FMO DATABASE

FMODB ID: 7MJVK

Calculation Name: 1V8G-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1V8G

Chain ID: B

ChEMBL ID:

UniProt ID: P83827

Base Structure: X-ray

Registration Date: 2023-09-26

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	329
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4634471.714254
FMO2-HF: Nuclear repulsion	4515171.817043
FMO2-HF: Total energy	-119299.897211
FMO2-MP2: Total energy	-119651.150347

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

Summations of interaction energy for fragment #1(B: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.
-46.117	-43.339	21.2	-10.103	-13.873	0.04

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.047 / q_NPA : 0.042

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	B	3	ALA	0	0.104	0.051	2.611	-6.089	-2.506	0.768	-2.049	-2.302	-0.009
4	B	4	VAL	0	0.014	-0.001	5.268	0.522	0.675	-0.001	-0.010	-0.142	0.000
5	B	5	LYS	1	0.855	0.904	2.211	-25.763	-30.484	16.287	-5.821	-5.744	0.075
6	B	6	LYS	1	0.821	0.919	2.334	5.920	7.790	1.519	-1.252	-2.136	-0.002
7	B	7	ALA	0	0.030	0.018	2.978	1.904	1.270	0.076	0.932	-0.374	-0.001
8	B	8	ILE	0	-0.050	-0.025	6.680	0.528	0.528	0.000	0.000	0.000	0.000
9	B	9	LEU	0	-0.078	-0.035	2.581	1.109	1.460	1.388	-0.310	-1.429	-0.003
10	B	10	GLY	0	0.006	0.004	6.201	-0.042	-0.042	0.000	0.000	0.000	0.000
11	B	11	GLU	-1	-0.925	-0.962	2.546	-13.799	-11.623	1.163	-1.593	-1.746	-0.020
12	B	12	VAL	0	-0.062	-0.048	7.003	0.130	0.130	0.000	0.000	0.000	0.000
13	B	13	LEU	0	-0.011	0.009	6.631	-0.468	-0.468	0.000	0.000	0.000	0.000
14	B	14	GLU	-1	-0.896	-0.964	8.303	-2.627	-2.627	0.000	0.000	0.000	0.000
15	B	15	GLU	-1	-0.855	-0.924	11.380	-1.197	-1.197	0.000	0.000	0.000	0.000
16	B	16	GLU	-1	-0.877	-0.941	10.105	-1.757	-1.757	0.000	0.000	0.000	0.000
17	B	17	GLU	-1	-0.773	-0.866	5.724	-6.648	-6.648	0.000	0.000	0.000	0.000
18	B	18	ALA	0	-0.025	-0.022	9.412	0.139	0.139	0.000	0.000	0.000	0.000
19	B	19	TYR	0	-0.066	-0.054	12.157	0.194	0.194	0.000	0.000	0.000	0.000
20	B	20	GLU	-1	-0.773	-0.855	9.069	-1.695	-1.695	0.000	0.000	0.000	0.000
21	B	21	VAL	0	-0.038	-0.025	8.675	0.257	0.257	0.000	0.000	0.000	0.000
22	B	22	MET	0	-0.040	-0.017	11.184	0.341	0.341	0.000	0.000	0.000	0.000
23	B	23	ARG	1	0.766	0.823	12.423	1.469	1.469	0.000	0.000	0.000	0.000
24	B	24	ALA	0	0.047	0.025	12.296	0.180	0.180	0.000	0.000	0.000	0.000
25	B	25	LEU	0	-0.066	-0.040	13.921	0.211	0.211	0.000	0.000	0.000	0.000
26	B	26	MET	0	-0.075	-0.034	15.912	0.163	0.163	0.000	0.000	0.000	0.000
27	B	27	ALA	0	-0.008	0.010	17.035	0.091	0.091	0.000	0.000	0.000	0.000
28	B	28	GLY	0	-0.050	-0.018	18.461	0.066	0.066	0.000	0.000	0.000	0.000
29	B	29	GLU	-1	-0.828	-0.884	14.234	-0.826	-0.826	0.000	0.000	0.000	0.000
30	B	30	VAL	0	-0.060	-0.025	11.979	0.043	0.043	0.000	0.000	0.000	0.000
31	B	31	SER	0	-0.008	-0.003	14.100	0.036	0.036	0.000	0.000	0.000	0.000
32	B	32	PRO	0	0.113	0.028	15.396	-0.041	-0.041	0.000	0.000	0.000	0.000
33	B	33	VAL	0	0.014	0.015	14.649	-0.035	-0.035	0.000	0.000	0.000	0.000
34	B	34	ARG	1	0.880	0.928	6.458	-0.079	-0.079	0.000	0.000	0.000	0.000
35	B	35	ALA	0	0.035	0.029	12.408	-0.158	-0.158	0.000	0.000	0.000	0.000
36	B	36	ALA	0	0.030	0.005	14.664	-0.087	-0.087	0.000	0.000	0.000	0.000
37	B	37	GLY	0	-0.013	-0.007	12.568	-0.029	-0.029	0.000	0.000	0.000	0.000
38	B	38	LEU	0	0.002	-0.005	10.070	-0.095	-0.095	0.000	0.000	0.000	0.000
39	B	39	LEU	0	-0.025	-0.021	11.607	-0.132	-0.132	0.000	0.000	0.000	0.000
40	B	40	VAL	0	0.014	0.019	14.860	-0.022	-0.022	0.000	0.000	0.000	0.000
41	B	41	ALA	0	0.018	0.012	10.231	-0.006	-0.006	0.000	0.000	0.000	0.000
42	B	42	LEU	0	-0.029	-0.017	10.935	-0.087	-0.087	0.000	0.000	0.000	0.000
43	B	43	SER	0	-0.027	-0.012	13.442	0.053	0.053	0.000	0.000	0.000	0.000
44	B	44	LEU	0	-0.057	-0.028	15.021	0.057	0.057	0.000	0.000	0.000	0.000
45	B	45	ARG	1	0.734	0.868	9.346	1.883	1.883	0.000	0.000	0.000	0.000
46	B	46	GLY	0	0.001	0.009	14.664	0.023	0.023	0.000	0.000	0.000	0.000
47	B	47	GLU	-1	-0.920	-0.975	15.450	-0.857	-0.857	0.000	0.000	0.000	0.000
48	B	48	ARG	1	0.975	0.976	14.831	1.234	1.234	0.000	0.000	0.000	0.000
49	B	49	PRO	0	0.052	0.028	17.582	-0.067	-0.067	0.000	0.000	0.000	0.000
50	B	50	HIS	0	-0.021	-0.013	13.361	0.203	0.203	0.000	0.000	0.000	0.000
51	B	51	GLU	-1	-0.757	-0.846	11.866	-1.798	-1.798	0.000	0.000	0.000	0.000
52	B	52	ILE	0	-0.016	-0.020	15.710	0.014	0.014	0.000	0.000	0.000	0.000
53	B	53	ALA	0	0.038	0.012	18.715	0.042	0.042	0.000	0.000	0.000	0.000
54	B	54	ALA	0	0.011	0.007	16.189	0.055	0.055	0.000	0.000	0.000	0.000
55	B	55	MET	0	-0.031	-0.016	12.816	0.072	0.072	0.000	0.000	0.000	0.000
56	B	56	ALA	0	0.030	0.015	17.668	0.074	0.074	0.000	0.000	0.000	0.000
57	B	57	ARG	1	0.830	0.892	17.463	1.088	1.088	0.000	0.000	0.000	0.000
58	B	58	ALA	0	0.025	0.024	17.214	0.059	0.059	0.000	0.000	0.000	0.000
59	B	59	MET	0	-0.050	-0.034	19.283	0.071	0.071	0.000	0.000	0.000	0.000
60	B	60	ARG	1	0.850	0.911	21.574	0.564	0.564	0.000	0.000	0.000	0.000
61	B	61	GLU	-1	-0.918	-0.928	20.449	-0.753	-0.753	0.000	0.000	0.000	0.000
62	B	62	ALA	0	-0.024	-0.003	21.085	0.030	0.030	0.000	0.000	0.000	0.000
63	B	63	ALA	0	-0.055	-0.010	23.216	0.051	0.051	0.000	0.000	0.000	0.000
64	B	64	ARG	1	0.928	0.961	26.531	0.247	0.247	0.000	0.000	0.000	0.000
65	B	65	PRO	0	0.006	-0.004	28.832	0.007	0.007	0.000	0.000	0.000	0.000
66	B	66	LEU	0	0.004	-0.003	31.019	0.026	0.026	0.000	0.000	0.000	0.000
67	B	67	ARG	1	0.948	0.986	31.962	0.303	0.303	0.000	0.000	0.000	0.000
68	B	68	VAL	0	-0.002	0.003	35.553	0.015	0.015	0.000	0.000	0.000	0.000
69	B	69	HIS	0	-0.057	-0.047	38.104	-0.017	-0.017	0.000	0.000	0.000	0.000
70	B	70	ARG	1	0.829	0.929	40.687	0.181	0.181	0.000	0.000	0.000	0.000
71	B	71	ARG	1	0.832	0.926	34.643	0.278	0.278	0.000	0.000	0.000	0.000
72	B	72	PRO	0	0.005	-0.004	40.060	0.010	0.010	0.000	0.000	0.000	0.000
73	B	73	LEU	0	-0.064	-0.021	36.626	0.011	0.011	0.000	0.000	0.000	0.000
74	B	74	LEU	0	-0.019	0.000	37.414	-0.016	-0.016	0.000	0.000	0.000	0.000
75	B	75	ASP	-1	-0.759	-0.886	33.639	-0.296	-0.296	0.000	0.000	0.000	0.000
76	B	76	ILE	0	-0.018	0.004	36.308	-0.004	-0.004	0.000	0.000	0.000	0.000
77	B	77	VAL	0	-0.040	-0.016	31.318	0.013	0.013	0.000	0.000	0.000	0.000
78	B	78	GLY	0	0.081	0.053	32.038	-0.004	-0.004	0.000	0.000	0.000	0.000
79	B	79	THR	0	-0.010	-0.005	26.940	-0.009	-0.009	0.000	0.000	0.000	0.000
80	B	80	GLY	0	-0.040	-0.011	28.150	-0.006	-0.006	0.000	0.000	0.000	0.000
81	B	81	GLY	0	-0.007	-0.026	28.757	-0.013	-0.013	0.000	0.000	0.000	0.000
82	B	82	ASP	-1	-0.765	-0.904	29.748	-0.210	-0.210	0.000	0.000	0.000	0.000
83	B	83	GLY	0	-0.075	-0.013	32.227	0.008	0.008	0.000	0.000	0.000	0.000
84	B	84	LYS	1	0.877	0.952	33.683	0.186	0.186	0.000	0.000	0.000	0.000
85	B	85	GLY	0	-0.031	-0.016	36.833	0.012	0.012	0.000	0.000	0.000	0.000
86	B	86	LEU	0	0.063	0.044	38.521	0.012	0.012	0.000	0.000	0.000	0.000
87	B	87	MET	0	-0.025	0.000	39.908	-0.006	-0.006	0.000	0.000	0.000	0.000
88	B	88	ASN	0	0.041	0.022	36.757	-0.003	-0.003	0.000	0.000	0.000	0.000
89	B	89	LEU	0	0.065	0.036	40.019	0.006	0.006	0.000	0.000	0.000	0.000
90	B	90	SER	0	-0.026	-0.022	37.849	-0.003	-0.003	0.000	0.000	0.000	0.000
91	B	91	THR	0	0.012	-0.012	39.885	-0.004	-0.004	0.000	0.000	0.000	0.000
92	B	92	LEU	0	0.014	0.002	41.281	0.003	0.003	0.000	0.000	0.000	0.000
93	B	93	ALA	0	0.037	0.024	42.000	0.004	0.004	0.000	0.000	0.000	0.000
94	B	94	ALA	0	-0.011	-0.002	40.613	0.000	0.000	0.000	0.000	0.000	0.000
95	B	95	LEU	0	0.004	0.007	42.613	0.002	0.002	0.000	0.000	0.000	0.000
96	B	96	VAL	0	0.029	0.011	45.892	0.005	0.005	0.000	0.000	0.000	0.000
97	B	97	ALA	0	0.015	0.002	43.810	0.003	0.003	0.000	0.000	0.000	0.000
98	B	98	ALA	0	0.003	-0.008	44.831	0.002	0.002	0.000	0.000	0.000	0.000
99	B	99	ALA	0	-0.044	-0.020	46.483	0.005	0.005	0.000	0.000	0.000	0.000
100	B	100	GLY	0	0.008	0.011	49.031	0.006	0.006	0.000	0.000	0.000	0.000
101	B	101	GLY	0	-0.064	-0.035	49.501	0.001	0.001	0.000	0.000	0.000	0.000
102	B	102	VAL	0	-0.044	-0.015	42.941	-0.003	-0.003	0.000	0.000	0.000	0.000
103	B	103	ALA	0	-0.008	0.009	42.784	0.003	0.003	0.000	0.000	0.000	0.000
104	B	104	VAL	0	-0.018	-0.015	40.308	-0.011	-0.011	0.000	0.000	0.000	0.000
105	B	105	ALA	0	0.029	0.010	36.944	0.007	0.007	0.000	0.000	0.000	0.000
106	B	106	LYS	1	0.826	0.911	35.403	0.235	0.235	0.000	0.000	0.000	0.000
107	B	107	HIS	0	0.006	0.019	28.291	0.019	0.019	0.000	0.000	0.000	0.000
108	B	108	GLY	0	0.036	0.008	34.025	0.005	0.005	0.000	0.000	0.000	0.000
109	B	109	ASN	0	0.002	-0.009	29.693	0.007	0.007	0.000	0.000	0.000	0.000
110	B	110	ARG	1	0.857	0.915	33.625	0.159	0.159	0.000	0.000	0.000	0.000
111	B	111	ALA	0	-0.035	-0.008	33.663	-0.013	-0.013	0.000	0.000	0.000	0.000
112	B	112	ALA	0	0.003	-0.015	31.238	0.012	0.012	0.000	0.000	0.000	0.000
113	B	113	SER	0	-0.014	0.001	33.347	0.005	0.005	0.000	0.000	0.000	0.000
114	B	114	SER	0	-0.003	-0.007	36.390	0.004	0.004	0.000	0.000	0.000	0.000
115	B	115	ARG	1	0.825	0.892	38.246	0.113	0.113	0.000	0.000	0.000	0.000
116	B	116	ALA	0	0.040	0.026	38.671	0.002	0.002	0.000	0.000	0.000	0.000
117	B	117	GLY	0	0.001	0.002	36.945	-0.010	-0.010	0.000	0.000	0.000	0.000
118	B	118	SER	0	-0.030	-0.013	36.485	0.001	0.001	0.000	0.000	0.000	0.000
119	B	119	ALA	0	0.016	-0.002	36.759	0.007	0.007	0.000	0.000	0.000	0.000
120	B	120	ASP	-1	-0.770	-0.893	38.420	-0.151	-0.151	0.000	0.000	0.000	0.000
121	B	121	LEU	0	-0.003	0.008	40.866	0.009	0.009	0.000	0.000	0.000	0.000
122	B	122	LEU	0	0.036	0.002	40.625	0.006	0.006	0.000	0.000	0.000	0.000
123	B	123	GLU	-1	-0.819	-0.878	42.053	-0.129	-0.129	0.000	0.000	0.000	0.000
124	B	124	ALA	0	-0.053	-0.015	44.174	0.007	0.007	0.000	0.000	0.000	0.000
125	B	125	LEU	0	-0.089	-0.054	46.262	0.007	0.007	0.000	0.000	0.000	0.000
126	B	126	GLY	0	-0.008	-0.002	47.551	0.003	0.003	0.000	0.000	0.000	0.000
127	B	127	VAL	0	-0.047	-0.031	42.587	-0.001	-0.001	0.000	0.000	0.000	0.000
128	B	128	ASP	-1	-0.827	-0.909	43.861	-0.134	-0.134	0.000	0.000	0.000	0.000
129	B	129	LEU	0	-0.078	-0.058	38.604	-0.010	-0.010	0.000	0.000	0.000	0.000
130	B	130	GLU	-1	-0.984	-0.989	38.880	-0.140	-0.140	0.000	0.000	0.000	0.000
131	B	131	ALA	0	-0.026	0.009	40.250	-0.002	-0.002	0.000	0.000	0.000	0.000
132	B	132	PRO	0	0.006	0.001	38.567	-0.012	-0.012	0.000	0.000	0.000	0.000
133	B	133	PRO	0	0.007	-0.027	34.659	0.001	0.001	0.000	0.000	0.000	0.000
134	B	134	GLU	-1	-0.946	-0.967	37.262	-0.183	-0.183	0.000	0.000	0.000	0.000
135	B	135	ARG	1	0.885	0.944	39.833	0.147	0.147	0.000	0.000	0.000	0.000
136	B	136	VAL	0	-0.006	-0.004	38.576	0.002	0.002	0.000	0.000	0.000	0.000
137	B	137	GLY	0	0.029	0.005	39.846	-0.001	-0.001	0.000	0.000	0.000	0.000
138	B	138	GLU	-1	-0.846	-0.915	40.346	-0.159	-0.159	0.000	0.000	0.000	0.000
139	B	139	ALA	0	0.015	0.013	43.530	0.006	0.006	0.000	0.000	0.000	0.000
140	B	140	ILE	0	-0.053	-0.009	38.814	0.002	0.002	0.000	0.000	0.000	0.000
141	B	141	GLU	-1	-0.776	-0.900	41.991	-0.212	-0.212	0.000	0.000	0.000	0.000
142	B	142	GLU	-1	-0.910	-0.953	44.957	-0.140	-0.140	0.000	0.000	0.000	0.000
143	B	143	LEU	0	-0.066	-0.038	47.207	0.007	0.007	0.000	0.000	0.000	0.000
144	B	144	GLY	0	-0.055	-0.011	45.478	0.003	0.003	0.000	0.000	0.000	0.000
145	B	145	PHE	0	-0.002	-0.017	42.592	-0.006	-0.006	0.000	0.000	0.000	0.000
146	B	146	GLY	0	0.032	0.018	40.759	0.006	0.006	0.000	0.000	0.000	0.000
147	B	147	PHE	0	-0.057	-0.013	37.008	-0.009	-0.009	0.000	0.000	0.000	0.000
148	B	148	LEU	0	-0.003	-0.001	33.799	0.004	0.004	0.000	0.000	0.000	0.000
149	B	149	PHE	0	0.035	0.006	34.363	-0.012	-0.012	0.000	0.000	0.000	0.000
150	B	150	ALA	0	0.061	0.010	29.411	-0.003	-0.003	0.000	0.000	0.000	0.000
151	B	151	ARG	1	0.909	0.962	29.888	0.163	0.163	0.000	0.000	0.000	0.000
152	B	152	VAL	0	-0.010	-0.001	30.772	-0.005	-0.005	0.000	0.000	0.000	0.000
153	B	153	PHE	0	-0.002	-0.001	30.140	0.000	0.000	0.000	0.000	0.000	0.000
154	B	154	HIS	0	0.020	0.021	25.555	-0.041	-0.041	0.000	0.000	0.000	0.000
155	B	155	PRO	0	0.032	0.007	26.181	0.013	0.013	0.000	0.000	0.000	0.000
156	B	156	ALA	0	0.048	0.029	21.393	0.031	0.031	0.000	0.000	0.000	0.000
157	B	157	MET	0	0.030	0.016	22.999	-0.005	-0.005	0.000	0.000	0.000	0.000
158	B	158	ARG	1	0.865	0.935	24.714	0.206	0.206	0.000	0.000	0.000	0.000
159	B	159	HIS	0	0.018	0.004	21.941	0.045	0.045	0.000	0.000	0.000	0.000
160	B	160	VAL	0	0.024	0.028	19.560	0.015	0.015	0.000	0.000	0.000	0.000
161	B	161	ALA	0	-0.022	-0.018	21.869	0.013	0.013	0.000	0.000	0.000	0.000
162	B	162	PRO	0	0.004	-0.002	24.145	0.010	0.010	0.000	0.000	0.000	0.000
163	B	163	VAL	0	0.047	0.030	18.341	0.023	0.023	0.000	0.000	0.000	0.000
164	B	164	ARG	1	0.870	0.938	21.512	0.379	0.379	0.000	0.000	0.000	0.000
165	B	165	ALA	0	-0.045	-0.026	22.983	0.009	0.009	0.000	0.000	0.000	0.000
166	B	166	GLU	-1	-0.977	-0.981	23.411	-0.014	-0.014	0.000	0.000	0.000	0.000
167	B	167	LEU	0	-0.047	-0.018	18.239	0.010	0.010	0.000	0.000	0.000	0.000
168	B	168	GLY	0	0.003	0.014	22.549	0.010	0.010	0.000	0.000	0.000	0.000
169	B	169	VAL	0	-0.028	-0.010	21.194	0.002	0.002	0.000	0.000	0.000	0.000
170	B	170	ARG	1	0.836	0.915	23.316	0.276	0.276	0.000	0.000	0.000	0.000
171	B	171	THR	0	0.023	0.009	18.865	-0.023	-0.023	0.000	0.000	0.000	0.000
172	B	172	VAL	0	0.132	0.063	16.385	0.038	0.038	0.000	0.000	0.000	0.000
173	B	173	PHE	0	0.038	-0.013	18.200	0.018	0.018	0.000	0.000	0.000	0.000
174	B	174	ASN	0	-0.094	-0.044	21.652	0.029	0.029	0.000	0.000	0.000	0.000
175	B	175	LEU	0	0.050	0.020	20.651	0.033	0.033	0.000	0.000	0.000	0.000
176	B	176	LEU	0	0.027	0.006	18.550	0.016	0.016	0.000	0.000	0.000	0.000
177	B	177	GLY	0	0.006	0.034	23.194	0.018	0.018	0.000	0.000	0.000	0.000
178	B	178	PRO	0	-0.023	-0.033	26.446	0.010	0.010	0.000	0.000	0.000	0.000
179	B	179	LEU	0	0.016	0.024	23.415	0.010	0.010	0.000	0.000	0.000	0.000
180	B	180	THR	0	-0.038	-0.034	23.635	-0.022	-0.022	0.000	0.000	0.000	0.000
181	B	181	ASN	0	0.009	-0.002	26.800	0.019	0.019	0.000	0.000	0.000	0.000
182	B	182	PRO	0	-0.006	-0.009	29.566	-0.014	-0.014	0.000	0.000	0.000	0.000
183	B	183	ALA	0	0.013	0.013	30.757	0.011	0.011	0.000	0.000	0.000	0.000
184	B	184	GLY	0	-0.042	-0.018	31.582	0.008	0.008	0.000	0.000	0.000	0.000
185	B	185	ALA	0	-0.013	-0.003	32.621	0.006	0.006	0.000	0.000	0.000	0.000
186	B	186	ASP	-1	-0.753	-0.856	32.948	-0.320	-0.320	0.000	0.000	0.000	0.000
187	B	187	ALA	0	0.009	0.014	34.689	-0.004	-0.004	0.000	0.000	0.000	0.000
188	B	188	TYR	0	-0.017	-0.047	31.334	-0.008	-0.008	0.000	0.000	0.000	0.000
189	B	189	VAL	0	0.028	0.033	35.350	0.006	0.006	0.000	0.000	0.000	0.000
190	B	190	LEU	0	-0.024	-0.018	28.611	0.006	0.006	0.000	0.000	0.000	0.000
191	B	191	GLY	0	0.030	0.030	32.607	-0.003	-0.003	0.000	0.000	0.000	0.000
192	B	192	VAL	0	0.024	-0.006	28.476	-0.018	-0.018	0.000	0.000	0.000	0.000
193	B	193	PHE	0	0.004	-0.002	24.140	0.025	0.025	0.000	0.000	0.000	0.000
194	B	194	SER	0	-0.044	-0.044	27.730	0.014	0.014	0.000	0.000	0.000	0.000
195	B	195	PRO	0	0.022	0.018	29.256	-0.021	-0.021	0.000	0.000	0.000	0.000
196	B	196	GLU	-1	-0.853	-0.914	26.064	-0.319	-0.319	0.000	0.000	0.000	0.000
197	B	197	TRP	0	-0.002	-0.020	19.935	-0.041	-0.041	0.000	0.000	0.000	0.000
198	B	198	LEU	0	-0.034	-0.009	26.747	-0.016	-0.016	0.000	0.000	0.000	0.000
199	B	199	ALA	0	0.019	0.002	27.924	-0.007	-0.007	0.000	0.000	0.000	0.000
200	B	200	PRO	0	0.032	0.015	22.828	-0.014	-0.014	0.000	0.000	0.000	0.000
201	B	201	MET	0	0.005	0.010	24.614	-0.051	-0.051	0.000	0.000	0.000	0.000
202	B	202	ALA	0	-0.008	0.006	26.322	-0.002	-0.002	0.000	0.000	0.000	0.000
203	B	203	GLU	-1	-0.776	-0.882	23.160	-0.689	-0.689	0.000	0.000	0.000	0.000
204	B	204	ALA	0	-0.017	-0.009	23.465	-0.027	-0.027	0.000	0.000	0.000	0.000
205	B	205	LEU	0	-0.001	-0.010	24.728	-0.011	-0.011	0.000	0.000	0.000	0.000
206	B	206	GLU	-1	-0.898	-0.946	28.142	-0.417	-0.417	0.000	0.000	0.000	0.000
207	B	207	ARG	1	0.789	0.888	20.249	0.813	0.813	0.000	0.000	0.000	0.000
208	B	208	LEU	0	-0.113	-0.048	23.592	-0.022	-0.022	0.000	0.000	0.000	0.000
209	B	209	GLY	0	-0.025	0.001	26.754	0.022	0.022	0.000	0.000	0.000	0.000
210	B	210	ALA	0	-0.080	-0.031	30.022	0.033	0.033	0.000	0.000	0.000	0.000
211	B	211	ARG	1	0.872	0.907	32.034	0.291	0.291	0.000	0.000	0.000	0.000
212	B	212	GLY	0	0.031	0.009	34.422	0.003	0.003	0.000	0.000	0.000	0.000
213	B	213	LEU	0	-0.031	-0.014	35.632	-0.004	-0.004	0.000	0.000	0.000	0.000
214	B	214	VAL	0	-0.016	0.016	29.908	-0.002	-0.002	0.000	0.000	0.000	0.000
215	B	215	VAL	0	-0.018	-0.029	33.098	0.013	0.013	0.000	0.000	0.000	0.000
216	B	216	HIS	0	0.013	-0.005	32.983	-0.001	-0.001	0.000	0.000	0.000	0.000
217	B	217	GLY	0	0.081	0.043	35.137	0.007	0.007	0.000	0.000	0.000	0.000
218	B	218	GLU	-1	-0.869	-0.921	38.283	-0.150	-0.150	0.000	0.000	0.000	0.000
219	B	219	GLY	0	0.001	-0.025	34.838	0.013	0.013	0.000	0.000	0.000	0.000
220	B	220	ALA	0	0.008	0.004	34.525	-0.005	-0.005	0.000	0.000	0.000	0.000
221	B	221	ASP	-1	-0.889	-0.945	32.056	-0.271	-0.271	0.000	0.000	0.000	0.000
222	B	222	GLU	-1	-0.897	-0.965	33.961	-0.197	-0.197	0.000	0.000	0.000	0.000
223	B	223	LEU	0	-0.040	-0.010	37.169	0.003	0.003	0.000	0.000	0.000	0.000
224	B	224	VAL	0	0.052	0.022	40.032	0.008	0.008	0.000	0.000	0.000	0.000
225	B	225	LEU	0	-0.033	-0.013	42.582	-0.002	-0.002	0.000	0.000	0.000	0.000
226	B	226	GLY	0	0.034	-0.004	44.310	0.009	0.009	0.000	0.000	0.000	0.000
227	B	227	GLU	-1	-0.865	-0.936	42.139	-0.161	-0.161	0.000	0.000	0.000	0.000
228	B	228	ASN	0	-0.043	-0.015	39.560	-0.014	-0.014	0.000	0.000	0.000	0.000
229	B	229	ARG	1	0.889	0.946	35.867	0.225	0.225	0.000	0.000	0.000	0.000
230	B	230	VAL	0	0.009	-0.003	36.022	-0.009	-0.009	0.000	0.000	0.000	0.000
231	B	231	VAL	0	0.021	-0.003	31.492	0.002	0.002	0.000	0.000	0.000	0.000
232	B	232	GLU	-1	-0.766	-0.824	34.250	-0.244	-0.244	0.000	0.000	0.000	0.000
233	B	233	VAL	0	-0.017	0.004	31.496	-0.005	-0.005	0.000	0.000	0.000	0.000
234	B	234	GLY	0	0.026	0.026	33.377	0.018	0.018	0.000	0.000	0.000	0.000
235	B	235	LYS	1	0.785	0.880	35.284	0.253	0.253	0.000	0.000	0.000	0.000
236	B	236	GLY	0	0.052	0.024	34.987	-0.015	-0.015	0.000	0.000	0.000	0.000
237	B	237	ALA	0	-0.035	-0.019	34.390	0.000	0.000	0.000	0.000	0.000	0.000
238	B	238	TYR	0	-0.084	-0.081	36.319	0.013	0.013	0.000	0.000	0.000	0.000
239	B	239	ALA	0	-0.027	-0.010	38.959	-0.008	-0.008	0.000	0.000	0.000	0.000
240	B	240	LEU	0	0.020	0.024	41.243	0.002	0.002	0.000	0.000	0.000	0.000
241	B	241	THR	0	-0.024	-0.003	43.208	0.003	0.003	0.000	0.000	0.000	0.000
242	B	242	PRO	0	-0.004	-0.004	46.064	0.000	0.000	0.000	0.000	0.000	0.000
243	B	243	GLU	-1	-0.787	-0.896	48.512	-0.129	-0.129	0.000	0.000	0.000	0.000
244	B	244	GLU	-1	-0.895	-0.926	46.174	-0.167	-0.167	0.000	0.000	0.000	0.000
245	B	245	VAL	0	-0.026	-0.035	47.059	0.000	0.000	0.000	0.000	0.000	0.000
246	B	246	GLY	0	-0.070	-0.031	50.245	0.002	0.002	0.000	0.000	0.000	0.000
247	B	247	LEU	0	-0.054	-0.016	48.376	0.006	0.006	0.000	0.000	0.000	0.000
248	B	248	LYS	1	0.909	0.959	51.799	0.109	0.109	0.000	0.000	0.000	0.000
249	B	249	ARG	1	0.815	0.868	46.228	0.138	0.138	0.000	0.000	0.000	0.000
250	B	250	ALA	0	-0.015	-0.013	48.910	0.007	0.007	0.000	0.000	0.000	0.000
251	B	251	PRO	0	0.004	0.006	47.448	-0.005	-0.005	0.000	0.000	0.000	0.000
252	B	252	LEU	0	0.100	0.048	40.895	0.000	0.000	0.000	0.000	0.000	0.000
253	B	253	GLU	-1	-0.894	-0.943	44.820	-0.119	-0.119	0.000	0.000	0.000	0.000
254	B	254	ALA	0	-0.065	-0.028	46.913	0.003	0.003	0.000	0.000	0.000	0.000
255	B	255	LEU	0	-0.058	-0.046	44.182	0.000	0.000	0.000	0.000	0.000	0.000
256	B	256	LYS	1	0.866	0.941	41.468	0.119	0.119	0.000	0.000	0.000	0.000
257	B	257	GLY	0	-0.015	-0.013	44.486	-0.003	-0.003	0.000	0.000	0.000	0.000
258	B	258	GLY	0	0.011	0.003	46.229	0.006	0.006	0.000	0.000	0.000	0.000
259	B	259	GLY	0	0.016	0.013	45.128	-0.006	-0.006	0.000	0.000	0.000	0.000
260	B	260	PRO	0	-0.034	-0.031	43.086	-0.002	-0.002	0.000	0.000	0.000	0.000
261	B	261	GLU	-1	-0.821	-0.900	45.067	-0.102	-0.102	0.000	0.000	0.000	0.000
262	B	262	GLU	-1	-0.878	-0.929	48.628	-0.089	-0.089	0.000	0.000	0.000	0.000
263	B	263	ASN	0	-0.015	-0.018	44.166	0.000	0.000	0.000	0.000	0.000	0.000
264	B	264	ALA	0	0.055	0.034	47.554	-0.003	-0.003	0.000	0.000	0.000	0.000
265	B	265	ALA	0	0.009	-0.001	48.802	-0.001	-0.001	0.000	0.000	0.000	0.000
266	B	266	LEU	0	0.016	0.005	49.573	0.001	0.001	0.000	0.000	0.000	0.000
267	B	267	ALA	0	0.034	0.018	47.590	-0.001	-0.001	0.000	0.000	0.000	0.000
268	B	268	ARG	1	0.870	0.942	49.550	0.106	0.106	0.000	0.000	0.000	0.000
269	B	269	ARG	1	0.912	0.942	52.751	0.093	0.093	0.000	0.000	0.000	0.000
270	B	270	LEU	0	-0.032	-0.013	48.670	0.001	0.001	0.000	0.000	0.000	0.000
271	B	271	LEU	0	-0.017	-0.004	48.142	0.000	0.000	0.000	0.000	0.000	0.000
272	B	272	LYS	1	0.896	0.967	52.203	0.100	0.100	0.000	0.000	0.000	0.000
273	B	273	GLY	0	0.042	0.034	55.014	0.003	0.003	0.000	0.000	0.000	0.000
274	B	274	GLU	-1	-0.963	-0.980	56.486	-0.087	-0.087	0.000	0.000	0.000	0.000
275	B	275	GLU	-1	-0.893	-0.940	53.079	-0.096	-0.096	0.000	0.000	0.000	0.000
276	B	276	LYS	1	0.876	0.914	55.034	0.097	0.097	0.000	0.000	0.000	0.000
277	B	277	GLY	0	0.009	0.017	54.184	0.001	0.001	0.000	0.000	0.000	0.000
278	B	278	PRO	0	0.012	-0.018	50.084	-0.003	-0.003	0.000	0.000	0.000	0.000
279	B	279	LEU	0	0.057	0.035	46.968	-0.006	-0.006	0.000	0.000	0.000	0.000
280	B	280	ALA	0	0.009	0.005	48.303	-0.006	-0.006	0.000	0.000	0.000	0.000
281	B	281	ASP	-1	-0.871	-0.933	50.069	-0.124	-0.124	0.000	0.000	0.000	0.000
282	B	282	ALA	0	0.013	0.003	44.658	-0.006	-0.006	0.000	0.000	0.000	0.000
283	B	283	VAL	0	0.005	0.007	44.817	-0.009	-0.009	0.000	0.000	0.000	0.000
284	B	284	ALA	0	0.015	0.001	45.919	-0.007	-0.007	0.000	0.000	0.000	0.000
285	B	285	LEU	0	-0.019	-0.004	43.592	-0.004	-0.004	0.000	0.000	0.000	0.000
286	B	286	ALA	0	0.018	0.007	41.157	-0.008	-0.008	0.000	0.000	0.000	0.000
287	B	287	ALA	0	0.032	0.012	42.264	-0.009	-0.009	0.000	0.000	0.000	0.000
288	B	288	GLY	0	-0.021	-0.003	44.641	-0.003	-0.003	0.000	0.000	0.000	0.000
289	B	289	ALA	0	0.001	-0.008	40.597	-0.003	-0.003	0.000	0.000	0.000	0.000
290	B	290	GLY	0	0.028	0.009	40.782	-0.011	-0.011	0.000	0.000	0.000	0.000
291	B	291	PHE	0	-0.033	-0.014	41.822	-0.005	-0.005	0.000	0.000	0.000	0.000
292	B	292	TYR	0	-0.083	-0.046	41.327	0.002	0.002	0.000	0.000	0.000	0.000
293	B	293	ALA	0	-0.015	0.004	38.434	-0.005	-0.005	0.000	0.000	0.000	0.000
294	B	294	ALA	0	-0.061	-0.044	40.018	-0.010	-0.010	0.000	0.000	0.000	0.000
295	B	295	GLY	0	-0.011	-0.002	41.659	0.002	0.002	0.000	0.000	0.000	0.000
296	B	296	LYS	1	0.856	0.943	44.406	0.167	0.167	0.000	0.000	0.000	0.000
297	B	297	THR	0	-0.006	-0.011	46.857	0.009	0.009	0.000	0.000	0.000	0.000
298	B	298	PRO	0	0.003	-0.001	46.826	-0.009	-0.009	0.000	0.000	0.000	0.000
299	B	299	SER	0	-0.031	-0.053	46.823	-0.004	-0.004	0.000	0.000	0.000	0.000
300	B	300	LEU	0	0.075	0.036	42.234	0.002	0.002	0.000	0.000	0.000	0.000
301	B	301	LYS	1	0.944	0.981	46.297	0.135	0.135	0.000	0.000	0.000	0.000
302	B	302	GLU	-1	-0.845	-0.896	49.823	-0.147	-0.147	0.000	0.000	0.000	0.000
303	B	303	GLY	0	0.046	0.035	47.438	0.003	0.003	0.000	0.000	0.000	0.000
304	B	304	VAL	0	0.012	-0.013	47.250	0.002	0.002	0.000	0.000	0.000	0.000
305	B	305	ALA	0	-0.088	-0.037	49.421	0.006	0.006	0.000	0.000	0.000	0.000
306	B	306	LEU	0	0.032	0.028	49.822	0.004	0.004	0.000	0.000	0.000	0.000
307	B	307	ALA	0	0.004	0.007	48.466	0.004	0.004	0.000	0.000	0.000	0.000
308	B	308	ARG	1	0.897	0.947	50.500	0.129	0.129	0.000	0.000	0.000	0.000
309	B	309	GLU	-1	-0.958	-0.959	53.358	-0.114	-0.114	0.000	0.000	0.000	0.000
310	B	310	VAL	0	0.013	-0.006	51.123	0.003	0.003	0.000	0.000	0.000	0.000
311	B	311	LEU	0	-0.044	-0.017	50.479	0.003	0.003	0.000	0.000	0.000	0.000
312	B	312	ALA	0	-0.093	-0.054	53.337	0.005	0.005	0.000	0.000	0.000	0.000
313	B	313	SER	0	-0.014	-0.030	56.621	0.004	0.004	0.000	0.000	0.000	0.000
314	B	314	GLY	0	-0.041	-0.022	55.807	0.004	0.004	0.000	0.000	0.000	0.000
315	B	315	GLU	-1	-0.853	-0.907	54.661	-0.120	-0.120	0.000	0.000	0.000	0.000
316	B	316	ALA	0	0.027	0.001	49.890	-0.003	-0.003	0.000	0.000	0.000	0.000
317	B	317	TYR	0	-0.081	-0.049	50.706	-0.002	-0.002	0.000	0.000	0.000	0.000
318	B	318	LEU	0	-0.006	-0.011	52.983	0.001	0.001	0.000	0.000	0.000	0.000
319	B	319	LEU	0	-0.037	-0.002	47.722	0.001	0.001	0.000	0.000	0.000	0.000
320	B	320	LEU	0	0.037	0.015	46.984	-0.003	-0.003	0.000	0.000	0.000	0.000
321	B	321	GLU	-1	-0.775	-0.879	49.514	-0.112	-0.112	0.000	0.000	0.000	0.000
322	B	322	ARG	1	0.924	0.978	51.621	0.130	0.130	0.000	0.000	0.000	0.000
323	B	323	TYR	0	0.040	0.006	41.791	-0.004	-0.004	0.000	0.000	0.000	0.000
324	B	324	VAL	0	-0.026	-0.008	47.975	-0.002	-0.002	0.000	0.000	0.000	0.000
325	B	325	ALA	0	-0.050	-0.031	49.126	0.002	0.002	0.000	0.000	0.000	0.000
326	B	326	PHE	0	-0.048	-0.002	45.919	0.003	0.003	0.000	0.000	0.000	0.000
327	B	327	LEU	0	-0.006	-0.005	43.720	-0.002	-0.002	0.000	0.000	0.000	0.000
328	B	328	ARG	1	0.923	0.985	47.234	0.097	0.097	0.000	0.000	0.000	0.000
329	B	329	ALA	0	0.009	0.009	50.013	0.001	0.001	0.000	0.000	0.000	0.000

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