FMO DATABASE

FMODB ID: G55Z1

Calculation Name: 5J98-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5J98

Chain ID: B

ChEMBL ID:

UniProt ID: A7LM73

Base Structure: X-ray

Registration Date: 2023-09-21

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	OptHSide
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	260
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3508766.691307
FMO2-HF: Nuclear repulsion	3403492.591228
FMO2-HF: Total energy	-105274.100078
FMO2-MP2: Total energy	-105576.422761

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.
-3.799	2.539	1.614	-3.582	-4.369	-0.012

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 : -0.020 / q_NPA : -0.014

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	ARG	1	0.761	0.885	3.532	0.735	5.033	-0.035	-2.283	-1.980	0.002
4	B	4	PRO	0	-0.061	-0.026	4.581	-0.618	-0.529	-0.001	-0.008	-0.079	0.000
5	B	5	GLU	-1	-0.876	-0.936	5.294	-1.623	-1.623	0.000	0.000	0.000	0.000
6	B	6	GLY	0	0.006	-0.007	2.296	-1.486	-1.007	1.302	-0.956	-0.826	0.000
7	B	7	SER	0	0.016	-0.019	2.879	-2.785	-1.351	0.349	-0.333	-1.449	-0.014
8	B	8	GLU	-1	-0.877	-0.921	5.140	-0.676	-0.638	-0.001	-0.002	-0.035	0.000
9	B	9	GLU	-1	-0.954	-0.969	8.769	1.033	1.033	0.000	0.000	0.000	0.000
10	B	10	ARG	1	0.790	0.883	10.337	-0.512	-0.512	0.000	0.000	0.000	0.000
11	B	11	THR	0	0.013	-0.003	13.813	0.059	0.059	0.000	0.000	0.000	0.000
12	B	12	VAL	0	-0.006	-0.007	16.659	-0.039	-0.039	0.000	0.000	0.000	0.000
13	B	13	GLN	0	-0.028	-0.001	20.095	0.012	0.012	0.000	0.000	0.000	0.000
14	B	14	THR	0	-0.044	-0.028	22.903	-0.017	-0.017	0.000	0.000	0.000	0.000
15	B	15	SER	0	-0.016	-0.029	26.340	0.009	0.009	0.000	0.000	0.000	0.000
16	B	16	ASN	0	-0.034	-0.025	26.660	-0.001	-0.001	0.000	0.000	0.000	0.000
17	B	17	VAL	0	-0.018	-0.006	22.946	0.006	0.006	0.000	0.000	0.000	0.000
18	B	18	VAL	0	0.008	-0.007	18.280	-0.015	-0.015	0.000	0.000	0.000	0.000
19	B	19	LEU	0	-0.025	-0.005	18.341	0.025	0.025	0.000	0.000	0.000	0.000
20	B	20	GLY	0	0.026	0.028	14.152	-0.066	-0.066	0.000	0.000	0.000	0.000
21	B	21	GLU	-1	-0.808	-0.847	13.473	0.452	0.452	0.000	0.000	0.000	0.000
22	B	22	THR	0	-0.006	-0.018	8.311	0.001	0.001	0.000	0.000	0.000	0.000
23	B	23	ASN	0	-0.007	0.009	9.899	-0.019	-0.019	0.000	0.000	0.000	0.000
24	B	24	ILE	0	-0.020	-0.008	12.488	-0.129	-0.129	0.000	0.000	0.000	0.000
25	B	25	GLU	-1	-0.795	-0.873	15.768	0.387	0.387	0.000	0.000	0.000	0.000
26	B	26	SER	0	-0.038	-0.001	18.738	-0.041	-0.041	0.000	0.000	0.000	0.000
27	B	27	GLN	0	0.003	-0.031	21.777	-0.003	-0.003	0.000	0.000	0.000	0.000
28	B	28	ASP	-1	-0.794	-0.892	24.886	0.157	0.157	0.000	0.000	0.000	0.000
29	B	29	ILE	0	-0.056	-0.029	28.649	0.004	0.004	0.000	0.000	0.000	0.000
30	B	30	ALA	0	0.002	-0.001	31.839	-0.007	-0.007	0.000	0.000	0.000	0.000
31	B	31	SER	0	-0.027	-0.027	34.557	-0.010	-0.010	0.000	0.000	0.000	0.000
32	B	32	LYS	1	0.976	0.990	36.293	-0.061	-0.061	0.000	0.000	0.000	0.000
33	B	33	GLU	-1	-0.774	-0.869	33.103	0.103	0.103	0.000	0.000	0.000	0.000
34	B	34	TYR	0	-0.122	-0.089	37.501	-0.010	-0.010	0.000	0.000	0.000	0.000
35	B	35	SER	0	0.072	0.046	39.957	0.003	0.003	0.000	0.000	0.000	0.000
36	B	36	PRO	0	-0.039	-0.015	41.770	-0.003	-0.003	0.000	0.000	0.000	0.000
37	B	37	THR	0	0.016	-0.008	44.760	-0.003	-0.003	0.000	0.000	0.000	0.000
38	B	38	TRP	0	0.035	-0.003	48.413	-0.001	-0.001	0.000	0.000	0.000	0.000
39	B	39	ASP	-1	-0.774	-0.869	45.872	0.060	0.060	0.000	0.000	0.000	0.000
40	B	40	ARG	1	0.968	0.981	47.405	-0.042	-0.042	0.000	0.000	0.000	0.000
41	B	41	LEU	0	-0.036	-0.007	51.300	-0.002	-0.002	0.000	0.000	0.000	0.000
42	B	42	ALA	0	-0.046	-0.013	51.295	0.000	0.000	0.000	0.000	0.000	0.000
43	B	43	SER	0	-0.011	-0.014	51.642	0.000	0.000	0.000	0.000	0.000	0.000
44	B	44	SER	0	0.020	0.011	53.434	-0.001	-0.001	0.000	0.000	0.000	0.000
45	B	45	GLU	-1	-0.894	-0.927	51.767	0.051	0.051	0.000	0.000	0.000	0.000
46	B	46	VAL	0	-0.005	-0.014	49.109	0.001	0.001	0.000	0.000	0.000	0.000
47	B	47	SER	0	-0.046	-0.029	46.189	0.002	0.002	0.000	0.000	0.000	0.000
48	B	48	ASP	-1	-0.784	-0.849	44.609	0.055	0.055	0.000	0.000	0.000	0.000
49	B	49	GLU	-1	-0.911	-0.985	40.338	0.066	0.066	0.000	0.000	0.000	0.000
50	B	50	TYR	0	-0.055	-0.053	38.827	-0.002	-0.002	0.000	0.000	0.000	0.000
51	B	51	PRO	0	0.083	0.050	35.114	0.008	0.008	0.000	0.000	0.000	0.000
52	B	52	MET	0	0.017	0.011	31.344	0.008	0.008	0.000	0.000	0.000	0.000
53	B	53	LEU	0	-0.032	-0.001	32.680	0.008	0.008	0.000	0.000	0.000	0.000
54	B	54	THR	0	0.011	-0.021	33.259	0.009	0.009	0.000	0.000	0.000	0.000
55	B	55	ASP	-1	-0.873	-0.920	30.634	0.121	0.121	0.000	0.000	0.000	0.000
56	B	56	ARG	1	0.858	0.946	28.148	-0.152	-0.152	0.000	0.000	0.000	0.000
57	B	57	TRP	0	0.044	0.008	23.950	0.010	0.010	0.000	0.000	0.000	0.000
58	B	58	LEU	0	-0.070	-0.026	25.967	0.004	0.004	0.000	0.000	0.000	0.000
59	B	59	PHE	0	0.003	0.006	23.311	0.008	0.008	0.000	0.000	0.000	0.000
60	B	60	TRP	0	-0.013	-0.029	25.859	-0.026	-0.026	0.000	0.000	0.000	0.000
61	B	61	LYS	1	0.879	0.933	27.526	-0.247	-0.247	0.000	0.000	0.000	0.000
62	B	62	SER	0	0.023	0.002	22.449	0.012	0.012	0.000	0.000	0.000	0.000
63	B	63	VAL	0	-0.061	-0.036	24.398	-0.030	-0.030	0.000	0.000	0.000	0.000
64	B	64	LYS	1	0.915	0.967	23.289	-0.381	-0.381	0.000	0.000	0.000	0.000
65	B	65	TRP	0	-0.008	-0.009	21.023	-0.060	-0.060	0.000	0.000	0.000	0.000
66	B	66	GLU	-1	-0.815	-0.896	23.252	0.425	0.425	0.000	0.000	0.000	0.000
67	B	67	VAL	0	0.002	-0.011	23.101	-0.022	-0.022	0.000	0.000	0.000	0.000
68	B	68	ASN	0	-0.085	-0.055	25.673	-0.006	-0.006	0.000	0.000	0.000	0.000
69	B	69	ASP	-1	-0.830	-0.894	28.466	0.260	0.260	0.000	0.000	0.000	0.000
70	B	70	SER	0	0.025	0.032	26.357	0.005	0.005	0.000	0.000	0.000	0.000
71	B	71	ALA	0	0.003	0.003	28.364	0.000	0.000	0.000	0.000	0.000	0.000
72	B	72	PHE	0	0.001	-0.017	30.330	0.006	0.006	0.000	0.000	0.000	0.000
73	B	73	GLY	0	0.016	0.004	30.901	-0.016	-0.016	0.000	0.000	0.000	0.000
74	B	74	LYS	1	0.763	0.892	29.763	-0.292	-0.292	0.000	0.000	0.000	0.000
75	B	75	MET	0	-0.018	-0.021	30.450	0.008	0.008	0.000	0.000	0.000	0.000
76	B	76	LEU	0	-0.019	0.002	25.391	-0.005	-0.005	0.000	0.000	0.000	0.000
77	B	77	VAL	0	-0.001	-0.005	28.213	-0.003	-0.003	0.000	0.000	0.000	0.000
78	B	78	GLN	0	0.077	0.069	30.975	-0.016	-0.016	0.000	0.000	0.000	0.000
79	B	79	GLU	-1	-0.829	-0.871	32.753	0.204	0.204	0.000	0.000	0.000	0.000
80	B	80	LYS	1	0.848	0.910	35.539	-0.134	-0.134	0.000	0.000	0.000	0.000
81	B	81	PHE	0	-0.016	0.012	31.526	0.005	0.005	0.000	0.000	0.000	0.000
82	B	82	PRO	0	0.008	-0.010	35.417	-0.009	-0.009	0.000	0.000	0.000	0.000
83	B	83	GLN	0	-0.034	-0.038	36.392	0.009	0.009	0.000	0.000	0.000	0.000
84	B	84	SER	0	-0.022	-0.054	35.242	-0.004	-0.004	0.000	0.000	0.000	0.000
85	B	85	TRP	0	-0.004	0.000	30.107	-0.002	-0.002	0.000	0.000	0.000	0.000
86	B	86	VAL	0	0.026	-0.007	33.938	0.001	0.001	0.000	0.000	0.000	0.000
87	B	87	GLN	0	-0.072	-0.040	36.469	-0.004	-0.004	0.000	0.000	0.000	0.000
88	B	88	MET	0	-0.014	0.013	30.283	0.004	0.004	0.000	0.000	0.000	0.000
89	B	89	ASP	-1	-0.804	-0.864	34.904	0.157	0.157	0.000	0.000	0.000	0.000
90	B	90	VAL	0	-0.006	-0.006	36.508	-0.012	-0.012	0.000	0.000	0.000	0.000
91	B	91	ASN	0	0.019	0.008	38.785	0.005	0.005	0.000	0.000	0.000	0.000
92	B	92	VAL	0	0.022	0.000	40.962	0.006	0.006	0.000	0.000	0.000	0.000
93	B	93	ASN	0	-0.014	-0.005	42.651	0.003	0.003	0.000	0.000	0.000	0.000
94	B	94	ASN	0	-0.052	-0.032	40.333	-0.004	-0.004	0.000	0.000	0.000	0.000
95	B	95	ILE	0	0.022	0.007	42.238	0.001	0.001	0.000	0.000	0.000	0.000
96	B	96	PRO	0	0.009	0.012	40.548	0.002	0.002	0.000	0.000	0.000	0.000
97	B	97	ARG	1	0.845	0.911	37.678	-0.147	-0.147	0.000	0.000	0.000	0.000
98	B	98	TYR	0	-0.034	-0.038	39.628	0.008	0.008	0.000	0.000	0.000	0.000
99	B	99	THR	0	0.016	-0.007	40.316	-0.002	-0.002	0.000	0.000	0.000	0.000
100	B	100	ASN	0	-0.052	-0.024	36.502	-0.011	-0.011	0.000	0.000	0.000	0.000
101	B	101	ILE	0	0.014	0.023	32.658	0.001	0.001	0.000	0.000	0.000	0.000
102	B	102	PRO	0	0.068	0.028	32.624	-0.005	-0.005	0.000	0.000	0.000	0.000
103	B	103	ASN	0	0.054	0.026	30.442	-0.007	-0.007	0.000	0.000	0.000	0.000
104	B	104	PHE	0	0.029	-0.021	33.014	-0.005	-0.005	0.000	0.000	0.000	0.000
105	B	105	ILE	0	0.009	0.033	37.586	-0.005	-0.005	0.000	0.000	0.000	0.000
106	B	106	PRO	0	-0.023	-0.005	38.710	-0.005	-0.005	0.000	0.000	0.000	0.000
107	B	107	PHE	0	0.015	-0.014	37.646	-0.004	-0.004	0.000	0.000	0.000	0.000
108	B	108	ASN	0	-0.013	-0.005	42.597	0.000	0.000	0.000	0.000	0.000	0.000
109	B	109	ILE	0	0.025	0.016	44.749	-0.002	-0.002	0.000	0.000	0.000	0.000
110	B	110	HIS	0	0.006	0.031	45.037	-0.004	-0.004	0.000	0.000	0.000	0.000
111	B	111	GLN	0	0.002	0.015	47.124	0.007	0.007	0.000	0.000	0.000	0.000
112	B	112	TYR	0	-0.048	-0.042	47.407	0.004	0.004	0.000	0.000	0.000	0.000
113	B	113	MET	0	0.018	0.027	38.566	-0.001	-0.001	0.000	0.000	0.000	0.000
114	B	114	ARG	1	0.842	0.914	40.955	-0.077	-0.077	0.000	0.000	0.000	0.000
115	B	115	ALA	0	0.011	0.020	36.822	-0.003	-0.003	0.000	0.000	0.000	0.000
116	B	116	ASP	-1	-0.861	-0.913	35.273	0.099	0.099	0.000	0.000	0.000	0.000
117	B	117	PHE	0	0.012	-0.015	32.452	0.001	0.001	0.000	0.000	0.000	0.000
118	B	118	GLU	-1	-0.888	-0.940	27.527	0.154	0.154	0.000	0.000	0.000	0.000
119	B	119	VAL	0	0.006	-0.010	26.416	0.004	0.004	0.000	0.000	0.000	0.000
120	B	120	LYS	1	0.794	0.897	19.705	-0.333	-0.333	0.000	0.000	0.000	0.000
121	B	121	ILE	0	-0.039	-0.030	21.410	-0.006	-0.006	0.000	0.000	0.000	0.000
122	B	122	TYR	0	-0.033	-0.044	17.314	0.029	0.029	0.000	0.000	0.000	0.000
123	B	123	VAL	0	0.012	-0.009	16.859	-0.033	-0.033	0.000	0.000	0.000	0.000
124	B	124	ASN	0	0.007	0.007	12.155	-0.079	-0.079	0.000	0.000	0.000	0.000
125	B	125	PRO	0	-0.010	0.009	12.917	0.021	0.021	0.000	0.000	0.000	0.000
126	B	126	ASN	0	-0.004	-0.015	10.307	0.177	0.177	0.000	0.000	0.000	0.000
127	B	127	ASP	-1	-0.866	-0.938	8.504	1.994	1.994	0.000	0.000	0.000	0.000
128	B	128	PHE	0	-0.042	-0.014	10.462	-0.287	-0.287	0.000	0.000	0.000	0.000
129	B	129	VAL	0	-0.063	-0.022	14.010	-0.171	-0.171	0.000	0.000	0.000	0.000
130	B	130	SER	0	-0.001	-0.005	16.199	-0.013	-0.013	0.000	0.000	0.000	0.000
131	B	131	GLY	0	0.028	0.008	18.767	-0.034	-0.034	0.000	0.000	0.000	0.000
132	B	132	TRP	0	-0.011	-0.018	20.141	0.038	0.038	0.000	0.000	0.000	0.000
133	B	133	LEU	0	0.019	0.033	21.763	-0.034	-0.034	0.000	0.000	0.000	0.000
134	B	134	ILE	0	-0.016	-0.011	23.954	-0.003	-0.003	0.000	0.000	0.000	0.000
135	B	135	MET	0	-0.007	0.020	25.125	-0.002	-0.002	0.000	0.000	0.000	0.000
136	B	136	ALA	0	0.025	0.007	27.547	-0.009	-0.009	0.000	0.000	0.000	0.000
137	B	137	PHE	0	0.002	0.007	30.963	0.002	0.002	0.000	0.000	0.000	0.000
138	B	138	LEU	0	0.006	0.003	33.841	-0.009	-0.009	0.000	0.000	0.000	0.000
139	B	139	TYR	0	-0.015	-0.025	37.583	0.000	0.000	0.000	0.000	0.000	0.000
140	B	140	GLN	0	-0.022	-0.049	40.072	-0.006	-0.006	0.000	0.000	0.000	0.000
141	B	141	GLY	0	0.073	0.030	40.946	-0.004	-0.004	0.000	0.000	0.000	0.000
142	B	142	SER	0	-0.032	-0.022	41.980	-0.001	-0.001	0.000	0.000	0.000	0.000
143	B	143	GLU	-1	-0.916	-0.937	43.700	0.098	0.098	0.000	0.000	0.000	0.000
144	B	144	MET	0	-0.034	0.003	43.800	-0.003	-0.003	0.000	0.000	0.000	0.000
145	B	145	PHE	0	0.025	0.002	46.888	0.003	0.003	0.000	0.000	0.000	0.000
146	B	146	ASP	-1	-0.807	-0.875	45.870	0.109	0.109	0.000	0.000	0.000	0.000
147	B	147	TYR	0	0.014	-0.005	39.161	0.006	0.006	0.000	0.000	0.000	0.000
148	B	148	LYS	1	0.950	0.948	41.622	-0.118	-0.118	0.000	0.000	0.000	0.000
149	B	149	LEU	0	-0.003	-0.008	41.474	0.006	0.006	0.000	0.000	0.000	0.000
150	B	150	ARG	1	0.805	0.867	39.691	-0.113	-0.113	0.000	0.000	0.000	0.000
151	B	151	ARG	1	0.872	0.915	37.153	-0.164	-0.164	0.000	0.000	0.000	0.000
152	B	152	ASN	0	0.008	0.034	35.780	0.013	0.013	0.000	0.000	0.000	0.000
153	B	153	PRO	0	0.126	0.062	31.663	-0.007	-0.007	0.000	0.000	0.000	0.000
154	B	154	ALA	0	-0.037	-0.022	33.192	0.001	0.001	0.000	0.000	0.000	0.000
155	B	155	ALA	0	-0.038	-0.026	35.443	-0.008	-0.008	0.000	0.000	0.000	0.000
156	B	156	LEU	0	0.024	-0.002	31.354	-0.005	-0.005	0.000	0.000	0.000	0.000
157	B	157	MET	0	-0.069	-0.017	28.631	0.004	0.004	0.000	0.000	0.000	0.000
158	B	158	GLN	0	-0.072	-0.036	32.743	-0.011	-0.011	0.000	0.000	0.000	0.000
159	B	159	MET	0	-0.050	0.021	34.031	-0.008	-0.008	0.000	0.000	0.000	0.000
160	B	160	PRO	0	0.017	0.031	32.529	0.008	0.008	0.000	0.000	0.000	0.000
161	B	161	HIS	1	0.837	0.893	27.791	-0.199	-0.199	0.000	0.000	0.000	0.000
162	B	162	VAL	0	0.020	0.034	23.924	-0.006	-0.006	0.000	0.000	0.000	0.000
163	B	163	LEU	0	-0.044	-0.039	23.095	0.002	0.002	0.000	0.000	0.000	0.000
164	B	164	VAL	0	0.024	0.017	17.928	0.008	0.008	0.000	0.000	0.000	0.000
165	B	165	ASN	0	0.029	0.016	17.330	0.015	0.015	0.000	0.000	0.000	0.000
166	B	166	VAL	0	0.014	-0.007	16.029	0.085	0.085	0.000	0.000	0.000	0.000
167	B	167	GLY	0	0.012	0.002	14.557	0.118	0.118	0.000	0.000	0.000	0.000
168	B	168	ALA	0	-0.064	-0.030	12.606	0.048	0.048	0.000	0.000	0.000	0.000
169	B	169	ALA	0	-0.016	-0.003	10.997	0.113	0.113	0.000	0.000	0.000	0.000
170	B	170	ASN	0	-0.033	-0.006	12.948	0.049	0.049	0.000	0.000	0.000	0.000
171	B	171	GLU	-1	-0.716	-0.861	13.252	0.814	0.814	0.000	0.000	0.000	0.000
172	B	172	ALA	0	-0.007	-0.016	17.118	-0.043	-0.043	0.000	0.000	0.000	0.000
173	B	173	THR	0	0.002	-0.016	20.814	0.003	0.003	0.000	0.000	0.000	0.000
174	B	174	LEU	0	-0.041	-0.018	23.858	-0.018	-0.018	0.000	0.000	0.000	0.000
175	B	175	LYS	1	0.898	0.934	27.495	-0.123	-0.123	0.000	0.000	0.000	0.000
176	B	176	ILE	0	-0.014	-0.022	30.142	-0.005	-0.005	0.000	0.000	0.000	0.000
177	B	177	PRO	0	0.001	0.014	33.538	-0.004	-0.004	0.000	0.000	0.000	0.000
178	B	178	TYR	0	-0.006	-0.019	36.421	0.004	0.004	0.000	0.000	0.000	0.000
179	B	179	ARG	1	0.839	0.904	39.431	-0.095	-0.095	0.000	0.000	0.000	0.000
180	B	180	TYR	0	0.030	0.024	42.122	0.003	0.003	0.000	0.000	0.000	0.000
181	B	181	VAL	0	0.011	0.010	44.874	-0.004	-0.004	0.000	0.000	0.000	0.000
182	B	182	ARG	1	0.928	0.976	47.757	-0.086	-0.086	0.000	0.000	0.000	0.000
183	B	183	PRO	0	0.015	0.010	46.938	0.005	0.005	0.000	0.000	0.000	0.000
184	B	184	PHE	0	0.024	0.007	45.789	0.000	0.000	0.000	0.000	0.000	0.000
185	B	185	MET	0	-0.013	0.016	39.837	0.002	0.002	0.000	0.000	0.000	0.000
186	B	186	ARG	1	0.945	0.977	45.503	-0.079	-0.079	0.000	0.000	0.000	0.000
187	B	187	CYS	0	0.036	0.020	44.119	0.007	0.007	0.000	0.000	0.000	0.000
188	B	188	LYS	1	0.867	0.952	44.729	-0.082	-0.082	0.000	0.000	0.000	0.000
189	B	189	ASP	-1	-0.825	-0.884	47.422	0.093	0.093	0.000	0.000	0.000	0.000
190	B	190	ILE	0	-0.009	0.000	50.258	-0.003	-0.003	0.000	0.000	0.000	0.000
191	B	191	LEU	0	-0.054	-0.043	53.097	0.001	0.001	0.000	0.000	0.000	0.000
192	B	192	ARG	1	0.906	0.947	52.143	-0.083	-0.083	0.000	0.000	0.000	0.000
193	B	193	GLY	0	-0.034	-0.018	56.771	-0.002	-0.002	0.000	0.000	0.000	0.000
194	B	194	ASP	-1	-0.811	-0.899	60.168	0.054	0.054	0.000	0.000	0.000	0.000
195	B	195	ASN	0	-0.035	-0.026	63.424	0.002	0.002	0.000	0.000	0.000	0.000
196	B	196	LEU	0	-0.041	-0.016	66.148	0.000	0.000	0.000	0.000	0.000	0.000
197	B	197	ILE	0	-0.006	0.009	61.139	0.001	0.001	0.000	0.000	0.000	0.000
198	B	198	THR	0	-0.016	-0.017	57.613	0.002	0.002	0.000	0.000	0.000	0.000
199	B	199	GLY	0	0.028	0.015	56.999	0.001	0.001	0.000	0.000	0.000	0.000
200	B	200	VAL	0	-0.008	-0.007	52.256	0.001	0.001	0.000	0.000	0.000	0.000
201	B	201	THR	0	-0.077	-0.048	48.605	0.000	0.000	0.000	0.000	0.000	0.000
202	B	202	GLU	-1	-0.767	-0.844	44.854	0.122	0.122	0.000	0.000	0.000	0.000
203	B	203	PRO	0	0.000	0.001	43.939	-0.001	-0.001	0.000	0.000	0.000	0.000
204	B	204	LEU	0	-0.009	-0.013	39.857	0.006	0.006	0.000	0.000	0.000	0.000
205	B	205	ASN	0	-0.016	-0.013	40.395	0.013	0.013	0.000	0.000	0.000	0.000
206	B	206	MET	0	0.024	0.029	37.039	-0.008	-0.008	0.000	0.000	0.000	0.000
207	B	207	GLY	0	0.010	-0.001	38.756	-0.004	-0.004	0.000	0.000	0.000	0.000
208	B	208	VAL	0	-0.068	0.003	36.084	0.002	0.002	0.000	0.000	0.000	0.000
209	B	209	LEU	0	-0.006	0.001	29.354	-0.001	-0.001	0.000	0.000	0.000	0.000
210	B	210	PHE	0	0.004	-0.018	31.977	-0.002	-0.002	0.000	0.000	0.000	0.000
211	B	211	VAL	0	0.016	-0.003	25.592	0.010	0.010	0.000	0.000	0.000	0.000
212	B	212	GLU	-1	-0.810	-0.928	28.402	0.226	0.226	0.000	0.000	0.000	0.000
213	B	213	VAL	0	-0.033	0.000	26.269	0.023	0.023	0.000	0.000	0.000	0.000
214	B	214	LEU	0	-0.028	-0.008	25.446	-0.026	-0.026	0.000	0.000	0.000	0.000
215	B	215	ILE	0	-0.020	-0.029	23.948	-0.024	-0.024	0.000	0.000	0.000	0.000
216	B	216	PRO	0	-0.044	-0.022	24.420	0.032	0.032	0.000	0.000	0.000	0.000
217	B	217	PHE	0	0.043	0.011	18.223	0.010	0.010	0.000	0.000	0.000	0.000
218	B	218	ARG	1	0.938	0.973	21.568	-0.398	-0.398	0.000	0.000	0.000	0.000
219	B	219	THR	0	0.017	-0.001	18.689	0.045	0.045	0.000	0.000	0.000	0.000
220	B	220	SER	0	0.037	0.022	18.822	-0.080	-0.080	0.000	0.000	0.000	0.000
221	B	221	ALA	0	0.037	0.003	20.670	-0.002	-0.002	0.000	0.000	0.000	0.000
222	B	222	ALA	0	-0.001	0.015	20.161	-0.028	-0.028	0.000	0.000	0.000	0.000
223	B	223	SER	0	0.048	0.017	22.162	0.029	0.029	0.000	0.000	0.000	0.000
224	B	224	SER	0	-0.009	-0.004	18.860	-0.005	-0.005	0.000	0.000	0.000	0.000
225	B	225	ALA	0	0.008	0.020	17.437	0.084	0.084	0.000	0.000	0.000	0.000
226	B	226	PRO	0	0.058	0.015	15.301	-0.090	-0.090	0.000	0.000	0.000	0.000
227	B	227	LYS	1	0.839	0.920	18.570	-0.505	-0.505	0.000	0.000	0.000	0.000
228	B	228	SER	0	0.006	-0.014	20.279	-0.071	-0.071	0.000	0.000	0.000	0.000
229	B	229	LEU	0	-0.016	0.006	16.259	0.085	0.085	0.000	0.000	0.000	0.000
230	B	230	ASP	-1	-0.880	-0.941	18.891	0.487	0.487	0.000	0.000	0.000	0.000
231	B	231	VAL	0	-0.034	-0.017	19.313	0.055	0.055	0.000	0.000	0.000	0.000
232	B	232	SER	0	0.025	0.026	20.295	-0.068	-0.068	0.000	0.000	0.000	0.000
233	B	233	LEU	0	-0.018	0.001	22.104	0.006	0.006	0.000	0.000	0.000	0.000
234	B	234	PHE	0	0.040	0.014	20.640	-0.010	-0.010	0.000	0.000	0.000	0.000
235	B	235	VAL	0	-0.018	-0.012	24.915	-0.005	-0.005	0.000	0.000	0.000	0.000
236	B	236	LYS	1	0.883	0.967	27.565	-0.139	-0.139	0.000	0.000	0.000	0.000
237	B	237	MET	0	-0.076	-0.037	29.711	-0.003	-0.003	0.000	0.000	0.000	0.000
238	B	238	THR	0	0.021	0.011	31.676	-0.002	-0.002	0.000	0.000	0.000	0.000
239	B	239	ASN	0	-0.011	-0.012	33.836	-0.009	-0.009	0.000	0.000	0.000	0.000
240	B	240	ALA	0	-0.046	-0.024	36.909	-0.001	-0.001	0.000	0.000	0.000	0.000
241	B	241	LYS	1	0.844	0.926	38.737	-0.066	-0.066	0.000	0.000	0.000	0.000
242	B	242	PHE	0	-0.008	-0.021	38.954	0.006	0.006	0.000	0.000	0.000	0.000
243	B	243	THR	0	0.002	0.012	44.743	-0.005	-0.005	0.000	0.000	0.000	0.000
244	B	244	GLY	0	0.034	0.013	48.540	0.003	0.003	0.000	0.000	0.000	0.000
245	B	245	MET	0	0.018	0.003	49.173	0.003	0.003	0.000	0.000	0.000	0.000
246	B	246	VAL	0	-0.069	-0.041	50.364	-0.003	-0.003	0.000	0.000	0.000	0.000
247	B	247	ASP	-1	-0.801	-0.909	50.532	0.067	0.067	0.000	0.000	0.000	0.000
248	B	248	GLY	0	-0.023	-0.016	48.351	0.002	0.002	0.000	0.000	0.000	0.000
249	B	249	SER	0	-0.073	-0.046	48.729	0.006	0.006	0.000	0.000	0.000	0.000
250	B	250	ILE	0	-0.030	-0.002	51.377	-0.001	-0.001	0.000	0.000	0.000	0.000
251	B	251	ALA	0	-0.017	-0.005	50.974	-0.001	-0.001	0.000	0.000	0.000	0.000
252	B	252	LEU	0	0.009	0.000	49.909	0.003	0.003	0.000	0.000	0.000	0.000
253	B	253	LEU	0	-0.018	-0.008	43.524	0.000	0.000	0.000	0.000	0.000	0.000
254	B	254	SER	0	-0.017	-0.026	47.379	-0.001	-0.001	0.000	0.000	0.000	0.000
255	B	255	LYS	1	0.917	0.953	43.326	-0.131	-0.131	0.000	0.000	0.000	0.000
256	B	256	PRO	0	0.017	0.022	41.091	-0.004	-0.004	0.000	0.000	0.000	0.000
257	B	257	ILE	0	0.004	0.002	43.660	0.004	0.004	0.000	0.000	0.000	0.000
258	B	258	ALA	0	0.016	0.020	40.836	0.003	0.003	0.000	0.000	0.000	0.000
259	B	259	LEU	0	0.037	0.025	38.285	-0.008	-0.008	0.000	0.000	0.000	0.000
260	B	260	PRO	0	-0.016	-0.001	40.223	0.011	0.011	0.000	0.000	0.000	0.000

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