FMO DATABASE

FMODB ID: ZYZJN

Calculation Name: 3V10-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

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:

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	318
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4357840.625461
FMO2-HF: Nuclear repulsion	4233494.54728
FMO2-HF: Total energy	-124346.078181
FMO2-MP2: Total energy	-124708.037734

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: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.
-11.977	-6.308	4.199	-4.179	-5.691	-0.028

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 : 0.013 / q_NPA : -0.002

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	-0.780	-0.848	3.839	-2.813	-1.497	0.001	-0.527	-0.791	0.001
4	A	33	TYR	0	-0.075	-0.084	5.714	0.893	0.893	0.000	0.000	0.000	0.000
5	A	34	THR	0	0.041	-0.009	8.833	0.281	0.281	0.000	0.000	0.000	0.000
6	A	35	ASN	0	-0.045	-0.031	11.348	0.178	0.178	0.000	0.000	0.000	0.000
7	A	36	GLU	-1	-0.819	-0.863	10.302	-0.474	-0.474	0.000	0.000	0.000	0.000
8	A	37	ALA	0	-0.013	-0.003	13.332	0.010	0.010	0.000	0.000	0.000	0.000
9	A	38	ILE	0	-0.012	-0.006	10.852	0.038	0.038	0.000	0.000	0.000	0.000
10	A	39	PHE	0	-0.001	-0.004	12.196	0.028	0.028	0.000	0.000	0.000	0.000
11	A	40	THR	0	-0.019	-0.013	17.214	0.030	0.030	0.000	0.000	0.000	0.000
12	A	41	GLN	0	-0.031	-0.020	20.322	0.027	0.027	0.000	0.000	0.000	0.000
13	A	42	PHE	0	0.030	0.008	20.906	-0.031	-0.031	0.000	0.000	0.000	0.000
14	A	43	ASP	-1	-0.833	-0.868	22.963	-0.143	-0.143	0.000	0.000	0.000	0.000
15	A	44	VAL	0	0.019	0.018	25.349	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	45	ASN	0	-0.080	-0.029	27.476	0.025	0.025	0.000	0.000	0.000	0.000
17	A	46	PRO	0	0.087	0.035	29.711	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	47	LYS	1	0.854	0.906	30.388	0.145	0.145	0.000	0.000	0.000	0.000
19	A	48	GLY	0	-0.017	-0.010	34.015	0.006	0.006	0.000	0.000	0.000	0.000
20	A	49	LEU	0	-0.052	-0.027	35.480	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	50	ILE	0	0.016	0.008	31.838	0.003	0.003	0.000	0.000	0.000	0.000
22	A	51	ASN	0	0.010	-0.001	36.097	0.003	0.003	0.000	0.000	0.000	0.000
23	A	52	ASN	0	0.021	0.018	37.355	0.001	0.001	0.000	0.000	0.000	0.000
24	A	53	PRO	0	0.030	0.011	33.445	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	54	SER	0	-0.035	-0.015	33.707	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	55	GLN	0	0.056	0.034	34.101	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	56	PRO	0	-0.012	-0.004	28.685	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	57	ILE	0	-0.032	-0.004	27.696	0.005	0.005	0.000	0.000	0.000	0.000
29	A	58	GLU	-1	-0.895	-0.950	26.316	-0.176	-0.176	0.000	0.000	0.000	0.000
30	A	59	PHE	0	0.004	-0.004	22.151	0.003	0.003	0.000	0.000	0.000	0.000
31	A	60	ASN	0	-0.046	-0.021	22.689	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	61	LEU	0	0.008	0.002	15.786	0.001	0.001	0.000	0.000	0.000	0.000
33	A	62	ALA	0	0.010	0.013	18.811	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	63	PHE	0	0.009	0.002	12.643	-0.024	-0.024	0.000	0.000	0.000	0.000
35	A	64	SER	0	0.006	-0.009	15.433	0.050	0.050	0.000	0.000	0.000	0.000
36	A	65	ASP	-1	-0.741	-0.853	13.296	-0.333	-0.333	0.000	0.000	0.000	0.000
37	A	66	MET	0	-0.046	-0.012	14.372	0.041	0.041	0.000	0.000	0.000	0.000
38	A	67	ASN	0	0.021	-0.010	13.042	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	68	ASN	0	0.005	0.000	15.784	0.051	0.051	0.000	0.000	0.000	0.000
40	A	69	GLY	0	-0.022	-0.008	19.023	0.028	0.028	0.000	0.000	0.000	0.000
41	A	70	GLN	0	-0.045	-0.024	16.590	0.036	0.036	0.000	0.000	0.000	0.000
42	A	71	LYS	1	0.819	0.897	15.870	0.190	0.190	0.000	0.000	0.000	0.000
43	A	72	VAL	0	-0.004	0.018	10.349	0.030	0.030	0.000	0.000	0.000	0.000
44	A	73	LYS	1	0.785	0.874	10.018	0.297	0.297	0.000	0.000	0.000	0.000
45	A	74	PHE	0	0.027	0.025	7.565	0.043	0.043	0.000	0.000	0.000	0.000
46	A	75	LYS	1	0.920	0.958	4.116	0.217	0.306	-0.001	-0.008	-0.080	0.000
47	A	76	PRO	0	-0.001	0.012	5.233	-0.354	-0.354	0.000	0.000	0.000	0.000
48	A	77	GLY	0	0.021	0.019	3.321	-0.221	0.446	0.032	-0.243	-0.457	-0.001
49	A	78	ASP	-1	-0.857	-0.933	2.199	-7.927	-4.389	3.727	-4.018	-3.247	-0.026
50	A	79	PHE	0	-0.012	-0.005	2.385	0.975	1.034	0.440	0.617	-1.116	-0.002
51	A	80	PHE	0	-0.019	-0.007	5.740	0.022	0.022	0.000	0.000	0.000	0.000
52	A	81	ASP	-1	-0.854	-0.913	8.791	-1.013	-1.013	0.000	0.000	0.000	0.000
53	A	82	LEU	0	-0.022	-0.007	11.320	0.078	0.078	0.000	0.000	0.000	0.000
54	A	83	THR	0	-0.034	-0.037	15.076	0.004	0.004	0.000	0.000	0.000	0.000
55	A	84	LEU	0	-0.045	-0.012	17.516	0.022	0.022	0.000	0.000	0.000	0.000
56	A	85	PRO	0	-0.025	-0.007	21.056	0.005	0.005	0.000	0.000	0.000	0.000
57	A	86	SER	0	0.022	-0.008	23.793	0.000	0.000	0.000	0.000	0.000	0.000
58	A	87	ASN	0	0.011	0.008	26.177	0.003	0.003	0.000	0.000	0.000	0.000
59	A	88	ASP	-1	-0.917	-0.958	28.805	-0.085	-0.085	0.000	0.000	0.000	0.000
60	A	89	GLU	-1	-0.851	-0.887	31.027	-0.067	-0.067	0.000	0.000	0.000	0.000
61	A	90	VAL	0	-0.006	-0.005	29.875	0.001	0.001	0.000	0.000	0.000	0.000
62	A	91	SER	0	0.012	0.003	25.723	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	92	LEU	0	-0.006	0.012	24.849	0.007	0.007	0.000	0.000	0.000	0.000
64	A	93	ARG	1	0.856	0.919	22.571	0.119	0.119	0.000	0.000	0.000	0.000
65	A	94	SER	0	0.052	0.017	20.445	0.010	0.010	0.000	0.000	0.000	0.000
66	A	95	LEU	0	-0.012	0.004	22.566	0.013	0.013	0.000	0.000	0.000	0.000
67	A	96	ARG	1	0.892	0.960	21.342	0.221	0.221	0.000	0.000	0.000	0.000
68	A	97	ALA	0	0.053	0.038	23.001	0.000	0.000	0.000	0.000	0.000	0.000
69	A	98	MET	0	0.010	0.005	18.616	-0.023	-0.023	0.000	0.000	0.000	0.000
70	A	99	GLY	0	0.005	0.006	16.582	0.022	0.022	0.000	0.000	0.000	0.000
71	A	100	SER	0	-0.055	-0.041	17.633	0.008	0.008	0.000	0.000	0.000	0.000
72	A	101	LYS	1	0.927	0.980	13.430	0.291	0.291	0.000	0.000	0.000	0.000
73	A	102	MET	0	-0.081	-0.031	16.485	0.057	0.057	0.000	0.000	0.000	0.000
74	A	103	PRO	0	0.014	0.026	16.079	-0.049	-0.049	0.000	0.000	0.000	0.000
75	A	104	VAL	0	0.020	0.010	14.515	0.021	0.021	0.000	0.000	0.000	0.000
76	A	105	LEU	0	-0.031	-0.020	15.901	-0.014	-0.014	0.000	0.000	0.000	0.000
77	A	106	ALA	0	0.037	0.027	17.498	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	107	LYS	1	0.840	0.885	19.336	0.175	0.175	0.000	0.000	0.000	0.000
79	A	108	ASP	-1	-0.764	-0.865	22.159	-0.111	-0.111	0.000	0.000	0.000	0.000
80	A	109	LYS	1	0.835	0.890	24.812	0.105	0.105	0.000	0.000	0.000	0.000
81	A	110	ASN	0	-0.079	-0.042	27.588	0.004	0.004	0.000	0.000	0.000	0.000
82	A	111	GLY	0	-0.001	-0.003	27.899	0.004	0.004	0.000	0.000	0.000	0.000
83	A	112	LYS	1	0.813	0.902	22.598	0.101	0.101	0.000	0.000	0.000	0.000
84	A	113	GLU	-1	-0.842	-0.908	22.251	-0.164	-0.164	0.000	0.000	0.000	0.000
85	A	114	ILE	0	-0.023	-0.004	17.126	0.014	0.014	0.000	0.000	0.000	0.000
86	A	115	THR	0	0.040	0.013	14.595	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	116	LEU	0	0.016	0.022	12.961	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	117	GLY	0	0.030	0.020	11.030	-0.101	-0.101	0.000	0.000	0.000	0.000
89	A	118	GLU	-1	-0.962	-0.976	11.123	-0.313	-0.313	0.000	0.000	0.000	0.000
90	A	119	LEU	0	0.004	0.008	11.639	-0.109	-0.109	0.000	0.000	0.000	0.000
91	A	120	THR	0	0.004	-0.017	12.385	0.110	0.110	0.000	0.000	0.000	0.000
92	A	121	PHE	0	-0.015	-0.009	14.292	-0.034	-0.034	0.000	0.000	0.000	0.000
93	A	122	ASN	0	-0.015	-0.024	13.380	0.078	0.078	0.000	0.000	0.000	0.000
94	A	123	GLY	0	0.064	0.037	17.252	0.005	0.005	0.000	0.000	0.000	0.000
95	A	124	SER	0	0.020	-0.006	20.163	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	125	HIS	0	-0.014	0.011	14.532	-0.043	-0.043	0.000	0.000	0.000	0.000
97	A	126	ILE	0	-0.024	-0.017	14.935	0.028	0.028	0.000	0.000	0.000	0.000
98	A	127	HIS	0	-0.027	-0.018	6.404	-0.145	-0.145	0.000	0.000	0.000	0.000
99	A	128	PHE	0	0.007	0.003	9.198	0.175	0.175	0.000	0.000	0.000	0.000
100	A	129	GLU	-1	-0.868	-0.938	5.502	-1.837	-1.837	0.000	0.000	0.000	0.000
101	A	130	PHE	0	-0.007	-0.010	6.347	0.413	0.413	0.000	0.000	0.000	0.000
102	A	131	MET	0	-0.003	-0.007	7.300	-0.022	-0.022	0.000	0.000	0.000	0.000
103	A	132	GLU	-1	-0.855	-0.961	9.757	-0.035	-0.035	0.000	0.000	0.000	0.000
104	A	133	ASP	-1	-0.853	-0.937	10.719	-0.127	-0.127	0.000	0.000	0.000	0.000
105	A	134	VAL	0	-0.031	-0.020	8.588	0.029	0.029	0.000	0.000	0.000	0.000
106	A	135	LEU	0	-0.126	-0.060	8.861	0.026	0.026	0.000	0.000	0.000	0.000
107	A	136	GLN	0	-0.092	-0.045	12.354	0.054	0.054	0.000	0.000	0.000	0.000
108	A	137	LEU	0	-0.044	-0.024	15.449	0.020	0.020	0.000	0.000	0.000	0.000
109	A	138	GLU	-1	-0.918	-0.905	15.214	-0.109	-0.109	0.000	0.000	0.000	0.000
110	A	139	ASN	0	-0.099	-0.077	16.233	-0.023	-0.023	0.000	0.000	0.000	0.000
111	A	140	VAL	0	0.030	0.046	12.721	0.010	0.010	0.000	0.000	0.000	0.000
112	A	141	THR	0	-0.043	-0.027	15.746	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	142	GLY	0	0.057	0.023	16.388	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	143	THR	0	-0.051	-0.011	17.347	0.007	0.007	0.000	0.000	0.000	0.000
115	A	144	ILE	0	-0.007	-0.011	14.287	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	145	ASN	0	-0.032	-0.013	18.994	0.011	0.011	0.000	0.000	0.000	0.000
117	A	146	LEU	0	-0.016	-0.007	18.978	0.003	0.003	0.000	0.000	0.000	0.000
118	A	147	LYS	1	0.834	0.923	21.897	0.196	0.196	0.000	0.000	0.000	0.000
119	A	148	SER	0	-0.040	-0.037	23.781	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	149	VAL	0	0.039	0.020	25.451	0.013	0.013	0.000	0.000	0.000	0.000
121	A	150	TYR	0	0.006	-0.006	27.238	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	151	ASP	-1	-0.829	-0.883	28.761	-0.110	-0.110	0.000	0.000	0.000	0.000
123	A	152	ASN	0	0.076	0.003	31.395	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	153	ALA	0	-0.015	0.000	33.925	0.005	0.005	0.000	0.000	0.000	0.000
125	A	154	TYR	0	-0.080	-0.040	35.650	0.005	0.005	0.000	0.000	0.000	0.000
126	A	155	ARG	1	0.856	0.894	37.251	0.065	0.065	0.000	0.000	0.000	0.000
127	A	156	GLY	0	0.020	0.026	41.916	0.003	0.003	0.000	0.000	0.000	0.000
128	A	157	GLU	-1	-0.891	-0.945	44.082	-0.044	-0.044	0.000	0.000	0.000	0.000
129	A	158	ASP	-1	-0.947	-0.956	45.752	-0.046	-0.046	0.000	0.000	0.000	0.000
130	A	159	ASP	-1	-0.862	-0.912	43.901	-0.060	-0.060	0.000	0.000	0.000	0.000
131	A	160	LYS	1	0.811	0.885	37.481	0.070	0.070	0.000	0.000	0.000	0.000
132	A	161	ILE	0	-0.025	-0.013	37.055	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	162	ALA	0	-0.001	0.011	32.956	0.001	0.001	0.000	0.000	0.000	0.000
134	A	163	GLU	-1	-0.951	-0.988	32.894	-0.096	-0.096	0.000	0.000	0.000	0.000
135	A	164	LEU	0	-0.046	-0.033	27.604	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	165	PRO	0	-0.012	0.001	27.718	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	166	THR	0	0.004	-0.017	22.560	-0.014	-0.014	0.000	0.000	0.000	0.000
138	A	167	ASN	0	0.047	0.011	20.904	0.012	0.012	0.000	0.000	0.000	0.000
139	A	168	LEU	0	-0.010	-0.001	18.218	-0.031	-0.031	0.000	0.000	0.000	0.000
140	A	169	GLY	0	0.026	0.023	16.884	-0.042	-0.042	0.000	0.000	0.000	0.000
141	A	170	LEU	0	-0.004	0.011	14.104	-0.032	-0.032	0.000	0.000	0.000	0.000
142	A	171	GLY	0	-0.002	-0.012	16.518	0.047	0.047	0.000	0.000	0.000	0.000
143	A	172	SER	0	-0.083	-0.043	16.274	0.041	0.041	0.000	0.000	0.000	0.000
144	A	173	LEU	0	-0.032	-0.003	18.969	0.030	0.030	0.000	0.000	0.000	0.000
145	A	174	ASP	-1	-0.896	-0.935	21.322	-0.170	-0.170	0.000	0.000	0.000	0.000
146	A	175	LYS	1	0.856	0.919	23.173	0.177	0.177	0.000	0.000	0.000	0.000
147	A	176	GLN	0	0.016	0.006	25.704	0.017	0.017	0.000	0.000	0.000	0.000
148	A	177	MET	0	-0.041	-0.014	27.837	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	178	ILE	0	0.035	0.029	26.439	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	179	THR	0	-0.010	0.005	30.819	0.004	0.004	0.000	0.000	0.000	0.000
151	A	180	ILE	0	0.025	0.009	30.399	0.000	0.000	0.000	0.000	0.000	0.000
152	A	181	SER	0	0.021	0.011	34.741	0.005	0.005	0.000	0.000	0.000	0.000
153	A	182	GLN	0	-0.125	-0.090	35.906	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	183	PRO	0	-0.018	-0.006	38.883	0.002	0.002	0.000	0.000	0.000	0.000
155	A	184	GLY	0	0.044	0.032	42.389	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	185	THR	0	-0.081	-0.044	44.382	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	186	PRO	0	-0.012	-0.017	46.724	0.002	0.002	0.000	0.000	0.000	0.000
158	A	187	THR	0	-0.008	-0.012	50.526	0.000	0.000	0.000	0.000	0.000	0.000
159	A	188	GLY	0	-0.033	-0.002	51.707	0.001	0.001	0.000	0.000	0.000	0.000
160	A	189	VAL	0	-0.039	-0.037	49.385	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	190	GLU	-1	-0.890	-0.935	51.632	-0.035	-0.035	0.000	0.000	0.000	0.000
162	A	191	PRO	0	0.012	0.016	52.841	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	192	SER	0	-0.011	-0.006	52.072	0.000	0.000	0.000	0.000	0.000	0.000
164	A	193	PRO	0	0.016	-0.001	54.173	0.001	0.001	0.000	0.000	0.000	0.000
165	A	194	ILE	0	-0.052	-0.022	53.024	0.001	0.001	0.000	0.000	0.000	0.000
166	A	195	PHE	0	0.047	0.012	55.057	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	196	TYR	0	0.012	-0.033	51.139	0.000	0.000	0.000	0.000	0.000	0.000
168	A	197	TRP	0	0.005	0.004	47.078	0.001	0.001	0.000	0.000	0.000	0.000
169	A	198	LYS	1	0.785	0.913	45.785	0.058	0.058	0.000	0.000	0.000	0.000
170	A	199	THR	0	-0.024	-0.019	42.629	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	200	GLY	0	0.047	0.011	40.554	0.002	0.002	0.000	0.000	0.000	0.000
172	A	201	THR	0	-0.051	-0.034	35.296	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	202	PHE	0	0.047	0.011	30.238	0.002	0.002	0.000	0.000	0.000	0.000
174	A	203	SER	0	0.060	0.049	32.805	0.000	0.000	0.000	0.000	0.000	0.000
175	A	204	THR	0	-0.038	-0.038	28.808	-0.008	-0.008	0.000	0.000	0.000	0.000
176	A	205	GLU	-1	-1.005	-0.996	28.892	-0.080	-0.080	0.000	0.000	0.000	0.000
177	A	206	VAL	0	-0.006	0.002	30.467	0.000	0.000	0.000	0.000	0.000	0.000
178	A	207	HIS	0	0.012	-0.010	25.367	0.002	0.002	0.000	0.000	0.000	0.000
179	A	208	GLY	0	-0.012	-0.018	28.752	0.003	0.003	0.000	0.000	0.000	0.000
180	A	209	ASP	-1	-0.740	-0.834	30.944	-0.081	-0.081	0.000	0.000	0.000	0.000
181	A	210	MET	0	-0.068	-0.031	33.491	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	211	ASN	0	-0.006	-0.005	36.137	0.000	0.000	0.000	0.000	0.000	0.000
183	A	212	TRP	0	-0.012	-0.036	38.802	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	213	TRP	0	0.014	0.007	38.610	0.002	0.002	0.000	0.000	0.000	0.000
185	A	214	LEU	0	-0.048	-0.019	45.284	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	215	ASN	0	-0.030	-0.026	46.955	0.002	0.002	0.000	0.000	0.000	0.000
187	A	216	ILE	0	0.014	-0.007	50.801	0.001	0.001	0.000	0.000	0.000	0.000
188	A	217	ASN	0	0.046	0.044	54.487	0.001	0.001	0.000	0.000	0.000	0.000
189	A	218	SER	0	0.034	0.039	52.672	0.001	0.001	0.000	0.000	0.000	0.000
190	A	219	PRO	0	-0.034	-0.006	55.381	0.001	0.001	0.000	0.000	0.000	0.000
191	A	220	LYS	1	0.758	0.892	55.743	0.036	0.036	0.000	0.000	0.000	0.000
192	A	221	GLU	-1	-0.779	-0.909	60.393	-0.031	-0.031	0.000	0.000	0.000	0.000
193	A	222	ALA	0	-0.066	-0.028	63.166	0.000	0.000	0.000	0.000	0.000	0.000
194	A	223	VAL	0	0.030	0.015	62.543	0.001	0.001	0.000	0.000	0.000	0.000
195	A	224	GLN	0	-0.016	-0.013	65.808	0.002	0.002	0.000	0.000	0.000	0.000
196	A	225	SER	0	-0.057	-0.044	65.786	0.001	0.001	0.000	0.000	0.000	0.000
197	A	226	ASP	-1	-0.855	-0.908	64.390	-0.027	-0.027	0.000	0.000	0.000	0.000
198	A	227	VAL	0	0.013	0.005	58.803	0.000	0.000	0.000	0.000	0.000	0.000
199	A	228	LYS	1	0.924	0.964	59.158	0.034	0.034	0.000	0.000	0.000	0.000
200	A	229	VAL	0	0.038	0.014	52.957	0.000	0.000	0.000	0.000	0.000	0.000
201	A	230	ILE	0	-0.020	-0.010	54.179	0.001	0.001	0.000	0.000	0.000	0.000
202	A	231	ASP	-1	-0.747	-0.845	47.804	-0.057	-0.057	0.000	0.000	0.000	0.000
203	A	232	THR	0	-0.033	-0.019	48.627	0.001	0.001	0.000	0.000	0.000	0.000
204	A	233	ILE	0	0.009	0.008	43.063	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	234	GLY	0	0.003	-0.003	43.582	0.001	0.001	0.000	0.000	0.000	0.000
206	A	235	GLU	-1	-0.873	-0.939	41.623	-0.076	-0.076	0.000	0.000	0.000	0.000
207	A	236	GLY	0	0.047	0.004	38.254	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	237	HIS	0	-0.011	0.014	37.268	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	238	LYS	1	0.891	0.950	39.167	0.068	0.068	0.000	0.000	0.000	0.000
210	A	239	LEU	0	0.071	0.048	40.560	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	240	VAL	0	-0.055	-0.012	38.197	0.001	0.001	0.000	0.000	0.000	0.000
212	A	241	ASP	-1	-0.922	-0.970	41.322	-0.043	-0.043	0.000	0.000	0.000	0.000
213	A	242	GLY	0	0.008	0.006	43.110	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	243	SER	0	-0.043	-0.026	41.695	0.001	0.001	0.000	0.000	0.000	0.000
215	A	244	ILE	0	-0.034	-0.016	43.601	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	245	MET	0	-0.008	0.014	45.229	0.004	0.004	0.000	0.000	0.000	0.000
217	A	246	VAL	0	-0.055	-0.046	47.876	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	247	ASP	-1	-0.822	-0.878	47.821	-0.043	-0.043	0.000	0.000	0.000	0.000
219	A	248	VAL	0	-0.037	-0.033	50.959	0.000	0.000	0.000	0.000	0.000	0.000
220	A	249	GLU	-1	-0.840	-0.911	53.605	-0.035	-0.035	0.000	0.000	0.000	0.000
221	A	250	ALA	0	0.055	0.010	55.915	0.000	0.000	0.000	0.000	0.000	0.000
222	A	251	ASN	0	-0.105	-0.067	59.592	0.001	0.001	0.000	0.000	0.000	0.000
223	A	252	GLY	0	0.017	0.009	58.695	0.001	0.001	0.000	0.000	0.000	0.000
224	A	253	GLU	-1	-0.964	-0.952	56.528	-0.025	-0.025	0.000	0.000	0.000	0.000
225	A	254	LEU	0	0.010	0.006	50.095	0.000	0.000	0.000	0.000	0.000	0.000
226	A	255	LYS	1	0.811	0.901	52.997	0.028	0.028	0.000	0.000	0.000	0.000
227	A	256	HIS	0	-0.023	-0.021	45.714	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	257	ILE	0	-0.050	-0.033	50.263	0.002	0.002	0.000	0.000	0.000	0.000
229	A	258	SER	0	0.052	-0.012	49.712	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	259	ALA	0	0.070	0.036	50.154	0.001	0.001	0.000	0.000	0.000	0.000
231	A	260	GLU	-1	-0.824	-0.901	50.903	-0.034	-0.034	0.000	0.000	0.000	0.000
232	A	261	ALA	0	-0.070	-0.023	53.860	0.002	0.002	0.000	0.000	0.000	0.000
233	A	262	PHE	0	0.081	0.041	54.363	0.001	0.001	0.000	0.000	0.000	0.000
234	A	263	ASN	0	0.005	-0.013	55.287	0.001	0.001	0.000	0.000	0.000	0.000
235	A	264	LYS	1	0.801	0.899	56.563	0.028	0.028	0.000	0.000	0.000	0.000
236	A	265	GLU	-1	-0.901	-0.925	58.419	-0.025	-0.025	0.000	0.000	0.000	0.000
237	A	266	TYR	0	0.000	-0.020	57.855	0.001	0.001	0.000	0.000	0.000	0.000
238	A	267	GLY	0	0.036	0.011	59.711	0.000	0.000	0.000	0.000	0.000	0.000
239	A	268	THR	0	-0.095	-0.033	58.331	0.001	0.001	0.000	0.000	0.000	0.000
240	A	269	ILE	0	0.027	0.021	51.715	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	270	THR	0	-0.032	-0.021	54.583	0.001	0.001	0.000	0.000	0.000	0.000
242	A	271	VAL	0	0.035	0.003	48.333	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	272	GLU	-1	-0.925	-0.947	51.742	-0.035	-0.035	0.000	0.000	0.000	0.000
244	A	273	GLY	0	-0.030	-0.016	48.633	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	274	GLN	0	-0.072	-0.050	43.441	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	275	VAL	0	-0.021	-0.001	47.851	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	276	LEU	0	0.048	0.044	47.604	0.002	0.002	0.000	0.000	0.000	0.000
248	A	277	THR	0	-0.042	-0.029	51.088	0.000	0.000	0.000	0.000	0.000	0.000
249	A	278	VAL	0	0.032	0.020	52.647	0.001	0.001	0.000	0.000	0.000	0.000
250	A	279	MET	0	-0.033	-0.019	55.603	0.001	0.001	0.000	0.000	0.000	0.000
251	A	280	ILE	0	0.027	0.008	56.658	0.001	0.001	0.000	0.000	0.000	0.000
252	A	281	PRO	0	0.009	0.011	60.863	0.000	0.000	0.000	0.000	0.000	0.000
253	A	282	LYS	1	0.903	0.959	64.263	0.024	0.024	0.000	0.000	0.000	0.000
254	A	283	GLU	-1	-0.968	-1.003	65.915	-0.024	-0.024	0.000	0.000	0.000	0.000
255	A	284	LYS	1	0.841	0.937	62.076	0.025	0.025	0.000	0.000	0.000	0.000
256	A	285	ALA	0	0.042	0.025	61.016	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	286	ALA	0	-0.026	-0.013	61.788	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	287	LYS	1	0.874	0.933	62.587	0.025	0.025	0.000	0.000	0.000	0.000
259	A	288	THR	0	-0.015	-0.002	58.124	0.000	0.000	0.000	0.000	0.000	0.000
260	A	289	THR	0	-0.037	-0.025	53.305	0.000	0.000	0.000	0.000	0.000	0.000
261	A	290	PHE	0	-0.032	-0.023	54.069	0.001	0.001	0.000	0.000	0.000	0.000
262	A	291	THR	0	0.012	0.006	47.664	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	292	VAL	0	-0.016	0.002	48.721	0.000	0.000	0.000	0.000	0.000	0.000
264	A	293	THR	0	0.024	0.015	43.814	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	294	TYR	0	-0.032	-0.040	43.588	0.002	0.002	0.000	0.000	0.000	0.000
266	A	295	ASP	-1	-0.773	-0.870	38.431	-0.070	-0.070	0.000	0.000	0.000	0.000
267	A	296	THR	0	-0.055	-0.054	38.862	0.003	0.003	0.000	0.000	0.000	0.000
268	A	297	ARG	1	0.822	0.869	34.535	0.075	0.075	0.000	0.000	0.000	0.000
269	A	298	ALA	0	0.001	0.000	33.218	0.003	0.003	0.000	0.000	0.000	0.000
270	A	299	PHE	0	-0.099	-0.050	34.277	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	300	ASP	-1	-0.883	-0.928	34.313	-0.104	-0.104	0.000	0.000	0.000	0.000
272	A	301	LYS	1	0.830	0.913	28.032	0.122	0.122	0.000	0.000	0.000	0.000
273	A	302	LYS	1	0.910	0.937	25.907	0.164	0.164	0.000	0.000	0.000	0.000
274	A	303	LEU	0	-0.009	0.042	31.624	0.000	0.000	0.000	0.000	0.000	0.000
275	A	304	GLU	-1	-0.888	-0.946	33.362	-0.118	-0.118	0.000	0.000	0.000	0.000
276	A	305	ASN	0	-0.026	-0.018	34.545	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	306	TYR	0	-0.015	-0.024	32.934	0.002	0.002	0.000	0.000	0.000	0.000
278	A	307	LYS	1	0.898	0.929	38.409	0.081	0.081	0.000	0.000	0.000	0.000
279	A	308	ASN	0	-0.010	-0.008	42.050	0.000	0.000	0.000	0.000	0.000	0.000
280	A	309	SER	0	0.032	0.030	44.979	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	310	SER	0	-0.032	-0.021	48.554	0.001	0.001	0.000	0.000	0.000	0.000
282	A	311	THR	0	-0.031	-0.009	51.555	0.001	0.001	0.000	0.000	0.000	0.000
283	A	312	ILE	0	0.004	-0.004	55.270	0.000	0.000	0.000	0.000	0.000	0.000
284	A	313	GLU	-1	-0.952	-0.964	57.560	-0.032	-0.032	0.000	0.000	0.000	0.000
285	A	314	TYR	0	0.034	0.006	59.808	0.000	0.000	0.000	0.000	0.000	0.000
286	A	315	LYS	1	0.884	0.951	63.624	0.026	0.026	0.000	0.000	0.000	0.000
287	A	316	ASP	-1	-0.707	-0.856	64.665	-0.029	-0.029	0.000	0.000	0.000	0.000
288	A	317	GLU	-1	-0.899	-0.965	65.715	-0.027	-0.027	0.000	0.000	0.000	0.000
289	A	318	SER	0	-0.092	-0.043	67.709	0.001	0.001	0.000	0.000	0.000	0.000
290	A	319	GLY	0	-0.048	-0.020	69.313	0.001	0.001	0.000	0.000	0.000	0.000
291	A	320	ASN	0	-0.101	-0.056	68.023	0.001	0.001	0.000	0.000	0.000	0.000
292	A	321	LEU	0	-0.061	-0.028	65.927	0.000	0.000	0.000	0.000	0.000	0.000
293	A	322	VAL	0	0.028	0.025	60.857	0.000	0.000	0.000	0.000	0.000	0.000
294	A	323	THR	0	0.012	-0.015	61.755	0.000	0.000	0.000	0.000	0.000	0.000
295	A	324	ASP	-1	-0.975	-0.983	60.338	-0.037	-0.037	0.000	0.000	0.000	0.000
296	A	325	THR	0	-0.001	0.004	54.969	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	326	PRO	0	-0.004	-0.001	53.852	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	327	LYS	1	1.025	1.003	50.836	0.048	0.048	0.000	0.000	0.000	0.000
299	A	328	HIS	0	-0.049	-0.009	48.772	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	329	TYR	0	0.012	0.002	48.391	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	330	THR	0	0.007	-0.002	49.608	0.000	0.000	0.000	0.000	0.000	0.000
302	A	331	ASP	-1	-0.844	-0.914	47.602	-0.054	-0.054	0.000	0.000	0.000	0.000
303	A	332	THR	0	-0.004	0.001	42.359	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	333	SER	0	-0.029	-0.029	39.912	0.002	0.002	0.000	0.000	0.000	0.000
305	A	334	VAL	0	-0.029	0.022	34.486	0.000	0.000	0.000	0.000	0.000	0.000
306	A	335	VAL	0	0.013	0.006	32.169	0.001	0.001	0.000	0.000	0.000	0.000
307	A	336	ASN	0	-0.045	-0.036	29.483	-0.013	-0.013	0.000	0.000	0.000	0.000
308	A	337	MET	0	0.039	0.019	29.206	-0.006	-0.006	0.000	0.000	0.000	0.000
309	A	338	PHE	0	-0.059	-0.026	26.456	-0.005	-0.005	0.000	0.000	0.000	0.000
310	A	339	ASP	-1	-0.812	-0.902	21.188	-0.247	-0.247	0.000	0.000	0.000	0.000
311	A	340	ASP	-1	-0.900	-0.941	21.893	-0.202	-0.202	0.000	0.000	0.000	0.000
312	A	341	ALA	0	0.046	0.014	17.331	-0.021	-0.021	0.000	0.000	0.000	0.000
313	A	342	THR	0	-0.035	-0.007	18.890	0.027	0.027	0.000	0.000	0.000	0.000
314	A	343	ILE	0	0.015	0.002	13.179	-0.027	-0.027	0.000	0.000	0.000	0.000
315	A	344	GLY	0	-0.032	-0.014	17.490	0.035	0.035	0.000	0.000	0.000	0.000
316	A	345	GLY	0	0.055	-0.012	18.042	-0.027	-0.027	0.000	0.000	0.000	0.000
317	A	346	GLU	-1	-0.878	-0.900	19.396	-0.102	-0.102	0.000	0.000	0.000	0.000
318	A	347	MET	0	0.004	-0.013	19.197	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:30:DAL)