FMO DATABASE

FMODB ID: Z6R5N

Calculation Name: 4JDM-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4JDM

Chain ID: B

ChEMBL ID:

UniProt ID:

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	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	263
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2241588.109632
FMO2-HF: Nuclear repulsion	2143646.278647
FMO2-HF: Total energy	-97941.830986
FMO2-MP2: Total energy	-98224.886787

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.
-19.385	-18.671	12.19	-7.157	-5.746	-0.064

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 : -0.012 / q_NPA : -0.015

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	ASN	0	-0.040	-0.021	3.856	-0.823	1.435	-0.019	-1.104	-1.135	0.003
4	B	4	SER	0	0.020	0.010	4.585	-1.409	-1.406	-0.001	-0.016	0.015	0.000
5	B	5	GLY	0	-0.038	-0.013	7.200	0.402	0.402	0.000	0.000	0.000	0.000
6	B	6	PHE	0	-0.012	-0.008	10.594	0.047	0.047	0.000	0.000	0.000	0.000
7	B	7	TYR	0	-0.012	-0.008	10.910	-0.033	-0.033	0.000	0.000	0.000	0.000
8	B	8	LEU	0	0.019	0.016	13.265	0.051	0.051	0.000	0.000	0.000	0.000
9	B	9	TYR	0	0.001	0.016	13.890	0.029	0.029	0.000	0.000	0.000	0.000
10	B	10	ASN	0	0.009	-0.007	15.755	0.046	0.046	0.000	0.000	0.000	0.000
11	B	11	THR	0	0.003	-0.003	19.364	-0.002	-0.002	0.000	0.000	0.000	0.000
12	B	12	GLU	-1	-0.948	-0.974	17.703	-0.307	-0.307	0.000	0.000	0.000	0.000
13	B	13	ASN	0	-0.031	-0.020	17.351	-0.082	-0.082	0.000	0.000	0.000	0.000
14	B	14	CYS	0	-0.017	0.008	12.922	0.022	0.022	0.000	0.000	0.000	0.000
15	B	15	VAL	0	0.003	-0.013	11.441	-0.026	-0.026	0.000	0.000	0.000	0.000
16	B	16	PHE	0	-0.028	-0.005	5.661	0.207	0.207	0.000	0.000	0.000	0.000
17	B	17	ALA	0	0.037	-0.009	5.731	-0.037	-0.037	0.000	0.000	0.000	0.000
18	B	18	ASP	-1	-0.818	-0.885	1.826	-19.473	-21.136	12.211	-6.004	-4.544	-0.067
19	B	19	ASN	0	-0.031	-0.027	4.209	1.355	1.471	-0.001	-0.033	-0.082	0.000
20	B	20	ILE	0	-0.004	-0.005	7.919	-0.198	-0.198	0.000	0.000	0.000	0.000
21	B	21	LYS	1	0.872	0.920	11.268	0.643	0.643	0.000	0.000	0.000	0.000
22	B	22	VAL	0	-0.006	-0.005	14.665	-0.025	-0.025	0.000	0.000	0.000	0.000
23	B	23	GLY	0	0.017	-0.011	17.818	0.039	0.039	0.000	0.000	0.000	0.000
24	B	24	GLN	0	-0.019	-0.002	21.459	-0.002	-0.002	0.000	0.000	0.000	0.000
25	B	25	MET	0	-0.039	0.025	15.240	0.016	0.016	0.000	0.000	0.000	0.000
26	B	26	THR	0	0.063	0.018	19.235	-0.037	-0.037	0.000	0.000	0.000	0.000
27	B	27	GLU	-1	-0.860	-0.912	15.465	-0.260	-0.260	0.000	0.000	0.000	0.000
28	B	28	PRO	0	-0.018	-0.012	11.317	0.028	0.028	0.000	0.000	0.000	0.000
29	B	29	LEU	0	0.022	0.020	12.332	0.085	0.085	0.000	0.000	0.000	0.000
30	B	30	LYS	1	0.832	0.893	12.654	0.228	0.228	0.000	0.000	0.000	0.000
31	B	31	ASP	-1	-0.802	-0.900	15.163	0.109	0.109	0.000	0.000	0.000	0.000
32	B	32	GLN	0	-0.047	-0.044	16.880	-0.041	-0.041	0.000	0.000	0.000	0.000
33	B	33	GLN	0	-0.022	0.009	16.637	-0.052	-0.052	0.000	0.000	0.000	0.000
34	B	34	ILE	0	0.013	0.014	16.831	-0.009	-0.009	0.000	0.000	0.000	0.000
35	B	35	ILE	0	-0.002	-0.010	14.856	-0.010	-0.010	0.000	0.000	0.000	0.000
36	B	36	LEU	0	0.023	0.020	19.043	0.015	0.015	0.000	0.000	0.000	0.000
37	B	37	GLY	0	0.014	0.004	22.796	-0.012	-0.012	0.000	0.000	0.000	0.000
38	B	38	THR	0	0.007	-0.013	24.747	0.023	0.023	0.000	0.000	0.000	0.000
39	B	39	LYS	1	0.968	0.974	27.866	0.112	0.112	0.000	0.000	0.000	0.000
40	B	40	SER	0	-0.005	0.009	28.958	-0.004	-0.004	0.000	0.000	0.000	0.000
41	B	41	THR	0	-0.003	0.006	23.613	-0.014	-0.014	0.000	0.000	0.000	0.000
42	B	42	PRO	0	0.012	-0.006	20.812	0.018	0.018	0.000	0.000	0.000	0.000
43	B	43	VAL	0	-0.010	0.008	21.728	-0.016	-0.016	0.000	0.000	0.000	0.000
44	B	44	ALA	0	0.049	0.027	18.550	-0.002	-0.002	0.000	0.000	0.000	0.000
45	B	45	ALA	0	-0.032	-0.016	20.175	0.020	0.020	0.000	0.000	0.000	0.000
46	B	46	LYS	1	0.933	0.971	21.321	-0.001	-0.001	0.000	0.000	0.000	0.000
47	B	47	MET	0	0.018	0.015	22.464	0.004	0.004	0.000	0.000	0.000	0.000
48	B	48	THR	0	-0.058	-0.039	24.495	0.019	0.019	0.000	0.000	0.000	0.000
49	B	49	ALA	0	0.031	0.022	27.555	-0.007	-0.007	0.000	0.000	0.000	0.000
50	B	50	SER	0	-0.036	-0.026	30.937	0.004	0.004	0.000	0.000	0.000	0.000
51	B	51	ASP	-1	-0.875	-0.942	34.371	-0.002	-0.002	0.000	0.000	0.000	0.000
52	B	52	GLY	0	-0.007	0.008	34.295	0.003	0.003	0.000	0.000	0.000	0.000
53	B	53	ILE	0	0.011	0.024	31.576	0.006	0.006	0.000	0.000	0.000	0.000
54	B	54	SER	0	-0.058	-0.006	29.589	0.003	0.003	0.000	0.000	0.000	0.000
55	B	55	LEU	0	0.049	0.019	24.214	-0.008	-0.008	0.000	0.000	0.000	0.000
56	B	56	THR	0	-0.039	-0.017	24.275	0.005	0.005	0.000	0.000	0.000	0.000
57	B	57	VAL	0	0.002	0.002	18.848	-0.010	-0.010	0.000	0.000	0.000	0.000
58	B	58	SER	0	-0.008	-0.003	17.252	0.001	0.001	0.000	0.000	0.000	0.000
59	B	59	ASN	0	-0.012	-0.018	14.087	-0.011	-0.011	0.000	0.000	0.000	0.000
60	B	60	ASN	0	-0.023	-0.023	12.871	0.042	0.042	0.000	0.000	0.000	0.000
61	B	61	SER	0	0.004	0.035	12.623	0.054	0.054	0.000	0.000	0.000	0.000
62	B	62	SER	0	0.049	0.016	8.365	-0.075	-0.075	0.000	0.000	0.000	0.000
63	B	63	THR	0	0.019	-0.005	10.462	-0.058	-0.058	0.000	0.000	0.000	0.000
64	B	64	ASN	0	-0.051	-0.034	12.389	0.022	0.022	0.000	0.000	0.000	0.000
65	B	65	ALA	0	0.014	0.035	14.028	-0.006	-0.006	0.000	0.000	0.000	0.000
66	B	66	SER	0	-0.043	-0.025	16.084	-0.043	-0.043	0.000	0.000	0.000	0.000
67	B	67	ILE	0	0.005	-0.007	19.308	0.014	0.014	0.000	0.000	0.000	0.000
68	B	68	THR	0	0.007	0.002	22.037	-0.006	-0.006	0.000	0.000	0.000	0.000
69	B	69	ILE	0	0.001	-0.007	25.570	-0.001	-0.001	0.000	0.000	0.000	0.000
70	B	70	GLY	0	0.005	-0.015	28.885	0.002	0.002	0.000	0.000	0.000	0.000
71	B	71	LEU	0	-0.018	-0.021	31.876	-0.006	-0.006	0.000	0.000	0.000	0.000
72	B	72	ASP	-1	-0.820	-0.918	34.785	0.024	0.024	0.000	0.000	0.000	0.000
73	B	73	ALA	0	-0.066	-0.036	36.464	0.004	0.004	0.000	0.000	0.000	0.000
74	B	74	GLU	-1	-0.918	-0.950	39.224	0.046	0.046	0.000	0.000	0.000	0.000
75	B	75	LYS	1	0.906	0.940	37.319	-0.031	-0.031	0.000	0.000	0.000	0.000
76	B	76	ALA	0	0.102	0.051	39.540	-0.004	-0.004	0.000	0.000	0.000	0.000
77	B	77	TYR	0	0.011	0.005	41.124	-0.003	-0.003	0.000	0.000	0.000	0.000
78	B	78	GLN	0	0.039	0.023	42.881	-0.001	-0.001	0.000	0.000	0.000	0.000
79	B	79	LEU	0	-0.004	-0.016	40.697	-0.002	-0.002	0.000	0.000	0.000	0.000
80	B	80	ILE	0	-0.028	-0.015	43.880	-0.003	-0.003	0.000	0.000	0.000	0.000
81	B	81	LEU	0	-0.043	-0.018	46.838	-0.002	-0.002	0.000	0.000	0.000	0.000
82	B	82	GLU	-1	-0.897	-0.919	46.415	0.004	0.004	0.000	0.000	0.000	0.000
83	B	83	LYS	1	0.720	0.858	47.123	-0.002	-0.002	0.000	0.000	0.000	0.000
84	B	84	LEU	0	0.005	0.004	48.849	-0.001	-0.001	0.000	0.000	0.000	0.000
85	B	85	GLY	0	0.056	0.031	52.369	0.001	0.001	0.000	0.000	0.000	0.000
86	B	86	ASN	0	-0.054	-0.033	54.986	0.001	0.001	0.000	0.000	0.000	0.000
87	B	87	GLN	0	0.057	0.015	54.278	0.001	0.001	0.000	0.000	0.000	0.000
88	B	88	ILE	0	0.001	0.008	53.783	0.000	0.000	0.000	0.000	0.000	0.000
89	B	89	LEU	0	-0.011	-0.003	57.595	0.000	0.000	0.000	0.000	0.000	0.000
90	B	90	ASP	-1	-0.906	-0.964	61.249	-0.004	-0.004	0.000	0.000	0.000	0.000
91	B	91	GLY	0	-0.046	-0.007	59.652	-0.001	-0.001	0.000	0.000	0.000	0.000
92	B	92	ILE	0	-0.029	-0.027	56.512	0.000	0.000	0.000	0.000	0.000	0.000
93	B	93	ALA	0	-0.010	0.011	61.257	0.001	0.001	0.000	0.000	0.000	0.000
94	B	94	ASP	-1	-0.844	-0.932	64.217	0.000	0.000	0.000	0.000	0.000	0.000
95	B	95	THR	0	-0.019	-0.006	63.855	0.001	0.001	0.000	0.000	0.000	0.000
96	B	96	ILE	0	0.006	0.007	63.616	0.001	0.001	0.000	0.000	0.000	0.000
97	B	97	VAL	0	-0.011	0.001	66.616	0.001	0.001	0.000	0.000	0.000	0.000
98	B	98	ASP	-1	-0.910	-0.941	68.792	0.002	0.002	0.000	0.000	0.000	0.000
99	B	99	SER	0	-0.051	-0.040	69.009	0.001	0.001	0.000	0.000	0.000	0.000
100	B	100	THR	0	-0.017	-0.036	68.040	0.000	0.000	0.000	0.000	0.000	0.000
101	B	101	VAL	0	-0.009	0.000	71.215	0.000	0.000	0.000	0.000	0.000	0.000
102	B	102	GLN	0	0.026	-0.001	73.868	0.001	0.001	0.000	0.000	0.000	0.000
103	B	103	ASP	-1	-0.856	-0.884	73.763	0.009	0.009	0.000	0.000	0.000	0.000
104	B	104	ILE	0	-0.027	-0.030	71.832	0.000	0.000	0.000	0.000	0.000	0.000
105	B	105	LEU	0	-0.010	0.002	76.212	0.000	0.000	0.000	0.000	0.000	0.000
106	B	106	ASP	-1	-0.842	-0.923	79.292	0.005	0.005	0.000	0.000	0.000	0.000
107	B	107	LYS	1	0.806	0.890	75.044	-0.009	-0.009	0.000	0.000	0.000	0.000
108	B	108	ILE	0	-0.020	-0.010	78.483	0.000	0.000	0.000	0.000	0.000	0.000
109	B	109	THR	0	-0.080	-0.032	81.602	0.000	0.000	0.000	0.000	0.000	0.000
110	B	110	THR	0	-0.059	-0.041	82.945	0.000	0.000	0.000	0.000	0.000	0.000
111	B	111	ASP	-1	-0.858	-0.917	80.914	0.011	0.011	0.000	0.000	0.000	0.000
112	B	112	PRO	0	-0.002	0.006	83.904	0.000	0.000	0.000	0.000	0.000	0.000
113	B	113	SER	0	-0.104	-0.068	82.788	0.000	0.000	0.000	0.000	0.000	0.000
114	B	114	LEU	0	0.031	0.023	79.656	0.000	0.000	0.000	0.000	0.000	0.000
115	B	115	GLY	0	0.014	0.019	83.616	0.000	0.000	0.000	0.000	0.000	0.000
116	B	116	LEU	0	-0.034	-0.025	82.988	-0.001	-0.001	0.000	0.000	0.000	0.000
117	B	117	LEU	0	0.005	-0.003	86.862	0.000	0.000	0.000	0.000	0.000	0.000
118	B	118	LYS	1	0.906	0.976	89.515	-0.007	-0.007	0.000	0.000	0.000	0.000
119	B	119	ALA	0	0.014	0.007	93.033	0.000	0.000	0.000	0.000	0.000	0.000
120	B	120	PHE	0	0.038	-0.003	95.891	0.000	0.000	0.000	0.000	0.000	0.000
121	B	121	ASN	0	-0.046	-0.032	99.116	0.000	0.000	0.000	0.000	0.000	0.000
122	B	122	ASN	0	0.014	-0.001	102.395	0.000	0.000	0.000	0.000	0.000	0.000
123	B	123	PHE	0	0.019	0.014	104.754	0.000	0.000	0.000	0.000	0.000	0.000
124	B	124	PRO	0	0.018	0.005	108.944	0.000	0.000	0.000	0.000	0.000	0.000
125	B	125	ILE	0	-0.032	-0.024	111.941	0.000	0.000	0.000	0.000	0.000	0.000
126	B	126	THR	0	0.068	0.028	115.510	0.000	0.000	0.000	0.000	0.000	0.000
127	B	127	ASN	0	-0.052	-0.009	118.101	0.000	0.000	0.000	0.000	0.000	0.000
128	B	128	LYS	1	0.855	0.927	120.730	-0.002	-0.002	0.000	0.000	0.000	0.000
129	B	129	ILE	0	0.002	-0.006	120.085	0.000	0.000	0.000	0.000	0.000	0.000
130	B	130	GLN	0	-0.011	-0.001	124.550	0.000	0.000	0.000	0.000	0.000	0.000
131	B	131	CYS	0	-0.037	-0.023	123.884	0.000	0.000	0.000	0.000	0.000	0.000
132	B	132	ASN	0	0.000	-0.010	126.281	0.000	0.000	0.000	0.000	0.000	0.000
133	B	133	GLY	0	-0.001	0.016	125.813	0.000	0.000	0.000	0.000	0.000	0.000
134	B	134	LEU	0	0.030	0.008	126.275	0.000	0.000	0.000	0.000	0.000	0.000
135	B	135	PHE	0	0.004	0.019	119.736	0.000	0.000	0.000	0.000	0.000	0.000
136	B	136	THR	0	0.027	0.013	125.240	0.000	0.000	0.000	0.000	0.000	0.000
137	B	137	PRO	0	0.051	0.003	124.725	0.000	0.000	0.000	0.000	0.000	0.000
138	B	138	SER	0	-0.031	-0.006	124.388	0.000	0.000	0.000	0.000	0.000	0.000
139	B	139	ASN	0	0.001	-0.008	123.438	0.000	0.000	0.000	0.000	0.000	0.000
140	B	140	ILE	0	0.001	0.023	119.649	0.000	0.000	0.000	0.000	0.000	0.000
141	B	141	GLU	-1	-0.792	-0.888	117.142	0.008	0.008	0.000	0.000	0.000	0.000
142	B	142	THR	0	-0.073	-0.023	118.008	0.000	0.000	0.000	0.000	0.000	0.000
143	B	143	LEU	0	0.013	0.000	114.757	0.000	0.000	0.000	0.000	0.000	0.000
144	B	144	LEU	0	-0.047	-0.036	118.765	0.000	0.000	0.000	0.000	0.000	0.000
145	B	145	GLY	0	-0.035	-0.002	121.208	0.000	0.000	0.000	0.000	0.000	0.000
146	B	146	GLY	0	-0.023	-0.009	121.306	0.000	0.000	0.000	0.000	0.000	0.000
147	B	147	THR	0	-0.001	-0.016	122.442	0.000	0.000	0.000	0.000	0.000	0.000
148	B	148	GLU	-1	-0.842	-0.894	115.276	0.005	0.005	0.000	0.000	0.000	0.000
149	B	149	ILE	0	0.002	-0.024	116.706	0.000	0.000	0.000	0.000	0.000	0.000
150	B	150	GLY	0	-0.006	-0.001	114.332	0.000	0.000	0.000	0.000	0.000	0.000
151	B	151	LYS	1	0.825	0.915	111.398	-0.005	-0.005	0.000	0.000	0.000	0.000
152	B	152	PHE	0	0.007	0.004	107.333	0.000	0.000	0.000	0.000	0.000	0.000
153	B	153	THR	0	0.027	0.024	102.813	0.000	0.000	0.000	0.000	0.000	0.000
154	B	154	VAL	0	-0.001	0.019	101.005	0.000	0.000	0.000	0.000	0.000	0.000
155	B	155	THR	0	-0.009	-0.030	95.557	0.000	0.000	0.000	0.000	0.000	0.000
156	B	156	PRO	0	-0.035	0.009	94.696	0.000	0.000	0.000	0.000	0.000	0.000
157	B	157	LYS	1	0.887	0.939	89.717	-0.007	-0.007	0.000	0.000	0.000	0.000
158	B	158	SER	0	0.004	-0.003	89.643	0.000	0.000	0.000	0.000	0.000	0.000
159	B	159	SER	0	-0.038	-0.034	88.215	0.000	0.000	0.000	0.000	0.000	0.000
160	B	160	GLY	0	-0.034	-0.012	90.259	0.000	0.000	0.000	0.000	0.000	0.000
161	B	161	SER	0	-0.014	-0.008	92.034	0.000	0.000	0.000	0.000	0.000	0.000
162	B	162	MET	0	-0.003	-0.020	94.280	0.000	0.000	0.000	0.000	0.000	0.000
163	B	163	PHE	0	0.005	0.005	97.869	0.000	0.000	0.000	0.000	0.000	0.000
164	B	164	LEU	0	-0.035	-0.016	100.516	0.000	0.000	0.000	0.000	0.000	0.000
165	B	165	VAL	0	-0.004	-0.005	102.516	0.000	0.000	0.000	0.000	0.000	0.000
166	B	166	SER	0	-0.004	0.000	105.821	0.000	0.000	0.000	0.000	0.000	0.000
167	B	167	ALA	0	0.011	0.009	108.335	0.000	0.000	0.000	0.000	0.000	0.000
168	B	168	ASP	-1	-0.836	-0.886	110.946	0.004	0.004	0.000	0.000	0.000	0.000
169	B	169	ILE	0	0.003	-0.022	113.961	0.000	0.000	0.000	0.000	0.000	0.000
170	B	170	ILE	0	0.011	0.016	117.221	0.000	0.000	0.000	0.000	0.000	0.000
171	B	171	ALA	0	0.002	-0.007	120.255	0.000	0.000	0.000	0.000	0.000	0.000
172	B	172	SER	0	0.009	0.005	123.296	0.000	0.000	0.000	0.000	0.000	0.000
173	B	173	ARG	1	0.842	0.926	126.942	-0.004	-0.004	0.000	0.000	0.000	0.000
174	B	174	MET	0	0.022	0.008	129.730	0.000	0.000	0.000	0.000	0.000	0.000
175	B	175	GLU	-1	-0.837	-0.882	131.504	0.004	0.004	0.000	0.000	0.000	0.000
176	B	176	GLY	0	0.051	0.019	129.987	0.000	0.000	0.000	0.000	0.000	0.000
177	B	177	GLY	0	0.010	0.008	126.117	0.000	0.000	0.000	0.000	0.000	0.000
178	B	178	VAL	0	-0.015	-0.015	121.743	0.000	0.000	0.000	0.000	0.000	0.000
179	B	179	VAL	0	0.006	0.008	120.012	0.000	0.000	0.000	0.000	0.000	0.000
180	B	180	LEU	0	-0.033	-0.017	116.034	0.000	0.000	0.000	0.000	0.000	0.000
181	B	181	ALA	0	0.022	0.003	115.680	0.000	0.000	0.000	0.000	0.000	0.000
182	B	182	LEU	0	0.006	0.007	108.243	0.000	0.000	0.000	0.000	0.000	0.000
183	B	183	VAL	0	0.024	0.005	111.875	0.000	0.000	0.000	0.000	0.000	0.000
184	B	184	ARG	1	0.839	0.892	103.311	-0.009	-0.009	0.000	0.000	0.000	0.000
185	B	185	GLU	-1	-0.878	-0.939	108.422	0.006	0.006	0.000	0.000	0.000	0.000
186	B	186	GLY	0	0.018	0.005	107.826	0.000	0.000	0.000	0.000	0.000	0.000
187	B	187	ASP	-1	-0.843	-0.869	108.301	0.009	0.009	0.000	0.000	0.000	0.000
188	B	188	SER	0	-0.010	-0.023	110.877	0.000	0.000	0.000	0.000	0.000	0.000
189	B	189	LYS	1	0.840	0.897	113.268	-0.008	-0.008	0.000	0.000	0.000	0.000
190	B	190	PRO	0	-0.031	-0.010	112.888	0.000	0.000	0.000	0.000	0.000	0.000
191	B	191	CYS	0	-0.013	-0.016	108.564	0.000	0.000	0.000	0.000	0.000	0.000
192	B	192	ALA	0	-0.023	-0.007	109.688	0.000	0.000	0.000	0.000	0.000	0.000
193	B	193	ILE	0	0.007	0.003	111.800	0.000	0.000	0.000	0.000	0.000	0.000
194	B	194	SER	0	-0.034	-0.030	114.663	0.000	0.000	0.000	0.000	0.000	0.000
195	B	195	TYR	0	0.007	-0.008	116.517	0.000	0.000	0.000	0.000	0.000	0.000
196	B	196	GLY	0	0.050	0.034	118.974	0.000	0.000	0.000	0.000	0.000	0.000
197	B	197	TYR	0	-0.089	-0.079	121.301	0.000	0.000	0.000	0.000	0.000	0.000
198	B	198	SER	0	0.088	0.041	124.396	0.000	0.000	0.000	0.000	0.000	0.000
199	B	199	SER	0	0.015	0.020	127.057	0.000	0.000	0.000	0.000	0.000	0.000
200	B	200	GLY	0	0.011	-0.004	129.789	0.000	0.000	0.000	0.000	0.000	0.000
201	B	201	VAL	0	-0.091	-0.033	127.322	0.000	0.000	0.000	0.000	0.000	0.000
202	B	202	PRO	0	-0.013	-0.030	124.514	0.000	0.000	0.000	0.000	0.000	0.000
203	B	203	ASN	0	-0.040	-0.027	121.907	0.000	0.000	0.000	0.000	0.000	0.000
204	B	204	LEU	0	-0.005	0.016	114.705	0.000	0.000	0.000	0.000	0.000	0.000
205	B	205	CYS	0	-0.075	-0.018	118.923	0.000	0.000	0.000	0.000	0.000	0.000
206	B	206	SER	0	0.045	-0.025	113.711	0.000	0.000	0.000	0.000	0.000	0.000
207	B	207	LEU	0	-0.056	0.002	110.852	0.000	0.000	0.000	0.000	0.000	0.000
208	B	208	ARG	1	0.917	0.943	104.600	-0.005	-0.005	0.000	0.000	0.000	0.000
209	B	209	THR	0	-0.010	-0.007	106.889	0.000	0.000	0.000	0.000	0.000	0.000
210	B	210	SER	0	-0.002	0.000	101.729	0.000	0.000	0.000	0.000	0.000	0.000
211	B	211	ILE	0	0.008	0.013	102.141	0.000	0.000	0.000	0.000	0.000	0.000
212	B	212	THR	0	0.011	0.000	97.292	0.000	0.000	0.000	0.000	0.000	0.000
213	B	213	ASN	0	-0.037	-0.010	96.315	0.000	0.000	0.000	0.000	0.000	0.000
214	B	214	THR	0	0.021	-0.007	96.522	0.000	0.000	0.000	0.000	0.000	0.000
215	B	215	GLY	0	-0.019	-0.010	94.053	0.000	0.000	0.000	0.000	0.000	0.000
216	B	216	LEU	0	-0.009	0.007	89.047	0.000	0.000	0.000	0.000	0.000	0.000
217	B	217	THR	0	-0.008	-0.009	93.709	0.000	0.000	0.000	0.000	0.000	0.000
218	B	218	PRO	0	0.002	-0.015	96.764	0.000	0.000	0.000	0.000	0.000	0.000
219	B	219	THR	0	-0.020	0.020	100.007	0.000	0.000	0.000	0.000	0.000	0.000
220	B	220	THR	0	0.016	-0.007	102.746	0.000	0.000	0.000	0.000	0.000	0.000
221	B	221	TYR	0	-0.016	-0.014	102.701	0.000	0.000	0.000	0.000	0.000	0.000
222	B	222	SER	0	-0.010	-0.022	108.693	0.000	0.000	0.000	0.000	0.000	0.000
223	B	223	LEU	0	0.002	0.008	112.417	0.000	0.000	0.000	0.000	0.000	0.000
224	B	224	ARG	1	0.873	0.938	114.460	-0.006	-0.006	0.000	0.000	0.000	0.000
225	B	225	VAL	0	0.021	0.005	118.178	0.000	0.000	0.000	0.000	0.000	0.000
226	B	226	GLY	0	0.065	0.026	120.756	0.000	0.000	0.000	0.000	0.000	0.000
227	B	227	GLY	0	0.018	0.016	124.330	0.000	0.000	0.000	0.000	0.000	0.000
228	B	228	LEU	0	-0.015	-0.019	124.296	0.000	0.000	0.000	0.000	0.000	0.000
229	B	229	GLU	-1	-0.923	-0.968	126.741	0.005	0.005	0.000	0.000	0.000	0.000
230	B	230	SER	0	-0.037	-0.017	129.387	0.000	0.000	0.000	0.000	0.000	0.000
231	B	231	GLY	0	0.003	0.011	130.874	0.000	0.000	0.000	0.000	0.000	0.000
232	B	232	VAL	0	-0.018	-0.011	130.254	0.000	0.000	0.000	0.000	0.000	0.000
233	B	233	VAL	0	-0.018	-0.004	124.474	0.000	0.000	0.000	0.000	0.000	0.000
234	B	234	TRP	0	0.023	0.031	126.717	0.000	0.000	0.000	0.000	0.000	0.000
235	B	235	VAL	0	-0.004	-0.004	120.165	0.000	0.000	0.000	0.000	0.000	0.000
236	B	236	ASN	0	-0.010	0.002	118.623	0.000	0.000	0.000	0.000	0.000	0.000
237	B	237	ALA	0	0.001	-0.002	122.533	0.000	0.000	0.000	0.000	0.000	0.000
238	B	238	LEU	0	0.009	0.009	126.246	0.000	0.000	0.000	0.000	0.000	0.000
239	B	239	SER	0	0.037	0.013	129.245	0.000	0.000	0.000	0.000	0.000	0.000
240	B	240	ASN	0	-0.052	-0.043	131.530	0.000	0.000	0.000	0.000	0.000	0.000
241	B	241	GLY	0	0.049	0.041	129.841	0.000	0.000	0.000	0.000	0.000	0.000
242	B	242	ASN	0	-0.026	-0.035	129.308	0.000	0.000	0.000	0.000	0.000	0.000
243	B	243	ASP	-1	-0.832	-0.906	126.246	0.002	0.002	0.000	0.000	0.000	0.000
244	B	244	ILE	0	0.032	0.036	124.152	0.000	0.000	0.000	0.000	0.000	0.000
245	B	245	LEU	0	-0.017	-0.025	125.030	0.000	0.000	0.000	0.000	0.000	0.000
246	B	246	GLY	0	-0.026	-0.003	127.263	0.000	0.000	0.000	0.000	0.000	0.000
247	B	247	ILE	0	-0.018	0.001	121.450	0.000	0.000	0.000	0.000	0.000	0.000
248	B	248	THR	0	0.021	0.011	120.517	0.000	0.000	0.000	0.000	0.000	0.000
249	B	249	ASN	0	-0.016	-0.014	119.422	0.000	0.000	0.000	0.000	0.000	0.000
250	B	250	THR	0	-0.019	-0.015	114.087	0.000	0.000	0.000	0.000	0.000	0.000
251	B	251	SER	0	0.000	0.004	115.662	0.000	0.000	0.000	0.000	0.000	0.000
252	B	252	ASN	0	-0.034	-0.022	110.052	0.000	0.000	0.000	0.000	0.000	0.000
253	B	253	VAL	0	0.027	0.025	108.768	0.000	0.000	0.000	0.000	0.000	0.000
254	B	254	SER	0	-0.027	-0.002	104.865	0.000	0.000	0.000	0.000	0.000	0.000
255	B	255	PHE	0	0.007	0.000	102.295	0.000	0.000	0.000	0.000	0.000	0.000
256	B	256	LEU	0	0.008	-0.003	97.712	0.000	0.000	0.000	0.000	0.000	0.000
257	B	257	GLU	-1	-0.732	-0.818	94.077	0.008	0.008	0.000	0.000	0.000	0.000
258	B	258	VAL	0	-0.016	-0.012	94.971	0.000	0.000	0.000	0.000	0.000	0.000
259	B	259	ILE	0	0.020	-0.010	89.625	0.000	0.000	0.000	0.000	0.000	0.000
260	B	260	PRO	0	-0.018	0.009	91.878	0.000	0.000	0.000	0.000	0.000	0.000
261	B	261	GLN	0	-0.001	0.007	87.619	0.001	0.001	0.000	0.000	0.000	0.000
262	B	262	THR	0	0.038	0.014	88.050	0.000	0.000	0.000	0.000	0.000	0.000
263	B	263	ASN	0	-0.055	-0.020	87.624	0.000	0.000	0.000	0.000	0.000	0.000

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