FMO DATABASE

FMODB ID: M3KQZ

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:

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	257
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3129487.765531
FMO2-HF: Nuclear repulsion	3033266.280555
FMO2-HF: Total energy	-96221.484976
FMO2-MP2: Total energy	-96501.511091

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.
-6.229	-6.166	7.978	-4.222	-3.819	-0.025

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 : 0.026 / 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	J	3	ASN	0	0.026	0.013	1.945	-7.036	-7.310	7.981	-4.180	-3.528	-0.025
4	J	4	PHE	0	-0.005	-0.004	4.635	1.028	1.196	-0.001	-0.025	-0.142	0.000
5	J	5	THR	0	0.033	0.028	8.054	0.248	0.248	0.000	0.000	0.000	0.000
6	J	6	GLN	0	-0.025	-0.024	10.399	0.098	0.098	0.000	0.000	0.000	0.000
7	J	7	PHE	0	-0.003	0.006	12.086	0.053	0.053	0.000	0.000	0.000	0.000
8	J	8	VAL	0	-0.007	-0.010	14.086	0.058	0.058	0.000	0.000	0.000	0.000
9	J	9	LEU	0	-0.035	-0.010	17.227	0.003	0.003	0.000	0.000	0.000	0.000
10	J	10	VAL	0	0.012	-0.016	18.423	0.035	0.035	0.000	0.000	0.000	0.000
11	J	11	ASP	-1	-0.839	-0.895	19.895	-0.337	-0.337	0.000	0.000	0.000	0.000
12	J	12	ASN	0	-0.051	-0.034	22.512	0.032	0.032	0.000	0.000	0.000	0.000
13	J	13	GLY	0	-0.027	-0.006	25.250	0.017	0.017	0.000	0.000	0.000	0.000
14	J	14	GLY	0	-0.013	0.002	25.046	0.007	0.007	0.000	0.000	0.000	0.000
15	J	15	THR	0	-0.065	-0.036	25.995	0.004	0.004	0.000	0.000	0.000	0.000
16	J	16	GLY	0	0.030	0.008	27.890	0.004	0.004	0.000	0.000	0.000	0.000
17	J	17	ASP	-1	-0.780	-0.880	22.374	-0.279	-0.279	0.000	0.000	0.000	0.000
18	J	18	VAL	0	-0.016	0.005	21.050	-0.010	-0.010	0.000	0.000	0.000	0.000
19	J	19	THR	0	-0.009	-0.009	18.274	-0.041	-0.041	0.000	0.000	0.000	0.000
20	J	20	VAL	0	-0.046	-0.038	15.398	0.049	0.049	0.000	0.000	0.000	0.000
21	J	21	ALA	0	0.030	0.019	15.437	-0.096	-0.096	0.000	0.000	0.000	0.000
22	J	22	PRO	0	-0.018	-0.004	11.310	0.055	0.055	0.000	0.000	0.000	0.000
23	J	23	SER	0	0.004	-0.005	11.005	0.045	0.045	0.000	0.000	0.000	0.000
24	J	24	ASN	0	0.014	0.005	12.781	0.130	0.130	0.000	0.000	0.000	0.000
25	J	25	PHE	0	-0.038	-0.026	14.380	-0.005	-0.005	0.000	0.000	0.000	0.000
26	J	26	ALA	0	0.061	0.023	16.397	-0.001	-0.001	0.000	0.000	0.000	0.000
27	J	27	ASN	0	-0.041	-0.039	17.772	-0.006	-0.006	0.000	0.000	0.000	0.000
28	J	28	GLY	0	0.043	0.037	14.986	0.028	0.028	0.000	0.000	0.000	0.000
29	J	29	VAL	0	-0.095	-0.050	14.602	0.022	0.022	0.000	0.000	0.000	0.000
30	J	30	ALA	0	0.005	0.029	11.231	-0.020	-0.020	0.000	0.000	0.000	0.000
31	J	31	GLU	-1	-0.783	-0.942	13.284	-0.240	-0.240	0.000	0.000	0.000	0.000
32	J	32	TRP	0	-0.002	0.004	9.058	-0.063	-0.063	0.000	0.000	0.000	0.000
33	J	33	ILE	0	-0.022	0.001	15.688	0.070	0.070	0.000	0.000	0.000	0.000
34	J	34	SER	0	0.054	0.037	19.302	-0.019	-0.019	0.000	0.000	0.000	0.000
35	J	35	SER	0	0.023	0.007	21.638	0.009	0.009	0.000	0.000	0.000	0.000
36	J	36	ASN	0	-0.015	0.009	23.988	0.019	0.019	0.000	0.000	0.000	0.000
37	J	37	SER	0	0.080	0.020	26.219	-0.014	-0.014	0.000	0.000	0.000	0.000
38	J	38	ARG	1	0.920	0.941	23.620	0.228	0.228	0.000	0.000	0.000	0.000
39	J	39	SER	0	-0.003	0.009	27.776	0.007	0.007	0.000	0.000	0.000	0.000
40	J	40	GLN	0	0.035	0.022	29.081	0.014	0.014	0.000	0.000	0.000	0.000
41	J	41	ALA	0	-0.049	-0.005	23.718	-0.005	-0.005	0.000	0.000	0.000	0.000
42	J	42	TYR	0	0.037	0.008	21.983	0.014	0.014	0.000	0.000	0.000	0.000
43	J	43	LYS	1	0.895	0.956	20.074	0.168	0.168	0.000	0.000	0.000	0.000
44	J	44	VAL	0	0.013	0.001	14.966	0.027	0.027	0.000	0.000	0.000	0.000
45	J	45	THR	0	-0.032	0.003	15.506	-0.026	-0.026	0.000	0.000	0.000	0.000
46	J	46	CYS	0	0.030	0.011	11.151	0.049	0.049	0.000	0.000	0.000	0.000
47	J	47	SER	0	-0.007	-0.004	13.369	-0.011	-0.011	0.000	0.000	0.000	0.000
48	J	48	VAL	0	0.023	0.002	10.121	0.024	0.024	0.000	0.000	0.000	0.000
49	J	49	ARG	1	0.869	0.923	13.598	-0.055	-0.055	0.000	0.000	0.000	0.000
50	J	50	GLN	0	0.053	0.013	16.899	0.032	0.032	0.000	0.000	0.000	0.000
51	J	51	SER	0	-0.028	-0.010	18.514	-0.026	-0.026	0.000	0.000	0.000	0.000
52	J	52	SER	0	0.011	0.002	21.526	-0.019	-0.019	0.000	0.000	0.000	0.000
53	J	53	ALA	0	0.006	0.004	21.901	0.023	0.023	0.000	0.000	0.000	0.000
54	J	54	GLN	0	-0.003	-0.004	21.183	0.026	0.026	0.000	0.000	0.000	0.000
55	J	55	ASN	0	-0.037	-0.011	20.009	0.044	0.044	0.000	0.000	0.000	0.000
56	J	56	ARG	1	0.868	0.940	10.790	-0.624	-0.624	0.000	0.000	0.000	0.000
57	J	57	LYS	1	0.863	0.914	17.318	-0.082	-0.082	0.000	0.000	0.000	0.000
58	J	58	TYR	0	0.026	0.020	8.844	0.038	0.038	0.000	0.000	0.000	0.000
59	J	59	THR	0	-0.074	-0.026	15.248	-0.008	-0.008	0.000	0.000	0.000	0.000
60	J	60	ILE	0	0.040	0.020	13.782	-0.024	-0.024	0.000	0.000	0.000	0.000
61	J	61	LYS	1	0.859	0.907	17.101	0.107	0.107	0.000	0.000	0.000	0.000
62	J	62	VAL	0	0.027	0.016	18.290	-0.035	-0.035	0.000	0.000	0.000	0.000
63	J	63	GLU	-1	-0.901	-0.918	20.771	-0.113	-0.113	0.000	0.000	0.000	0.000
64	J	64	VAL	0	0.015	-0.007	23.529	-0.021	-0.021	0.000	0.000	0.000	0.000
65	J	65	PRO	0	-0.041	-0.020	25.564	0.018	0.018	0.000	0.000	0.000	0.000
66	J	66	LYS	1	0.861	0.927	28.782	0.098	0.098	0.000	0.000	0.000	0.000
67	J	67	VAL	0	-0.041	-0.036	29.071	0.004	0.004	0.000	0.000	0.000	0.000
68	J	68	ALA	0	-0.008	-0.002	31.989	0.003	0.003	0.000	0.000	0.000	0.000
69	J	69	THR	0	0.021	0.009	35.723	-0.004	-0.004	0.000	0.000	0.000	0.000
70	J	70	GLN	0	0.023	0.035	37.130	0.008	0.008	0.000	0.000	0.000	0.000
71	J	71	THR	0	0.063	0.022	38.970	0.002	0.002	0.000	0.000	0.000	0.000
72	J	72	VAL	0	-0.094	-0.047	40.958	0.004	0.004	0.000	0.000	0.000	0.000
73	J	73	GLY	0	0.033	-0.003	42.223	-0.002	-0.002	0.000	0.000	0.000	0.000
74	J	74	GLY	0	-0.032	0.005	43.360	0.002	0.002	0.000	0.000	0.000	0.000
75	J	75	VAL	0	0.011	0.008	41.184	-0.001	-0.001	0.000	0.000	0.000	0.000
76	J	76	GLU	-1	-0.930	-0.959	38.947	-0.102	-0.102	0.000	0.000	0.000	0.000
77	J	77	LEU	0	-0.029	-0.018	36.231	-0.007	-0.007	0.000	0.000	0.000	0.000
78	J	78	PRO	0	0.007	0.004	32.380	0.001	0.001	0.000	0.000	0.000	0.000
79	J	79	VAL	0	-0.055	-0.056	32.313	-0.008	-0.008	0.000	0.000	0.000	0.000
80	J	80	ALA	0	-0.015	0.016	30.939	0.005	0.005	0.000	0.000	0.000	0.000
81	J	81	ALA	0	0.005	0.010	32.965	0.004	0.004	0.000	0.000	0.000	0.000
82	J	82	TRP	0	-0.011	-0.002	31.290	0.005	0.005	0.000	0.000	0.000	0.000
83	J	83	ARG	1	0.855	0.900	25.914	0.143	0.143	0.000	0.000	0.000	0.000
84	J	84	SER	0	0.042	0.024	27.519	0.014	0.014	0.000	0.000	0.000	0.000
85	J	85	TYR	0	-0.030	-0.016	25.863	-0.012	-0.012	0.000	0.000	0.000	0.000
86	J	86	LEU	0	0.046	0.031	20.337	0.018	0.018	0.000	0.000	0.000	0.000
87	J	87	ASN	0	0.010	-0.004	21.988	-0.015	-0.015	0.000	0.000	0.000	0.000
88	J	88	MET	0	0.053	0.034	18.385	0.011	0.011	0.000	0.000	0.000	0.000
89	J	89	GLU	-1	-0.810	-0.884	19.401	0.030	0.030	0.000	0.000	0.000	0.000
90	J	90	LEU	0	0.084	0.042	14.169	0.014	0.014	0.000	0.000	0.000	0.000
91	J	91	THR	0	-0.066	-0.051	16.680	0.025	0.025	0.000	0.000	0.000	0.000
92	J	92	ILE	0	0.015	0.023	12.660	-0.012	-0.012	0.000	0.000	0.000	0.000
93	J	93	PRO	0	0.044	0.017	15.474	0.000	0.000	0.000	0.000	0.000	0.000
94	J	94	ILE	0	0.018	-0.006	12.899	0.021	0.021	0.000	0.000	0.000	0.000
95	J	95	PHE	0	-0.022	0.005	14.264	0.104	0.104	0.000	0.000	0.000	0.000
96	J	96	ALA	0	0.007	0.009	15.369	-0.069	-0.069	0.000	0.000	0.000	0.000
97	J	97	THR	0	0.044	0.008	14.285	0.128	0.128	0.000	0.000	0.000	0.000
98	J	98	ASN	0	0.050	0.020	9.544	-0.089	-0.089	0.000	0.000	0.000	0.000
99	J	99	SER	0	0.085	0.041	12.194	-0.039	-0.039	0.000	0.000	0.000	0.000
100	J	100	ASP	-1	-0.805	-0.909	14.908	0.260	0.260	0.000	0.000	0.000	0.000
101	J	101	CYS	0	-0.046	-0.003	11.164	-0.049	-0.049	0.000	0.000	0.000	0.000
102	J	102	GLU	-1	-0.860	-0.918	12.170	0.182	0.182	0.000	0.000	0.000	0.000
103	J	103	LEU	0	-0.016	-0.002	13.600	-0.080	-0.080	0.000	0.000	0.000	0.000
104	J	104	ILE	0	-0.011	-0.011	14.884	-0.049	-0.049	0.000	0.000	0.000	0.000
105	J	105	VAL	0	0.006	0.007	10.826	-0.046	-0.046	0.000	0.000	0.000	0.000
106	J	106	LYS	1	0.929	0.952	14.234	-0.148	-0.148	0.000	0.000	0.000	0.000
107	J	107	ALA	0	-0.031	-0.013	17.339	-0.026	-0.026	0.000	0.000	0.000	0.000
108	J	108	MET	0	-0.092	-0.047	13.626	-0.012	-0.012	0.000	0.000	0.000	0.000
109	J	109	GLN	0	0.034	0.022	16.136	-0.005	-0.005	0.000	0.000	0.000	0.000
110	J	110	GLY	0	0.030	0.009	18.332	-0.006	-0.006	0.000	0.000	0.000	0.000
111	J	111	LEU	0	-0.065	-0.031	20.418	0.000	0.000	0.000	0.000	0.000	0.000
112	J	112	LEU	0	-0.075	-0.052	21.297	0.002	0.002	0.000	0.000	0.000	0.000
113	J	113	LYS	1	0.884	0.935	22.345	0.036	0.036	0.000	0.000	0.000	0.000
114	J	114	ASP	-1	-0.878	-0.960	23.422	-0.114	-0.114	0.000	0.000	0.000	0.000
115	J	115	GLY	0	-0.008	0.002	25.924	0.010	0.010	0.000	0.000	0.000	0.000
116	J	116	ASN	0	-0.021	0.006	25.450	0.015	0.015	0.000	0.000	0.000	0.000
117	J	117	PRO	0	-0.002	0.001	27.353	-0.004	-0.004	0.000	0.000	0.000	0.000
118	J	118	ILE	0	0.031	0.000	25.547	-0.002	-0.002	0.000	0.000	0.000	0.000
119	J	119	PRO	0	0.014	0.011	25.503	-0.002	-0.002	0.000	0.000	0.000	0.000
120	J	120	SER	0	0.032	-0.007	27.530	-0.005	-0.005	0.000	0.000	0.000	0.000
121	J	121	ALA	0	-0.046	-0.018	30.994	0.001	0.001	0.000	0.000	0.000	0.000
122	J	122	ILE	0	-0.026	-0.026	27.867	0.001	0.001	0.000	0.000	0.000	0.000
123	J	123	ALA	0	0.037	0.033	30.011	-0.001	-0.001	0.000	0.000	0.000	0.000
124	J	124	ALA	0	0.025	0.011	31.537	-0.001	-0.001	0.000	0.000	0.000	0.000
125	J	125	ASN	0	-0.041	-0.023	34.113	0.003	0.003	0.000	0.000	0.000	0.000
126	J	126	SER	0	-0.026	-0.016	35.519	0.004	0.004	0.000	0.000	0.000	0.000
127	J	127	GLY	0	-0.032	-0.017	38.803	0.003	0.003	0.000	0.000	0.000	0.000
128	J	128	ILE	0	-0.025	-0.004	35.348	0.003	0.003	0.000	0.000	0.000	0.000
129	J	129	TYR	0	-0.023	0.004	33.859	-0.001	-0.001	0.000	0.000	0.000	0.000
130	J	130	ALA	0	-0.012	-0.010	33.555	0.005	0.005	0.000	0.000	0.000	0.000
131	J	131	ASN	0	0.054	-0.047	29.130	-0.008	-0.008	0.000	0.000	0.000	0.000
132	J	132	PHE	0	-0.041	-0.004	31.533	0.005	0.005	0.000	0.000	0.000	0.000
133	J	133	THR	0	-0.022	-0.003	29.474	-0.002	-0.002	0.000	0.000	0.000	0.000
134	J	134	GLN	0	0.000	-0.007	30.243	0.007	0.007	0.000	0.000	0.000	0.000
135	J	135	PHE	0	0.028	0.011	23.591	-0.008	-0.008	0.000	0.000	0.000	0.000
136	J	136	VAL	0	0.022	0.014	25.026	0.008	0.008	0.000	0.000	0.000	0.000
137	J	137	LEU	0	-0.045	-0.004	22.202	-0.005	-0.005	0.000	0.000	0.000	0.000
138	J	138	VAL	0	0.012	-0.002	20.194	-0.002	-0.002	0.000	0.000	0.000	0.000
139	J	139	ASP	-1	-0.832	-0.898	20.661	-0.031	-0.031	0.000	0.000	0.000	0.000
140	J	140	ASN	0	-0.027	-0.030	20.672	0.008	0.008	0.000	0.000	0.000	0.000
141	J	141	GLY	0	-0.038	-0.010	22.118	0.001	0.001	0.000	0.000	0.000	0.000
142	J	142	GLY	0	-0.037	-0.020	24.448	-0.005	-0.005	0.000	0.000	0.000	0.000
143	J	143	THR	0	-0.042	-0.030	26.543	0.003	0.003	0.000	0.000	0.000	0.000
144	J	144	GLY	0	0.042	0.026	25.721	0.007	0.007	0.000	0.000	0.000	0.000
145	J	145	ASP	-1	-0.806	-0.881	25.177	0.053	0.053	0.000	0.000	0.000	0.000
146	J	146	VAL	0	-0.049	-0.020	24.638	0.001	0.001	0.000	0.000	0.000	0.000
147	J	147	THR	0	0.035	0.019	27.004	-0.012	-0.012	0.000	0.000	0.000	0.000
148	J	148	VAL	0	-0.023	-0.034	28.420	0.008	0.008	0.000	0.000	0.000	0.000
149	J	149	ALA	0	0.010	0.024	31.397	-0.007	-0.007	0.000	0.000	0.000	0.000
150	J	150	PRO	0	0.015	0.003	34.351	0.004	0.004	0.000	0.000	0.000	0.000
151	J	151	SER	0	-0.009	-0.015	36.165	0.001	0.001	0.000	0.000	0.000	0.000
152	J	152	ASN	0	0.028	0.019	37.956	-0.004	-0.004	0.000	0.000	0.000	0.000
153	J	153	PHE	0	0.052	0.011	38.842	-0.002	-0.002	0.000	0.000	0.000	0.000
154	J	154	ALA	0	0.011	0.009	40.919	-0.002	-0.002	0.000	0.000	0.000	0.000
155	J	155	ASN	0	-0.026	-0.022	40.667	-0.001	-0.001	0.000	0.000	0.000	0.000
156	J	156	GLY	0	0.032	0.029	40.359	-0.002	-0.002	0.000	0.000	0.000	0.000
157	J	157	VAL	0	-0.086	-0.035	35.458	-0.003	-0.003	0.000	0.000	0.000	0.000
158	J	158	ALA	0	-0.010	0.007	35.761	0.005	0.005	0.000	0.000	0.000	0.000
159	J	159	GLU	-1	-0.830	-0.928	33.146	0.042	0.042	0.000	0.000	0.000	0.000
160	J	160	TRP	0	-0.031	-0.007	27.231	0.001	0.001	0.000	0.000	0.000	0.000
161	J	161	ILE	0	-0.007	-0.011	30.533	0.004	0.004	0.000	0.000	0.000	0.000
162	J	162	SER	0	0.024	0.010	28.683	-0.001	-0.001	0.000	0.000	0.000	0.000
163	J	163	SER	0	0.013	0.021	30.800	-0.001	-0.001	0.000	0.000	0.000	0.000
164	J	164	ASN	0	0.005	-0.012	29.340	-0.002	-0.002	0.000	0.000	0.000	0.000
165	J	165	SER	0	0.035	0.024	33.427	-0.006	-0.006	0.000	0.000	0.000	0.000
166	J	166	ARG	1	0.937	0.948	33.073	-0.043	-0.043	0.000	0.000	0.000	0.000
167	J	167	SER	0	0.019	0.000	32.802	-0.001	-0.001	0.000	0.000	0.000	0.000
168	J	168	GLN	0	-0.074	-0.039	29.526	0.006	0.006	0.000	0.000	0.000	0.000
169	J	169	ALA	0	0.031	0.051	28.442	0.009	0.009	0.000	0.000	0.000	0.000
170	J	170	TYR	0	0.013	-0.028	21.880	0.004	0.004	0.000	0.000	0.000	0.000
171	J	171	LYS	1	0.807	0.919	26.867	-0.062	-0.062	0.000	0.000	0.000	0.000
172	J	172	VAL	0	-0.021	-0.006	25.827	0.003	0.003	0.000	0.000	0.000	0.000
173	J	173	THR	0	-0.042	-0.032	28.186	-0.002	-0.002	0.000	0.000	0.000	0.000
174	J	174	CYM	-1	-0.842	-0.817	29.213	-0.025	-0.025	0.000	0.000	0.000	0.000
175	J	175	SER	0	-0.056	-0.059	31.496	0.004	0.004	0.000	0.000	0.000	0.000
176	J	176	VAL	0	0.045	0.028	33.252	-0.005	-0.005	0.000	0.000	0.000	0.000
177	J	177	ARG	1	0.948	0.981	35.416	0.015	0.015	0.000	0.000	0.000	0.000
178	J	178	GLN	0	0.000	0.001	36.893	-0.003	-0.003	0.000	0.000	0.000	0.000
179	J	179	SER	0	-0.025	-0.024	36.379	0.003	0.003	0.000	0.000	0.000	0.000
180	J	180	SER	0	0.003	-0.008	38.579	0.001	0.001	0.000	0.000	0.000	0.000
181	J	181	ALA	0	0.035	0.014	40.731	0.000	0.000	0.000	0.000	0.000	0.000
182	J	182	GLN	0	-0.003	0.016	37.306	0.000	0.000	0.000	0.000	0.000	0.000
183	J	183	ASN	0	0.023	0.009	34.258	-0.005	-0.005	0.000	0.000	0.000	0.000
184	J	184	ARG	1	0.973	0.994	34.262	0.061	0.061	0.000	0.000	0.000	0.000
185	J	185	LYS	1	0.836	0.912	31.114	0.033	0.033	0.000	0.000	0.000	0.000
186	J	186	TYR	0	0.074	0.043	29.346	0.004	0.004	0.000	0.000	0.000	0.000
187	J	187	THR	0	-0.085	-0.058	28.929	-0.004	-0.004	0.000	0.000	0.000	0.000
188	J	188	ILE	0	0.106	0.005	25.616	0.009	0.009	0.000	0.000	0.000	0.000
189	J	189	LYS	1	0.853	0.937	25.267	-0.020	-0.020	0.000	0.000	0.000	0.000
190	J	190	VAL	0	0.059	0.038	22.130	0.005	0.005	0.000	0.000	0.000	0.000
191	J	191	GLU	-1	-0.873	-0.933	22.540	0.064	0.064	0.000	0.000	0.000	0.000
192	J	192	VAL	0	0.034	0.011	19.522	0.009	0.009	0.000	0.000	0.000	0.000
193	J	193	PRO	0	-0.037	-0.002	21.227	0.025	0.025	0.000	0.000	0.000	0.000
194	J	194	LYS	1	0.794	0.877	19.000	-0.307	-0.307	0.000	0.000	0.000	0.000
195	J	195	VAL	0	-0.037	-0.012	21.025	0.004	0.004	0.000	0.000	0.000	0.000
196	J	196	ALA	0	0.085	0.060	18.597	-0.015	-0.015	0.000	0.000	0.000	0.000
197	J	197	THR	0	-0.035	-0.018	19.603	0.004	0.004	0.000	0.000	0.000	0.000
198	J	198	GLN	0	0.013	0.004	21.202	-0.039	-0.039	0.000	0.000	0.000	0.000
199	J	199	THR	0	0.040	0.027	23.294	0.009	0.009	0.000	0.000	0.000	0.000
200	J	200	VAL	0	0.023	-0.007	25.674	-0.006	-0.006	0.000	0.000	0.000	0.000
201	J	201	GLY	0	0.018	0.022	27.753	-0.008	-0.008	0.000	0.000	0.000	0.000
202	J	202	GLY	0	-0.015	-0.001	28.595	-0.005	-0.005	0.000	0.000	0.000	0.000
203	J	203	VAL	0	0.012	0.000	30.037	0.005	0.005	0.000	0.000	0.000	0.000
204	J	204	GLU	-1	-0.971	-0.986	26.065	0.201	0.201	0.000	0.000	0.000	0.000
205	J	205	LEU	0	-0.022	-0.023	25.316	0.018	0.018	0.000	0.000	0.000	0.000
206	J	206	PRO	0	-0.058	-0.026	24.484	0.013	0.013	0.000	0.000	0.000	0.000
207	J	207	VAL	0	0.013	0.034	20.894	0.035	0.035	0.000	0.000	0.000	0.000
208	J	208	ALA	0	-0.010	-0.010	20.473	-0.023	-0.023	0.000	0.000	0.000	0.000
209	J	209	ALA	0	0.028	0.014	19.314	0.026	0.026	0.000	0.000	0.000	0.000
210	J	210	TRP	0	-0.034	-0.023	21.476	-0.012	-0.012	0.000	0.000	0.000	0.000
211	J	211	ARG	1	0.917	0.958	21.609	-0.144	-0.144	0.000	0.000	0.000	0.000
212	J	212	SER	0	0.030	0.012	19.257	0.026	0.026	0.000	0.000	0.000	0.000
213	J	213	TYR	0	-0.032	-0.032	21.010	-0.016	-0.016	0.000	0.000	0.000	0.000
214	J	214	LEU	0	0.027	0.048	18.679	-0.003	-0.003	0.000	0.000	0.000	0.000
215	J	215	ASN	0	-0.052	-0.043	21.697	-0.019	-0.019	0.000	0.000	0.000	0.000
216	J	216	MET	0	0.009	0.014	21.425	-0.014	-0.014	0.000	0.000	0.000	0.000
217	J	217	GLU	-1	-0.909	-0.945	25.144	-0.018	-0.018	0.000	0.000	0.000	0.000
218	J	218	LEU	0	0.004	0.020	25.787	-0.008	-0.008	0.000	0.000	0.000	0.000
219	J	219	THR	0	-0.063	-0.031	27.344	0.011	0.011	0.000	0.000	0.000	0.000
220	J	220	ILE	0	0.025	0.003	29.708	-0.010	-0.010	0.000	0.000	0.000	0.000
221	J	221	PRO	0	-0.027	-0.016	32.213	0.008	0.008	0.000	0.000	0.000	0.000
222	J	222	ILE	0	-0.012	-0.014	35.462	-0.002	-0.002	0.000	0.000	0.000	0.000
223	J	223	PHE	0	-0.027	-0.008	37.279	0.001	0.001	0.000	0.000	0.000	0.000
224	J	224	ALA	0	-0.017	0.013	34.052	-0.004	-0.004	0.000	0.000	0.000	0.000
225	J	225	THR	0	0.022	-0.010	35.249	0.005	0.005	0.000	0.000	0.000	0.000
226	J	226	ASN	0	0.052	0.014	34.689	-0.004	-0.004	0.000	0.000	0.000	0.000
227	J	227	SER	0	0.046	0.023	33.566	-0.003	-0.003	0.000	0.000	0.000	0.000
228	J	228	ASP	-1	-0.802	-0.874	31.697	-0.115	-0.115	0.000	0.000	0.000	0.000
229	J	229	CYS	0	-0.075	-0.043	30.116	-0.009	-0.009	0.000	0.000	0.000	0.000
230	J	230	GLU	-1	-0.802	-0.889	29.195	-0.120	-0.120	0.000	0.000	0.000	0.000
231	J	231	LEU	0	-0.017	0.001	26.064	-0.011	-0.011	0.000	0.000	0.000	0.000
232	J	232	ILE	0	-0.019	-0.027	25.466	-0.016	-0.016	0.000	0.000	0.000	0.000
233	J	233	VAL	0	-0.016	0.011	24.610	-0.009	-0.009	0.000	0.000	0.000	0.000
234	J	234	LYS	1	0.883	0.932	23.419	0.138	0.138	0.000	0.000	0.000	0.000
235	J	235	ALA	0	0.020	0.017	21.003	-0.025	-0.025	0.000	0.000	0.000	0.000
236	J	236	MET	0	-0.073	-0.032	19.778	-0.015	-0.015	0.000	0.000	0.000	0.000
237	J	237	GLN	0	0.041	0.020	19.356	0.008	0.008	0.000	0.000	0.000	0.000
238	J	238	GLY	0	0.028	0.015	17.667	-0.020	-0.020	0.000	0.000	0.000	0.000
239	J	239	LEU	0	-0.066	-0.038	14.934	-0.072	-0.072	0.000	0.000	0.000	0.000
240	J	240	LEU	0	-0.021	-0.035	13.986	-0.042	-0.042	0.000	0.000	0.000	0.000
241	J	241	LYS	1	0.844	0.923	14.850	0.427	0.427	0.000	0.000	0.000	0.000
242	J	242	ASP	-1	-0.858	-0.941	11.684	-0.368	-0.368	0.000	0.000	0.000	0.000
243	J	243	GLY	0	-0.016	0.000	10.069	-0.007	-0.007	0.000	0.000	0.000	0.000
244	J	244	ASN	0	-0.020	-0.007	9.379	-0.313	-0.313	0.000	0.000	0.000	0.000
245	J	245	PRO	0	-0.028	-0.006	6.974	-0.006	-0.006	0.000	0.000	0.000	0.000
246	J	246	ILE	0	0.004	0.008	7.152	-0.016	-0.016	0.000	0.000	0.000	0.000
247	J	247	PRO	0	0.018	0.016	9.273	0.121	0.121	0.000	0.000	0.000	0.000
248	J	248	SER	0	0.015	-0.010	5.622	-0.137	-0.137	0.000	0.000	0.000	0.000
249	J	249	ALA	0	-0.018	-0.004	4.819	0.431	0.431	0.000	0.000	0.000	0.000
250	J	250	ILE	0	-0.030	-0.018	5.775	0.679	0.679	0.000	0.000	0.000	0.000
251	J	251	ALA	0	0.020	0.002	7.584	0.141	0.141	0.000	0.000	0.000	0.000
252	J	252	ALA	0	-0.003	0.000	5.285	0.146	0.146	0.000	0.000	0.000	0.000
253	J	253	ASN	0	-0.020	-0.006	7.397	0.214	0.214	0.000	0.000	0.000	0.000
254	J	254	SER	0	-0.018	-0.004	4.977	0.305	0.305	0.000	0.000	0.000	0.000
255	J	255	GLY	0	0.007	0.007	6.155	-0.529	-0.529	0.000	0.000	0.000	0.000
256	J	256	ILE	0	-0.004	0.014	4.957	-0.113	0.027	-0.001	-0.007	-0.131	0.000
257	J	257	TYR	0	-0.006	-0.008	4.640	-0.616	-0.587	-0.001	-0.010	-0.018	0.000

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