FMO DATABASE

FMODB ID: V5Z11

Calculation Name: 4AEH-L-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4AEH

Chain ID: L

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-26

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	209
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2138778.161782
FMO2-HF: Nuclear repulsion	2056628.510789
FMO2-HF: Total energy	-82149.650994
FMO2-MP2: Total energy	-82389.082129

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(L:1:ASP)

Summations of interaction energy for fragment #1(L:1: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.
-49.42	-43.646	3.72	-3.921	-5.571	-0.001

Interaction energy analysis for fragmet #1(L:1:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.924 / q_NPA : -0.956

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	L	3	GLN	0	-0.008	-0.006	3.688	-10.165	-6.555	-0.006	-1.680	-1.924	0.009
4	L	4	MET	0	-0.020	-0.007	5.450	-5.300	-5.311	-0.001	-0.002	0.014	0.000
5	L	5	THR	0	-0.015	-0.012	9.026	-0.642	-0.642	0.000	0.000	0.000	0.000
6	L	6	GLN	0	0.001	-0.040	11.989	-0.055	-0.055	0.000	0.000	0.000	0.000
7	L	7	SER	0	-0.053	0.001	15.066	-0.539	-0.539	0.000	0.000	0.000	0.000
8	L	8	PRO	0	0.071	0.036	18.633	-0.071	-0.071	0.000	0.000	0.000	0.000
9	L	9	ALA	0	0.060	0.027	19.427	0.221	0.221	0.000	0.000	0.000	0.000
10	L	10	SER	0	-0.002	-0.003	20.447	-0.060	-0.060	0.000	0.000	0.000	0.000
11	L	11	LEU	0	-0.042	-0.023	24.068	-0.041	-0.041	0.000	0.000	0.000	0.000
12	L	12	SER	0	0.026	0.007	27.173	0.040	0.040	0.000	0.000	0.000	0.000
13	L	13	VAL	0	-0.054	-0.040	29.629	-0.059	-0.059	0.000	0.000	0.000	0.000
14	L	14	SER	0	0.010	-0.022	32.455	-0.163	-0.163	0.000	0.000	0.000	0.000
15	L	15	VAL	0	-0.013	-0.010	35.098	0.160	0.160	0.000	0.000	0.000	0.000
16	L	16	GLY	0	0.003	0.012	36.217	-0.211	-0.211	0.000	0.000	0.000	0.000
17	L	17	GLU	-1	-0.775	-0.852	33.687	9.188	9.188	0.000	0.000	0.000	0.000
18	L	18	THR	0	-0.032	-0.021	30.574	0.095	0.095	0.000	0.000	0.000	0.000
19	L	19	VAL	0	0.003	0.014	26.051	0.017	0.017	0.000	0.000	0.000	0.000
20	L	20	THR	0	-0.005	-0.017	23.626	-0.055	-0.055	0.000	0.000	0.000	0.000
21	L	21	ILE	0	-0.020	0.012	19.433	0.092	0.092	0.000	0.000	0.000	0.000
22	L	22	THR	0	-0.008	-0.011	17.639	0.217	0.217	0.000	0.000	0.000	0.000
23	L	23	CYS	0	-0.035	-0.004	13.567	0.416	0.416	0.000	0.000	0.000	0.000
24	L	24	ARG	1	0.892	0.946	13.430	-18.619	-18.619	0.000	0.000	0.000	0.000
25	L	25	ALA	0	0.038	0.022	8.890	1.558	1.558	0.000	0.000	0.000	0.000
26	L	26	SER	0	0.033	0.012	5.680	-0.936	-0.936	0.000	0.000	0.000	0.000
27	L	27	GLU	-1	-0.836	-0.912	4.137	35.198	35.327	-0.001	-0.033	-0.095	0.000
28	L	28	ASN	0	-0.032	-0.023	8.241	-0.681	-0.681	0.000	0.000	0.000	0.000
29	L	29	ILE	0	0.074	0.043	7.636	0.803	0.803	0.000	0.000	0.000	0.000
30	L	30	TYR	0	-0.047	-0.022	10.203	-1.654	-1.654	0.000	0.000	0.000	0.000
31	L	31	ARG	1	0.889	0.923	13.667	-14.869	-14.869	0.000	0.000	0.000	0.000
32	L	32	ASN	0	-0.011	0.010	10.917	-1.546	-1.546	0.000	0.000	0.000	0.000
33	L	33	LEU	0	-0.009	-0.009	11.302	1.850	1.850	0.000	0.000	0.000	0.000
34	L	34	ALA	0	-0.020	0.000	13.591	-1.549	-1.549	0.000	0.000	0.000	0.000
35	L	35	TRP	0	0.017	-0.005	15.639	1.102	1.102	0.000	0.000	0.000	0.000
36	L	36	TYR	0	-0.026	-0.027	14.930	-1.354	-1.354	0.000	0.000	0.000	0.000
37	L	37	GLN	0	0.012	0.002	19.789	0.029	0.029	0.000	0.000	0.000	0.000
38	L	38	GLN	0	-0.019	-0.031	21.078	0.571	0.571	0.000	0.000	0.000	0.000
39	L	39	LYS	1	0.856	0.928	23.507	-10.611	-10.611	0.000	0.000	0.000	0.000
40	L	40	GLN	0	0.066	0.021	26.521	0.510	0.510	0.000	0.000	0.000	0.000
41	L	41	GLY	0	0.007	0.002	27.357	-0.345	-0.345	0.000	0.000	0.000	0.000
42	L	42	LYS	1	0.908	0.964	26.942	-10.178	-10.178	0.000	0.000	0.000	0.000
43	L	43	SER	0	0.049	0.022	23.214	0.411	0.411	0.000	0.000	0.000	0.000
44	L	44	PRO	0	0.008	0.005	18.976	-0.406	-0.406	0.000	0.000	0.000	0.000
45	L	45	GLN	0	-0.044	-0.022	21.764	-0.630	-0.630	0.000	0.000	0.000	0.000
46	L	46	LEU	0	-0.004	0.006	18.964	0.213	0.213	0.000	0.000	0.000	0.000
47	L	47	LEU	0	-0.005	0.008	21.461	-0.590	-0.590	0.000	0.000	0.000	0.000
48	L	48	VAL	0	-0.011	-0.013	20.092	-0.491	-0.491	0.000	0.000	0.000	0.000
49	L	49	TYR	0	0.026	0.003	18.276	0.918	0.918	0.000	0.000	0.000	0.000
50	L	50	ALA	0	0.025	0.010	16.816	-0.555	-0.555	0.000	0.000	0.000	0.000
51	L	51	ALA	0	-0.009	0.008	16.624	-0.501	-0.501	0.000	0.000	0.000	0.000
52	L	52	THR	0	-0.051	-0.047	18.168	-0.212	-0.212	0.000	0.000	0.000	0.000
53	L	53	ASN	0	-0.057	-0.007	21.551	-0.821	-0.821	0.000	0.000	0.000	0.000
54	L	54	LEU	0	0.021	0.022	22.924	0.492	0.492	0.000	0.000	0.000	0.000
55	L	55	ALA	0	0.015	0.005	23.531	-0.152	-0.152	0.000	0.000	0.000	0.000
56	L	56	ALA	0	0.026	-0.006	25.348	-0.379	-0.379	0.000	0.000	0.000	0.000
57	L	57	GLY	0	-0.007	-0.004	28.691	0.097	0.097	0.000	0.000	0.000	0.000
58	L	58	VAL	0	-0.039	0.003	26.001	-0.139	-0.139	0.000	0.000	0.000	0.000
59	L	59	PRO	0	0.032	0.011	29.386	-0.154	-0.154	0.000	0.000	0.000	0.000
60	L	60	SER	0	0.046	0.006	30.182	0.312	0.312	0.000	0.000	0.000	0.000
61	L	61	ARG	1	0.744	0.854	31.065	-9.463	-9.463	0.000	0.000	0.000	0.000
62	L	62	PHE	0	-0.002	0.005	26.256	0.238	0.238	0.000	0.000	0.000	0.000
63	L	63	SER	0	0.009	0.002	26.181	-0.163	-0.163	0.000	0.000	0.000	0.000
64	L	64	GLY	0	0.029	0.028	21.939	0.324	0.324	0.000	0.000	0.000	0.000
65	L	65	SER	0	-0.037	-0.021	21.416	-0.499	-0.499	0.000	0.000	0.000	0.000
66	L	66	GLY	0	0.079	0.031	18.863	0.608	0.608	0.000	0.000	0.000	0.000
67	L	67	SER	0	-0.031	-0.011	17.001	-0.443	-0.443	0.000	0.000	0.000	0.000
68	L	68	GLY	0	0.061	0.038	14.674	0.064	0.064	0.000	0.000	0.000	0.000
69	L	69	THR	0	0.044	0.036	11.240	0.410	0.410	0.000	0.000	0.000	0.000
70	L	70	GLN	0	0.023	0.031	13.566	0.977	0.977	0.000	0.000	0.000	0.000
71	L	71	TYR	0	0.017	-0.014	13.043	-1.302	-1.302	0.000	0.000	0.000	0.000
72	L	72	SER	0	-0.031	-0.024	17.482	-0.033	-0.033	0.000	0.000	0.000	0.000
73	L	73	LEU	0	0.004	0.022	20.593	-0.111	-0.111	0.000	0.000	0.000	0.000
74	L	74	LYS	1	0.878	0.930	22.431	-10.668	-10.668	0.000	0.000	0.000	0.000
75	L	75	ILE	0	0.011	0.012	26.102	-0.067	-0.067	0.000	0.000	0.000	0.000
76	L	76	ASN	0	-0.005	-0.025	28.795	0.044	0.044	0.000	0.000	0.000	0.000
77	L	77	SER	0	0.003	0.011	32.276	-0.267	-0.267	0.000	0.000	0.000	0.000
78	L	78	LEU	0	-0.031	-0.009	29.879	-0.058	-0.058	0.000	0.000	0.000	0.000
79	L	79	GLN	0	0.059	0.019	33.158	-0.372	-0.372	0.000	0.000	0.000	0.000
80	L	80	SER	0	0.062	0.012	33.687	0.248	0.248	0.000	0.000	0.000	0.000
81	L	81	GLU	-1	-0.838	-0.911	32.612	9.175	9.175	0.000	0.000	0.000	0.000
82	L	82	ASP	-1	-0.742	-0.823	29.646	10.463	10.463	0.000	0.000	0.000	0.000
83	L	83	PHE	0	-0.009	0.027	28.602	0.448	0.448	0.000	0.000	0.000	0.000
84	L	84	GLY	0	-0.015	-0.017	26.932	-0.138	-0.138	0.000	0.000	0.000	0.000
85	L	85	SER	0	-0.001	0.002	21.374	-0.116	-0.116	0.000	0.000	0.000	0.000
86	L	86	TYR	0	-0.008	-0.015	20.863	-0.149	-0.149	0.000	0.000	0.000	0.000
87	L	87	TYR	0	0.009	0.025	15.514	0.348	0.348	0.000	0.000	0.000	0.000
88	L	89	GLN	0	0.020	0.002	10.565	-0.997	-0.997	0.000	0.000	0.000	0.000
89	L	90	HIS	0	-0.024	0.009	4.500	-6.736	-6.662	-0.001	-0.005	-0.068	0.000
90	L	91	PHE	0	-0.018	-0.032	9.021	0.916	0.916	0.000	0.000	0.000	0.000
91	L	92	TRP	0	-0.057	-0.026	5.478	-3.106	-3.106	0.000	0.000	0.000	0.000
92	L	93	ASN	0	0.011	-0.001	2.624	1.765	3.321	0.943	-1.059	-1.440	-0.011
93	L	94	ILE	0	-0.011	0.015	5.118	0.096	0.252	-0.001	-0.014	-0.141	0.000
94	L	95	PRO	0	0.048	0.017	2.012	3.116	3.213	2.789	-1.119	-1.766	0.001
95	L	96	PHE	0	0.050	0.020	4.687	2.153	2.210	-0.001	-0.006	-0.050	0.000
96	L	97	THR	0	-0.004	0.002	4.497	-4.940	-4.834	-0.001	-0.003	-0.101	0.000
97	L	98	PHE	0	0.010	-0.005	7.279	-2.186	-2.186	0.000	0.000	0.000	0.000
98	L	99	GLY	0	-0.006	-0.007	10.101	2.019	2.019	0.000	0.000	0.000	0.000
99	L	100	SER	0	0.018	-0.005	12.173	-0.359	-0.359	0.000	0.000	0.000	0.000
100	L	101	GLY	0	0.005	0.003	14.010	-0.967	-0.967	0.000	0.000	0.000	0.000
101	L	102	THR	0	-0.074	-0.040	17.354	0.152	0.152	0.000	0.000	0.000	0.000
102	L	103	LYS	1	0.889	0.945	20.643	-11.904	-11.904	0.000	0.000	0.000	0.000
103	L	104	LEU	0	-0.040	-0.020	23.866	-0.170	-0.170	0.000	0.000	0.000	0.000
104	L	105	GLU	-1	-0.798	-0.839	27.159	9.917	9.917	0.000	0.000	0.000	0.000
105	L	106	ILE	0	0.005	-0.009	30.243	-0.016	-0.016	0.000	0.000	0.000	0.000
106	L	107	LYS	1	0.817	0.910	33.216	-9.378	-9.378	0.000	0.000	0.000	0.000
107	L	108	ARG	1	0.837	0.915	35.807	-7.958	-7.958	0.000	0.000	0.000	0.000
108	L	109	ALA	0	0.006	0.007	39.048	0.082	0.082	0.000	0.000	0.000	0.000
109	L	110	ASP	-1	-0.807	-0.881	39.043	8.217	8.217	0.000	0.000	0.000	0.000
110	L	111	ALA	0	-0.033	-0.021	40.953	-0.218	-0.218	0.000	0.000	0.000	0.000
111	L	112	ALA	0	0.044	0.023	41.483	0.195	0.195	0.000	0.000	0.000	0.000
112	L	113	PRO	0	-0.016	0.008	41.197	-0.040	-0.040	0.000	0.000	0.000	0.000
113	L	114	THR	0	-0.007	0.000	43.127	-0.223	-0.223	0.000	0.000	0.000	0.000
114	L	115	VAL	0	-0.014	-0.013	43.977	0.097	0.097	0.000	0.000	0.000	0.000
115	L	116	SER	0	-0.041	-0.020	46.087	-0.246	-0.246	0.000	0.000	0.000	0.000
116	L	117	ILE	0	-0.018	-0.008	46.628	0.163	0.163	0.000	0.000	0.000	0.000
117	L	118	PHE	0	-0.012	-0.010	47.192	-0.164	-0.164	0.000	0.000	0.000	0.000
118	L	119	PRO	0	0.010	0.002	49.020	0.131	0.131	0.000	0.000	0.000	0.000
119	L	120	PRO	0	0.012	0.015	49.711	0.028	0.028	0.000	0.000	0.000	0.000
120	L	121	SER	0	-0.016	-0.011	51.125	-0.094	-0.094	0.000	0.000	0.000	0.000
121	L	122	SER	0	0.045	-0.005	53.199	-0.003	-0.003	0.000	0.000	0.000	0.000
122	L	123	GLU	-1	-0.831	-0.896	53.376	5.928	5.928	0.000	0.000	0.000	0.000
123	L	124	GLN	0	0.037	0.015	46.379	-0.038	-0.038	0.000	0.000	0.000	0.000
124	L	125	LEU	0	0.018	0.027	51.769	0.038	0.038	0.000	0.000	0.000	0.000
125	L	126	THR	0	-0.057	-0.027	54.001	-0.070	-0.070	0.000	0.000	0.000	0.000
126	L	127	SER	0	-0.105	-0.059	51.149	0.012	0.012	0.000	0.000	0.000	0.000
127	L	128	GLY	0	0.034	0.020	51.996	0.067	0.067	0.000	0.000	0.000	0.000
128	L	129	GLY	0	-0.039	-0.020	48.723	0.102	0.102	0.000	0.000	0.000	0.000
129	L	130	ALA	0	0.001	-0.017	48.096	-0.143	-0.143	0.000	0.000	0.000	0.000
130	L	131	SER	0	-0.029	-0.013	44.174	0.101	0.101	0.000	0.000	0.000	0.000
131	L	132	VAL	0	-0.027	0.000	45.720	-0.150	-0.150	0.000	0.000	0.000	0.000
132	L	133	VAL	0	0.015	0.010	43.094	0.209	0.209	0.000	0.000	0.000	0.000
133	L	134	CYS	0	-0.049	-0.014	42.827	0.003	0.003	0.000	0.000	0.000	0.000
134	L	135	PHE	0	-0.019	0.002	42.075	0.212	0.212	0.000	0.000	0.000	0.000
135	L	136	LEU	0	0.019	-0.007	39.103	-0.171	-0.171	0.000	0.000	0.000	0.000
136	L	137	ASN	0	0.023	-0.018	40.324	0.371	0.371	0.000	0.000	0.000	0.000
137	L	138	ASN	0	-0.011	-0.016	41.148	-0.173	-0.173	0.000	0.000	0.000	0.000
138	L	139	PHE	0	0.001	0.009	35.343	-0.137	-0.137	0.000	0.000	0.000	0.000
139	L	140	TYR	0	0.013	-0.025	33.607	0.127	0.127	0.000	0.000	0.000	0.000
140	L	141	PRO	0	-0.002	-0.001	33.724	-0.214	-0.214	0.000	0.000	0.000	0.000
141	L	142	LYS	1	0.942	0.954	27.672	-11.162	-11.162	0.000	0.000	0.000	0.000
142	L	143	ASP	-1	-0.905	-0.927	30.053	10.672	10.672	0.000	0.000	0.000	0.000
143	L	144	ILE	0	-0.018	-0.013	32.711	-0.339	-0.339	0.000	0.000	0.000	0.000
144	L	145	ASN	0	-0.050	-0.020	32.753	0.365	0.365	0.000	0.000	0.000	0.000
145	L	146	VAL	0	0.034	0.017	36.094	-0.257	-0.257	0.000	0.000	0.000	0.000
146	L	147	LYS	1	0.820	0.911	37.995	-7.823	-7.823	0.000	0.000	0.000	0.000
147	L	148	TRP	0	0.030	0.003	40.286	-0.308	-0.308	0.000	0.000	0.000	0.000
148	L	149	LYS	1	0.790	0.878	43.087	-6.956	-6.956	0.000	0.000	0.000	0.000
149	L	150	ILE	0	0.011	-0.001	46.151	-0.067	-0.067	0.000	0.000	0.000	0.000
150	L	151	ASP	-1	-0.767	-0.875	48.818	6.044	6.044	0.000	0.000	0.000	0.000
151	L	152	GLY	0	-0.007	-0.003	49.917	-0.040	-0.040	0.000	0.000	0.000	0.000
152	L	153	SER	0	-0.014	-0.005	47.204	0.078	0.078	0.000	0.000	0.000	0.000
153	L	154	GLU	-1	-0.815	-0.891	39.394	8.097	8.097	0.000	0.000	0.000	0.000
154	L	155	ARG	1	0.851	0.929	42.307	-7.252	-7.252	0.000	0.000	0.000	0.000
155	L	156	GLN	0	-0.008	-0.021	36.353	0.227	0.227	0.000	0.000	0.000	0.000
156	L	157	ASN	0	0.005	-0.001	37.790	0.280	0.280	0.000	0.000	0.000	0.000
157	L	158	GLY	0	0.037	0.011	38.219	-0.212	-0.212	0.000	0.000	0.000	0.000
158	L	159	VAL	0	-0.003	0.011	37.077	-0.171	-0.171	0.000	0.000	0.000	0.000
159	L	160	LEU	0	-0.018	0.011	34.938	0.290	0.290	0.000	0.000	0.000	0.000
160	L	161	ASN	0	0.030	0.014	33.541	-0.492	-0.492	0.000	0.000	0.000	0.000
161	L	162	SER	0	-0.015	-0.006	33.290	0.353	0.353	0.000	0.000	0.000	0.000
162	L	163	TRP	0	0.058	0.011	30.750	-0.181	-0.181	0.000	0.000	0.000	0.000
163	L	164	THR	0	-0.008	0.002	32.790	0.124	0.124	0.000	0.000	0.000	0.000
164	L	165	ASP	-1	-0.865	-0.944	29.864	10.941	10.941	0.000	0.000	0.000	0.000
165	L	166	GLN	0	-0.074	-0.035	32.458	-0.052	-0.052	0.000	0.000	0.000	0.000
166	L	167	ASP	-1	-0.835	-0.913	34.424	7.822	7.822	0.000	0.000	0.000	0.000
167	L	168	SER	0	-0.029	-0.028	38.017	-0.041	-0.041	0.000	0.000	0.000	0.000
168	L	169	LYS	1	0.900	0.958	38.885	-7.282	-7.282	0.000	0.000	0.000	0.000
169	L	170	ASP	-1	-0.792	-0.868	41.327	7.569	7.569	0.000	0.000	0.000	0.000
170	L	171	SER	0	0.003	0.006	37.198	0.050	0.050	0.000	0.000	0.000	0.000
171	L	172	THR	0	-0.094	-0.059	37.220	0.204	0.204	0.000	0.000	0.000	0.000
172	L	173	TYR	0	-0.049	-0.053	31.214	0.255	0.255	0.000	0.000	0.000	0.000
173	L	174	SER	0	0.033	0.025	36.619	-0.344	-0.344	0.000	0.000	0.000	0.000
174	L	175	MET	0	-0.040	-0.003	34.794	0.281	0.281	0.000	0.000	0.000	0.000
175	L	176	SER	0	-0.015	0.000	37.308	-0.329	-0.329	0.000	0.000	0.000	0.000
176	L	177	SER	0	0.027	0.006	37.587	0.215	0.215	0.000	0.000	0.000	0.000
177	L	178	THR	0	-0.004	-0.015	39.236	-0.307	-0.307	0.000	0.000	0.000	0.000
178	L	179	LEU	0	0.001	0.016	40.178	0.194	0.194	0.000	0.000	0.000	0.000
179	L	180	THR	0	-0.005	-0.004	41.854	-0.241	-0.241	0.000	0.000	0.000	0.000
180	L	181	LEU	0	-0.059	-0.019	43.387	0.115	0.115	0.000	0.000	0.000	0.000
181	L	182	THR	0	0.056	0.017	46.252	-0.018	-0.018	0.000	0.000	0.000	0.000
182	L	183	LYS	1	0.892	0.922	48.826	-5.729	-5.729	0.000	0.000	0.000	0.000
183	L	184	ASP	-1	-0.883	-0.946	52.208	5.947	5.947	0.000	0.000	0.000	0.000
184	L	185	GLU	-1	-0.846	-0.919	47.900	6.523	6.523	0.000	0.000	0.000	0.000
185	L	186	TYR	0	0.022	-0.002	50.461	-0.036	-0.036	0.000	0.000	0.000	0.000
186	L	187	GLU	-1	-0.827	-0.916	51.794	5.645	5.645	0.000	0.000	0.000	0.000
187	L	188	ARG	1	0.870	0.958	50.958	-6.301	-6.301	0.000	0.000	0.000	0.000
188	L	189	HIS	1	0.784	0.903	50.219	-6.386	-6.386	0.000	0.000	0.000	0.000
189	L	190	ASN	0	0.000	0.002	54.371	-0.107	-0.107	0.000	0.000	0.000	0.000
190	L	191	SER	0	-0.042	-0.011	53.563	-0.013	-0.013	0.000	0.000	0.000	0.000
191	L	192	TYR	0	-0.005	-0.002	48.382	0.169	0.169	0.000	0.000	0.000	0.000
192	L	193	THR	0	-0.009	-0.025	47.109	-0.116	-0.116	0.000	0.000	0.000	0.000
193	L	195	GLU	-1	-0.818	-0.896	43.039	6.983	6.983	0.000	0.000	0.000	0.000
194	L	196	ALA	0	0.030	0.008	40.864	0.224	0.224	0.000	0.000	0.000	0.000
195	L	197	THR	0	-0.024	-0.007	38.312	-0.184	-0.184	0.000	0.000	0.000	0.000
196	L	198	HIS	0	0.057	0.026	37.373	0.067	0.067	0.000	0.000	0.000	0.000
197	L	199	LYS	1	0.856	0.916	36.847	-8.498	-8.498	0.000	0.000	0.000	0.000
198	L	200	THR	0	-0.048	-0.053	38.738	-0.168	-0.168	0.000	0.000	0.000	0.000
199	L	201	SER	0	-0.033	-0.016	41.674	-0.210	-0.210	0.000	0.000	0.000	0.000
200	L	202	THR	0	0.051	0.020	39.425	0.053	0.053	0.000	0.000	0.000	0.000
201	L	203	SER	0	0.011	0.014	41.733	0.027	0.027	0.000	0.000	0.000	0.000
202	L	204	PRO	0	-0.015	-0.009	42.818	-0.041	-0.041	0.000	0.000	0.000	0.000
203	L	205	ILE	0	0.009	0.007	44.352	-0.222	-0.222	0.000	0.000	0.000	0.000
204	L	206	VAL	0	0.006	0.004	45.597	0.137	0.137	0.000	0.000	0.000	0.000
205	L	207	LYS	1	0.880	0.955	47.818	-6.531	-6.531	0.000	0.000	0.000	0.000
206	L	208	SER	0	0.057	0.013	48.960	0.167	0.167	0.000	0.000	0.000	0.000
207	L	209	PHE	0	0.001	0.012	50.063	-0.089	-0.089	0.000	0.000	0.000	0.000
208	L	210	ASN	0	0.008	-0.004	53.874	0.085	0.085	0.000	0.000	0.000	0.000
209	L	211	ARG	1	0.871	0.946	54.860	-5.809	-5.809	0.000	0.000	0.000	0.000

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