FMO DATABASE

FMODB ID: R1248

Calculation Name: 6Y84-A-Xray170

Preferred Name:

Target Type:

Ligand Name: dimethyl sulfoxide

ligand 3-letter code: DMS

PDB ID: 6Y84

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-11-02

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	OptH
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	333
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4373115.651394
FMO2-HF: Nuclear repulsion	4249773.897178
FMO2-HF: Total energy	-123341.754216
FMO2-MP2: Total energy	-123688.473442

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(A:1:SER )

Summations of interaction energy for fragment #1(A: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.
-3.306	0.689	1.102	-2.51	-2.587	-0.004

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.031 / q_NPA : 0.003

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	A	3	PHE	0	0.012	-0.004	3.784	-1.649	0.613	-0.013	-1.271	-0.978	0.007
4	A	4	ARG	1	0.949	0.968	6.551	1.824	1.824	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.939	0.980	9.897	0.657	0.657	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.034	-0.003	8.731	0.017	0.017	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.036	0.023	13.601	0.093	0.093	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.002	-0.011	15.691	-0.059	-0.059	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.012	-0.003	16.369	0.007	0.007	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.001	-0.032	18.796	0.028	0.028	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.029	0.028	22.318	0.029	0.029	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.929	0.952	23.178	0.186	0.186	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.038	0.025	25.039	0.019	0.019	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.843	-0.909	24.292	-0.259	-0.259	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.058	-0.017	28.298	0.013	0.013	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.044	-0.019	30.204	0.018	0.018	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.048	0.015	30.406	0.006	0.006	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.005	0.002	33.232	0.004	0.004	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.002	-0.017	36.859	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.022	-0.019	39.122	0.007	0.007	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.021	0.014	41.914	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.037	0.000	44.940	0.006	0.006	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.031	-0.010	47.884	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.008	-0.015	48.872	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.041	0.004	43.754	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.009	-0.006	40.398	0.003	0.003	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.055	-0.026	38.418	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.069	-0.036	34.612	0.000	0.000	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.033	0.009	36.633	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.004	0.004	31.151	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.029	-0.024	34.909	0.006	0.006	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.003	0.003	31.965	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.801	-0.892	35.867	-0.070	-0.070	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.918	-0.955	38.446	-0.065	-0.065	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.012	-0.001	39.992	0.003	0.003	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.008	-0.008	38.782	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.017	-0.014	36.642	0.006	0.006	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.003	-0.013	37.606	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.043	0.028	37.587	0.006	0.006	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.834	0.887	40.163	0.076	0.076	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.073	-0.046	39.470	0.006	0.006	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.013	0.003	42.754	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.066	-0.048	44.391	0.002	0.002	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.079	-0.014	46.794	0.005	0.005	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.044	0.038	47.665	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.011	-0.030	47.221	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.952	-0.969	48.256	-0.063	-0.063	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.825	-0.922	50.176	-0.067	-0.067	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.009	-0.003	43.365	0.002	0.002	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.003	0.022	47.679	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.085	-0.059	49.878	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.039	0.047	47.821	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.013	0.021	50.967	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.039	-0.039	45.483	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.898	-0.949	50.682	-0.053	-0.053	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.917	-0.961	53.078	-0.047	-0.047	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.059	-0.040	50.965	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.013	-0.015	49.327	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.007	0.020	52.579	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.866	0.936	55.772	0.048	0.048	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.900	0.971	51.081	0.065	0.065	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.031	0.009	53.903	0.003	0.003	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.039	0.023	50.896	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.042	0.039	50.502	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.029	-0.010	51.757	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.009	0.011	46.306	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.011	0.010	46.567	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.019	0.016	41.255	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.036	-0.022	41.441	0.007	0.007	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.070	0.040	37.927	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.027	0.014	37.188	0.003	0.003	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.001	-0.011	37.889	0.001	0.001	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.029	0.000	40.529	0.006	0.006	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.018	-0.007	42.393	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.013	0.009	40.316	0.003	0.003	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.956	0.992	44.958	0.058	0.058	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.018	0.008	46.029	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.053	-0.045	48.301	0.003	0.003	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.032	-0.016	49.073	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.031	-0.023	47.515	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.020	0.000	46.621	0.004	0.004	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.068	0.051	45.838	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.015	0.022	41.165	0.003	0.003	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.038	-0.022	41.674	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.038	-0.016	40.754	0.002	0.002	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.013	0.021	38.020	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.010	0.002	41.383	0.007	0.007	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.889	0.949	41.227	0.060	0.060	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.001	-0.018	42.730	0.006	0.006	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.954	0.995	43.428	0.049	0.049	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.004	-0.017	42.233	0.001	0.001	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.911	-0.964	45.391	-0.059	-0.059	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.031	-0.010	41.798	0.003	0.003	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.026	0.000	39.916	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.003	-0.011	34.018	0.002	0.002	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.006	0.023	36.533	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.886	0.945	31.283	0.123	0.123	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.010	0.003	31.471	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	99	PRO	0	0.001	0.018	27.914	0.006	0.006	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.905	0.940	28.237	0.071	0.071	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.034	-0.023	28.464	-0.015	-0.015	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.969	0.980	28.225	0.076	0.076	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.009	0.018	30.294	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.001	-0.010	27.363	0.009	0.009	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.847	0.915	30.727	0.076	0.076	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.052	-0.027	26.006	0.007	0.007	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.050	0.015	27.586	0.004	0.004	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.014	0.005	26.982	-0.015	-0.015	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.027	0.003	24.024	0.012	0.012	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.042	-0.018	22.167	-0.025	-0.025	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.029	-0.036	18.057	0.005	0.005	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.006	-0.003	21.126	0.021	0.021	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.008	-0.003	19.247	-0.038	-0.038	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.017	0.008	21.547	0.039	0.039	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.003	0.016	23.849	-0.029	-0.029	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.030	0.030	25.831	0.027	0.027	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.030	0.011	28.197	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.055	0.028	30.568	0.011	0.011	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.007	-0.003	34.381	0.005	0.005	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.041	0.023	35.144	0.004	0.004	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.079	-0.028	32.606	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.019	-0.018	27.488	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.080	-0.044	27.954	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.021	0.001	23.905	-0.019	-0.019	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.020	-0.007	19.565	0.024	0.024	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.009	0.013	19.665	-0.044	-0.044	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.049	0.049	16.486	0.034	0.034	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.032	-0.001	19.338	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.001	-0.005	21.136	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.025	0.028	23.037	0.008	0.008	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.757	0.844	22.820	0.202	0.202	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.039	0.012	26.521	0.010	0.010	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.039	0.011	29.544	0.003	0.003	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.024	-0.030	31.079	0.004	0.004	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.025	-0.014	30.746	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.010	-0.003	26.719	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.921	0.962	25.321	0.209	0.209	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.023	0.017	25.249	-0.025	-0.025	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.068	-0.042	26.466	0.008	0.008	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.006	-0.017	28.146	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.067	0.048	31.471	0.009	0.009	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.028	0.013	34.493	0.004	0.004	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.053	0.020	37.118	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.030	-0.024	32.348	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.035	-0.004	33.673	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.073	0.019	35.252	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.050	-0.017	29.821	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.012	-0.018	28.220	0.006	0.006	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.017	-0.019	25.934	-0.023	-0.023	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.023	-0.026	21.726	0.024	0.024	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.022	-0.001	20.737	-0.049	-0.049	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.051	-0.019	19.937	0.022	0.022	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.928	-0.948	19.771	-0.103	-0.103	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.041	0.017	19.683	0.023	0.023	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.889	-0.942	20.801	-0.104	-0.104	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.068	-0.033	24.057	0.007	0.007	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.002	-0.002	24.418	-0.014	-0.014	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.022	-0.013	25.095	0.024	0.024	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.036	0.004	26.237	-0.018	-0.018	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.012	0.000	26.575	0.009	0.009	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.031	0.014	28.509	0.009	0.009	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.039	0.043	30.333	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.030	0.024	31.720	0.005	0.005	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.014	0.004	33.455	0.009	0.009	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.010	0.025	35.885	0.007	0.007	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.861	-0.926	34.258	-0.168	-0.168	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.033	-0.008	35.791	0.009	0.009	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.021	-0.008	37.250	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.043	-0.026	35.597	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.023	0.024	33.755	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.043	-0.005	30.577	-0.014	-0.014	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.024	-0.016	30.081	0.003	0.003	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.032	0.015	32.142	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.037	-0.003	33.812	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.023	0.001	34.606	0.005	0.005	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.721	-0.827	32.904	-0.099	-0.099	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.031	-0.042	31.879	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.939	-0.953	35.120	-0.062	-0.062	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.012	-0.010	37.461	0.005	0.005	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.025	-0.030	38.082	0.003	0.003	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.038	-0.006	36.747	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.068	-0.020	30.865	0.008	0.008	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.029	-0.007	34.737	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.029	-0.019	36.434	0.003	0.003	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.030	0.002	34.865	0.002	0.002	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.030	0.010	39.669	0.003	0.003	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.714	-0.854	41.619	-0.087	-0.087	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.915	0.965	42.840	0.069	0.069	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.012	-0.005	44.016	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.027	-0.024	44.493	0.005	0.005	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.006	-0.008	44.006	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.024	0.026	40.736	0.004	0.004	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.006	-0.007	39.517	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.011	0.007	34.523	0.003	0.003	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.017	0.009	36.029	0.004	0.004	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.010	-0.011	32.287	-0.008	-0.008	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.867	-0.918	28.293	-0.164	-0.164	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.046	-0.045	28.997	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.004	-0.002	22.909	-0.016	-0.016	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.023	-0.002	22.068	0.023	0.023	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.017	-0.036	21.531	-0.016	-0.016	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.018	0.010	20.209	0.005	0.005	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.012	0.007	17.993	0.036	0.036	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.008	0.020	16.640	-0.021	-0.021	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.001	-0.004	16.434	0.004	0.004	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.021	0.018	14.686	0.044	0.044	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.001	0.001	12.075	0.082	0.082	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.008	0.005	11.678	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.016	-0.033	12.159	0.059	0.059	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.028	0.015	8.278	0.209	0.209	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.009	-0.001	7.245	0.188	0.188	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.035	-0.014	8.135	0.155	0.155	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.055	-0.026	5.139	0.188	0.188	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.054	-0.042	2.564	-0.910	0.669	1.115	-1.222	-1.473	-0.011
215	A	215	GLY	0	0.008	0.014	4.444	-1.460	-1.306	0.000	-0.017	-0.136	0.000
216	A	216	ASP	-1	-0.855	-0.918	6.093	-0.749	-0.749	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.970	0.956	9.380	-0.523	-0.523	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.065	-0.049	12.082	0.041	0.041	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.021	0.019	12.644	0.004	0.004	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.015	0.009	13.549	0.012	0.012	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.018	0.006	17.386	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.915	0.948	20.958	-0.095	-0.095	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.051	-0.010	23.586	0.001	0.001	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.069	0.017	23.995	0.007	0.007	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.036	-0.025	25.956	-0.015	-0.015	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.021	0.020	28.439	0.008	0.008	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.063	0.028	27.490	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.002	-0.017	29.862	-0.011	-0.011	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.838	-0.889	31.046	0.012	0.012	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.028	0.013	24.452	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.049	0.008	29.033	-0.016	-0.016	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.044	0.002	30.898	-0.008	-0.008	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.005	-0.005	28.248	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.006	-0.006	28.064	-0.010	-0.010	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.026	0.012	29.197	-0.011	-0.011	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.902	0.964	32.429	0.041	0.041	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.034	-0.027	28.145	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.031	-0.001	28.968	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.031	0.011	21.885	-0.016	-0.016	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.893	-0.918	26.604	-0.067	-0.067	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.005	0.012	27.572	0.006	0.006	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.004	-0.003	23.384	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.027	-0.008	27.311	0.009	0.009	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.010	-0.027	27.127	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.834	-0.909	27.053	0.023	0.023	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.026	-0.011	23.583	0.010	0.010	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.031	-0.019	22.533	0.008	0.008	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.834	-0.919	22.595	0.097	0.097	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.053	-0.026	20.031	0.015	0.015	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.046	-0.025	17.322	0.007	0.007	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.028	0.026	18.141	0.043	0.043	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.010	-0.015	16.598	0.048	0.048	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.038	0.021	11.771	0.069	0.069	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.049	-0.014	14.480	0.083	0.083	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.027	-0.024	17.211	0.041	0.041	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.037	-0.010	8.844	-0.168	-0.168	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.054	-0.044	11.193	0.107	0.107	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.016	0.024	13.569	0.002	0.002	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.028	-0.001	14.210	-0.056	-0.056	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.054	0.038	17.831	-0.015	-0.015	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.061	0.023	19.889	-0.012	-0.012	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.021	-0.024	21.223	-0.020	-0.020	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.821	-0.901	20.908	0.151	0.151	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.017	0.014	14.642	-0.026	-0.026	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.056	-0.028	19.667	-0.037	-0.037	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.035	0.032	22.734	-0.022	-0.022	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.007	-0.007	18.944	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.013	-0.004	20.174	-0.024	-0.024	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.881	0.934	21.615	-0.034	-0.034	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.911	-0.951	23.135	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.006	-0.003	18.316	-0.015	-0.015	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.048	-0.015	22.768	-0.016	-0.016	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.076	-0.036	25.608	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.068	-0.033	25.460	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.025	0.035	24.282	-0.008	-0.008	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.024	-0.017	16.857	0.016	0.016	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.042	-0.022	20.654	-0.007	-0.007	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.016	0.012	21.776	0.003	0.003	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.884	0.962	14.941	0.149	0.149	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.007	-0.005	13.810	0.001	0.001	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.019	0.002	12.274	0.032	0.032	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.010	-0.002	7.208	-0.050	-0.050	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.050	-0.014	9.970	-0.080	-0.080	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.043	-0.034	12.084	0.063	0.063	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.004	-0.023	15.213	0.033	0.033	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.040	-0.016	18.101	0.051	0.051	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.001	-0.015	17.739	-0.027	-0.027	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.834	-0.887	14.941	-0.445	-0.445	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.736	-0.839	17.182	-0.194	-0.194	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.807	-0.898	17.849	-0.277	-0.277	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.036	-0.010	12.110	-0.070	-0.070	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.016	0.022	15.691	0.060	0.060	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.049	-0.004	15.250	-0.029	-0.029	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.004	0.005	14.788	0.020	0.020	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.749	-0.850	13.823	-0.357	-0.357	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.019	-0.006	9.773	-0.123	-0.123	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.042	0.022	9.928	-0.015	-0.015	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.939	0.978	10.717	0.325	0.325	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.012	-0.005	7.028	-0.494	-0.494	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.065	-0.039	5.940	-0.424	-0.424	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.074	-0.029	6.505	0.422	0.422	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.010	0.010	8.570	0.066	0.066	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.061	-0.033	9.076	0.101	0.101	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.941	-0.965	12.823	-0.298	-0.298	0.000	0.000	0.000	0.000
305	A	509	HOH	0	-0.044	-0.031	36.968	0.001	0.001	0.000	0.000	0.000	0.000
306	A	523	HOH	0	-0.002	-0.021	28.932	0.003	0.003	0.000	0.000	0.000	0.000
307	A	535	HOH	0	-0.002	-0.012	36.849	0.001	0.001	0.000	0.000	0.000	0.000
308	A	558	HOH	0	-0.018	-0.020	46.841	0.001	0.001	0.000	0.000	0.000	0.000
309	A	568	HOH	0	-0.026	-0.034	16.006	-0.031	-0.031	0.000	0.000	0.000	0.000
310	A	572	HOH	0	-0.009	-0.020	23.961	0.000	0.000	0.000	0.000	0.000	0.000
311	A	576	HOH	0	-0.052	-0.034	21.140	0.010	0.010	0.000	0.000	0.000	0.000
312	A	579	HOH	0	0.036	0.021	49.999	0.001	0.001	0.000	0.000	0.000	0.000
313	A	586	HOH	0	-0.051	-0.043	29.006	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	601	HOH	0	-0.005	-0.007	27.031	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	604	HOH	0	-0.034	-0.040	41.012	0.000	0.000	0.000	0.000	0.000	0.000
316	A	607	HOH	0	-0.003	-0.007	37.589	0.000	0.000	0.000	0.000	0.000	0.000
317	A	612	HOH	0	-0.054	-0.046	25.539	0.003	0.003	0.000	0.000	0.000	0.000
318	A	614	HOH	0	-0.038	-0.027	51.262	0.001	0.001	0.000	0.000	0.000	0.000
319	A	617	HOH	0	0.015	0.018	43.565	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	619	HOH	0	-0.011	-0.031	16.108	-0.020	-0.020	0.000	0.000	0.000	0.000
321	A	629	HOH	0	0.026	0.002	55.306	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	632	HOH	0	-0.060	-0.040	33.835	0.002	0.002	0.000	0.000	0.000	0.000
323	A	645	HOH	0	-0.023	-0.023	13.957	-0.049	-0.049	0.000	0.000	0.000	0.000
324	A	650	HOH	0	0.013	0.011	31.953	0.002	0.002	0.000	0.000	0.000	0.000
325	A	654	HOH	0	-0.022	-0.017	35.665	0.000	0.000	0.000	0.000	0.000	0.000
326	A	661	HOH	0	-0.004	-0.007	33.380	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	673	HOH	0	0.020	-0.002	43.313	0.001	0.001	0.000	0.000	0.000	0.000
328	A	689	HOH	0	0.005	-0.004	41.729	0.001	0.001	0.000	0.000	0.000	0.000
329	A	693	HOH	0	0.010	0.006	41.251	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	718	HOH	0	0.027	0.017	18.416	0.009	0.009	0.000	0.000	0.000	0.000
331	A	728	HOH	0	0.034	0.021	24.539	0.003	0.003	0.000	0.000	0.000	0.000
332	A	735	HOH	0	0.025	0.016	33.133	0.000	0.000	0.000	0.000	0.000	0.000
333	A	847	HOH	0	-0.033	-0.024	53.808	0.001	0.001	0.000	0.000	0.000	0.000

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