FMO DATABASE

FMODB ID: YQGR2

Calculation Name: 5REI-A-Xray108

Preferred Name:

Target Type:

Ligand Name: 4-[(3-chlorophenyl)methyl]morpholine

ligand 3-letter code: T1S

PDB ID: 5REI

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-04-16

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:

Apendix: None

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 the main chain for receptor.
Procedure	Auto-FMO protocol ver. 1.20200406

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	360
LigandResidueName	T1S
LigandFragmentNumber	360
LigandCharge	T1S=1
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4540697.869093
FMO2-HF: Nuclear repulsion	4414365.413185
FMO2-HF: Total energy	-126332.455908
FMO2-MP2: Total energy	-126686.66908

3D Structure

Snapshot

Ligand structure

T1S

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.
-187.765	-177.639	33.277	-18.683	-24.723	0.192

Interactive mode: IFIE and PIEDA for fragment #360(A:404:T1S )

Summations of interaction energy for fragment #360(A:404:T1S )

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.
-187.765	-177.639	33.277	-18.683	-24.723	-0.192

Interaction energy analysis for fragmet #360(A:404:T1S )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.809 / q_NPA : 0.898

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].
1	A	1	SER	0	0.007	0.007	34.441	0.118	0.118	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.053	-0.021	33.841	0.021	0.021	0.000	0.000	0.000	0.000
3	A	3	PHE	0	-0.003	-0.010	25.560	-0.198	-0.198	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.953	0.960	28.067	9.089	9.089	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.903	0.958	21.878	11.295	11.295	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.025	0.007	23.309	0.114	0.114	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.022	0.016	19.829	-0.401	-0.401	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.009	-0.009	15.558	0.257	0.257	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.021	0.006	19.326	0.169	0.169	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.017	-0.028	18.738	-0.521	-0.521	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.036	0.035	19.290	-0.396	-0.396	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.864	0.925	16.998	14.883	14.883	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.044	0.035	14.263	-0.591	-0.591	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.781	-0.864	16.555	-12.156	-12.156	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.050	-0.013	19.926	0.172	0.172	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.053	-0.022	15.146	-0.358	-0.358	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.047	0.021	15.505	-0.931	-0.931	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.014	-0.007	17.857	0.689	0.689	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.013	-0.015	19.614	-0.145	-0.145	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.021	-0.024	17.974	-0.059	-0.059	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.022	0.009	21.285	0.226	0.226	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.039	-0.005	22.691	-0.105	-0.105	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.013	-0.004	24.716	0.153	0.153	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.009	-0.007	28.318	0.183	0.183	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.031	0.009	22.725	0.392	0.392	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.003	-0.014	23.772	-0.167	-0.167	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.052	-0.026	17.713	0.068	0.068	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.054	-0.029	17.331	0.602	0.602	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.026	0.008	15.302	-0.690	-0.690	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.010	-0.008	10.272	0.700	0.700	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.008	-0.014	13.699	-0.515	-0.515	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.004	0.002	10.439	0.717	0.717	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.781	-0.874	12.647	-23.183	-23.183	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.852	-0.896	14.725	-17.827	-17.827	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.005	0.007	11.040	0.177	0.177	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.005	-0.007	14.062	0.113	0.113	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.044	-0.027	8.245	-1.667	-1.667	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.025	0.005	12.427	1.279	1.279	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.042	0.028	13.428	-1.226	-1.226	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.824	0.884	14.303	20.822	20.822	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.034	-0.042	16.251	0.929	0.929	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.027	0.012	18.477	0.872	0.872	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.063	-0.040	19.148	0.767	0.767	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.107	-0.047	21.373	0.329	0.329	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.018	-0.002	23.863	0.202	0.202	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.009	-0.034	25.860	-0.132	-0.132	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.885	-0.938	26.910	-10.056	-10.056	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.787	-0.878	24.912	-11.520	-11.520	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.027	-0.002	19.517	-0.408	-0.408	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.001	0.029	23.403	-0.303	-0.303	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.096	-0.070	23.705	-0.156	-0.156	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.026	0.046	20.527	0.204	0.204	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.009	-0.019	20.692	-1.047	-1.047	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.035	-0.028	17.382	0.317	0.317	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.873	-0.943	15.126	-18.184	-18.184	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.880	-0.931	18.886	-12.228	-12.228	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.056	-0.046	21.788	0.416	0.416	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.007	-0.001	16.540	0.370	0.370	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.007	0.016	20.798	0.278	0.278	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.863	0.941	22.998	11.506	11.506	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.895	0.973	21.888	12.672	12.672	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.011	-0.002	23.081	-0.192	-0.192	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.023	0.012	20.635	-0.538	-0.538	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.046	0.035	22.734	-0.391	-0.391	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.037	-0.021	24.784	0.276	0.276	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.021	0.017	19.979	-0.039	-0.039	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.003	0.011	23.389	0.057	0.057	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.026	0.023	20.467	-0.236	-0.236	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.021	-0.010	23.058	0.674	0.674	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.079	0.044	22.509	-0.399	-0.399	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.019	0.006	23.887	0.388	0.388	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.030	-0.019	26.649	0.144	0.144	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.019	0.000	26.843	0.367	0.367	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.018	0.013	26.672	-0.715	-0.715	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.019	0.006	21.068	0.126	0.126	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.923	0.977	24.327	11.183	11.183	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.001	0.009	19.369	-0.539	-0.539	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.045	-0.032	19.043	0.679	0.679	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.002	-0.001	17.489	0.028	0.028	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.009	0.005	15.866	-0.208	-0.208	0.000	0.000	0.000	0.000
81	A	81	SER	0	0.002	0.019	11.864	-0.440	-0.440	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.021	0.028	12.330	0.165	0.165	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.012	0.025	3.697	3.960	4.211	0.003	-0.036	-0.218	0.000
84	A	84	ASN	0	-0.047	-0.024	5.870	2.260	2.260	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.011	0.001	9.807	2.618	2.618	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.004	0.010	8.658	1.549	1.549	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.027	-0.019	11.677	-0.465	-0.465	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.894	0.950	6.717	33.895	33.895	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.007	-0.012	12.746	0.850	0.850	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.845	0.918	14.769	17.955	17.955	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.001	-0.002	16.151	1.089	1.089	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.871	-0.947	18.843	-12.825	-12.825	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.042	-0.020	21.003	0.541	0.541	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.022	-0.008	18.442	-0.641	-0.641	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.006	-0.014	17.489	1.762	1.762	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.014	0.004	19.961	-0.368	-0.368	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.881	0.938	20.720	12.625	12.625	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.021	0.021	14.973	-0.549	-0.549	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.056	-0.010	14.416	0.449	0.449	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.896	0.913	14.538	14.843	14.843	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.050	-0.050	8.680	-0.143	-0.143	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.942	0.968	6.839	22.772	22.772	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.020	0.016	3.027	2.592	3.208	0.844	-0.307	-1.154	0.000
104	A	104	VAL	0	-0.008	-0.015	3.776	-6.002	-5.065	0.395	-0.356	-0.976	-0.002
105	A	105	ARG	1	0.799	0.878	2.161	34.528	36.135	2.715	-0.944	-3.378	0.001
106	A	106	ILE	0	-0.034	-0.010	4.255	0.420	0.569	0.016	-0.022	-0.143	0.000
107	A	107	GLN	0	0.026	0.001	7.640	0.185	0.185	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.034	0.012	10.289	0.532	0.532	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.028	0.006	13.237	0.202	0.202	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.061	-0.017	12.196	0.797	0.797	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.014	-0.031	14.344	-0.220	-0.220	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.015	-0.003	12.085	-1.119	-1.119	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.029	0.029	14.155	1.082	1.082	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.015	0.008	14.374	-1.168	-1.168	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.005	0.011	16.014	0.796	0.796	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.048	0.046	17.623	-0.540	-0.540	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.051	-0.006	18.667	0.393	0.393	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.046	0.010	20.864	-0.191	-0.191	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.010	-0.006	23.426	0.025	0.025	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.038	0.016	20.783	0.227	0.227	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.056	-0.014	21.872	0.015	0.015	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.004	-0.023	20.882	-0.057	-0.057	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.077	-0.034	22.694	0.473	0.473	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.030	0.004	22.834	0.470	0.470	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.024	-0.011	18.983	-0.580	-0.580	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.007	0.006	18.878	0.466	0.466	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.014	-0.004	17.411	-0.801	-0.801	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.029	-0.008	16.125	0.575	0.575	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.041	0.020	15.915	-0.373	-0.373	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.026	0.024	9.836	0.425	0.425	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.722	0.817	13.987	13.092	13.092	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.031	0.002	15.068	-1.043	-1.043	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.039	0.019	16.117	-0.895	-0.895	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.027	0.001	9.695	-0.536	-0.536	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.005	0.002	13.301	-0.431	-0.431	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.001	-0.005	13.853	-0.339	-0.339	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.893	0.945	16.713	12.093	12.093	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.015	0.008	19.426	0.035	0.035	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.017	-0.014	20.170	0.711	0.711	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.018	-0.010	16.170	-0.369	-0.369	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.068	0.053	21.959	0.242	0.242	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.062	0.024	23.061	-0.763	-0.763	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.044	0.020	23.104	0.275	0.275	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.030	-0.021	20.050	-0.478	-0.478	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.025	0.002	17.165	-0.439	-0.439	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.056	0.010	14.061	0.376	0.376	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.039	-0.021	14.288	-0.233	-0.233	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.029	-0.022	10.782	-0.913	-0.913	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.022	-0.026	10.820	1.318	1.318	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.028	-0.040	9.957	-1.793	-1.793	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.011	-0.005	11.061	2.024	2.024	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.050	-0.014	12.398	-1.141	-1.141	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.928	-0.950	14.607	-16.807	-16.807	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.080	0.033	16.296	-0.429	-0.429	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.853	-0.912	18.214	-15.314	-15.314	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.019	-0.005	12.149	-0.863	-0.863	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.001	0.002	11.433	0.220	0.220	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.019	0.000	8.270	-2.317	-2.317	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.060	0.017	7.128	1.701	1.701	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.009	0.025	5.511	-3.037	-2.904	0.000	-0.006	-0.128	0.000
161	A	161	TYR	0	-0.021	0.023	6.569	-1.258	-1.258	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.026	0.048	8.662	0.592	0.592	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.038	0.016	10.606	-1.006	-1.006	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.016	-0.005	10.714	1.250	1.250	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.011	0.021	15.412	0.687	0.687	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.867	-0.918	17.823	-11.760	-11.760	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.005	0.006	18.071	0.181	0.181	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.020	0.000	21.679	0.336	0.336	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.032	-0.021	23.532	0.268	0.268	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.025	0.022	24.329	0.163	0.163	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.038	-0.004	19.922	-0.047	-0.047	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.026	-0.026	17.437	-0.405	-0.405	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.038	0.010	14.172	-0.336	-0.336	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.023	0.003	11.818	0.612	0.612	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.033	-0.001	7.513	0.343	0.343	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.715	-0.850	2.532	-49.224	-46.598	1.652	-1.683	-2.594	-0.023
177	A	177	LEU	0	-0.003	-0.016	3.866	1.227	1.581	0.020	-0.092	-0.283	0.000
178	A	178	GLU	-1	-0.858	-0.905	1.679	-148.646	-146.649	27.418	-14.563	-14.852	-0.163
179	A	179	GLY	0	0.023	0.012	5.205	1.153	1.263	0.000	-0.008	-0.103	0.000
180	A	180	ASN	0	-0.027	-0.024	3.774	6.496	6.798	0.002	-0.042	-0.262	0.000
181	A	181	PHE	0	0.051	0.013	6.189	-0.260	-0.260	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.063	-0.009	6.060	-2.505	-2.505	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.025	-0.004	9.082	1.644	1.644	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.056	-0.031	11.470	-1.026	-1.026	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.008	0.012	13.562	0.652	0.652	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.032	0.017	13.364	-1.325	-1.325	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.715	-0.814	15.053	-17.878	-17.878	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.893	0.951	16.619	12.704	12.704	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.003	-0.007	20.248	-0.143	-0.143	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.025	-0.024	21.242	0.661	0.661	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.005	0.001	23.549	-0.025	-0.025	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.002	-0.004	17.819	-0.845	-0.845	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.000	0.006	21.514	0.135	0.135	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.014	0.007	19.529	-0.503	-0.503	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.011	0.003	19.535	0.507	0.507	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.008	-0.008	21.209	0.107	0.107	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.826	-0.894	21.110	-12.852	-12.852	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.022	-0.029	21.024	0.417	0.417	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.012	-0.009	21.915	-0.277	-0.277	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.037	-0.009	18.381	-0.116	-0.116	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.012	-0.028	21.542	0.256	0.256	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.023	0.010	19.990	0.339	0.339	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.013	0.001	18.698	0.062	0.062	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.005	0.024	22.878	0.340	0.340	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.006	-0.002	26.304	0.337	0.337	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.025	0.017	24.261	0.293	0.293	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.008	0.002	26.266	0.261	0.261	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.008	0.004	27.768	0.319	0.319	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.021	-0.041	28.730	0.186	0.186	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.030	0.014	28.151	0.239	0.239	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.006	-0.007	30.257	0.240	0.240	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.013	0.015	33.323	0.277	0.277	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.017	-0.006	30.766	0.278	0.278	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.051	-0.034	31.812	0.267	0.267	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.014	0.003	35.572	0.166	0.166	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.850	-0.913	36.195	-7.604	-7.604	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.870	0.907	37.075	7.404	7.404	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.032	-0.015	38.339	0.104	0.104	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.012	0.001	34.969	0.122	0.122	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.014	0.005	36.794	-0.088	-0.088	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.008	0.007	39.163	0.211	0.211	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.913	0.947	41.836	6.274	6.274	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.035	-0.009	40.580	0.141	0.141	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.048	-0.004	38.051	-0.188	-0.188	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.040	-0.041	34.442	0.053	0.053	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.034	0.024	34.936	-0.089	-0.089	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.088	0.037	27.811	0.006	0.006	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.003	0.001	30.830	-0.314	-0.314	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.827	-0.886	32.227	-7.995	-7.995	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.041	0.019	28.119	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.041	0.009	27.021	-0.173	-0.173	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.058	-0.011	29.900	-0.126	-0.126	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.007	0.000	32.643	0.036	0.036	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.006	-0.006	27.534	0.005	0.005	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.020	0.016	28.254	-0.175	-0.175	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.893	0.964	29.288	7.907	7.907	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.028	-0.023	30.954	0.193	0.193	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.027	-0.003	26.419	-0.307	-0.307	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.033	0.022	25.375	-0.222	-0.222	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.822	-0.866	19.841	-13.192	-13.192	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.024	0.002	21.932	0.386	0.386	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.001	-0.002	22.834	-0.459	-0.459	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.044	0.008	20.318	0.290	0.290	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.017	-0.023	23.504	0.410	0.410	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.858	-0.923	19.416	-13.930	-13.930	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.016	-0.002	18.563	0.482	0.482	0.000	0.000	0.000	0.000
247	A	247	VAL	0	0.013	0.008	22.744	0.168	0.168	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.848	-0.909	23.808	-11.205	-11.205	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.055	-0.029	18.912	0.107	0.107	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.024	-0.009	23.160	0.083	0.083	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.039	0.033	26.163	0.431	0.431	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.029	-0.020	25.382	0.420	0.420	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.026	0.026	25.729	0.292	0.292	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.037	-0.013	29.541	0.419	0.419	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.035	-0.024	31.535	0.320	0.320	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.048	-0.025	30.480	0.383	0.383	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.044	-0.048	33.074	0.299	0.299	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.009	0.019	35.492	0.263	0.263	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.015	0.005	35.288	0.199	0.199	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.071	0.056	34.264	-0.334	-0.334	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.037	0.013	28.479	0.048	0.048	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.006	-0.007	31.777	-0.009	-0.009	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.786	-0.873	33.754	-7.811	-7.811	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.006	0.020	31.422	0.195	0.195	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.070	-0.041	30.638	-0.118	-0.118	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.016	0.016	32.588	0.042	0.042	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.005	-0.005	35.387	0.231	0.231	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.009	-0.005	28.914	0.088	0.088	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.857	0.937	33.496	7.864	7.864	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.842	-0.935	35.088	-7.250	-7.250	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.007	0.010	34.349	0.145	0.145	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.055	-0.020	30.668	0.063	0.063	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.112	-0.054	34.904	0.001	0.001	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.081	-0.048	38.347	0.299	0.299	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.020	0.021	37.350	0.149	0.149	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.027	-0.017	35.028	0.081	0.081	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.028	-0.004	39.085	0.127	0.127	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.020	0.009	41.401	0.138	0.138	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.873	0.962	40.883	7.007	7.007	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.015	-0.001	37.111	-0.071	-0.071	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.040	-0.010	33.212	0.156	0.156	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.012	-0.004	30.731	-0.224	-0.224	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.040	-0.010	32.805	-0.173	-0.173	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.010	-0.015	30.640	0.071	0.071	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.021	-0.006	33.544	0.168	0.168	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.052	-0.016	28.860	0.107	0.107	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.000	-0.015	29.668	-0.038	-0.038	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.764	-0.812	26.361	-10.345	-10.345	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.733	-0.823	22.547	-12.030	-12.030	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.789	-0.877	20.189	-13.666	-13.666	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.031	-0.008	20.824	-0.216	-0.216	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.014	0.008	16.741	0.195	0.195	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.037	-0.006	20.224	0.369	0.369	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.024	0.015	17.247	0.344	0.344	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.711	-0.770	18.628	-14.004	-14.004	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.004	0.009	21.193	0.383	0.383	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.046	0.024	23.540	0.398	0.398	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.904	0.961	17.231	14.618	14.618	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.004	-0.020	23.656	0.688	0.688	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.075	-0.041	25.862	0.424	0.424	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.083	-0.056	26.386	0.245	0.245	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.015	0.003	27.349	0.212	0.212	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.087	-0.046	22.212	0.025	0.025	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.929	-0.957	22.620	-12.676	-12.676	0.000	0.000	0.000	0.000
305	A	502	HOH	0	0.003	-0.027	24.588	-0.172	-0.172	0.000	0.000	0.000	0.000
306	A	507	HOH	0	-0.015	-0.023	25.984	0.012	0.012	0.000	0.000	0.000	0.000
307	A	521	HOH	0	0.006	-0.003	25.420	-0.029	-0.029	0.000	0.000	0.000	0.000
308	A	523	HOH	0	-0.005	-0.007	22.725	0.123	0.123	0.000	0.000	0.000	0.000
309	A	534	HOH	0	-0.008	-0.014	20.129	-0.108	-0.108	0.000	0.000	0.000	0.000
310	A	536	HOH	0	-0.017	-0.014	24.471	0.190	0.190	0.000	0.000	0.000	0.000
311	A	537	HOH	0	-0.032	-0.025	19.785	-0.190	-0.190	0.000	0.000	0.000	0.000
312	A	541	HOH	0	-0.003	-0.012	29.411	0.128	0.128	0.000	0.000	0.000	0.000
313	A	544	HOH	0	0.020	0.008	24.671	0.168	0.168	0.000	0.000	0.000	0.000
314	A	554	HOH	0	-0.015	-0.019	16.938	0.346	0.346	0.000	0.000	0.000	0.000
315	A	557	HOH	0	-0.015	-0.019	16.450	-0.106	-0.106	0.000	0.000	0.000	0.000
316	A	561	HOH	0	-0.013	-0.014	36.888	0.000	0.000	0.000	0.000	0.000	0.000
317	A	573	HOH	0	-0.017	-0.014	12.285	0.256	0.256	0.000	0.000	0.000	0.000
318	A	574	HOH	0	-0.015	-0.016	15.313	0.302	0.302	0.000	0.000	0.000	0.000
319	A	578	HOH	0	-0.021	-0.013	24.570	0.075	0.075	0.000	0.000	0.000	0.000
320	A	590	HOH	0	-0.062	-0.057	18.652	0.334	0.334	0.000	0.000	0.000	0.000
321	A	591	HOH	0	-0.008	-0.027	15.909	-0.393	-0.393	0.000	0.000	0.000	0.000
322	A	593	HOH	0	-0.021	-0.036	19.754	0.048	0.048	0.000	0.000	0.000	0.000
323	A	594	HOH	0	-0.027	-0.038	3.352	-2.178	-1.134	0.212	-0.624	-0.632	-0.005
324	A	598	HOH	0	-0.007	-0.002	10.775	-0.670	-0.670	0.000	0.000	0.000	0.000
325	A	601	HOH	0	-0.044	-0.043	14.640	0.256	0.256	0.000	0.000	0.000	0.000
326	A	602	HOH	0	0.014	0.002	25.107	-0.019	-0.019	0.000	0.000	0.000	0.000
327	A	608	HOH	0	-0.050	-0.047	17.331	-0.168	-0.168	0.000	0.000	0.000	0.000
328	A	618	HOH	0	-0.018	-0.028	11.860	0.042	0.042	0.000	0.000	0.000	0.000
329	A	623	HOH	0	-0.015	-0.013	37.687	-0.032	-0.032	0.000	0.000	0.000	0.000
330	A	626	HOH	0	-0.055	-0.043	27.050	0.160	0.160	0.000	0.000	0.000	0.000
331	A	629	HOH	0	-0.002	-0.009	28.366	0.183	0.183	0.000	0.000	0.000	0.000
332	A	631	HOH	0	-0.013	-0.016	32.380	0.118	0.118	0.000	0.000	0.000	0.000
333	A	632	HOH	0	-0.018	-0.013	22.308	0.055	0.055	0.000	0.000	0.000	0.000
334	A	635	HOH	0	-0.026	-0.047	24.441	-0.127	-0.127	0.000	0.000	0.000	0.000
335	A	639	HOH	0	-0.005	-0.002	21.863	0.274	0.274	0.000	0.000	0.000	0.000
336	A	641	HOH	0	-0.046	-0.047	17.928	0.078	0.078	0.000	0.000	0.000	0.000
337	A	646	HOH	0	-0.018	-0.016	25.459	-0.044	-0.044	0.000	0.000	0.000	0.000
338	A	654	HOH	0	0.009	-0.003	9.779	-0.597	-0.597	0.000	0.000	0.000	0.000
339	A	660	HOH	0	-0.003	-0.002	24.172	-0.245	-0.245	0.000	0.000	0.000	0.000
340	A	669	HOH	0	-0.002	-0.004	21.195	0.216	0.216	0.000	0.000	0.000	0.000
341	A	675	HOH	0	0.027	0.017	9.066	-0.805	-0.805	0.000	0.000	0.000	0.000
342	A	676	HOH	0	-0.011	-0.012	21.488	-0.243	-0.243	0.000	0.000	0.000	0.000
343	A	678	HOH	0	0.021	-0.001	27.113	-0.025	-0.025	0.000	0.000	0.000	0.000
344	A	682	HOH	0	-0.005	-0.007	12.210	-0.655	-0.655	0.000	0.000	0.000	0.000
345	A	686	HOH	0	0.039	0.025	23.909	-0.039	-0.039	0.000	0.000	0.000	0.000
346	A	687	HOH	0	-0.062	-0.045	24.941	0.197	0.197	0.000	0.000	0.000	0.000
347	A	688	HOH	0	-0.006	-0.003	26.634	0.091	0.091	0.000	0.000	0.000	0.000
348	A	693	HOH	0	0.036	0.015	10.331	-0.070	-0.070	0.000	0.000	0.000	0.000
349	A	700	HOH	0	0.002	-0.004	32.188	0.038	0.038	0.000	0.000	0.000	0.000
350	A	716	HOH	0	-0.039	-0.033	43.521	0.003	0.003	0.000	0.000	0.000	0.000
351	A	725	HOH	0	0.005	-0.005	32.419	0.054	0.054	0.000	0.000	0.000	0.000
352	A	728	HOH	0	-0.019	-0.016	17.394	0.072	0.072	0.000	0.000	0.000	0.000
353	A	733	HOH	0	-0.002	-0.009	21.754	0.017	0.017	0.000	0.000	0.000	0.000
354	A	772	HOH	0	0.000	-0.007	29.576	-0.044	-0.044	0.000	0.000	0.000	0.000
355	A	779	HOH	0	0.003	-0.002	10.497	-0.606	-0.606	0.000	0.000	0.000	0.000
356	A	808	HOH	0	-0.036	-0.031	18.193	-0.357	-0.357	0.000	0.000	0.000	0.000
357	A	816	HOH	0	0.024	0.013	26.045	-0.120	-0.120	0.000	0.000	0.000	0.000
358	A	825	HOH	0	-0.027	-0.026	35.783	-0.052	-0.052	0.000	0.000	0.000	0.000
359	A	828	HOH	0	-0.003	-0.005	30.564	0.086	0.086	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #360(A:404:T1S )