FMO DATABASE

FMODB ID: 4342N

Calculation Name: 5FHG-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5FHG

Chain ID: B

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-20

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	312
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4548643.510947
FMO2-HF: Nuclear repulsion	4423542.348159
FMO2-HF: Total energy	-125101.162788
FMO2-MP2: Total energy	-125466.479174

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:20:ASP)

Summations of interaction energy for fragment #1(B:20:ASP)

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.
70.447	77.193	0.723	-3.254	-4.216	0.016

Interaction energy analysis for fragmet #1(B:20:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.998 / q_NPA : -0.996

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	22	ASN	0	-0.107	-0.038	2.517	-23.129	-18.089	0.329	-2.540	-2.830	0.016
4	B	23	ASN	0	0.072	0.049	4.720	2.993	3.088	-0.001	-0.018	-0.076	0.000
5	B	24	VAL	0	-0.019	-0.006	7.508	-2.170	-2.170	0.000	0.000	0.000	0.000
6	B	25	PHE	0	-0.022	-0.011	10.180	-0.921	-0.921	0.000	0.000	0.000	0.000
7	B	26	VAL	0	0.006	-0.003	13.222	-0.300	-0.300	0.000	0.000	0.000	0.000
8	B	27	THR	0	-0.041	-0.019	15.647	-1.026	-1.026	0.000	0.000	0.000	0.000
9	B	48	ASN	0	-0.026	-0.026	9.265	-2.993	-2.993	0.000	0.000	0.000	0.000
10	B	49	CYS	0	-0.003	0.003	10.436	1.664	1.664	0.000	0.000	0.000	0.000
11	B	50	ILE	0	-0.028	-0.015	11.692	-2.288	-2.288	0.000	0.000	0.000	0.000
12	B	51	VAL	0	0.027	0.013	13.618	0.876	0.876	0.000	0.000	0.000	0.000
13	B	52	ALA	0	-0.002	-0.021	15.969	-0.961	-0.961	0.000	0.000	0.000	0.000
14	B	53	ALA	0	0.039	0.033	17.969	0.331	0.331	0.000	0.000	0.000	0.000
15	B	54	PRO	0	0.017	0.014	20.614	-0.308	-0.308	0.000	0.000	0.000	0.000
16	B	55	THR	0	-0.028	-0.017	23.285	-0.605	-0.605	0.000	0.000	0.000	0.000
17	B	56	GLY	0	0.058	0.019	25.365	0.306	0.306	0.000	0.000	0.000	0.000
18	B	57	ILE	0	0.002	0.006	26.909	0.193	0.193	0.000	0.000	0.000	0.000
19	B	58	ALA	0	0.003	0.002	23.464	0.070	0.070	0.000	0.000	0.000	0.000
20	B	59	ALA	0	-0.004	0.006	22.269	0.392	0.392	0.000	0.000	0.000	0.000
21	B	60	ILE	0	0.002	-0.003	23.108	0.221	0.221	0.000	0.000	0.000	0.000
22	B	61	ASN	0	-0.069	-0.036	25.013	-0.076	-0.076	0.000	0.000	0.000	0.000
23	B	62	ALA	0	0.010	0.019	19.490	0.061	0.061	0.000	0.000	0.000	0.000
24	B	63	GLY	0	-0.027	0.004	20.079	0.597	0.597	0.000	0.000	0.000	0.000
25	B	64	GLY	0	0.037	0.023	19.633	0.498	0.498	0.000	0.000	0.000	0.000
26	B	65	VAL	0	-0.011	0.003	19.532	-0.785	-0.785	0.000	0.000	0.000	0.000
27	B	66	THR	0	0.017	0.014	21.046	0.397	0.397	0.000	0.000	0.000	0.000
28	B	67	LEU	0	0.059	0.028	17.760	0.147	0.147	0.000	0.000	0.000	0.000
29	B	68	HIS	0	-0.026	-0.024	21.114	0.264	0.264	0.000	0.000	0.000	0.000
30	B	69	SER	0	-0.032	-0.021	24.384	-0.070	-0.070	0.000	0.000	0.000	0.000
31	B	70	LEU	0	0.008	0.014	16.625	-0.249	-0.249	0.000	0.000	0.000	0.000
32	B	71	PHE	0	0.091	0.035	15.246	-0.110	-0.110	0.000	0.000	0.000	0.000
33	B	72	GLY	0	0.014	0.013	21.225	-0.243	-0.243	0.000	0.000	0.000	0.000
34	B	73	ILE	0	-0.061	-0.029	21.271	-0.183	-0.183	0.000	0.000	0.000	0.000
35	B	74	PRO	0	0.019	0.014	25.515	-0.334	-0.334	0.000	0.000	0.000	0.000
36	B	75	PHE	0	0.003	-0.004	28.250	0.246	0.246	0.000	0.000	0.000	0.000
37	B	76	GLY	0	0.021	0.011	30.580	-0.230	-0.230	0.000	0.000	0.000	0.000
38	B	77	PRO	0	-0.061	-0.037	29.243	0.358	0.358	0.000	0.000	0.000	0.000
39	B	78	ILE	0	-0.003	0.006	26.172	-0.246	-0.246	0.000	0.000	0.000	0.000
40	B	79	THR	0	-0.007	-0.029	27.233	0.383	0.383	0.000	0.000	0.000	0.000
41	B	80	PRO	0	0.014	-0.002	25.409	0.187	0.187	0.000	0.000	0.000	0.000
42	B	81	TYR	0	-0.001	-0.014	26.630	0.193	0.193	0.000	0.000	0.000	0.000
43	B	82	ASP	-1	-0.804	-0.847	29.086	9.990	9.990	0.000	0.000	0.000	0.000
44	B	83	ARG	1	0.826	0.921	27.399	-10.703	-10.703	0.000	0.000	0.000	0.000
45	B	84	LEU	0	0.011	0.010	23.260	-0.071	-0.071	0.000	0.000	0.000	0.000
46	B	85	GLU	-1	-0.868	-0.928	27.050	10.300	10.300	0.000	0.000	0.000	0.000
47	B	86	ASN	0	0.001	-0.001	22.593	0.007	0.007	0.000	0.000	0.000	0.000
48	B	87	LYS	1	0.891	0.938	25.563	-10.442	-10.442	0.000	0.000	0.000	0.000
49	B	88	PHE	0	-0.020	-0.001	21.159	-0.209	-0.209	0.000	0.000	0.000	0.000
50	B	89	SER	0	0.010	0.002	25.052	-0.051	-0.051	0.000	0.000	0.000	0.000
51	B	90	GLU	-1	-0.876	-0.949	23.971	12.532	12.532	0.000	0.000	0.000	0.000
52	B	91	TYR	0	0.021	-0.003	22.642	0.650	0.650	0.000	0.000	0.000	0.000
53	B	92	LYS	1	0.836	0.918	20.480	-13.970	-13.970	0.000	0.000	0.000	0.000
54	B	93	VAL	0	0.013	0.006	19.325	0.840	0.840	0.000	0.000	0.000	0.000
55	B	94	GLU	-1	-0.851	-0.932	17.735	18.352	18.352	0.000	0.000	0.000	0.000
56	B	95	LEU	0	-0.055	-0.024	16.653	0.949	0.949	0.000	0.000	0.000	0.000
57	B	96	LEU	0	-0.068	-0.051	15.064	1.215	1.215	0.000	0.000	0.000	0.000
58	B	97	LEU	0	0.007	0.015	13.301	1.911	1.911	0.000	0.000	0.000	0.000
59	B	98	LYS	1	0.853	0.934	12.066	-18.392	-18.392	0.000	0.000	0.000	0.000
60	B	99	MET	0	-0.101	-0.041	11.032	0.650	0.650	0.000	0.000	0.000	0.000
61	B	100	GLU	-1	-0.842	-0.918	6.094	38.899	38.899	0.000	0.000	0.000	0.000
62	B	101	LEU	0	-0.048	-0.022	6.183	3.871	3.871	0.000	0.000	0.000	0.000
63	B	102	LEU	0	-0.021	-0.014	7.930	-3.906	-3.906	0.000	0.000	0.000	0.000
64	B	103	ILE	0	-0.003	-0.007	10.610	0.465	0.465	0.000	0.000	0.000	0.000
65	B	104	ILE	0	-0.021	-0.026	12.597	-1.529	-1.529	0.000	0.000	0.000	0.000
66	B	105	ASP	-1	-0.838	-0.926	15.694	14.972	14.972	0.000	0.000	0.000	0.000
67	B	106	GLU	-1	-0.871	-0.941	18.353	12.079	12.079	0.000	0.000	0.000	0.000
68	B	107	ILE	0	0.014	-0.013	16.676	-0.465	-0.465	0.000	0.000	0.000	0.000
69	B	108	SER	0	-0.050	-0.024	19.546	-0.252	-0.252	0.000	0.000	0.000	0.000
70	B	109	MET	0	-0.053	-0.026	22.720	-0.710	-0.710	0.000	0.000	0.000	0.000
71	B	110	VAL	0	-0.055	-0.017	19.663	-0.278	-0.278	0.000	0.000	0.000	0.000
72	B	111	ARG	1	0.825	0.877	22.714	-11.527	-11.527	0.000	0.000	0.000	0.000
73	B	112	PRO	0	0.028	0.018	22.026	0.474	0.474	0.000	0.000	0.000	0.000
74	B	113	ASP	-1	-0.647	-0.795	21.855	12.559	12.559	0.000	0.000	0.000	0.000
75	B	114	ILE	0	-0.053	-0.009	21.053	0.253	0.253	0.000	0.000	0.000	0.000
76	B	115	LEU	0	0.031	0.019	16.477	0.501	0.501	0.000	0.000	0.000	0.000
77	B	116	ASP	-1	-0.683	-0.802	18.213	16.022	16.022	0.000	0.000	0.000	0.000
78	B	117	THR	0	-0.088	-0.058	19.806	0.121	0.121	0.000	0.000	0.000	0.000
79	B	118	ILE	0	0.001	-0.002	15.821	-0.009	-0.009	0.000	0.000	0.000	0.000
80	B	119	ASP	-1	-0.752	-0.854	15.216	20.273	20.273	0.000	0.000	0.000	0.000
81	B	120	ARG	1	0.835	0.902	16.282	-13.048	-13.048	0.000	0.000	0.000	0.000
82	B	121	LYS	1	0.770	0.896	18.934	-14.136	-14.136	0.000	0.000	0.000	0.000
83	B	122	LEU	0	0.022	0.014	12.643	-0.623	-0.623	0.000	0.000	0.000	0.000
84	B	123	ARG	1	0.794	0.886	14.446	-17.959	-17.959	0.000	0.000	0.000	0.000
85	B	124	TRP	0	-0.060	-0.036	15.812	-0.400	-0.400	0.000	0.000	0.000	0.000
86	B	125	VAL	0	-0.037	-0.017	15.869	-0.402	-0.402	0.000	0.000	0.000	0.000
87	B	126	TYR	0	0.004	-0.020	10.127	0.124	0.124	0.000	0.000	0.000	0.000
88	B	127	GLU	-1	-1.002	-0.974	14.692	16.321	16.321	0.000	0.000	0.000	0.000
89	B	128	SER	0	0.023	0.019	11.592	-0.136	-0.136	0.000	0.000	0.000	0.000
90	B	129	ASP	-1	-0.856	-0.926	14.819	16.769	16.769	0.000	0.000	0.000	0.000
91	B	130	GLU	-1	-0.915	-0.958	7.445	36.776	36.776	0.000	0.000	0.000	0.000
92	B	131	PRO	0	-0.050	-0.046	11.273	-0.765	-0.765	0.000	0.000	0.000	0.000
93	B	132	PHE	0	0.007	-0.017	10.462	1.475	1.475	0.000	0.000	0.000	0.000
94	B	133	GLY	0	-0.006	0.002	11.072	0.850	0.850	0.000	0.000	0.000	0.000
95	B	134	GLY	0	0.023	0.025	7.510	0.364	0.364	0.000	0.000	0.000	0.000
96	B	135	VAL	0	-0.080	-0.021	5.962	6.256	6.256	0.000	0.000	0.000	0.000
97	B	136	GLN	0	0.015	0.018	2.925	-5.798	-4.187	0.395	-0.696	-1.310	0.000
98	B	137	VAL	0	-0.001	-0.013	6.054	-4.518	-4.518	0.000	0.000	0.000	0.000
99	B	138	VAL	0	-0.018	-0.016	7.694	0.062	0.062	0.000	0.000	0.000	0.000
100	B	139	MET	0	-0.058	-0.021	10.314	-2.031	-2.031	0.000	0.000	0.000	0.000
101	B	140	PHE	0	0.071	0.031	12.931	-0.001	-0.001	0.000	0.000	0.000	0.000
102	B	141	GLY	0	0.021	0.023	16.844	-0.512	-0.512	0.000	0.000	0.000	0.000
103	B	157	ILE	0	0.012	-0.011	33.083	0.029	0.029	0.000	0.000	0.000	0.000
104	B	158	LEU	0	0.008	0.004	28.279	0.100	0.100	0.000	0.000	0.000	0.000
105	B	159	SER	0	0.012	0.002	30.756	0.238	0.238	0.000	0.000	0.000	0.000
106	B	160	ASP	-1	-0.940	-0.955	32.912	8.998	8.998	0.000	0.000	0.000	0.000
107	B	161	PHE	0	-0.033	-0.035	28.166	0.136	0.136	0.000	0.000	0.000	0.000
108	B	162	TYR	0	-0.090	-0.071	23.701	0.247	0.247	0.000	0.000	0.000	0.000
109	B	163	ASP	-1	-0.872	-0.931	26.800	11.268	11.268	0.000	0.000	0.000	0.000
110	B	164	GLY	0	-0.023	-0.024	28.042	-0.145	-0.145	0.000	0.000	0.000	0.000
111	B	165	PHE	0	-0.032	-0.024	27.345	0.253	0.253	0.000	0.000	0.000	0.000
112	B	166	PHE	0	0.012	0.011	24.153	-0.129	-0.129	0.000	0.000	0.000	0.000
113	B	167	PHE	0	0.083	0.035	16.956	-0.038	-0.038	0.000	0.000	0.000	0.000
114	B	168	PHE	0	0.020	0.003	19.280	0.423	0.423	0.000	0.000	0.000	0.000
115	B	169	ASN	0	-0.043	-0.025	20.330	0.095	0.095	0.000	0.000	0.000	0.000
116	B	170	ALA	0	0.005	0.014	19.112	-0.414	-0.414	0.000	0.000	0.000	0.000
117	B	171	LEU	0	0.008	-0.011	20.289	0.328	0.328	0.000	0.000	0.000	0.000
118	B	172	VAL	0	0.006	0.012	14.763	0.181	0.181	0.000	0.000	0.000	0.000
119	B	173	PHE	0	-0.018	-0.016	13.639	0.985	0.985	0.000	0.000	0.000	0.000
120	B	174	LYS	1	0.842	0.912	17.124	-13.207	-13.207	0.000	0.000	0.000	0.000
121	B	175	ARG	1	0.778	0.867	15.391	-18.866	-18.866	0.000	0.000	0.000	0.000
122	B	176	THR	0	0.032	0.017	10.191	1.312	1.312	0.000	0.000	0.000	0.000
123	B	177	GLY	0	0.017	0.013	11.441	-2.176	-2.176	0.000	0.000	0.000	0.000
124	B	178	PHE	0	-0.033	-0.019	10.270	1.618	1.618	0.000	0.000	0.000	0.000
125	B	179	HIS	0	0.027	0.003	7.388	-4.089	-4.089	0.000	0.000	0.000	0.000
126	B	180	ILE	0	-0.031	-0.012	11.554	-0.131	-0.131	0.000	0.000	0.000	0.000
127	B	181	VAL	0	0.011	0.017	12.651	-0.711	-0.711	0.000	0.000	0.000	0.000
128	B	222	ILE	0	0.053	0.014	50.689	-0.009	-0.009	0.000	0.000	0.000	0.000
129	B	223	SER	0	0.042	0.038	50.493	0.018	0.018	0.000	0.000	0.000	0.000
130	B	224	SER	0	-0.006	-0.006	51.454	0.074	0.074	0.000	0.000	0.000	0.000
131	B	225	SER	0	-0.069	-0.027	52.738	-0.072	-0.072	0.000	0.000	0.000	0.000
132	B	226	TYR	0	0.048	0.001	49.352	0.167	0.167	0.000	0.000	0.000	0.000
133	B	227	ASP	-1	-0.862	-0.920	52.186	5.738	5.738	0.000	0.000	0.000	0.000
134	B	228	ASN	0	-0.039	-0.030	49.258	0.129	0.129	0.000	0.000	0.000	0.000
135	B	229	GLU	-1	-0.850	-0.915	47.473	6.290	6.290	0.000	0.000	0.000	0.000
136	B	230	TYR	0	0.003	-0.010	45.777	0.104	0.104	0.000	0.000	0.000	0.000
137	B	231	ILE	0	-0.030	0.008	40.195	-0.057	-0.057	0.000	0.000	0.000	0.000
138	B	232	HIS	0	-0.031	-0.023	43.784	0.129	0.129	0.000	0.000	0.000	0.000
139	B	233	ILE	0	0.031	0.017	38.851	0.134	0.134	0.000	0.000	0.000	0.000
140	B	234	CYS	0	-0.020	-0.009	41.403	-0.154	-0.154	0.000	0.000	0.000	0.000
141	B	235	THR	0	0.029	0.007	39.976	0.236	0.236	0.000	0.000	0.000	0.000
142	B	236	HIS	0	0.014	0.012	40.027	0.335	0.335	0.000	0.000	0.000	0.000
143	B	237	LYS	1	0.914	0.929	39.657	-7.820	-7.820	0.000	0.000	0.000	0.000
144	B	238	ALA	0	0.012	0.013	41.936	-0.085	-0.085	0.000	0.000	0.000	0.000
145	B	239	ASP	-1	-0.823	-0.918	45.550	6.640	6.640	0.000	0.000	0.000	0.000
146	B	240	VAL	0	-0.042	-0.019	41.511	-0.082	-0.082	0.000	0.000	0.000	0.000
147	B	241	GLU	-1	-0.848	-0.921	42.496	7.380	7.380	0.000	0.000	0.000	0.000
148	B	242	LYS	1	0.806	0.888	45.927	-6.035	-6.035	0.000	0.000	0.000	0.000
149	B	243	ILE	0	0.011	0.014	46.794	-0.100	-0.100	0.000	0.000	0.000	0.000
150	B	244	ASN	0	0.007	-0.012	43.482	-0.170	-0.170	0.000	0.000	0.000	0.000
151	B	245	ALA	0	0.009	0.006	47.841	-0.075	-0.075	0.000	0.000	0.000	0.000
152	B	246	ASP	-1	-0.793	-0.886	50.365	5.815	5.815	0.000	0.000	0.000	0.000
153	B	247	LYS	1	0.825	0.914	50.642	-6.058	-6.058	0.000	0.000	0.000	0.000
154	B	248	LEU	0	-0.023	0.001	49.615	-0.062	-0.062	0.000	0.000	0.000	0.000
155	B	249	GLY	0	0.017	0.031	52.176	-0.093	-0.093	0.000	0.000	0.000	0.000
156	B	250	GLU	-1	-0.915	-0.976	54.687	5.617	5.617	0.000	0.000	0.000	0.000
157	B	251	GLN	0	-0.056	-0.029	57.110	-0.062	-0.062	0.000	0.000	0.000	0.000
158	B	252	GLU	-1	-0.960	-0.987	57.098	5.359	5.359	0.000	0.000	0.000	0.000
159	B	253	ILE	0	-0.042	-0.004	52.083	0.107	0.107	0.000	0.000	0.000	0.000
160	B	254	ARG	1	0.828	0.903	51.196	-6.119	-6.119	0.000	0.000	0.000	0.000
161	B	255	ASN	0	-0.002	-0.018	48.492	0.129	0.129	0.000	0.000	0.000	0.000
162	B	256	TYR	0	-0.057	-0.044	45.493	-0.078	-0.078	0.000	0.000	0.000	0.000
163	B	257	ASP	-1	-0.815	-0.886	45.049	6.804	6.804	0.000	0.000	0.000	0.000
164	B	258	ILE	0	-0.033	0.002	37.191	0.067	0.067	0.000	0.000	0.000	0.000
165	B	259	VAL	0	-0.014	-0.007	40.367	-0.137	-0.137	0.000	0.000	0.000	0.000
166	B	260	ILE	0	0.008	-0.010	36.182	0.242	0.242	0.000	0.000	0.000	0.000
167	B	261	LYS	1	0.848	0.929	35.996	-8.892	-8.892	0.000	0.000	0.000	0.000
168	B	262	ASP	-1	-0.861	-0.931	34.766	9.053	9.053	0.000	0.000	0.000	0.000
169	B	263	LYS	1	0.946	0.975	31.004	-10.384	-10.384	0.000	0.000	0.000	0.000
170	B	264	PHE	0	0.046	0.019	30.740	0.370	0.370	0.000	0.000	0.000	0.000
171	B	265	PRO	0	-0.022	0.004	30.349	-0.311	-0.311	0.000	0.000	0.000	0.000
172	B	266	GLU	-1	-0.825	-0.916	33.413	8.109	8.109	0.000	0.000	0.000	0.000
173	B	267	SER	0	-0.052	-0.027	32.227	0.015	0.015	0.000	0.000	0.000	0.000
174	B	268	SER	0	-0.039	-0.042	29.416	0.354	0.354	0.000	0.000	0.000	0.000
175	B	269	ILE	0	0.000	0.012	30.884	0.215	0.215	0.000	0.000	0.000	0.000
176	B	270	PRO	0	-0.013	0.002	30.816	-0.102	-0.102	0.000	0.000	0.000	0.000
177	B	271	CYS	0	-0.049	-0.015	32.942	-0.060	-0.060	0.000	0.000	0.000	0.000
178	B	272	ASP	-1	-0.830	-0.894	36.456	7.709	7.709	0.000	0.000	0.000	0.000
179	B	273	LEU	0	0.045	0.014	38.943	0.020	0.020	0.000	0.000	0.000	0.000
180	B	274	HIS	0	-0.066	-0.059	41.632	-0.062	-0.062	0.000	0.000	0.000	0.000
181	B	275	LEU	0	-0.004	0.022	42.155	-0.061	-0.061	0.000	0.000	0.000	0.000
182	B	276	LYS	1	0.904	0.945	44.862	-6.645	-6.645	0.000	0.000	0.000	0.000
183	B	277	LEU	0	0.019	0.004	45.197	0.064	0.064	0.000	0.000	0.000	0.000
184	B	278	ARG	1	0.909	0.941	49.384	-5.965	-5.965	0.000	0.000	0.000	0.000
185	B	279	VAL	0	0.028	0.010	51.342	0.123	0.123	0.000	0.000	0.000	0.000
186	B	280	GLY	0	-0.009	-0.013	52.186	-0.096	-0.096	0.000	0.000	0.000	0.000
187	B	281	ALA	0	-0.048	-0.020	48.689	0.013	0.013	0.000	0.000	0.000	0.000
188	B	282	ARG	1	0.806	0.886	44.832	-6.860	-6.860	0.000	0.000	0.000	0.000
189	B	283	VAL	0	0.001	-0.003	43.044	0.053	0.053	0.000	0.000	0.000	0.000
190	B	284	MET	0	-0.026	0.007	35.691	-0.008	-0.008	0.000	0.000	0.000	0.000
191	B	285	SER	0	-0.012	-0.013	36.282	-0.073	-0.073	0.000	0.000	0.000	0.000
192	B	286	LEU	0	-0.024	-0.010	34.137	0.144	0.144	0.000	0.000	0.000	0.000
193	B	287	VAL	0	-0.008	0.000	31.283	0.291	0.291	0.000	0.000	0.000	0.000
194	B	288	ASN	0	-0.004	-0.009	27.458	-0.522	-0.522	0.000	0.000	0.000	0.000
195	B	289	ASP	-1	-0.765	-0.863	31.110	8.981	8.981	0.000	0.000	0.000	0.000
196	B	290	SER	0	0.009	-0.006	30.948	-0.271	-0.271	0.000	0.000	0.000	0.000
197	B	291	LEU	0	-0.027	-0.004	33.206	-0.216	-0.216	0.000	0.000	0.000	0.000
198	B	292	LYS	1	0.806	0.894	35.796	-8.088	-8.088	0.000	0.000	0.000	0.000
199	B	293	GLY	0	-0.035	-0.002	36.498	-0.235	-0.235	0.000	0.000	0.000	0.000
200	B	294	TYR	0	-0.086	-0.071	35.341	-0.193	-0.193	0.000	0.000	0.000	0.000
201	B	295	TYR	0	0.025	0.007	32.282	0.206	0.206	0.000	0.000	0.000	0.000
202	B	296	ASN	0	0.037	0.017	29.529	-0.541	-0.541	0.000	0.000	0.000	0.000
203	B	297	GLY	0	0.063	0.012	32.735	0.132	0.132	0.000	0.000	0.000	0.000
204	B	298	MET	0	-0.093	-0.019	35.375	-0.193	-0.193	0.000	0.000	0.000	0.000
205	B	299	LEU	0	0.024	0.017	37.959	-0.046	-0.046	0.000	0.000	0.000	0.000
206	B	300	GLY	0	0.048	0.013	41.514	-0.042	-0.042	0.000	0.000	0.000	0.000
207	B	301	ILE	0	-0.061	-0.015	44.668	-0.033	-0.033	0.000	0.000	0.000	0.000
208	B	302	VAL	0	0.001	0.013	47.052	-0.013	-0.013	0.000	0.000	0.000	0.000
209	B	303	THR	0	-0.021	-0.024	48.998	-0.106	-0.106	0.000	0.000	0.000	0.000
210	B	304	ALA	0	-0.004	-0.006	50.654	-0.141	-0.141	0.000	0.000	0.000	0.000
211	B	305	LEU	0	-0.013	0.010	48.957	0.157	0.157	0.000	0.000	0.000	0.000
212	B	306	GLU	-1	-0.846	-0.910	50.110	6.113	6.113	0.000	0.000	0.000	0.000
213	B	307	ASP	-1	-0.799	-0.876	49.960	6.119	6.119	0.000	0.000	0.000	0.000
214	B	308	ASN	0	0.001	-0.006	46.286	0.210	0.210	0.000	0.000	0.000	0.000
215	B	309	VAL	0	0.019	0.018	45.454	0.169	0.169	0.000	0.000	0.000	0.000
216	B	310	ILE	0	0.024	0.033	44.071	-0.160	-0.160	0.000	0.000	0.000	0.000
217	B	311	THR	0	-0.027	-0.011	45.544	0.150	0.150	0.000	0.000	0.000	0.000
218	B	312	VAL	0	0.056	0.030	44.051	-0.119	-0.119	0.000	0.000	0.000	0.000
219	B	313	ARG	1	0.939	0.993	45.878	-6.321	-6.321	0.000	0.000	0.000	0.000
220	B	314	MET	0	0.041	0.007	40.155	-0.054	-0.054	0.000	0.000	0.000	0.000
221	B	315	ASP	-1	-0.730	-0.844	43.118	6.831	6.831	0.000	0.000	0.000	0.000
222	B	316	ASN	0	-0.042	-0.022	40.880	-0.196	-0.196	0.000	0.000	0.000	0.000
223	B	317	GLY	0	-0.034	-0.025	44.163	-0.065	-0.065	0.000	0.000	0.000	0.000
224	B	318	ARG	1	0.929	0.972	40.409	-7.563	-7.563	0.000	0.000	0.000	0.000
225	B	319	THR	0	-0.011	-0.006	45.392	0.007	0.007	0.000	0.000	0.000	0.000
226	B	320	ILE	0	-0.015	0.002	40.163	0.024	0.024	0.000	0.000	0.000	0.000
227	B	321	LYS	1	0.853	0.918	43.984	-6.528	-6.528	0.000	0.000	0.000	0.000
228	B	322	PHE	0	0.037	0.012	38.340	0.166	0.166	0.000	0.000	0.000	0.000
229	B	323	GLU	-1	-0.858	-0.934	40.723	7.320	7.320	0.000	0.000	0.000	0.000
230	B	324	ARG	1	0.861	0.910	39.872	-6.981	-6.981	0.000	0.000	0.000	0.000
231	B	325	TYR	0	0.031	0.020	29.645	0.012	0.012	0.000	0.000	0.000	0.000
232	B	326	THR	0	0.001	-0.003	33.203	-0.216	-0.216	0.000	0.000	0.000	0.000
233	B	327	TRP	0	0.019	0.007	29.615	0.169	0.169	0.000	0.000	0.000	0.000
234	B	328	SER	0	-0.042	-0.060	27.624	-0.101	-0.101	0.000	0.000	0.000	0.000
235	B	329	ASN	0	-0.015	-0.028	27.405	0.629	0.629	0.000	0.000	0.000	0.000
236	B	330	THR	0	0.020	0.013	23.480	-0.008	-0.008	0.000	0.000	0.000	0.000
237	B	331	GLN	0	-0.057	-0.046	23.118	-0.096	-0.096	0.000	0.000	0.000	0.000
238	B	332	TYR	0	0.028	0.013	17.094	-0.131	-0.131	0.000	0.000	0.000	0.000
239	B	333	THR	0	0.006	0.022	20.578	-0.287	-0.287	0.000	0.000	0.000	0.000
240	B	334	LEU	0	0.049	0.031	16.854	0.697	0.697	0.000	0.000	0.000	0.000
241	B	335	LYS	1	0.782	0.877	18.898	-14.309	-14.309	0.000	0.000	0.000	0.000
242	B	336	ASP	-1	-0.865	-0.937	20.234	13.793	13.793	0.000	0.000	0.000	0.000
243	B	337	ASN	0	-0.024	-0.010	16.011	0.546	0.546	0.000	0.000	0.000	0.000
244	B	338	GLU	-1	-0.753	-0.850	13.417	22.175	22.175	0.000	0.000	0.000	0.000
245	B	339	ILE	0	0.000	0.019	13.400	-1.373	-1.373	0.000	0.000	0.000	0.000
246	B	340	VAL	0	-0.036	-0.016	16.730	0.127	0.127	0.000	0.000	0.000	0.000
247	B	341	LYS	1	0.827	0.892	19.693	-14.254	-14.254	0.000	0.000	0.000	0.000
248	B	342	GLU	-1	-0.859	-0.915	21.824	12.050	12.050	0.000	0.000	0.000	0.000
249	B	343	GLU	-1	-0.836	-0.885	25.557	10.393	10.393	0.000	0.000	0.000	0.000
250	B	344	ILE	0	-0.070	-0.036	27.615	-0.269	-0.269	0.000	0.000	0.000	0.000
251	B	345	GLY	0	0.051	0.017	30.073	-0.375	-0.375	0.000	0.000	0.000	0.000
252	B	346	SER	0	-0.011	-0.012	31.057	0.149	0.149	0.000	0.000	0.000	0.000
253	B	347	CYS	0	-0.106	-0.021	33.166	-0.286	-0.286	0.000	0.000	0.000	0.000
254	B	348	THR	0	0.003	-0.017	35.038	0.176	0.176	0.000	0.000	0.000	0.000
255	B	349	GLN	0	0.007	-0.017	37.721	-0.295	-0.295	0.000	0.000	0.000	0.000
256	B	350	PHE	0	-0.007	0.010	38.213	0.185	0.185	0.000	0.000	0.000	0.000
257	B	351	PRO	0	-0.010	0.012	35.729	0.012	0.012	0.000	0.000	0.000	0.000
258	B	352	LEU	0	-0.022	-0.024	37.434	0.039	0.039	0.000	0.000	0.000	0.000
259	B	353	THR	0	-0.021	-0.029	38.578	-0.026	-0.026	0.000	0.000	0.000	0.000
260	B	354	LEU	0	-0.013	-0.001	41.132	-0.056	-0.056	0.000	0.000	0.000	0.000
261	B	355	ALA	0	-0.010	-0.012	41.567	0.149	0.149	0.000	0.000	0.000	0.000
262	B	356	TRP	0	0.007	-0.009	43.157	-0.036	-0.036	0.000	0.000	0.000	0.000
263	B	357	ALA	0	-0.008	-0.002	43.928	-0.049	-0.049	0.000	0.000	0.000	0.000
264	B	358	ILE	0	0.021	0.012	36.356	0.101	0.101	0.000	0.000	0.000	0.000
265	B	359	THR	0	0.025	0.024	37.243	0.011	0.011	0.000	0.000	0.000	0.000
266	B	360	ILE	0	0.057	0.038	34.579	0.161	0.161	0.000	0.000	0.000	0.000
267	B	361	HIS	0	-0.002	0.008	29.922	0.143	0.143	0.000	0.000	0.000	0.000
268	B	362	LYS	1	0.993	0.984	32.370	-8.504	-8.504	0.000	0.000	0.000	0.000
269	B	363	SER	0	-0.018	-0.016	33.338	0.138	0.138	0.000	0.000	0.000	0.000
270	B	364	GLN	0	-0.069	-0.058	25.955	-0.391	-0.391	0.000	0.000	0.000	0.000
271	B	365	GLY	0	0.003	0.009	28.228	0.148	0.148	0.000	0.000	0.000	0.000
272	B	366	LEU	0	-0.039	-0.008	29.077	0.003	0.003	0.000	0.000	0.000	0.000
273	B	367	THR	0	0.001	-0.004	32.320	-0.128	-0.128	0.000	0.000	0.000	0.000
274	B	368	PHE	0	-0.013	-0.012	34.872	-0.023	-0.023	0.000	0.000	0.000	0.000
275	B	369	ASP	-1	-0.833	-0.915	38.566	7.700	7.700	0.000	0.000	0.000	0.000
276	B	370	LYS	1	0.877	0.928	41.348	-6.536	-6.536	0.000	0.000	0.000	0.000
277	B	371	ILE	0	-0.016	-0.002	39.674	0.029	0.029	0.000	0.000	0.000	0.000
278	B	372	ILE	0	-0.005	0.008	43.376	-0.122	-0.122	0.000	0.000	0.000	0.000
279	B	373	ILE	0	-0.048	-0.034	41.173	0.138	0.138	0.000	0.000	0.000	0.000
280	B	374	HIS	1	0.880	0.944	44.057	-6.926	-6.926	0.000	0.000	0.000	0.000
281	B	385	TYR	0	0.041	0.010	30.321	-0.086	-0.086	0.000	0.000	0.000	0.000
282	B	386	VAL	0	0.051	0.022	32.371	0.039	0.039	0.000	0.000	0.000	0.000
283	B	387	ALA	0	0.032	0.019	34.599	0.033	0.033	0.000	0.000	0.000	0.000
284	B	388	LEU	0	0.015	0.003	37.794	-0.032	-0.032	0.000	0.000	0.000	0.000
285	B	389	SER	0	-0.055	-0.035	32.878	0.066	0.066	0.000	0.000	0.000	0.000
286	B	390	ARG	1	0.872	0.941	31.434	-9.206	-9.206	0.000	0.000	0.000	0.000
287	B	391	CYS	0	-0.068	0.000	36.063	-0.110	-0.110	0.000	0.000	0.000	0.000
288	B	392	ARG	1	0.825	0.890	35.801	-8.059	-8.059	0.000	0.000	0.000	0.000
289	B	393	THR	0	-0.040	-0.042	37.396	0.075	0.075	0.000	0.000	0.000	0.000
290	B	394	LEU	0	0.049	0.021	40.031	0.025	0.025	0.000	0.000	0.000	0.000
291	B	395	GLU	-1	-0.873	-0.938	42.222	6.996	6.996	0.000	0.000	0.000	0.000
292	B	396	GLY	0	-0.003	0.014	43.478	-0.146	-0.146	0.000	0.000	0.000	0.000
293	B	397	ILE	0	-0.036	-0.023	40.071	0.028	0.028	0.000	0.000	0.000	0.000
294	B	398	VAL	0	-0.003	0.005	44.328	-0.158	-0.158	0.000	0.000	0.000	0.000
295	B	399	SER	0	-0.002	0.008	46.205	0.159	0.159	0.000	0.000	0.000	0.000
296	B	400	ASP	-1	-0.933	-0.963	47.778	6.290	6.290	0.000	0.000	0.000	0.000
297	B	417	PHE	0	0.036	0.011	18.768	-0.287	-0.287	0.000	0.000	0.000	0.000
298	B	418	GLU	-1	-0.762	-0.878	22.562	11.934	11.934	0.000	0.000	0.000	0.000
299	B	419	ARG	1	0.808	0.878	23.378	-10.735	-10.735	0.000	0.000	0.000	0.000
300	B	420	ALA	0	0.045	0.044	22.374	-0.054	-0.054	0.000	0.000	0.000	0.000
301	B	421	TYR	0	0.113	0.077	17.830	-0.079	-0.079	0.000	0.000	0.000	0.000
302	B	422	LYS	1	0.835	0.925	19.150	-12.269	-12.269	0.000	0.000	0.000	0.000
303	B	423	SER	0	-0.087	-0.035	21.190	-0.185	-0.185	0.000	0.000	0.000	0.000
304	B	424	GLU	-1	-0.920	-0.945	18.766	14.765	14.765	0.000	0.000	0.000	0.000
305	B	425	GLY	0	0.032	0.007	16.853	0.885	0.885	0.000	0.000	0.000	0.000
306	B	426	ASN	0	-0.076	-0.063	15.527	0.016	0.016	0.000	0.000	0.000	0.000
307	B	427	TYR	0	-0.031	-0.024	9.931	1.412	1.412	0.000	0.000	0.000	0.000
308	B	428	TYR	0	0.001	-0.009	14.499	-1.673	-1.673	0.000	0.000	0.000	0.000
309	B	429	GLY	0	0.066	0.041	14.712	1.190	1.190	0.000	0.000	0.000	0.000
310	B	430	LYS	1	0.916	0.973	14.623	-19.776	-19.776	0.000	0.000	0.000	0.000
311	B	431	ARG	1	0.854	0.927	12.510	-16.100	-16.100	0.000	0.000	0.000	0.000
312	B	432	LEU	0	0.016	0.021	7.808	-2.299	-2.299	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:20:ASP)