FMO DATABASE

FMODB ID: 224JR

Calculation Name: 7E5X-D-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7E5X

Chain ID: D

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2022-12-13

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 main protease and ligand complexes, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHLSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Waters within average of the temperature factors of receptor.
Procedure	Auto-FMO protocol ver. 1.20200406

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	325
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4348740.112578
FMO2-HF: Nuclear repulsion	4225230.302326
FMO2-HF: Total energy	-123509.810251
FMO2-MP2: Total energy	-123857.352268

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(D:1:SER)

Summations of interaction energy for fragment #1(D:1:SER)

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.
-6.83	-2.227	0.592	-2.514	-2.681	-0.007

Interaction energy analysis for fragmet #1(D:1:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : 0.006

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	D	3	PHE	0	0.005	-0.004	3.854	-2.803	-0.651	-0.010	-1.184	-0.958	0.006
4	D	4	ARG	1	0.913	0.947	6.630	1.316	1.316	0.000	0.000	0.000	0.000
5	D	5	LYS	1	0.819	0.896	9.793	0.364	0.364	0.000	0.000	0.000	0.000
6	D	6	MET	0	-0.013	0.003	8.383	0.054	0.054	0.000	0.000	0.000	0.000
7	D	7	ALA	0	0.003	0.005	13.161	0.085	0.085	0.000	0.000	0.000	0.000
8	D	8	PHE	0	-0.016	-0.013	15.463	-0.098	-0.098	0.000	0.000	0.000	0.000
9	D	9	PRO	0	0.007	-0.006	16.019	0.028	0.028	0.000	0.000	0.000	0.000
10	D	10	SER	0	0.004	-0.028	18.490	0.018	0.018	0.000	0.000	0.000	0.000
11	D	11	GLY	0	0.045	0.037	21.845	0.033	0.033	0.000	0.000	0.000	0.000
12	D	12	LYS	1	0.800	0.878	22.806	0.360	0.360	0.000	0.000	0.000	0.000
13	D	13	VAL	0	0.021	0.014	24.837	0.025	0.025	0.000	0.000	0.000	0.000
14	D	14	GLU	-1	-0.842	-0.910	23.641	-0.329	-0.329	0.000	0.000	0.000	0.000
15	D	15	GLY	0	-0.059	-0.024	27.836	0.019	0.019	0.000	0.000	0.000	0.000
16	D	16	CYS	0	-0.034	-0.004	29.876	0.017	0.017	0.000	0.000	0.000	0.000
17	D	17	MET	0	-0.039	-0.005	29.995	0.009	0.009	0.000	0.000	0.000	0.000
18	D	18	VAL	0	-0.015	-0.004	32.864	0.005	0.005	0.000	0.000	0.000	0.000
19	D	19	GLN	0	0.024	0.012	36.607	-0.005	-0.005	0.000	0.000	0.000	0.000
20	D	20	VAL	0	-0.035	-0.016	39.044	0.004	0.004	0.000	0.000	0.000	0.000
21	D	21	THR	0	0.047	0.010	41.860	-0.002	-0.002	0.000	0.000	0.000	0.000
22	D	22	CYS	0	-0.077	-0.033	44.992	0.004	0.004	0.000	0.000	0.000	0.000
23	D	23	GLY	0	0.023	0.018	47.975	0.001	0.001	0.000	0.000	0.000	0.000
24	D	24	THR	0	-0.045	-0.039	49.045	-0.002	-0.002	0.000	0.000	0.000	0.000
25	D	25	THR	0	-0.020	0.009	43.996	-0.001	-0.001	0.000	0.000	0.000	0.000
26	D	26	THR	0	-0.037	-0.025	41.822	-0.001	-0.001	0.000	0.000	0.000	0.000
27	D	27	LEU	0	-0.020	0.004	38.486	-0.001	-0.001	0.000	0.000	0.000	0.000
28	D	28	ASN	0	-0.030	-0.031	34.376	-0.001	-0.001	0.000	0.000	0.000	0.000
29	D	29	GLY	0	0.012	-0.002	36.427	0.005	0.005	0.000	0.000	0.000	0.000
30	D	30	LEU	0	-0.018	-0.001	30.872	-0.008	-0.008	0.000	0.000	0.000	0.000
31	D	31	TRP	0	-0.022	-0.013	34.577	0.008	0.008	0.000	0.000	0.000	0.000
32	D	32	LEU	0	0.014	0.007	31.558	-0.011	-0.011	0.000	0.000	0.000	0.000
33	D	33	ASP	-1	-0.754	-0.860	35.585	-0.145	-0.145	0.000	0.000	0.000	0.000
34	D	34	ASP	-1	-0.827	-0.890	38.067	-0.115	-0.115	0.000	0.000	0.000	0.000
35	D	35	VAL	0	-0.035	-0.019	39.667	0.008	0.008	0.000	0.000	0.000	0.000
36	D	36	VAL	0	0.009	-0.002	38.508	-0.009	-0.009	0.000	0.000	0.000	0.000
37	D	37	TYR	0	0.013	0.009	36.497	0.010	0.010	0.000	0.000	0.000	0.000
38	D	38	CYS	0	0.025	0.003	37.381	-0.006	-0.006	0.000	0.000	0.000	0.000
39	D	39	PRO	0	0.059	0.033	37.431	0.005	0.005	0.000	0.000	0.000	0.000
40	D	40	ARG	1	0.804	0.872	40.022	0.097	0.097	0.000	0.000	0.000	0.000
41	D	41	HIS	0	-0.025	-0.033	39.507	0.007	0.007	0.000	0.000	0.000	0.000
42	D	42	VAL	0	0.041	0.023	42.728	0.003	0.003	0.000	0.000	0.000	0.000
43	D	43	ILE	0	-0.086	-0.049	44.415	0.004	0.004	0.000	0.000	0.000	0.000
44	D	44	CYS	0	-0.051	-0.016	46.765	0.005	0.005	0.000	0.000	0.000	0.000
45	D	45	THR	0	0.028	0.009	47.516	-0.003	-0.003	0.000	0.000	0.000	0.000
46	D	46	SER	0	0.030	0.005	47.643	0.000	0.000	0.000	0.000	0.000	0.000
47	D	47	GLU	-1	-0.956	-0.953	48.670	-0.061	-0.061	0.000	0.000	0.000	0.000
48	D	48	ASP	-1	-0.956	-0.968	51.395	-0.066	-0.066	0.000	0.000	0.000	0.000
49	D	49	MET	0	0.068	0.021	43.866	-0.003	-0.003	0.000	0.000	0.000	0.000
50	D	50	LEU	0	-0.022	0.018	47.928	-0.002	-0.002	0.000	0.000	0.000	0.000
51	D	51	ASN	0	0.002	-0.026	49.602	-0.003	-0.003	0.000	0.000	0.000	0.000
52	D	52	PRO	0	0.063	0.052	48.715	0.003	0.003	0.000	0.000	0.000	0.000
53	D	53	ASN	0	-0.015	-0.004	51.049	-0.003	-0.003	0.000	0.000	0.000	0.000
54	D	54	TYR	0	0.066	-0.014	45.565	0.000	0.000	0.000	0.000	0.000	0.000
55	D	55	GLU	-1	-0.856	-0.899	50.599	-0.071	-0.071	0.000	0.000	0.000	0.000
56	D	56	ASP	-1	-0.868	-0.927	52.914	-0.060	-0.060	0.000	0.000	0.000	0.000
57	D	57	LEU	0	0.032	0.005	51.264	0.000	0.000	0.000	0.000	0.000	0.000
58	D	58	LEU	0	-0.030	-0.015	48.714	-0.001	-0.001	0.000	0.000	0.000	0.000
59	D	59	ILE	0	-0.038	-0.017	52.201	0.000	0.000	0.000	0.000	0.000	0.000
60	D	60	ARG	1	0.824	0.908	55.604	0.059	0.059	0.000	0.000	0.000	0.000
61	D	61	LYS	1	0.875	0.974	50.543	0.079	0.079	0.000	0.000	0.000	0.000
62	D	62	SER	0	0.018	-0.005	54.261	-0.001	-0.001	0.000	0.000	0.000	0.000
63	D	63	ASN	0	0.016	-0.002	50.906	-0.003	-0.003	0.000	0.000	0.000	0.000
64	D	64	HIS	0	0.045	0.011	50.539	-0.004	-0.004	0.000	0.000	0.000	0.000
65	D	65	ASN	0	-0.027	0.000	51.984	0.001	0.001	0.000	0.000	0.000	0.000
66	D	66	PHE	0	0.013	0.005	46.486	-0.001	-0.001	0.000	0.000	0.000	0.000
67	D	67	LEU	0	-0.008	0.012	45.601	0.001	0.001	0.000	0.000	0.000	0.000
68	D	68	VAL	0	0.042	0.015	41.093	-0.003	-0.003	0.000	0.000	0.000	0.000
69	D	69	GLN	0	-0.011	-0.003	41.367	0.004	0.004	0.000	0.000	0.000	0.000
70	D	70	ALA	0	0.059	0.033	37.751	-0.007	-0.007	0.000	0.000	0.000	0.000
71	D	71	GLY	0	0.018	0.010	37.695	0.000	0.000	0.000	0.000	0.000	0.000
72	D	72	ASN	0	-0.012	-0.022	38.169	0.002	0.002	0.000	0.000	0.000	0.000
73	D	73	VAL	0	-0.029	0.008	40.549	0.007	0.007	0.000	0.000	0.000	0.000
74	D	74	GLN	0	0.011	-0.001	42.411	-0.003	-0.003	0.000	0.000	0.000	0.000
75	D	75	LEU	0	0.003	0.001	40.093	0.001	0.001	0.000	0.000	0.000	0.000
76	D	76	ARG	1	0.879	0.930	44.609	0.087	0.087	0.000	0.000	0.000	0.000
77	D	77	VAL	0	0.032	0.023	45.746	-0.003	-0.003	0.000	0.000	0.000	0.000
78	D	78	ILE	0	-0.028	-0.024	47.992	0.005	0.005	0.000	0.000	0.000	0.000
79	D	79	GLY	0	0.013	0.005	49.099	0.003	0.003	0.000	0.000	0.000	0.000
80	D	80	HIS	1	0.846	0.944	47.439	0.077	0.077	0.000	0.000	0.000	0.000
81	D	81	SER	0	-0.006	0.006	46.320	0.003	0.003	0.000	0.000	0.000	0.000
82	D	82	MET	0	0.009	0.012	45.537	-0.003	-0.003	0.000	0.000	0.000	0.000
83	D	83	GLN	0	0.006	0.016	40.662	0.004	0.004	0.000	0.000	0.000	0.000
84	D	84	ASN	0	-0.002	0.005	41.322	0.000	0.000	0.000	0.000	0.000	0.000
85	D	85	CYS	0	-0.043	-0.029	40.543	0.004	0.004	0.000	0.000	0.000	0.000
86	D	86	VAL	0	-0.019	0.001	37.625	-0.003	-0.003	0.000	0.000	0.000	0.000
87	D	87	LEU	0	-0.057	-0.032	41.034	0.007	0.007	0.000	0.000	0.000	0.000
88	D	88	LYS	1	0.912	0.960	41.019	0.106	0.106	0.000	0.000	0.000	0.000
89	D	89	LEU	0	-0.026	-0.028	42.523	0.008	0.008	0.000	0.000	0.000	0.000
90	D	90	LYS	1	0.840	0.918	43.089	0.101	0.101	0.000	0.000	0.000	0.000
91	D	91	VAL	0	0.023	0.000	41.877	0.004	0.004	0.000	0.000	0.000	0.000
92	D	92	ASP	-1	-0.884	-0.931	45.155	-0.098	-0.098	0.000	0.000	0.000	0.000
93	D	93	THR	0	-0.033	-0.016	41.369	0.002	0.002	0.000	0.000	0.000	0.000
94	D	94	ALA	0	0.020	0.000	39.489	-0.003	-0.003	0.000	0.000	0.000	0.000
95	D	95	ASN	0	-0.011	-0.020	33.278	0.003	0.003	0.000	0.000	0.000	0.000
96	D	96	PRO	0	0.008	0.003	35.969	-0.005	-0.005	0.000	0.000	0.000	0.000
97	D	97	LYS	1	0.854	0.934	30.895	0.194	0.194	0.000	0.000	0.000	0.000
98	D	98	THR	0	-0.023	-0.019	30.940	-0.014	-0.014	0.000	0.000	0.000	0.000
99	D	99	PRO	0	-0.024	0.007	27.668	0.000	0.000	0.000	0.000	0.000	0.000
100	D	100	LYS	1	0.861	0.908	27.913	0.227	0.227	0.000	0.000	0.000	0.000
101	D	101	TYR	0	-0.063	-0.037	28.097	-0.022	-0.022	0.000	0.000	0.000	0.000
102	D	102	LYS	1	0.948	0.966	26.959	0.249	0.249	0.000	0.000	0.000	0.000
103	D	103	PHE	0	0.004	0.005	30.218	-0.012	-0.012	0.000	0.000	0.000	0.000
104	D	104	VAL	0	-0.014	-0.013	27.295	0.005	0.005	0.000	0.000	0.000	0.000
105	D	105	ARG	1	0.816	0.882	30.720	0.136	0.136	0.000	0.000	0.000	0.000
106	D	106	ILE	0	-0.044	-0.015	25.625	0.000	0.000	0.000	0.000	0.000	0.000
107	D	107	GLN	0	0.043	0.014	27.039	0.018	0.018	0.000	0.000	0.000	0.000
108	D	108	PRO	0	0.010	-0.012	26.850	-0.017	-0.017	0.000	0.000	0.000	0.000
109	D	109	GLY	0	0.023	0.019	24.119	0.005	0.005	0.000	0.000	0.000	0.000
110	D	110	GLN	0	0.012	0.015	22.110	-0.025	-0.025	0.000	0.000	0.000	0.000
111	D	111	THR	0	-0.049	-0.046	17.990	0.028	0.028	0.000	0.000	0.000	0.000
112	D	112	PHE	0	-0.016	0.006	20.948	0.007	0.007	0.000	0.000	0.000	0.000
113	D	113	SER	0	0.012	0.001	19.181	-0.032	-0.032	0.000	0.000	0.000	0.000
114	D	114	VAL	0	0.011	0.014	21.437	0.030	0.030	0.000	0.000	0.000	0.000
115	D	115	LEU	0	0.001	-0.004	23.752	-0.028	-0.028	0.000	0.000	0.000	0.000
116	D	116	ALA	0	0.030	0.028	25.799	0.026	0.026	0.000	0.000	0.000	0.000
117	D	117	CYS	0	-0.049	-0.009	28.187	-0.014	-0.014	0.000	0.000	0.000	0.000
118	D	118	TYR	0	0.053	0.025	30.297	0.012	0.012	0.000	0.000	0.000	0.000
119	D	119	ASN	0	-0.045	-0.020	34.278	-0.004	-0.004	0.000	0.000	0.000	0.000
120	D	120	GLY	0	0.028	0.017	35.014	0.004	0.004	0.000	0.000	0.000	0.000
121	D	121	SER	0	-0.029	-0.010	31.688	-0.006	-0.006	0.000	0.000	0.000	0.000
122	D	122	PRO	0	-0.023	-0.034	27.339	0.001	0.001	0.000	0.000	0.000	0.000
123	D	123	SER	0	-0.086	-0.037	27.965	0.004	0.004	0.000	0.000	0.000	0.000
124	D	124	GLY	0	0.035	0.007	23.959	-0.008	-0.008	0.000	0.000	0.000	0.000
125	D	125	VAL	0	-0.015	-0.004	19.366	0.015	0.015	0.000	0.000	0.000	0.000
126	D	126	TYR	0	0.003	0.009	19.533	-0.026	-0.026	0.000	0.000	0.000	0.000
127	D	127	GLN	0	0.043	0.029	16.329	0.025	0.025	0.000	0.000	0.000	0.000
128	D	128	CYS	0	-0.029	-0.013	19.033	0.033	0.033	0.000	0.000	0.000	0.000
129	D	129	ALA	0	0.058	0.029	21.059	-0.024	-0.024	0.000	0.000	0.000	0.000
130	D	130	MET	0	-0.037	0.003	22.723	0.023	0.023	0.000	0.000	0.000	0.000
131	D	131	ARG	1	0.768	0.853	22.980	0.190	0.190	0.000	0.000	0.000	0.000
132	D	132	PRO	0	0.054	0.030	26.994	0.002	0.002	0.000	0.000	0.000	0.000
133	D	133	ASN	0	-0.104	-0.038	29.679	-0.003	-0.003	0.000	0.000	0.000	0.000
134	D	134	PHE	0	-0.002	-0.015	31.156	0.005	0.005	0.000	0.000	0.000	0.000
135	D	135	THR	0	-0.042	-0.018	30.844	0.001	0.001	0.000	0.000	0.000	0.000
136	D	136	ILE	0	0.025	0.015	26.571	-0.012	-0.012	0.000	0.000	0.000	0.000
137	D	137	LYS	1	0.883	0.921	25.451	0.172	0.172	0.000	0.000	0.000	0.000
138	D	138	GLY	0	0.023	0.010	25.353	-0.021	-0.021	0.000	0.000	0.000	0.000
139	D	139	SER	0	-0.056	-0.026	26.283	0.018	0.018	0.000	0.000	0.000	0.000
140	D	140	PHE	0	-0.020	-0.023	27.999	-0.018	-0.018	0.000	0.000	0.000	0.000
141	D	141	LEU	0	0.080	0.054	31.257	0.011	0.011	0.000	0.000	0.000	0.000
142	D	142	ASN	0	0.058	0.015	34.284	-0.006	-0.006	0.000	0.000	0.000	0.000
143	D	143	GLY	0	0.047	0.020	37.028	-0.002	-0.002	0.000	0.000	0.000	0.000
144	D	144	SER	0	-0.008	0.005	32.357	-0.005	-0.005	0.000	0.000	0.000	0.000
145	D	145	CYS	0	-0.017	0.003	33.583	-0.009	-0.009	0.000	0.000	0.000	0.000
146	D	146	GLY	0	0.058	0.018	35.138	0.002	0.002	0.000	0.000	0.000	0.000
147	D	147	SER	0	-0.033	-0.014	29.668	-0.010	-0.010	0.000	0.000	0.000	0.000
148	D	148	VAL	0	-0.014	-0.007	28.111	0.008	0.008	0.000	0.000	0.000	0.000
149	D	149	GLY	0	-0.012	-0.020	25.811	-0.018	-0.018	0.000	0.000	0.000	0.000
150	D	150	PHE	0	-0.031	-0.031	21.523	0.021	0.021	0.000	0.000	0.000	0.000
151	D	151	ASN	0	0.005	-0.010	20.547	-0.062	-0.062	0.000	0.000	0.000	0.000
152	D	152	ILE	0	-0.037	-0.017	19.738	0.034	0.034	0.000	0.000	0.000	0.000
153	D	153	ASP	-1	-0.858	-0.930	19.840	-0.394	-0.394	0.000	0.000	0.000	0.000
154	D	154	TYR	0	-0.002	0.003	20.424	0.035	0.035	0.000	0.000	0.000	0.000
155	D	155	ASP	-1	-0.813	-0.889	21.334	-0.278	-0.278	0.000	0.000	0.000	0.000
156	D	156	CYS	0	-0.053	-0.018	24.108	0.021	0.021	0.000	0.000	0.000	0.000
157	D	157	VAL	0	0.000	0.004	24.336	-0.021	-0.021	0.000	0.000	0.000	0.000
158	D	158	SER	0	-0.040	-0.020	25.091	0.035	0.035	0.000	0.000	0.000	0.000
159	D	159	PHE	0	0.052	0.013	26.220	-0.019	-0.019	0.000	0.000	0.000	0.000
160	D	160	CYS	0	0.013	0.007	26.338	0.007	0.007	0.000	0.000	0.000	0.000
161	D	161	TYR	0	-0.020	0.011	28.263	0.012	0.012	0.000	0.000	0.000	0.000
162	D	162	MET	0	0.028	0.039	30.101	-0.004	-0.004	0.000	0.000	0.000	0.000
163	D	163	HIS	0	0.002	0.003	31.468	0.004	0.004	0.000	0.000	0.000	0.000
164	D	164	HIS	0	-0.037	-0.024	33.228	0.011	0.011	0.000	0.000	0.000	0.000
165	D	165	MET	0	-0.005	0.006	35.930	0.008	0.008	0.000	0.000	0.000	0.000
166	D	166	GLU	-1	-0.843	-0.916	34.826	-0.135	-0.135	0.000	0.000	0.000	0.000
167	D	167	LEU	0	-0.032	-0.014	35.587	0.009	0.009	0.000	0.000	0.000	0.000
168	D	168	PRO	0	0.023	-0.010	37.322	-0.002	-0.002	0.000	0.000	0.000	0.000
169	D	169	THR	0	-0.041	-0.015	33.809	0.002	0.002	0.000	0.000	0.000	0.000
170	D	170	GLY	0	0.051	0.041	33.890	0.000	0.000	0.000	0.000	0.000	0.000
171	D	171	VAL	0	-0.073	-0.028	30.522	-0.011	-0.011	0.000	0.000	0.000	0.000
172	D	172	HIS	0	-0.030	-0.009	30.095	0.007	0.007	0.000	0.000	0.000	0.000
173	D	173	ALA	0	0.047	0.017	32.111	-0.004	-0.004	0.000	0.000	0.000	0.000
174	D	174	GLY	0	0.063	0.012	33.658	0.000	0.000	0.000	0.000	0.000	0.000
175	D	175	THR	0	-0.043	-0.006	34.435	0.005	0.005	0.000	0.000	0.000	0.000
176	D	176	ASP	-1	-0.707	-0.845	32.650	-0.158	-0.158	0.000	0.000	0.000	0.000
177	D	177	LEU	0	-0.022	-0.021	31.545	0.007	0.007	0.000	0.000	0.000	0.000
178	D	178	GLU	-1	-0.841	-0.881	34.957	-0.125	-0.125	0.000	0.000	0.000	0.000
179	D	179	GLY	0	-0.010	0.004	37.367	0.009	0.009	0.000	0.000	0.000	0.000
180	D	180	ASN	0	-0.013	-0.015	37.719	0.013	0.013	0.000	0.000	0.000	0.000
181	D	181	PHE	0	0.060	0.011	36.484	-0.010	-0.010	0.000	0.000	0.000	0.000
182	D	182	TYR	0	-0.055	-0.014	30.537	0.003	0.003	0.000	0.000	0.000	0.000
183	D	183	GLY	0	0.051	0.017	34.576	0.000	0.000	0.000	0.000	0.000	0.000
184	D	184	PRO	0	-0.080	-0.039	36.500	0.001	0.001	0.000	0.000	0.000	0.000
185	D	185	PHE	0	-0.010	-0.002	35.004	0.005	0.005	0.000	0.000	0.000	0.000
186	D	186	VAL	0	0.014	0.002	40.225	0.000	0.000	0.000	0.000	0.000	0.000
187	D	187	ASP	-1	-0.727	-0.832	41.644	-0.100	-0.100	0.000	0.000	0.000	0.000
188	D	188	ARG	1	0.896	0.941	43.014	0.075	0.075	0.000	0.000	0.000	0.000
189	D	189	GLN	0	0.014	0.015	43.865	-0.005	-0.005	0.000	0.000	0.000	0.000
190	D	190	THR	0	-0.030	-0.024	45.233	0.005	0.005	0.000	0.000	0.000	0.000
191	D	191	ALA	0	-0.002	-0.005	44.785	-0.003	-0.003	0.000	0.000	0.000	0.000
192	D	192	GLN	0	0.036	0.028	41.018	0.002	0.002	0.000	0.000	0.000	0.000
193	D	193	ALA	0	0.015	-0.010	39.161	-0.002	-0.002	0.000	0.000	0.000	0.000
194	D	194	ALA	0	0.038	0.025	35.919	0.003	0.003	0.000	0.000	0.000	0.000
195	D	195	GLY	0	0.014	0.020	34.949	-0.007	-0.007	0.000	0.000	0.000	0.000
196	D	196	THR	0	-0.035	-0.022	34.305	0.007	0.007	0.000	0.000	0.000	0.000
197	D	197	ASP	-1	-0.847	-0.913	28.734	-0.142	-0.142	0.000	0.000	0.000	0.000
198	D	198	THR	0	-0.014	-0.024	29.046	0.007	0.007	0.000	0.000	0.000	0.000
199	D	199	THR	0	-0.006	-0.007	22.935	-0.016	-0.016	0.000	0.000	0.000	0.000
200	D	200	ILE	0	-0.016	0.000	22.301	0.013	0.013	0.000	0.000	0.000	0.000
201	D	201	THR	0	0.034	-0.020	21.777	-0.019	-0.019	0.000	0.000	0.000	0.000
202	D	202	VAL	0	0.024	0.011	20.602	-0.001	-0.001	0.000	0.000	0.000	0.000
203	D	203	ASN	0	-0.038	-0.036	18.227	-0.013	-0.013	0.000	0.000	0.000	0.000
204	D	204	VAL	0	0.001	0.010	16.935	-0.031	-0.031	0.000	0.000	0.000	0.000
205	D	205	LEU	0	-0.031	-0.023	16.720	0.001	0.001	0.000	0.000	0.000	0.000
206	D	206	ALA	0	0.025	0.016	14.857	0.012	0.012	0.000	0.000	0.000	0.000
207	D	207	TRP	0	0.029	0.017	12.484	-0.022	-0.022	0.000	0.000	0.000	0.000
208	D	208	LEU	0	0.011	0.006	11.774	-0.016	-0.016	0.000	0.000	0.000	0.000
209	D	209	TYR	0	0.000	-0.016	11.999	0.055	0.055	0.000	0.000	0.000	0.000
210	D	210	ALA	0	0.038	0.017	8.509	0.029	0.029	0.000	0.000	0.000	0.000
211	D	211	ALA	0	0.017	-0.006	7.478	-0.074	-0.074	0.000	0.000	0.000	0.000
212	D	212	VAL	0	-0.044	-0.014	7.848	0.219	0.219	0.000	0.000	0.000	0.000
213	D	213	ILE	0	-0.027	-0.017	5.397	0.264	0.264	0.000	0.000	0.000	0.000
214	D	214	ASN	0	-0.045	-0.031	2.879	-3.634	-1.300	0.602	-1.281	-1.655	-0.013
215	D	215	GLY	0	0.009	0.019	4.090	0.911	1.028	0.000	-0.049	-0.068	0.000
216	D	216	ASP	-1	-0.807	-0.898	6.723	0.563	0.563	0.000	0.000	0.000	0.000
217	D	217	ARG	1	0.891	0.929	9.334	-0.645	-0.645	0.000	0.000	0.000	0.000
218	D	218	TRP	0	-0.056	-0.034	12.575	-0.045	-0.045	0.000	0.000	0.000	0.000
219	D	219	PHE	0	0.025	0.012	11.910	-0.025	-0.025	0.000	0.000	0.000	0.000
220	D	220	LEU	0	-0.023	0.002	15.346	-0.029	-0.029	0.000	0.000	0.000	0.000
221	D	221	ASN	0	-0.039	-0.017	17.512	0.002	0.002	0.000	0.000	0.000	0.000
222	D	222	ARG	1	0.935	0.955	17.168	-0.270	-0.270	0.000	0.000	0.000	0.000
223	D	223	PHE	0	0.011	0.021	22.825	-0.005	-0.005	0.000	0.000	0.000	0.000
224	D	224	THR	0	0.004	-0.003	24.423	0.001	0.001	0.000	0.000	0.000	0.000
225	D	225	THR	0	-0.056	-0.032	26.472	-0.002	-0.002	0.000	0.000	0.000	0.000
226	D	226	THR	0	-0.016	-0.030	28.737	-0.002	-0.002	0.000	0.000	0.000	0.000
227	D	227	LEU	0	0.011	-0.011	28.423	0.000	0.000	0.000	0.000	0.000	0.000
228	D	228	ASN	0	-0.053	-0.042	30.158	-0.007	-0.007	0.000	0.000	0.000	0.000
229	D	229	ASP	-1	-0.766	-0.875	30.254	0.002	0.002	0.000	0.000	0.000	0.000
230	D	230	PHE	0	0.031	0.016	26.691	0.000	0.000	0.000	0.000	0.000	0.000
231	D	231	ASN	0	0.006	0.009	29.090	-0.009	-0.009	0.000	0.000	0.000	0.000
232	D	232	LEU	0	0.012	0.018	31.700	-0.002	-0.002	0.000	0.000	0.000	0.000
233	D	233	VAL	0	-0.007	-0.004	28.626	-0.001	-0.001	0.000	0.000	0.000	0.000
234	D	234	ALA	0	0.014	-0.005	28.246	0.000	0.000	0.000	0.000	0.000	0.000
235	D	235	MET	0	0.029	0.016	29.394	-0.007	-0.007	0.000	0.000	0.000	0.000
236	D	236	LYS	1	0.868	0.944	32.126	-0.001	-0.001	0.000	0.000	0.000	0.000
237	D	237	TYR	0	0.022	0.005	27.841	0.006	0.006	0.000	0.000	0.000	0.000
238	D	238	ASN	0	-0.011	0.012	28.619	-0.001	-0.001	0.000	0.000	0.000	0.000
239	D	239	TYR	0	-0.001	-0.015	22.359	-0.015	-0.015	0.000	0.000	0.000	0.000
240	D	240	GLU	-1	-0.834	-0.891	27.125	-0.109	-0.109	0.000	0.000	0.000	0.000
241	D	241	PRO	0	-0.027	-0.008	27.973	0.003	0.003	0.000	0.000	0.000	0.000
242	D	242	LEU	0	-0.006	0.014	23.719	-0.011	-0.011	0.000	0.000	0.000	0.000
243	D	243	THR	0	-0.013	-0.011	27.422	0.013	0.013	0.000	0.000	0.000	0.000
244	D	244	GLN	0	0.044	0.007	27.280	-0.009	-0.009	0.000	0.000	0.000	0.000
245	D	245	ASP	-1	-0.902	-0.943	27.411	-0.140	-0.140	0.000	0.000	0.000	0.000
246	D	246	HIS	0	0.057	0.001	23.799	-0.006	-0.006	0.000	0.000	0.000	0.000
247	D	247	VAL	0	-0.045	-0.023	22.860	-0.015	-0.015	0.000	0.000	0.000	0.000
248	D	248	ASP	-1	-0.930	-0.955	22.923	-0.119	-0.119	0.000	0.000	0.000	0.000
249	D	249	ILE	0	0.003	0.000	20.529	-0.013	-0.013	0.000	0.000	0.000	0.000
250	D	250	LEU	0	-0.063	-0.032	17.794	-0.035	-0.035	0.000	0.000	0.000	0.000
251	D	251	GLY	0	0.051	0.033	18.836	0.010	0.010	0.000	0.000	0.000	0.000
252	D	252	PRO	0	-0.030	-0.033	16.369	0.019	0.019	0.000	0.000	0.000	0.000
253	D	253	LEU	0	-0.033	-0.003	12.468	0.006	0.006	0.000	0.000	0.000	0.000
254	D	254	SER	0	0.021	0.018	15.414	0.033	0.033	0.000	0.000	0.000	0.000
255	D	255	ALA	0	-0.038	-0.009	16.888	0.033	0.033	0.000	0.000	0.000	0.000
256	D	256	GLN	0	-0.025	-0.018	11.796	0.006	0.006	0.000	0.000	0.000	0.000
257	D	257	THR	0	-0.038	-0.034	11.737	0.052	0.052	0.000	0.000	0.000	0.000
258	D	258	GLY	0	-0.001	0.028	13.656	0.056	0.056	0.000	0.000	0.000	0.000
259	D	259	ILE	0	-0.055	-0.036	14.609	0.039	0.039	0.000	0.000	0.000	0.000
260	D	260	ALA	0	0.043	0.034	18.170	-0.031	-0.031	0.000	0.000	0.000	0.000
261	D	261	VAL	0	0.042	0.014	20.110	0.001	0.001	0.000	0.000	0.000	0.000
262	D	262	LEU	0	0.007	-0.012	21.979	-0.004	-0.004	0.000	0.000	0.000	0.000
263	D	263	ASP	-1	-0.777	-0.875	21.159	0.059	0.059	0.000	0.000	0.000	0.000
264	D	264	MET	0	-0.008	0.013	14.119	0.028	0.028	0.000	0.000	0.000	0.000
265	D	265	CYS	0	-0.008	-0.004	19.752	-0.005	-0.005	0.000	0.000	0.000	0.000
266	D	266	ALA	0	-0.017	0.002	22.940	-0.001	-0.001	0.000	0.000	0.000	0.000
267	D	267	SER	0	0.020	-0.009	19.113	0.014	0.014	0.000	0.000	0.000	0.000
268	D	268	LEU	0	-0.003	0.006	20.466	0.005	0.005	0.000	0.000	0.000	0.000
269	D	269	LYS	1	0.847	0.918	21.593	-0.044	-0.044	0.000	0.000	0.000	0.000
270	D	270	GLU	-1	-0.848	-0.912	23.816	0.055	0.055	0.000	0.000	0.000	0.000
271	D	271	LEU	0	-0.036	-0.023	18.299	0.006	0.006	0.000	0.000	0.000	0.000
272	D	272	LEU	0	-0.058	-0.021	22.638	-0.005	-0.005	0.000	0.000	0.000	0.000
273	D	273	GLN	0	-0.134	-0.049	24.738	-0.010	-0.010	0.000	0.000	0.000	0.000
274	D	274	ASN	0	-0.057	-0.039	25.186	-0.004	-0.004	0.000	0.000	0.000	0.000
275	D	275	GLY	0	0.042	0.032	23.758	0.005	0.005	0.000	0.000	0.000	0.000
276	D	276	MET	0	0.006	-0.004	17.821	0.021	0.021	0.000	0.000	0.000	0.000
277	D	277	ASN	0	-0.056	-0.024	20.938	0.014	0.014	0.000	0.000	0.000	0.000
278	D	278	GLY	0	0.041	0.024	20.550	0.011	0.011	0.000	0.000	0.000	0.000
279	D	279	ARG	1	0.835	0.911	11.650	-0.475	-0.475	0.000	0.000	0.000	0.000
280	D	280	THR	0	-0.037	-0.021	14.028	-0.016	-0.016	0.000	0.000	0.000	0.000
281	D	281	ILE	0	0.024	0.019	11.765	0.105	0.105	0.000	0.000	0.000	0.000
282	D	282	LEU	0	-0.001	0.025	6.772	-0.084	-0.084	0.000	0.000	0.000	0.000
283	D	283	GLY	0	-0.020	-0.002	9.478	-0.117	-0.117	0.000	0.000	0.000	0.000
284	D	284	SER	0	-0.026	-0.024	11.786	-0.035	-0.035	0.000	0.000	0.000	0.000
285	D	285	ALA	0	0.001	-0.007	14.872	0.034	0.034	0.000	0.000	0.000	0.000
286	D	286	LEU	0	-0.010	-0.002	17.751	0.013	0.013	0.000	0.000	0.000	0.000
287	D	287	LEU	0	0.027	0.006	17.135	-0.017	-0.017	0.000	0.000	0.000	0.000
288	D	288	GLU	-1	-0.849	-0.902	15.598	-0.387	-0.387	0.000	0.000	0.000	0.000
289	D	289	ASP	-1	-0.746	-0.854	17.236	-0.222	-0.222	0.000	0.000	0.000	0.000
290	D	290	GLU	-1	-0.847	-0.917	17.817	-0.307	-0.307	0.000	0.000	0.000	0.000
291	D	291	PHE	0	-0.052	-0.030	11.962	-0.078	-0.078	0.000	0.000	0.000	0.000
292	D	292	THR	0	0.047	0.018	15.710	0.051	0.051	0.000	0.000	0.000	0.000
293	D	293	PRO	0	0.058	0.001	15.125	-0.071	-0.071	0.000	0.000	0.000	0.000
294	D	294	PHE	0	0.041	0.019	14.534	-0.058	-0.058	0.000	0.000	0.000	0.000
295	D	295	ASP	-1	-0.750	-0.827	13.508	-0.661	-0.661	0.000	0.000	0.000	0.000
296	D	296	VAL	0	-0.007	0.003	9.589	-0.191	-0.191	0.000	0.000	0.000	0.000
297	D	297	VAL	0	0.022	0.016	9.631	-0.194	-0.194	0.000	0.000	0.000	0.000
298	D	298	ARG	1	0.851	0.946	10.864	0.714	0.714	0.000	0.000	0.000	0.000
299	D	299	GLN	0	0.018	-0.008	6.816	-0.399	-0.399	0.000	0.000	0.000	0.000
300	D	300	CYS	0	-0.076	-0.044	5.749	-0.682	-0.682	0.000	0.000	0.000	0.000
301	D	301	SER	0	-0.065	-0.035	6.780	0.174	0.174	0.000	0.000	0.000	0.000
302	D	302	GLY	0	0.010	0.027	8.566	0.086	0.086	0.000	0.000	0.000	0.000
303	D	303	VAL	0	-0.024	-0.006	9.064	0.176	0.176	0.000	0.000	0.000	0.000
304	D	304	THR	0	-0.038	-0.039	12.838	-0.088	-0.088	0.000	0.000	0.000	0.000
305	D	305	PHE	0	-0.033	-0.023	14.818	0.039	0.039	0.000	0.000	0.000	0.000
306	D	306	GLN	-1	-0.778	-0.861	18.109	-0.390	-0.390	0.000	0.000	0.000	0.000
307	D	402	HOH	0	0.008	-0.015	26.451	0.001	0.001	0.000	0.000	0.000	0.000
308	D	403	HOH	0	-0.051	-0.054	51.435	-0.001	-0.001	0.000	0.000	0.000	0.000
309	D	404	HOH	0	-0.027	-0.020	57.522	0.000	0.000	0.000	0.000	0.000	0.000
310	D	405	HOH	0	-0.018	-0.031	40.299	0.001	0.001	0.000	0.000	0.000	0.000
311	D	406	HOH	0	0.050	0.025	13.308	-0.046	-0.046	0.000	0.000	0.000	0.000
312	D	407	HOH	0	0.006	0.007	50.459	-0.001	-0.001	0.000	0.000	0.000	0.000
313	D	408	HOH	0	-0.020	-0.018	52.300	0.000	0.000	0.000	0.000	0.000	0.000
314	D	409	HOH	0	-0.048	-0.037	35.063	-0.001	-0.001	0.000	0.000	0.000	0.000
315	D	410	HOH	0	-0.018	-0.018	23.863	0.004	0.004	0.000	0.000	0.000	0.000
316	D	411	HOH	0	-0.070	-0.043	38.113	0.002	0.002	0.000	0.000	0.000	0.000
317	D	412	HOH	0	0.024	0.017	33.251	-0.001	-0.001	0.000	0.000	0.000	0.000
318	D	413	HOH	0	-0.007	-0.010	34.437	-0.002	-0.002	0.000	0.000	0.000	0.000
319	D	414	HOH	0	-0.062	-0.039	10.044	0.030	0.030	0.000	0.000	0.000	0.000
320	D	415	HOH	0	-0.011	-0.016	54.766	-0.001	-0.001	0.000	0.000	0.000	0.000
321	D	416	HOH	0	0.014	0.005	43.928	-0.001	-0.001	0.000	0.000	0.000	0.000
322	D	417	HOH	0	0.005	0.001	36.098	0.004	0.004	0.000	0.000	0.000	0.000
323	D	418	HOH	0	0.000	0.000	9.413	0.059	0.059	0.000	0.000	0.000	0.000
324	D	419	HOH	0	0.000	0.000	42.989	-0.001	-0.001	0.000	0.000	0.000	0.000
325	D	420	HOH	0	0.000	0.000	22.078	-0.009	-0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:1:SER)