FMO DATABASE

FMODB ID: 66ZNZ

Calculation Name: 7E5X-C-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7E5X

Chain ID: C

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	316
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4300965.637355
FMO2-HF: Nuclear repulsion	4178139.846953
FMO2-HF: Total energy	-122825.790402
FMO2-MP2: Total energy	-123171.608813

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(C:1:SER)

Summations of interaction energy for fragment #1(C: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.
-4.275	-2.671	-0.008	-0.696	-0.899	0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : -0.012

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	C	3	PHE	0	0.039	0.015	3.700	-2.994	-1.600	-0.005	-0.689	-0.700	0.001
4	C	4	ARG	1	0.937	0.963	6.542	0.998	0.998	0.000	0.000	0.000	0.000
5	C	5	LYS	1	0.882	0.946	9.840	0.187	0.187	0.000	0.000	0.000	0.000
6	C	6	MET	0	-0.021	-0.004	8.998	-0.063	-0.063	0.000	0.000	0.000	0.000
7	C	7	ALA	0	0.027	0.021	12.803	0.033	0.033	0.000	0.000	0.000	0.000
8	C	8	PHE	0	-0.033	-0.031	15.020	-0.076	-0.076	0.000	0.000	0.000	0.000
9	C	9	PRO	0	-0.005	-0.013	15.555	0.040	0.040	0.000	0.000	0.000	0.000
10	C	10	SER	0	0.007	-0.023	18.370	0.003	0.003	0.000	0.000	0.000	0.000
11	C	11	GLY	0	0.034	0.026	21.904	0.023	0.023	0.000	0.000	0.000	0.000
12	C	12	LYS	1	0.839	0.906	21.887	0.301	0.301	0.000	0.000	0.000	0.000
13	C	13	VAL	0	0.022	0.015	24.468	0.016	0.016	0.000	0.000	0.000	0.000
14	C	14	GLU	-1	-0.842	-0.900	24.018	-0.209	-0.209	0.000	0.000	0.000	0.000
15	C	15	GLY	0	-0.053	-0.017	27.932	0.014	0.014	0.000	0.000	0.000	0.000
16	C	16	CYS	0	-0.046	-0.020	29.626	0.010	0.010	0.000	0.000	0.000	0.000
17	C	17	MET	0	-0.031	0.007	29.201	0.010	0.010	0.000	0.000	0.000	0.000
18	C	18	VAL	0	-0.019	-0.006	32.688	0.005	0.005	0.000	0.000	0.000	0.000
19	C	19	GLN	0	0.032	0.019	36.404	-0.004	-0.004	0.000	0.000	0.000	0.000
20	C	20	VAL	0	-0.029	-0.023	38.824	0.003	0.003	0.000	0.000	0.000	0.000
21	C	21	THR	0	0.032	0.012	41.601	-0.001	-0.001	0.000	0.000	0.000	0.000
22	C	22	CYS	0	-0.058	-0.021	44.783	0.002	0.002	0.000	0.000	0.000	0.000
23	C	23	GLY	0	0.047	0.027	47.654	0.001	0.001	0.000	0.000	0.000	0.000
24	C	24	THR	0	-0.023	-0.017	49.003	0.000	0.000	0.000	0.000	0.000	0.000
25	C	25	THR	0	-0.052	-0.007	43.783	0.000	0.000	0.000	0.000	0.000	0.000
26	C	26	THR	0	0.000	-0.016	40.445	0.001	0.001	0.000	0.000	0.000	0.000
27	C	27	LEU	0	-0.052	-0.019	38.123	0.000	0.000	0.000	0.000	0.000	0.000
28	C	28	ASN	0	-0.028	-0.021	34.158	0.001	0.001	0.000	0.000	0.000	0.000
29	C	29	GLY	0	0.004	-0.009	36.187	0.003	0.003	0.000	0.000	0.000	0.000
30	C	30	LEU	0	-0.003	0.007	30.411	-0.004	-0.004	0.000	0.000	0.000	0.000
31	C	31	TRP	0	-0.010	-0.012	34.323	0.005	0.005	0.000	0.000	0.000	0.000
32	C	32	LEU	0	-0.011	-0.005	31.202	-0.008	-0.008	0.000	0.000	0.000	0.000
33	C	33	ASP	-1	-0.792	-0.892	35.247	-0.119	-0.119	0.000	0.000	0.000	0.000
34	C	34	ASP	-1	-0.826	-0.902	37.789	-0.089	-0.089	0.000	0.000	0.000	0.000
35	C	35	VAL	0	-0.023	-0.010	39.054	0.007	0.007	0.000	0.000	0.000	0.000
36	C	36	VAL	0	0.001	-0.005	38.124	-0.006	-0.006	0.000	0.000	0.000	0.000
37	C	37	TYR	0	0.013	0.011	36.019	0.007	0.007	0.000	0.000	0.000	0.000
38	C	38	CYS	0	0.023	0.004	36.982	-0.003	-0.003	0.000	0.000	0.000	0.000
39	C	39	PRO	0	0.041	0.020	37.030	0.002	0.002	0.000	0.000	0.000	0.000
40	C	40	ARG	1	0.839	0.909	39.666	0.078	0.078	0.000	0.000	0.000	0.000
41	C	41	HIS	0	0.007	-0.009	39.098	0.003	0.003	0.000	0.000	0.000	0.000
42	C	42	VAL	0	0.005	0.003	42.381	0.003	0.003	0.000	0.000	0.000	0.000
43	C	43	ILE	0	-0.046	-0.030	44.128	0.003	0.003	0.000	0.000	0.000	0.000
44	C	44	CYS	0	-0.064	-0.016	46.856	0.003	0.003	0.000	0.000	0.000	0.000
45	C	45	THR	0	0.027	-0.001	47.659	-0.001	-0.001	0.000	0.000	0.000	0.000
46	C	46	SER	0	0.027	-0.014	48.254	-0.001	-0.001	0.000	0.000	0.000	0.000
47	C	47	GLU	-1	-0.919	-0.955	49.215	-0.041	-0.041	0.000	0.000	0.000	0.000
48	C	48	ASP	-1	-0.783	-0.873	50.566	-0.051	-0.051	0.000	0.000	0.000	0.000
49	C	49	MET	0	-0.069	-0.030	44.252	-0.001	-0.001	0.000	0.000	0.000	0.000
50	C	50	LEU	0	-0.016	0.004	49.027	-0.001	-0.001	0.000	0.000	0.000	0.000
51	C	51	ASN	0	-0.026	-0.020	51.424	-0.001	-0.001	0.000	0.000	0.000	0.000
52	C	52	PRO	0	-0.033	0.000	48.146	0.001	0.001	0.000	0.000	0.000	0.000
53	C	53	ASN	0	0.048	0.029	50.954	-0.003	-0.003	0.000	0.000	0.000	0.000
54	C	54	TYR	0	0.039	-0.033	45.487	0.000	0.000	0.000	0.000	0.000	0.000
55	C	55	GLU	-1	-0.903	-0.941	50.375	-0.057	-0.057	0.000	0.000	0.000	0.000
56	C	56	ASP	-1	-0.860	-0.918	52.661	-0.046	-0.046	0.000	0.000	0.000	0.000
57	C	57	LEU	0	0.025	0.002	51.009	0.000	0.000	0.000	0.000	0.000	0.000
58	C	58	LEU	0	-0.023	-0.018	48.347	0.000	0.000	0.000	0.000	0.000	0.000
59	C	59	ILE	0	-0.049	-0.016	51.812	0.000	0.000	0.000	0.000	0.000	0.000
60	C	60	ARG	1	0.828	0.907	55.295	0.046	0.046	0.000	0.000	0.000	0.000
61	C	61	LYS	1	0.868	0.966	50.530	0.056	0.056	0.000	0.000	0.000	0.000
62	C	62	SER	0	0.014	-0.010	53.603	-0.001	-0.001	0.000	0.000	0.000	0.000
63	C	63	ASN	0	0.022	0.006	50.418	-0.003	-0.003	0.000	0.000	0.000	0.000
64	C	64	HIS	0	0.043	0.017	50.175	-0.002	-0.002	0.000	0.000	0.000	0.000
65	C	65	ASN	0	-0.031	-0.013	51.665	0.000	0.000	0.000	0.000	0.000	0.000
66	C	66	PHE	0	0.011	0.008	45.874	-0.001	-0.001	0.000	0.000	0.000	0.000
67	C	67	LEU	0	0.006	0.019	45.405	0.000	0.000	0.000	0.000	0.000	0.000
68	C	68	VAL	0	0.027	0.009	40.893	-0.002	-0.002	0.000	0.000	0.000	0.000
69	C	69	GLN	0	-0.011	-0.003	41.307	0.003	0.003	0.000	0.000	0.000	0.000
70	C	70	ALA	0	0.071	0.039	37.631	-0.005	-0.005	0.000	0.000	0.000	0.000
71	C	71	GLY	0	0.014	0.002	37.716	0.001	0.001	0.000	0.000	0.000	0.000
72	C	72	ASN	0	-0.039	-0.029	38.352	0.005	0.005	0.000	0.000	0.000	0.000
73	C	73	VAL	0	-0.011	0.013	41.113	0.004	0.004	0.000	0.000	0.000	0.000
74	C	74	GLN	0	-0.012	-0.011	42.363	-0.003	-0.003	0.000	0.000	0.000	0.000
75	C	75	LEU	0	-0.011	0.001	39.885	0.001	0.001	0.000	0.000	0.000	0.000
76	C	76	ARG	1	0.881	0.922	44.564	0.062	0.062	0.000	0.000	0.000	0.000
77	C	77	VAL	0	0.028	0.025	45.530	-0.002	-0.002	0.000	0.000	0.000	0.000
78	C	78	ILE	0	-0.030	-0.024	47.662	0.004	0.004	0.000	0.000	0.000	0.000
79	C	79	GLY	0	-0.006	-0.012	48.808	0.002	0.002	0.000	0.000	0.000	0.000
80	C	80	HIS	1	0.858	0.941	47.041	0.059	0.059	0.000	0.000	0.000	0.000
81	C	81	SER	0	-0.029	-0.012	45.888	0.002	0.002	0.000	0.000	0.000	0.000
82	C	82	MET	0	0.004	-0.002	45.063	-0.002	-0.002	0.000	0.000	0.000	0.000
83	C	83	GLN	0	-0.010	0.006	40.164	0.001	0.001	0.000	0.000	0.000	0.000
84	C	84	ASN	0	-0.007	0.001	40.816	0.000	0.000	0.000	0.000	0.000	0.000
85	C	85	CYS	0	-0.030	-0.018	40.199	0.005	0.005	0.000	0.000	0.000	0.000
86	C	86	VAL	0	-0.028	0.003	37.071	-0.002	-0.002	0.000	0.000	0.000	0.000
87	C	87	LEU	0	-0.041	-0.024	40.502	0.004	0.004	0.000	0.000	0.000	0.000
88	C	88	LYS	1	0.928	0.962	39.704	0.095	0.095	0.000	0.000	0.000	0.000
89	C	89	LEU	0	-0.033	-0.024	42.104	0.006	0.006	0.000	0.000	0.000	0.000
90	C	90	LYS	1	0.866	0.930	42.759	0.082	0.082	0.000	0.000	0.000	0.000
91	C	91	VAL	0	-0.015	-0.015	41.679	0.004	0.004	0.000	0.000	0.000	0.000
92	C	92	ASP	-1	-0.835	-0.916	44.944	-0.066	-0.066	0.000	0.000	0.000	0.000
93	C	93	THR	0	-0.068	-0.023	41.233	0.002	0.002	0.000	0.000	0.000	0.000
94	C	94	ALA	0	0.034	0.012	39.438	-0.002	-0.002	0.000	0.000	0.000	0.000
95	C	95	ASN	0	-0.018	-0.024	33.213	0.005	0.005	0.000	0.000	0.000	0.000
96	C	96	PRO	0	-0.016	0.003	35.908	-0.005	-0.005	0.000	0.000	0.000	0.000
97	C	97	LYS	1	0.915	0.963	30.882	0.126	0.126	0.000	0.000	0.000	0.000
98	C	98	THR	0	0.001	-0.005	30.877	-0.011	-0.011	0.000	0.000	0.000	0.000
99	C	99	PRO	0	-0.035	-0.002	27.323	-0.001	-0.001	0.000	0.000	0.000	0.000
100	C	100	LYS	1	0.961	0.965	27.493	0.165	0.165	0.000	0.000	0.000	0.000
101	C	101	TYR	0	-0.048	-0.030	27.563	-0.019	-0.019	0.000	0.000	0.000	0.000
102	C	102	LYS	1	0.929	0.944	27.632	0.208	0.208	0.000	0.000	0.000	0.000
103	C	103	PHE	0	-0.015	-0.002	29.340	-0.008	-0.008	0.000	0.000	0.000	0.000
104	C	104	VAL	0	0.022	0.014	26.464	0.004	0.004	0.000	0.000	0.000	0.000
105	C	105	ARG	1	0.799	0.874	29.897	0.122	0.122	0.000	0.000	0.000	0.000
106	C	106	ILE	0	-0.048	-0.022	25.093	-0.004	-0.004	0.000	0.000	0.000	0.000
107	C	107	GLN	0	0.037	0.003	26.742	0.022	0.022	0.000	0.000	0.000	0.000
108	C	108	PRO	0	-0.001	-0.014	26.415	-0.015	-0.015	0.000	0.000	0.000	0.000
109	C	109	GLY	0	0.032	0.020	23.823	0.001	0.001	0.000	0.000	0.000	0.000
110	C	110	GLN	0	0.015	0.016	21.708	-0.012	-0.012	0.000	0.000	0.000	0.000
111	C	111	THR	0	-0.010	-0.009	17.470	0.028	0.028	0.000	0.000	0.000	0.000
112	C	112	PHE	0	-0.002	0.005	20.551	-0.001	-0.001	0.000	0.000	0.000	0.000
113	C	113	SER	0	0.027	0.016	18.569	-0.018	-0.018	0.000	0.000	0.000	0.000
114	C	114	VAL	0	0.001	0.004	20.817	0.021	0.021	0.000	0.000	0.000	0.000
115	C	115	LEU	0	-0.015	-0.005	23.350	-0.014	-0.014	0.000	0.000	0.000	0.000
116	C	116	ALA	0	0.019	0.017	25.373	0.016	0.016	0.000	0.000	0.000	0.000
117	C	117	CYS	0	-0.045	-0.012	27.910	-0.006	-0.006	0.000	0.000	0.000	0.000
118	C	118	TYR	0	0.063	0.026	30.438	0.007	0.007	0.000	0.000	0.000	0.000
119	C	119	ASN	0	-0.046	-0.027	34.283	-0.002	-0.002	0.000	0.000	0.000	0.000
120	C	120	GLY	0	0.046	0.023	34.615	0.003	0.003	0.000	0.000	0.000	0.000
121	C	121	SER	0	-0.070	-0.028	32.398	-0.004	-0.004	0.000	0.000	0.000	0.000
122	C	122	PRO	0	0.010	-0.001	26.888	0.001	0.001	0.000	0.000	0.000	0.000
123	C	123	SER	0	-0.064	-0.032	28.232	0.008	0.008	0.000	0.000	0.000	0.000
124	C	124	GLY	0	0.029	0.007	24.022	0.000	0.000	0.000	0.000	0.000	0.000
125	C	125	VAL	0	-0.020	-0.013	19.263	0.007	0.007	0.000	0.000	0.000	0.000
126	C	126	TYR	0	0.002	0.015	19.338	-0.010	-0.010	0.000	0.000	0.000	0.000
127	C	127	GLN	0	0.046	0.019	15.893	0.024	0.024	0.000	0.000	0.000	0.000
128	C	128	CYS	0	-0.068	-0.024	18.762	0.027	0.027	0.000	0.000	0.000	0.000
129	C	129	ALA	0	0.052	0.013	20.922	-0.024	-0.024	0.000	0.000	0.000	0.000
130	C	130	MET	0	-0.051	-0.004	22.599	0.023	0.023	0.000	0.000	0.000	0.000
131	C	131	ARG	1	0.720	0.817	23.255	0.138	0.138	0.000	0.000	0.000	0.000
132	C	132	PRO	0	0.026	0.008	26.719	-0.001	-0.001	0.000	0.000	0.000	0.000
133	C	133	ASN	0	-0.049	0.007	29.667	-0.005	-0.005	0.000	0.000	0.000	0.000
134	C	134	PHE	0	-0.003	-0.020	31.117	0.005	0.005	0.000	0.000	0.000	0.000
135	C	135	THR	0	-0.065	-0.040	30.978	0.003	0.003	0.000	0.000	0.000	0.000
136	C	136	ILE	0	0.023	0.013	26.428	-0.010	-0.010	0.000	0.000	0.000	0.000
137	C	137	LYS	1	0.973	0.983	24.896	0.126	0.126	0.000	0.000	0.000	0.000
138	C	138	GLY	0	0.022	0.021	25.207	-0.017	-0.017	0.000	0.000	0.000	0.000
139	C	139	SER	0	-0.018	-0.019	26.191	0.014	0.014	0.000	0.000	0.000	0.000
140	C	140	PHE	0	-0.058	-0.041	28.035	-0.012	-0.012	0.000	0.000	0.000	0.000
141	C	141	LEU	0	0.112	0.073	31.216	0.008	0.008	0.000	0.000	0.000	0.000
142	C	142	ASN	0	0.053	0.017	34.375	-0.006	-0.006	0.000	0.000	0.000	0.000
143	C	143	GLY	0	0.058	0.034	36.956	-0.001	-0.001	0.000	0.000	0.000	0.000
144	C	144	SER	0	-0.008	-0.004	32.138	-0.004	-0.004	0.000	0.000	0.000	0.000
145	C	145	CYS	0	-0.032	-0.002	33.274	-0.007	-0.007	0.000	0.000	0.000	0.000
146	C	146	GLY	0	0.032	0.013	34.749	0.003	0.003	0.000	0.000	0.000	0.000
147	C	147	SER	0	-0.014	-0.007	29.337	-0.007	-0.007	0.000	0.000	0.000	0.000
148	C	148	VAL	0	-0.043	-0.025	27.405	0.005	0.005	0.000	0.000	0.000	0.000
149	C	149	GLY	0	0.012	-0.007	25.232	-0.009	-0.009	0.000	0.000	0.000	0.000
150	C	150	PHE	0	-0.036	-0.039	21.030	0.014	0.014	0.000	0.000	0.000	0.000
151	C	151	ASN	0	0.062	0.039	19.904	-0.053	-0.053	0.000	0.000	0.000	0.000
152	C	152	ILE	0	-0.040	-0.023	19.149	0.036	0.036	0.000	0.000	0.000	0.000
153	C	153	ASP	-1	-0.876	-0.913	18.726	-0.377	-0.377	0.000	0.000	0.000	0.000
154	C	154	TYR	0	0.026	-0.010	19.266	-0.025	-0.025	0.000	0.000	0.000	0.000
155	C	155	ASP	-1	-0.889	-0.929	20.992	-0.271	-0.271	0.000	0.000	0.000	0.000
156	C	156	CYS	0	-0.037	-0.019	22.859	0.035	0.035	0.000	0.000	0.000	0.000
157	C	157	VAL	0	-0.007	-0.002	23.630	-0.022	-0.022	0.000	0.000	0.000	0.000
158	C	158	SER	0	-0.014	-0.003	24.234	0.033	0.033	0.000	0.000	0.000	0.000
159	C	159	PHE	0	0.040	0.004	25.308	-0.015	-0.015	0.000	0.000	0.000	0.000
160	C	160	CYS	0	0.016	0.010	25.571	0.003	0.003	0.000	0.000	0.000	0.000
161	C	161	TYR	0	-0.013	0.016	27.782	0.009	0.009	0.000	0.000	0.000	0.000
162	C	162	MET	0	0.021	0.033	29.542	-0.002	-0.002	0.000	0.000	0.000	0.000
163	C	163	HIS	0	0.030	0.019	31.275	0.002	0.002	0.000	0.000	0.000	0.000
164	C	164	HIS	1	0.786	0.876	32.993	0.111	0.111	0.000	0.000	0.000	0.000
165	C	165	MET	0	0.001	0.002	35.621	0.005	0.005	0.000	0.000	0.000	0.000
166	C	166	GLU	-1	-0.839	-0.910	34.259	-0.097	-0.097	0.000	0.000	0.000	0.000
167	C	167	LEU	0	-0.030	-0.007	35.451	0.006	0.006	0.000	0.000	0.000	0.000
168	C	168	PRO	0	0.030	-0.006	37.103	-0.001	-0.001	0.000	0.000	0.000	0.000
169	C	169	THR	0	-0.030	-0.010	33.381	0.002	0.002	0.000	0.000	0.000	0.000
170	C	170	GLY	0	0.037	0.030	33.686	0.001	0.001	0.000	0.000	0.000	0.000
171	C	171	VAL	0	-0.055	-0.015	30.311	-0.006	-0.006	0.000	0.000	0.000	0.000
172	C	172	HIS	0	-0.063	-0.045	30.257	-0.002	-0.002	0.000	0.000	0.000	0.000
173	C	173	ALA	0	0.069	0.030	31.998	-0.004	-0.004	0.000	0.000	0.000	0.000
174	C	174	GLY	0	0.052	0.003	33.368	0.001	0.001	0.000	0.000	0.000	0.000
175	C	175	THR	0	-0.054	-0.020	34.073	0.003	0.003	0.000	0.000	0.000	0.000
176	C	176	ASP	-1	-0.694	-0.833	32.122	-0.134	-0.134	0.000	0.000	0.000	0.000
177	C	177	LEU	0	-0.033	-0.025	30.823	0.007	0.007	0.000	0.000	0.000	0.000
178	C	178	GLU	-1	-0.835	-0.890	34.245	-0.108	-0.108	0.000	0.000	0.000	0.000
179	C	179	GLY	0	-0.021	-0.007	36.785	0.008	0.008	0.000	0.000	0.000	0.000
180	C	180	ASN	0	-0.020	-0.023	37.194	0.012	0.012	0.000	0.000	0.000	0.000
181	C	181	PHE	0	0.049	0.006	36.113	-0.007	-0.007	0.000	0.000	0.000	0.000
182	C	182	TYR	0	-0.054	-0.008	29.957	0.000	0.000	0.000	0.000	0.000	0.000
183	C	183	GLY	0	0.059	0.022	34.485	0.002	0.002	0.000	0.000	0.000	0.000
184	C	184	PRO	0	-0.095	-0.045	36.502	0.001	0.001	0.000	0.000	0.000	0.000
185	C	185	PHE	0	0.019	0.016	35.054	0.005	0.005	0.000	0.000	0.000	0.000
186	C	186	VAL	0	-0.004	-0.012	40.238	-0.001	-0.001	0.000	0.000	0.000	0.000
187	C	187	ASP	-1	-0.731	-0.833	41.455	-0.077	-0.077	0.000	0.000	0.000	0.000
188	C	188	ARG	1	0.893	0.941	42.938	0.061	0.061	0.000	0.000	0.000	0.000
189	C	189	GLN	0	-0.025	-0.001	44.706	-0.001	-0.001	0.000	0.000	0.000	0.000
190	C	190	THR	0	0.010	-0.003	46.103	0.004	0.004	0.000	0.000	0.000	0.000
191	C	191	ALA	0	0.015	0.009	45.540	-0.002	-0.002	0.000	0.000	0.000	0.000
192	C	192	GLN	0	-0.007	-0.002	41.510	-0.004	-0.004	0.000	0.000	0.000	0.000
193	C	193	ALA	0	0.014	-0.008	40.049	0.001	0.001	0.000	0.000	0.000	0.000
194	C	194	ALA	0	0.019	0.022	34.809	-0.001	-0.001	0.000	0.000	0.000	0.000
195	C	195	GLY	0	0.006	0.010	36.891	0.005	0.005	0.000	0.000	0.000	0.000
196	C	196	THR	0	0.004	-0.013	34.554	-0.004	-0.004	0.000	0.000	0.000	0.000
197	C	197	ASP	-1	-0.826	-0.897	28.692	-0.112	-0.112	0.000	0.000	0.000	0.000
198	C	198	THR	0	-0.048	-0.048	29.698	0.007	0.007	0.000	0.000	0.000	0.000
199	C	199	THR	0	-0.004	-0.003	23.525	-0.010	-0.010	0.000	0.000	0.000	0.000
200	C	200	ILE	0	-0.027	-0.007	22.467	0.005	0.005	0.000	0.000	0.000	0.000
201	C	201	THR	0	0.013	-0.026	22.088	-0.012	-0.012	0.000	0.000	0.000	0.000
202	C	202	VAL	0	0.018	0.013	20.517	0.001	0.001	0.000	0.000	0.000	0.000
203	C	203	ASN	0	-0.016	-0.031	18.211	-0.032	-0.032	0.000	0.000	0.000	0.000
204	C	204	VAL	0	0.007	0.010	17.283	-0.018	-0.018	0.000	0.000	0.000	0.000
205	C	205	LEU	0	-0.038	-0.020	17.567	0.013	0.013	0.000	0.000	0.000	0.000
206	C	206	ALA	0	0.024	0.023	14.639	0.006	0.006	0.000	0.000	0.000	0.000
207	C	207	TRP	0	0.021	0.010	13.090	-0.020	-0.020	0.000	0.000	0.000	0.000
208	C	208	LEU	0	0.029	0.016	12.995	0.041	0.041	0.000	0.000	0.000	0.000
209	C	209	TYR	0	-0.009	-0.027	12.945	0.059	0.059	0.000	0.000	0.000	0.000
210	C	210	ALA	0	0.021	0.004	9.099	0.022	0.022	0.000	0.000	0.000	0.000
211	C	211	ALA	0	0.007	-0.003	8.932	0.180	0.180	0.000	0.000	0.000	0.000
212	C	212	VAL	0	-0.051	-0.018	10.901	0.196	0.196	0.000	0.000	0.000	0.000
213	C	213	ILE	0	-0.056	-0.024	5.825	0.154	0.154	0.000	0.000	0.000	0.000
214	C	214	ASN	0	-0.093	-0.052	4.967	1.104	1.121	-0.001	-0.001	-0.015	0.000
215	C	215	GLY	0	0.007	0.014	7.319	0.278	0.278	0.000	0.000	0.000	0.000
216	C	216	ASP	-1	-0.815	-0.901	10.657	0.299	0.299	0.000	0.000	0.000	0.000
217	C	217	ARG	1	0.973	0.968	12.959	-0.401	-0.401	0.000	0.000	0.000	0.000
218	C	218	TRP	0	-0.063	-0.033	16.127	-0.046	-0.046	0.000	0.000	0.000	0.000
219	C	219	PHE	0	0.037	0.018	15.056	-0.016	-0.016	0.000	0.000	0.000	0.000
220	C	220	LEU	0	-0.016	0.015	17.985	-0.027	-0.027	0.000	0.000	0.000	0.000
221	C	221	ASN	0	0.034	0.016	20.611	0.013	0.013	0.000	0.000	0.000	0.000
222	C	222	ARG	1	0.928	0.947	23.742	-0.062	-0.062	0.000	0.000	0.000	0.000
223	C	223	PHE	0	-0.051	-0.012	26.237	-0.006	-0.006	0.000	0.000	0.000	0.000
224	C	224	THR	0	0.043	0.007	26.388	0.003	0.003	0.000	0.000	0.000	0.000
225	C	225	THR	0	-0.048	-0.025	28.140	0.005	0.005	0.000	0.000	0.000	0.000
226	C	226	THR	0	-0.007	0.003	29.614	-0.008	-0.008	0.000	0.000	0.000	0.000
227	C	227	LEU	0	0.064	0.032	28.381	0.002	0.002	0.000	0.000	0.000	0.000
228	C	228	ASN	0	0.008	-0.009	31.137	-0.004	-0.004	0.000	0.000	0.000	0.000
229	C	229	ASP	-1	-0.816	-0.919	32.922	-0.021	-0.021	0.000	0.000	0.000	0.000
230	C	230	PHE	0	0.041	0.028	24.924	0.003	0.003	0.000	0.000	0.000	0.000
231	C	231	ASN	0	0.071	0.040	29.856	-0.002	-0.002	0.000	0.000	0.000	0.000
232	C	232	LEU	0	-0.008	-0.013	31.687	0.001	0.001	0.000	0.000	0.000	0.000
233	C	233	VAL	0	-0.046	-0.030	29.843	0.001	0.001	0.000	0.000	0.000	0.000
234	C	234	ALA	0	0.044	0.021	29.062	0.003	0.003	0.000	0.000	0.000	0.000
235	C	235	MET	0	0.004	0.002	30.330	0.000	0.000	0.000	0.000	0.000	0.000
236	C	236	LYS	1	0.855	0.941	33.575	0.024	0.024	0.000	0.000	0.000	0.000
237	C	237	TYR	0	0.015	0.010	29.431	0.004	0.004	0.000	0.000	0.000	0.000
238	C	238	ASN	0	-0.051	-0.013	29.973	-0.005	-0.005	0.000	0.000	0.000	0.000
239	C	239	TYR	0	0.023	0.002	23.310	-0.008	-0.008	0.000	0.000	0.000	0.000
240	C	240	GLU	-1	-0.841	-0.891	27.047	-0.095	-0.095	0.000	0.000	0.000	0.000
241	C	241	PRO	0	-0.018	-0.005	28.282	0.003	0.003	0.000	0.000	0.000	0.000
242	C	242	LEU	0	-0.023	-0.010	23.699	-0.010	-0.010	0.000	0.000	0.000	0.000
243	C	243	THR	0	-0.001	-0.009	27.770	0.013	0.013	0.000	0.000	0.000	0.000
244	C	244	GLN	0	0.031	-0.010	27.354	-0.008	-0.008	0.000	0.000	0.000	0.000
245	C	245	ASP	-1	-0.889	-0.941	26.561	-0.183	-0.183	0.000	0.000	0.000	0.000
246	C	246	HIS	0	0.068	0.026	23.819	-0.007	-0.007	0.000	0.000	0.000	0.000
247	C	247	VAL	0	-0.023	-0.018	22.588	-0.017	-0.017	0.000	0.000	0.000	0.000
248	C	248	ASP	-1	-0.924	-0.955	22.667	-0.188	-0.188	0.000	0.000	0.000	0.000
249	C	249	ILE	0	-0.008	-0.011	19.843	-0.023	-0.023	0.000	0.000	0.000	0.000
250	C	250	LEU	0	-0.050	-0.030	18.345	-0.045	-0.045	0.000	0.000	0.000	0.000
251	C	251	GLY	0	0.021	0.026	18.429	0.001	0.001	0.000	0.000	0.000	0.000
252	C	252	PRO	0	-0.003	-0.018	15.653	0.007	0.007	0.000	0.000	0.000	0.000
253	C	253	LEU	0	0.013	0.017	11.875	-0.020	-0.020	0.000	0.000	0.000	0.000
254	C	254	SER	0	-0.053	-0.026	14.689	0.041	0.041	0.000	0.000	0.000	0.000
255	C	255	ALA	0	0.010	0.004	16.649	0.038	0.038	0.000	0.000	0.000	0.000
256	C	256	GLN	0	-0.006	0.015	9.315	-0.042	-0.042	0.000	0.000	0.000	0.000
257	C	257	THR	0	-0.062	-0.057	12.427	0.078	0.078	0.000	0.000	0.000	0.000
258	C	258	GLY	0	0.009	0.010	14.478	0.060	0.060	0.000	0.000	0.000	0.000
259	C	259	ILE	0	-0.025	0.001	16.087	0.031	0.031	0.000	0.000	0.000	0.000
260	C	260	ALA	0	0.072	0.071	19.141	-0.039	-0.039	0.000	0.000	0.000	0.000
261	C	261	VAL	0	0.037	0.022	20.730	0.012	0.012	0.000	0.000	0.000	0.000
262	C	262	LEU	0	0.010	-0.004	22.133	0.007	0.007	0.000	0.000	0.000	0.000
263	C	263	ASP	-1	-0.824	-0.906	22.197	-0.002	-0.002	0.000	0.000	0.000	0.000
264	C	264	MET	0	-0.005	0.012	16.233	0.026	0.026	0.000	0.000	0.000	0.000
265	C	265	CYS	0	-0.062	-0.024	21.174	0.007	0.007	0.000	0.000	0.000	0.000
266	C	266	ALA	0	0.001	0.014	24.162	0.005	0.005	0.000	0.000	0.000	0.000
267	C	267	SER	0	-0.047	-0.029	21.192	0.008	0.008	0.000	0.000	0.000	0.000
268	C	268	LEU	0	0.032	0.009	21.685	0.007	0.007	0.000	0.000	0.000	0.000
269	C	269	LYS	1	0.837	0.914	23.514	0.012	0.012	0.000	0.000	0.000	0.000
270	C	270	GLU	-1	-0.913	-0.963	25.302	0.065	0.065	0.000	0.000	0.000	0.000
271	C	271	LEU	0	0.006	0.006	20.667	0.005	0.005	0.000	0.000	0.000	0.000
272	C	272	LEU	0	-0.056	-0.026	25.006	0.000	0.000	0.000	0.000	0.000	0.000
273	C	273	GLN	0	-0.052	-0.030	27.575	-0.004	-0.004	0.000	0.000	0.000	0.000
274	C	274	ASN	0	-0.094	-0.041	29.082	-0.007	-0.007	0.000	0.000	0.000	0.000
275	C	275	GLY	0	0.002	0.026	28.728	0.003	0.003	0.000	0.000	0.000	0.000
276	C	276	MET	0	-0.002	-0.008	23.515	0.016	0.016	0.000	0.000	0.000	0.000
277	C	277	ASN	0	-0.012	-0.001	25.763	-0.012	-0.012	0.000	0.000	0.000	0.000
278	C	278	GLY	0	0.009	0.010	24.967	-0.006	-0.006	0.000	0.000	0.000	0.000
279	C	279	ARG	1	0.788	0.873	16.119	-0.311	-0.311	0.000	0.000	0.000	0.000
280	C	280	THR	0	-0.020	-0.012	16.695	-0.023	-0.023	0.000	0.000	0.000	0.000
281	C	281	ILE	0	-0.007	0.007	14.544	0.068	0.068	0.000	0.000	0.000	0.000
282	C	282	LEU	0	0.020	0.009	8.390	-0.035	-0.035	0.000	0.000	0.000	0.000
283	C	283	GLY	0	-0.020	0.001	12.387	-0.067	-0.067	0.000	0.000	0.000	0.000
284	C	284	SER	0	-0.005	-0.022	14.385	-0.066	-0.066	0.000	0.000	0.000	0.000
285	C	285	ALA	0	-0.008	-0.005	17.156	0.022	0.022	0.000	0.000	0.000	0.000
286	C	286	LEU	0	-0.023	-0.002	20.180	0.002	0.002	0.000	0.000	0.000	0.000
287	C	287	LEU	0	0.014	0.012	18.987	-0.003	-0.003	0.000	0.000	0.000	0.000
288	C	288	GLU	-1	-0.792	-0.876	16.117	-0.236	-0.236	0.000	0.000	0.000	0.000
289	C	289	ASP	-1	-0.742	-0.845	17.897	-0.158	-0.158	0.000	0.000	0.000	0.000
290	C	290	GLU	-1	-0.842	-0.914	18.410	-0.213	-0.213	0.000	0.000	0.000	0.000
291	C	291	PHE	0	-0.031	-0.020	11.711	-0.050	-0.050	0.000	0.000	0.000	0.000
292	C	292	THR	0	0.023	0.002	15.670	0.032	0.032	0.000	0.000	0.000	0.000
293	C	293	PRO	0	0.046	-0.006	14.740	-0.070	-0.070	0.000	0.000	0.000	0.000
294	C	294	PHE	0	0.026	0.022	13.944	-0.086	-0.086	0.000	0.000	0.000	0.000
295	C	295	ASP	-1	-0.794	-0.878	12.885	-0.687	-0.687	0.000	0.000	0.000	0.000
296	C	296	VAL	0	-0.014	-0.005	9.557	-0.222	-0.222	0.000	0.000	0.000	0.000
297	C	297	VAL	0	-0.011	-0.003	8.942	-0.287	-0.287	0.000	0.000	0.000	0.000
298	C	298	ARG	1	0.896	0.958	9.511	0.595	0.595	0.000	0.000	0.000	0.000
299	C	299	GLN	0	-0.042	-0.031	5.976	-0.307	-0.307	0.000	0.000	0.000	0.000
300	C	300	CYS	0	-0.028	-0.012	4.757	-1.187	-1.053	-0.001	-0.006	-0.127	0.000
301	C	301	SER	0	-0.061	-0.019	4.903	-0.733	-0.674	-0.001	0.000	-0.057	0.000
302	C	302	GLY	0	0.003	0.009	6.784	-0.030	-0.030	0.000	0.000	0.000	0.000
303	C	303	VAL	0	-0.036	-0.025	8.040	0.088	0.088	0.000	0.000	0.000	0.000
304	C	304	THR	0	-0.023	-0.024	11.301	0.026	0.026	0.000	0.000	0.000	0.000
305	C	305	PHE	0	-0.051	-0.021	12.513	0.003	0.003	0.000	0.000	0.000	0.000
306	C	306	GLN	-1	-0.925	-0.949	17.192	-0.064	-0.064	0.000	0.000	0.000	0.000
307	C	401	HOH	0	-0.020	-0.019	17.927	-0.019	-0.019	0.000	0.000	0.000	0.000
308	C	403	HOH	0	-0.028	-0.035	40.027	0.002	0.002	0.000	0.000	0.000	0.000
309	C	404	HOH	0	-0.009	-0.015	14.644	-0.001	-0.001	0.000	0.000	0.000	0.000
310	C	405	HOH	0	-0.038	-0.028	36.762	0.002	0.002	0.000	0.000	0.000	0.000
311	C	407	HOH	0	0.004	0.003	35.518	0.002	0.002	0.000	0.000	0.000	0.000
312	C	409	HOH	0	-0.039	-0.027	15.065	0.017	0.017	0.000	0.000	0.000	0.000
313	C	410	HOH	0	0.008	0.005	37.199	-0.003	-0.003	0.000	0.000	0.000	0.000
314	C	415	HOH	0	0.043	0.029	49.266	-0.001	-0.001	0.000	0.000	0.000	0.000
315	C	418	HOH	0	-0.044	-0.028	45.458	0.000	0.000	0.000	0.000	0.000	0.000
316	C	420	HOH	0	0.007	0.002	19.202	-0.003	-0.003	0.000	0.000	0.000	0.000

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