FMO DATABASE

FMODB ID: LJ5K9

Calculation Name: 2VTU-J-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2VTU

Chain ID: J

ChEMBL ID:

UniProt ID: P03612

Base Structure: X-ray

Registration Date: 2023-06-21

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	257
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3134696.539827
FMO2-HF: Nuclear repulsion	3038479.9515
FMO2-HF: Total energy	-96216.588327
FMO2-MP2: Total energy	-96497.237024

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(J:1:ALA)

Summations of interaction energy for fragment #1(J:1:ALA)

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.
-3.989	0.0099999999999998	0.395	-1.995	-2.398	-0.002

Interaction energy analysis for fragmet #1(J:1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.057 / q_NPA : 0.024

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	J	3	ASN	0	-0.001	0.022	2.705	-4.986	-1.365	0.396	-1.944	-2.073	-0.002
4	J	4	PHE	0	0.004	-0.007	5.008	1.007	1.152	-0.001	-0.011	-0.132	0.000
5	J	5	THR	0	-0.001	0.005	7.958	0.360	0.360	0.000	0.000	0.000	0.000
6	J	6	GLN	0	-0.026	-0.036	10.548	0.115	0.115	0.000	0.000	0.000	0.000
7	J	7	PHE	0	-0.032	0.009	12.479	0.029	0.029	0.000	0.000	0.000	0.000
8	J	8	VAL	0	0.025	0.001	14.495	0.045	0.045	0.000	0.000	0.000	0.000
9	J	9	LEU	0	-0.043	-0.005	17.605	-0.005	-0.005	0.000	0.000	0.000	0.000
10	J	10	VAL	0	0.016	-0.014	18.710	0.016	0.016	0.000	0.000	0.000	0.000
11	J	11	ASP	-1	-0.968	-0.977	21.035	-0.321	-0.321	0.000	0.000	0.000	0.000
12	J	12	ASN	0	0.007	-0.017	22.686	0.024	0.024	0.000	0.000	0.000	0.000
13	J	13	GLY	0	0.022	0.015	25.350	0.019	0.019	0.000	0.000	0.000	0.000
14	J	14	GLY	0	0.010	0.026	25.252	0.007	0.007	0.000	0.000	0.000	0.000
15	J	15	THR	0	-0.077	-0.025	26.271	-0.001	-0.001	0.000	0.000	0.000	0.000
16	J	16	GLY	0	0.003	-0.016	28.104	0.001	0.001	0.000	0.000	0.000	0.000
17	J	17	ASP	-1	-0.861	-0.925	22.574	-0.324	-0.324	0.000	0.000	0.000	0.000
18	J	18	VAL	0	-0.053	-0.016	21.360	0.002	0.002	0.000	0.000	0.000	0.000
19	J	19	THR	0	-0.022	-0.021	19.110	-0.058	-0.058	0.000	0.000	0.000	0.000
20	J	20	VAL	0	0.004	-0.039	15.579	0.048	0.048	0.000	0.000	0.000	0.000
21	J	21	ALA	0	0.016	-0.010	15.557	-0.102	-0.102	0.000	0.000	0.000	0.000
22	J	22	PRO	0	-0.047	-0.001	11.115	0.053	0.053	0.000	0.000	0.000	0.000
23	J	23	SER	0	-0.003	-0.016	11.273	0.018	0.018	0.000	0.000	0.000	0.000
24	J	24	ASN	0	0.034	0.016	12.209	0.126	0.126	0.000	0.000	0.000	0.000
25	J	25	PHE	0	-0.022	-0.008	13.942	0.005	0.005	0.000	0.000	0.000	0.000
26	J	26	ALA	0	-0.019	-0.007	15.726	0.010	0.010	0.000	0.000	0.000	0.000
27	J	27	ASN	0	-0.060	-0.050	18.155	-0.013	-0.013	0.000	0.000	0.000	0.000
28	J	28	GLY	0	0.038	0.030	14.798	0.019	0.019	0.000	0.000	0.000	0.000
29	J	29	VAL	0	-0.079	-0.035	14.506	0.004	0.004	0.000	0.000	0.000	0.000
30	J	30	ALA	0	0.020	0.024	11.704	-0.011	-0.011	0.000	0.000	0.000	0.000
31	J	31	GLU	-1	-0.799	-0.935	13.455	-0.237	-0.237	0.000	0.000	0.000	0.000
32	J	32	TRP	0	0.003	-0.007	9.338	-0.063	-0.063	0.000	0.000	0.000	0.000
33	J	33	ILE	0	-0.017	0.014	15.843	0.057	0.057	0.000	0.000	0.000	0.000
34	J	34	SER	0	0.082	0.078	19.204	-0.028	-0.028	0.000	0.000	0.000	0.000
35	J	35	SER	0	0.026	-0.001	21.849	0.017	0.017	0.000	0.000	0.000	0.000
36	J	36	ASN	0	-0.026	0.015	24.464	0.023	0.023	0.000	0.000	0.000	0.000
37	J	37	SER	0	0.053	0.005	26.268	-0.011	-0.011	0.000	0.000	0.000	0.000
38	J	38	ARG	1	0.951	0.965	23.905	0.204	0.204	0.000	0.000	0.000	0.000
39	J	39	SER	0	-0.039	-0.037	27.874	0.015	0.015	0.000	0.000	0.000	0.000
40	J	40	GLN	0	0.016	0.034	28.919	0.015	0.015	0.000	0.000	0.000	0.000
41	J	41	ALA	0	-0.037	0.002	23.799	-0.004	-0.004	0.000	0.000	0.000	0.000
42	J	42	TYR	0	0.030	0.005	21.933	0.017	0.017	0.000	0.000	0.000	0.000
43	J	43	LYS	1	0.909	0.971	20.300	0.173	0.173	0.000	0.000	0.000	0.000
44	J	44	VAL	0	0.050	0.023	15.251	0.017	0.017	0.000	0.000	0.000	0.000
45	J	45	THR	0	0.048	0.028	15.622	-0.036	-0.036	0.000	0.000	0.000	0.000
46	J	46	CYS	0	-0.030	-0.028	11.118	0.014	0.014	0.000	0.000	0.000	0.000
47	J	47	SER	0	-0.035	-0.002	12.834	-0.010	-0.010	0.000	0.000	0.000	0.000
48	J	48	VAL	0	0.031	0.024	10.237	0.010	0.010	0.000	0.000	0.000	0.000
49	J	49	ARG	1	0.942	0.970	13.599	0.003	0.003	0.000	0.000	0.000	0.000
50	J	50	GLN	0	0.127	0.047	16.978	0.021	0.021	0.000	0.000	0.000	0.000
51	J	51	SER	0	-0.041	-0.018	18.346	-0.016	-0.016	0.000	0.000	0.000	0.000
52	J	52	SER	0	-0.087	-0.032	21.251	-0.010	-0.010	0.000	0.000	0.000	0.000
53	J	53	ALA	0	0.058	0.022	23.061	0.010	0.010	0.000	0.000	0.000	0.000
54	J	54	GLN	0	-0.008	-0.003	21.428	0.030	0.030	0.000	0.000	0.000	0.000
55	J	55	ASN	0	-0.012	0.003	19.555	0.023	0.023	0.000	0.000	0.000	0.000
56	J	56	ARG	1	0.881	0.957	10.433	-0.350	-0.350	0.000	0.000	0.000	0.000
57	J	57	LYS	1	0.846	0.915	16.882	-0.026	-0.026	0.000	0.000	0.000	0.000
58	J	58	TYR	0	0.049	0.035	8.852	0.104	0.104	0.000	0.000	0.000	0.000
59	J	59	THR	0	-0.041	-0.004	15.435	-0.020	-0.020	0.000	0.000	0.000	0.000
60	J	60	ILE	0	0.021	0.004	13.662	-0.025	-0.025	0.000	0.000	0.000	0.000
61	J	61	LYS	1	0.912	0.944	17.018	0.141	0.141	0.000	0.000	0.000	0.000
62	J	62	VAL	0	0.027	0.019	18.173	-0.038	-0.038	0.000	0.000	0.000	0.000
63	J	63	GLU	-1	-0.948	-0.975	20.666	-0.135	-0.135	0.000	0.000	0.000	0.000
64	J	64	VAL	0	0.007	-0.003	23.526	-0.019	-0.019	0.000	0.000	0.000	0.000
65	J	65	PRO	0	-0.086	-0.040	25.736	0.018	0.018	0.000	0.000	0.000	0.000
66	J	66	LYS	1	0.961	1.001	28.809	0.118	0.118	0.000	0.000	0.000	0.000
67	J	67	VAL	0	-0.017	-0.026	29.709	0.005	0.005	0.000	0.000	0.000	0.000
68	J	68	ALA	0	-0.010	-0.007	32.442	0.004	0.004	0.000	0.000	0.000	0.000
69	J	69	THR	0	0.024	0.011	36.141	-0.004	-0.004	0.000	0.000	0.000	0.000
70	J	70	GLN	0	0.026	0.030	37.724	0.005	0.005	0.000	0.000	0.000	0.000
71	J	71	THR	0	-0.003	-0.006	39.107	0.002	0.002	0.000	0.000	0.000	0.000
72	J	72	VAL	0	-0.034	-0.031	41.212	0.004	0.004	0.000	0.000	0.000	0.000
73	J	73	GLY	0	0.019	-0.001	42.761	-0.001	-0.001	0.000	0.000	0.000	0.000
74	J	74	GLY	0	-0.014	0.007	43.761	0.003	0.003	0.000	0.000	0.000	0.000
75	J	75	VAL	0	-0.006	0.015	41.458	0.000	0.000	0.000	0.000	0.000	0.000
76	J	76	GLU	-1	-0.928	-0.968	39.096	-0.100	-0.100	0.000	0.000	0.000	0.000
77	J	77	LEU	0	-0.033	-0.016	36.085	-0.006	-0.006	0.000	0.000	0.000	0.000
78	J	78	PRO	0	-0.010	0.001	32.547	0.000	0.000	0.000	0.000	0.000	0.000
79	J	79	VAL	0	-0.021	-0.055	32.388	-0.005	-0.005	0.000	0.000	0.000	0.000
80	J	80	ALA	0	-0.032	0.011	30.813	0.001	0.001	0.000	0.000	0.000	0.000
81	J	81	ALA	0	0.017	0.016	32.894	0.005	0.005	0.000	0.000	0.000	0.000
82	J	82	TRP	0	-0.020	-0.017	31.339	0.005	0.005	0.000	0.000	0.000	0.000
83	J	83	ARG	1	0.923	0.963	26.874	0.151	0.151	0.000	0.000	0.000	0.000
84	J	84	SER	0	0.042	0.020	27.362	0.014	0.014	0.000	0.000	0.000	0.000
85	J	85	TYR	0	-0.037	-0.012	25.813	-0.011	-0.011	0.000	0.000	0.000	0.000
86	J	86	LEU	0	0.062	0.049	20.300	0.016	0.016	0.000	0.000	0.000	0.000
87	J	87	ASN	0	-0.002	-0.007	21.895	-0.024	-0.024	0.000	0.000	0.000	0.000
88	J	88	MET	0	0.063	0.005	18.352	-0.001	-0.001	0.000	0.000	0.000	0.000
89	J	89	GLU	-1	-0.944	-0.973	18.714	-0.042	-0.042	0.000	0.000	0.000	0.000
90	J	90	LEU	0	-0.004	0.009	14.837	0.026	0.026	0.000	0.000	0.000	0.000
91	J	91	THR	0	-0.074	-0.028	16.551	0.005	0.005	0.000	0.000	0.000	0.000
92	J	92	ILE	0	0.061	0.030	12.556	-0.021	-0.021	0.000	0.000	0.000	0.000
93	J	93	PRO	0	0.004	0.010	15.529	0.022	0.022	0.000	0.000	0.000	0.000
94	J	94	ILE	0	0.019	-0.020	12.456	-0.001	-0.001	0.000	0.000	0.000	0.000
95	J	95	PHE	0	-0.027	-0.004	13.702	0.087	0.087	0.000	0.000	0.000	0.000
96	J	96	ALA	0	0.008	0.022	15.322	-0.041	-0.041	0.000	0.000	0.000	0.000
97	J	97	THR	0	0.044	0.006	14.347	0.094	0.094	0.000	0.000	0.000	0.000
98	J	98	ASN	0	0.048	0.014	10.362	0.035	0.035	0.000	0.000	0.000	0.000
99	J	99	SER	0	0.060	0.030	11.996	-0.049	-0.049	0.000	0.000	0.000	0.000
100	J	100	ASP	-1	-0.843	-0.933	14.590	0.122	0.122	0.000	0.000	0.000	0.000
101	J	101	CYS	0	-0.018	0.000	11.263	-0.032	-0.032	0.000	0.000	0.000	0.000
102	J	102	GLU	-1	-0.914	-0.945	12.118	-0.031	-0.031	0.000	0.000	0.000	0.000
103	J	103	LEU	0	-0.003	-0.006	13.610	-0.060	-0.060	0.000	0.000	0.000	0.000
104	J	104	ILE	0	-0.001	-0.023	14.885	-0.025	-0.025	0.000	0.000	0.000	0.000
105	J	105	VAL	0	-0.015	0.002	11.221	-0.031	-0.031	0.000	0.000	0.000	0.000
106	J	106	LYS	1	0.999	0.987	14.251	0.099	0.099	0.000	0.000	0.000	0.000
107	J	107	ALA	0	-0.003	0.015	17.246	-0.001	-0.001	0.000	0.000	0.000	0.000
108	J	108	MET	0	-0.125	-0.050	13.520	0.004	0.004	0.000	0.000	0.000	0.000
109	J	109	GLN	0	0.010	0.005	16.600	-0.005	-0.005	0.000	0.000	0.000	0.000
110	J	110	GLY	0	-0.003	0.006	18.519	0.005	0.005	0.000	0.000	0.000	0.000
111	J	111	LEU	0	-0.061	-0.018	21.102	0.016	0.016	0.000	0.000	0.000	0.000
112	J	112	LEU	0	-0.079	-0.052	20.715	0.010	0.010	0.000	0.000	0.000	0.000
113	J	113	LYS	1	1.001	1.010	22.071	0.123	0.123	0.000	0.000	0.000	0.000
114	J	114	ASP	-1	-0.926	-0.983	24.061	-0.154	-0.154	0.000	0.000	0.000	0.000
115	J	115	GLY	0	0.047	0.040	26.580	0.008	0.008	0.000	0.000	0.000	0.000
116	J	116	ASN	0	-0.016	-0.018	26.980	0.007	0.007	0.000	0.000	0.000	0.000
117	J	117	PRO	0	0.014	-0.015	27.752	0.000	0.000	0.000	0.000	0.000	0.000
118	J	118	ILE	0	0.057	0.023	26.099	-0.002	-0.002	0.000	0.000	0.000	0.000
119	J	119	PRO	0	-0.033	-0.025	25.647	0.000	0.000	0.000	0.000	0.000	0.000
120	J	120	SER	0	0.044	0.014	27.532	-0.006	-0.006	0.000	0.000	0.000	0.000
121	J	121	ALA	0	-0.026	-0.036	30.778	0.007	0.007	0.000	0.000	0.000	0.000
122	J	122	ILE	0	-0.051	-0.044	27.699	0.005	0.005	0.000	0.000	0.000	0.000
123	J	123	ALA	0	0.045	0.028	30.081	-0.002	-0.002	0.000	0.000	0.000	0.000
124	J	124	ALA	0	0.021	0.017	31.573	0.001	0.001	0.000	0.000	0.000	0.000
125	J	125	ASN	0	-0.012	-0.019	34.205	0.003	0.003	0.000	0.000	0.000	0.000
126	J	126	SER	0	-0.044	-0.030	35.449	0.004	0.004	0.000	0.000	0.000	0.000
127	J	127	GLY	0	-0.010	0.004	38.660	0.004	0.004	0.000	0.000	0.000	0.000
128	J	128	ILE	0	-0.057	-0.005	34.556	0.002	0.002	0.000	0.000	0.000	0.000
129	J	129	TYR	0	-0.073	-0.008	33.421	0.001	0.001	0.000	0.000	0.000	0.000
130	J	130	ALA	0	0.017	-0.064	32.782	0.005	0.005	0.000	0.000	0.000	0.000
131	J	131	ASN	0	0.135	-0.028	28.839	-0.008	-0.008	0.000	0.000	0.000	0.000
132	J	132	PHE	0	-0.012	0.052	31.625	0.006	0.006	0.000	0.000	0.000	0.000
133	J	133	THR	0	-0.031	0.002	29.341	-0.003	-0.003	0.000	0.000	0.000	0.000
134	J	134	GLN	0	0.002	-0.004	29.818	0.007	0.007	0.000	0.000	0.000	0.000
135	J	135	PHE	0	0.009	-0.011	25.003	-0.008	-0.008	0.000	0.000	0.000	0.000
136	J	136	VAL	0	0.016	0.024	25.139	0.007	0.007	0.000	0.000	0.000	0.000
137	J	137	LEU	0	-0.052	-0.015	21.707	-0.007	-0.007	0.000	0.000	0.000	0.000
138	J	138	VAL	0	0.003	0.005	19.836	-0.014	-0.014	0.000	0.000	0.000	0.000
139	J	139	ASP	-1	-0.935	-0.964	20.823	-0.103	-0.103	0.000	0.000	0.000	0.000
140	J	140	ASN	0	-0.006	-0.016	20.820	-0.011	-0.011	0.000	0.000	0.000	0.000
141	J	141	GLY	0	0.016	0.016	22.100	-0.005	-0.005	0.000	0.000	0.000	0.000
142	J	142	GLY	0	-0.029	-0.009	24.600	0.006	0.006	0.000	0.000	0.000	0.000
143	J	143	THR	0	-0.037	-0.027	26.686	0.008	0.008	0.000	0.000	0.000	0.000
144	J	144	GLY	0	0.050	0.027	26.005	0.003	0.003	0.000	0.000	0.000	0.000
145	J	145	ASP	-1	-0.914	-0.953	25.588	-0.033	-0.033	0.000	0.000	0.000	0.000
146	J	146	VAL	0	-0.017	-0.010	24.850	0.009	0.009	0.000	0.000	0.000	0.000
147	J	147	THR	0	0.014	0.008	27.392	-0.010	-0.010	0.000	0.000	0.000	0.000
148	J	148	VAL	0	-0.015	-0.029	28.290	0.008	0.008	0.000	0.000	0.000	0.000
149	J	149	ALA	0	0.031	0.035	31.403	-0.006	-0.006	0.000	0.000	0.000	0.000
150	J	150	PRO	0	-0.002	-0.005	34.160	0.002	0.002	0.000	0.000	0.000	0.000
151	J	151	SER	0	0.006	-0.017	36.406	0.002	0.002	0.000	0.000	0.000	0.000
152	J	152	ASN	0	0.003	0.003	38.765	-0.001	-0.001	0.000	0.000	0.000	0.000
153	J	153	PHE	0	0.032	0.013	39.231	-0.003	-0.003	0.000	0.000	0.000	0.000
154	J	154	ALA	0	0.017	0.018	40.710	0.000	0.000	0.000	0.000	0.000	0.000
155	J	155	ASN	0	-0.006	-0.018	40.686	-0.001	-0.001	0.000	0.000	0.000	0.000
156	J	156	GLY	0	-0.004	0.008	40.494	-0.002	-0.002	0.000	0.000	0.000	0.000
157	J	157	VAL	0	-0.059	-0.014	35.219	-0.004	-0.004	0.000	0.000	0.000	0.000
158	J	158	ALA	0	-0.023	-0.002	34.770	0.004	0.004	0.000	0.000	0.000	0.000
159	J	159	GLU	-1	-0.954	-1.005	32.673	-0.006	-0.006	0.000	0.000	0.000	0.000
160	J	160	TRP	0	-0.002	0.000	27.374	0.006	0.006	0.000	0.000	0.000	0.000
161	J	161	ILE	0	-0.035	0.005	30.243	0.000	0.000	0.000	0.000	0.000	0.000
162	J	162	SER	0	0.029	0.020	28.176	0.001	0.001	0.000	0.000	0.000	0.000
163	J	163	SER	0	0.007	0.007	30.917	0.003	0.003	0.000	0.000	0.000	0.000
164	J	164	ASN	0	0.002	-0.005	29.427	0.004	0.004	0.000	0.000	0.000	0.000
165	J	165	SER	0	0.022	0.028	32.960	-0.003	-0.003	0.000	0.000	0.000	0.000
166	J	166	ARG	1	0.962	0.979	33.113	-0.013	-0.013	0.000	0.000	0.000	0.000
167	J	167	SER	0	-0.017	-0.045	32.161	-0.002	-0.002	0.000	0.000	0.000	0.000
168	J	168	GLN	0	-0.052	-0.037	29.445	0.004	0.004	0.000	0.000	0.000	0.000
169	J	169	ALA	0	0.032	0.045	28.456	0.004	0.004	0.000	0.000	0.000	0.000
170	J	170	TYR	0	0.023	-0.029	21.965	0.001	0.001	0.000	0.000	0.000	0.000
171	J	171	LYS	1	0.919	0.967	26.580	-0.011	-0.011	0.000	0.000	0.000	0.000
172	J	172	VAL	0	-0.001	0.009	25.522	-0.003	-0.003	0.000	0.000	0.000	0.000
173	J	173	THR	0	-0.072	-0.058	27.947	0.003	0.003	0.000	0.000	0.000	0.000
174	J	174	CYM	-1	-0.772	-0.782	29.080	-0.073	-0.073	0.000	0.000	0.000	0.000
175	J	175	SER	0	-0.108	-0.115	31.277	0.008	0.008	0.000	0.000	0.000	0.000
176	J	176	VAL	0	0.066	0.006	33.257	-0.005	-0.005	0.000	0.000	0.000	0.000
177	J	177	ARG	1	0.932	0.960	35.580	0.042	0.042	0.000	0.000	0.000	0.000
178	J	178	GLN	0	0.021	0.015	37.272	-0.003	-0.003	0.000	0.000	0.000	0.000
179	J	179	SER	0	-0.056	-0.025	36.561	0.002	0.002	0.000	0.000	0.000	0.000
180	J	180	SER	0	-0.002	-0.013	38.659	0.002	0.002	0.000	0.000	0.000	0.000
181	J	181	ALA	0	0.028	0.004	40.864	-0.001	-0.001	0.000	0.000	0.000	0.000
182	J	182	GLN	0	0.028	0.024	37.981	0.002	0.002	0.000	0.000	0.000	0.000
183	J	183	ASN	0	0.007	0.006	34.855	-0.008	-0.008	0.000	0.000	0.000	0.000
184	J	184	ARG	1	0.964	0.989	35.107	0.083	0.083	0.000	0.000	0.000	0.000
185	J	185	LYS	1	0.920	0.959	31.766	0.056	0.056	0.000	0.000	0.000	0.000
186	J	186	TYR	0	0.084	0.129	29.156	0.008	0.008	0.000	0.000	0.000	0.000
187	J	187	THR	0	-0.059	-0.030	28.513	-0.007	-0.007	0.000	0.000	0.000	0.000
188	J	188	ILE	0	0.064	0.016	25.934	0.009	0.009	0.000	0.000	0.000	0.000
189	J	189	LYS	1	0.921	0.978	25.485	0.016	0.016	0.000	0.000	0.000	0.000
190	J	190	VAL	0	0.016	0.012	22.200	0.005	0.005	0.000	0.000	0.000	0.000
191	J	191	GLU	-1	-0.953	-0.992	22.402	0.006	0.006	0.000	0.000	0.000	0.000
192	J	192	VAL	0	0.051	0.033	19.425	0.006	0.006	0.000	0.000	0.000	0.000
193	J	193	PRO	0	-0.079	-0.023	20.892	0.020	0.020	0.000	0.000	0.000	0.000
194	J	194	LYS	1	0.831	0.936	19.099	-0.181	-0.181	0.000	0.000	0.000	0.000
195	J	195	VAL	0	-0.081	-0.050	20.779	0.005	0.005	0.000	0.000	0.000	0.000
196	J	196	ALA	0	0.083	0.051	18.366	-0.010	-0.010	0.000	0.000	0.000	0.000
197	J	197	THR	0	-0.048	-0.017	19.424	0.005	0.005	0.000	0.000	0.000	0.000
198	J	198	GLN	0	0.037	-0.002	21.016	-0.019	-0.019	0.000	0.000	0.000	0.000
199	J	199	THR	0	0.026	0.027	23.443	0.000	0.000	0.000	0.000	0.000	0.000
200	J	200	VAL	0	0.035	0.002	25.848	-0.008	-0.008	0.000	0.000	0.000	0.000
201	J	201	GLY	0	-0.010	0.010	27.658	-0.004	-0.004	0.000	0.000	0.000	0.000
202	J	202	GLY	0	0.026	0.004	28.512	-0.005	-0.005	0.000	0.000	0.000	0.000
203	J	203	VAL	0	0.030	0.012	30.205	0.005	0.005	0.000	0.000	0.000	0.000
204	J	204	GLU	-1	-0.949	-0.966	25.906	0.156	0.156	0.000	0.000	0.000	0.000
205	J	205	LEU	0	-0.058	-0.048	25.043	0.009	0.009	0.000	0.000	0.000	0.000
206	J	206	PRO	0	-0.048	-0.022	23.751	0.014	0.014	0.000	0.000	0.000	0.000
207	J	207	VAL	0	0.001	0.037	21.633	0.024	0.024	0.000	0.000	0.000	0.000
208	J	208	ALA	0	0.015	-0.010	20.202	-0.008	-0.008	0.000	0.000	0.000	0.000
209	J	209	ALA	0	0.020	0.011	18.967	0.005	0.005	0.000	0.000	0.000	0.000
210	J	210	TRP	0	0.010	-0.017	21.099	-0.018	-0.018	0.000	0.000	0.000	0.000
211	J	211	ARG	1	0.891	0.950	22.182	-0.069	-0.069	0.000	0.000	0.000	0.000
212	J	212	SER	0	0.062	0.004	19.053	0.025	0.025	0.000	0.000	0.000	0.000
213	J	213	TYR	0	-0.049	-0.051	20.750	-0.009	-0.009	0.000	0.000	0.000	0.000
214	J	214	LEU	0	0.063	0.072	18.828	0.000	0.000	0.000	0.000	0.000	0.000
215	J	215	ASN	0	-0.020	-0.011	21.555	-0.015	-0.015	0.000	0.000	0.000	0.000
216	J	216	MET	0	0.025	0.030	22.552	-0.019	-0.019	0.000	0.000	0.000	0.000
217	J	217	GLU	-1	-0.972	-0.973	24.947	-0.049	-0.049	0.000	0.000	0.000	0.000
218	J	218	LEU	0	0.001	-0.003	25.518	-0.007	-0.007	0.000	0.000	0.000	0.000
219	J	219	THR	0	-0.063	-0.041	27.656	0.012	0.012	0.000	0.000	0.000	0.000
220	J	220	ILE	0	0.020	0.018	29.992	-0.008	-0.008	0.000	0.000	0.000	0.000
221	J	221	PRO	0	-0.018	-0.017	32.170	0.009	0.009	0.000	0.000	0.000	0.000
222	J	222	ILE	0	-0.050	-0.023	35.412	-0.003	-0.003	0.000	0.000	0.000	0.000
223	J	223	PHE	0	-0.006	-0.002	37.606	0.002	0.002	0.000	0.000	0.000	0.000
224	J	224	ALA	0	-0.033	0.011	34.423	-0.003	-0.003	0.000	0.000	0.000	0.000
225	J	225	THR	0	0.017	-0.013	35.689	0.005	0.005	0.000	0.000	0.000	0.000
226	J	226	ASN	0	0.033	0.001	35.287	-0.002	-0.002	0.000	0.000	0.000	0.000
227	J	227	SER	0	0.059	0.029	34.132	-0.003	-0.003	0.000	0.000	0.000	0.000
228	J	228	ASP	-1	-0.856	-0.937	32.071	-0.139	-0.139	0.000	0.000	0.000	0.000
229	J	229	CYS	0	-0.058	-0.034	30.692	-0.008	-0.008	0.000	0.000	0.000	0.000
230	J	230	GLU	-1	-0.902	-0.940	29.490	-0.146	-0.146	0.000	0.000	0.000	0.000
231	J	231	LEU	0	-0.020	-0.013	26.357	-0.016	-0.016	0.000	0.000	0.000	0.000
232	J	232	ILE	0	-0.012	-0.006	25.603	-0.018	-0.018	0.000	0.000	0.000	0.000
233	J	233	VAL	0	0.014	0.034	24.726	-0.014	-0.014	0.000	0.000	0.000	0.000
234	J	234	LYS	1	0.949	0.971	23.360	0.178	0.178	0.000	0.000	0.000	0.000
235	J	235	ALA	0	0.011	0.015	21.173	-0.034	-0.034	0.000	0.000	0.000	0.000
236	J	236	MET	0	-0.052	-0.013	19.877	-0.020	-0.020	0.000	0.000	0.000	0.000
237	J	237	GLN	0	0.042	0.012	19.150	0.002	0.002	0.000	0.000	0.000	0.000
238	J	238	GLY	0	-0.031	-0.008	17.901	-0.031	-0.031	0.000	0.000	0.000	0.000
239	J	239	LEU	0	-0.037	-0.017	14.955	-0.072	-0.072	0.000	0.000	0.000	0.000
240	J	240	LEU	0	-0.002	-0.039	13.899	-0.093	-0.093	0.000	0.000	0.000	0.000
241	J	241	LYS	1	0.984	1.000	14.844	0.513	0.513	0.000	0.000	0.000	0.000
242	J	242	ASP	-1	-0.901	-0.965	12.357	-0.651	-0.651	0.000	0.000	0.000	0.000
243	J	243	GLY	0	0.006	0.009	9.928	0.027	0.027	0.000	0.000	0.000	0.000
244	J	244	ASN	0	0.013	0.013	9.694	-0.310	-0.310	0.000	0.000	0.000	0.000
245	J	245	PRO	0	-0.023	-0.014	7.039	-0.054	-0.054	0.000	0.000	0.000	0.000
246	J	246	ILE	0	-0.006	0.002	7.693	0.009	0.009	0.000	0.000	0.000	0.000
247	J	247	PRO	0	-0.015	-0.008	9.946	0.096	0.096	0.000	0.000	0.000	0.000
248	J	248	SER	0	0.031	0.006	5.742	-0.111	-0.111	0.000	0.000	0.000	0.000
249	J	249	ALA	0	0.014	0.012	5.225	0.153	0.153	0.000	0.000	0.000	0.000
250	J	250	ILE	0	-0.104	-0.051	6.227	0.546	0.546	0.000	0.000	0.000	0.000
251	J	251	ALA	0	0.055	0.019	7.608	0.143	0.143	0.000	0.000	0.000	0.000
252	J	252	ALA	0	0.025	0.019	4.997	0.204	0.204	0.000	0.000	0.000	0.000
253	J	253	ASN	0	-0.029	-0.017	7.090	0.216	0.216	0.000	0.000	0.000	0.000
254	J	254	SER	0	-0.042	-0.025	4.957	0.665	0.665	0.000	0.000	0.000	0.000
255	J	255	GLY	0	0.018	0.011	6.630	-0.446	-0.446	0.000	0.000	0.000	0.000
256	J	256	ILE	0	-0.010	-0.010	4.782	-0.431	-0.299	-0.001	-0.009	-0.122	0.000
257	J	257	TYR	0	0.029	0.023	4.158	-0.326	-0.225	0.001	-0.031	-0.071	0.000

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