FMO DATABASE

FMODB ID: ZY76N

Calculation Name: 7E5X-A-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7E5X

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	313
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4284289.590466
FMO2-HF: Nuclear repulsion	4161692.324139
FMO2-HF: Total energy	-122597.266326
FMO2-MP2: Total energy	-122942.521339

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.
-4.993	-3.269	-0.022	-0.923	-0.78	0.004

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.047 / q_NPA : -0.028

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	0.033	0.018	3.838	-1.551	0.173	-0.022	-0.923	-0.780	0.004
4	A	4	ARG	1	0.947	0.964	6.799	0.161	0.161	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.897	0.946	9.375	0.197	0.197	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.035	-0.001	8.325	0.201	0.201	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.023	0.019	12.365	-0.064	-0.064	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.036	-0.033	14.624	0.044	0.044	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.009	-0.016	15.258	0.013	0.013	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.017	-0.018	17.920	-0.018	-0.018	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.026	0.024	21.384	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.810	0.887	22.183	-0.078	-0.078	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.038	0.023	24.214	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.854	-0.907	23.346	0.114	0.114	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.071	-0.030	27.396	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.039	-0.012	29.363	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.035	0.005	28.689	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.008	-0.001	32.210	0.004	0.004	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.008	0.003	35.917	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.025	-0.018	38.288	0.000	0.000	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.005	-0.017	41.085	0.000	0.000	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.073	-0.034	44.183	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.036	0.021	47.143	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.016	-0.013	48.271	0.001	0.001	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.042	-0.003	43.253	0.001	0.001	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.021	0.012	39.716	0.000	0.000	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.042	-0.004	37.588	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.020	-0.023	33.610	0.008	0.008	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.003	-0.004	35.665	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.004	0.001	30.159	0.005	0.005	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.017	-0.017	33.991	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.008	-0.003	31.116	0.004	0.004	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.776	-0.885	35.141	0.008	0.008	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.869	-0.912	37.714	0.012	0.012	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.009	-0.003	39.183	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.010	-0.001	37.777	0.002	0.002	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.016	0.013	35.833	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.026	0.002	36.708	0.004	0.004	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.052	0.031	36.694	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.814	0.877	39.380	0.021	0.021	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.035	-0.030	39.103	0.003	0.003	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.048	0.023	41.971	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.068	-0.037	43.721	0.002	0.002	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.068	-0.013	46.523	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.032	0.004	47.245	0.001	0.001	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.027	-0.013	47.735	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.924	-0.959	48.764	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.789	-0.879	50.164	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.053	-0.022	43.978	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.026	-0.001	48.624	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.047	-0.032	51.180	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.005	0.038	47.885	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.042	0.020	50.971	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.042	-0.037	45.380	0.002	0.002	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.911	-0.947	50.234	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.831	-0.882	52.615	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.025	0.003	50.745	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.014	-0.016	48.061	0.002	0.002	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.046	-0.022	51.610	0.002	0.002	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.807	0.880	55.076	0.005	0.005	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.849	0.948	50.167	0.000	0.000	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.004	-0.010	53.276	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.014	-0.002	50.097	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.057	0.020	49.676	0.001	0.001	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.037	-0.015	51.093	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.002	0.004	45.627	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.010	0.011	44.804	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.051	0.023	40.492	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.016	-0.006	40.732	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.070	0.038	37.096	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.004	0.001	37.260	0.003	0.003	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.021	-0.028	37.805	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.019	0.008	40.574	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.010	-0.006	41.823	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.003	0.006	39.486	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.911	0.945	44.154	-0.024	-0.024	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.023	0.023	45.200	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.045	-0.033	47.488	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.011	-0.013	48.583	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.850	0.939	46.877	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	SER	0	0.002	0.013	45.789	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.018	0.010	44.962	0.001	0.001	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.008	0.012	40.215	0.003	0.003	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.019	-0.009	41.003	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.029	-0.027	40.077	0.002	0.002	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.027	0.001	36.967	0.002	0.002	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.040	-0.022	40.381	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.928	0.962	40.368	0.011	0.011	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.032	-0.029	41.774	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.854	0.926	42.560	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.026	-0.002	41.487	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.879	-0.931	44.741	0.022	0.022	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.041	-0.019	41.140	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.020	-0.002	39.298	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.024	-0.023	32.895	0.007	0.007	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.006	0.006	35.696	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.866	0.938	30.564	-0.069	-0.069	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.007	-0.007	30.679	0.000	0.000	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.042	-0.004	27.292	0.002	0.002	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.963	0.966	27.416	-0.027	-0.027	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.045	-0.032	27.691	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.946	0.957	27.980	0.028	0.028	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.002	0.004	29.523	0.002	0.002	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.020	0.014	26.801	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.804	0.872	30.149	0.059	0.059	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.031	-0.016	25.382	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.004	-0.009	27.220	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.003	-0.010	26.773	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.031	0.020	24.349	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.016	0.011	22.098	-0.015	-0.015	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.020	-0.017	17.693	0.021	0.021	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.015	0.001	20.609	0.008	0.008	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.025	0.017	18.343	0.004	0.004	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.016	0.008	20.548	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.023	-0.009	22.797	0.013	0.013	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.025	0.022	24.800	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.050	-0.016	27.251	0.015	0.015	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.060	0.018	29.675	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.026	-0.006	33.518	0.002	0.002	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.051	0.027	34.002	0.002	0.002	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.071	-0.024	31.655	0.006	0.006	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.002	-0.012	26.109	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.054	-0.023	27.369	0.002	0.002	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.022	0.002	23.141	0.013	0.013	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.026	-0.015	18.505	-0.015	-0.015	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.010	0.018	18.689	0.016	0.016	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.048	0.020	15.752	0.035	0.035	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.074	-0.029	18.430	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.051	0.013	21.087	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.039	0.003	22.658	0.013	0.013	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.722	0.819	23.732	0.147	0.147	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.017	0.002	27.181	0.008	0.008	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.046	0.007	30.140	0.006	0.006	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.015	-0.025	31.251	0.009	0.009	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.051	-0.030	31.063	0.009	0.009	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.020	0.012	26.245	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.881	0.936	24.132	0.159	0.159	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.001	0.007	24.789	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.014	-0.016	25.470	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.057	-0.041	27.354	0.010	0.010	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.100	0.065	30.561	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.052	0.019	33.669	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.057	0.031	36.204	0.005	0.005	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.011	-0.005	31.496	0.001	0.001	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.034	-0.004	32.723	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.057	0.029	34.286	0.005	0.005	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.021	-0.016	28.820	0.005	0.005	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.037	-0.020	27.128	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.005	-0.012	25.004	0.005	0.005	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.040	-0.036	20.795	0.002	0.002	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.067	0.040	20.045	-0.012	-0.012	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.037	-0.021	19.209	0.016	0.016	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.845	-0.890	19.021	-0.080	-0.080	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.008	-0.021	19.693	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.868	-0.927	21.152	0.073	0.073	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.072	-0.029	22.935	0.006	0.006	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.003	0.002	23.898	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.022	-0.014	24.393	0.002	0.002	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.025	-0.003	25.415	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.027	0.013	25.668	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.019	0.010	27.684	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.017	0.032	29.495	0.008	0.008	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.007	0.011	30.931	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.036	-0.028	32.708	0.005	0.005	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.025	-0.014	35.281	0.004	0.004	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.832	-0.908	33.700	-0.024	-0.024	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.032	-0.008	35.285	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.028	-0.008	36.683	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.033	-0.012	33.203	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.039	0.032	33.203	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.053	-0.013	30.022	0.001	0.001	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.055	-0.043	29.819	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.048	0.019	31.828	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.064	0.008	33.198	0.007	0.007	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.046	-0.009	34.019	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.713	-0.842	32.217	-0.042	-0.042	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.026	-0.025	30.777	0.004	0.004	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.899	-0.938	34.378	-0.027	-0.027	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.023	-0.006	36.872	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.004	-0.015	37.535	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.066	0.015	36.140	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.055	-0.006	30.162	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.051	0.012	34.535	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.090	-0.039	36.603	0.003	0.003	0.000	0.000	0.000	0.000
185	A	185	PHE	0	0.014	0.012	35.039	0.002	0.002	0.000	0.000	0.000	0.000
186	A	186	VAL	0	-0.001	-0.009	40.198	0.001	0.001	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.707	-0.808	41.368	-0.020	-0.020	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.899	0.937	42.822	0.024	0.024	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.034	-0.008	44.258	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.008	-0.005	45.748	0.001	0.001	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.011	0.007	45.237	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.005	-0.002	41.351	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.011	-0.009	39.854	0.001	0.001	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.020	0.025	34.871	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.014	0.013	37.007	0.001	0.001	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.001	-0.015	35.155	0.000	0.000	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.815	-0.891	29.029	-0.124	-0.124	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.056	-0.052	30.495	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.008	-0.006	24.531	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.030	-0.006	23.251	0.006	0.006	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.019	-0.024	23.054	-0.030	-0.030	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.020	0.015	21.301	-0.028	-0.028	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.013	-0.029	19.106	-0.043	-0.043	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.002	0.003	18.233	-0.055	-0.055	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.035	-0.019	18.526	-0.050	-0.050	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.024	0.026	15.496	-0.049	-0.049	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.022	0.010	13.940	-0.119	-0.119	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.025	0.015	13.953	-0.118	-0.118	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.014	-0.032	13.673	-0.066	-0.066	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.032	0.011	10.067	-0.123	-0.123	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.006	-0.005	9.769	-0.363	-0.363	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.051	-0.024	11.361	-0.113	-0.113	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.037	-0.014	6.475	0.001	0.001	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.086	-0.050	5.844	-1.501	-1.501	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.013	0.017	7.519	0.024	0.024	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.825	-0.916	10.183	-0.454	-0.454	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.952	0.965	13.328	0.614	0.614	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.070	-0.038	16.166	0.080	0.080	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.021	0.011	15.977	0.041	0.041	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.000	0.024	17.114	0.026	0.026	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.041	0.036	21.187	0.020	0.020	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.912	0.937	24.502	0.161	0.161	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.043	-0.005	27.061	0.010	0.010	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.029	0.000	26.964	-0.012	-0.012	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.068	-0.038	28.758	0.006	0.006	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.022	0.014	30.186	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.065	0.036	29.019	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.001	-0.017	31.797	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.824	-0.923	33.807	-0.153	-0.153	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.050	0.037	25.850	0.003	0.003	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.081	0.047	30.708	-0.009	-0.009	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.003	-0.007	32.554	0.004	0.004	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.047	-0.036	30.823	0.007	0.007	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.044	0.023	29.995	0.001	0.001	0.000	0.000	0.000	0.000
235	A	235	MET	0	-0.012	-0.008	31.251	0.005	0.005	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.845	0.935	34.534	0.130	0.130	0.000	0.000	0.000	0.000
237	A	237	TYR	0	0.005	0.005	30.353	0.005	0.005	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.004	0.023	30.888	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.008	-0.002	24.295	-0.017	-0.017	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.833	-0.887	27.991	-0.127	-0.127	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.025	0.005	29.197	-0.011	-0.011	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.017	-0.015	24.450	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.016	0.001	28.466	0.009	0.009	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.056	0.007	28.093	-0.010	-0.010	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.907	-0.953	27.187	-0.172	-0.172	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.051	0.010	24.512	-0.018	-0.018	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.035	-0.021	23.291	-0.024	-0.024	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.932	-0.958	23.260	-0.198	-0.198	0.000	0.000	0.000	0.000
249	A	249	ILE	0	0.002	-0.005	20.405	-0.017	-0.017	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.058	-0.036	19.041	-0.035	-0.035	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.020	0.023	18.991	-0.033	-0.033	0.000	0.000	0.000	0.000
252	A	252	PRO	0	0.003	-0.015	16.107	-0.014	-0.014	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.007	0.015	12.536	-0.032	-0.032	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.052	-0.028	15.203	-0.028	-0.028	0.000	0.000	0.000	0.000
255	A	255	ALA	0	0.010	0.007	17.300	0.005	0.005	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.015	0.005	10.484	-0.099	-0.099	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.067	-0.051	13.018	0.016	0.016	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.016	0.015	14.964	0.016	0.016	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.022	0.005	16.716	0.025	0.025	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.068	0.068	19.688	-0.019	-0.019	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.032	0.016	21.358	-0.009	-0.009	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.012	-0.004	22.782	-0.005	-0.005	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.827	-0.907	22.830	-0.245	-0.245	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.009	0.009	16.966	0.004	0.004	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.075	-0.044	21.923	0.001	0.001	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.005	0.009	24.953	0.010	0.010	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.027	-0.003	22.299	0.003	0.003	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.013	0.010	22.694	0.004	0.004	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.889	0.935	24.386	0.180	0.180	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.982	-1.005	25.617	-0.240	-0.240	0.000	0.000	0.000	0.000
271	A	271	LEU	0	0.010	0.025	21.880	0.005	0.005	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.068	-0.033	26.142	0.009	0.009	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.090	-0.041	28.502	0.018	0.018	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.029	-0.019	30.603	0.003	0.003	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.011	0.025	28.245	0.001	0.001	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.004	-0.004	24.218	-0.010	-0.010	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.010	-0.007	26.550	0.020	0.020	0.000	0.000	0.000	0.000
278	A	278	GLY	0	-0.011	0.005	24.884	-0.019	-0.019	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.826	0.893	16.245	0.483	0.483	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.027	-0.005	16.857	0.019	0.019	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.000	0.013	15.320	-0.033	-0.033	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.016	0.013	9.224	0.019	0.019	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.011	-0.001	12.833	0.029	0.029	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.033	-0.029	14.631	0.112	0.112	0.000	0.000	0.000	0.000
285	A	285	ALA	0	-0.003	-0.010	17.561	-0.022	-0.022	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.017	0.000	20.736	0.015	0.015	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.020	0.018	20.091	-0.033	-0.033	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.771	-0.868	16.002	-0.232	-0.232	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.741	-0.852	18.836	-0.248	-0.248	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.814	-0.895	18.950	-0.132	-0.132	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.016	-0.011	11.645	-0.005	-0.005	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.005	-0.006	16.193	-0.014	-0.014	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.052	-0.003	15.504	-0.065	-0.065	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.025	0.019	14.619	-0.063	-0.063	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.784	-0.873	13.187	-0.309	-0.309	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.015	-0.009	10.389	-0.075	-0.075	0.000	0.000	0.000	0.000
297	A	297	VAL	0	-0.021	-0.007	9.620	-0.206	-0.206	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.865	0.945	10.046	0.151	0.151	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.047	-0.034	6.385	-0.057	-0.057	0.000	0.000	0.000	0.000
300	A	300	CYS	0	0.007	0.019	5.391	-0.724	-0.724	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.015	-0.009	6.187	0.352	0.352	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.019	-0.004	7.987	0.099	0.099	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.030	-0.021	8.973	0.112	0.112	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.024	-0.016	12.388	-0.051	-0.051	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.048	-0.030	13.695	0.049	0.049	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.941	-0.959	17.977	-0.159	-0.159	0.000	0.000	0.000	0.000
307	A	403	HOH	0	-0.017	-0.016	17.970	0.002	0.002	0.000	0.000	0.000	0.000
308	A	406	HOH	0	-0.010	-0.015	15.434	0.017	0.017	0.000	0.000	0.000	0.000
309	A	408	HOH	0	-0.040	-0.025	34.799	0.000	0.000	0.000	0.000	0.000	0.000
310	A	409	HOH	0	-0.040	-0.025	14.449	-0.013	-0.013	0.000	0.000	0.000	0.000
311	A	414	HOH	0	-0.039	-0.031	36.489	0.002	0.002	0.000	0.000	0.000	0.000
312	A	418	HOH	0	0.049	0.030	28.042	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	420	HOH	0	-0.041	-0.028	44.718	0.000	0.000	0.000	0.000	0.000	0.000

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