-0.191	0.000
90	A	147	LYS	1	0.982	0.982	5.170	-1.228	-1.208	-0.001	-0.007	-0.011	0.000
91	A	148	LEU	0	0.011	-0.002	8.811	-0.175	-0.175	0.000	0.000	0.000	0.000
92	A	149	LEU	0	0.030	0.049	2.711	-0.977	-0.199	0.444	-0.217	-1.006	0.001
93	A	150	GLY	0	0.053	0.032	6.579	-0.131	-0.131	0.000	0.000	0.000	0.000
94	A	151	VAL	0	-0.041	-0.030	8.245	-0.085	-0.085	0.000	0.000	0.000	0.000
95	A	152	GLN	0	-0.053	-0.043	9.192	-0.086	-0.086	0.000	0.000	0.000	0.000
96	A	153	ILE	0	0.031	0.032	5.742	-0.018	-0.018	0.000	0.000	0.000	0.000
97	A	154	GLY	0	0.027	0.008	10.178	-0.018	-0.018	0.000	0.000	0.000	0.000
98	A	155	GLY	0	0.004	-0.003	12.652	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	156	LEU	0	-0.001	-0.008	11.990	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	157	LEU	0	0.019	0.020	13.628	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	158	GLY	0	0.040	0.002	15.638	0.002	0.002	0.000	0.000	0.000	0.000
102	A	159	TYR	0	-0.034	-0.015	18.018	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	160	LEU	0	0.013	-0.001	16.062	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	161	ALA	0	0.053	0.035	19.854	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	162	GLN	0	-0.122	-0.050	21.681	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	163	ARG	1	0.788	0.887	23.271	0.030	0.030	0.000	0.000	0.000	0.000
107	A	164	VAL	0	-0.006	0.019	22.343	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	165	LEU	0	-0.029	-0.036	24.432	0.010	0.010	0.000	0.000	0.000	0.000
109	A	166	GLY	0	0.050	0.017	26.575	0.007	0.007	0.000	0.000	0.000	0.000
110	A	167	GLN	0	-0.018	0.001	25.131	0.000	0.000	0.000	0.000	0.000	0.000
111	A	168	TYR	0	0.010	0.016	23.928	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	169	ASP	-1	-0.826	-0.900	23.491	-0.058	-0.058	0.000	0.000	0.000	0.000
113	A	170	LEU	0	-0.054	-0.037	17.725	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	171	SER	0	0.052	-0.018	19.878	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	172	LEU	0	-0.019	-0.014	13.443	0.001	0.001	0.000	0.000	0.000	0.000
116	A	173	LEU	0	-0.061	-0.031	15.896	-0.015	-0.015	0.000	0.000	0.000	0.000
117	A	174	SER	0	-0.013	0.002	18.468	0.015	0.015	0.000	0.000	0.000	0.000
118	A	175	ALA	0	0.073	0.058	18.875	0.009	0.009	0.000	0.000	0.000	0.000
119	A	176	GLU	-1	-1.015	-1.025	20.886	-0.112	-0.112	0.000	0.000	0.000	0.000
120	A	177	ALA	0	0.004	-0.012	21.010	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	178	THR	0	-0.061	-0.037	22.816	0.004	0.004	0.000	0.000	0.000	0.000
122	A	179	GLY	0	0.120	0.070	26.422	0.003	0.003	0.000	0.000	0.000	0.000
123	A	180	GLY	0	0.033	0.033	29.453	0.004	0.004	0.000	0.000	0.000	0.000
124	A	181	SER	0	-0.137	-0.090	29.523	0.008	0.008	0.000	0.000	0.000	0.000
125	A	182	LEU	0	0.067	0.038	29.559	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	183	TYR	0	0.009	0.000	22.547	0.009	0.009	0.000	0.000	0.000	0.000
127	A	184	PHE	0	0.061	0.030	29.144	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	185	VAL	0	-0.027	-0.005	25.469	0.006	0.006	0.000	0.000	0.000	0.000
129	A	186	GLU	-1	-0.768	-0.879	28.881	0.000	0.000	0.000	0.000	0.000	0.000
130	A	187	PRO	0	0.022	0.021	29.855	0.000	0.000	0.000	0.000	0.000	0.000
131	A	188	ASN	0	-0.023	-0.025	25.686	0.008	0.008	0.000	0.000	0.000	0.000
132	A	189	ILE	0	-0.006	0.017	30.117	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	190	ALA	0	0.018	-0.005	32.628	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	191	ARG	1	0.869	0.932	31.125	-0.014	-0.014	0.000	0.000	0.000	0.000
135	A	192	VAL	0	-0.015	0.005	31.130	0.000	0.000	0.000	0.000	0.000	0.000
136	A	193	GLN	0	0.056	0.038	34.065	0.000	0.000	0.000	0.000	0.000	0.000
137	A	194	GLN	0	-0.017	-0.015	37.407	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	195	GLN	0	-0.037	-0.017	32.467	0.004	0.004	0.000	0.000	0.000	0.000
139	A	196	LEU	0	-0.037	-0.014	35.046	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	197	GLY	0	-0.014	0.015	38.848	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	198	LEU	0	-0.037	-0.017	38.084	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	199	SER	0	0.006	-0.002	41.804	0.003	0.003	0.000	0.000	0.000	0.000
143	A	200	ASP	-1	-0.837	-0.919	41.029	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	201	GLU	-1	-0.749	-0.887	40.806	-0.013	-0.013	0.000	0.000	0.000	0.000
145	A	202	ASP	-1	-0.789	-0.878	41.799	-0.018	-0.018	0.000	0.000	0.000	0.000
146	A	203	PHE	0	-0.005	-0.002	33.577	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	204	ARG	1	0.789	0.871	36.555	0.004	0.004	0.000	0.000	0.000	0.000
148	A	205	LEU	0	0.037	0.028	37.368	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	206	TRP	0	-0.031	-0.033	32.970	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	207	ILE	0	0.006	-0.012	32.176	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	208	THR	0	-0.017	-0.010	33.545	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	209	LEU	0	-0.019	0.003	35.095	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	210	HIS	0	0.029	0.023	29.167	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	211	GLU	-1	-0.873	-0.954	29.176	-0.053	-0.053	0.000	0.000	0.000	0.000
155	A	212	MET	0	-0.053	-0.010	31.268	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	213	THR	0	-0.054	-0.024	33.427	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	214	HIS	1	0.868	0.925	27.258	0.071	0.071	0.000	0.000	0.000	0.000
158	A	215	ALA	0	0.068	0.036	29.324	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	216	PHE	0	-0.012	-0.003	30.573	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	217	GLU	-1	-0.861	-0.956	30.175	-0.078	-0.078	0.000	0.000	0.000	0.000
161	A	218	PHE	0	-0.039	-0.033	23.655	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	219	GLU	-1	-0.887	-0.952	28.099	-0.082	-0.082	0.000	0.000	0.000	0.000
163	A	220	ALA	0	-0.046	-0.023	30.420	0.002	0.002	0.000	0.000	0.000	0.000
164	A	221	TYR	0	-0.024	-0.003	31.892	0.004	0.004	0.000	0.000	0.000	0.000
165	A	222	PRO	0	0.017	-0.007	30.541	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	223	TRP	0	-0.017	-0.006	28.822	-0.011	-0.011	0.000	0.000	0.000	0.000
167	A	224	VAL	0	0.013	0.020	26.269	-0.012	-0.012	0.000	0.000	0.000	0.000
168	A	225	ARG	1	0.865	0.939	23.420	0.100	0.100	0.000	0.000	0.000	0.000
169	A	226	THR	0	-0.021	0.008	22.992	-0.016	-0.016	0.000	0.000	0.000	0.000
170	A	227	TYR	0	0.102	0.049	23.560	-0.016	-0.016	0.000	0.000	0.000	0.000
171	A	228	PHE	0	-0.053	-0.034	18.995	-0.015	-0.015	0.000	0.000	0.000	0.000
172	A	229	ARG	0	0.066	0.017	18.754	-0.026	-0.026	0.000	0.000	0.000	0.000
173	A	230	GLU	-1	-0.921	-0.960	19.050	-0.189	-0.189	0.000	0.000	0.000	0.000
174	A	231	LEU	0	-0.075	-0.043	20.129	-0.019	-0.019	0.000	0.000	0.000	0.000
175	A	232	LEU	0	-0.037	-0.015	15.289	-0.017	-0.017	0.000	0.000	0.000	0.000
176	A	233	GLU	-1	-0.912	-0.955	15.547	-0.426	-0.426	0.000	0.000	0.000	0.000
177	A	234	GLN	0	-0.061	-0.026	16.424	-0.027	-0.027	0.000	0.000	0.000	0.000
178	A	235	ASN	0	-0.028	-0.016	12.979	0.016	0.016	0.000	0.000	0.000	0.000
179	A	236	PHE	0	0.010	-0.005	10.001	-0.026	-0.026	0.000	0.000	0.000	0.000
180	A	237	ALA	0	-0.047	0.008	13.001	-0.050	-0.050	0.000	0.000	0.000	0.000
181	A	238	LEU	0	-0.059	-0.030	12.291	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	276	THR	0	0.044	0.008	20.166	0.007	0.007	0.000	0.000	0.000	0.000
183	A	277	PRO	0	-0.032	-0.032	22.324	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	278	GLU	-1	-0.868	-0.932	21.872	-0.188	-0.188	0.000	0.000	0.000	0.000
185	A	279	GLN	0	0.049	0.028	15.687	-0.026	-0.026	0.000	0.000	0.000	0.000
186	A	280	ARG	1	0.923	0.951	20.132	0.153	0.153	0.000	0.000	0.000	0.000
187	A	281	ALA	0	0.039	0.040	22.556	0.009	0.009	0.000	0.000	0.000	0.000
188	A	282	VAL	0	0.016	0.010	18.866	0.010	0.010	0.000	0.000	0.000	0.000
189	A	283	PHE	0	-0.012	-0.014	15.880	0.012	0.012	0.000	0.000	0.000	0.000
190	A	284	ASP	-1	-0.923	-0.961	21.246	-0.115	-0.115	0.000	0.000	0.000	0.000
191	A	285	ARG	1	0.968	0.975	24.025	0.152	0.152	0.000	0.000	0.000	0.000
192	A	286	ILE	0	0.027	0.024	18.288	0.008	0.008	0.000	0.000	0.000	0.000
193	A	287	GLN	0	-0.009	-0.025	22.248	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	288	ALA	0	-0.026	-0.018	24.212	0.010	0.010	0.000	0.000	0.000	0.000
195	A	289	LEU	0	0.020	0.020	23.612	0.009	0.009	0.000	0.000	0.000	0.000
196	A	290	MET	0	0.022	0.007	22.136	0.003	0.003	0.000	0.000	0.000	0.000
197	A	291	SER	0	-0.049	-0.024	25.431	0.012	0.012	0.000	0.000	0.000	0.000
198	A	292	LEU	0	0.018	0.006	28.542	0.008	0.008	0.000	0.000	0.000	0.000
199	A	293	ILE	0	0.014	0.021	25.865	0.006	0.006	0.000	0.000	0.000	0.000
200	A	294	GLU	-1	-0.882	-0.927	27.313	-0.075	-0.075	0.000	0.000	0.000	0.000
201	A	295	GLY	0	-0.045	-0.023	30.180	0.007	0.007	0.000	0.000	0.000	0.000
202	A	296	TYR	0	0.020	-0.013	33.082	0.006	0.006	0.000	0.000	0.000	0.000
203	A	297	GLY	0	0.055	0.028	32.865	0.005	0.005	0.000	0.000	0.000	0.000
204	A	298	ASN	0	-0.045	-0.038	32.222	0.006	0.006	0.000	0.000	0.000	0.000
205	A	299	HIS	0	-0.006	0.012	35.518	0.004	0.004	0.000	0.000	0.000	0.000
206	A	300	VAL	0	0.033	0.012	36.787	0.004	0.004	0.000	0.000	0.000	0.000
207	A	301	MET	0	0.007	0.028	35.868	0.004	0.004	0.000	0.000	0.000	0.000
208	A	302	ASN	0	-0.092	-0.060	38.808	0.006	0.006	0.000	0.000	0.000	0.000
209	A	303	ALA	0	-0.011	0.000	41.768	0.003	0.003	0.000	0.000	0.000	0.000
210	A	304	VAL	0	-0.007	-0.004	41.224	0.002	0.002	0.000	0.000	0.000	0.000
211	A	305	GLY	0	0.037	-0.002	41.464	0.002	0.002	0.000	0.000	0.000	0.000
212	A	306	ARG	1	0.902	0.963	42.370	0.034	0.034	0.000	0.000	0.000	0.000
213	A	307	ARG	1	0.908	0.959	45.220	0.028	0.028	0.000	0.000	0.000	0.000
214	A	308	LEU	0	-0.048	-0.025	44.608	0.002	0.002	0.000	0.000	0.000	0.000
215	A	309	LEU	0	-0.003	0.026	40.759	0.001	0.001	0.000	0.000	0.000	0.000
216	A	310	PRO	0	0.035	0.022	45.373	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	311	SER	0	-0.067	-0.064	44.380	0.000	0.000	0.000	0.000	0.000	0.000
218	A	312	PHE	0	0.026	0.005	40.393	0.000	0.000	0.000	0.000	0.000	0.000
219	A	313	ASN	0	-0.011	-0.017	42.239	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	314	GLN	0	0.044	0.017	42.924	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	315	ILE	0	0.025	0.007	37.902	0.000	0.000	0.000	0.000	0.000	0.000
222	A	316	GLU	-1	-0.827	-0.905	37.486	-0.038	-0.038	0.000	0.000	0.000	0.000
223	A	317	GLN	0	-0.090	-0.045	38.111	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	318	GLN	0	-0.037	-0.025	38.604	0.000	0.000	0.000	0.000	0.000	0.000
225	A	319	ILE	0	-0.028	0.001	32.703	0.000	0.000	0.000	0.000	0.000	0.000
226	A	320	ALA	0	0.080	0.049	33.460	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	321	GLN	0	-0.066	-0.059	31.400	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	322	ARG	1	0.944	0.978	27.937	0.023	0.023	0.000	0.000	0.000	0.000
229	A	323	GLN	0	0.055	0.024	28.711	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	324	ARG	1	0.929	0.976	28.107	0.038	0.038	0.000	0.000	0.000	0.000
231	A	325	GLN	0	-0.025	-0.042	26.090	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	326	ARG	1	0.947	0.993	23.556	0.084	0.084	0.000	0.000	0.000	0.000
233	A	327	THR	0	0.020	0.016	23.189	-0.009	-0.009	0.000	0.000	0.000	0.000
234	A	328	MET	0	-0.049	-0.011	22.442	-0.009	-0.009	0.000	0.000	0.000	0.000
235	A	329	LEU	0	-0.002	-0.012	19.622	-0.008	-0.008	0.000	0.000	0.000	0.000
236	A	330	ASP	-1	-0.717	-0.826	18.360	-0.149	-0.149	0.000	0.000	0.000	0.000
237	A	331	GLN	0	0.025	0.027	18.086	-0.018	-0.018	0.000	0.000	0.000	0.000
238	A	332	MET	0	-0.075	-0.022	14.901	-0.026	-0.026	0.000	0.000	0.000	0.000
239	A	333	VAL	0	0.047	0.011	13.742	-0.019	-0.019	0.000	0.000	0.000	0.000
240	A	334	PHE	0	0.022	0.009	12.825	-0.040	-0.040	0.000	0.000	0.000	0.000
241	A	335	ARG	1	0.816	0.922	12.619	0.132	0.132	0.000	0.000	0.000	0.000
242	A	336	LEU	0	-0.071	-0.016	9.078	-0.019	-0.019	0.000	0.000	0.000	0.000
243	A	337	THR	0	-0.027	-0.026	8.134	-0.044	-0.044	0.000	0.000	0.000	0.000
244	A	338	GLY	0	0.034	0.031	8.819	-0.087	-0.087	0.000	0.000	0.000	0.000
245	A	339	LEU	0	-0.020	-0.005	10.166	0.018	0.018	0.000	0.000	0.000	0.000
246	A	340	ASP	-1	-0.918	-0.974	13.946	-0.173	-0.173	0.000	0.000	0.000	0.000
247	A	341	LEU	0	-0.021	0.013	15.359	0.022	0.022	0.000	0.000	0.000	0.000
248	A	342	LYS	1	0.873	0.913	18.820	0.106	0.106	0.000	0.000	0.000	0.000
249	A	343	LEU	0	0.009	0.010	21.108	0.004	0.004	0.000	0.000	0.000	0.000
250	A	344	ALA	0	-0.011	-0.017	23.710	0.005	0.005	0.000	0.000	0.000	0.000
251	A	345	GLN	0	-0.056	-0.032	27.480	0.005	0.005	0.000	0.000	0.000	0.000
252	A	346	TYR	0	0.121	0.048	29.434	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	347	GLN	0	0.010	0.044	32.055	0.000	0.000	0.000	0.000	0.000	0.000
254	A	348	GLN	0	0.002	-0.031	30.037	0.000	0.000	0.000	0.000	0.000	0.000
255	A	349	GLY	0	0.093	0.047	32.129	0.000	0.000	0.000	0.000	0.000	0.000
256	A	350	GLU	-1	-0.897	-0.958	33.048	-0.050	-0.050	0.000	0.000	0.000	0.000
257	A	351	ALA	0	-0.037	-0.028	35.848	0.002	0.002	0.000	0.000	0.000	0.000
258	A	352	PHE	0	-0.004	0.017	35.717	0.002	0.002	0.000	0.000	0.000	0.000
259	A	353	VAL	0	0.052	0.017	35.836	0.002	0.002	0.000	0.000	0.000	0.000
260	A	354	ASN	0	0.008	-0.004	38.610	0.003	0.003	0.000	0.000	0.000	0.000
261	A	355	ALA	0	-0.032	-0.005	41.083	0.003	0.003	0.000	0.000	0.000	0.000
262	A	356	VAL	0	0.018	0.003	40.030	0.003	0.003	0.000	0.000	0.000	0.000
263	A	357	VAL	0	-0.007	0.011	41.606	0.002	0.002	0.000	0.000	0.000	0.000
264	A	358	ALA	0	-0.053	-0.017	44.096	0.002	0.002	0.000	0.000	0.000	0.000
265	A	359	ALA	0	-0.069	-0.040	45.981	0.002	0.002	0.000	0.000	0.000	0.000
266	A	360	ARG	1	0.785	0.882	45.884	0.047	0.047	0.000	0.000	0.000	0.000
267	A	361	GLY	0	0.014	0.025	46.691	0.001	0.001	0.000	0.000	0.000	0.000
268	A	362	ILE	0	0.048	0.003	41.143	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	363	GLN	0	0.022	0.020	42.853	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	364	PHE	0	-0.024	0.023	43.068	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	365	ALA	0	0.051	0.002	40.252	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	366	SER	0	-0.043	-0.033	38.984	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	367	ARG	1	0.994	0.988	38.746	0.052	0.052	0.000	0.000	0.000	0.000
274	A	368	VAL	0	-0.050	-0.005	33.859	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	369	TRP	0	-0.008	-0.014	30.651	-0.007	-0.007	0.000	0.000	0.000	0.000
276	A	370	GLU	-1	-0.940	-0.965	35.278	-0.066	-0.066	0.000	0.000	0.000	0.000
277	A	371	ARG	1	0.909	0.954	33.466	0.080	0.080	0.000	0.000	0.000	0.000
278	A	372	PRO	0	0.065	0.033	28.873	0.002	0.002	0.000	0.000	0.000	0.000
279	A	373	GLU	-1	-0.927	-0.974	30.909	-0.114	-0.114	0.000	0.000	0.000	0.000
280	A	374	ASN	0	-0.015	0.009	33.377	0.001	0.001	0.000	0.000	0.000	0.000
281	A	375	LEU	0	0.007	0.017	28.671	0.004	0.004	0.000	0.000	0.000	0.000
282	A	376	PRO	0	-0.066	-0.020	32.515	0.000	0.000	0.000	0.000	0.000	0.000
283	A	377	SER	0	0.072	0.029	30.760	-0.005	-0.005	0.000	0.000	0.000	0.000
284	A	378	MET	0	0.025	-0.008	27.673	0.006	0.006	0.000	0.000	0.000	0.000
285	A	379	ASP	-1	-0.888	-0.946	30.795	-0.082	-0.082	0.000	0.000	0.000	0.000
286	A	380	GLU	-1	-0.779	-0.852	34.043	-0.078	-0.078	0.000	0.000	0.000	0.000
287	A	381	ILE	0	-0.031	-0.013	30.710	0.004	0.004	0.000	0.000	0.000	0.000
288	A	382	ARG	1	0.792	0.893	30.765	0.090	0.090	0.000	0.000	0.000	0.000
289	A	383	ASN	0	-0.040	-0.015	36.171	0.004	0.004	0.000	0.000	0.000	0.000
290	A	384	PRO	0	0.088	0.041	38.781	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	385	GLY	0	-0.012	0.007	40.014	0.000	0.000	0.000	0.000	0.000	0.000
292	A	386	GLN	0	-0.014	-0.022	37.328	0.002	0.002	0.000	0.000	0.000	0.000
293	A	387	TRP	0	0.031	0.002	36.400	0.002	0.002	0.000	0.000	0.000	0.000
294	A	388	ILE	0	-0.027	-0.011	39.682	0.000	0.000	0.000	0.000	0.000	0.000
295	A	389	VAL	0	-0.015	-0.008	43.057	0.001	0.001	0.000	0.000	0.000	0.000
296	A	390	ARG	1	0.769	0.841	34.977	0.085	0.085	0.000	0.000	0.000	0.000
297	A	391	MET	0	-0.005	0.017	39.138	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	392	ASP	-1	-0.881	-0.930	42.279	-0.049	-0.049	0.000	0.000	0.000	0.000
299	A	393	ARG	1	0.816	0.913	44.045	0.059	0.059	0.000	0.000	0.000	0.000
300	A	394	GLU	-1	-0.882	-0.936	39.488	-0.073	-0.073	0.000	0.000	0.000	0.000
301	A	395	GLY	0	-0.052	-0.016	44.063	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:43:LEU)