FMO DATABASE

FMODB ID: JM9R9

Calculation Name: 6YHU-AB-Xray119

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 6YHU

Chain ID: AB

ChEMBL ID:

UniProt ID: P0DTC1

Base Structure: X-ray

Registration Date: 2020-05-12

Reference: Y.Handa, K. Kato, Y. Kawashima, K. Fukuzawa et.al., FMO calculation for SARS Cov-2 related proteins. To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	All crystal waters in PDB.
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	249
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2183275.326925
FMO2-HF: Nuclear repulsion	2103978.5654
FMO2-HF: Total energy	-79296.761525
FMO2-MP2: Total energy	-79520.205025

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.
-41.32	-36.558	0.674	-2.269	-3.168	-0.016

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 : 1 / q_Mulliken : 0.877 / q_NPA : 0.923

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	MET	0	0.011	0.011	2.508	7.451	10.045	0.204	-1.185	-1.613	-0.006
4	A	4	SER	0	0.022	0.003	2.795	1.735	3.465	0.470	-0.880	-1.320	-0.009
5	A	5	ASP	-1	-0.842	-0.921	3.705	-46.512	-46.074	0.000	-0.204	-0.235	-0.001
6	A	6	VAL	0	0.019	0.028	6.421	6.348	6.348	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.810	0.911	7.523	36.473	36.473	0.000	0.000	0.000	0.000
8	A	8	CYS	0	0.017	0.012	8.683	3.844	3.844	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.026	-0.032	10.001	3.108	3.108	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.008	-0.006	12.375	2.440	2.440	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.017	0.018	13.626	1.627	1.627	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.005	0.002	14.340	1.677	1.677	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.008	0.006	16.433	1.240	1.240	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.014	0.012	18.271	1.037	1.037	0.000	0.000	0.000	0.000
15	A	15	SER	0	0.041	0.031	19.528	1.164	1.164	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.030	-0.030	20.109	0.852	0.852	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.021	0.011	21.925	0.777	0.777	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.009	0.013	23.941	0.077	0.077	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.025	0.007	24.570	0.739	0.739	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.056	-0.022	25.753	0.502	0.502	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.901	0.961	28.814	10.236	10.236	0.000	0.000	0.000	0.000
22	A	22	VAL	0	0.099	0.049	26.923	0.359	0.359	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.818	-0.889	28.113	-11.131	-11.131	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.054	-0.028	30.298	0.327	0.327	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.068	-0.013	31.635	0.391	0.391	0.000	0.000	0.000	0.000
26	A	26	SER	0	0.050	0.023	31.157	-0.233	-0.233	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.992	0.983	30.755	8.572	8.572	0.000	0.000	0.000	0.000
28	A	28	LEU	0	0.033	0.023	27.516	-0.256	-0.256	0.000	0.000	0.000	0.000
29	A	29	TRP	0	0.066	0.037	23.987	-0.593	-0.593	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.030	0.015	25.612	-0.527	-0.527	0.000	0.000	0.000	0.000
31	A	31	GLN	0	0.017	0.012	25.198	-0.592	-0.592	0.000	0.000	0.000	0.000
32	A	32	CYS	0	-0.013	-0.001	22.432	-0.620	-0.620	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.019	0.008	20.882	-0.897	-0.897	0.000	0.000	0.000	0.000
34	A	34	GLN	0	-0.007	0.009	20.473	-0.288	-0.288	0.000	0.000	0.000	0.000
35	A	35	LEU	0	0.000	0.001	18.974	-0.711	-0.711	0.000	0.000	0.000	0.000
36	A	36	HIS	0	-0.002	-0.016	16.614	-1.769	-1.769	0.000	0.000	0.000	0.000
37	A	37	ASN	0	-0.024	-0.019	15.662	-1.758	-1.758	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.770	-0.859	15.872	-17.028	-17.028	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.034	-0.012	11.585	-1.530	-1.530	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.018	-0.012	11.249	-3.092	-3.092	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.020	-0.002	11.465	-1.681	-1.681	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.010	0.025	10.794	0.089	0.089	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.844	0.913	9.742	17.602	17.602	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.849	-0.935	9.397	-25.157	-25.157	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.045	-0.010	6.932	0.026	0.026	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.016	0.008	9.658	0.508	0.508	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.769	-0.857	13.189	-19.919	-19.919	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.032	-0.026	10.191	0.796	0.796	0.000	0.000	0.000	0.000
49	A	49	PHE	0	0.015	-0.026	9.131	-0.189	-0.189	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.800	-0.855	13.365	-15.129	-15.129	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.855	0.914	15.529	17.620	17.620	0.000	0.000	0.000	0.000
52	A	52	MET	0	-0.015	-0.013	12.832	0.881	0.881	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.033	0.027	16.073	0.706	0.706	0.000	0.000	0.000	0.000
54	A	54	SER	0	0.022	0.000	18.879	0.606	0.606	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.022	0.006	17.166	0.706	0.706	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.007	-0.011	17.936	0.530	0.530	0.000	0.000	0.000	0.000
57	A	57	SER	0	-0.012	-0.015	20.586	0.857	0.857	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.036	0.007	23.602	0.666	0.666	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.015	-0.005	21.503	0.497	0.497	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.013	-0.007	22.221	0.399	0.399	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.038	0.007	25.876	0.499	0.499	0.000	0.000	0.000	0.000
62	A	62	MET	0	-0.050	-0.015	28.436	0.374	0.374	0.000	0.000	0.000	0.000
63	A	63	GLN	0	0.085	0.040	29.916	-0.036	-0.036	0.000	0.000	0.000	0.000
64	A	64	GLY	0	-0.017	-0.002	31.766	0.143	0.143	0.000	0.000	0.000	0.000
65	A	65	ALA	0	-0.043	-0.009	27.962	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.025	-0.012	23.725	-0.293	-0.293	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.861	-0.921	26.764	-10.585	-10.585	0.000	0.000	0.000	0.000
68	A	68	ILE	0	0.057	0.020	26.147	-0.483	-0.483	0.000	0.000	0.000	0.000
69	A	69	ASN	0	-0.053	-0.040	26.610	-0.143	-0.143	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.774	0.903	22.215	11.893	11.893	0.000	0.000	0.000	0.000
71	A	71	LEU	-1	-0.867	-0.906	21.452	-14.603	-14.603	0.000	0.000	0.000	0.000
72	B	76	SER	1	0.803	0.882	32.965	8.836	8.836	0.000	0.000	0.000	0.000
73	B	77	GLU	-1	-0.753	-0.884	33.393	-8.800	-8.800	0.000	0.000	0.000	0.000
74	B	78	ASP	-1	-0.766	-0.858	33.835	-8.894	-8.894	0.000	0.000	0.000	0.000
75	B	79	LYS	1	0.905	0.944	29.038	9.922	9.922	0.000	0.000	0.000	0.000
76	B	80	ARG	1	1.014	0.997	29.229	8.847	8.847	0.000	0.000	0.000	0.000
77	B	81	ALA	0	0.039	0.044	28.566	-0.312	-0.312	0.000	0.000	0.000	0.000
78	B	82	LYS	1	0.941	0.956	27.919	9.203	9.203	0.000	0.000	0.000	0.000
79	B	83	VAL	0	0.009	0.008	23.925	-0.397	-0.397	0.000	0.000	0.000	0.000
80	B	84	THR	0	0.031	0.017	23.632	-0.426	-0.426	0.000	0.000	0.000	0.000
81	B	85	SER	0	-0.015	-0.004	23.834	-0.555	-0.555	0.000	0.000	0.000	0.000
82	B	86	ALA	0	0.042	0.017	21.833	-0.396	-0.396	0.000	0.000	0.000	0.000
83	B	87	MET	0	-0.020	0.004	19.243	-0.773	-0.773	0.000	0.000	0.000	0.000
84	B	88	GLN	0	0.064	0.036	18.797	-0.746	-0.746	0.000	0.000	0.000	0.000
85	B	89	THR	0	-0.010	-0.001	19.284	-0.341	-0.341	0.000	0.000	0.000	0.000
86	B	90	MET	0	-0.033	0.002	14.397	-1.074	-1.074	0.000	0.000	0.000	0.000
87	B	91	LEU	0	0.035	0.020	14.691	-1.401	-1.401	0.000	0.000	0.000	0.000
88	B	92	PHE	0	0.088	0.033	14.956	-1.356	-1.356	0.000	0.000	0.000	0.000
89	B	93	THR	0	-0.047	-0.023	13.275	-0.384	-0.384	0.000	0.000	0.000	0.000
90	B	94	MET	0	-0.044	-0.014	7.863	-1.155	-1.155	0.000	0.000	0.000	0.000
91	B	95	LEU	0	0.014	0.006	10.767	-2.371	-2.371	0.000	0.000	0.000	0.000
92	B	96	ARG	1	0.930	0.971	12.868	15.284	15.284	0.000	0.000	0.000	0.000
93	B	97	LYS	1	0.863	0.949	6.368	32.085	32.085	0.000	0.000	0.000	0.000
94	B	98	LEU	0	-0.063	-0.026	7.592	-3.018	-3.018	0.000	0.000	0.000	0.000
95	B	99	ASP	-1	-0.833	-0.889	9.664	-23.252	-23.252	0.000	0.000	0.000	0.000
96	B	100	ASN	0	0.008	0.012	12.410	0.995	0.995	0.000	0.000	0.000	0.000
97	B	101	ASP	-1	-0.701	-0.796	13.856	-18.078	-18.078	0.000	0.000	0.000	0.000
98	B	102	ALA	0	0.028	0.028	16.976	0.976	0.976	0.000	0.000	0.000	0.000
99	B	103	LEU	0	-0.030	-0.036	13.904	0.760	0.760	0.000	0.000	0.000	0.000
100	B	104	ASN	0	0.000	-0.005	15.541	0.469	0.469	0.000	0.000	0.000	0.000
101	B	105	ASN	0	-0.044	-0.012	18.705	1.001	1.001	0.000	0.000	0.000	0.000
102	B	106	ILE	0	0.011	-0.001	20.507	0.620	0.620	0.000	0.000	0.000	0.000
103	B	107	ILE	0	-0.007	0.002	17.764	0.384	0.384	0.000	0.000	0.000	0.000
104	B	108	ASN	0	0.009	0.002	22.058	0.259	0.259	0.000	0.000	0.000	0.000
105	B	109	ASN	0	0.013	0.013	24.129	0.795	0.795	0.000	0.000	0.000	0.000
106	B	110	ALA	0	0.028	0.023	24.980	0.499	0.499	0.000	0.000	0.000	0.000
107	B	111	ARG	1	0.798	0.899	22.324	13.302	13.302	0.000	0.000	0.000	0.000
108	B	112	ASP	-1	-0.917	-0.948	27.244	-10.635	-10.635	0.000	0.000	0.000	0.000
109	B	113	GLY	0	-0.013	0.001	29.928	0.416	0.416	0.000	0.000	0.000	0.000
110	B	114	CYS	0	-0.071	-0.015	29.802	0.177	0.177	0.000	0.000	0.000	0.000
111	B	115	VAL	0	0.033	0.030	28.252	-0.574	-0.574	0.000	0.000	0.000	0.000
112	B	116	PRO	0	-0.036	0.004	26.291	0.324	0.324	0.000	0.000	0.000	0.000
113	B	117	LEU	0	0.009	-0.007	29.534	0.065	0.065	0.000	0.000	0.000	0.000
114	B	118	ASN	0	-0.037	-0.026	30.637	-0.068	-0.068	0.000	0.000	0.000	0.000
115	B	119	ILE	0	-0.020	-0.008	23.846	-0.240	-0.240	0.000	0.000	0.000	0.000
116	B	120	ILE	0	0.050	0.022	23.098	0.370	0.370	0.000	0.000	0.000	0.000
117	B	121	PRO	0	-0.023	0.019	24.625	-0.482	-0.482	0.000	0.000	0.000	0.000
118	B	122	LEU	0	-0.016	-0.014	20.963	-0.373	-0.373	0.000	0.000	0.000	0.000
119	B	123	THR	0	0.013	0.000	23.996	-0.180	-0.180	0.000	0.000	0.000	0.000
120	B	124	THR	0	0.031	0.012	26.670	0.123	0.123	0.000	0.000	0.000	0.000
121	B	125	ALA	0	-0.027	0.004	29.790	0.363	0.363	0.000	0.000	0.000	0.000
122	B	126	ALA	0	-0.022	0.002	29.201	0.342	0.342	0.000	0.000	0.000	0.000
123	B	127	LYS	1	1.005	0.997	30.803	8.596	8.596	0.000	0.000	0.000	0.000
124	B	128	LEU	0	0.003	0.006	27.648	-0.153	-0.153	0.000	0.000	0.000	0.000
125	B	129	MET	0	-0.031	-0.010	30.833	0.402	0.402	0.000	0.000	0.000	0.000
126	B	130	VAL	0	0.011	0.016	29.544	-0.317	-0.317	0.000	0.000	0.000	0.000
127	B	131	VAL	0	0.006	0.009	32.410	0.353	0.353	0.000	0.000	0.000	0.000
128	B	132	ILE	0	0.002	-0.014	33.500	-0.307	-0.307	0.000	0.000	0.000	0.000
129	B	133	PRO	0	0.014	0.009	34.027	0.335	0.335	0.000	0.000	0.000	0.000
130	B	134	ASP	-1	-0.784	-0.880	36.750	-8.545	-8.545	0.000	0.000	0.000	0.000
131	B	135	TYR	0	0.073	0.030	37.937	-0.183	-0.183	0.000	0.000	0.000	0.000
132	B	136	ASN	0	-0.040	-0.016	34.546	-0.013	-0.013	0.000	0.000	0.000	0.000
133	B	137	THR	0	-0.001	-0.022	32.319	-0.296	-0.296	0.000	0.000	0.000	0.000
134	B	138	TYR	0	0.005	0.005	34.125	-0.208	-0.208	0.000	0.000	0.000	0.000
135	B	139	LYS	1	0.933	0.964	36.063	8.079	8.079	0.000	0.000	0.000	0.000
136	B	140	ASN	0	-0.026	-0.006	31.728	0.098	0.098	0.000	0.000	0.000	0.000
137	B	141	THR	0	-0.061	-0.039	29.988	-0.223	-0.223	0.000	0.000	0.000	0.000
138	B	142	CYS	0	-0.065	-0.011	32.154	-0.183	-0.183	0.000	0.000	0.000	0.000
139	B	143	ASP	-1	-0.928	-0.945	34.933	-8.630	-8.630	0.000	0.000	0.000	0.000
140	B	144	GLY	0	0.026	0.014	36.417	-0.068	-0.068	0.000	0.000	0.000	0.000
141	B	145	THR	0	-0.053	-0.057	37.227	0.085	0.085	0.000	0.000	0.000	0.000
142	B	146	THR	0	-0.013	0.004	31.768	-0.167	-0.167	0.000	0.000	0.000	0.000
143	B	147	PHE	0	0.029	-0.001	30.158	0.006	0.006	0.000	0.000	0.000	0.000
144	B	148	THR	0	-0.008	-0.020	26.901	-0.438	-0.438	0.000	0.000	0.000	0.000
145	B	149	TYR	0	0.041	0.022	26.214	-0.015	-0.015	0.000	0.000	0.000	0.000
146	B	150	ALA	0	0.017	0.010	21.743	-0.223	-0.223	0.000	0.000	0.000	0.000
147	B	151	SER	0	-0.093	-0.046	19.803	-0.982	-0.982	0.000	0.000	0.000	0.000
148	B	152	ALA	0	0.033	0.025	21.915	-0.380	-0.380	0.000	0.000	0.000	0.000
149	B	153	LEU	0	0.012	0.000	24.270	0.415	0.415	0.000	0.000	0.000	0.000
150	B	154	TRP	0	-0.018	-0.023	24.737	-0.051	-0.051	0.000	0.000	0.000	0.000
151	B	155	GLU	-1	-0.816	-0.876	30.362	-8.763	-8.763	0.000	0.000	0.000	0.000
152	B	156	ILE	0	0.006	-0.011	33.970	-0.031	-0.031	0.000	0.000	0.000	0.000
153	B	157	GLN	0	-0.138	-0.073	35.940	0.343	0.343	0.000	0.000	0.000	0.000
154	B	158	GLN	0	-0.023	-0.016	38.413	0.239	0.239	0.000	0.000	0.000	0.000
155	B	159	VAL	0	0.015	0.010	38.869	-0.286	-0.286	0.000	0.000	0.000	0.000
156	B	160	VAL	0	-0.040	0.005	40.771	0.243	0.243	0.000	0.000	0.000	0.000
157	B	161	ASP	-1	-0.671	-0.808	41.804	-7.198	-7.198	0.000	0.000	0.000	0.000
158	B	162	ALA	0	0.011	0.011	43.264	-0.064	-0.064	0.000	0.000	0.000	0.000
159	B	163	ASP	-1	-0.927	-0.936	44.210	-6.680	-6.680	0.000	0.000	0.000	0.000
160	B	164	SER	0	-0.126	-0.069	44.453	0.046	0.046	0.000	0.000	0.000	0.000
161	B	165	LYS	1	0.895	0.956	45.474	6.463	6.463	0.000	0.000	0.000	0.000
162	B	166	ILE	0	-0.055	-0.045	45.316	-0.130	-0.130	0.000	0.000	0.000	0.000
163	B	167	VAL	0	0.021	0.011	44.106	0.144	0.144	0.000	0.000	0.000	0.000
164	B	168	GLN	0	-0.006	0.018	44.289	-0.311	-0.311	0.000	0.000	0.000	0.000
165	B	169	LEU	0	0.059	0.010	39.659	0.004	0.004	0.000	0.000	0.000	0.000
166	B	170	SER	0	-0.030	-0.011	43.519	-0.038	-0.038	0.000	0.000	0.000	0.000
167	B	171	GLU	-1	-0.802	-0.857	46.553	-6.602	-6.602	0.000	0.000	0.000	0.000
168	B	172	ILE	0	-0.015	0.016	41.290	0.045	0.045	0.000	0.000	0.000	0.000
169	B	173	SER	0	0.004	-0.006	44.071	-0.092	-0.092	0.000	0.000	0.000	0.000
170	B	174	MET	0	0.031	0.006	44.955	-0.061	-0.061	0.000	0.000	0.000	0.000
171	B	175	ASP	-1	-0.846	-0.897	45.906	-6.484	-6.484	0.000	0.000	0.000	0.000
172	B	176	ASN	0	-0.053	-0.045	48.638	0.213	0.213	0.000	0.000	0.000	0.000
173	B	177	SER	0	0.006	0.022	44.602	-0.011	-0.011	0.000	0.000	0.000	0.000
174	B	178	PRO	0	-0.022	-0.011	46.600	-0.057	-0.057	0.000	0.000	0.000	0.000
175	B	179	ASN	0	-0.050	-0.012	48.667	0.126	0.126	0.000	0.000	0.000	0.000
176	B	180	LEU	0	-0.007	0.013	44.894	0.021	0.021	0.000	0.000	0.000	0.000
177	B	181	ALA	0	-0.016	0.004	46.546	-0.009	-0.009	0.000	0.000	0.000	0.000
178	B	182	TRP	0	-0.012	0.002	39.400	-0.247	-0.247	0.000	0.000	0.000	0.000
179	B	183	PRO	0	-0.025	-0.028	38.298	0.101	0.101	0.000	0.000	0.000	0.000
180	B	184	LEU	0	0.017	0.020	39.405	0.125	0.125	0.000	0.000	0.000	0.000
181	B	185	ILE	0	-0.026	-0.006	36.133	-0.330	-0.330	0.000	0.000	0.000	0.000
182	B	186	VAL	0	0.034	0.029	34.430	0.242	0.242	0.000	0.000	0.000	0.000
183	B	187	THR	0	-0.021	-0.037	34.635	-0.339	-0.339	0.000	0.000	0.000	0.000
184	B	188	ALA	0	0.021	0.011	32.108	0.187	0.187	0.000	0.000	0.000	0.000
185	B	189	LEU	0	-0.045	-0.012	31.492	-0.206	-0.206	0.000	0.000	0.000	0.000
186	B	190	ARG	1	0.794	0.886	21.465	14.311	14.311	0.000	0.000	0.000	0.000
187	B	191	ALA	0	-0.005	-0.018	28.703	0.216	0.216	0.000	0.000	0.000	0.000
188	B	192	ASN	-1	-0.862	-0.910	23.949	-13.311	-13.311	0.000	0.000	0.000	0.000
189	A	101	HOH	0	0.012	-0.008	21.936	-0.223	-0.223	0.000	0.000	0.000	0.000
190	A	102	HOH	0	-0.033	-0.025	28.441	-0.063	-0.063	0.000	0.000	0.000	0.000
191	A	103	HOH	0	-0.045	-0.038	18.755	-0.048	-0.048	0.000	0.000	0.000	0.000
192	A	104	HOH	0	-0.037	-0.039	28.671	0.059	0.059	0.000	0.000	0.000	0.000
193	A	105	HOH	0	-0.047	-0.041	30.243	-0.071	-0.071	0.000	0.000	0.000	0.000
194	A	106	HOH	0	-0.025	-0.021	20.901	0.031	0.031	0.000	0.000	0.000	0.000
195	A	107	HOH	0	-0.009	-0.019	28.151	0.068	0.068	0.000	0.000	0.000	0.000
196	A	108	HOH	0	-0.032	-0.023	23.126	0.216	0.216	0.000	0.000	0.000	0.000
197	A	109	HOH	0	-0.009	-0.007	25.170	-0.096	-0.096	0.000	0.000	0.000	0.000
198	A	110	HOH	0	-0.055	-0.042	31.749	0.129	0.129	0.000	0.000	0.000	0.000
199	A	111	HOH	0	-0.022	-0.026	19.131	0.148	0.148	0.000	0.000	0.000	0.000
200	A	112	HOH	0	-0.020	-0.017	31.154	-0.019	-0.019	0.000	0.000	0.000	0.000
201	A	113	HOH	0	-0.014	-0.006	27.695	-0.083	-0.083	0.000	0.000	0.000	0.000
202	A	114	HOH	0	-0.047	-0.039	14.931	0.212	0.212	0.000	0.000	0.000	0.000
203	A	115	HOH	0	-0.018	-0.016	29.298	0.145	0.145	0.000	0.000	0.000	0.000
204	A	116	HOH	0	0.036	0.013	33.574	-0.066	-0.066	0.000	0.000	0.000	0.000
205	A	117	HOH	0	0.006	0.003	29.926	0.136	0.136	0.000	0.000	0.000	0.000
206	A	118	HOH	0	-0.009	-0.016	23.502	-0.276	-0.276	0.000	0.000	0.000	0.000
207	A	119	HOH	0	-0.012	-0.014	31.497	0.068	0.068	0.000	0.000	0.000	0.000
208	B	201	HOH	0	-0.010	-0.023	17.241	0.129	0.129	0.000	0.000	0.000	0.000
209	B	202	HOH	0	-0.017	-0.006	14.073	-0.189	-0.189	0.000	0.000	0.000	0.000
210	B	203	HOH	0	0.000	0.002	39.010	-0.018	-0.018	0.000	0.000	0.000	0.000
211	B	204	HOH	0	-0.014	-0.002	32.222	-0.171	-0.171	0.000	0.000	0.000	0.000
212	B	205	HOH	0	-0.003	-0.020	27.410	-0.211	-0.211	0.000	0.000	0.000	0.000
213	B	206	HOH	0	-0.035	-0.027	25.330	0.211	0.211	0.000	0.000	0.000	0.000
214	B	207	HOH	0	-0.014	-0.042	26.551	-0.188	-0.188	0.000	0.000	0.000	0.000
215	B	208	HOH	0	-0.051	-0.042	50.852	0.058	0.058	0.000	0.000	0.000	0.000
216	B	209	HOH	0	-0.027	-0.023	41.897	-0.011	-0.011	0.000	0.000	0.000	0.000
217	B	210	HOH	0	-0.028	-0.029	50.317	-0.006	-0.006	0.000	0.000	0.000	0.000
218	B	211	HOH	0	0.010	-0.003	28.760	0.005	0.005	0.000	0.000	0.000	0.000
219	B	212	HOH	0	-0.078	-0.055	16.912	0.032	0.032	0.000	0.000	0.000	0.000
220	B	213	HOH	0	0.022	0.008	43.949	-0.009	-0.009	0.000	0.000	0.000	0.000
221	B	214	HOH	0	-0.025	-0.033	13.728	-0.392	-0.392	0.000	0.000	0.000	0.000
222	B	215	HOH	0	-0.013	-0.018	43.486	-0.067	-0.067	0.000	0.000	0.000	0.000
223	B	216	HOH	0	-0.032	-0.028	16.068	0.400	0.400	0.000	0.000	0.000	0.000
224	B	217	HOH	0	-0.017	-0.019	32.880	-0.069	-0.069	0.000	0.000	0.000	0.000
225	B	218	HOH	0	-0.050	-0.049	14.143	0.499	0.499	0.000	0.000	0.000	0.000
226	B	219	HOH	0	-0.047	-0.040	18.758	0.319	0.319	0.000	0.000	0.000	0.000
227	B	220	HOH	0	-0.014	-0.014	28.403	-0.030	-0.030	0.000	0.000	0.000	0.000
228	B	221	HOH	0	-0.017	-0.026	26.183	0.000	0.000	0.000	0.000	0.000	0.000
229	B	222	HOH	0	-0.038	-0.027	33.954	0.045	0.045	0.000	0.000	0.000	0.000
230	B	223	HOH	0	-0.074	-0.068	49.279	0.067	0.067	0.000	0.000	0.000	0.000
231	B	224	HOH	0	-0.022	-0.040	47.881	-0.055	-0.055	0.000	0.000	0.000	0.000
232	B	225	HOH	0	-0.035	-0.030	12.893	0.646	0.646	0.000	0.000	0.000	0.000
233	B	226	HOH	0	0.029	0.019	49.585	-0.043	-0.043	0.000	0.000	0.000	0.000
234	B	227	HOH	0	-0.046	-0.028	29.110	0.053	0.053	0.000	0.000	0.000	0.000
235	B	228	HOH	0	-0.030	-0.031	47.864	-0.077	-0.077	0.000	0.000	0.000	0.000
236	B	229	HOH	0	-0.011	-0.016	30.077	-0.129	-0.129	0.000	0.000	0.000	0.000
237	B	230	HOH	0	-0.046	-0.034	40.738	0.074	0.074	0.000	0.000	0.000	0.000
238	B	231	HOH	0	-0.011	-0.015	45.393	0.041	0.041	0.000	0.000	0.000	0.000
239	B	232	HOH	0	0.029	0.014	23.529	0.052	0.052	0.000	0.000	0.000	0.000
240	B	233	HOH	0	-0.005	-0.001	50.247	-0.038	-0.038	0.000	0.000	0.000	0.000
241	B	234	HOH	0	-0.036	-0.025	30.505	0.164	0.164	0.000	0.000	0.000	0.000
242	B	235	HOH	0	0.013	0.004	44.751	-0.076	-0.076	0.000	0.000	0.000	0.000
243	B	236	HOH	0	-0.023	-0.019	11.513	-1.345	-1.345	0.000	0.000	0.000	0.000
244	B	237	HOH	0	-0.033	-0.027	48.498	0.070	0.070	0.000	0.000	0.000	0.000
245	B	238	HOH	0	0.026	0.005	42.258	-0.098	-0.098	0.000	0.000	0.000	0.000
246	B	239	HOH	0	-0.016	-0.022	14.106	-0.684	-0.684	0.000	0.000	0.000	0.000
247	B	240	HOH	0	0.015	0.015	28.580	-0.115	-0.115	0.000	0.000	0.000	0.000
248	B	241	HOH	0	-0.041	-0.040	49.974	-0.055	-0.055	0.000	0.000	0.000	0.000
249	B	242	HOH	0	0.038	0.025	17.066	0.063	0.063	0.000	0.000	0.000	0.000

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