FMO DATABASE

FMODB ID: 53K7Z

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	OptAll
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	-4553999.133524
FMO2-HF: Nuclear repulsion	4428897.427456
FMO2-HF: Total energy	-125101.706068
FMO2-MP2: Total energy	-125466.948788

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.
65.909	71.643	2.147	-3.287	-4.594	0.022

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 : -0.952 / q_NPA : -0.995

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	-0.110	-0.061	2.148	-22.213	-17.762	2.048	-2.928	-3.571	0.022
4	B	23	ASN	0	0.037	0.040	3.994	1.533	1.762	0.001	-0.024	-0.206	0.000
5	B	24	VAL	0	-0.043	-0.032	7.047	-2.099	-2.099	0.000	0.000	0.000	0.000
6	B	25	PHE	0	-0.025	-0.016	9.703	-1.059	-1.059	0.000	0.000	0.000	0.000
7	B	26	VAL	0	0.008	0.010	13.136	-0.355	-0.355	0.000	0.000	0.000	0.000
8	B	27	THR	0	-0.042	-0.038	15.528	-0.990	-0.990	0.000	0.000	0.000	0.000
9	B	48	ASN	0	-0.042	-0.029	9.792	-2.959	-2.959	0.000	0.000	0.000	0.000
10	B	49	CYS	0	-0.023	-0.004	10.670	1.307	1.307	0.000	0.000	0.000	0.000
11	B	50	ILE	0	-0.023	-0.017	11.600	-2.275	-2.275	0.000	0.000	0.000	0.000
12	B	51	VAL	0	0.033	0.021	13.436	1.041	1.041	0.000	0.000	0.000	0.000
13	B	52	ALA	0	-0.021	-0.019	16.033	-1.043	-1.043	0.000	0.000	0.000	0.000
14	B	53	ALA	0	0.041	0.036	18.240	0.315	0.315	0.000	0.000	0.000	0.000
15	B	54	PRO	0	0.004	0.002	20.882	-0.291	-0.291	0.000	0.000	0.000	0.000
16	B	55	THR	0	-0.033	-0.019	23.567	-0.646	-0.646	0.000	0.000	0.000	0.000
17	B	56	GLY	0	0.071	0.028	25.601	0.326	0.326	0.000	0.000	0.000	0.000
18	B	57	ILE	0	-0.002	0.004	27.114	0.205	0.205	0.000	0.000	0.000	0.000
19	B	58	ALA	0	-0.011	0.001	23.750	0.064	0.064	0.000	0.000	0.000	0.000
20	B	59	ALA	0	0.004	0.009	22.527	0.367	0.367	0.000	0.000	0.000	0.000
21	B	60	ILE	0	0.002	0.003	23.286	0.248	0.248	0.000	0.000	0.000	0.000
22	B	61	ASN	0	-0.062	-0.037	25.332	-0.088	-0.088	0.000	0.000	0.000	0.000
23	B	62	ALA	0	0.003	0.016	19.748	0.068	0.068	0.000	0.000	0.000	0.000
24	B	63	GLY	0	-0.012	0.007	20.146	0.606	0.606	0.000	0.000	0.000	0.000
25	B	64	GLY	0	0.011	0.017	19.870	0.544	0.544	0.000	0.000	0.000	0.000
26	B	65	VAL	0	-0.007	-0.005	19.624	-0.708	-0.708	0.000	0.000	0.000	0.000
27	B	66	THR	0	0.013	0.006	21.343	0.235	0.235	0.000	0.000	0.000	0.000
28	B	67	LEU	0	0.065	0.033	17.904	0.103	0.103	0.000	0.000	0.000	0.000
29	B	68	HIS	0	-0.029	-0.025	21.365	0.272	0.272	0.000	0.000	0.000	0.000
30	B	69	SER	0	-0.057	-0.039	23.687	-0.099	-0.099	0.000	0.000	0.000	0.000
31	B	70	LEU	0	0.017	0.017	16.569	-0.273	-0.273	0.000	0.000	0.000	0.000
32	B	71	PHE	0	0.098	0.040	15.417	-0.158	-0.158	0.000	0.000	0.000	0.000
33	B	72	GLY	0	0.024	0.022	21.392	-0.211	-0.211	0.000	0.000	0.000	0.000
34	B	73	ILE	0	-0.040	-0.017	21.311	-0.140	-0.140	0.000	0.000	0.000	0.000
35	B	74	PRO	0	0.022	0.014	25.602	-0.325	-0.325	0.000	0.000	0.000	0.000
36	B	75	PHE	0	-0.003	-0.005	28.678	0.221	0.221	0.000	0.000	0.000	0.000
37	B	76	GLY	0	0.028	0.015	30.051	-0.435	-0.435	0.000	0.000	0.000	0.000
38	B	77	PRO	0	-0.042	-0.011	29.452	0.430	0.430	0.000	0.000	0.000	0.000
39	B	78	ILE	0	-0.024	-0.012	26.223	-0.230	-0.230	0.000	0.000	0.000	0.000
40	B	79	THR	0	0.028	-0.007	27.164	0.465	0.465	0.000	0.000	0.000	0.000
41	B	80	PRO	0	0.002	-0.005	25.720	0.195	0.195	0.000	0.000	0.000	0.000
42	B	81	TYR	0	-0.007	-0.004	26.964	0.161	0.161	0.000	0.000	0.000	0.000
43	B	82	ASP	-1	-0.807	-0.850	29.563	10.015	10.015	0.000	0.000	0.000	0.000
44	B	83	ARG	1	0.829	0.908	27.798	-10.711	-10.711	0.000	0.000	0.000	0.000
45	B	84	LEU	0	0.004	-0.005	23.661	-0.021	-0.021	0.000	0.000	0.000	0.000
46	B	85	GLU	-1	-0.852	-0.920	27.053	10.411	10.411	0.000	0.000	0.000	0.000
47	B	86	ASN	0	0.033	0.014	23.090	-0.252	-0.252	0.000	0.000	0.000	0.000
48	B	87	LYS	1	0.853	0.936	26.015	-10.232	-10.232	0.000	0.000	0.000	0.000
49	B	88	PHE	0	-0.013	-0.004	21.623	-0.224	-0.224	0.000	0.000	0.000	0.000
50	B	89	SER	0	0.008	0.004	25.349	-0.063	-0.063	0.000	0.000	0.000	0.000
51	B	90	GLU	-1	-0.884	-0.950	24.056	12.539	12.539	0.000	0.000	0.000	0.000
52	B	91	TYR	0	0.034	0.008	22.550	0.697	0.697	0.000	0.000	0.000	0.000
53	B	92	LYS	1	0.823	0.915	20.727	-13.837	-13.837	0.000	0.000	0.000	0.000
54	B	93	VAL	0	0.009	0.000	19.659	0.739	0.739	0.000	0.000	0.000	0.000
55	B	94	GLU	-1	-0.809	-0.903	17.968	18.577	18.577	0.000	0.000	0.000	0.000
56	B	95	LEU	0	-0.039	-0.015	16.690	1.032	1.032	0.000	0.000	0.000	0.000
57	B	96	LEU	0	-0.065	-0.043	15.427	1.070	1.070	0.000	0.000	0.000	0.000
58	B	97	LEU	0	0.008	0.012	13.647	1.697	1.697	0.000	0.000	0.000	0.000
59	B	98	LYS	1	0.817	0.915	12.348	-17.462	-17.462	0.000	0.000	0.000	0.000
60	B	99	MET	0	-0.071	-0.025	11.403	0.347	0.347	0.000	0.000	0.000	0.000
61	B	100	GLU	-1	-0.804	-0.888	6.301	37.290	37.290	0.000	0.000	0.000	0.000
62	B	101	LEU	0	-0.050	-0.023	6.430	3.513	3.513	0.000	0.000	0.000	0.000
63	B	102	LEU	0	-0.009	-0.009	8.194	-3.864	-3.864	0.000	0.000	0.000	0.000
64	B	103	ILE	0	0.010	-0.002	10.846	0.373	0.373	0.000	0.000	0.000	0.000
65	B	104	ILE	0	-0.038	-0.032	12.698	-1.521	-1.521	0.000	0.000	0.000	0.000
66	B	105	ASP	-1	-0.825	-0.924	15.723	14.835	14.835	0.000	0.000	0.000	0.000
67	B	106	GLU	-1	-0.826	-0.916	18.450	12.100	12.100	0.000	0.000	0.000	0.000
68	B	107	ILE	0	0.007	-0.004	16.644	-0.481	-0.481	0.000	0.000	0.000	0.000
69	B	108	SER	0	-0.094	-0.057	19.707	-0.364	-0.364	0.000	0.000	0.000	0.000
70	B	109	MET	0	-0.038	-0.016	22.982	-0.656	-0.656	0.000	0.000	0.000	0.000
71	B	110	VAL	0	-0.057	-0.020	19.754	-0.274	-0.274	0.000	0.000	0.000	0.000
72	B	111	ARG	1	0.829	0.869	22.653	-11.342	-11.342	0.000	0.000	0.000	0.000
73	B	112	PRO	0	-0.001	0.012	21.968	0.393	0.393	0.000	0.000	0.000	0.000
74	B	113	ASP	-1	-0.647	-0.802	21.725	12.603	12.603	0.000	0.000	0.000	0.000
75	B	114	ILE	0	-0.051	-0.007	21.266	0.139	0.139	0.000	0.000	0.000	0.000
76	B	115	LEU	0	0.026	0.014	16.426	0.430	0.430	0.000	0.000	0.000	0.000
77	B	116	ASP	-1	-0.685	-0.810	18.171	16.044	16.044	0.000	0.000	0.000	0.000
78	B	117	THR	0	-0.081	-0.052	20.197	0.051	0.051	0.000	0.000	0.000	0.000
79	B	118	ILE	0	-0.006	-0.004	15.780	-0.096	-0.096	0.000	0.000	0.000	0.000
80	B	119	ASP	-1	-0.744	-0.848	15.409	20.257	20.257	0.000	0.000	0.000	0.000
81	B	120	ARG	1	0.836	0.913	16.692	-13.007	-13.007	0.000	0.000	0.000	0.000
82	B	121	LYS	1	0.754	0.878	19.500	-14.080	-14.080	0.000	0.000	0.000	0.000
83	B	122	LEU	0	0.011	0.011	13.104	-0.640	-0.640	0.000	0.000	0.000	0.000
84	B	123	ARG	1	0.781	0.862	14.816	-17.990	-17.990	0.000	0.000	0.000	0.000
85	B	124	TRP	0	-0.053	-0.028	16.254	-0.393	-0.393	0.000	0.000	0.000	0.000
86	B	125	VAL	0	-0.042	-0.027	16.399	-0.430	-0.430	0.000	0.000	0.000	0.000
87	B	126	TYR	0	0.002	-0.015	10.536	0.136	0.136	0.000	0.000	0.000	0.000
88	B	127	GLU	-1	-1.000	-0.979	15.204	16.045	16.045	0.000	0.000	0.000	0.000
89	B	128	SER	0	0.015	0.016	11.983	-0.309	-0.309	0.000	0.000	0.000	0.000
90	B	129	ASP	-1	-0.830	-0.912	15.213	17.176	17.176	0.000	0.000	0.000	0.000
91	B	130	GLU	-1	-0.909	-0.948	7.691	36.625	36.625	0.000	0.000	0.000	0.000
92	B	131	PRO	0	-0.054	-0.046	11.562	-0.673	-0.673	0.000	0.000	0.000	0.000
93	B	132	PHE	0	-0.003	-0.023	10.682	1.391	1.391	0.000	0.000	0.000	0.000
94	B	133	GLY	0	0.002	0.004	11.579	0.626	0.626	0.000	0.000	0.000	0.000
95	B	134	GLY	0	0.030	0.030	7.670	-0.172	-0.172	0.000	0.000	0.000	0.000
96	B	135	VAL	0	-0.086	-0.020	6.399	5.933	5.933	0.000	0.000	0.000	0.000
97	B	136	GLN	0	0.023	0.020	3.343	-5.194	-4.140	0.098	-0.335	-0.817	0.000
98	B	137	VAL	0	-0.004	-0.016	6.181	-4.653	-4.653	0.000	0.000	0.000	0.000
99	B	138	VAL	0	-0.004	-0.010	7.607	0.473	0.473	0.000	0.000	0.000	0.000
100	B	139	MET	0	-0.049	-0.012	10.280	-2.139	-2.139	0.000	0.000	0.000	0.000
101	B	140	PHE	0	0.071	0.029	13.055	0.077	0.077	0.000	0.000	0.000	0.000
102	B	141	GLY	0	0.024	0.034	17.037	-0.506	-0.506	0.000	0.000	0.000	0.000
103	B	157	ILE	0	0.009	-0.010	33.121	0.030	0.030	0.000	0.000	0.000	0.000
104	B	158	LEU	0	-0.009	-0.005	28.159	0.128	0.128	0.000	0.000	0.000	0.000
105	B	159	SER	0	-0.011	-0.041	30.637	0.243	0.243	0.000	0.000	0.000	0.000
106	B	160	ASP	-1	-0.901	-0.915	32.999	9.008	9.008	0.000	0.000	0.000	0.000
107	B	161	PHE	0	-0.046	-0.039	28.544	0.101	0.101	0.000	0.000	0.000	0.000
108	B	162	TYR	0	-0.063	-0.053	23.522	0.268	0.268	0.000	0.000	0.000	0.000
109	B	163	ASP	-1	-0.836	-0.889	25.740	11.684	11.684	0.000	0.000	0.000	0.000
110	B	164	GLY	0	-0.035	-0.026	27.808	-0.099	-0.099	0.000	0.000	0.000	0.000
111	B	165	PHE	0	-0.027	-0.027	27.430	0.160	0.160	0.000	0.000	0.000	0.000
112	B	166	PHE	0	0.026	0.020	24.065	-0.116	-0.116	0.000	0.000	0.000	0.000
113	B	167	PHE	0	0.085	0.039	16.939	0.057	0.057	0.000	0.000	0.000	0.000
114	B	168	PHE	0	0.010	0.002	19.106	0.432	0.432	0.000	0.000	0.000	0.000
115	B	169	ASN	0	-0.013	-0.011	20.143	-0.038	-0.038	0.000	0.000	0.000	0.000
116	B	170	ALA	0	-0.018	0.004	18.833	-0.348	-0.348	0.000	0.000	0.000	0.000
117	B	171	LEU	0	0.000	-0.009	19.704	0.487	0.487	0.000	0.000	0.000	0.000
118	B	172	VAL	0	0.018	0.011	14.749	0.209	0.209	0.000	0.000	0.000	0.000
119	B	173	PHE	0	0.001	-0.011	13.386	0.947	0.947	0.000	0.000	0.000	0.000
120	B	174	LYS	1	0.834	0.896	16.617	-13.212	-13.212	0.000	0.000	0.000	0.000
121	B	175	ARG	1	0.762	0.864	15.665	-18.740	-18.740	0.000	0.000	0.000	0.000
122	B	176	THR	0	0.011	0.002	10.203	0.988	0.988	0.000	0.000	0.000	0.000
123	B	177	GLY	0	0.003	-0.002	10.987	-2.220	-2.220	0.000	0.000	0.000	0.000
124	B	178	PHE	0	-0.016	-0.006	9.603	1.941	1.941	0.000	0.000	0.000	0.000
125	B	179	HIS	0	0.042	0.025	6.910	-4.527	-4.527	0.000	0.000	0.000	0.000
126	B	180	ILE	0	-0.053	-0.026	11.060	-0.015	-0.015	0.000	0.000	0.000	0.000
127	B	181	VAL	0	-0.008	0.012	12.645	-0.759	-0.759	0.000	0.000	0.000	0.000
128	B	222	ILE	0	0.054	0.014	50.616	-0.005	-0.005	0.000	0.000	0.000	0.000
129	B	223	SER	0	0.028	0.018	50.093	0.008	0.008	0.000	0.000	0.000	0.000
130	B	224	SER	0	-0.030	-0.011	51.315	0.068	0.068	0.000	0.000	0.000	0.000
131	B	225	SER	0	-0.078	-0.031	52.486	-0.069	-0.069	0.000	0.000	0.000	0.000
132	B	226	TYR	0	0.049	0.006	49.610	0.165	0.165	0.000	0.000	0.000	0.000
133	B	227	ASP	-1	-0.835	-0.930	51.609	5.762	5.762	0.000	0.000	0.000	0.000
134	B	228	ASN	0	-0.031	-0.016	49.347	0.112	0.112	0.000	0.000	0.000	0.000
135	B	229	GLU	-1	-0.872	-0.928	47.379	6.289	6.289	0.000	0.000	0.000	0.000
136	B	230	TYR	0	0.015	0.003	45.622	0.114	0.114	0.000	0.000	0.000	0.000
137	B	231	ILE	0	-0.003	0.025	40.311	-0.080	-0.080	0.000	0.000	0.000	0.000
138	B	232	HIS	0	-0.030	-0.038	43.649	0.151	0.151	0.000	0.000	0.000	0.000
139	B	233	ILE	0	0.013	0.014	38.734	0.121	0.121	0.000	0.000	0.000	0.000
140	B	234	CYS	0	-0.030	-0.003	41.574	-0.158	-0.158	0.000	0.000	0.000	0.000
141	B	235	THR	0	0.008	-0.003	40.449	0.244	0.244	0.000	0.000	0.000	0.000
142	B	236	HIS	0	-0.005	0.000	40.191	0.346	0.346	0.000	0.000	0.000	0.000
143	B	237	LYS	1	0.883	0.914	40.026	-7.738	-7.738	0.000	0.000	0.000	0.000
144	B	238	ALA	0	0.013	0.006	42.122	-0.077	-0.077	0.000	0.000	0.000	0.000
145	B	239	ASP	-1	-0.794	-0.910	45.156	6.804	6.804	0.000	0.000	0.000	0.000
146	B	240	VAL	0	-0.029	-0.007	41.433	-0.094	-0.094	0.000	0.000	0.000	0.000
147	B	241	GLU	-1	-0.815	-0.902	42.267	7.388	7.388	0.000	0.000	0.000	0.000
148	B	242	LYS	1	0.799	0.888	45.989	-6.032	-6.032	0.000	0.000	0.000	0.000
149	B	243	ILE	0	0.018	0.012	47.016	-0.103	-0.103	0.000	0.000	0.000	0.000
150	B	244	ASN	0	0.001	-0.017	43.539	-0.159	-0.159	0.000	0.000	0.000	0.000
151	B	245	ALA	0	0.013	0.005	47.917	-0.068	-0.068	0.000	0.000	0.000	0.000
152	B	246	ASP	-1	-0.814	-0.893	50.635	5.807	5.807	0.000	0.000	0.000	0.000
153	B	247	LYS	1	0.844	0.932	50.936	-6.005	-6.005	0.000	0.000	0.000	0.000
154	B	248	LEU	0	-0.039	0.002	49.724	-0.045	-0.045	0.000	0.000	0.000	0.000
155	B	249	GLY	0	0.041	0.031	52.416	-0.096	-0.096	0.000	0.000	0.000	0.000
156	B	250	GLU	-1	-0.907	-0.975	54.716	5.577	5.577	0.000	0.000	0.000	0.000
157	B	251	GLN	0	-0.081	-0.040	57.245	-0.066	-0.066	0.000	0.000	0.000	0.000
158	B	252	GLU	-1	-0.911	-0.974	56.837	5.369	5.369	0.000	0.000	0.000	0.000
159	B	253	ILE	0	-0.053	-0.003	52.021	0.107	0.107	0.000	0.000	0.000	0.000
160	B	254	ARG	1	0.828	0.907	51.207	-6.075	-6.075	0.000	0.000	0.000	0.000
161	B	255	ASN	0	-0.008	-0.012	48.797	0.117	0.117	0.000	0.000	0.000	0.000
162	B	256	TYR	0	-0.051	-0.050	45.492	-0.074	-0.074	0.000	0.000	0.000	0.000
163	B	257	ASP	-1	-0.817	-0.886	45.016	6.776	6.776	0.000	0.000	0.000	0.000
164	B	258	ILE	0	-0.033	-0.004	37.281	0.062	0.062	0.000	0.000	0.000	0.000
165	B	259	VAL	0	0.001	-0.005	40.549	-0.119	-0.119	0.000	0.000	0.000	0.000
166	B	260	ILE	0	-0.005	-0.015	36.607	0.240	0.240	0.000	0.000	0.000	0.000
167	B	261	LYS	1	0.829	0.919	35.853	-8.888	-8.888	0.000	0.000	0.000	0.000
168	B	262	ASP	-1	-0.868	-0.940	34.962	8.929	8.929	0.000	0.000	0.000	0.000
169	B	263	LYS	1	0.946	0.975	30.442	-10.430	-10.430	0.000	0.000	0.000	0.000
170	B	264	PHE	0	0.025	0.014	30.783	0.397	0.397	0.000	0.000	0.000	0.000
171	B	265	PRO	0	-0.009	0.002	30.815	-0.298	-0.298	0.000	0.000	0.000	0.000
172	B	266	GLU	-1	-0.840	-0.926	33.521	8.096	8.096	0.000	0.000	0.000	0.000
173	B	267	SER	0	-0.042	-0.025	32.418	0.023	0.023	0.000	0.000	0.000	0.000
174	B	268	SER	0	-0.035	-0.036	29.561	0.430	0.430	0.000	0.000	0.000	0.000
175	B	269	ILE	0	-0.003	0.009	30.995	0.204	0.204	0.000	0.000	0.000	0.000
176	B	270	PRO	0	-0.015	0.001	30.989	-0.104	-0.104	0.000	0.000	0.000	0.000
177	B	271	CYS	0	-0.056	-0.017	33.034	-0.081	-0.081	0.000	0.000	0.000	0.000
178	B	272	ASP	-1	-0.823	-0.897	36.674	7.583	7.583	0.000	0.000	0.000	0.000
179	B	273	LEU	0	0.024	0.013	38.898	-0.011	-0.011	0.000	0.000	0.000	0.000
180	B	274	HIS	0	-0.049	-0.051	41.608	-0.037	-0.037	0.000	0.000	0.000	0.000
181	B	275	LEU	0	0.045	0.040	42.362	-0.136	-0.136	0.000	0.000	0.000	0.000
182	B	276	LYS	1	0.855	0.924	44.985	-6.665	-6.665	0.000	0.000	0.000	0.000
183	B	277	LEU	0	0.006	0.002	45.210	0.052	0.052	0.000	0.000	0.000	0.000
184	B	278	ARG	1	0.899	0.937	49.610	-5.912	-5.912	0.000	0.000	0.000	0.000
185	B	279	VAL	0	0.030	0.005	51.592	0.114	0.114	0.000	0.000	0.000	0.000
186	B	280	GLY	0	-0.006	-0.007	52.533	-0.081	-0.081	0.000	0.000	0.000	0.000
187	B	281	ALA	0	-0.021	-0.004	48.918	0.012	0.012	0.000	0.000	0.000	0.000
188	B	282	ARG	1	0.763	0.859	44.753	-6.842	-6.842	0.000	0.000	0.000	0.000
189	B	283	VAL	0	0.003	-0.009	43.190	0.043	0.043	0.000	0.000	0.000	0.000
190	B	284	MET	0	-0.012	0.012	35.809	-0.001	-0.001	0.000	0.000	0.000	0.000
191	B	285	SER	0	-0.010	-0.006	36.478	-0.078	-0.078	0.000	0.000	0.000	0.000
192	B	286	LEU	0	-0.033	-0.019	34.115	0.143	0.143	0.000	0.000	0.000	0.000
193	B	287	VAL	0	-0.015	-0.004	31.290	0.288	0.288	0.000	0.000	0.000	0.000
194	B	288	ASN	0	-0.001	-0.008	27.529	-0.501	-0.501	0.000	0.000	0.000	0.000
195	B	289	ASP	-1	-0.750	-0.850	31.125	8.863	8.863	0.000	0.000	0.000	0.000
196	B	290	SER	0	0.005	-0.008	31.042	-0.280	-0.280	0.000	0.000	0.000	0.000
197	B	291	LEU	0	-0.030	0.000	33.431	-0.174	-0.174	0.000	0.000	0.000	0.000
198	B	292	LYS	1	0.805	0.890	36.025	-8.017	-8.017	0.000	0.000	0.000	0.000
199	B	293	GLY	0	-0.050	-0.015	36.796	-0.230	-0.230	0.000	0.000	0.000	0.000
200	B	294	TYR	0	-0.086	-0.080	35.639	-0.195	-0.195	0.000	0.000	0.000	0.000
201	B	295	TYR	0	0.035	0.008	32.243	0.195	0.195	0.000	0.000	0.000	0.000
202	B	296	ASN	0	0.030	0.021	29.618	-0.554	-0.554	0.000	0.000	0.000	0.000
203	B	297	GLY	0	0.064	0.019	32.661	0.170	0.170	0.000	0.000	0.000	0.000
204	B	298	MET	0	-0.099	-0.024	35.235	-0.173	-0.173	0.000	0.000	0.000	0.000
205	B	299	LEU	0	0.026	0.014	37.735	-0.040	-0.040	0.000	0.000	0.000	0.000
206	B	300	GLY	0	0.053	0.013	41.342	-0.019	-0.019	0.000	0.000	0.000	0.000
207	B	301	ILE	0	-0.053	-0.007	44.552	-0.052	-0.052	0.000	0.000	0.000	0.000
208	B	302	VAL	0	0.008	0.013	47.116	-0.002	-0.002	0.000	0.000	0.000	0.000
209	B	303	THR	0	-0.044	-0.034	49.036	-0.107	-0.107	0.000	0.000	0.000	0.000
210	B	304	ALA	0	0.003	-0.004	50.808	-0.147	-0.147	0.000	0.000	0.000	0.000
211	B	305	LEU	0	-0.005	0.012	49.032	0.150	0.150	0.000	0.000	0.000	0.000
212	B	306	GLU	-1	-0.788	-0.874	50.063	6.170	6.170	0.000	0.000	0.000	0.000
213	B	307	ASP	-1	-0.809	-0.883	49.817	6.086	6.086	0.000	0.000	0.000	0.000
214	B	308	ASN	0	-0.018	-0.009	46.482	0.202	0.202	0.000	0.000	0.000	0.000
215	B	309	VAL	0	-0.001	0.009	45.415	0.163	0.163	0.000	0.000	0.000	0.000
216	B	310	ILE	0	0.026	0.027	44.205	-0.148	-0.148	0.000	0.000	0.000	0.000
217	B	311	THR	0	-0.028	-0.003	45.535	0.175	0.175	0.000	0.000	0.000	0.000
218	B	312	VAL	0	0.053	0.025	44.245	-0.119	-0.119	0.000	0.000	0.000	0.000
219	B	313	ARG	1	0.873	0.962	46.142	-6.367	-6.367	0.000	0.000	0.000	0.000
220	B	314	MET	0	0.057	0.020	39.977	-0.052	-0.052	0.000	0.000	0.000	0.000
221	B	315	ASP	-1	-0.738	-0.852	43.345	6.852	6.852	0.000	0.000	0.000	0.000
222	B	316	ASN	0	-0.013	-0.015	40.945	-0.247	-0.247	0.000	0.000	0.000	0.000
223	B	317	GLY	0	-0.016	-0.005	44.303	-0.061	-0.061	0.000	0.000	0.000	0.000
224	B	318	ARG	1	0.924	0.966	40.508	-7.565	-7.565	0.000	0.000	0.000	0.000
225	B	319	THR	0	0.004	0.003	45.248	0.012	0.012	0.000	0.000	0.000	0.000
226	B	320	ILE	0	-0.030	-0.008	40.564	0.014	0.014	0.000	0.000	0.000	0.000
227	B	321	LYS	1	0.833	0.902	44.420	-6.502	-6.502	0.000	0.000	0.000	0.000
228	B	322	PHE	0	0.042	0.017	38.556	0.156	0.156	0.000	0.000	0.000	0.000
229	B	323	GLU	-1	-0.845	-0.930	40.791	7.280	7.280	0.000	0.000	0.000	0.000
230	B	324	ARG	1	0.858	0.903	40.009	-6.950	-6.950	0.000	0.000	0.000	0.000
231	B	325	TYR	0	0.058	0.042	29.565	-0.004	-0.004	0.000	0.000	0.000	0.000
232	B	326	THR	0	-0.026	-0.023	33.073	-0.259	-0.259	0.000	0.000	0.000	0.000
233	B	327	TRP	0	0.018	0.015	29.394	0.124	0.124	0.000	0.000	0.000	0.000
234	B	328	SER	0	-0.024	-0.045	27.635	-0.107	-0.107	0.000	0.000	0.000	0.000
235	B	329	ASN	0	-0.004	-0.022	27.296	0.584	0.584	0.000	0.000	0.000	0.000
236	B	330	THR	0	0.009	0.011	23.680	-0.038	-0.038	0.000	0.000	0.000	0.000
237	B	331	GLN	0	-0.056	-0.035	23.593	-0.030	-0.030	0.000	0.000	0.000	0.000
238	B	332	TYR	0	0.035	0.005	16.995	-0.191	-0.191	0.000	0.000	0.000	0.000
239	B	333	THR	0	-0.020	-0.010	20.522	-0.305	-0.305	0.000	0.000	0.000	0.000
240	B	334	LEU	0	0.018	0.013	17.424	0.824	0.824	0.000	0.000	0.000	0.000
241	B	335	LYS	1	0.813	0.890	19.608	-14.069	-14.069	0.000	0.000	0.000	0.000
242	B	336	ASP	-1	-0.873	-0.934	20.914	13.593	13.593	0.000	0.000	0.000	0.000
243	B	337	ASN	0	-0.021	-0.016	16.463	0.491	0.491	0.000	0.000	0.000	0.000
244	B	338	GLU	-1	-0.789	-0.879	13.684	21.479	21.479	0.000	0.000	0.000	0.000
245	B	339	ILE	0	-0.014	0.010	13.657	-1.577	-1.577	0.000	0.000	0.000	0.000
246	B	340	VAL	0	-0.050	-0.022	16.757	0.001	0.001	0.000	0.000	0.000	0.000
247	B	341	LYS	1	0.826	0.887	19.611	-14.009	-14.009	0.000	0.000	0.000	0.000
248	B	342	GLU	-1	-0.815	-0.885	22.123	11.913	11.913	0.000	0.000	0.000	0.000
249	B	343	GLU	-1	-0.829	-0.871	25.916	10.244	10.244	0.000	0.000	0.000	0.000
250	B	344	ILE	0	-0.067	-0.033	27.797	-0.212	-0.212	0.000	0.000	0.000	0.000
251	B	345	GLY	0	0.051	0.025	30.423	-0.343	-0.343	0.000	0.000	0.000	0.000
252	B	346	SER	0	-0.005	-0.022	31.230	0.187	0.187	0.000	0.000	0.000	0.000
253	B	347	CYS	0	-0.104	-0.021	33.080	-0.341	-0.341	0.000	0.000	0.000	0.000
254	B	348	THR	0	0.032	-0.008	34.966	0.199	0.199	0.000	0.000	0.000	0.000
255	B	349	GLN	0	0.008	-0.020	37.700	-0.297	-0.297	0.000	0.000	0.000	0.000
256	B	350	PHE	0	-0.018	0.007	38.186	0.176	0.176	0.000	0.000	0.000	0.000
257	B	351	PRO	0	-0.014	0.012	35.658	0.038	0.038	0.000	0.000	0.000	0.000
258	B	352	LEU	0	-0.029	-0.028	37.310	0.027	0.027	0.000	0.000	0.000	0.000
259	B	353	THR	0	-0.022	-0.026	38.548	0.023	0.023	0.000	0.000	0.000	0.000
260	B	354	LEU	0	-0.025	-0.008	41.093	-0.077	-0.077	0.000	0.000	0.000	0.000
261	B	355	ALA	0	-0.010	-0.004	42.010	0.159	0.159	0.000	0.000	0.000	0.000
262	B	356	TRP	0	0.037	0.012	43.438	-0.021	-0.021	0.000	0.000	0.000	0.000
263	B	357	ALA	0	-0.011	-0.005	44.031	-0.045	-0.045	0.000	0.000	0.000	0.000
264	B	358	ILE	0	0.026	0.016	36.528	0.094	0.094	0.000	0.000	0.000	0.000
265	B	359	THR	0	0.027	0.027	37.340	0.024	0.024	0.000	0.000	0.000	0.000
266	B	360	ILE	0	0.052	0.032	34.567	0.175	0.175	0.000	0.000	0.000	0.000
267	B	361	HIS	0	-0.001	0.011	29.763	0.149	0.149	0.000	0.000	0.000	0.000
268	B	362	LYS	1	0.977	0.975	32.508	-8.410	-8.410	0.000	0.000	0.000	0.000
269	B	363	SER	0	0.005	-0.006	33.964	0.083	0.083	0.000	0.000	0.000	0.000
270	B	364	GLN	0	-0.029	-0.036	26.289	-0.374	-0.374	0.000	0.000	0.000	0.000
271	B	365	GLY	0	-0.016	-0.003	28.217	0.125	0.125	0.000	0.000	0.000	0.000
272	B	366	LEU	0	-0.053	-0.017	28.943	-0.043	-0.043	0.000	0.000	0.000	0.000
273	B	367	THR	0	0.009	-0.001	32.175	-0.137	-0.137	0.000	0.000	0.000	0.000
274	B	368	PHE	0	-0.006	-0.005	34.829	-0.009	-0.009	0.000	0.000	0.000	0.000
275	B	369	ASP	-1	-0.837	-0.922	38.491	7.740	7.740	0.000	0.000	0.000	0.000
276	B	370	LYS	1	0.860	0.920	41.076	-6.566	-6.566	0.000	0.000	0.000	0.000
277	B	371	ILE	0	-0.023	-0.005	39.503	0.051	0.051	0.000	0.000	0.000	0.000
278	B	372	ILE	0	-0.021	0.000	43.266	-0.126	-0.126	0.000	0.000	0.000	0.000
279	B	373	ILE	0	-0.021	-0.014	40.898	0.111	0.111	0.000	0.000	0.000	0.000
280	B	374	HIS	1	0.863	0.931	43.957	-6.951	-6.951	0.000	0.000	0.000	0.000
281	B	385	TYR	0	0.042	0.011	30.159	-0.082	-0.082	0.000	0.000	0.000	0.000
282	B	386	VAL	0	0.041	0.012	32.292	-0.018	-0.018	0.000	0.000	0.000	0.000
283	B	387	ALA	0	0.036	0.025	34.464	0.058	0.058	0.000	0.000	0.000	0.000
284	B	388	LEU	0	0.019	0.009	37.280	-0.048	-0.048	0.000	0.000	0.000	0.000
285	B	389	SER	0	-0.061	-0.042	32.358	0.077	0.077	0.000	0.000	0.000	0.000
286	B	390	ARG	1	0.876	0.950	31.168	-9.249	-9.249	0.000	0.000	0.000	0.000
287	B	391	CYS	0	-0.067	-0.012	35.941	-0.147	-0.147	0.000	0.000	0.000	0.000
288	B	392	ARG	1	0.810	0.889	35.515	-8.088	-8.088	0.000	0.000	0.000	0.000
289	B	393	THR	0	-0.037	-0.038	37.110	0.085	0.085	0.000	0.000	0.000	0.000
290	B	394	LEU	0	0.041	0.019	39.607	0.010	0.010	0.000	0.000	0.000	0.000
291	B	395	GLU	-1	-0.855	-0.923	41.963	7.034	7.034	0.000	0.000	0.000	0.000
292	B	396	GLY	0	0.000	0.012	43.203	-0.148	-0.148	0.000	0.000	0.000	0.000
293	B	397	ILE	0	-0.043	-0.029	39.784	0.022	0.022	0.000	0.000	0.000	0.000
294	B	398	VAL	0	-0.005	0.007	43.991	-0.160	-0.160	0.000	0.000	0.000	0.000
295	B	399	SER	0	0.012	0.006	45.791	0.175	0.175	0.000	0.000	0.000	0.000
296	B	400	ASP	-1	-0.925	-0.951	47.711	6.237	6.237	0.000	0.000	0.000	0.000
297	B	417	PHE	0	0.047	0.017	18.292	-0.304	-0.304	0.000	0.000	0.000	0.000
298	B	418	GLU	-1	-0.790	-0.889	22.035	11.845	11.845	0.000	0.000	0.000	0.000
299	B	419	ARG	1	0.824	0.893	22.730	-10.757	-10.757	0.000	0.000	0.000	0.000
300	B	420	ALA	0	0.047	0.054	21.973	-0.155	-0.155	0.000	0.000	0.000	0.000
301	B	421	TYR	0	0.106	0.061	17.444	-0.088	-0.088	0.000	0.000	0.000	0.000
302	B	422	LYS	1	0.847	0.911	18.516	-12.358	-12.358	0.000	0.000	0.000	0.000
303	B	423	SER	0	-0.090	-0.036	20.743	-0.265	-0.265	0.000	0.000	0.000	0.000
304	B	424	GLU	-1	-0.901	-0.940	18.124	15.133	15.133	0.000	0.000	0.000	0.000
305	B	425	GLY	0	0.002	-0.007	16.644	0.891	0.891	0.000	0.000	0.000	0.000
306	B	426	ASN	0	-0.064	-0.047	14.942	0.172	0.172	0.000	0.000	0.000	0.000
307	B	427	TYR	0	-0.005	-0.007	9.155	1.432	1.432	0.000	0.000	0.000	0.000
308	B	428	TYR	0	-0.037	-0.037	13.806	-1.701	-1.701	0.000	0.000	0.000	0.000
309	B	429	GLY	0	0.069	0.045	14.002	1.258	1.258	0.000	0.000	0.000	0.000
310	B	430	LYS	1	0.888	0.947	14.084	-20.654	-20.654	0.000	0.000	0.000	0.000
311	B	431	ARG	1	0.867	0.938	12.004	-16.084	-16.084	0.000	0.000	0.000	0.000
312	B	432	LEU	0	0.018	0.026	7.010	-2.353	-2.353	0.000	0.000	0.000	0.000

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