FMO DATABASE

FMODB ID: 53R2Z

Calculation Name: 7NXH-A-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7NXH

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2022-12-13

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	355
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4504697.018363
FMO2-HF: Nuclear repulsion	4378904.660128
FMO2-HF: Total energy	-125792.358236
FMO2-MP2: Total energy	-126145.84608

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.
-5.237	-1.244	0.718	-2.257	-2.453	-0.008

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 : -0.009 / q_NPA : 0.001

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	0.008	-0.002	3.794	-3.065	-0.981	-0.011	-1.148	-0.925	0.007
4	A	4	ARG	1	0.901	0.930	6.653	1.470	1.470	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.897	0.952	9.807	0.329	0.329	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.036	-0.006	8.465	0.067	0.067	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.017	0.026	13.374	0.075	0.075	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.002	-0.011	15.683	-0.076	-0.076	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.020	0.005	16.237	0.025	0.025	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.012	-0.009	18.672	0.021	0.021	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.027	0.027	21.928	0.029	0.029	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.841	0.895	23.241	0.305	0.305	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.040	0.026	25.114	0.024	0.024	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.832	-0.899	23.941	-0.276	-0.276	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.070	-0.027	28.148	0.017	0.017	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.024	-0.014	29.982	0.015	0.015	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.047	0.027	30.188	0.006	0.006	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.014	-0.006	33.080	0.004	0.004	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.004	-0.005	36.723	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.011	-0.011	39.059	0.005	0.005	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.015	-0.009	41.766	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.063	-0.017	44.878	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.008	0.000	47.749	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.001	-0.017	48.237	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.038	0.005	43.642	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.029	0.016	40.503	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.044	-0.010	38.391	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.039	-0.023	34.446	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.015	0.000	36.458	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.004	-0.005	31.096	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.032	-0.029	34.850	0.006	0.006	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.008	0.012	31.930	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.769	-0.865	36.025	-0.116	-0.116	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.835	-0.906	38.684	-0.093	-0.093	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.019	-0.014	40.205	0.007	0.007	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.006	-0.001	38.664	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.016	-0.013	36.707	0.008	0.008	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.029	0.012	37.474	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.036	0.019	37.241	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.845	0.903	39.926	0.080	0.080	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.012	-0.012	39.037	0.004	0.004	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.015	0.002	42.709	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.050	-0.032	44.367	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.077	-0.018	46.556	0.004	0.004	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.003	-0.031	47.723	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.029	-0.015	47.681	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.908	-0.923	48.729	-0.049	-0.049	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.786	-0.862	50.094	-0.058	-0.058	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.011	0.000	43.689	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.010	0.017	47.568	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.057	-0.038	49.876	0.002	0.002	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.006	0.037	47.547	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.002	0.008	50.705	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.028	-0.045	45.317	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.896	-0.939	50.434	-0.057	-0.057	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.797	-0.879	52.969	-0.048	-0.048	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.070	-0.043	50.894	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.014	-0.013	49.298	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.008	0.022	52.559	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.872	0.938	55.965	0.051	0.051	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.895	0.978	50.816	0.064	0.064	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.029	0.005	53.938	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.017	0.013	50.998	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.016	0.018	50.591	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.052	-0.025	51.799	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.012	0.009	46.268	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.005	-0.007	46.347	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.014	0.006	41.222	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.044	-0.027	40.922	0.006	0.006	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.058	0.027	37.743	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.028	0.020	37.772	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.020	-0.021	38.538	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.005	0.010	41.485	0.006	0.006	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.005	0.013	42.416	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.025	0.007	40.338	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.947	0.988	44.917	0.072	0.072	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.016	0.012	46.094	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.026	-0.021	48.409	0.004	0.004	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.009	0.000	48.979	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.857	0.914	47.626	0.063	0.063	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.017	0.007	46.731	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.027	0.025	45.797	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.033	0.040	40.892	0.004	0.004	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.004	-0.007	41.491	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.018	0.015	40.460	0.005	0.005	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.011	0.007	37.707	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.037	-0.026	41.116	0.006	0.006	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.883	0.944	41.374	0.085	0.085	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.015	-0.022	42.828	0.007	0.007	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.831	0.924	43.550	0.083	0.083	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.010	-0.008	42.245	0.004	0.004	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.884	-0.948	45.510	-0.081	-0.081	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.046	-0.021	41.790	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.015	-0.007	40.037	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.018	-0.020	33.862	0.002	0.002	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.002	0.006	36.513	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.859	0.937	31.341	0.163	0.163	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.025	0.016	31.426	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.039	-0.002	28.019	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	LYS	1	1.006	0.992	28.443	0.158	0.158	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.047	-0.042	28.604	-0.016	-0.016	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.948	0.965	28.272	0.176	0.176	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.014	0.000	30.402	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.008	-0.010	27.279	0.006	0.006	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.842	0.899	30.671	0.108	0.108	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.041	-0.009	25.417	0.003	0.003	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.012	-0.007	27.138	0.019	0.019	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.016	-0.007	26.827	-0.014	-0.014	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.039	0.021	24.006	0.004	0.004	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.009	0.019	22.008	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.032	-0.036	17.808	0.013	0.013	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.007	0.001	20.936	0.005	0.005	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.011	0.009	19.081	-0.029	-0.029	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.007	0.009	21.380	0.029	0.029	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.011	0.014	23.717	-0.021	-0.021	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.035	0.038	25.617	0.023	0.023	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.028	-0.003	28.059	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.046	0.015	30.433	0.011	0.011	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.010	-0.005	34.308	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.033	0.016	34.908	0.003	0.003	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.057	-0.011	32.493	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.006	-0.027	27.298	0.001	0.001	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.060	-0.016	27.996	0.004	0.004	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.025	0.000	23.884	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.005	-0.005	19.370	0.013	0.013	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.006	0.004	19.522	-0.030	-0.030	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.048	0.035	16.719	0.018	0.018	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.035	-0.010	19.385	0.035	0.035	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.041	0.026	21.107	-0.017	-0.017	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.017	0.024	22.829	0.021	0.021	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.726	0.826	23.326	0.149	0.149	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.050	0.028	26.660	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.065	-0.010	29.568	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.008	-0.027	30.795	0.004	0.004	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.008	0.008	30.810	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.016	-0.007	26.477	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.867	0.926	25.151	0.137	0.137	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.037	0.022	24.993	-0.020	-0.020	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.039	-0.025	26.438	0.014	0.014	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.010	-0.010	28.118	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.070	0.060	31.437	0.012	0.012	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.030	0.007	34.319	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.070	0.037	37.254	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.036	-0.017	32.070	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.025	0.002	33.408	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.033	0.002	35.101	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.052	-0.024	29.576	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.001	-0.011	28.411	0.006	0.006	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.024	-0.020	25.801	-0.017	-0.017	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.018	-0.024	21.697	0.017	0.017	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.033	-0.001	20.661	-0.058	-0.058	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.040	-0.001	20.057	0.030	0.030	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.911	-0.952	19.939	-0.281	-0.281	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.001	-0.008	20.322	0.023	0.023	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.844	-0.921	21.759	-0.224	-0.224	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.070	-0.034	24.571	0.021	0.021	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.008	0.011	24.681	-0.020	-0.020	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.002	-0.006	25.174	0.031	0.031	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.026	0.006	26.339	-0.015	-0.015	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.013	0.010	26.421	0.005	0.005	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.013	0.022	28.170	0.012	0.012	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.043	0.036	30.037	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.012	0.029	31.402	0.005	0.005	0.000	0.000	0.000	0.000
164	A	164	HIS	1	0.754	0.868	33.178	0.121	0.121	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.007	0.004	35.804	0.007	0.007	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.796	-0.872	34.249	-0.120	-0.120	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.014	-0.005	35.532	0.007	0.007	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.001	-0.012	37.314	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.025	-0.021	35.565	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.014	0.016	34.208	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.049	-0.003	30.634	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.019	-0.014	30.216	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.036	0.012	31.907	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.021	-0.008	33.481	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.063	-0.026	34.301	0.005	0.005	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.722	-0.827	32.702	-0.127	-0.127	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.024	-0.017	31.457	0.005	0.005	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.876	-0.896	34.977	-0.103	-0.103	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.014	-0.006	37.334	0.007	0.007	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.035	-0.034	37.725	0.009	0.009	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.044	0.000	36.436	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.066	-0.012	30.468	0.004	0.004	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.071	0.033	34.483	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.059	-0.023	36.376	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.013	0.000	34.686	0.004	0.004	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.022	0.011	39.903	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.738	-0.809	41.380	-0.084	-0.084	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.889	0.942	42.739	0.058	0.058	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.002	-0.001	43.934	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.026	-0.034	44.650	0.005	0.005	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.002	0.003	43.977	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.012	0.024	40.884	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.013	0.008	39.686	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.026	0.015	34.720	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.012	0.003	36.291	0.005	0.005	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.014	-0.006	33.476	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.801	-0.878	28.913	-0.114	-0.114	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.026	-0.030	29.387	0.005	0.005	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.022	-0.013	23.081	-0.012	-0.012	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.012	-0.001	22.435	0.010	0.010	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.025	-0.023	21.969	-0.011	-0.011	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.032	0.005	20.496	0.002	0.002	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.009	-0.003	18.378	-0.012	-0.012	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.001	0.021	17.040	-0.028	-0.028	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.003	0.002	16.585	0.008	0.008	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.034	0.026	14.775	0.013	0.013	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.012	-0.003	12.485	-0.019	-0.019	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.015	0.004	11.842	0.013	0.013	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.010	-0.032	12.195	0.055	0.055	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.021	0.011	8.706	0.038	0.038	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.005	-0.006	7.276	-0.023	-0.023	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.028	-0.007	8.048	0.223	0.223	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.046	-0.020	5.321	0.181	0.181	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.055	-0.043	2.633	-3.194	-1.277	0.730	-1.105	-1.541	-0.015
215	A	215	GLY	0	-0.001	0.013	4.470	1.074	1.066	-0.001	-0.004	0.013	0.000
216	A	216	ASP	-1	-0.863	-0.935	7.284	0.455	0.455	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.963	0.962	9.949	-0.845	-0.845	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.045	-0.026	12.856	-0.084	-0.084	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.005	-0.001	12.525	-0.030	-0.030	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.011	0.008	14.087	-0.032	-0.032	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.031	-0.018	17.804	0.013	0.013	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.915	0.948	21.627	-0.152	-0.152	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.047	-0.012	24.321	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.054	-0.005	24.498	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.068	-0.034	26.218	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.014	-0.017	28.481	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.079	0.030	27.869	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.034	0.016	30.194	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.820	-0.876	31.890	0.013	0.013	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.035	-0.018	24.274	0.002	0.002	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.036	0.004	29.330	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.036	-0.016	30.930	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.036	-0.015	28.943	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.005	0.009	28.316	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.020	0.006	29.567	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.914	0.978	32.592	-0.009	-0.009	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.037	-0.026	28.150	0.003	0.003	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.019	0.002	28.884	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.029	-0.005	22.573	-0.010	-0.010	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.848	-0.881	26.888	-0.073	-0.073	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.036	-0.002	27.765	0.003	0.003	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.001	0.002	23.747	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	243	THR	0	-0.010	-0.034	27.589	0.008	0.008	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.011	-0.014	27.296	0.003	0.003	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.805	-0.875	27.052	-0.073	-0.073	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.009	0.005	23.863	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.018	-0.010	22.625	-0.008	-0.008	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.812	-0.902	22.766	-0.051	-0.051	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.064	-0.032	19.835	-0.009	-0.009	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.039	-0.016	17.580	-0.026	-0.026	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.033	0.028	18.269	0.012	0.012	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.005	-0.012	16.187	0.021	0.021	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.027	0.016	12.118	0.008	0.008	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.053	-0.031	14.807	0.043	0.043	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.035	-0.025	17.366	0.032	0.032	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.050	-0.020	9.430	-0.022	-0.022	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.034	-0.038	11.179	0.059	0.059	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.001	0.017	13.727	0.042	0.042	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.024	0.004	14.533	0.010	0.010	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.048	0.040	18.117	-0.031	-0.031	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.059	0.020	20.240	0.005	0.005	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.002	-0.004	21.465	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.762	-0.847	20.903	0.086	0.086	0.000	0.000	0.000	0.000
264	A	264	MET	0	0.011	0.030	14.504	0.015	0.015	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.050	-0.025	19.687	-0.009	-0.009	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.026	-0.007	22.851	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.005	-0.021	19.177	0.011	0.011	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.005	0.003	20.130	0.005	0.005	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.927	0.966	21.572	-0.042	-0.042	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.883	-0.936	23.161	0.114	0.114	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.006	-0.001	18.030	0.002	0.002	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.041	-0.011	22.670	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.088	-0.041	25.478	-0.007	-0.007	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.008	-0.002	25.467	-0.009	-0.009	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.004	0.014	24.608	0.007	0.007	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.015	0.002	17.224	0.005	0.005	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.092	-0.053	21.177	0.027	0.027	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.025	0.017	22.362	0.012	0.012	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.878	0.969	17.312	-0.174	-0.174	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.001	-0.008	14.070	-0.034	-0.034	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.031	-0.003	12.208	0.075	0.075	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.013	-0.013	6.950	-0.098	-0.098	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.033	-0.004	10.198	-0.122	-0.122	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.019	-0.010	12.755	-0.043	-0.043	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.016	-0.005	15.665	0.044	0.044	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.037	-0.014	18.249	0.005	0.005	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.015	-0.005	17.657	0.008	0.008	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.840	-0.902	14.772	-0.242	-0.242	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.710	-0.818	17.608	-0.155	-0.155	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.773	-0.850	18.204	-0.226	-0.226	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.053	-0.019	12.150	-0.065	-0.065	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.021	-0.022	15.848	0.048	0.048	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.049	-0.005	15.124	-0.057	-0.057	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.018	0.009	14.594	-0.028	-0.028	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.783	-0.851	13.678	-0.505	-0.505	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.005	-0.002	9.745	-0.181	-0.181	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.043	0.030	9.506	-0.157	-0.157	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.929	0.964	10.383	0.777	0.777	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.027	-0.026	6.203	-0.371	-0.371	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.070	-0.033	5.677	-0.585	-0.585	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.046	-0.022	6.767	0.332	0.332	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.017	-0.006	8.869	0.039	0.039	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.049	-0.022	9.416	0.123	0.123	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.035	-0.010	12.797	-0.078	-0.078	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.055	-0.039	14.683	0.035	0.035	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.819	-0.876	18.446	-0.310	-0.310	0.000	0.000	0.000	0.000
307	A	401	HOH	0	-0.034	-0.027	29.673	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	402	HOH	0	-0.014	-0.006	46.454	0.000	0.000	0.000	0.000	0.000	0.000
309	A	404	HOH	0	-0.017	-0.025	21.398	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	405	HOH	0	-0.040	-0.045	24.099	0.004	0.004	0.000	0.000	0.000	0.000
311	A	406	HOH	0	-0.061	-0.051	21.014	0.003	0.003	0.000	0.000	0.000	0.000
312	A	407	HOH	0	-0.025	-0.019	18.571	-0.020	-0.020	0.000	0.000	0.000	0.000
313	A	408	HOH	0	-0.011	-0.007	46.971	0.000	0.000	0.000	0.000	0.000	0.000
314	A	409	HOH	0	-0.046	-0.047	36.606	0.003	0.003	0.000	0.000	0.000	0.000
315	A	410	HOH	0	0.006	-0.010	43.168	0.002	0.002	0.000	0.000	0.000	0.000
316	A	411	HOH	0	-0.024	-0.044	16.609	-0.017	-0.017	0.000	0.000	0.000	0.000
317	A	412	HOH	0	-0.062	-0.054	28.878	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	413	HOH	0	-0.008	-0.029	28.796	0.002	0.002	0.000	0.000	0.000	0.000
319	A	414	HOH	0	-0.022	-0.030	32.915	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	415	HOH	0	-0.007	-0.001	37.979	0.001	0.001	0.000	0.000	0.000	0.000
321	A	416	HOH	0	-0.019	-0.017	54.075	0.000	0.000	0.000	0.000	0.000	0.000
322	A	417	HOH	0	0.005	-0.010	25.350	-0.007	-0.007	0.000	0.000	0.000	0.000
323	A	418	HOH	0	0.001	-0.002	25.317	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	419	HOH	0	-0.024	-0.034	20.156	-0.010	-0.010	0.000	0.000	0.000	0.000
325	A	420	HOH	0	0.017	0.000	41.425	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	421	HOH	0	0.004	-0.022	31.994	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	423	HOH	0	0.006	0.003	15.601	-0.026	-0.026	0.000	0.000	0.000	0.000
328	A	425	HOH	0	0.007	-0.004	41.060	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	426	HOH	0	-0.016	-0.016	16.580	0.021	0.021	0.000	0.000	0.000	0.000
330	A	427	HOH	0	-0.005	-0.003	39.285	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	429	HOH	0	-0.022	-0.032	41.671	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	430	HOH	0	-0.023	-0.025	21.633	0.013	0.013	0.000	0.000	0.000	0.000
333	A	431	HOH	0	0.012	0.002	19.867	0.015	0.015	0.000	0.000	0.000	0.000
334	A	432	HOH	0	0.021	0.010	39.076	-0.003	-0.003	0.000	0.000	0.000	0.000
335	A	433	HOH	0	-0.030	-0.035	29.913	0.000	0.000	0.000	0.000	0.000	0.000
336	A	434	HOH	0	-0.011	-0.019	54.155	0.000	0.000	0.000	0.000	0.000	0.000
337	A	435	HOH	0	0.054	0.034	12.431	-0.059	-0.059	0.000	0.000	0.000	0.000
338	A	436	HOH	0	-0.019	-0.021	34.491	-0.004	-0.004	0.000	0.000	0.000	0.000
339	A	438	HOH	0	-0.040	-0.032	34.355	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	440	HOH	0	-0.012	-0.008	53.065	0.000	0.000	0.000	0.000	0.000	0.000
341	A	441	HOH	0	0.024	0.010	55.210	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	442	HOH	0	-0.032	-0.024	26.329	0.003	0.003	0.000	0.000	0.000	0.000
343	A	444	HOH	0	-0.014	-0.016	52.407	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	445	HOH	0	-0.051	-0.039	51.883	0.001	0.001	0.000	0.000	0.000	0.000
345	A	446	HOH	0	-0.007	-0.023	55.482	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	447	HOH	0	-0.034	-0.038	57.966	0.000	0.000	0.000	0.000	0.000	0.000
347	A	448	HOH	0	0.036	0.024	33.664	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	449	HOH	0	0.029	0.014	22.411	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	450	HOH	0	-0.012	-0.011	17.391	-0.010	-0.010	0.000	0.000	0.000	0.000
350	A	451	HOH	0	0.022	0.018	53.111	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	452	HOH	0	-0.020	-0.020	45.634	0.000	0.000	0.000	0.000	0.000	0.000
352	A	453	HOH	0	-0.035	-0.047	34.355	0.000	0.000	0.000	0.000	0.000	0.000
353	A	454	HOH	0	0.014	-0.001	39.126	0.001	0.001	0.000	0.000	0.000	0.000
354	A	457	HOH	0	0.041	0.025	57.296	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	459	HOH	0	0.001	0.000	43.389	-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)