FMO DATABASE

FMODB ID: R5LZ8

Calculation Name: 3V10-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3V10

Chain ID: A

ChEMBL ID:

UniProt ID: Q83VG5

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	318
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4358808.757419
FMO2-HF: Nuclear repulsion	4234461.769885
FMO2-HF: Total energy	-124346.987534
FMO2-MP2: Total energy	-124708.96768

3D Structure Molmil

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:30:DAL)

Summations of interaction energy for fragment #1(A:30:DAL)

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.
-13.831	-8.855	6.529	-4.984	-6.52	-0.038

Interaction energy analysis for fragmet #1(A:30:DAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.009

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	32	ASP	-1	-0.752	-0.840	3.867	-2.232	-0.923	-0.010	-0.582	-0.717	0.001
4	A	33	TYR	0	-0.085	-0.076	5.323	0.722	0.722	0.000	0.000	0.000	0.000
5	A	34	THR	0	0.026	-0.014	9.389	0.185	0.185	0.000	0.000	0.000	0.000
6	A	35	ASN	0	-0.042	-0.026	11.981	0.140	0.140	0.000	0.000	0.000	0.000
7	A	36	GLU	-1	-0.810	-0.854	10.670	-0.406	-0.406	0.000	0.000	0.000	0.000
8	A	37	ALA	0	-0.012	0.002	13.816	0.004	0.004	0.000	0.000	0.000	0.000
9	A	38	ILE	0	-0.010	-0.004	10.922	0.026	0.026	0.000	0.000	0.000	0.000
10	A	39	PHE	0	-0.003	0.000	12.716	0.016	0.016	0.000	0.000	0.000	0.000
11	A	40	THR	0	-0.039	-0.024	17.351	0.031	0.031	0.000	0.000	0.000	0.000
12	A	41	GLN	0	-0.031	-0.020	20.645	0.024	0.024	0.000	0.000	0.000	0.000
13	A	42	PHE	0	0.027	0.009	21.063	-0.029	-0.029	0.000	0.000	0.000	0.000
14	A	43	ASP	-1	-0.831	-0.863	23.047	-0.130	-0.130	0.000	0.000	0.000	0.000
15	A	44	VAL	0	0.010	0.017	25.134	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	45	ASN	0	-0.062	-0.035	27.420	0.023	0.023	0.000	0.000	0.000	0.000
17	A	46	PRO	0	0.079	0.034	29.729	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	47	LYS	1	0.843	0.901	30.505	0.132	0.132	0.000	0.000	0.000	0.000
19	A	48	GLY	0	0.002	0.002	34.380	0.005	0.005	0.000	0.000	0.000	0.000
20	A	49	LEU	0	-0.028	-0.010	35.873	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	50	ILE	0	0.025	0.009	32.030	0.003	0.003	0.000	0.000	0.000	0.000
22	A	51	ASN	0	0.015	0.005	36.214	0.001	0.001	0.000	0.000	0.000	0.000
23	A	52	ASN	0	0.025	0.014	37.551	0.001	0.001	0.000	0.000	0.000	0.000
24	A	53	PRO	0	0.042	0.022	33.347	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	54	SER	0	-0.041	-0.025	33.738	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	55	GLN	0	0.028	0.018	34.210	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	56	PRO	0	-0.011	-0.002	28.646	0.000	0.000	0.000	0.000	0.000	0.000
28	A	57	ILE	0	-0.026	0.003	27.557	0.005	0.005	0.000	0.000	0.000	0.000
29	A	58	GLU	-1	-0.896	-0.935	26.143	-0.164	-0.164	0.000	0.000	0.000	0.000
30	A	59	PHE	0	-0.010	-0.025	22.165	0.007	0.007	0.000	0.000	0.000	0.000
31	A	60	ASN	0	-0.036	-0.019	22.489	-0.017	-0.017	0.000	0.000	0.000	0.000
32	A	61	LEU	0	0.012	0.002	16.060	0.003	0.003	0.000	0.000	0.000	0.000
33	A	62	ALA	0	0.009	0.009	18.803	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	63	PHE	0	0.017	0.008	13.046	-0.019	-0.019	0.000	0.000	0.000	0.000
35	A	64	SER	0	0.011	-0.001	15.596	0.042	0.042	0.000	0.000	0.000	0.000
36	A	65	ASP	-1	-0.722	-0.826	13.134	-0.381	-0.381	0.000	0.000	0.000	0.000
37	A	66	MET	0	-0.057	-0.022	14.153	0.051	0.051	0.000	0.000	0.000	0.000
38	A	67	ASN	0	0.026	-0.007	13.164	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	68	ASN	0	-0.005	-0.006	16.123	0.053	0.053	0.000	0.000	0.000	0.000
40	A	69	GLY	0	-0.010	0.002	19.197	0.026	0.026	0.000	0.000	0.000	0.000
41	A	70	GLN	0	-0.056	-0.028	16.929	0.031	0.031	0.000	0.000	0.000	0.000
42	A	71	LYS	1	0.821	0.891	16.064	0.227	0.227	0.000	0.000	0.000	0.000
43	A	72	VAL	0	-0.006	0.012	10.706	0.022	0.022	0.000	0.000	0.000	0.000
44	A	73	LYS	1	0.744	0.839	10.350	0.365	0.365	0.000	0.000	0.000	0.000
45	A	74	PHE	0	0.049	0.053	7.290	0.110	0.110	0.000	0.000	0.000	0.000
46	A	75	LYS	1	0.850	0.918	4.094	0.533	0.661	-0.001	-0.013	-0.113	0.000
47	A	76	PRO	0	0.029	0.020	4.971	-0.526	-0.454	-0.001	-0.010	-0.061	0.000
48	A	77	GLY	0	0.045	0.031	2.753	-0.776	0.268	0.170	-0.482	-0.732	-0.001
49	A	78	ASP	-1	-0.858	-0.921	2.284	-9.978	-7.861	6.261	-4.171	-4.207	-0.037
50	A	79	PHE	0	-0.020	-0.006	2.775	1.200	1.506	0.110	0.274	-0.690	-0.001
51	A	80	PHE	0	-0.009	-0.019	5.944	0.218	0.218	0.000	0.000	0.000	0.000
52	A	81	ASP	-1	-0.855	-0.911	9.155	-0.688	-0.688	0.000	0.000	0.000	0.000
53	A	82	LEU	0	-0.016	-0.007	11.737	0.046	0.046	0.000	0.000	0.000	0.000
54	A	83	THR	0	-0.024	-0.024	15.524	0.019	0.019	0.000	0.000	0.000	0.000
55	A	84	LEU	0	-0.024	-0.007	18.063	0.012	0.012	0.000	0.000	0.000	0.000
56	A	85	PRO	0	-0.036	-0.010	21.481	0.010	0.010	0.000	0.000	0.000	0.000
57	A	86	SER	0	0.012	-0.011	24.219	0.001	0.001	0.000	0.000	0.000	0.000
58	A	87	ASN	0	0.017	0.005	26.670	0.004	0.004	0.000	0.000	0.000	0.000
59	A	88	ASP	-1	-0.901	-0.952	29.586	-0.050	-0.050	0.000	0.000	0.000	0.000
60	A	89	GLU	-1	-0.842	-0.882	31.882	-0.045	-0.045	0.000	0.000	0.000	0.000
61	A	90	VAL	0	-0.009	-0.001	30.320	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	91	SER	0	-0.002	-0.011	26.273	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	92	LEU	0	-0.018	0.012	25.101	0.003	0.003	0.000	0.000	0.000	0.000
64	A	93	ARG	1	0.856	0.924	22.947	0.097	0.097	0.000	0.000	0.000	0.000
65	A	94	SER	0	0.049	0.018	20.824	0.006	0.006	0.000	0.000	0.000	0.000
66	A	95	LEU	0	-0.016	0.003	22.875	0.013	0.013	0.000	0.000	0.000	0.000
67	A	96	ARG	1	0.843	0.938	20.306	0.224	0.224	0.000	0.000	0.000	0.000
68	A	97	ALA	0	0.057	0.032	22.536	0.001	0.001	0.000	0.000	0.000	0.000
69	A	98	MET	0	0.006	0.003	18.575	-0.019	-0.019	0.000	0.000	0.000	0.000
70	A	99	GLY	0	0.020	0.018	16.390	0.022	0.022	0.000	0.000	0.000	0.000
71	A	100	SER	0	-0.060	-0.043	16.841	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	101	LYS	1	0.855	0.929	13.542	0.292	0.292	0.000	0.000	0.000	0.000
73	A	102	MET	0	-0.028	-0.006	16.219	0.059	0.059	0.000	0.000	0.000	0.000
74	A	103	PRO	0	0.001	0.023	15.680	-0.052	-0.052	0.000	0.000	0.000	0.000
75	A	104	VAL	0	0.017	0.005	14.281	0.036	0.036	0.000	0.000	0.000	0.000
76	A	105	LEU	0	-0.021	-0.010	15.602	-0.028	-0.028	0.000	0.000	0.000	0.000
77	A	106	ALA	0	0.042	0.027	17.175	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	107	LYS	1	0.817	0.883	19.093	0.197	0.197	0.000	0.000	0.000	0.000
79	A	108	ASP	-1	-0.758	-0.868	21.759	-0.153	-0.153	0.000	0.000	0.000	0.000
80	A	109	LYS	1	0.847	0.900	24.431	0.142	0.142	0.000	0.000	0.000	0.000
81	A	110	ASN	0	-0.084	-0.044	27.138	0.007	0.007	0.000	0.000	0.000	0.000
82	A	111	GLY	0	-0.002	0.002	27.828	0.005	0.005	0.000	0.000	0.000	0.000
83	A	112	LYS	1	0.794	0.874	21.918	0.154	0.154	0.000	0.000	0.000	0.000
84	A	113	GLU	-1	-0.833	-0.898	22.249	-0.191	-0.191	0.000	0.000	0.000	0.000
85	A	114	ILE	0	-0.027	-0.009	16.901	0.016	0.016	0.000	0.000	0.000	0.000
86	A	115	THR	0	0.027	0.002	14.242	0.001	0.001	0.000	0.000	0.000	0.000
87	A	116	LEU	0	0.031	0.025	12.652	-0.026	-0.026	0.000	0.000	0.000	0.000
88	A	117	GLY	0	0.046	0.019	10.827	-0.134	-0.134	0.000	0.000	0.000	0.000
89	A	118	GLU	-1	-0.918	-0.942	10.950	-0.336	-0.336	0.000	0.000	0.000	0.000
90	A	119	LEU	0	0.017	0.017	11.421	-0.108	-0.108	0.000	0.000	0.000	0.000
91	A	120	THR	0	0.006	-0.012	11.781	0.113	0.113	0.000	0.000	0.000	0.000
92	A	121	PHE	0	-0.018	-0.013	13.855	-0.020	-0.020	0.000	0.000	0.000	0.000
93	A	122	ASN	0	-0.024	-0.026	13.626	0.060	0.060	0.000	0.000	0.000	0.000
94	A	123	GLY	0	0.064	0.035	17.541	0.014	0.014	0.000	0.000	0.000	0.000
95	A	124	SER	0	0.007	-0.009	20.686	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	125	HIS	0	0.000	0.016	15.111	-0.031	-0.031	0.000	0.000	0.000	0.000
97	A	126	ILE	0	-0.038	-0.026	15.103	0.020	0.020	0.000	0.000	0.000	0.000
98	A	127	HIS	0	-0.006	-0.005	6.754	-0.230	-0.230	0.000	0.000	0.000	0.000
99	A	128	PHE	0	-0.013	-0.017	9.585	0.130	0.130	0.000	0.000	0.000	0.000
100	A	129	GLU	-1	-0.872	-0.934	5.026	-1.977	-1.977	0.000	0.000	0.000	0.000
101	A	130	PHE	0	-0.002	-0.015	6.359	0.484	0.484	0.000	0.000	0.000	0.000
102	A	131	MET	0	-0.007	0.000	6.975	-0.123	-0.123	0.000	0.000	0.000	0.000
103	A	132	GLU	-1	-0.865	-0.954	9.631	-0.288	-0.288	0.000	0.000	0.000	0.000
104	A	133	ASP	-1	-0.846	-0.941	10.825	-0.239	-0.239	0.000	0.000	0.000	0.000
105	A	134	VAL	0	-0.027	-0.014	7.849	0.060	0.060	0.000	0.000	0.000	0.000
106	A	135	LEU	0	-0.086	-0.043	8.905	0.048	0.048	0.000	0.000	0.000	0.000
107	A	136	GLN	0	-0.089	-0.038	12.298	0.072	0.072	0.000	0.000	0.000	0.000
108	A	137	LEU	0	-0.030	-0.004	14.645	0.030	0.030	0.000	0.000	0.000	0.000
109	A	138	GLU	-1	-0.864	-0.902	15.029	-0.165	-0.165	0.000	0.000	0.000	0.000
110	A	139	ASN	0	-0.063	-0.050	16.690	-0.014	-0.014	0.000	0.000	0.000	0.000
111	A	140	VAL	0	0.013	0.024	12.242	0.016	0.016	0.000	0.000	0.000	0.000
112	A	141	THR	0	-0.039	-0.029	15.314	0.002	0.002	0.000	0.000	0.000	0.000
113	A	142	GLY	0	0.052	0.018	16.355	-0.013	-0.013	0.000	0.000	0.000	0.000
114	A	143	THR	0	-0.069	-0.027	17.301	0.024	0.024	0.000	0.000	0.000	0.000
115	A	144	ILE	0	0.003	0.000	14.672	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	145	ASN	0	-0.030	-0.017	19.374	0.016	0.016	0.000	0.000	0.000	0.000
117	A	146	LEU	0	0.022	0.019	18.819	0.009	0.009	0.000	0.000	0.000	0.000
118	A	147	LYS	1	0.822	0.916	21.563	0.191	0.191	0.000	0.000	0.000	0.000
119	A	148	SER	0	-0.043	-0.048	23.577	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	149	VAL	0	0.032	0.021	25.544	0.009	0.009	0.000	0.000	0.000	0.000
121	A	150	TYR	0	-0.003	-0.008	27.441	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	151	ASP	-1	-0.819	-0.883	28.806	-0.084	-0.084	0.000	0.000	0.000	0.000
123	A	152	ASN	0	0.072	-0.009	31.361	0.000	0.000	0.000	0.000	0.000	0.000
124	A	153	ALA	0	-0.015	0.003	34.360	0.003	0.003	0.000	0.000	0.000	0.000
125	A	154	TYR	0	-0.067	-0.034	36.163	0.005	0.005	0.000	0.000	0.000	0.000
126	A	155	ARG	1	0.818	0.883	37.375	0.047	0.047	0.000	0.000	0.000	0.000
127	A	156	GLY	0	0.043	0.040	42.491	0.002	0.002	0.000	0.000	0.000	0.000
128	A	157	GLU	-1	-0.896	-0.956	44.805	-0.031	-0.031	0.000	0.000	0.000	0.000
129	A	158	ASP	-1	-0.946	-0.962	46.401	-0.034	-0.034	0.000	0.000	0.000	0.000
130	A	159	ASP	-1	-0.865	-0.926	44.434	-0.047	-0.047	0.000	0.000	0.000	0.000
131	A	160	LYS	1	0.802	0.897	38.266	0.048	0.048	0.000	0.000	0.000	0.000
132	A	161	ILE	0	-0.036	-0.026	37.138	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	162	ALA	0	0.008	0.015	33.252	0.002	0.002	0.000	0.000	0.000	0.000
134	A	163	GLU	-1	-0.950	-0.976	33.371	-0.075	-0.075	0.000	0.000	0.000	0.000
135	A	164	LEU	0	-0.046	-0.030	28.021	0.001	0.001	0.000	0.000	0.000	0.000
136	A	165	PRO	0	0.022	0.013	27.903	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	166	THR	0	-0.011	-0.018	22.772	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	167	ASN	0	0.042	0.009	21.316	0.011	0.011	0.000	0.000	0.000	0.000
139	A	168	LEU	0	0.005	0.009	18.198	-0.029	-0.029	0.000	0.000	0.000	0.000
140	A	169	GLY	0	0.016	0.016	17.492	-0.029	-0.029	0.000	0.000	0.000	0.000
141	A	170	LEU	0	-0.004	0.011	14.583	-0.014	-0.014	0.000	0.000	0.000	0.000
142	A	171	GLY	0	-0.001	-0.005	17.065	0.033	0.033	0.000	0.000	0.000	0.000
143	A	172	SER	0	-0.099	-0.060	16.324	0.034	0.034	0.000	0.000	0.000	0.000
144	A	173	LEU	0	-0.026	-0.008	19.073	0.016	0.016	0.000	0.000	0.000	0.000
145	A	174	ASP	-1	-0.895	-0.946	21.577	-0.138	-0.138	0.000	0.000	0.000	0.000
146	A	175	LYS	1	0.803	0.901	23.988	0.125	0.125	0.000	0.000	0.000	0.000
147	A	176	GLN	0	0.025	0.016	26.125	0.014	0.014	0.000	0.000	0.000	0.000
148	A	177	MET	0	-0.041	-0.023	28.088	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	178	ILE	0	0.026	0.016	26.630	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	179	THR	0	-0.013	-0.011	31.106	0.005	0.005	0.000	0.000	0.000	0.000
151	A	180	ILE	0	0.018	0.022	30.610	0.000	0.000	0.000	0.000	0.000	0.000
152	A	181	SER	0	0.006	0.003	34.799	0.005	0.005	0.000	0.000	0.000	0.000
153	A	182	GLN	0	-0.101	-0.078	36.365	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	183	PRO	0	-0.012	-0.005	39.192	0.002	0.002	0.000	0.000	0.000	0.000
155	A	184	GLY	0	0.033	0.027	42.709	0.000	0.000	0.000	0.000	0.000	0.000
156	A	185	THR	0	-0.068	-0.031	44.847	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	186	PRO	0	-0.008	-0.015	47.136	0.002	0.002	0.000	0.000	0.000	0.000
158	A	187	THR	0	-0.009	-0.006	50.890	0.000	0.000	0.000	0.000	0.000	0.000
159	A	188	GLY	0	-0.044	-0.025	52.066	0.002	0.002	0.000	0.000	0.000	0.000
160	A	189	VAL	0	-0.047	-0.030	49.776	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	190	GLU	-1	-0.890	-0.935	52.043	-0.027	-0.027	0.000	0.000	0.000	0.000
162	A	191	PRO	0	0.011	0.018	53.045	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	192	SER	0	-0.001	-0.003	51.919	0.000	0.000	0.000	0.000	0.000	0.000
164	A	193	PRO	0	0.011	0.000	53.964	0.001	0.001	0.000	0.000	0.000	0.000
165	A	194	ILE	0	-0.058	-0.020	53.090	0.001	0.001	0.000	0.000	0.000	0.000
166	A	195	PHE	0	0.034	0.004	55.110	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	196	TYR	0	0.000	-0.035	50.907	0.000	0.000	0.000	0.000	0.000	0.000
168	A	197	TRP	0	0.012	0.008	47.006	0.001	0.001	0.000	0.000	0.000	0.000
169	A	198	LYS	1	0.763	0.895	45.636	0.054	0.054	0.000	0.000	0.000	0.000
170	A	199	THR	0	-0.007	-0.014	42.427	0.000	0.000	0.000	0.000	0.000	0.000
171	A	200	GLY	0	0.048	0.014	40.423	0.002	0.002	0.000	0.000	0.000	0.000
172	A	201	THR	0	-0.053	-0.035	35.167	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	202	PHE	0	0.025	-0.002	30.478	0.001	0.001	0.000	0.000	0.000	0.000
174	A	203	SER	0	0.030	0.001	32.520	0.000	0.000	0.000	0.000	0.000	0.000
175	A	204	THR	0	-0.050	-0.044	28.359	-0.008	-0.008	0.000	0.000	0.000	0.000
176	A	205	GLU	-1	-0.915	-0.921	29.077	-0.073	-0.073	0.000	0.000	0.000	0.000
177	A	206	VAL	0	-0.035	-0.017	30.020	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	207	HIS	0	0.014	-0.004	24.782	0.004	0.004	0.000	0.000	0.000	0.000
179	A	208	GLY	0	0.002	-0.013	28.119	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	209	ASP	-1	-0.752	-0.839	30.583	-0.079	-0.079	0.000	0.000	0.000	0.000
181	A	210	MET	0	-0.061	-0.022	33.244	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	211	ASN	0	0.016	0.011	35.998	0.000	0.000	0.000	0.000	0.000	0.000
183	A	212	TRP	0	-0.014	-0.035	38.668	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	213	TRP	0	0.013	0.009	38.748	0.002	0.002	0.000	0.000	0.000	0.000
185	A	214	LEU	0	-0.049	-0.028	45.346	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	215	ASN	0	-0.012	-0.015	46.735	0.002	0.002	0.000	0.000	0.000	0.000
187	A	216	ILE	0	0.006	-0.005	50.639	0.001	0.001	0.000	0.000	0.000	0.000
188	A	217	ASN	0	0.030	0.012	54.316	0.001	0.001	0.000	0.000	0.000	0.000
189	A	218	SER	0	0.027	0.040	53.066	0.001	0.001	0.000	0.000	0.000	0.000
190	A	219	PRO	0	-0.042	-0.013	55.329	0.001	0.001	0.000	0.000	0.000	0.000
191	A	220	LYS	1	0.771	0.900	55.892	0.030	0.030	0.000	0.000	0.000	0.000
192	A	221	GLU	-1	-0.734	-0.871	60.666	-0.027	-0.027	0.000	0.000	0.000	0.000
193	A	222	ALA	0	-0.057	-0.049	63.214	0.000	0.000	0.000	0.000	0.000	0.000
194	A	223	VAL	0	-0.005	0.000	62.420	0.001	0.001	0.000	0.000	0.000	0.000
195	A	224	GLN	0	-0.017	-0.009	65.742	0.001	0.001	0.000	0.000	0.000	0.000
196	A	225	SER	0	-0.072	-0.048	65.620	0.001	0.001	0.000	0.000	0.000	0.000
197	A	226	ASP	-1	-0.833	-0.906	64.315	-0.024	-0.024	0.000	0.000	0.000	0.000
198	A	227	VAL	0	0.013	0.020	58.676	0.000	0.000	0.000	0.000	0.000	0.000
199	A	228	LYS	1	0.911	0.956	58.980	0.032	0.032	0.000	0.000	0.000	0.000
200	A	229	VAL	0	0.039	0.012	52.897	0.000	0.000	0.000	0.000	0.000	0.000
201	A	230	ILE	0	-0.021	-0.012	53.959	0.001	0.001	0.000	0.000	0.000	0.000
202	A	231	ASP	-1	-0.704	-0.826	47.525	-0.053	-0.053	0.000	0.000	0.000	0.000
203	A	232	THR	0	-0.051	-0.029	47.984	0.001	0.001	0.000	0.000	0.000	0.000
204	A	233	ILE	0	0.023	0.035	42.396	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	234	GLY	0	0.011	0.005	43.764	0.001	0.001	0.000	0.000	0.000	0.000
206	A	235	GLU	-1	-0.843	-0.920	41.346	-0.077	-0.077	0.000	0.000	0.000	0.000
207	A	236	GLY	0	0.021	-0.003	37.857	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	237	HIS	0	-0.037	0.000	36.970	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	238	LYS	1	0.882	0.936	38.860	0.069	0.069	0.000	0.000	0.000	0.000
210	A	239	LEU	0	0.068	0.041	40.173	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	240	VAL	0	-0.062	-0.012	37.729	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	241	ASP	-1	-0.880	-0.942	40.791	-0.042	-0.042	0.000	0.000	0.000	0.000
213	A	242	GLY	0	-0.026	-0.017	42.612	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	243	SER	0	-0.039	-0.027	41.368	0.001	0.001	0.000	0.000	0.000	0.000
215	A	244	ILE	0	-0.037	-0.013	43.238	0.000	0.000	0.000	0.000	0.000	0.000
216	A	245	MET	0	-0.002	0.019	44.831	0.004	0.004	0.000	0.000	0.000	0.000
217	A	246	VAL	0	-0.033	-0.034	47.691	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	247	ASP	-1	-0.826	-0.879	47.724	-0.036	-0.036	0.000	0.000	0.000	0.000
219	A	248	VAL	0	-0.037	-0.021	50.739	0.000	0.000	0.000	0.000	0.000	0.000
220	A	249	GLU	-1	-0.850	-0.916	53.763	-0.028	-0.028	0.000	0.000	0.000	0.000
221	A	250	ALA	0	0.068	0.019	55.935	0.000	0.000	0.000	0.000	0.000	0.000
222	A	251	ASN	0	-0.080	-0.050	59.697	0.001	0.001	0.000	0.000	0.000	0.000
223	A	252	GLY	0	0.001	0.008	59.610	0.001	0.001	0.000	0.000	0.000	0.000
224	A	253	GLU	-1	-0.997	-0.977	56.795	-0.020	-0.020	0.000	0.000	0.000	0.000
225	A	254	LEU	0	0.015	-0.001	50.214	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	255	LYS	1	0.798	0.887	53.019	0.024	0.024	0.000	0.000	0.000	0.000
227	A	256	HIS	0	-0.011	-0.018	45.621	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	257	ILE	0	-0.070	-0.034	50.258	0.002	0.002	0.000	0.000	0.000	0.000
229	A	258	SER	0	0.061	-0.012	49.352	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	259	ALA	0	0.049	0.023	49.936	0.001	0.001	0.000	0.000	0.000	0.000
231	A	260	GLU	-1	-0.836	-0.902	50.426	-0.032	-0.032	0.000	0.000	0.000	0.000
232	A	261	ALA	0	-0.062	-0.006	53.527	0.002	0.002	0.000	0.000	0.000	0.000
233	A	262	PHE	0	0.092	0.043	54.293	0.001	0.001	0.000	0.000	0.000	0.000
234	A	263	ASN	0	0.000	-0.010	55.342	0.001	0.001	0.000	0.000	0.000	0.000
235	A	264	LYS	1	0.798	0.884	56.725	0.025	0.025	0.000	0.000	0.000	0.000
236	A	265	GLU	-1	-0.883	-0.912	58.035	-0.022	-0.022	0.000	0.000	0.000	0.000
237	A	266	TYR	0	0.002	-0.017	57.451	0.001	0.001	0.000	0.000	0.000	0.000
238	A	267	GLY	0	0.042	0.007	59.608	0.000	0.000	0.000	0.000	0.000	0.000
239	A	268	THR	0	-0.119	-0.049	57.877	0.001	0.001	0.000	0.000	0.000	0.000
240	A	269	ILE	0	0.014	0.014	51.363	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	270	THR	0	-0.020	-0.016	54.042	0.001	0.001	0.000	0.000	0.000	0.000
242	A	271	VAL	0	0.022	-0.002	47.909	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	272	GLU	-1	-0.913	-0.941	51.290	-0.036	-0.036	0.000	0.000	0.000	0.000
244	A	273	GLY	0	-0.008	-0.007	47.999	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	274	GLN	0	-0.068	-0.047	43.280	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	275	VAL	0	-0.028	0.004	47.442	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	276	LEU	0	0.035	0.022	47.098	0.001	0.001	0.000	0.000	0.000	0.000
248	A	277	THR	0	-0.034	-0.016	50.715	0.000	0.000	0.000	0.000	0.000	0.000
249	A	278	VAL	0	0.031	0.010	52.456	0.000	0.000	0.000	0.000	0.000	0.000
250	A	279	MET	0	-0.017	-0.009	55.401	0.000	0.000	0.000	0.000	0.000	0.000
251	A	280	ILE	0	0.038	0.022	56.369	0.000	0.000	0.000	0.000	0.000	0.000
252	A	281	PRO	0	0.022	0.012	60.549	0.000	0.000	0.000	0.000	0.000	0.000
253	A	282	LYS	1	0.898	0.960	64.057	0.021	0.021	0.000	0.000	0.000	0.000
254	A	283	GLU	-1	-0.961	-0.985	65.645	-0.021	-0.021	0.000	0.000	0.000	0.000
255	A	284	LYS	1	0.774	0.895	61.792	0.022	0.022	0.000	0.000	0.000	0.000
256	A	285	ALA	0	0.051	0.023	60.843	0.000	0.000	0.000	0.000	0.000	0.000
257	A	286	ALA	0	-0.010	0.001	61.673	0.000	0.000	0.000	0.000	0.000	0.000
258	A	287	LYS	1	0.869	0.927	62.802	0.021	0.021	0.000	0.000	0.000	0.000
259	A	288	THR	0	-0.020	0.001	58.296	0.001	0.001	0.000	0.000	0.000	0.000
260	A	289	THR	0	-0.047	-0.027	53.346	0.000	0.000	0.000	0.000	0.000	0.000
261	A	290	PHE	0	-0.002	-0.018	53.927	0.001	0.001	0.000	0.000	0.000	0.000
262	A	291	THR	0	0.018	0.018	47.578	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	292	VAL	0	-0.012	-0.003	48.890	0.000	0.000	0.000	0.000	0.000	0.000
264	A	293	THR	0	0.008	-0.001	44.038	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	294	TYR	0	-0.058	-0.053	43.189	0.001	0.001	0.000	0.000	0.000	0.000
266	A	295	ASP	-1	-0.775	-0.875	38.316	-0.063	-0.063	0.000	0.000	0.000	0.000
267	A	296	THR	0	-0.063	-0.058	38.604	0.002	0.002	0.000	0.000	0.000	0.000
268	A	297	ARG	1	0.833	0.878	34.203	0.073	0.073	0.000	0.000	0.000	0.000
269	A	298	ALA	0	0.021	0.012	33.041	0.003	0.003	0.000	0.000	0.000	0.000
270	A	299	PHE	0	-0.029	-0.005	33.392	-0.005	-0.005	0.000	0.000	0.000	0.000
271	A	300	ASP	-1	-0.823	-0.904	33.661	-0.113	-0.113	0.000	0.000	0.000	0.000
272	A	301	LYS	1	0.801	0.905	28.060	0.121	0.121	0.000	0.000	0.000	0.000
273	A	302	LYS	1	0.836	0.905	26.406	0.162	0.162	0.000	0.000	0.000	0.000
274	A	303	LEU	0	-0.009	0.016	31.556	0.000	0.000	0.000	0.000	0.000	0.000
275	A	304	GLU	-1	-0.893	-0.940	33.451	-0.111	-0.111	0.000	0.000	0.000	0.000
276	A	305	ASN	0	0.008	-0.002	34.537	0.001	0.001	0.000	0.000	0.000	0.000
277	A	306	TYR	0	-0.002	0.001	32.624	0.002	0.002	0.000	0.000	0.000	0.000
278	A	307	LYS	1	0.855	0.903	38.071	0.082	0.082	0.000	0.000	0.000	0.000
279	A	308	ASN	0	-0.003	-0.002	41.767	0.001	0.001	0.000	0.000	0.000	0.000
280	A	309	SER	0	0.015	0.019	44.481	0.000	0.000	0.000	0.000	0.000	0.000
281	A	310	SER	0	-0.033	-0.031	48.124	0.001	0.001	0.000	0.000	0.000	0.000
282	A	311	THR	0	-0.045	-0.016	51.328	0.001	0.001	0.000	0.000	0.000	0.000
283	A	312	ILE	0	0.002	-0.010	55.084	0.000	0.000	0.000	0.000	0.000	0.000
284	A	313	GLU	-1	-0.940	-0.958	57.389	-0.030	-0.030	0.000	0.000	0.000	0.000
285	A	314	TYR	0	-0.023	-0.019	60.179	0.000	0.000	0.000	0.000	0.000	0.000
286	A	315	LYS	1	0.861	0.934	63.391	0.024	0.024	0.000	0.000	0.000	0.000
287	A	316	ASP	-1	-0.674	-0.820	64.763	-0.025	-0.025	0.000	0.000	0.000	0.000
288	A	317	GLU	-1	-0.891	-0.952	65.708	-0.023	-0.023	0.000	0.000	0.000	0.000
289	A	318	SER	0	-0.057	-0.023	67.691	0.001	0.001	0.000	0.000	0.000	0.000
290	A	319	GLY	0	-0.026	-0.010	69.355	0.001	0.001	0.000	0.000	0.000	0.000
291	A	320	ASN	0	-0.113	-0.070	67.750	0.001	0.001	0.000	0.000	0.000	0.000
292	A	321	LEU	0	-0.067	-0.037	65.882	0.000	0.000	0.000	0.000	0.000	0.000
293	A	322	VAL	0	0.011	0.021	60.887	0.000	0.000	0.000	0.000	0.000	0.000
294	A	323	THR	0	0.012	-0.010	61.337	0.000	0.000	0.000	0.000	0.000	0.000
295	A	324	ASP	-1	-0.939	-0.974	60.186	-0.033	-0.033	0.000	0.000	0.000	0.000
296	A	325	THR	0	-0.006	-0.001	54.839	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	326	PRO	0	0.014	0.007	54.070	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	327	LYS	1	0.926	0.939	50.636	0.047	0.047	0.000	0.000	0.000	0.000
299	A	328	HIS	0	-0.030	0.001	48.471	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	329	TYR	0	0.019	0.007	48.482	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	330	THR	0	-0.004	-0.012	49.789	0.000	0.000	0.000	0.000	0.000	0.000
302	A	331	ASP	-1	-0.798	-0.871	47.584	-0.051	-0.051	0.000	0.000	0.000	0.000
303	A	332	THR	0	-0.003	0.001	42.214	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	333	SER	0	-0.047	-0.034	39.328	0.002	0.002	0.000	0.000	0.000	0.000
305	A	334	VAL	0	-0.002	0.029	34.103	0.001	0.001	0.000	0.000	0.000	0.000
306	A	335	VAL	0	0.022	0.007	32.081	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	336	ASN	0	-0.042	-0.045	29.642	-0.011	-0.011	0.000	0.000	0.000	0.000
308	A	337	MET	0	0.043	0.028	29.226	-0.009	-0.009	0.000	0.000	0.000	0.000
309	A	338	PHE	0	-0.064	-0.025	26.355	-0.005	-0.005	0.000	0.000	0.000	0.000
310	A	339	ASP	-1	-0.806	-0.912	21.161	-0.230	-0.230	0.000	0.000	0.000	0.000
311	A	340	ASP	-1	-0.900	-0.940	22.004	-0.205	-0.205	0.000	0.000	0.000	0.000
312	A	341	ALA	0	0.044	0.010	17.656	-0.018	-0.018	0.000	0.000	0.000	0.000
313	A	342	THR	0	-0.052	-0.010	19.044	0.026	0.026	0.000	0.000	0.000	0.000
314	A	343	ILE	0	-0.003	-0.004	12.965	-0.025	-0.025	0.000	0.000	0.000	0.000
315	A	344	GLY	0	-0.008	-0.010	17.300	0.040	0.040	0.000	0.000	0.000	0.000
316	A	345	GLY	0	0.023	0.007	17.957	-0.031	-0.031	0.000	0.000	0.000	0.000
317	A	346	GLU	-1	-0.868	-0.893	19.503	-0.134	-0.134	0.000	0.000	0.000	0.000
318	A	347	MET	0	-0.019	-0.034	18.782	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:30:DAL)