FMO DATABASE

FMODB ID: 6NLVZ

Calculation Name: 4JDM-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

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:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	263
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2242525.65744
FMO2-HF: Nuclear repulsion	2144585.742219
FMO2-HF: Total energy	-97939.915221
FMO2-MP2: Total energy	-98223.173411

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(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.
-16.455	-14.011	6.529	-4.385	-4.589	-0.039

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 : -0.017 / 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	B	3	ASN	0	-0.027	-0.015	3.814	-0.873	0.756	-0.017	-0.688	-0.924	0.000
4	B	4	SER	0	0.018	0.003	3.909	-1.390	-1.276	0.000	-0.058	-0.056	0.000
5	B	5	GLY	0	-0.037	-0.009	6.544	0.327	0.327	0.000	0.000	0.000	0.000
6	B	6	PHE	0	-0.007	-0.007	9.919	-0.020	-0.020	0.000	0.000	0.000	0.000
7	B	7	TYR	0	-0.014	-0.009	10.657	0.072	0.072	0.000	0.000	0.000	0.000
8	B	8	LEU	0	0.017	0.012	13.140	-0.023	-0.023	0.000	0.000	0.000	0.000
9	B	9	TYR	0	0.007	0.024	13.789	0.079	0.079	0.000	0.000	0.000	0.000
10	B	10	ASN	0	0.017	-0.005	15.960	-0.007	-0.007	0.000	0.000	0.000	0.000
11	B	11	THR	0	-0.007	-0.009	19.666	-0.005	-0.005	0.000	0.000	0.000	0.000
12	B	12	GLU	-1	-0.959	-0.976	17.562	-0.141	-0.141	0.000	0.000	0.000	0.000
13	B	13	ASN	0	-0.009	-0.012	17.209	0.004	0.004	0.000	0.000	0.000	0.000
14	B	14	CYS	0	-0.034	0.000	12.468	-0.024	-0.024	0.000	0.000	0.000	0.000
15	B	15	VAL	0	0.004	-0.010	10.859	-0.007	-0.007	0.000	0.000	0.000	0.000
16	B	16	PHE	0	-0.025	-0.002	5.255	0.103	0.103	0.000	0.000	0.000	0.000
17	B	17	ALA	0	0.031	-0.013	5.218	0.049	0.049	0.000	0.000	0.000	0.000
18	B	18	ASP	-1	-0.854	-0.905	2.073	-16.815	-16.210	6.547	-3.612	-3.540	-0.039
19	B	19	ASN	0	-0.037	-0.018	4.223	1.184	1.280	-0.001	-0.027	-0.069	0.000
20	B	20	ILE	0	-0.003	-0.017	7.963	-0.005	-0.005	0.000	0.000	0.000	0.000
21	B	21	LYS	1	0.949	0.972	11.177	0.814	0.814	0.000	0.000	0.000	0.000
22	B	22	VAL	0	-0.009	-0.006	14.588	0.014	0.014	0.000	0.000	0.000	0.000
23	B	23	GLY	0	0.006	-0.019	17.672	0.028	0.028	0.000	0.000	0.000	0.000
24	B	24	GLN	0	-0.022	-0.002	21.352	-0.010	-0.010	0.000	0.000	0.000	0.000
25	B	25	MET	0	-0.049	0.014	15.282	0.017	0.017	0.000	0.000	0.000	0.000
26	B	26	THR	0	-0.015	-0.006	19.213	-0.049	-0.049	0.000	0.000	0.000	0.000
27	B	27	GLU	-1	-0.928	-0.969	15.328	-0.559	-0.559	0.000	0.000	0.000	0.000
28	B	28	PRO	0	-0.036	-0.035	11.166	0.043	0.043	0.000	0.000	0.000	0.000
29	B	29	LEU	0	0.015	0.016	12.134	0.099	0.099	0.000	0.000	0.000	0.000
30	B	30	LYS	1	0.950	0.961	12.438	0.657	0.657	0.000	0.000	0.000	0.000
31	B	31	ASP	-1	-0.859	-0.938	14.887	-0.275	-0.275	0.000	0.000	0.000	0.000
32	B	32	GLN	0	0.000	-0.012	16.446	0.022	0.022	0.000	0.000	0.000	0.000
33	B	33	GLN	0	-0.024	0.013	16.474	-0.030	-0.030	0.000	0.000	0.000	0.000
34	B	34	ILE	0	0.021	0.018	16.468	-0.040	-0.040	0.000	0.000	0.000	0.000
35	B	35	ILE	0	-0.006	-0.012	15.130	0.001	0.001	0.000	0.000	0.000	0.000
36	B	36	LEU	0	0.017	0.017	18.940	0.032	0.032	0.000	0.000	0.000	0.000
37	B	37	GLY	0	0.016	0.005	22.703	-0.010	-0.010	0.000	0.000	0.000	0.000
38	B	38	THR	0	0.013	0.001	24.692	0.027	0.027	0.000	0.000	0.000	0.000
39	B	39	LYS	1	0.971	0.975	27.814	0.161	0.161	0.000	0.000	0.000	0.000
40	B	40	SER	0	-0.006	0.007	28.673	-0.001	-0.001	0.000	0.000	0.000	0.000
41	B	41	THR	0	-0.008	-0.008	23.412	-0.007	-0.007	0.000	0.000	0.000	0.000
42	B	42	PRO	0	0.013	-0.005	20.676	0.013	0.013	0.000	0.000	0.000	0.000
43	B	43	VAL	0	-0.002	0.017	21.761	-0.017	-0.017	0.000	0.000	0.000	0.000
44	B	44	ALA	0	0.046	0.022	18.438	-0.006	-0.006	0.000	0.000	0.000	0.000
45	B	45	ALA	0	-0.035	-0.016	20.097	0.037	0.037	0.000	0.000	0.000	0.000
46	B	46	LYS	1	0.987	0.996	21.017	0.185	0.185	0.000	0.000	0.000	0.000
47	B	47	MET	0	0.005	0.011	21.989	0.018	0.018	0.000	0.000	0.000	0.000
48	B	48	THR	0	-0.051	-0.037	24.037	0.002	0.002	0.000	0.000	0.000	0.000
49	B	49	ALA	0	0.028	0.015	27.053	-0.001	-0.001	0.000	0.000	0.000	0.000
50	B	50	SER	0	-0.033	-0.002	30.403	0.001	0.001	0.000	0.000	0.000	0.000
51	B	51	ASP	-1	-0.935	-0.996	33.858	-0.072	-0.072	0.000	0.000	0.000	0.000
52	B	52	GLY	0	-0.008	0.015	34.008	0.006	0.006	0.000	0.000	0.000	0.000
53	B	53	ILE	0	0.019	0.027	31.486	0.004	0.004	0.000	0.000	0.000	0.000
54	B	54	SER	0	-0.059	-0.007	29.289	-0.002	-0.002	0.000	0.000	0.000	0.000
55	B	55	LEU	0	0.023	0.004	23.898	-0.006	-0.006	0.000	0.000	0.000	0.000
56	B	56	THR	0	-0.032	-0.012	24.025	0.000	0.000	0.000	0.000	0.000	0.000
57	B	57	VAL	0	0.001	0.005	18.473	-0.002	-0.002	0.000	0.000	0.000	0.000
58	B	58	SER	0	0.016	0.010	17.336	0.021	0.021	0.000	0.000	0.000	0.000
59	B	59	ASN	0	-0.001	-0.007	13.811	-0.020	-0.020	0.000	0.000	0.000	0.000
60	B	60	ASN	0	-0.035	-0.029	12.640	-0.007	-0.007	0.000	0.000	0.000	0.000
61	B	61	SER	0	-0.013	0.024	12.394	0.061	0.061	0.000	0.000	0.000	0.000
62	B	62	SER	0	0.060	0.015	8.235	-0.014	-0.014	0.000	0.000	0.000	0.000
63	B	63	THR	0	-0.006	-0.007	10.140	-0.048	-0.048	0.000	0.000	0.000	0.000
64	B	64	ASN	0	-0.047	-0.035	12.119	0.013	0.013	0.000	0.000	0.000	0.000
65	B	65	ALA	0	0.027	0.044	13.749	0.003	0.003	0.000	0.000	0.000	0.000
66	B	66	SER	0	-0.058	-0.034	15.716	-0.014	-0.014	0.000	0.000	0.000	0.000
67	B	67	ILE	0	0.018	-0.004	18.904	-0.001	-0.001	0.000	0.000	0.000	0.000
68	B	68	THR	0	-0.017	-0.010	21.603	0.012	0.012	0.000	0.000	0.000	0.000
69	B	69	ILE	0	0.036	0.004	25.150	-0.007	-0.007	0.000	0.000	0.000	0.000
70	B	70	GLY	0	-0.019	-0.028	28.447	0.009	0.009	0.000	0.000	0.000	0.000
71	B	71	LEU	0	-0.020	-0.023	31.455	-0.004	-0.004	0.000	0.000	0.000	0.000
72	B	72	ASP	-1	-0.781	-0.894	34.510	-0.055	-0.055	0.000	0.000	0.000	0.000
73	B	73	ALA	0	-0.067	-0.036	36.207	0.004	0.004	0.000	0.000	0.000	0.000
74	B	74	GLU	-1	-0.925	-0.959	38.986	-0.019	-0.019	0.000	0.000	0.000	0.000
75	B	75	LYS	1	0.971	0.982	36.799	0.049	0.049	0.000	0.000	0.000	0.000
76	B	76	ALA	0	0.096	0.040	39.310	-0.001	-0.001	0.000	0.000	0.000	0.000
77	B	77	TYR	0	0.031	0.021	40.852	0.000	0.000	0.000	0.000	0.000	0.000
78	B	78	GLN	0	0.007	0.004	42.789	0.000	0.000	0.000	0.000	0.000	0.000
79	B	79	LEU	0	-0.013	-0.017	40.373	-0.001	-0.001	0.000	0.000	0.000	0.000
80	B	80	ILE	0	-0.042	-0.023	43.756	-0.001	-0.001	0.000	0.000	0.000	0.000
81	B	81	LEU	0	-0.056	-0.026	46.553	0.001	0.001	0.000	0.000	0.000	0.000
82	B	82	GLU	-1	-0.964	-0.967	46.234	-0.042	-0.042	0.000	0.000	0.000	0.000
83	B	83	LYS	1	0.807	0.917	46.606	0.047	0.047	0.000	0.000	0.000	0.000
84	B	84	LEU	0	-0.009	-0.011	48.059	0.001	0.001	0.000	0.000	0.000	0.000
85	B	85	GLY	0	0.060	0.035	51.920	0.001	0.001	0.000	0.000	0.000	0.000
86	B	86	ASN	0	-0.025	-0.027	54.700	0.002	0.002	0.000	0.000	0.000	0.000
87	B	87	GLN	0	0.042	0.016	53.732	0.002	0.002	0.000	0.000	0.000	0.000
88	B	88	ILE	0	-0.016	0.001	53.922	0.001	0.001	0.000	0.000	0.000	0.000
89	B	89	LEU	0	-0.008	-0.003	57.177	0.001	0.001	0.000	0.000	0.000	0.000
90	B	90	ASP	-1	-0.890	-0.959	60.886	-0.025	-0.025	0.000	0.000	0.000	0.000
91	B	91	GLY	0	-0.070	-0.014	59.077	0.000	0.000	0.000	0.000	0.000	0.000
92	B	92	ILE	0	-0.012	-0.019	56.327	0.001	0.001	0.000	0.000	0.000	0.000
93	B	93	ALA	0	-0.019	0.007	60.822	0.001	0.001	0.000	0.000	0.000	0.000
94	B	94	ASP	-1	-0.892	-0.959	63.784	-0.018	-0.018	0.000	0.000	0.000	0.000
95	B	95	THR	0	0.029	0.016	63.444	0.001	0.001	0.000	0.000	0.000	0.000
96	B	96	ILE	0	-0.015	0.004	63.090	0.001	0.001	0.000	0.000	0.000	0.000
97	B	97	VAL	0	0.017	0.025	66.210	0.001	0.001	0.000	0.000	0.000	0.000
98	B	98	ASP	-1	-0.915	-0.947	68.370	-0.012	-0.012	0.000	0.000	0.000	0.000
99	B	99	SER	0	-0.061	-0.057	68.660	0.001	0.001	0.000	0.000	0.000	0.000
100	B	100	THR	0	0.033	-0.017	67.516	0.000	0.000	0.000	0.000	0.000	0.000
101	B	101	VAL	0	-0.062	-0.023	70.810	0.001	0.001	0.000	0.000	0.000	0.000
102	B	102	GLN	0	0.019	-0.010	73.452	0.001	0.001	0.000	0.000	0.000	0.000
103	B	103	ASP	-1	-0.866	-0.894	73.139	-0.006	-0.006	0.000	0.000	0.000	0.000
104	B	104	ILE	0	-0.121	-0.074	71.689	0.001	0.001	0.000	0.000	0.000	0.000
105	B	105	LEU	0	-0.022	-0.004	75.813	0.000	0.000	0.000	0.000	0.000	0.000
106	B	106	ASP	-1	-0.793	-0.903	78.907	-0.007	-0.007	0.000	0.000	0.000	0.000
107	B	107	LYS	1	0.893	0.943	74.535	0.006	0.006	0.000	0.000	0.000	0.000
108	B	108	ILE	0	-0.010	-0.001	78.616	0.001	0.001	0.000	0.000	0.000	0.000
109	B	109	THR	0	-0.108	-0.047	81.227	0.000	0.000	0.000	0.000	0.000	0.000
110	B	110	THR	0	-0.041	-0.035	82.632	0.000	0.000	0.000	0.000	0.000	0.000
111	B	111	ASP	-1	-0.841	-0.888	80.810	-0.003	-0.003	0.000	0.000	0.000	0.000
112	B	112	PRO	0	0.012	0.006	83.529	0.000	0.000	0.000	0.000	0.000	0.000
113	B	113	SER	0	-0.108	-0.087	82.490	0.000	0.000	0.000	0.000	0.000	0.000
114	B	114	LEU	0	0.014	0.013	79.897	0.000	0.000	0.000	0.000	0.000	0.000
115	B	115	GLY	0	0.010	0.014	83.345	0.000	0.000	0.000	0.000	0.000	0.000
116	B	116	LEU	0	-0.036	-0.028	82.348	0.000	0.000	0.000	0.000	0.000	0.000
117	B	117	LEU	0	-0.021	-0.004	85.987	0.000	0.000	0.000	0.000	0.000	0.000
118	B	118	LYS	1	0.922	0.974	89.182	0.006	0.006	0.000	0.000	0.000	0.000
119	B	119	ALA	0	0.004	-0.002	92.726	0.000	0.000	0.000	0.000	0.000	0.000
120	B	120	PHE	0	0.043	0.003	95.538	0.000	0.000	0.000	0.000	0.000	0.000
121	B	121	ASN	0	-0.058	-0.032	98.773	0.000	0.000	0.000	0.000	0.000	0.000
122	B	122	ASN	0	0.021	0.005	102.020	0.000	0.000	0.000	0.000	0.000	0.000
123	B	123	PHE	0	0.005	0.014	104.356	0.000	0.000	0.000	0.000	0.000	0.000
124	B	124	PRO	0	0.018	0.004	108.547	0.000	0.000	0.000	0.000	0.000	0.000
125	B	125	ILE	0	-0.001	-0.013	111.551	0.000	0.000	0.000	0.000	0.000	0.000
126	B	126	THR	0	0.070	0.033	115.114	0.000	0.000	0.000	0.000	0.000	0.000
127	B	127	ASN	0	-0.054	-0.011	117.694	0.000	0.000	0.000	0.000	0.000	0.000
128	B	128	LYS	1	0.838	0.905	120.330	0.003	0.003	0.000	0.000	0.000	0.000
129	B	129	ILE	0	-0.003	-0.007	119.826	0.000	0.000	0.000	0.000	0.000	0.000
130	B	130	GLN	0	-0.009	0.002	124.159	0.000	0.000	0.000	0.000	0.000	0.000
131	B	131	CYS	0	-0.042	-0.020	123.330	0.000	0.000	0.000	0.000	0.000	0.000
132	B	132	ASN	0	0.019	-0.007	125.930	0.000	0.000	0.000	0.000	0.000	0.000
133	B	133	GLY	0	-0.012	0.012	125.514	0.000	0.000	0.000	0.000	0.000	0.000
134	B	134	LEU	0	0.036	0.012	125.981	0.000	0.000	0.000	0.000	0.000	0.000
135	B	135	PHE	0	-0.013	0.014	119.439	0.000	0.000	0.000	0.000	0.000	0.000
136	B	136	THR	0	-0.001	-0.010	124.954	0.000	0.000	0.000	0.000	0.000	0.000
137	B	137	PRO	0	0.065	0.003	124.488	0.000	0.000	0.000	0.000	0.000	0.000
138	B	138	SER	0	-0.010	0.004	124.121	0.000	0.000	0.000	0.000	0.000	0.000
139	B	139	ASN	0	0.029	0.015	123.183	0.000	0.000	0.000	0.000	0.000	0.000
140	B	140	ILE	0	-0.015	0.029	119.350	0.000	0.000	0.000	0.000	0.000	0.000
141	B	141	GLU	-1	-0.906	-0.968	117.035	0.000	0.000	0.000	0.000	0.000	0.000
142	B	142	THR	0	-0.083	-0.029	117.746	0.000	0.000	0.000	0.000	0.000	0.000
143	B	143	LEU	0	0.012	-0.009	114.541	0.000	0.000	0.000	0.000	0.000	0.000
144	B	144	LEU	0	-0.050	-0.037	118.494	0.000	0.000	0.000	0.000	0.000	0.000
145	B	145	GLY	0	-0.036	-0.003	120.929	0.000	0.000	0.000	0.000	0.000	0.000
146	B	146	GLY	0	-0.013	-0.007	121.021	0.000	0.000	0.000	0.000	0.000	0.000
147	B	147	THR	0	0.012	-0.015	122.135	0.000	0.000	0.000	0.000	0.000	0.000
148	B	148	GLU	-1	-0.962	-0.981	115.239	-0.002	-0.002	0.000	0.000	0.000	0.000
149	B	149	ILE	0	-0.003	-0.022	116.319	0.000	0.000	0.000	0.000	0.000	0.000
150	B	150	GLY	0	-0.002	0.002	113.948	0.000	0.000	0.000	0.000	0.000	0.000
151	B	151	LYS	1	0.890	0.956	110.546	0.001	0.001	0.000	0.000	0.000	0.000
152	B	152	PHE	0	0.018	0.004	106.968	0.000	0.000	0.000	0.000	0.000	0.000
153	B	153	THR	0	0.022	0.026	102.506	0.000	0.000	0.000	0.000	0.000	0.000
154	B	154	VAL	0	-0.002	0.019	100.625	0.000	0.000	0.000	0.000	0.000	0.000
155	B	155	THR	0	-0.002	-0.026	95.110	0.000	0.000	0.000	0.000	0.000	0.000
156	B	156	PRO	0	-0.042	0.005	94.351	0.000	0.000	0.000	0.000	0.000	0.000
157	B	157	LYS	1	0.915	0.951	90.287	0.004	0.004	0.000	0.000	0.000	0.000
158	B	158	SER	0	0.007	0.001	89.086	0.000	0.000	0.000	0.000	0.000	0.000
159	B	159	SER	0	-0.046	-0.033	87.852	0.000	0.000	0.000	0.000	0.000	0.000
160	B	160	GLY	0	-0.035	-0.012	89.973	0.000	0.000	0.000	0.000	0.000	0.000
161	B	161	SER	0	-0.052	-0.030	91.750	0.000	0.000	0.000	0.000	0.000	0.000
162	B	162	MET	0	0.015	-0.010	93.985	0.000	0.000	0.000	0.000	0.000	0.000
163	B	163	PHE	0	0.016	0.010	97.606	0.000	0.000	0.000	0.000	0.000	0.000
164	B	164	LEU	0	-0.042	-0.023	100.250	0.000	0.000	0.000	0.000	0.000	0.000
165	B	165	VAL	0	-0.006	-0.004	102.292	0.000	0.000	0.000	0.000	0.000	0.000
166	B	166	SER	0	-0.005	-0.018	105.569	0.000	0.000	0.000	0.000	0.000	0.000
167	B	167	ALA	0	0.008	0.009	108.094	0.000	0.000	0.000	0.000	0.000	0.000
168	B	168	ASP	-1	-0.829	-0.895	110.654	-0.004	-0.004	0.000	0.000	0.000	0.000
169	B	169	ILE	0	-0.005	-0.020	113.706	0.000	0.000	0.000	0.000	0.000	0.000
170	B	170	ILE	0	0.000	0.009	116.938	0.000	0.000	0.000	0.000	0.000	0.000
171	B	171	ALA	0	-0.005	-0.006	119.973	0.000	0.000	0.000	0.000	0.000	0.000
172	B	172	SER	0	0.006	-0.003	123.021	0.000	0.000	0.000	0.000	0.000	0.000
173	B	173	ARG	1	0.835	0.928	126.680	0.002	0.002	0.000	0.000	0.000	0.000
174	B	174	MET	0	0.022	0.005	129.472	0.000	0.000	0.000	0.000	0.000	0.000
175	B	175	GLU	-1	-0.840	-0.901	131.246	-0.003	-0.003	0.000	0.000	0.000	0.000
176	B	176	GLY	0	0.038	0.015	129.756	0.000	0.000	0.000	0.000	0.000	0.000
177	B	177	GLY	0	0.007	0.009	125.894	0.000	0.000	0.000	0.000	0.000	0.000
178	B	178	VAL	0	-0.013	-0.010	121.537	0.000	0.000	0.000	0.000	0.000	0.000
179	B	179	VAL	0	0.006	0.008	119.855	0.000	0.000	0.000	0.000	0.000	0.000
180	B	180	LEU	0	-0.032	-0.018	115.735	0.000	0.000	0.000	0.000	0.000	0.000
181	B	181	ALA	0	0.029	0.006	115.383	0.000	0.000	0.000	0.000	0.000	0.000
182	B	182	LEU	0	0.018	0.015	107.894	0.000	0.000	0.000	0.000	0.000	0.000
183	B	183	VAL	0	0.031	0.026	111.589	0.000	0.000	0.000	0.000	0.000	0.000
184	B	184	ARG	1	0.863	0.941	102.717	0.000	0.000	0.000	0.000	0.000	0.000
185	B	185	GLU	-1	-0.923	-0.969	107.994	0.000	0.000	0.000	0.000	0.000	0.000
186	B	186	GLY	0	0.005	0.004	107.558	0.000	0.000	0.000	0.000	0.000	0.000
187	B	187	ASP	-1	-0.872	-0.917	107.958	0.000	0.000	0.000	0.000	0.000	0.000
188	B	188	SER	0	-0.023	-0.030	110.615	0.000	0.000	0.000	0.000	0.000	0.000
189	B	189	LYS	1	0.988	0.986	112.149	0.000	0.000	0.000	0.000	0.000	0.000
190	B	190	PRO	0	-0.027	-0.018	112.617	0.000	0.000	0.000	0.000	0.000	0.000
191	B	191	CYS	0	-0.070	-0.044	108.345	0.000	0.000	0.000	0.000	0.000	0.000
192	B	192	ALA	0	0.010	0.005	109.404	0.000	0.000	0.000	0.000	0.000	0.000
193	B	193	ILE	0	-0.004	-0.001	111.511	0.000	0.000	0.000	0.000	0.000	0.000
194	B	194	SER	0	-0.029	-0.037	114.507	0.000	0.000	0.000	0.000	0.000	0.000
195	B	195	TYR	0	0.004	-0.013	116.264	0.000	0.000	0.000	0.000	0.000	0.000
196	B	196	GLY	0	0.050	0.031	118.749	0.000	0.000	0.000	0.000	0.000	0.000
197	B	197	TYR	0	-0.063	-0.058	121.074	0.000	0.000	0.000	0.000	0.000	0.000
198	B	198	SER	0	0.044	0.021	124.160	0.000	0.000	0.000	0.000	0.000	0.000
199	B	199	SER	0	0.038	0.028	126.820	0.000	0.000	0.000	0.000	0.000	0.000
200	B	200	GLY	0	0.013	-0.001	129.549	0.000	0.000	0.000	0.000	0.000	0.000
201	B	201	VAL	0	-0.101	-0.034	126.877	0.000	0.000	0.000	0.000	0.000	0.000
202	B	202	PRO	0	-0.013	-0.030	124.270	0.000	0.000	0.000	0.000	0.000	0.000
203	B	203	ASN	0	-0.013	-0.006	121.389	0.000	0.000	0.000	0.000	0.000	0.000
204	B	204	LEU	0	-0.006	0.015	114.396	0.000	0.000	0.000	0.000	0.000	0.000
205	B	205	CYS	0	-0.063	-0.009	118.686	0.000	0.000	0.000	0.000	0.000	0.000
206	B	206	SER	0	0.040	-0.021	113.088	0.000	0.000	0.000	0.000	0.000	0.000
207	B	207	LEU	0	-0.057	0.015	110.536	0.000	0.000	0.000	0.000	0.000	0.000
208	B	208	ARG	1	0.935	0.959	104.198	0.004	0.004	0.000	0.000	0.000	0.000
209	B	209	THR	0	-0.011	-0.009	106.422	0.000	0.000	0.000	0.000	0.000	0.000
210	B	210	SER	0	-0.010	0.000	101.468	0.000	0.000	0.000	0.000	0.000	0.000
211	B	211	ILE	0	0.020	0.020	101.399	0.000	0.000	0.000	0.000	0.000	0.000
212	B	212	THR	0	0.009	0.002	96.896	0.000	0.000	0.000	0.000	0.000	0.000
213	B	213	ASN	0	-0.024	-0.004	95.981	0.000	0.000	0.000	0.000	0.000	0.000
214	B	214	THR	0	0.014	-0.011	96.246	0.000	0.000	0.000	0.000	0.000	0.000
215	B	215	GLY	0	-0.012	-0.008	93.782	0.000	0.000	0.000	0.000	0.000	0.000
216	B	216	LEU	0	-0.007	0.008	88.828	0.000	0.000	0.000	0.000	0.000	0.000
217	B	217	THR	0	-0.010	-0.009	93.410	0.000	0.000	0.000	0.000	0.000	0.000
218	B	218	PRO	0	0.005	-0.011	96.452	0.000	0.000	0.000	0.000	0.000	0.000
219	B	219	THR	0	-0.022	0.014	99.653	0.000	0.000	0.000	0.000	0.000	0.000
220	B	220	THR	0	0.026	-0.006	102.434	0.000	0.000	0.000	0.000	0.000	0.000
221	B	221	TYR	0	-0.015	-0.017	102.288	0.000	0.000	0.000	0.000	0.000	0.000
222	B	222	SER	0	0.003	0.003	108.374	0.000	0.000	0.000	0.000	0.000	0.000
223	B	223	LEU	0	0.015	0.014	112.086	0.000	0.000	0.000	0.000	0.000	0.000
224	B	224	ARG	1	0.917	0.971	114.122	0.001	0.001	0.000	0.000	0.000	0.000
225	B	225	VAL	0	0.034	0.013	117.854	0.000	0.000	0.000	0.000	0.000	0.000
226	B	226	GLY	0	0.053	0.019	120.449	0.000	0.000	0.000	0.000	0.000	0.000
227	B	227	GLY	0	0.014	0.019	124.038	0.000	0.000	0.000	0.000	0.000	0.000
228	B	228	LEU	0	-0.004	-0.017	124.054	0.000	0.000	0.000	0.000	0.000	0.000
229	B	229	GLU	-1	-0.942	-0.969	126.459	-0.001	-0.001	0.000	0.000	0.000	0.000
230	B	230	SER	0	-0.048	-0.030	129.097	0.000	0.000	0.000	0.000	0.000	0.000
231	B	231	GLY	0	0.003	0.009	130.605	0.000	0.000	0.000	0.000	0.000	0.000
232	B	232	VAL	0	-0.013	-0.007	129.814	0.000	0.000	0.000	0.000	0.000	0.000
233	B	233	VAL	0	-0.025	-0.010	124.196	0.000	0.000	0.000	0.000	0.000	0.000
234	B	234	TRP	0	0.032	0.032	126.390	0.000	0.000	0.000	0.000	0.000	0.000
235	B	235	VAL	0	0.008	0.000	119.812	0.000	0.000	0.000	0.000	0.000	0.000
236	B	236	ASN	0	-0.016	0.001	118.048	0.000	0.000	0.000	0.000	0.000	0.000
237	B	237	ALA	0	-0.001	-0.009	122.188	0.000	0.000	0.000	0.000	0.000	0.000
238	B	238	LEU	0	-0.007	0.013	125.902	0.000	0.000	0.000	0.000	0.000	0.000
239	B	239	SER	0	0.033	0.012	128.931	0.000	0.000	0.000	0.000	0.000	0.000
240	B	240	ASN	0	-0.050	-0.029	131.232	0.000	0.000	0.000	0.000	0.000	0.000
241	B	241	GLY	0	0.072	0.049	129.476	0.000	0.000	0.000	0.000	0.000	0.000
242	B	242	ASN	0	-0.008	-0.035	128.920	0.000	0.000	0.000	0.000	0.000	0.000
243	B	243	ASP	-1	-0.830	-0.891	126.387	-0.004	-0.004	0.000	0.000	0.000	0.000
244	B	244	ILE	0	0.011	0.019	123.684	0.000	0.000	0.000	0.000	0.000	0.000
245	B	245	LEU	0	-0.017	-0.024	124.415	0.000	0.000	0.000	0.000	0.000	0.000
246	B	246	GLY	0	-0.030	-0.006	126.916	0.000	0.000	0.000	0.000	0.000	0.000
247	B	247	ILE	0	-0.003	0.010	121.041	0.000	0.000	0.000	0.000	0.000	0.000
248	B	248	THR	0	0.009	-0.003	119.953	0.000	0.000	0.000	0.000	0.000	0.000
249	B	249	ASN	0	0.001	-0.002	119.075	0.000	0.000	0.000	0.000	0.000	0.000
250	B	250	THR	0	-0.013	-0.012	113.700	0.000	0.000	0.000	0.000	0.000	0.000
251	B	251	SER	0	-0.012	-0.004	115.333	0.000	0.000	0.000	0.000	0.000	0.000
252	B	252	ASN	0	-0.035	-0.030	109.785	0.000	0.000	0.000	0.000	0.000	0.000
253	B	253	VAL	0	0.026	0.029	108.310	0.000	0.000	0.000	0.000	0.000	0.000
254	B	254	SER	0	-0.037	-0.017	104.606	0.000	0.000	0.000	0.000	0.000	0.000
255	B	255	PHE	0	0.009	0.010	101.956	0.000	0.000	0.000	0.000	0.000	0.000
256	B	256	LEU	0	0.015	0.008	97.604	0.000	0.000	0.000	0.000	0.000	0.000
257	B	257	GLU	-1	-0.737	-0.829	93.658	-0.003	-0.003	0.000	0.000	0.000	0.000
258	B	258	VAL	0	-0.033	-0.016	94.770	0.000	0.000	0.000	0.000	0.000	0.000
259	B	259	ILE	0	0.020	-0.006	89.254	0.000	0.000	0.000	0.000	0.000	0.000
260	B	260	PRO	0	-0.032	-0.006	91.655	0.000	0.000	0.000	0.000	0.000	0.000
261	B	261	GLN	0	0.023	0.021	87.475	0.000	0.000	0.000	0.000	0.000	0.000
262	B	262	THR	0	0.010	-0.003	87.907	0.000	0.000	0.000	0.000	0.000	0.000
263	B	263	ASN	0	-0.024	0.003	86.818	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)