FMO DATABASE

FMODB ID: YZMZ2

Calculation Name: 4N8C-L-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4N8C

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	217
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2280717.641021
FMO2-HF: Nuclear repulsion	2194984.437557
FMO2-HF: Total energy	-85733.203465
FMO2-MP2: Total energy	-85982.30622

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.
-36.982	-30.276	2.879	-3.803	-5.784	0.035

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 : -0.903 / 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	VAL	0	0.009	0.013	3.498	0.192	2.554	0.021	-1.084	-1.299	0.005
4	L	4	MET	0	-0.017	0.002	5.619	-3.159	-3.159	0.000	0.000	0.000	0.000
5	L	5	SER	0	0.010	-0.011	8.470	-0.283	-0.283	0.000	0.000	0.000	0.000
6	L	6	GLN	0	-0.029	-0.024	11.606	0.058	0.058	0.000	0.000	0.000	0.000
7	L	7	SER	0	-0.043	0.010	14.638	-0.427	-0.427	0.000	0.000	0.000	0.000
8	L	8	PRO	0	0.060	0.010	18.132	-0.119	-0.119	0.000	0.000	0.000	0.000
9	L	9	SER	0	0.091	0.043	18.425	0.065	0.065	0.000	0.000	0.000	0.000
10	L	10	SER	0	-0.009	0.003	19.502	-0.086	-0.086	0.000	0.000	0.000	0.000
11	L	11	LEU	0	-0.014	-0.019	23.068	-0.120	-0.120	0.000	0.000	0.000	0.000
12	L	12	ALA	0	-0.001	0.016	25.706	-0.056	-0.056	0.000	0.000	0.000	0.000
13	L	13	VAL	0	-0.029	-0.018	28.117	-0.107	-0.107	0.000	0.000	0.000	0.000
14	L	14	SER	0	-0.028	-0.051	30.931	-0.222	-0.222	0.000	0.000	0.000	0.000
15	L	15	VAL	0	-0.036	-0.029	34.088	0.106	0.106	0.000	0.000	0.000	0.000
16	L	16	GLY	0	-0.005	0.000	34.935	-0.233	-0.233	0.000	0.000	0.000	0.000
17	L	17	GLU	-1	-0.769	-0.842	32.444	9.124	9.124	0.000	0.000	0.000	0.000
18	L	18	LYS	1	0.964	0.991	29.424	-9.754	-9.754	0.000	0.000	0.000	0.000
19	L	19	VAL	0	-0.028	-0.012	25.511	0.010	0.010	0.000	0.000	0.000	0.000
20	L	20	SER	0	-0.026	-0.015	24.572	-0.061	-0.061	0.000	0.000	0.000	0.000
21	L	21	MET	0	-0.024	0.011	19.618	0.136	0.136	0.000	0.000	0.000	0.000
22	L	22	SER	0	0.009	0.014	18.314	0.253	0.253	0.000	0.000	0.000	0.000
23	L	23	CYS	0	-0.023	-0.009	12.540	0.519	0.519	0.000	0.000	0.000	0.000
24	L	24	LYS	1	0.902	0.967	13.377	-16.401	-16.401	0.000	0.000	0.000	0.000
25	L	25	SER	0	0.026	-0.003	9.176	0.758	0.758	0.000	0.000	0.000	0.000
26	L	26	SER	0	0.005	0.008	5.714	-1.140	-1.140	0.000	0.000	0.000	0.000
27	L	27	GLN	0	0.017	-0.001	5.643	2.812	2.812	0.000	0.000	0.000	0.000
28	L	28	SER	0	-0.002	0.005	9.430	-0.313	-0.313	0.000	0.000	0.000	0.000
29	L	29	LEU	0	-0.007	0.003	9.028	1.406	1.406	0.000	0.000	0.000	0.000
30	L	30	PHE	0	0.006	0.016	12.284	-0.631	-0.631	0.000	0.000	0.000	0.000
31	L	31	TYR	0	0.035	0.010	15.174	0.408	0.408	0.000	0.000	0.000	0.000
32	L	32	SER	0	0.038	-0.009	16.720	-0.545	-0.545	0.000	0.000	0.000	0.000
33	L	33	SER	0	-0.023	0.008	19.728	-0.730	-0.730	0.000	0.000	0.000	0.000
34	L	34	TYR	0	-0.015	-0.012	18.212	-0.252	-0.252	0.000	0.000	0.000	0.000
35	L	35	GLN	0	-0.065	-0.031	21.317	-0.618	-0.618	0.000	0.000	0.000	0.000
36	L	36	LYS	1	0.961	0.993	19.710	-13.000	-13.000	0.000	0.000	0.000	0.000
37	L	37	ASP	-1	-0.721	-0.838	15.927	17.131	17.131	0.000	0.000	0.000	0.000
38	L	38	LEU	0	-0.056	-0.012	12.603	-0.696	-0.696	0.000	0.000	0.000	0.000
39	L	39	LEU	0	0.016	0.005	12.092	1.994	1.994	0.000	0.000	0.000	0.000
40	L	40	ALA	0	0.007	0.010	13.750	-1.469	-1.469	0.000	0.000	0.000	0.000
41	L	41	TRP	0	-0.009	-0.015	14.697	1.065	1.065	0.000	0.000	0.000	0.000
42	L	42	TYR	0	0.015	-0.006	14.174	-1.176	-1.176	0.000	0.000	0.000	0.000
43	L	43	GLN	0	0.034	0.027	18.496	-0.225	-0.225	0.000	0.000	0.000	0.000
44	L	44	GLN	0	-0.005	-0.018	18.822	0.603	0.603	0.000	0.000	0.000	0.000
45	L	45	LYS	1	0.852	0.926	21.744	-11.134	-11.134	0.000	0.000	0.000	0.000
46	L	46	PRO	0	0.065	0.017	24.497	0.319	0.319	0.000	0.000	0.000	0.000
47	L	47	GLY	0	0.009	0.003	25.267	-0.362	-0.362	0.000	0.000	0.000	0.000
48	L	48	GLN	0	-0.021	0.008	24.937	-0.117	-0.117	0.000	0.000	0.000	0.000
49	L	49	SER	0	0.055	0.038	21.198	0.273	0.273	0.000	0.000	0.000	0.000
50	L	50	PRO	0	-0.009	-0.012	17.070	-0.568	-0.568	0.000	0.000	0.000	0.000
51	L	51	LYS	1	0.891	0.948	20.027	-11.755	-11.755	0.000	0.000	0.000	0.000
52	L	52	LEU	0	0.037	0.019	18.338	0.321	0.321	0.000	0.000	0.000	0.000
53	L	53	LEU	0	-0.062	-0.024	20.269	-0.727	-0.727	0.000	0.000	0.000	0.000
54	L	54	ILE	0	-0.012	-0.012	19.779	-0.615	-0.615	0.000	0.000	0.000	0.000
55	L	55	TYR	0	0.055	0.031	18.245	1.015	1.015	0.000	0.000	0.000	0.000
56	L	56	TRP	0	0.001	-0.015	17.865	-1.008	-1.008	0.000	0.000	0.000	0.000
57	L	57	ALA	0	0.017	0.016	17.584	-0.715	-0.715	0.000	0.000	0.000	0.000
58	L	58	SER	0	-0.083	-0.050	18.791	-0.501	-0.501	0.000	0.000	0.000	0.000
59	L	59	THR	0	-0.034	-0.005	22.234	-0.762	-0.762	0.000	0.000	0.000	0.000
60	L	60	ARG	1	0.862	0.944	23.049	-10.005	-10.005	0.000	0.000	0.000	0.000
61	L	61	GLU	-1	-0.825	-0.922	23.437	12.111	12.111	0.000	0.000	0.000	0.000
62	L	62	SER	0	-0.035	-0.016	25.360	-0.467	-0.467	0.000	0.000	0.000	0.000
63	L	63	GLY	0	0.001	-0.001	28.663	0.125	0.125	0.000	0.000	0.000	0.000
64	L	64	VAL	0	-0.035	-0.009	25.076	-0.108	-0.108	0.000	0.000	0.000	0.000
65	L	65	PRO	0	-0.033	-0.026	28.448	-0.180	-0.180	0.000	0.000	0.000	0.000
66	L	66	ASP	-1	-0.872	-0.964	29.325	9.426	9.426	0.000	0.000	0.000	0.000
67	L	67	ARG	1	0.745	0.848	29.759	-9.710	-9.710	0.000	0.000	0.000	0.000
68	L	68	PHE	0	-0.013	0.003	24.866	0.194	0.194	0.000	0.000	0.000	0.000
69	L	69	THR	0	-0.002	-0.005	25.722	-0.159	-0.159	0.000	0.000	0.000	0.000
70	L	70	GLY	0	0.016	0.022	21.699	0.222	0.222	0.000	0.000	0.000	0.000
71	L	71	SER	0	-0.026	-0.026	21.308	-0.533	-0.533	0.000	0.000	0.000	0.000
72	L	72	GLY	0	0.043	0.015	19.645	0.552	0.552	0.000	0.000	0.000	0.000
73	L	73	SER	0	-0.056	-0.053	18.307	-0.114	-0.114	0.000	0.000	0.000	0.000
74	L	74	GLY	0	-0.001	0.001	15.762	-0.326	-0.326	0.000	0.000	0.000	0.000
75	L	75	THR	0	0.013	-0.016	12.192	1.034	1.034	0.000	0.000	0.000	0.000
76	L	76	ASP	-1	-0.876	-0.924	14.196	17.402	17.402	0.000	0.000	0.000	0.000
77	L	77	PHE	0	-0.007	0.005	13.677	-0.893	-0.893	0.000	0.000	0.000	0.000
78	L	78	THR	0	-0.057	-0.044	17.593	-0.090	-0.090	0.000	0.000	0.000	0.000
79	L	79	LEU	0	-0.006	0.017	19.955	-0.167	-0.167	0.000	0.000	0.000	0.000
80	L	80	THR	0	-0.020	-0.033	21.579	-0.267	-0.267	0.000	0.000	0.000	0.000
81	L	81	ILE	0	0.003	0.009	25.303	-0.059	-0.059	0.000	0.000	0.000	0.000
82	L	82	SER	0	-0.032	-0.031	27.842	-0.173	-0.173	0.000	0.000	0.000	0.000
83	L	83	SER	0	0.009	-0.003	31.190	-0.270	-0.270	0.000	0.000	0.000	0.000
84	L	84	VAL	0	-0.038	0.004	29.362	0.003	0.003	0.000	0.000	0.000	0.000
85	L	85	LYS	1	1.010	0.996	31.680	-8.956	-8.956	0.000	0.000	0.000	0.000
86	L	86	ALA	0	0.071	0.022	31.789	0.256	0.256	0.000	0.000	0.000	0.000
87	L	87	GLU	-1	-0.862	-0.909	31.829	9.524	9.524	0.000	0.000	0.000	0.000
88	L	88	ASP	-1	-0.766	-0.849	27.881	10.503	10.503	0.000	0.000	0.000	0.000
89	L	89	LEU	0	0.003	0.028	26.815	0.498	0.498	0.000	0.000	0.000	0.000
90	L	90	ALA	0	-0.018	-0.024	23.799	-0.078	-0.078	0.000	0.000	0.000	0.000
91	L	91	VAL	0	-0.008	0.005	18.358	-0.100	-0.100	0.000	0.000	0.000	0.000
92	L	92	TYR	0	-0.008	-0.025	19.168	-0.016	-0.016	0.000	0.000	0.000	0.000
93	L	93	PHE	0	0.003	0.011	13.805	0.261	0.261	0.000	0.000	0.000	0.000
94	L	95	GLN	0	0.030	0.006	9.785	-0.444	-0.444	0.000	0.000	0.000	0.000
95	L	96	GLN	0	0.047	0.023	5.106	-6.018	-6.018	0.000	0.000	0.000	0.000
96	L	97	TYR	0	0.007	-0.020	9.025	1.396	1.396	0.000	0.000	0.000	0.000
97	L	98	TYR	0	-0.006	0.005	8.421	-1.652	-1.652	0.000	0.000	0.000	0.000
98	L	99	THR	0	-0.014	-0.014	4.830	-3.244	-3.244	0.000	0.000	0.000	0.000
99	L	100	TYR	0	-0.048	0.007	6.659	1.129	1.129	0.000	0.000	0.000	0.000
100	L	101	PRO	0	0.060	0.025	2.715	-10.319	-6.639	2.452	-2.468	-3.665	0.030
101	L	102	LEU	0	-0.031	-0.015	4.740	0.392	0.471	-0.001	-0.005	-0.073	0.000
102	L	103	THR	0	-0.011	-0.014	2.504	0.559	1.144	0.407	-0.246	-0.747	0.000
103	L	104	PHE	0	0.009	-0.007	5.856	-4.069	-4.069	0.000	0.000	0.000	0.000
104	L	105	GLY	0	0.018	0.016	8.385	1.619	1.619	0.000	0.000	0.000	0.000
105	L	106	ALA	0	-0.020	-0.026	10.675	-0.191	-0.191	0.000	0.000	0.000	0.000
106	L	107	GLY	0	0.003	0.004	12.948	-0.976	-0.976	0.000	0.000	0.000	0.000
107	L	108	THR	0	-0.078	-0.049	15.935	0.031	0.031	0.000	0.000	0.000	0.000
108	L	109	LYS	1	0.890	0.940	19.223	-11.961	-11.961	0.000	0.000	0.000	0.000
109	L	110	LEU	0	-0.059	-0.018	22.235	-0.256	-0.256	0.000	0.000	0.000	0.000
110	L	111	GLU	-1	-0.789	-0.840	25.570	10.508	10.508	0.000	0.000	0.000	0.000
111	L	112	LEU	0	0.020	0.000	28.616	-0.041	-0.041	0.000	0.000	0.000	0.000
112	L	113	LYS	1	0.835	0.912	32.227	-9.038	-9.038	0.000	0.000	0.000	0.000
113	L	114	ARG	1	0.856	0.931	33.835	-8.201	-8.201	0.000	0.000	0.000	0.000
114	L	115	ALA	0	0.000	0.009	36.728	0.106	0.106	0.000	0.000	0.000	0.000
115	L	116	ASP	-1	-0.807	-0.889	35.989	8.636	8.636	0.000	0.000	0.000	0.000
116	L	117	ALA	0	-0.030	-0.021	38.096	-0.248	-0.248	0.000	0.000	0.000	0.000
117	L	118	ALA	0	0.042	0.033	38.533	0.215	0.215	0.000	0.000	0.000	0.000
118	L	119	PRO	0	-0.021	0.008	38.270	-0.067	-0.067	0.000	0.000	0.000	0.000
119	L	120	THR	0	0.014	0.006	40.287	-0.236	-0.236	0.000	0.000	0.000	0.000
120	L	121	VAL	0	-0.024	-0.021	40.803	0.115	0.115	0.000	0.000	0.000	0.000
121	L	122	SER	0	-0.036	-0.019	43.150	-0.219	-0.219	0.000	0.000	0.000	0.000
122	L	123	ILE	0	-0.009	-0.004	43.458	0.199	0.199	0.000	0.000	0.000	0.000
123	L	124	PHE	0	-0.019	-0.015	44.626	-0.186	-0.186	0.000	0.000	0.000	0.000
124	L	125	PRO	0	0.036	0.020	45.519	0.155	0.155	0.000	0.000	0.000	0.000
125	L	126	PRO	0	-0.013	0.001	45.727	0.012	0.012	0.000	0.000	0.000	0.000
126	L	127	SER	0	-0.010	0.000	47.444	-0.102	-0.102	0.000	0.000	0.000	0.000
127	L	128	SER	0	0.047	-0.001	49.767	0.011	0.011	0.000	0.000	0.000	0.000
128	L	129	GLU	-1	-0.850	-0.903	50.035	6.234	6.234	0.000	0.000	0.000	0.000
129	L	130	GLN	0	0.043	0.014	42.564	-0.036	-0.036	0.000	0.000	0.000	0.000
130	L	131	LEU	0	0.044	0.031	47.981	0.052	0.052	0.000	0.000	0.000	0.000
131	L	132	THR	0	-0.080	-0.040	49.890	-0.045	-0.045	0.000	0.000	0.000	0.000
132	L	133	SER	0	-0.094	-0.047	47.341	-0.001	-0.001	0.000	0.000	0.000	0.000
133	L	134	GLY	0	0.010	-0.002	47.518	0.102	0.102	0.000	0.000	0.000	0.000
134	L	135	GLY	0	-0.035	-0.017	44.375	0.140	0.140	0.000	0.000	0.000	0.000
135	L	136	ALA	0	-0.006	-0.014	43.733	-0.179	-0.179	0.000	0.000	0.000	0.000
136	L	137	SER	0	-0.035	-0.010	40.215	0.157	0.157	0.000	0.000	0.000	0.000
137	L	138	VAL	0	-0.011	0.011	41.768	-0.178	-0.178	0.000	0.000	0.000	0.000
138	L	139	VAL	0	0.002	0.009	39.771	0.251	0.251	0.000	0.000	0.000	0.000
139	L	140	CYS	0	-0.050	-0.014	39.325	0.018	0.018	0.000	0.000	0.000	0.000
140	L	141	PHE	0	0.001	0.005	39.036	0.283	0.283	0.000	0.000	0.000	0.000
141	L	142	LEU	0	-0.003	-0.014	36.147	-0.194	-0.194	0.000	0.000	0.000	0.000
142	L	143	ASN	0	0.032	-0.004	37.638	0.415	0.415	0.000	0.000	0.000	0.000
143	L	144	ASN	0	-0.002	-0.009	38.757	-0.186	-0.186	0.000	0.000	0.000	0.000
144	L	145	PHE	0	-0.024	-0.004	32.725	-0.172	-0.172	0.000	0.000	0.000	0.000
145	L	146	TYR	0	0.017	-0.023	31.210	0.135	0.135	0.000	0.000	0.000	0.000
146	L	147	PRO	0	-0.019	-0.013	30.783	-0.256	-0.256	0.000	0.000	0.000	0.000
147	L	148	LYS	1	0.919	0.931	25.929	-11.518	-11.518	0.000	0.000	0.000	0.000
148	L	149	ASP	-1	-0.964	-0.954	26.531	11.350	11.350	0.000	0.000	0.000	0.000
149	L	150	ILE	0	-0.020	-0.015	29.578	-0.394	-0.394	0.000	0.000	0.000	0.000
150	L	151	ASN	0	-0.048	-0.011	29.809	0.492	0.492	0.000	0.000	0.000	0.000
151	L	152	VAL	0	0.028	0.008	32.525	-0.306	-0.306	0.000	0.000	0.000	0.000
152	L	153	LYS	1	0.814	0.905	34.035	-8.429	-8.429	0.000	0.000	0.000	0.000
153	L	154	TRP	0	0.035	0.006	36.364	-0.347	-0.347	0.000	0.000	0.000	0.000
154	L	155	LYS	1	0.875	0.940	38.977	-7.476	-7.476	0.000	0.000	0.000	0.000
155	L	156	ILE	0	-0.002	-0.006	41.850	-0.084	-0.084	0.000	0.000	0.000	0.000
156	L	157	ASP	-1	-0.768	-0.882	44.518	6.575	6.575	0.000	0.000	0.000	0.000
157	L	158	GLY	0	0.000	-0.014	45.842	-0.101	-0.101	0.000	0.000	0.000	0.000
158	L	159	SER	0	-0.064	-0.026	41.282	0.080	0.080	0.000	0.000	0.000	0.000
159	L	160	GLU	-1	-0.851	-0.910	35.079	8.736	8.736	0.000	0.000	0.000	0.000
160	L	161	ARG	1	0.856	0.924	37.604	-8.060	-8.060	0.000	0.000	0.000	0.000
161	L	162	GLN	0	0.041	0.018	31.892	-0.023	-0.023	0.000	0.000	0.000	0.000
162	L	163	ASN	0	-0.010	-0.007	33.282	0.300	0.300	0.000	0.000	0.000	0.000
163	L	164	GLY	0	0.059	0.022	33.766	-0.281	-0.281	0.000	0.000	0.000	0.000
164	L	165	VAL	0	-0.023	0.010	33.336	-0.217	-0.217	0.000	0.000	0.000	0.000
165	L	166	LEU	0	0.004	0.003	30.253	0.376	0.376	0.000	0.000	0.000	0.000
166	L	167	ASN	0	0.018	0.014	30.191	-0.640	-0.640	0.000	0.000	0.000	0.000
167	L	168	SER	0	-0.005	0.011	30.032	0.448	0.448	0.000	0.000	0.000	0.000
168	L	169	TRP	0	0.038	0.005	27.433	-0.225	-0.225	0.000	0.000	0.000	0.000
169	L	170	THR	0	0.005	0.009	30.506	0.127	0.127	0.000	0.000	0.000	0.000
170	L	171	ASP	-1	-0.843	-0.932	27.988	11.372	11.372	0.000	0.000	0.000	0.000
171	L	172	GLN	0	-0.081	-0.036	30.191	-0.121	-0.121	0.000	0.000	0.000	0.000
172	L	173	ASP	-1	-0.806	-0.906	32.134	8.151	8.151	0.000	0.000	0.000	0.000
173	L	174	SER	0	-0.053	-0.029	35.672	-0.086	-0.086	0.000	0.000	0.000	0.000
174	L	175	LYS	1	0.872	0.932	36.516	-7.466	-7.466	0.000	0.000	0.000	0.000
175	L	176	ASP	-1	-0.779	-0.866	38.990	7.846	7.846	0.000	0.000	0.000	0.000
176	L	177	SER	0	0.000	0.004	35.244	0.037	0.037	0.000	0.000	0.000	0.000
177	L	178	THR	0	-0.107	-0.067	34.982	0.231	0.231	0.000	0.000	0.000	0.000
178	L	179	TYR	0	-0.018	-0.030	29.061	0.278	0.278	0.000	0.000	0.000	0.000
179	L	180	SER	0	0.048	0.028	34.330	-0.382	-0.382	0.000	0.000	0.000	0.000
180	L	181	MET	0	-0.060	-0.012	31.485	0.314	0.314	0.000	0.000	0.000	0.000
181	L	182	SER	0	-0.013	0.007	34.570	-0.303	-0.303	0.000	0.000	0.000	0.000
182	L	183	SER	0	-0.001	-0.015	34.444	0.262	0.262	0.000	0.000	0.000	0.000
183	L	184	THR	0	0.023	0.002	35.637	-0.386	-0.386	0.000	0.000	0.000	0.000
184	L	185	LEU	0	-0.005	0.009	36.271	0.257	0.257	0.000	0.000	0.000	0.000
185	L	186	THR	0	-0.015	-0.024	37.567	-0.278	-0.278	0.000	0.000	0.000	0.000
186	L	187	LEU	0	-0.061	-0.029	39.019	0.135	0.135	0.000	0.000	0.000	0.000
187	L	188	THR	0	0.065	0.022	41.783	-0.052	-0.052	0.000	0.000	0.000	0.000
188	L	189	LYS	1	0.889	0.928	44.232	-6.158	-6.158	0.000	0.000	0.000	0.000
189	L	190	ASP	-1	-0.901	-0.949	47.714	6.435	6.435	0.000	0.000	0.000	0.000
190	L	191	GLU	-1	-0.869	-0.922	42.859	7.248	7.248	0.000	0.000	0.000	0.000
191	L	192	TYR	0	0.056	0.018	45.958	-0.048	-0.048	0.000	0.000	0.000	0.000
192	L	193	GLU	-1	-0.789	-0.895	47.265	6.050	6.050	0.000	0.000	0.000	0.000
193	L	194	ARG	1	0.853	0.938	45.583	-6.914	-6.914	0.000	0.000	0.000	0.000
194	L	195	HIS	1	0.769	0.890	45.707	-6.891	-6.891	0.000	0.000	0.000	0.000
195	L	196	ASN	0	-0.005	-0.014	49.812	-0.073	-0.073	0.000	0.000	0.000	0.000
196	L	197	SER	0	0.020	0.047	48.710	0.009	0.009	0.000	0.000	0.000	0.000
197	L	198	TYR	0	-0.030	-0.010	44.310	0.250	0.250	0.000	0.000	0.000	0.000
198	L	199	THR	0	0.008	-0.004	43.383	-0.154	-0.154	0.000	0.000	0.000	0.000
199	L	201	GLU	-1	-0.868	-0.959	39.323	7.484	7.484	0.000	0.000	0.000	0.000
200	L	202	ALA	0	0.013	0.011	37.262	0.269	0.269	0.000	0.000	0.000	0.000
201	L	203	THR	0	-0.003	-0.003	35.010	-0.246	-0.246	0.000	0.000	0.000	0.000
202	L	204	HIS	0	0.047	0.014	34.193	0.074	0.074	0.000	0.000	0.000	0.000
203	L	205	LYS	1	0.868	0.907	33.346	-9.036	-9.036	0.000	0.000	0.000	0.000
204	L	206	THR	0	-0.035	-0.037	35.742	-0.175	-0.175	0.000	0.000	0.000	0.000
205	L	207	SER	0	-0.048	-0.032	39.062	-0.308	-0.308	0.000	0.000	0.000	0.000
206	L	208	THR	0	0.004	0.003	39.435	0.154	0.154	0.000	0.000	0.000	0.000
207	L	209	SER	0	0.008	0.013	40.729	0.025	0.025	0.000	0.000	0.000	0.000
208	L	210	PRO	0	-0.004	0.012	39.759	0.009	0.009	0.000	0.000	0.000	0.000
209	L	211	ILE	0	-0.001	0.009	41.128	-0.222	-0.222	0.000	0.000	0.000	0.000
210	L	212	VAL	0	0.012	0.001	42.158	0.161	0.161	0.000	0.000	0.000	0.000
211	L	213	LYS	1	0.882	0.949	44.238	-6.860	-6.860	0.000	0.000	0.000	0.000
212	L	214	SER	0	0.018	-0.009	45.174	0.102	0.102	0.000	0.000	0.000	0.000
213	L	215	PHE	0	0.009	0.005	46.395	-0.085	-0.085	0.000	0.000	0.000	0.000
214	L	216	ASN	0	0.004	-0.019	49.883	0.222	0.222	0.000	0.000	0.000	0.000
215	L	217	ARG	1	0.836	0.920	50.786	-6.131	-6.131	0.000	0.000	0.000	0.000
216	L	218	ASN	0	-0.048	-0.022	52.746	-0.047	-0.047	0.000	0.000	0.000	0.000
217	L	219	GLU	-1	-0.846	-0.904	55.491	5.606	5.606	0.000	0.000	0.000	0.000

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