FMO DATABASE

FMODB ID: R5Q58

Calculation Name: 7VK2-A-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7VK2

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	331
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4387768.104422
FMO2-HF: Nuclear repulsion	4263800.776799
FMO2-HF: Total energy	-123967.327623
FMO2-MP2: Total energy	-124316.008271

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.
-6.568	-2.384	0.281	-2.244	-2.221	-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 : -0.009 / 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	0.005	-0.007	3.802	-2.664	-0.458	-0.018	-1.228	-0.960	0.006
4	A	4	ARG	1	0.915	0.946	6.744	1.483	1.483	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.822	0.913	10.026	0.399	0.399	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.017	-0.002	9.798	-0.023	-0.023	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.031	0.017	13.413	0.079	0.079	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.003	-0.008	15.665	-0.088	-0.088	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.024	0.005	16.351	0.039	0.039	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.026	-0.008	18.946	0.019	0.019	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.026	0.030	22.410	0.033	0.033	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.819	0.876	22.778	0.371	0.371	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.022	0.009	25.306	0.023	0.023	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.867	-0.912	24.432	-0.305	-0.305	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.050	-0.015	28.576	0.017	0.017	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.021	-0.010	30.564	0.016	0.016	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.073	0.004	30.651	0.006	0.006	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.004	0.003	33.538	0.005	0.005	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.003	-0.011	37.190	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.014	-0.002	39.489	0.006	0.006	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.004	-0.003	42.340	0.001	0.001	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.052	-0.023	45.469	0.003	0.003	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.024	0.022	48.459	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.006	-0.017	48.135	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.032	-0.003	44.043	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.010	0.003	40.656	0.000	0.000	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.066	-0.024	38.867	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.044	-0.030	34.953	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.024	0.005	36.883	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.014	-0.004	31.547	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.021	-0.019	35.405	0.007	0.007	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.006	0.000	32.477	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.799	-0.897	36.513	-0.141	-0.141	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.825	-0.894	39.115	-0.111	-0.111	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.020	-0.011	40.574	0.008	0.008	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.002	0.004	39.145	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.003	0.011	37.074	0.008	0.008	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.030	0.010	37.958	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.014	0.006	38.022	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.854	0.916	40.660	0.100	0.100	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.021	-0.020	39.802	0.005	0.005	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.020	0.006	43.223	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.046	-0.021	44.899	0.004	0.004	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.075	-0.020	47.272	0.005	0.005	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.014	-0.018	48.271	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.006	-0.026	48.246	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.896	-0.950	49.257	-0.064	-0.064	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.830	-0.886	50.756	-0.070	-0.070	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.003	0.003	44.214	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.018	0.019	48.211	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.091	-0.040	50.366	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.011	0.040	48.228	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.002	-0.008	51.528	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.024	-0.040	45.912	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.876	-0.929	51.240	-0.077	-0.077	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.875	-0.934	53.794	-0.060	-0.060	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.089	-0.057	51.465	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.023	-0.030	49.722	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.036	0.030	52.914	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.902	0.959	56.437	0.059	0.059	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.827	0.939	51.586	0.077	0.077	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.055	0.017	54.475	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.035	0.023	51.772	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.015	0.003	51.622	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.049	-0.024	52.587	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.036	0.021	47.139	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.026	-0.010	47.282	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.020	0.003	41.512	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.010	-0.006	41.491	0.006	0.006	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.048	0.023	38.184	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.032	0.018	38.022	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.038	-0.018	38.689	0.001	0.001	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.019	-0.005	41.659	0.007	0.007	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.035	0.018	42.665	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.001	0.001	40.921	0.003	0.003	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.858	0.917	45.384	0.084	0.084	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.002	0.002	46.409	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.038	-0.029	48.696	0.005	0.005	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.028	-0.018	49.355	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.029	-0.013	48.025	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.029	-0.004	47.227	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.010	0.020	46.372	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.004	0.027	41.111	0.005	0.005	0.000	0.000	0.000	0.000
84	A	84	ASN	0	0.013	0.001	42.176	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.011	-0.008	41.151	0.004	0.004	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.050	-0.020	38.777	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.007	-0.015	41.753	0.007	0.007	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.904	0.941	41.978	0.108	0.108	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.020	-0.001	43.296	0.007	0.007	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.841	0.922	43.992	0.100	0.100	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.015	0.006	43.015	0.005	0.005	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.811	-0.911	46.158	-0.091	-0.091	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.059	-0.020	43.341	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.031	-0.002	40.575	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.040	-0.019	34.579	0.003	0.003	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.009	0.008	37.008	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.879	0.937	31.928	0.176	0.176	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.042	0.017	32.003	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.038	-0.007	28.519	0.002	0.002	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.937	0.955	28.653	0.230	0.230	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.064	-0.039	28.780	-0.023	-0.023	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.875	0.920	26.818	0.266	0.266	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.006	0.006	30.719	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.001	-0.007	27.815	0.003	0.003	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.833	0.899	31.241	0.144	0.144	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.042	-0.007	26.030	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.031	0.000	27.810	0.018	0.018	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.014	-0.023	27.212	-0.018	-0.018	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.060	0.034	24.252	0.003	0.003	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.007	0.023	22.348	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.027	-0.033	18.060	0.021	0.021	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.017	0.003	21.136	0.005	0.005	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.043	0.023	19.535	-0.033	-0.033	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.011	0.013	21.845	0.034	0.034	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.006	0.009	24.046	-0.024	-0.024	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.048	0.041	26.045	0.025	0.025	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.032	0.005	28.376	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.053	0.021	30.574	0.013	0.013	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.015	-0.016	34.568	0.003	0.003	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.042	0.026	35.530	0.004	0.004	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.052	-0.007	33.001	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.008	-0.019	27.648	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.068	-0.038	28.130	0.008	0.008	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.031	0.008	24.024	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.025	-0.010	19.791	0.016	0.016	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.003	0.013	19.822	-0.026	-0.026	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.015	0.009	16.584	0.037	0.037	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.034	0.001	19.423	0.024	0.024	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.046	0.015	21.157	-0.020	-0.020	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.012	0.026	22.829	0.025	0.025	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.756	0.844	23.307	0.208	0.208	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.055	0.026	26.788	0.006	0.006	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.043	0.002	29.726	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.047	0.017	31.201	0.008	0.008	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.006	-0.003	31.085	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.013	0.003	26.965	-0.013	-0.013	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.878	0.940	26.036	0.184	0.184	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.021	0.018	25.695	-0.022	-0.022	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.028	-0.023	26.850	0.018	0.018	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.035	-0.026	28.547	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.068	0.047	31.792	0.012	0.012	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.019	0.004	34.603	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.069	0.035	37.376	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.036	-0.026	32.673	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.058	-0.027	33.957	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.048	0.016	35.553	0.004	0.004	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.043	-0.015	30.046	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.003	-0.012	28.610	0.006	0.006	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.027	-0.022	26.296	-0.019	-0.019	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.037	-0.038	21.849	0.019	0.019	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.015	-0.012	21.163	-0.065	-0.065	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.039	-0.010	20.032	0.035	0.035	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.888	-0.929	20.123	-0.343	-0.343	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.050	0.004	19.212	0.043	0.043	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.810	-0.902	21.172	-0.267	-0.267	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.059	-0.012	24.494	0.027	0.027	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.008	0.000	24.778	-0.027	-0.027	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.019	-0.017	25.473	0.033	0.033	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.068	0.035	26.638	-0.020	-0.020	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.009	0.009	26.903	0.007	0.007	0.000	0.000	0.000	0.000
161	A	161	TYR	0	0.006	0.027	28.724	0.013	0.013	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.046	0.043	30.624	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.025	0.022	31.838	0.006	0.006	0.000	0.000	0.000	0.000
164	A	164	HIS	1	0.806	0.895	33.630	0.148	0.148	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.002	0.021	36.422	0.009	0.009	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.860	-0.912	34.490	-0.143	-0.143	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.022	-0.016	36.299	0.008	0.008	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.039	0.009	37.864	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.041	-0.026	36.475	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.020	0.018	34.804	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.033	-0.001	31.534	-0.011	-0.011	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.026	-0.016	30.667	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.035	0.016	32.264	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.021	-0.011	33.983	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.057	-0.020	34.842	0.006	0.006	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.721	-0.834	33.391	-0.160	-0.160	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.011	-0.019	32.105	0.006	0.006	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.978	-0.979	35.608	-0.126	-0.126	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.021	0.004	37.933	0.009	0.009	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.021	-0.028	38.254	0.013	0.013	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.036	0.003	37.127	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.052	-0.008	31.034	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.039	0.012	35.084	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.063	-0.023	36.803	0.002	0.002	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.007	-0.006	35.204	0.005	0.005	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.034	0.021	40.571	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.725	-0.849	41.879	-0.104	-0.104	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.875	0.926	43.203	0.074	0.074	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.007	0.010	42.546	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.019	-0.004	45.120	0.006	0.006	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.013	0.007	44.233	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.011	0.006	41.425	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.014	0.013	40.538	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.011	0.008	35.344	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.001	-0.003	36.605	0.006	0.006	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.018	-0.004	33.904	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.839	-0.902	28.970	-0.164	-0.164	0.000	0.000	0.000	0.000
198	A	198	THR	0	0.014	0.008	29.195	0.009	0.009	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.017	-0.008	23.305	-0.014	-0.014	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.032	-0.010	22.460	0.012	0.012	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.039	-0.026	21.970	-0.021	-0.021	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.023	0.004	20.570	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.007	0.003	18.380	-0.022	-0.022	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.009	0.017	17.043	-0.042	-0.042	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.004	-0.007	16.872	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.022	0.017	14.850	0.001	0.001	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.003	0.000	12.412	-0.034	-0.034	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.014	0.005	12.145	-0.021	-0.021	0.000	0.000	0.000	0.000
209	A	209	TYR	0	0.006	-0.021	12.447	0.039	0.039	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.024	0.019	8.508	0.017	0.017	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.010	-0.003	7.735	-0.088	-0.088	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.001	0.017	8.335	0.191	0.191	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.041	-0.024	5.369	0.224	0.224	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.063	-0.040	3.070	-3.140	-1.165	0.300	-1.011	-1.265	-0.009
215	A	215	GLY	0	-0.027	-0.005	4.692	0.720	0.723	-0.001	-0.005	0.004	0.000
216	A	216	ASP	-1	-0.861	-0.935	7.229	0.363	0.363	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.920	0.940	8.081	-0.798	-0.798	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.037	-0.013	12.990	-0.051	-0.051	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.009	0.002	12.626	-0.017	-0.017	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.029	-0.006	14.414	-0.030	-0.030	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.030	-0.023	18.159	0.020	0.020	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.922	0.962	21.882	-0.093	-0.093	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.083	-0.042	24.826	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.048	-0.001	25.252	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.049	-0.032	26.672	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.003	-0.002	28.964	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.051	0.022	27.869	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.022	-0.016	30.540	-0.008	-0.008	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.819	-0.893	31.642	-0.014	-0.014	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.042	0.023	24.524	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.050	0.018	29.652	-0.008	-0.008	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.012	0.012	31.311	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.014	-0.012	29.274	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	ALA	0	-0.001	-0.006	28.460	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.022	0.000	29.693	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.909	0.969	32.881	0.028	0.028	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.026	-0.019	28.723	0.005	0.005	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.029	-0.007	29.473	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.035	0.008	22.984	-0.016	-0.016	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.913	-0.903	26.302	-0.163	-0.163	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.017	0.002	27.823	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.007	-0.009	23.712	-0.011	-0.011	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.033	-0.006	27.776	0.013	0.013	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.006	-0.031	27.564	0.003	0.003	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.866	-0.927	27.459	-0.129	-0.129	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.009	0.010	23.990	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.038	-0.018	22.854	-0.015	-0.015	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.840	-0.911	22.963	-0.118	-0.118	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.055	-0.023	20.060	-0.016	-0.016	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.044	-0.022	17.642	-0.035	-0.035	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.028	0.026	18.420	0.006	0.006	0.000	0.000	0.000	0.000
252	A	252	PRO	0	0.003	-0.015	16.478	0.020	0.020	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.038	0.023	12.950	0.000	0.000	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.055	-0.029	14.842	0.039	0.039	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.022	-0.020	17.492	0.037	0.037	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.047	-0.014	9.344	-0.011	-0.011	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.047	-0.046	11.472	0.061	0.061	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.000	0.016	13.992	0.057	0.057	0.000	0.000	0.000	0.000
259	A	259	ILE	0	0.002	0.014	14.846	0.016	0.016	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.049	0.054	18.502	-0.038	-0.038	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.058	0.021	20.258	0.004	0.004	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.001	-0.007	21.691	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.813	-0.898	21.740	0.026	0.026	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.019	0.008	15.109	0.018	0.018	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.051	-0.027	20.253	-0.008	-0.008	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.013	0.015	23.234	0.001	0.001	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.012	0.010	19.495	0.014	0.014	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.006	0.006	20.357	0.005	0.005	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.837	0.913	21.881	0.010	0.010	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.856	-0.923	23.737	0.064	0.064	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.005	-0.001	18.372	0.004	0.004	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.067	-0.025	22.967	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.047	-0.025	25.718	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.042	-0.025	26.240	0.000	0.000	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.028	0.034	24.765	0.010	0.010	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.005	-0.004	17.227	0.000	0.000	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.068	-0.038	21.204	0.015	0.015	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.018	0.015	22.195	0.017	0.017	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.882	0.960	15.343	-0.224	-0.224	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.011	-0.007	13.660	-0.014	-0.014	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.009	-0.001	12.266	0.067	0.067	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.003	-0.004	7.064	-0.093	-0.093	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.033	-0.007	10.076	-0.105	-0.105	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.028	-0.011	12.401	-0.013	-0.013	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.017	-0.007	15.415	0.046	0.046	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.049	-0.014	18.372	0.014	0.014	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.028	0.008	17.789	-0.022	-0.022	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.795	-0.881	14.939	-0.421	-0.421	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.728	-0.823	17.790	-0.242	-0.242	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.794	-0.889	18.138	-0.338	-0.338	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.036	-0.012	11.793	-0.074	-0.074	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.007	-0.010	15.823	0.037	0.037	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.052	-0.001	15.261	-0.079	-0.079	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.024	0.013	14.841	-0.047	-0.047	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.719	-0.803	13.821	-0.665	-0.665	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.025	0.017	9.748	-0.197	-0.197	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.057	0.036	9.780	-0.199	-0.199	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.822	0.919	10.974	0.624	0.624	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.019	-0.028	6.851	-0.433	-0.433	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.064	-0.040	5.987	-0.662	-0.662	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.077	-0.052	7.054	0.164	0.164	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.004	0.012	8.733	0.082	0.082	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.030	-0.010	9.255	0.184	0.184	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.027	-0.015	12.963	-0.065	-0.065	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.059	-0.046	14.829	0.051	0.051	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.837	-0.878	18.588	-0.383	-0.383	0.000	0.000	0.000	0.000
307	A	404	HOH	0	-0.020	-0.032	16.203	-0.025	-0.025	0.000	0.000	0.000	0.000
308	A	405	HOH	0	-0.027	-0.015	41.221	0.002	0.002	0.000	0.000	0.000	0.000
309	A	406	HOH	0	-0.032	-0.042	25.157	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	407	HOH	0	-0.032	-0.031	24.055	0.011	0.011	0.000	0.000	0.000	0.000
311	A	412	HOH	0	-0.062	-0.051	21.154	0.002	0.002	0.000	0.000	0.000	0.000
312	A	413	HOH	0	-0.024	-0.031	32.119	0.005	0.005	0.000	0.000	0.000	0.000
313	A	414	HOH	0	0.004	-0.009	25.846	-0.009	-0.009	0.000	0.000	0.000	0.000
314	A	416	HOH	0	-0.018	-0.021	44.742	0.001	0.001	0.000	0.000	0.000	0.000
315	A	417	HOH	0	-0.021	-0.029	33.491	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	418	HOH	0	-0.021	-0.025	21.766	0.017	0.017	0.000	0.000	0.000	0.000
317	A	419	HOH	0	0.023	0.016	16.505	0.032	0.032	0.000	0.000	0.000	0.000
318	A	421	HOH	0	0.001	0.013	15.487	-0.013	-0.013	0.000	0.000	0.000	0.000
319	A	422	HOH	0	-0.020	-0.037	16.487	-0.020	-0.020	0.000	0.000	0.000	0.000
320	A	423	HOH	0	0.000	-0.018	29.264	0.003	0.003	0.000	0.000	0.000	0.000
321	A	425	HOH	0	-0.020	-0.016	18.322	0.006	0.006	0.000	0.000	0.000	0.000
322	A	426	HOH	0	-0.040	-0.034	18.400	0.008	0.008	0.000	0.000	0.000	0.000
323	A	427	HOH	0	-0.020	-0.006	14.045	-0.059	-0.059	0.000	0.000	0.000	0.000
324	A	428	HOH	0	-0.016	-0.010	12.016	-0.090	-0.090	0.000	0.000	0.000	0.000
325	A	430	HOH	0	-0.023	-0.023	35.412	0.003	0.003	0.000	0.000	0.000	0.000
326	A	432	HOH	0	0.027	0.015	35.144	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	433	HOH	0	0.032	0.019	22.606	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	435	HOH	0	-0.027	-0.023	31.802	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	436	HOH	0	-0.024	-0.029	42.092	0.000	0.000	0.000	0.000	0.000	0.000
330	A	437	HOH	0	-0.008	-0.007	21.295	0.003	0.003	0.000	0.000	0.000	0.000
331	A	438	HOH	0	0.050	0.023	13.396	-0.055	-0.055	0.000	0.000	0.000	0.000

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