FMO DATABASE

FMODB ID: LZGZ9

Calculation Name: 1VRD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VRD

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X168

Base Structure: X-ray

Registration Date: 2023-06-22

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	321
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4564943.917357
FMO2-HF: Nuclear repulsion	4444892.332626
FMO2-HF: Total energy	-120051.584731
FMO2-MP2: Total energy	-120400.135919

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:1:MET)

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

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.
-1.668	0.096	0.016	-0.685	-1.093	0.001

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / 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	A	3	GLU	-1	-0.855	-0.913	3.568	-2.426	-0.702	0.017	-0.680	-1.060	0.001
4	A	4	ALA	0	-0.034	-0.027	4.929	0.440	0.480	-0.001	-0.005	-0.033	0.000
5	A	5	LEU	0	0.043	0.026	7.899	0.113	0.113	0.000	0.000	0.000	0.000
6	A	6	THR	0	-0.037	-0.035	11.320	0.041	0.041	0.000	0.000	0.000	0.000
7	A	7	PHE	0	0.043	0.000	14.224	-0.013	-0.013	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.813	-0.883	16.988	-0.002	-0.002	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.782	-0.868	12.247	-0.118	-0.118	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.032	-0.007	15.244	-0.021	-0.021	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.026	-0.008	17.965	0.016	0.016	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.019	-0.015	21.104	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.006	0.001	23.647	0.002	0.002	0.000	0.000	0.000	0.000
14	A	14	PRO	0	-0.035	-0.011	26.035	0.003	0.003	0.000	0.000	0.000	0.000
15	A	15	GLN	0	-0.029	-0.017	27.816	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	16	TYR	0	-0.071	-0.055	31.740	0.000	0.000	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.007	-0.023	34.942	0.001	0.001	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.802	-0.861	37.001	0.000	0.000	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.041	-0.019	37.225	0.001	0.001	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.038	0.026	38.638	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	21	PRO	0	0.057	0.018	36.861	0.001	0.001	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.814	0.888	38.395	0.001	0.001	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.798	-0.881	40.948	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.045	0.008	35.447	0.001	0.001	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.851	0.906	37.525	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	26	ILE	0	0.033	-0.008	34.295	0.000	0.000	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.803	-0.860	34.661	0.007	0.007	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.071	-0.070	30.878	0.000	0.000	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.758	0.821	30.236	-0.020	-0.020	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.039	-0.004	31.209	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	31	THR	0	0.021	-0.025	30.895	0.001	0.001	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.883	0.930	30.726	-0.029	-0.029	0.000	0.000	0.000	0.000
33	A	33	GLN	0	-0.027	-0.016	33.959	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.019	0.012	35.683	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.884	0.925	35.110	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.024	-0.003	32.563	0.000	0.000	0.000	0.000	0.000	0.000
37	A	37	ASN	0	-0.022	-0.030	36.523	0.000	0.000	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.008	-0.001	35.356	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.023	0.004	30.287	0.001	0.001	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.050	-0.013	30.395	0.000	0.000	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.056	0.026	29.919	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.007	-0.031	30.619	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.029	-0.004	28.453	0.001	0.001	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.058	0.051	29.684	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	45	MET	0	-0.063	-0.041	28.406	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.721	-0.852	31.812	0.010	0.010	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.031	-0.015	31.945	0.000	0.000	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.072	-0.033	31.233	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	THR	0	0.022	0.004	33.528	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.780	-0.871	36.290	0.008	0.008	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.008	-0.015	39.830	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.027	-0.002	42.677	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.035	0.016	35.799	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.001	0.003	38.558	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.856	0.923	39.550	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.009	0.003	41.172	0.000	0.000	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.007	-0.003	34.331	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.001	0.016	38.929	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.863	0.928	40.648	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.776	-0.884	39.623	0.004	0.004	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.010	0.013	39.682	0.000	0.000	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.005	0.005	36.004	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.005	-0.018	34.340	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.024	0.017	34.844	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.015	-0.004	31.767	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.022	-0.018	34.501	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	HIS	0	-0.027	-0.023	33.949	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.879	0.925	28.520	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	69	ASN	0	-0.087	-0.031	31.936	0.000	0.000	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.012	-0.005	35.749	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	71	THR	0	0.054	0.018	39.066	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	PRO	0	0.055	0.023	40.488	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.829	-0.898	42.091	0.008	0.008	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.748	-0.819	43.038	0.007	0.007	0.000	0.000	0.000	0.000
75	A	75	GLN	0	-0.014	-0.011	36.044	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.047	0.029	41.640	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.814	0.868	44.220	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	78	GLN	0	-0.019	-0.033	41.972	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.039	0.019	40.861	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.044	-0.028	43.324	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.040	-0.019	46.218	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.024	0.000	41.981	0.000	0.000	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.739	0.833	43.273	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.934	0.974	46.705	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.020	0.007	47.732	0.000	0.000	0.000	0.000	0.000	0.000
86	A	197	ILE	0	0.043	0.004	56.734	0.000	0.000	0.000	0.000	0.000	0.000
87	A	198	MET	0	0.072	0.030	55.436	0.000	0.000	0.000	0.000	0.000	0.000
88	A	199	SER	0	-0.019	-0.005	52.409	0.000	0.000	0.000	0.000	0.000	0.000
89	A	200	VAL	0	-0.032	-0.008	50.790	0.000	0.000	0.000	0.000	0.000	0.000
90	A	201	ILE	0	0.012	0.008	50.535	0.000	0.000	0.000	0.000	0.000	0.000
91	A	202	GLU	-1	-0.898	-0.951	50.576	0.003	0.003	0.000	0.000	0.000	0.000
92	A	203	HIS	0	-0.124	-0.069	45.984	0.000	0.000	0.000	0.000	0.000	0.000
93	A	204	PRO	0	0.022	0.014	46.871	0.000	0.000	0.000	0.000	0.000	0.000
94	A	205	ASN	0	-0.001	-0.009	41.881	0.000	0.000	0.000	0.000	0.000	0.000
95	A	206	ALA	0	-0.006	0.016	42.329	0.000	0.000	0.000	0.000	0.000	0.000
96	A	207	ALA	0	-0.004	0.017	39.675	0.000	0.000	0.000	0.000	0.000	0.000
97	A	208	ARG	1	0.819	0.883	41.748	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	209	ASP	-1	-0.666	-0.807	43.685	0.009	0.009	0.000	0.000	0.000	0.000
99	A	210	GLU	-1	-0.801	-0.888	44.876	0.010	0.010	0.000	0.000	0.000	0.000
100	A	211	LYS	1	0.788	0.886	46.642	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	212	GLY	0	0.014	0.019	48.678	0.000	0.000	0.000	0.000	0.000	0.000
102	A	213	ARG	1	0.772	0.877	45.774	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	214	LEU	0	-0.019	-0.005	43.701	0.000	0.000	0.000	0.000	0.000	0.000
104	A	215	LEU	0	0.001	0.016	38.907	0.000	0.000	0.000	0.000	0.000	0.000
105	A	216	VAL	0	-0.068	-0.043	39.044	0.000	0.000	0.000	0.000	0.000	0.000
106	A	217	GLY	0	0.066	0.022	35.943	0.000	0.000	0.000	0.000	0.000	0.000
107	A	218	ALA	0	-0.039	-0.017	36.055	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	219	ALA	0	-0.007	0.013	31.472	0.001	0.001	0.000	0.000	0.000	0.000
109	A	220	VAL	0	0.031	0.015	32.055	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	221	GLY	0	0.024	0.003	30.258	0.001	0.001	0.000	0.000	0.000	0.000
111	A	222	THR	0	0.020	-0.001	27.986	0.001	0.001	0.000	0.000	0.000	0.000
112	A	223	SER	0	-0.052	-0.035	31.005	0.000	0.000	0.000	0.000	0.000	0.000
113	A	224	PRO	0	0.039	0.006	33.629	0.001	0.001	0.000	0.000	0.000	0.000
114	A	225	GLU	-1	-0.736	-0.812	36.531	0.010	0.010	0.000	0.000	0.000	0.000
115	A	226	THR	0	-0.063	-0.046	33.813	0.000	0.000	0.000	0.000	0.000	0.000
116	A	227	MET	0	0.066	0.018	35.063	0.000	0.000	0.000	0.000	0.000	0.000
117	A	228	GLU	-1	-0.813	-0.886	39.435	0.008	0.008	0.000	0.000	0.000	0.000
118	A	229	ARG	1	0.739	0.840	36.324	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	230	VAL	0	0.020	0.008	36.908	0.000	0.000	0.000	0.000	0.000	0.000
120	A	231	GLU	-1	-0.822	-0.879	39.672	0.010	0.010	0.000	0.000	0.000	0.000
121	A	232	LYS	1	0.786	0.851	43.409	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	233	LEU	0	-0.023	-0.015	38.247	0.000	0.000	0.000	0.000	0.000	0.000
123	A	234	VAL	0	0.021	0.004	41.115	0.000	0.000	0.000	0.000	0.000	0.000
124	A	235	LYS	1	0.816	0.893	43.505	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	236	ALA	0	-0.047	-0.007	44.628	0.000	0.000	0.000	0.000	0.000	0.000
126	A	237	GLY	0	-0.063	-0.024	45.590	0.000	0.000	0.000	0.000	0.000	0.000
127	A	238	VAL	0	-0.030	-0.021	39.041	0.000	0.000	0.000	0.000	0.000	0.000
128	A	239	ASP	-1	-0.766	-0.862	39.505	0.010	0.010	0.000	0.000	0.000	0.000
129	A	240	VAL	0	-0.011	-0.001	33.829	0.001	0.001	0.000	0.000	0.000	0.000
130	A	241	ILE	0	0.025	0.020	33.531	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	242	VAL	0	-0.007	-0.013	28.985	0.001	0.001	0.000	0.000	0.000	0.000
132	A	243	ILE	0	0.028	0.023	28.094	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	244	ASP	-1	-0.824	-0.895	26.942	0.017	0.017	0.000	0.000	0.000	0.000
134	A	245	THR	0	-0.024	-0.030	23.989	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	246	ALA	0	0.013	0.000	20.079	0.001	0.001	0.000	0.000	0.000	0.000
136	A	247	HIS	0	-0.030	-0.025	17.362	0.002	0.002	0.000	0.000	0.000	0.000
137	A	248	GLY	0	0.089	0.042	20.252	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	249	HIS	0	-0.016	0.018	16.124	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	250	SER	0	-0.041	-0.042	19.844	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	251	ARG	1	0.873	0.911	22.398	-0.025	-0.025	0.000	0.000	0.000	0.000
141	A	252	ARG	1	0.936	0.981	21.310	-0.015	-0.015	0.000	0.000	0.000	0.000
142	A	253	VAL	0	-0.006	0.008	24.991	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	254	ILE	0	0.007	0.015	23.504	0.000	0.000	0.000	0.000	0.000	0.000
144	A	255	GLU	-1	-0.740	-0.851	27.649	0.022	0.022	0.000	0.000	0.000	0.000
145	A	256	THR	0	-0.062	-0.036	30.303	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	257	LEU	0	-0.037	-0.031	28.324	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	258	GLU	-1	-0.888	-0.954	30.606	0.032	0.032	0.000	0.000	0.000	0.000
148	A	259	MET	0	-0.027	0.001	33.285	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	260	ILE	0	0.011	-0.006	33.467	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	261	LYS	1	0.806	0.892	34.340	-0.022	-0.022	0.000	0.000	0.000	0.000
151	A	262	ALA	0	-0.006	0.003	36.453	0.000	0.000	0.000	0.000	0.000	0.000
152	A	263	ASP	-1	-0.927	-0.963	39.086	0.015	0.015	0.000	0.000	0.000	0.000
153	A	264	TYR	0	-0.064	-0.050	39.428	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	265	PRO	0	0.021	0.019	38.904	0.001	0.001	0.000	0.000	0.000	0.000
155	A	266	ASP	-1	-0.933	-0.978	38.775	0.017	0.017	0.000	0.000	0.000	0.000
156	A	267	LEU	0	-0.060	-0.013	37.790	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	268	PRO	0	-0.033	-0.017	35.540	0.001	0.001	0.000	0.000	0.000	0.000
158	A	269	VAL	0	0.008	-0.008	31.483	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	270	VAL	0	-0.012	0.002	27.603	0.002	0.002	0.000	0.000	0.000	0.000
160	A	271	ALA	0	0.017	0.012	26.658	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	272	GLY	0	0.038	0.027	22.998	0.001	0.001	0.000	0.000	0.000	0.000
162	A	273	ASN	0	-0.057	-0.016	20.027	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	274	VAL	0	0.012	-0.010	17.931	0.001	0.001	0.000	0.000	0.000	0.000
164	A	275	ALA	0	-0.007	-0.026	13.933	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	276	THR	0	0.008	-0.016	12.138	-0.020	-0.020	0.000	0.000	0.000	0.000
166	A	277	PRO	0	0.070	0.053	13.059	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	278	GLU	-1	-0.720	-0.864	13.936	0.119	0.119	0.000	0.000	0.000	0.000
168	A	279	GLY	0	-0.009	-0.004	16.784	-0.012	-0.012	0.000	0.000	0.000	0.000
169	A	280	THR	0	-0.033	-0.040	18.264	-0.013	-0.013	0.000	0.000	0.000	0.000
170	A	281	GLU	-1	-0.768	-0.865	20.074	0.084	0.084	0.000	0.000	0.000	0.000
171	A	282	ALA	0	-0.032	-0.006	21.321	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	283	LEU	0	0.012	0.005	22.653	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	284	ILE	0	-0.006	-0.001	23.751	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	285	LYS	1	0.786	0.886	23.733	-0.080	-0.080	0.000	0.000	0.000	0.000
175	A	286	ALA	0	0.008	0.020	27.263	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	287	GLY	0	0.037	0.017	29.164	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	288	ALA	0	-0.036	-0.007	27.512	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	289	ASP	-1	-0.757	-0.843	29.605	0.023	0.023	0.000	0.000	0.000	0.000
179	A	290	ALA	0	0.027	0.000	28.311	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	291	VAL	0	-0.016	0.002	22.107	0.001	0.001	0.000	0.000	0.000	0.000
181	A	292	LYS	1	0.785	0.877	23.727	-0.019	-0.019	0.000	0.000	0.000	0.000
182	A	293	VAL	0	0.003	-0.011	17.706	0.002	0.002	0.000	0.000	0.000	0.000
183	A	294	GLY	0	0.059	0.032	17.962	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	295	VAL	0	-0.015	0.017	14.836	0.002	0.002	0.000	0.000	0.000	0.000
185	A	296	GLY	0	0.049	0.012	14.693	0.001	0.001	0.000	0.000	0.000	0.000
186	A	297	PRO	0	0.002	0.027	14.831	0.013	0.013	0.000	0.000	0.000	0.000
187	A	298	GLY	0	0.044	0.001	16.497	0.000	0.000	0.000	0.000	0.000	0.000
188	A	299	SER	0	0.011	-0.004	14.926	0.004	0.004	0.000	0.000	0.000	0.000
189	A	300	ILE	0	0.017	0.002	15.335	0.023	0.023	0.000	0.000	0.000	0.000
190	A	301	CYS	0	-0.059	0.008	16.798	-0.009	-0.009	0.000	0.000	0.000	0.000
191	A	302	THR	0	0.070	0.008	17.571	0.009	0.009	0.000	0.000	0.000	0.000
192	A	303	THR	0	-0.001	0.007	15.336	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	304	ARG	1	0.892	0.950	11.431	-0.122	-0.122	0.000	0.000	0.000	0.000
194	A	305	VAL	0	-0.031	-0.015	13.825	0.003	0.003	0.000	0.000	0.000	0.000
195	A	306	VAL	0	-0.018	-0.010	16.279	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	307	ALA	0	-0.020	-0.007	15.262	-0.010	-0.010	0.000	0.000	0.000	0.000
197	A	308	GLY	0	0.016	0.027	11.284	-0.020	-0.020	0.000	0.000	0.000	0.000
198	A	309	VAL	0	-0.036	-0.020	9.841	0.010	0.010	0.000	0.000	0.000	0.000
199	A	310	GLY	0	0.001	-0.028	10.856	0.010	0.010	0.000	0.000	0.000	0.000
200	A	311	VAL	0	-0.028	0.003	9.762	0.010	0.010	0.000	0.000	0.000	0.000
201	A	312	PRO	0	-0.083	-0.036	8.745	0.024	0.024	0.000	0.000	0.000	0.000
202	A	313	GLN	0	0.060	0.006	11.865	-0.026	-0.026	0.000	0.000	0.000	0.000
203	A	314	LEU	0	-0.013	0.012	14.393	0.007	0.007	0.000	0.000	0.000	0.000
204	A	315	THR	0	0.027	0.013	9.646	-0.016	-0.016	0.000	0.000	0.000	0.000
205	A	316	ALA	0	0.012	0.019	12.854	0.026	0.026	0.000	0.000	0.000	0.000
206	A	317	VAL	0	0.004	-0.004	14.507	0.016	0.016	0.000	0.000	0.000	0.000
207	A	318	MET	0	-0.002	0.023	14.131	0.010	0.010	0.000	0.000	0.000	0.000
208	A	319	GLU	-1	-0.821	-0.897	10.978	0.034	0.034	0.000	0.000	0.000	0.000
209	A	320	CYS	0	-0.046	-0.011	15.512	0.017	0.017	0.000	0.000	0.000	0.000
210	A	321	SER	0	0.019	-0.009	18.173	0.007	0.007	0.000	0.000	0.000	0.000
211	A	322	GLU	-1	-0.798	-0.879	17.974	0.056	0.056	0.000	0.000	0.000	0.000
212	A	323	VAL	0	-0.021	0.000	18.083	0.008	0.008	0.000	0.000	0.000	0.000
213	A	324	ALA	0	0.025	0.003	20.726	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	325	ARG	1	0.850	0.916	20.603	-0.029	-0.029	0.000	0.000	0.000	0.000
215	A	326	LYS	1	0.751	0.870	21.890	-0.069	-0.069	0.000	0.000	0.000	0.000
216	A	327	TYR	0	-0.075	-0.067	23.805	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	328	ASP	-1	-0.854	-0.888	28.189	0.021	0.021	0.000	0.000	0.000	0.000
218	A	329	VAL	0	-0.025	0.004	26.752	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	330	PRO	0	-0.009	0.028	26.706	0.001	0.001	0.000	0.000	0.000	0.000
220	A	331	ILE	0	0.005	-0.007	21.443	0.002	0.002	0.000	0.000	0.000	0.000
221	A	332	ILE	0	0.000	0.005	24.724	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	333	ALA	0	0.026	0.012	21.406	0.001	0.001	0.000	0.000	0.000	0.000
223	A	334	ASP	-1	-0.813	-0.906	21.630	0.015	0.015	0.000	0.000	0.000	0.000
224	A	335	GLY	0	0.044	0.023	21.123	0.002	0.002	0.000	0.000	0.000	0.000
225	A	336	GLY	0	-0.006	-0.022	19.472	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	337	ILE	0	-0.027	-0.007	20.345	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	338	ARG	1	0.767	0.861	20.704	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	339	TYR	0	0.012	0.000	24.333	0.001	0.001	0.000	0.000	0.000	0.000
229	A	340	SER	0	0.072	0.037	26.607	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	341	GLY	0	-0.016	-0.002	26.554	0.000	0.000	0.000	0.000	0.000	0.000
231	A	342	ASP	-1	-0.765	-0.895	22.236	-0.011	-0.011	0.000	0.000	0.000	0.000
232	A	343	ILE	0	0.021	0.015	23.316	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	344	VAL	0	-0.006	0.011	25.774	0.000	0.000	0.000	0.000	0.000	0.000
234	A	345	LYS	1	0.808	0.904	20.135	0.025	0.025	0.000	0.000	0.000	0.000
235	A	346	ALA	0	0.014	0.001	21.179	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	347	LEU	0	-0.006	-0.004	22.235	0.002	0.002	0.000	0.000	0.000	0.000
237	A	348	ALA	0	0.017	0.008	23.345	0.002	0.002	0.000	0.000	0.000	0.000
238	A	349	ALA	0	-0.027	-0.018	18.741	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	350	GLY	0	-0.010	-0.006	20.162	0.003	0.003	0.000	0.000	0.000	0.000
240	A	351	ALA	0	-0.037	-0.010	22.833	0.005	0.005	0.000	0.000	0.000	0.000
241	A	352	GLU	-1	-0.822	-0.882	24.226	0.016	0.016	0.000	0.000	0.000	0.000
242	A	353	SER	0	-0.011	-0.002	27.214	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	354	VAL	0	-0.019	-0.013	24.984	0.000	0.000	0.000	0.000	0.000	0.000
244	A	355	MET	0	-0.014	0.022	25.832	0.001	0.001	0.000	0.000	0.000	0.000
245	A	356	VAL	0	0.002	-0.004	25.795	0.000	0.000	0.000	0.000	0.000	0.000
246	A	357	GLY	0	0.074	0.021	27.627	0.000	0.000	0.000	0.000	0.000	0.000
247	A	358	SER	0	-0.008	-0.010	26.484	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	359	ILE	0	0.006	0.004	27.348	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	360	PHE	0	0.061	0.017	30.890	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	361	ALA	0	0.022	0.019	32.340	0.000	0.000	0.000	0.000	0.000	0.000
251	A	362	GLY	0	-0.017	-0.016	34.195	0.000	0.000	0.000	0.000	0.000	0.000
252	A	363	THR	0	-0.042	-0.023	36.481	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	364	GLU	-1	-0.751	-0.844	38.746	0.005	0.005	0.000	0.000	0.000	0.000
254	A	365	GLU	-1	-0.793	-0.903	41.147	0.005	0.005	0.000	0.000	0.000	0.000
255	A	366	ALA	0	-0.019	0.003	37.428	0.000	0.000	0.000	0.000	0.000	0.000
256	A	367	PRO	0	-0.026	-0.020	37.543	0.000	0.000	0.000	0.000	0.000	0.000
257	A	368	GLY	0	0.014	0.023	39.377	0.000	0.000	0.000	0.000	0.000	0.000
258	A	369	GLU	-1	-0.911	-0.947	40.491	0.005	0.005	0.000	0.000	0.000	0.000
259	A	370	THR	0	-0.068	-0.068	42.720	0.000	0.000	0.000	0.000	0.000	0.000
260	A	371	ILE	0	0.020	0.019	42.180	0.000	0.000	0.000	0.000	0.000	0.000
261	A	372	LEU	0	-0.012	-0.020	44.814	0.000	0.000	0.000	0.000	0.000	0.000
262	A	373	TYR	0	0.036	0.012	42.245	0.000	0.000	0.000	0.000	0.000	0.000
263	A	374	GLN	0	-0.008	-0.011	43.835	0.000	0.000	0.000	0.000	0.000	0.000
264	A	375	GLY	0	0.030	0.015	45.383	0.000	0.000	0.000	0.000	0.000	0.000
265	A	376	ARG	1	0.910	0.971	40.758	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	377	LYS	1	0.883	0.947	43.452	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	378	TYR	0	-0.024	-0.027	37.864	0.000	0.000	0.000	0.000	0.000	0.000
268	A	379	LYS	1	0.809	0.914	37.987	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	380	ALA	0	0.009	0.012	38.127	0.001	0.001	0.000	0.000	0.000	0.000
270	A	381	TYR	0	-0.010	-0.011	31.840	0.000	0.000	0.000	0.000	0.000	0.000
271	A	382	ARG	1	0.887	0.912	37.074	-0.006	-0.006	0.000	0.000	0.000	0.000
272	A	383	GLY	0	0.005	0.013	34.330	0.000	0.000	0.000	0.000	0.000	0.000
273	A	384	MET	0	-0.038	-0.020	31.536	0.000	0.000	0.000	0.000	0.000	0.000
274	A	410	GLY	0	0.042	0.025	34.709	0.000	0.000	0.000	0.000	0.000	0.000
275	A	411	ILE	0	-0.080	-0.048	30.929	0.000	0.000	0.000	0.000	0.000	0.000
276	A	412	GLU	-1	-0.848	-0.913	34.263	0.006	0.006	0.000	0.000	0.000	0.000
277	A	413	GLY	0	0.009	0.002	34.868	0.001	0.001	0.000	0.000	0.000	0.000
278	A	414	MET	0	-0.033	-0.004	35.215	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	415	VAL	0	-0.006	0.009	32.582	0.001	0.001	0.000	0.000	0.000	0.000
280	A	416	PRO	0	0.008	-0.005	34.148	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	417	TYR	0	-0.020	-0.025	36.527	0.000	0.000	0.000	0.000	0.000	0.000
282	A	418	LYS	1	0.834	0.924	32.764	-0.008	-0.008	0.000	0.000	0.000	0.000
283	A	419	GLY	0	0.037	0.041	38.310	0.000	0.000	0.000	0.000	0.000	0.000
284	A	420	THR	0	-0.046	-0.055	40.945	0.000	0.000	0.000	0.000	0.000	0.000
285	A	421	VAL	0	-0.015	-0.033	37.500	0.000	0.000	0.000	0.000	0.000	0.000
286	A	422	LYS	1	0.853	0.921	38.684	-0.004	-0.004	0.000	0.000	0.000	0.000
287	A	423	ASP	-1	-0.818	-0.873	40.401	0.003	0.003	0.000	0.000	0.000	0.000
288	A	424	VAL	0	-0.013	-0.011	34.268	0.000	0.000	0.000	0.000	0.000	0.000
289	A	425	VAL	0	-0.012	-0.012	35.463	0.000	0.000	0.000	0.000	0.000	0.000
290	A	426	HIS	0	0.023	0.021	36.351	0.000	0.000	0.000	0.000	0.000	0.000
291	A	427	GLN	0	0.003	-0.003	32.202	0.000	0.000	0.000	0.000	0.000	0.000
292	A	428	LEU	0	-0.032	-0.022	30.166	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	429	VAL	0	0.010	0.004	32.583	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	430	GLY	0	0.026	0.014	35.081	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	431	GLY	0	-0.031	-0.021	32.250	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	432	LEU	0	-0.004	-0.006	29.383	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	433	ARG	1	0.867	0.919	31.572	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	434	SER	0	-0.024	-0.008	33.158	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	435	GLY	0	0.019	0.009	29.821	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	436	MET	0	-0.026	-0.013	30.667	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	437	GLY	0	0.020	0.028	32.157	0.000	0.000	0.000	0.000	0.000	0.000
302	A	438	TYR	0	-0.024	-0.013	30.978	0.000	0.000	0.000	0.000	0.000	0.000
303	A	439	ILE	0	0.004	0.006	26.985	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	440	GLY	0	0.023	0.020	30.867	0.001	0.001	0.000	0.000	0.000	0.000
305	A	441	ALA	0	-0.051	-0.018	31.334	0.001	0.001	0.000	0.000	0.000	0.000
306	A	442	ARG	1	0.872	0.900	33.493	0.000	0.000	0.000	0.000	0.000	0.000
307	A	443	THR	0	0.009	0.006	34.632	0.001	0.001	0.000	0.000	0.000	0.000
308	A	444	ILE	0	0.071	0.028	29.184	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	445	LYS	1	0.824	0.903	29.664	-0.013	-0.013	0.000	0.000	0.000	0.000
310	A	446	GLU	-1	-0.798	-0.887	30.052	0.001	0.001	0.000	0.000	0.000	0.000
311	A	447	LEU	0	-0.040	-0.026	27.091	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	448	GLN	0	-0.032	-0.007	25.161	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	449	GLU	-1	-0.831	-0.898	25.785	0.009	0.009	0.000	0.000	0.000	0.000
314	A	450	LYS	1	0.815	0.903	28.312	0.002	0.002	0.000	0.000	0.000	0.000
315	A	451	ALA	0	0.001	0.015	23.005	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	452	VAL	0	0.012	0.012	22.819	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	453	PHE	0	-0.001	-0.011	18.441	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	454	VAL	0	0.002	0.003	18.768	-0.006	-0.006	0.000	0.000	0.000	0.000
319	A	455	LYS	1	0.834	0.912	10.420	0.284	0.284	0.000	0.000	0.000	0.000
320	A	456	ILE	0	-0.023	-0.004	16.274	0.009	0.009	0.000	0.000	0.000	0.000
321	A	457	THR	0	-0.010	-0.005	15.526	-0.009	-0.009	0.000	0.000	0.000	0.000

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