FMO DATABASE

FMODB ID: 3Q1RL

Calculation Name: 3WSC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3WSC

Chain ID: A

ChEMBL ID:

UniProt ID: Q25C86

Base Structure: X-ray

Registration Date: 2023-06-20

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	251
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3283822.933472
FMO2-HF: Nuclear repulsion	3186753.562875
FMO2-HF: Total energy	-97069.370597
FMO2-MP2: Total energy	-97357.285955

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:25:VAL)

Summations of interaction energy for fragment #1(A:25:VAL)

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.
-11.535	-2.477	3.338	-3.698	-8.696	-0.005

Interaction energy analysis for fragmet #1(A:25:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / q_NPA : -0.014

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	27	PRO	0	0.066	0.008	3.308	-1.678	0.747	0.061	-1.093	-1.393	0.004
4	A	28	LEU	0	0.003	0.001	4.950	0.161	0.274	-0.001	-0.003	-0.108	0.000
5	A	29	ASP	-1	-0.885	-0.951	2.778	1.680	2.654	0.186	-0.427	-0.733	-0.002
6	A	30	LEU	0	0.010	0.003	2.798	-0.448	0.150	0.259	-0.136	-0.721	0.000
7	A	31	VAL	0	-0.021	-0.006	5.848	-0.039	-0.039	0.000	0.000	0.000	0.000
8	A	32	GLN	0	0.018	0.010	9.096	-0.054	-0.054	0.000	0.000	0.000	0.000
9	A	33	PRO	0	0.056	0.031	6.749	-0.033	-0.033	0.000	0.000	0.000	0.000
10	A	34	ILE	0	0.017	0.021	9.239	-0.032	-0.032	0.000	0.000	0.000	0.000
11	A	35	SER	0	-0.059	-0.035	11.519	0.000	0.000	0.000	0.000	0.000	0.000
12	A	36	ASP	-1	-0.889	-0.950	13.292	0.060	0.060	0.000	0.000	0.000	0.000
13	A	37	TYR	0	-0.014	-0.012	13.051	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	38	LYS	1	0.835	0.902	14.977	0.116	0.116	0.000	0.000	0.000	0.000
15	A	39	ILE	0	0.002	0.028	17.544	0.005	0.005	0.000	0.000	0.000	0.000
16	A	40	TYR	0	0.067	0.035	17.674	0.009	0.009	0.000	0.000	0.000	0.000
17	A	41	VAL	0	0.020	0.013	18.178	0.004	0.004	0.000	0.000	0.000	0.000
18	A	42	SER	0	-0.060	-0.056	20.714	0.005	0.005	0.000	0.000	0.000	0.000
19	A	43	GLU	-1	-0.929	-0.961	22.532	-0.027	-0.027	0.000	0.000	0.000	0.000
20	A	44	ASN	0	-0.023	-0.035	22.322	0.006	0.006	0.000	0.000	0.000	0.000
21	A	45	LEU	0	0.026	0.025	23.880	0.004	0.004	0.000	0.000	0.000	0.000
22	A	46	GLN	0	-0.048	-0.027	26.725	0.004	0.004	0.000	0.000	0.000	0.000
23	A	47	THR	0	-0.039	-0.029	28.127	0.008	0.008	0.000	0.000	0.000	0.000
24	A	48	LEU	0	0.079	0.062	28.246	0.003	0.003	0.000	0.000	0.000	0.000
25	A	49	VAL	0	-0.032	-0.001	30.586	0.003	0.003	0.000	0.000	0.000	0.000
26	A	50	ARG	1	0.827	0.918	30.498	0.043	0.043	0.000	0.000	0.000	0.000
27	A	51	ASP	-1	-0.832	-0.920	32.715	-0.048	-0.048	0.000	0.000	0.000	0.000
28	A	52	THR	0	0.045	0.000	33.490	0.000	0.000	0.000	0.000	0.000	0.000
29	A	53	ARG	1	0.900	0.971	36.082	0.041	0.041	0.000	0.000	0.000	0.000
30	A	54	GLU	-1	-0.855	-0.917	38.533	-0.033	-0.033	0.000	0.000	0.000	0.000
31	A	55	PHE	0	0.010	0.008	38.124	0.001	0.001	0.000	0.000	0.000	0.000
32	A	56	THR	0	-0.001	-0.039	39.002	0.002	0.002	0.000	0.000	0.000	0.000
33	A	57	ASN	0	-0.043	-0.028	41.529	0.001	0.001	0.000	0.000	0.000	0.000
34	A	58	ALA	0	-0.007	0.010	43.625	0.002	0.002	0.000	0.000	0.000	0.000
35	A	59	VAL	0	0.018	0.005	42.552	0.001	0.001	0.000	0.000	0.000	0.000
36	A	60	LYS	1	0.816	0.893	44.129	0.042	0.042	0.000	0.000	0.000	0.000
37	A	61	ALA	0	-0.053	-0.012	47.520	0.001	0.001	0.000	0.000	0.000	0.000
38	A	62	GLY	0	-0.022	-0.007	48.940	0.001	0.001	0.000	0.000	0.000	0.000
39	A	63	ASP	-1	-0.898	-0.941	48.080	-0.032	-0.032	0.000	0.000	0.000	0.000
40	A	64	VAL	0	0.006	-0.014	47.235	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	65	ALA	0	-0.005	-0.004	46.336	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	66	LYS	1	0.842	0.912	43.601	0.031	0.031	0.000	0.000	0.000	0.000
43	A	67	ALA	0	0.016	0.004	42.732	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	68	LYS	1	0.852	0.927	41.402	0.042	0.042	0.000	0.000	0.000	0.000
45	A	69	LYS	1	0.924	0.969	41.008	0.031	0.031	0.000	0.000	0.000	0.000
46	A	70	LEU	0	-0.007	-0.001	38.615	0.000	0.000	0.000	0.000	0.000	0.000
47	A	71	PHE	0	-0.019	0.016	36.628	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	72	ALA	0	0.094	0.040	34.259	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	73	SER	0	0.002	-0.009	32.817	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	74	THR	0	-0.044	-0.040	32.489	0.000	0.000	0.000	0.000	0.000	0.000
51	A	75	ARG	1	0.763	0.848	30.584	0.095	0.095	0.000	0.000	0.000	0.000
52	A	76	MET	0	-0.014	0.011	26.968	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	77	SER	0	-0.015	-0.026	26.386	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	78	TYR	0	-0.052	-0.064	25.354	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	79	GLU	-1	-0.726	-0.843	25.235	-0.136	-0.136	0.000	0.000	0.000	0.000
56	A	80	ARG	1	0.771	0.894	22.481	0.071	0.071	0.000	0.000	0.000	0.000
57	A	81	ILE	0	-0.106	-0.064	20.593	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	82	GLU	-1	-0.729	-0.878	21.131	-0.166	-0.166	0.000	0.000	0.000	0.000
59	A	83	PRO	0	-0.059	-0.007	16.779	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	84	ILE	0	-0.042	-0.018	16.339	-0.032	-0.032	0.000	0.000	0.000	0.000
61	A	85	ALA	0	0.118	0.055	18.879	0.010	0.010	0.000	0.000	0.000	0.000
62	A	86	GLU	-1	-0.808	-0.869	19.427	-0.295	-0.295	0.000	0.000	0.000	0.000
63	A	87	LEU	0	-0.062	-0.036	17.266	0.005	0.005	0.000	0.000	0.000	0.000
64	A	88	PHE	0	-0.067	-0.061	21.794	0.018	0.018	0.000	0.000	0.000	0.000
65	A	89	SER	0	0.078	0.055	25.331	0.010	0.010	0.000	0.000	0.000	0.000
66	A	90	ASP	-1	-0.833	-0.918	27.026	-0.125	-0.125	0.000	0.000	0.000	0.000
67	A	91	LEU	0	-0.049	-0.033	28.433	0.008	0.008	0.000	0.000	0.000	0.000
68	A	92	ASP	-1	-0.825	-0.884	26.957	-0.138	-0.138	0.000	0.000	0.000	0.000
69	A	93	ALA	0	0.040	0.038	29.095	0.005	0.005	0.000	0.000	0.000	0.000
70	A	94	SER	0	-0.112	-0.082	32.153	0.009	0.009	0.000	0.000	0.000	0.000
71	A	95	ILE	0	-0.060	-0.044	30.221	0.008	0.008	0.000	0.000	0.000	0.000
72	A	96	ASP	-1	-0.762	-0.892	30.423	-0.096	-0.096	0.000	0.000	0.000	0.000
73	A	97	SER	0	-0.005	0.041	32.624	0.000	0.000	0.000	0.000	0.000	0.000
74	A	98	ARG	1	0.849	0.888	33.109	0.118	0.118	0.000	0.000	0.000	0.000
75	A	99	ALA	0	-0.013	-0.014	36.597	0.000	0.000	0.000	0.000	0.000	0.000
76	A	100	ASP	-1	-0.871	-0.933	37.554	-0.089	-0.089	0.000	0.000	0.000	0.000
77	A	101	ASP	-1	-0.816	-0.879	34.467	-0.114	-0.114	0.000	0.000	0.000	0.000
78	A	102	HIS	0	-0.052	-0.025	37.382	0.001	0.001	0.000	0.000	0.000	0.000
79	A	103	GLU	-1	-0.940	-0.969	40.623	-0.071	-0.071	0.000	0.000	0.000	0.000
80	A	104	LYS	1	0.841	0.911	43.749	0.062	0.062	0.000	0.000	0.000	0.000
81	A	105	ALA	0	0.002	0.002	43.050	0.004	0.004	0.000	0.000	0.000	0.000
82	A	106	GLU	-1	-0.769	-0.849	43.641	-0.067	-0.067	0.000	0.000	0.000	0.000
83	A	107	LYS	1	0.849	0.920	44.823	0.053	0.053	0.000	0.000	0.000	0.000
84	A	108	ASP	-1	-0.800	-0.900	43.259	-0.067	-0.067	0.000	0.000	0.000	0.000
85	A	109	PRO	0	-0.054	-0.038	44.353	0.000	0.000	0.000	0.000	0.000	0.000
86	A	110	ALA	0	-0.018	0.009	40.592	0.001	0.001	0.000	0.000	0.000	0.000
87	A	111	PHE	0	-0.026	0.009	38.310	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	112	PHE	0	-0.043	-0.042	38.419	0.006	0.006	0.000	0.000	0.000	0.000
89	A	113	GLY	0	0.084	0.046	36.411	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	114	PHE	0	-0.010	-0.025	31.774	0.007	0.007	0.000	0.000	0.000	0.000
91	A	115	HIS	1	0.882	0.931	32.988	0.098	0.098	0.000	0.000	0.000	0.000
92	A	116	ARG	1	0.910	0.987	38.255	0.061	0.061	0.000	0.000	0.000	0.000
93	A	117	ILE	0	-0.046	-0.036	39.797	0.005	0.005	0.000	0.000	0.000	0.000
94	A	118	GLU	-1	-0.744	-0.832	38.239	-0.069	-0.069	0.000	0.000	0.000	0.000
95	A	119	TYR	0	0.034	0.027	41.281	0.004	0.004	0.000	0.000	0.000	0.000
96	A	120	GLY	0	-0.013	-0.009	43.995	0.003	0.003	0.000	0.000	0.000	0.000
97	A	121	LEU	0	0.005	0.003	42.269	0.003	0.003	0.000	0.000	0.000	0.000
98	A	122	PHE	0	-0.007	-0.017	40.962	0.003	0.003	0.000	0.000	0.000	0.000
99	A	123	ALA	0	-0.009	0.013	45.482	0.001	0.001	0.000	0.000	0.000	0.000
100	A	124	GLN	0	-0.048	-0.019	47.365	0.003	0.003	0.000	0.000	0.000	0.000
101	A	125	ASN	0	-0.063	-0.015	48.804	0.001	0.001	0.000	0.000	0.000	0.000
102	A	126	SER	0	-0.019	-0.022	49.377	0.003	0.003	0.000	0.000	0.000	0.000
103	A	127	ALA	0	0.075	0.037	48.211	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	128	LYS	1	0.940	0.961	49.221	0.034	0.034	0.000	0.000	0.000	0.000
105	A	129	GLY	0	-0.009	-0.008	50.104	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	130	LEU	0	0.018	0.017	44.875	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	131	ALA	0	0.019	0.010	45.044	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	132	PRO	0	0.040	0.018	45.287	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	133	VAL	0	0.011	0.004	41.113	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	134	ALA	0	0.006	0.002	40.920	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	135	ASP	-1	-0.872	-0.925	40.587	-0.044	-0.044	0.000	0.000	0.000	0.000
112	A	136	LYS	1	0.816	0.902	37.205	0.074	0.074	0.000	0.000	0.000	0.000
113	A	137	LEU	0	0.040	0.038	34.794	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	138	MET	0	-0.030	-0.001	35.627	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	139	ALA	0	-0.018	-0.014	35.793	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	140	ASP	-1	-0.735	-0.840	33.465	-0.079	-0.079	0.000	0.000	0.000	0.000
117	A	141	VAL	0	0.047	0.027	31.095	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	142	LEU	0	-0.076	-0.045	30.874	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	143	GLU	-1	-0.839	-0.911	31.553	-0.076	-0.076	0.000	0.000	0.000	0.000
120	A	144	LEU	0	0.016	0.026	25.763	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	145	GLN	0	-0.012	-0.013	26.800	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	146	LYS	1	0.773	0.864	26.872	0.070	0.070	0.000	0.000	0.000	0.000
123	A	147	ARG	1	0.843	0.922	25.042	0.142	0.142	0.000	0.000	0.000	0.000
124	A	148	ILE	0	0.043	0.027	21.281	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	149	ARG	1	0.950	0.981	22.094	0.051	0.051	0.000	0.000	0.000	0.000
126	A	150	GLY	0	-0.040	-0.006	23.016	0.005	0.005	0.000	0.000	0.000	0.000
127	A	151	LEU	0	0.016	0.023	20.211	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	152	THR	0	-0.015	-0.005	15.135	0.018	0.018	0.000	0.000	0.000	0.000
129	A	153	PHE	0	0.025	0.006	14.153	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	154	PRO	0	0.027	0.022	12.120	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	155	PRO	0	0.056	0.014	7.573	0.037	0.037	0.000	0.000	0.000	0.000
132	A	156	GLU	-1	-0.864	-0.948	9.752	-0.710	-0.710	0.000	0.000	0.000	0.000
133	A	157	LYS	1	0.773	0.861	10.908	0.394	0.394	0.000	0.000	0.000	0.000
134	A	158	VAL	0	-0.012	0.001	11.408	0.038	0.038	0.000	0.000	0.000	0.000
135	A	159	VAL	0	-0.011	-0.003	7.992	0.040	0.040	0.000	0.000	0.000	0.000
136	A	160	GLY	0	-0.003	-0.007	11.429	0.026	0.026	0.000	0.000	0.000	0.000
137	A	161	GLY	0	0.041	0.023	13.791	0.041	0.041	0.000	0.000	0.000	0.000
138	A	162	ALA	0	0.007	0.001	14.417	0.040	0.040	0.000	0.000	0.000	0.000
139	A	163	ALA	0	-0.034	-0.024	14.892	0.031	0.031	0.000	0.000	0.000	0.000
140	A	164	VAL	0	-0.006	0.003	16.775	0.025	0.025	0.000	0.000	0.000	0.000
141	A	165	LEU	0	0.059	0.051	19.480	0.021	0.021	0.000	0.000	0.000	0.000
142	A	166	MET	0	-0.084	-0.040	18.704	0.030	0.030	0.000	0.000	0.000	0.000
143	A	167	GLU	-1	-0.848	-0.925	21.206	-0.215	-0.215	0.000	0.000	0.000	0.000
144	A	168	GLU	-1	-0.859	-0.932	23.098	-0.193	-0.193	0.000	0.000	0.000	0.000
145	A	169	VAL	0	-0.021	0.001	24.528	0.019	0.019	0.000	0.000	0.000	0.000
146	A	170	ALA	0	-0.064	-0.035	25.282	0.015	0.015	0.000	0.000	0.000	0.000
147	A	171	ALA	0	-0.042	-0.031	26.956	0.013	0.013	0.000	0.000	0.000	0.000
148	A	172	THR	0	-0.081	-0.048	28.343	0.005	0.005	0.000	0.000	0.000	0.000
149	A	173	LYS	1	0.854	0.927	26.653	0.149	0.149	0.000	0.000	0.000	0.000
150	A	174	ILE	0	0.000	0.025	29.591	0.012	0.012	0.000	0.000	0.000	0.000
151	A	175	SER	0	-0.076	-0.044	31.996	0.006	0.006	0.000	0.000	0.000	0.000
152	A	176	GLY	0	0.002	-0.014	34.287	0.007	0.007	0.000	0.000	0.000	0.000
153	A	177	GLU	-1	-0.890	-0.938	32.114	-0.114	-0.114	0.000	0.000	0.000	0.000
154	A	178	GLU	-1	-0.835	-0.905	30.430	-0.114	-0.114	0.000	0.000	0.000	0.000
155	A	179	ASP	-1	-0.793	-0.873	33.944	-0.079	-0.079	0.000	0.000	0.000	0.000
156	A	180	ARG	1	0.836	0.895	36.672	0.082	0.082	0.000	0.000	0.000	0.000
157	A	181	TYR	0	-0.088	-0.101	39.786	0.004	0.004	0.000	0.000	0.000	0.000
158	A	182	SER	0	-0.080	-0.069	38.664	0.003	0.003	0.000	0.000	0.000	0.000
159	A	183	HIS	0	-0.050	-0.013	38.191	0.002	0.002	0.000	0.000	0.000	0.000
160	A	184	THR	0	-0.083	-0.076	35.636	0.003	0.003	0.000	0.000	0.000	0.000
161	A	185	ASP	-1	-0.708	-0.880	32.840	-0.088	-0.088	0.000	0.000	0.000	0.000
162	A	186	LEU	0	-0.038	-0.018	31.235	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	187	TRP	0	-0.048	-0.029	30.333	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	188	ASP	-1	-0.778	-0.869	28.987	-0.096	-0.096	0.000	0.000	0.000	0.000
165	A	189	PHE	0	0.016	0.011	26.856	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	190	GLN	0	-0.075	-0.057	25.431	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	191	ALA	0	-0.014	-0.003	24.795	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	192	ASN	0	0.024	-0.010	22.823	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	193	PHE	0	-0.006	-0.020	20.950	-0.016	-0.016	0.000	0.000	0.000	0.000
170	A	194	GLU	-1	-0.795	-0.881	19.949	-0.096	-0.096	0.000	0.000	0.000	0.000
171	A	195	GLY	0	-0.019	-0.002	19.242	0.001	0.001	0.000	0.000	0.000	0.000
172	A	196	ALA	0	0.006	0.001	16.384	-0.017	-0.017	0.000	0.000	0.000	0.000
173	A	197	LYS	1	0.821	0.896	15.144	0.098	0.098	0.000	0.000	0.000	0.000
174	A	198	LYS	1	0.961	0.999	15.241	0.059	0.059	0.000	0.000	0.000	0.000
175	A	199	ILE	0	-0.016	-0.010	11.138	0.012	0.012	0.000	0.000	0.000	0.000
176	A	200	VAL	0	0.000	0.000	10.754	-0.036	-0.036	0.000	0.000	0.000	0.000
177	A	201	ASP	-1	-0.884	-0.939	10.923	-0.094	-0.094	0.000	0.000	0.000	0.000
178	A	202	LEU	0	-0.072	-0.037	10.733	0.059	0.059	0.000	0.000	0.000	0.000
179	A	203	PHE	0	0.033	0.010	5.492	0.048	0.048	0.000	0.000	0.000	0.000
180	A	204	ARG	1	0.817	0.896	6.577	0.068	0.068	0.000	0.000	0.000	0.000
181	A	205	PRO	0	-0.038	-0.028	7.980	0.042	0.042	0.000	0.000	0.000	0.000
182	A	206	LEU	0	-0.021	-0.010	2.268	-0.580	-0.285	1.766	-0.374	-1.687	0.004
183	A	207	VAL	0	0.022	0.014	3.494	-0.628	0.058	0.039	-0.246	-0.480	-0.001
184	A	208	VAL	0	-0.061	-0.033	4.991	-0.095	-0.056	-0.001	0.000	-0.038	0.000
185	A	209	LYS	1	0.849	0.945	3.361	-3.291	-2.803	0.015	-0.102	-0.400	0.001
186	A	210	ASP	-1	-0.878	-0.936	4.769	0.511	0.653	-0.001	-0.006	-0.134	0.000
187	A	211	ASN	0	-0.061	-0.036	5.788	-0.038	-0.038	0.000	0.000	0.000	0.000
188	A	212	ARG	1	0.971	0.996	8.292	-0.115	-0.115	0.000	0.000	0.000	0.000
189	A	213	ALA	0	0.010	-0.002	10.966	-0.010	-0.010	0.000	0.000	0.000	0.000
190	A	214	PHE	0	-0.006	-0.009	8.442	0.010	0.010	0.000	0.000	0.000	0.000
191	A	215	ALA	0	0.047	0.022	9.282	0.003	0.003	0.000	0.000	0.000	0.000
192	A	216	ASP	-1	-0.807	-0.901	11.057	-0.029	-0.029	0.000	0.000	0.000	0.000
193	A	217	LYS	1	0.768	0.874	14.332	0.301	0.301	0.000	0.000	0.000	0.000
194	A	218	VAL	0	0.013	0.013	11.899	0.014	0.014	0.000	0.000	0.000	0.000
195	A	219	ASP	-1	-0.800	-0.892	14.480	-0.117	-0.117	0.000	0.000	0.000	0.000
196	A	220	ALA	0	0.019	0.017	16.496	0.014	0.014	0.000	0.000	0.000	0.000
197	A	221	ASN	0	0.006	0.011	17.814	0.001	0.001	0.000	0.000	0.000	0.000
198	A	222	PHE	0	0.067	0.017	15.663	0.010	0.010	0.000	0.000	0.000	0.000
199	A	223	ASP	-1	-0.917	-0.941	19.930	-0.076	-0.076	0.000	0.000	0.000	0.000
200	A	224	THR	0	-0.116	-0.068	22.380	0.014	0.014	0.000	0.000	0.000	0.000
201	A	225	VAL	0	0.018	0.030	22.805	0.012	0.012	0.000	0.000	0.000	0.000
202	A	226	PHE	0	0.033	0.012	20.545	0.009	0.009	0.000	0.000	0.000	0.000
203	A	227	LYS	1	0.926	0.970	25.638	0.065	0.065	0.000	0.000	0.000	0.000
204	A	228	THR	0	-0.064	-0.055	27.555	0.007	0.007	0.000	0.000	0.000	0.000
205	A	229	LEU	0	0.069	0.029	27.853	0.006	0.006	0.000	0.000	0.000	0.000
206	A	230	ALA	0	-0.043	-0.013	30.033	0.006	0.006	0.000	0.000	0.000	0.000
207	A	231	LYS	1	0.780	0.899	31.838	0.079	0.079	0.000	0.000	0.000	0.000
208	A	232	TYR	0	-0.021	-0.033	32.207	0.001	0.001	0.000	0.000	0.000	0.000
209	A	233	ARG	1	0.893	0.958	30.414	0.060	0.060	0.000	0.000	0.000	0.000
210	A	234	THR	0	-0.030	-0.033	36.376	0.001	0.001	0.000	0.000	0.000	0.000
211	A	235	ALA	0	-0.029	-0.027	39.625	0.001	0.001	0.000	0.000	0.000	0.000
212	A	236	ASP	-1	-0.898	-0.936	41.486	-0.036	-0.036	0.000	0.000	0.000	0.000
213	A	237	GLY	0	0.003	0.007	37.452	0.001	0.001	0.000	0.000	0.000	0.000
214	A	238	GLY	0	-0.007	0.014	36.043	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	239	PHE	0	-0.002	-0.012	30.402	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	240	GLU	-1	-0.937	-0.973	36.613	-0.054	-0.054	0.000	0.000	0.000	0.000
217	A	241	LEU	0	0.000	0.004	37.564	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	242	TYR	0	0.036	-0.006	33.200	0.001	0.001	0.000	0.000	0.000	0.000
219	A	243	GLY	0	-0.013	-0.005	37.872	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	244	LYS	1	0.877	0.945	40.068	0.050	0.050	0.000	0.000	0.000	0.000
221	A	245	LEU	0	-0.009	0.021	33.812	0.001	0.001	0.000	0.000	0.000	0.000
222	A	246	SER	0	-0.028	-0.035	38.275	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	247	GLU	-1	-0.754	-0.883	37.614	-0.086	-0.086	0.000	0.000	0.000	0.000
224	A	248	ARG	1	0.965	0.973	36.582	0.063	0.063	0.000	0.000	0.000	0.000
225	A	249	ASP	-1	-0.791	-0.855	34.784	-0.077	-0.077	0.000	0.000	0.000	0.000
226	A	250	ARG	1	0.889	0.961	32.991	0.077	0.077	0.000	0.000	0.000	0.000
227	A	251	LYS	1	0.851	0.913	31.839	0.080	0.080	0.000	0.000	0.000	0.000
228	A	252	VAL	0	-0.064	-0.030	30.549	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	253	LEU	0	-0.030	-0.010	27.589	-0.007	-0.007	0.000	0.000	0.000	0.000
230	A	254	ALA	0	0.069	0.030	27.105	-0.009	-0.009	0.000	0.000	0.000	0.000
231	A	255	GLY	0	0.032	0.026	26.093	-0.012	-0.012	0.000	0.000	0.000	0.000
232	A	256	ARG	1	0.856	0.913	24.345	0.096	0.096	0.000	0.000	0.000	0.000
233	A	257	VAL	0	0.018	0.007	22.612	-0.012	-0.012	0.000	0.000	0.000	0.000
234	A	258	ASN	0	-0.022	-0.015	21.530	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	259	THR	0	-0.036	-0.012	18.880	-0.018	-0.018	0.000	0.000	0.000	0.000
236	A	260	LEU	0	-0.020	-0.005	17.659	-0.031	-0.031	0.000	0.000	0.000	0.000
237	A	261	ALA	0	0.032	0.027	16.512	-0.044	-0.044	0.000	0.000	0.000	0.000
238	A	262	GLU	-1	-0.918	-0.964	16.300	-0.329	-0.329	0.000	0.000	0.000	0.000
239	A	263	ASP	-1	-0.812	-0.902	13.798	-0.413	-0.413	0.000	0.000	0.000	0.000
240	A	264	LEU	0	-0.009	-0.003	11.991	-0.111	-0.111	0.000	0.000	0.000	0.000
241	A	265	SER	0	0.001	0.003	11.563	-0.142	-0.142	0.000	0.000	0.000	0.000
242	A	266	LYS	1	0.937	0.976	10.369	0.474	0.474	0.000	0.000	0.000	0.000
243	A	267	MET	0	-0.044	-0.034	7.325	-0.175	-0.175	0.000	0.000	0.000	0.000
244	A	268	ARG	1	0.896	0.930	6.766	0.492	0.492	0.000	0.000	0.000	0.000
245	A	269	GLY	0	0.068	0.038	7.244	-0.338	-0.338	0.000	0.000	0.000	0.000
246	A	270	LEU	0	-0.103	-0.053	5.150	-0.322	-0.322	0.000	0.000	0.000	0.000
247	A	271	LEU	0	-0.059	-0.018	2.672	-3.187	-1.280	0.794	-0.703	-1.997	-0.004
248	A	272	GLY	0	-0.004	0.007	3.266	-2.312	-0.999	0.222	-0.603	-0.933	-0.007
249	A	273	LEU	0	-0.064	-0.029	4.593	0.550	0.628	-0.001	-0.005	-0.072	0.000
250	A	274	ASP	-1	-0.853	-0.913	7.663	-0.769	-0.769	0.000	0.000	0.000	0.000
251	A	275	LEU	0	-0.060	-0.018	8.081	0.250	0.250	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:25:VAL)