FMO DATABASE

FMODB ID: 8JY8Y

Calculation Name: 7KHP-A-Xray89

Preferred Name:

Target Type:

Ligand Name: dimethyl sulfoxide

ligand 3-letter code: DMS

PDB ID: 7KHP

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-01-18

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	361
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4537333.286065
FMO2-HF: Nuclear repulsion	4411085.899366
FMO2-HF: Total energy	-126247.386699
FMO2-MP2: Total energy	-126602.369474

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.
-19.903	-28.303	23.437	-8.959	-6.077	-0.003

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 : -0.006 / q_NPA : 0.044

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	-0.001	-0.014	3.661	-2.580	-0.511	0.002	-1.085	-0.987	0.005
4	A	4	ARG	1	0.911	0.950	6.475	1.240	1.240	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.887	0.944	9.744	0.348	0.348	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.030	0.003	8.474	0.036	0.036	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.017	0.014	13.168	0.058	0.058	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.012	0.001	15.438	-0.048	-0.048	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.020	0.004	16.124	0.012	0.012	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.019	-0.012	18.483	0.014	0.014	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.032	0.030	21.910	0.020	0.020	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.801	0.867	22.555	0.151	0.151	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.030	0.023	25.028	0.015	0.015	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.858	-0.916	23.738	-0.177	-0.177	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.054	-0.016	28.010	0.009	0.009	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.053	-0.019	30.120	0.011	0.011	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.037	0.023	30.159	0.003	0.003	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.001	-0.002	33.036	0.004	0.004	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.029	0.019	36.656	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.020	-0.015	39.063	0.004	0.004	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.019	0.007	41.906	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.064	-0.025	44.977	0.003	0.003	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.023	0.022	47.976	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.006	-0.014	48.870	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.043	-0.006	44.078	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.003	-0.008	40.604	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.033	-0.001	38.504	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.039	-0.023	34.460	0.001	0.001	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.020	-0.002	36.545	0.003	0.003	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.004	-0.001	31.063	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.031	-0.028	34.840	0.004	0.004	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.026	0.019	31.883	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.772	-0.869	35.933	-0.061	-0.061	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.839	-0.896	38.490	-0.051	-0.051	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.027	-0.020	39.927	0.003	0.003	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.012	-0.011	38.555	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.028	-0.018	36.590	0.005	0.005	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.028	0.003	37.580	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.039	0.024	37.349	0.003	0.003	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.800	0.873	39.958	0.057	0.057	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.014	-0.021	39.534	0.005	0.005	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.031	0.013	42.769	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.067	-0.032	44.498	0.002	0.002	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.038	-0.004	47.005	0.003	0.003	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.030	0.001	48.291	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.037	-0.012	48.509	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.950	-0.967	49.444	-0.039	-0.039	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.837	-0.897	50.528	-0.043	-0.043	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.023	-0.016	44.481	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.001	0.023	48.346	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.038	-0.041	49.993	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.040	0.056	48.056	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.030	0.026	51.030	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.056	-0.013	45.482	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.822	-0.905	50.576	-0.042	-0.042	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.824	-0.876	52.879	-0.033	-0.033	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.012	-0.001	51.164	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.037	-0.022	48.991	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.021	-0.012	52.283	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.762	0.858	55.773	0.034	0.034	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.839	0.930	51.061	0.044	0.044	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.021	-0.008	54.440	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.014	0.001	51.023	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.023	-0.002	50.779	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.021	0.006	52.067	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.011	0.013	46.549	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.035	0.045	45.434	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.013	0.000	41.083	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.064	-0.033	41.171	0.005	0.005	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.066	0.039	37.819	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.021	0.015	37.573	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.001	-0.020	38.089	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.018	0.010	41.055	0.004	0.004	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.024	-0.016	42.376	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.015	-0.011	40.871	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.892	0.944	44.689	0.041	0.041	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.002	0.004	45.823	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.066	-0.044	48.087	0.002	0.002	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.013	0.004	48.905	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.861	0.932	47.509	0.040	0.040	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.037	0.003	46.730	0.002	0.002	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.017	0.035	45.457	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.001	0.000	40.822	0.002	0.002	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.018	0.004	41.256	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.001	0.015	40.412	0.003	0.003	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.010	0.005	37.638	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.031	-0.021	41.014	0.004	0.004	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.890	0.947	40.365	0.056	0.056	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.003	-0.013	42.792	0.004	0.004	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.843	0.927	43.343	0.046	0.046	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.020	0.004	41.962	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.787	-0.852	45.270	-0.045	-0.045	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.070	-0.039	41.551	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.037	0.009	40.003	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.021	-0.032	33.756	0.003	0.003	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.004	0.011	36.374	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.936	0.975	30.803	0.088	0.088	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.015	0.015	31.261	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.009	0.017	27.879	0.003	0.003	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.924	0.931	28.190	0.075	0.075	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.089	-0.068	28.411	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.968	0.986	26.462	0.104	0.104	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.011	-0.002	30.085	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.009	0.002	27.200	0.005	0.005	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.821	0.892	30.615	0.075	0.075	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.036	-0.017	25.671	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.035	0.007	27.323	0.009	0.009	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.034	-0.002	26.815	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.022	0.012	23.902	0.003	0.003	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.032	0.000	22.109	-0.027	-0.027	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.009	-0.022	17.805	0.017	0.017	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.030	-0.014	20.856	0.017	0.017	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.031	0.023	19.049	-0.025	-0.025	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.000	-0.001	21.299	0.026	0.026	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.011	0.013	23.725	-0.018	-0.018	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.061	0.048	25.715	0.018	0.018	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.063	-0.013	28.083	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.024	0.001	30.263	0.007	0.007	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.008	-0.009	34.212	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	120	GLY	0	-0.004	-0.001	34.964	0.003	0.003	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.044	-0.018	32.429	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.009	-0.022	27.197	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.057	-0.026	27.831	0.001	0.001	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.002	-0.003	23.865	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.015	-0.004	19.261	0.011	0.011	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.033	-0.020	19.477	-0.024	-0.024	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.017	0.009	16.249	0.036	0.036	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.007	0.001	19.096	0.003	0.003	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.012	0.012	21.150	-0.011	-0.011	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.004	0.036	22.768	0.012	0.012	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.759	0.858	23.081	0.149	0.149	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.046	0.014	26.638	0.005	0.005	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.043	0.003	29.653	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.002	-0.009	31.012	0.005	0.005	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.019	-0.006	30.919	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.003	0.000	26.472	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.912	0.959	25.266	0.140	0.140	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.029	0.022	25.283	-0.018	-0.018	0.000	0.000	0.000	0.000
139	A	139	SER	0	0.005	0.002	26.206	0.011	0.011	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.008	0.000	27.933	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.042	0.040	31.125	0.006	0.006	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.026	0.006	34.284	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.059	0.043	36.994	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.012	0.011	32.279	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.070	-0.006	33.583	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.057	0.000	35.073	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.059	-0.020	29.656	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.007	-0.010	28.295	0.004	0.004	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.026	-0.020	25.727	-0.014	-0.014	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.059	-0.050	21.678	0.016	0.016	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.025	0.000	20.382	-0.044	-0.044	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.052	-0.015	19.932	0.020	0.020	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.871	-0.945	19.873	-0.140	-0.140	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.016	-0.001	20.708	0.019	0.019	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.831	-0.896	21.552	-0.092	-0.092	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.046	-0.011	24.140	0.004	0.004	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.025	0.016	24.554	-0.012	-0.012	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.024	-0.013	25.069	0.019	0.019	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.068	0.033	25.997	-0.016	-0.016	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.000	0.030	26.255	0.004	0.004	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.017	0.021	28.171	0.006	0.006	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.039	0.044	30.022	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.014	0.015	31.380	0.003	0.003	0.000	0.000	0.000	0.000
164	A	164	HIS	0	0.013	0.004	33.164	0.008	0.008	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.039	-0.011	35.623	0.005	0.005	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.841	-0.901	34.285	-0.103	-0.103	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.012	0.000	35.368	0.006	0.006	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.030	-0.003	36.920	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.033	-0.014	34.847	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.035	0.027	33.768	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.032	0.006	30.235	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.082	-0.052	30.319	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.054	0.018	31.951	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.024	-0.005	33.695	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.019	0.003	34.281	0.002	0.002	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.713	-0.842	32.598	-0.086	-0.086	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.031	-0.032	31.472	0.003	0.003	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.865	-0.904	34.900	-0.059	-0.059	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.007	0.012	37.147	0.005	0.005	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.042	-0.033	37.668	0.006	0.006	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.061	0.010	36.517	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.090	-0.023	30.519	0.003	0.003	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.042	0.012	34.503	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.070	-0.035	36.311	0.002	0.002	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.017	0.000	34.884	0.003	0.003	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.030	0.020	40.184	0.001	0.001	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.694	-0.782	41.528	-0.061	-0.061	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.869	0.931	42.980	0.048	0.048	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.025	0.009	44.615	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.023	-0.014	45.318	0.004	0.004	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.007	0.000	44.947	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.011	0.017	41.291	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.001	-0.006	39.669	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.026	0.019	34.560	0.001	0.001	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.018	0.011	36.420	0.003	0.003	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.018	-0.008	33.717	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.844	-0.913	28.785	-0.119	-0.119	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.003	-0.023	29.013	0.002	0.002	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.045	-0.024	22.769	-0.011	-0.011	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.005	0.000	22.288	0.012	0.012	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.038	-0.014	21.735	-0.020	-0.020	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.025	0.011	20.613	-0.008	-0.008	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.003	0.001	18.157	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.015	0.031	16.870	-0.036	-0.036	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.008	-0.002	16.253	-0.016	-0.016	0.000	0.000	0.000	0.000
206	A	206	ALA	0	-0.006	0.004	14.934	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.023	0.018	12.007	-0.019	-0.019	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.008	0.009	11.376	-0.054	-0.054	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.007	-0.033	11.576	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.032	0.016	8.475	0.006	0.006	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.000	-0.007	7.114	-0.185	-0.185	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.026	-0.020	7.206	0.041	0.041	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.063	-0.022	5.484	0.106	0.106	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.034	-0.033	2.585	-5.060	-2.571	1.302	-1.600	-2.191	-0.020
215	A	215	GLY	0	0.006	0.019	3.960	0.542	0.706	0.001	-0.064	-0.100	0.000
216	A	216	ASP	-1	-0.794	-0.856	6.716	0.197	0.197	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.973	0.955	8.854	-0.243	-0.243	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.103	-0.046	11.953	0.000	0.000	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.012	0.008	11.785	0.005	0.005	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.003	0.016	13.804	-0.010	-0.010	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.065	-0.039	17.350	0.018	0.018	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.972	0.971	20.800	-0.037	-0.037	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.043	-0.001	23.578	0.001	0.001	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.051	0.007	24.238	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.069	-0.033	25.990	0.001	0.001	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.006	-0.022	28.241	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.072	0.019	27.731	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.006	-0.003	29.850	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.856	-0.907	30.830	-0.019	-0.019	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.009	-0.005	23.918	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.033	0.001	28.635	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.003	0.009	30.515	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.039	-0.017	28.507	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.017	0.002	27.310	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.036	0.006	28.604	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.885	0.966	31.811	0.036	0.036	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.041	-0.033	27.503	0.004	0.004	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.016	-0.001	28.347	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	239	TYR	0	-0.003	-0.004	22.096	-0.013	-0.013	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.853	-0.890	26.808	-0.078	-0.078	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.007	0.009	27.913	0.001	0.001	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.021	-0.009	23.681	-0.007	-0.007	0.000	0.000	0.000	0.000
243	A	243	THR	0	-0.022	-0.049	27.541	0.006	0.006	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.003	-0.021	27.447	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.810	-0.880	27.573	-0.056	-0.056	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.001	-0.003	23.983	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.014	-0.012	22.919	-0.008	-0.008	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.847	-0.913	23.117	-0.038	-0.038	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.053	-0.028	20.389	0.001	0.001	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.012	-0.003	17.697	-0.012	-0.012	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.032	0.024	18.508	0.004	0.004	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.043	-0.032	16.992	0.013	0.013	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.014	0.021	12.213	0.015	0.015	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.038	-0.023	14.787	0.017	0.017	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.005	-0.014	17.139	0.017	0.017	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.047	-0.017	9.163	-0.022	-0.022	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.051	-0.051	11.154	0.035	0.035	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.003	0.016	13.525	0.015	0.015	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.009	0.002	14.453	0.005	0.005	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.058	0.063	17.850	-0.018	-0.018	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.072	0.030	20.320	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.007	0.001	21.389	-0.007	-0.007	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.814	-0.898	20.752	0.003	0.003	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.010	0.010	14.272	0.002	0.002	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.055	-0.033	19.317	-0.009	-0.009	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.008	0.012	22.431	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.039	-0.018	18.568	0.007	0.007	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.014	0.012	19.550	0.000	0.000	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.904	0.941	21.050	0.023	0.023	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.909	-0.957	22.499	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.020	-0.011	17.253	0.002	0.002	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.044	-0.021	21.846	0.000	0.000	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.054	-0.001	24.612	0.000	0.000	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.046	-0.030	24.774	0.000	0.000	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.012	0.032	23.318	0.003	0.003	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.042	-0.036	15.838	0.002	0.002	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.007	-0.006	19.907	0.007	0.007	0.000	0.000	0.000	0.000
278	A	278	GLY	0	-0.022	-0.001	20.821	0.012	0.012	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.859	0.924	13.124	-0.124	-0.124	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.001	-0.004	12.591	-0.009	-0.009	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.007	0.004	11.089	0.053	0.053	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.016	0.002	6.232	-0.058	-0.058	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.040	-0.017	9.200	-0.075	-0.075	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.033	-0.036	11.719	0.025	0.025	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.014	-0.006	14.567	0.025	0.025	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.031	-0.013	17.577	0.021	0.021	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.008	-0.004	16.882	-0.021	-0.021	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.847	-0.889	14.157	-0.286	-0.286	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.759	-0.820	17.013	-0.183	-0.183	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.772	-0.880	17.841	-0.223	-0.223	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.035	-0.008	11.821	-0.043	-0.043	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.007	-0.001	15.595	0.020	0.020	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.047	-0.004	15.033	-0.043	-0.043	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.036	0.017	14.522	-0.021	-0.021	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.718	-0.799	13.495	-0.360	-0.360	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.004	0.007	9.523	-0.100	-0.100	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.039	0.028	9.530	-0.073	-0.073	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.861	0.924	10.708	0.346	0.346	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.008	-0.005	6.813	-0.372	-0.372	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.052	-0.030	5.705	-0.285	-0.285	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.050	-0.031	6.755	0.450	0.450	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.022	0.010	8.822	0.105	0.105	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.042	-0.019	9.609	0.063	0.063	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.052	-0.015	13.245	-0.064	-0.064	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.004	-0.016	15.228	0.019	0.019	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.774	-0.850	18.824	-0.151	-0.151	0.000	0.000	0.000	0.000
307	A	502	HOH	0	-0.023	-0.039	45.714	0.000	0.000	0.000	0.000	0.000	0.000
308	A	503	HOH	0	-0.042	-0.041	40.906	0.000	0.000	0.000	0.000	0.000	0.000
309	A	504	HOH	0	-0.060	-0.054	28.924	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	505	HOH	0	0.017	0.016	19.663	-0.005	-0.005	0.000	0.000	0.000	0.000
311	A	508	HOH	0	0.000	-0.016	46.868	0.000	0.000	0.000	0.000	0.000	0.000
312	A	509	HOH	0	-0.004	-0.006	10.420	-0.034	-0.034	0.000	0.000	0.000	0.000
313	A	510	HOH	0	-0.030	-0.026	18.573	-0.014	-0.014	0.000	0.000	0.000	0.000
314	A	511	HOH	0	-0.003	-0.008	48.776	0.000	0.000	0.000	0.000	0.000	0.000
315	A	512	HOH	0	-0.004	-0.044	43.075	0.000	0.000	0.000	0.000	0.000	0.000
316	A	514	HOH	0	-0.002	0.002	37.715	0.000	0.000	0.000	0.000	0.000	0.000
317	A	515	HOH	0	-0.016	-0.027	28.894	0.002	0.002	0.000	0.000	0.000	0.000
318	A	516	HOH	0	-0.005	-0.002	46.127	0.000	0.000	0.000	0.000	0.000	0.000
319	A	517	HOH	0	0.018	0.009	43.273	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	518	HOH	0	-0.009	-0.025	25.118	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	520	HOH	0	-0.020	-0.029	37.207	0.000	0.000	0.000	0.000	0.000	0.000
322	A	521	HOH	0	-0.047	-0.050	23.882	0.006	0.006	0.000	0.000	0.000	0.000
323	A	522	HOH	0	-0.061	-0.053	21.066	0.006	0.006	0.000	0.000	0.000	0.000
324	A	523	HOH	0	-0.001	-0.004	28.898	0.000	0.000	0.000	0.000	0.000	0.000
325	A	524	HOH	0	-0.037	-0.032	36.758	0.001	0.001	0.000	0.000	0.000	0.000
326	A	525	HOH	0	-0.028	-0.035	31.317	0.002	0.002	0.000	0.000	0.000	0.000
327	A	526	HOH	0	-0.001	-0.004	13.662	-0.044	-0.044	0.000	0.000	0.000	0.000
328	A	527	HOH	0	-0.048	-0.047	11.304	0.021	0.021	0.000	0.000	0.000	0.000
329	A	528	HOH	0	-0.021	-0.022	21.457	0.010	0.010	0.000	0.000	0.000	0.000
330	A	529	HOH	0	-0.008	-0.012	28.687	0.001	0.001	0.000	0.000	0.000	0.000
331	A	531	HOH	0	-0.038	-0.045	15.727	-0.020	-0.020	0.000	0.000	0.000	0.000
332	A	532	HOH	0	0.011	-0.014	19.945	-0.012	-0.012	0.000	0.000	0.000	0.000
333	A	533	HOH	0	0.029	0.015	34.792	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	534	HOH	0	-0.022	-0.031	33.132	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	536	HOH	0	-0.008	-0.046	1.756	-12.723	-25.845	22.132	-6.210	-2.799	0.012
336	A	537	HOH	0	-0.017	-0.010	11.836	-0.054	-0.054	0.000	0.000	0.000	0.000
337	A	538	HOH	0	-0.020	-0.047	16.306	-0.011	-0.011	0.000	0.000	0.000	0.000
338	A	539	HOH	0	-0.033	-0.032	7.374	0.062	0.062	0.000	0.000	0.000	0.000
339	A	541	HOH	0	-0.050	-0.042	50.515	0.000	0.000	0.000	0.000	0.000	0.000
340	A	543	HOH	0	0.016	0.006	45.674	0.000	0.000	0.000	0.000	0.000	0.000
341	A	544	HOH	0	0.034	0.022	13.032	0.005	0.005	0.000	0.000	0.000	0.000
342	A	545	HOH	0	-0.006	-0.012	41.663	0.000	0.000	0.000	0.000	0.000	0.000
343	A	546	HOH	0	-0.043	-0.036	28.862	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	547	HOH	0	-0.012	-0.013	39.956	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	548	HOH	0	-0.010	-0.007	48.485	0.000	0.000	0.000	0.000	0.000	0.000
346	A	549	HOH	0	-0.053	-0.033	33.490	0.002	0.002	0.000	0.000	0.000	0.000
347	A	550	HOH	0	0.010	0.010	13.273	-0.003	-0.003	0.000	0.000	0.000	0.000
348	A	551	HOH	0	-0.021	-0.018	26.680	0.001	0.001	0.000	0.000	0.000	0.000
349	A	552	HOH	0	0.031	0.016	19.256	-0.006	-0.006	0.000	0.000	0.000	0.000
350	A	553	HOH	0	0.037	0.019	12.020	-0.035	-0.035	0.000	0.000	0.000	0.000
351	A	554	HOH	0	0.007	0.012	57.593	0.000	0.000	0.000	0.000	0.000	0.000
352	A	556	HOH	0	0.044	0.005	38.398	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	557	HOH	0	0.001	-0.009	41.122	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	558	HOH	0	0.051	0.030	36.708	0.001	0.001	0.000	0.000	0.000	0.000
355	A	560	HOH	0	-0.019	-0.016	32.741	0.000	0.000	0.000	0.000	0.000	0.000
356	A	564	HOH	0	0.029	0.014	16.517	0.015	0.015	0.000	0.000	0.000	0.000
357	A	566	HOH	0	0.013	-0.001	14.312	0.003	0.003	0.000	0.000	0.000	0.000
358	A	569	HOH	0	0.007	0.005	37.906	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	572	HOH	0	-0.025	-0.029	52.275	0.001	0.001	0.000	0.000	0.000	0.000
360	A	573	HOH	0	-0.025	-0.036	40.580	0.000	0.000	0.000	0.000	0.000	0.000
361	A	574	HOH	0	-0.013	-0.013	46.200	-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 )