FMO DATABASE

FMODB ID: MMGRZ

Calculation Name: 7CAM-B-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7CAM

Chain ID: B

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-07-04

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	339
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4277700.13271
FMO2-HF: Nuclear repulsion	4155184.597084
FMO2-HF: Total energy	-122515.535625
FMO2-MP2: Total energy	-122859.53914

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(B:3:PHE )

Summations of interaction energy for fragment #1(B:3:PHE )

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.
-22.389	-10.948	17.68	-8.063	-21.053	-0.032

Interaction energy analysis for fragmet #1(B:3:PHE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : -0.006

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	B	5	LYS	1	0.817	0.902	3.806	-0.657	1.378	-0.028	-0.821	-1.185	0.004
4	B	6	MET	0	-0.038	-0.017	6.484	0.029	0.029	0.000	0.000	0.000	0.000
5	B	7	ALA	0	0.001	0.013	8.466	-0.243	-0.243	0.000	0.000	0.000	0.000
6	B	8	PHE	0	0.012	-0.007	11.694	0.024	0.024	0.000	0.000	0.000	0.000
7	B	9	PRO	0	-0.010	-0.022	13.489	0.035	0.035	0.000	0.000	0.000	0.000
8	B	10	SER	0	-0.012	-0.023	16.366	-0.029	-0.029	0.000	0.000	0.000	0.000
9	B	11	GLY	0	0.045	0.032	19.173	-0.011	-0.011	0.000	0.000	0.000	0.000
10	B	12	LYS	1	0.868	0.921	20.418	0.042	0.042	0.000	0.000	0.000	0.000
11	B	13	VAL	0	0.031	0.015	20.745	-0.008	-0.008	0.000	0.000	0.000	0.000
12	B	14	GLU	-1	-0.841	-0.902	21.825	0.112	0.112	0.000	0.000	0.000	0.000
13	B	15	GLY	0	-0.075	-0.026	24.993	0.000	0.000	0.000	0.000	0.000	0.000
14	B	16	CYS	0	-0.050	-0.026	26.648	-0.007	-0.007	0.000	0.000	0.000	0.000
15	B	17	MET	0	-0.035	0.019	25.968	-0.009	-0.009	0.000	0.000	0.000	0.000
16	B	18	VAL	0	-0.019	-0.003	28.894	0.005	0.005	0.000	0.000	0.000	0.000
17	B	19	GLN	0	-0.014	-0.012	31.879	-0.003	-0.003	0.000	0.000	0.000	0.000
18	B	20	VAL	0	-0.023	-0.020	34.332	-0.003	-0.003	0.000	0.000	0.000	0.000
19	B	21	THR	0	0.027	0.002	36.454	0.001	0.001	0.000	0.000	0.000	0.000
20	B	22	CYS	0	-0.090	-0.055	39.258	-0.003	-0.003	0.000	0.000	0.000	0.000
21	B	23	GLY	0	0.014	0.023	41.433	-0.001	-0.001	0.000	0.000	0.000	0.000
22	B	24	THR	0	0.022	-0.005	41.966	0.001	0.001	0.000	0.000	0.000	0.000
23	B	25	THR	0	-0.033	0.011	36.745	0.004	0.004	0.000	0.000	0.000	0.000
24	B	26	THR	0	0.006	0.001	35.216	0.000	0.000	0.000	0.000	0.000	0.000
25	B	27	LEU	0	-0.012	0.005	31.787	0.000	0.000	0.000	0.000	0.000	0.000
26	B	28	ASN	0	-0.054	-0.034	28.715	0.009	0.009	0.000	0.000	0.000	0.000
27	B	29	GLY	0	0.034	0.008	30.849	-0.007	-0.007	0.000	0.000	0.000	0.000
28	B	30	LEU	0	-0.003	-0.005	26.016	0.006	0.006	0.000	0.000	0.000	0.000
29	B	31	TRP	0	-0.046	-0.016	29.546	-0.003	-0.003	0.000	0.000	0.000	0.000
30	B	32	LEU	0	0.039	0.019	27.149	0.002	0.002	0.000	0.000	0.000	0.000
31	B	33	ASP	-1	-0.823	-0.902	31.314	-0.038	-0.038	0.000	0.000	0.000	0.000
32	B	34	ASP	-1	-0.840	-0.897	34.382	-0.027	-0.027	0.000	0.000	0.000	0.000
33	B	35	VAL	0	-0.005	0.006	34.666	0.001	0.001	0.000	0.000	0.000	0.000
34	B	36	VAL	0	-0.022	-0.025	33.553	0.001	0.001	0.000	0.000	0.000	0.000
35	B	37	TYR	0	-0.031	-0.034	30.373	-0.004	-0.004	0.000	0.000	0.000	0.000
36	B	38	CYS	0	0.049	0.027	31.141	0.005	0.005	0.000	0.000	0.000	0.000
37	B	39	PRO	0	0.033	0.019	29.613	-0.005	-0.005	0.000	0.000	0.000	0.000
38	B	40	ARG	1	0.823	0.885	32.247	0.046	0.046	0.000	0.000	0.000	0.000
39	B	41	HIS	0	-0.017	-0.010	31.367	0.004	0.004	0.000	0.000	0.000	0.000
40	B	42	VAL	0	0.016	0.007	35.857	0.003	0.003	0.000	0.000	0.000	0.000
41	B	43	ILE	0	-0.034	-0.030	37.263	0.003	0.003	0.000	0.000	0.000	0.000
42	B	44	CYS	0	-0.074	-0.020	39.144	0.000	0.000	0.000	0.000	0.000	0.000
43	B	45	THR	0	0.044	-0.013	40.793	0.002	0.002	0.000	0.000	0.000	0.000
44	B	46	SER	0	-0.044	-0.028	39.705	0.002	0.002	0.000	0.000	0.000	0.000
45	B	47	GLU	-1	-0.914	-0.962	40.966	-0.007	-0.007	0.000	0.000	0.000	0.000
46	B	48	ASP	-1	-0.821	-0.872	42.487	-0.015	-0.015	0.000	0.000	0.000	0.000
47	B	49	MET	0	-0.015	-0.002	36.328	-0.003	-0.003	0.000	0.000	0.000	0.000
48	B	50	LEU	0	0.020	0.010	39.390	-0.004	-0.004	0.000	0.000	0.000	0.000
49	B	51	ASN	0	-0.047	-0.026	41.414	-0.005	-0.005	0.000	0.000	0.000	0.000
50	B	52	PRO	0	0.037	0.057	39.244	0.001	0.001	0.000	0.000	0.000	0.000
51	B	53	ASN	0	0.020	0.007	42.215	-0.003	-0.003	0.000	0.000	0.000	0.000
52	B	54	TYR	0	0.063	-0.008	36.694	0.003	0.003	0.000	0.000	0.000	0.000
53	B	55	GLU	-1	-0.893	-0.944	41.735	-0.033	-0.033	0.000	0.000	0.000	0.000
54	B	56	ASP	-1	-0.830	-0.882	44.602	-0.016	-0.016	0.000	0.000	0.000	0.000
55	B	57	LEU	0	0.004	-0.002	42.853	0.002	0.002	0.000	0.000	0.000	0.000
56	B	58	LEU	0	-0.027	-0.021	41.140	0.002	0.002	0.000	0.000	0.000	0.000
57	B	59	ILE	0	-0.030	-0.011	44.719	0.001	0.001	0.000	0.000	0.000	0.000
58	B	60	ARG	1	0.787	0.876	48.100	0.017	0.017	0.000	0.000	0.000	0.000
59	B	61	LYS	1	0.890	0.971	43.856	0.011	0.011	0.000	0.000	0.000	0.000
60	B	62	SER	0	0.051	0.020	47.685	-0.002	-0.002	0.000	0.000	0.000	0.000
61	B	63	ASN	0	-0.006	-0.016	45.824	-0.001	-0.001	0.000	0.000	0.000	0.000
62	B	64	HIS	0	0.021	0.003	45.630	0.000	0.000	0.000	0.000	0.000	0.000
63	B	65	ASN	0	-0.054	-0.016	45.998	0.001	0.001	0.000	0.000	0.000	0.000
64	B	66	PHE	0	0.026	0.008	40.619	0.000	0.000	0.000	0.000	0.000	0.000
65	B	67	LEU	0	0.010	0.026	41.077	0.000	0.000	0.000	0.000	0.000	0.000
66	B	68	VAL	0	0.027	0.006	36.979	0.001	0.001	0.000	0.000	0.000	0.000
67	B	69	GLN	0	-0.023	-0.025	37.724	0.001	0.001	0.000	0.000	0.000	0.000
68	B	70	ALA	0	0.059	0.035	34.887	0.000	0.000	0.000	0.000	0.000	0.000
69	B	71	GLY	0	0.022	0.011	35.083	0.002	0.002	0.000	0.000	0.000	0.000
70	B	72	ASN	0	-0.044	-0.021	35.825	-0.001	-0.001	0.000	0.000	0.000	0.000
71	B	73	VAL	0	-0.001	0.010	38.943	-0.001	-0.001	0.000	0.000	0.000	0.000
72	B	74	GLN	0	0.015	0.000	39.703	-0.002	-0.002	0.000	0.000	0.000	0.000
73	B	75	LEU	0	0.029	0.014	36.917	0.000	0.000	0.000	0.000	0.000	0.000
74	B	76	ARG	1	0.836	0.915	41.352	-0.002	-0.002	0.000	0.000	0.000	0.000
75	B	77	VAL	0	0.055	0.035	40.837	-0.002	-0.002	0.000	0.000	0.000	0.000
76	B	78	ILE	0	-0.030	-0.020	43.336	0.001	0.001	0.000	0.000	0.000	0.000
77	B	79	GLY	0	0.006	-0.003	43.592	-0.001	-0.001	0.000	0.000	0.000	0.000
78	B	80	HIS	1	0.872	0.939	41.368	0.019	0.019	0.000	0.000	0.000	0.000
79	B	81	SER	0	-0.042	-0.011	40.072	0.000	0.000	0.000	0.000	0.000	0.000
80	B	82	MET	0	0.038	0.019	37.546	0.001	0.001	0.000	0.000	0.000	0.000
81	B	83	GLN	0	-0.005	0.011	32.963	0.004	0.004	0.000	0.000	0.000	0.000
82	B	84	ASN	0	0.055	0.016	33.180	0.002	0.002	0.000	0.000	0.000	0.000
83	B	85	CYS	0	-0.075	-0.031	31.785	0.000	0.000	0.000	0.000	0.000	0.000
84	B	86	VAL	0	-0.039	0.005	30.180	0.004	0.004	0.000	0.000	0.000	0.000
85	B	87	LEU	0	-0.054	-0.026	33.206	0.000	0.000	0.000	0.000	0.000	0.000
86	B	88	LYS	1	0.908	0.958	34.328	0.051	0.051	0.000	0.000	0.000	0.000
87	B	89	LEU	0	-0.003	-0.006	36.642	0.001	0.001	0.000	0.000	0.000	0.000
88	B	90	LYS	1	0.848	0.922	37.964	0.027	0.027	0.000	0.000	0.000	0.000
89	B	91	VAL	0	-0.018	-0.032	37.798	0.003	0.003	0.000	0.000	0.000	0.000
90	B	92	ASP	-1	-0.877	-0.925	40.757	-0.003	-0.003	0.000	0.000	0.000	0.000
91	B	93	THR	0	-0.015	0.001	39.493	0.000	0.000	0.000	0.000	0.000	0.000
92	B	94	ALA	0	0.059	0.020	36.826	-0.001	-0.001	0.000	0.000	0.000	0.000
93	B	95	ASN	0	0.000	0.005	30.677	0.007	0.007	0.000	0.000	0.000	0.000
94	B	96	PRO	0	0.025	0.031	33.465	-0.004	-0.004	0.000	0.000	0.000	0.000
95	B	97	LYS	1	0.898	0.946	29.314	-0.033	-0.033	0.000	0.000	0.000	0.000
96	B	98	THR	0	0.013	0.005	28.691	-0.001	-0.001	0.000	0.000	0.000	0.000
97	B	99	PRO	0	-0.020	0.001	24.502	-0.002	-0.002	0.000	0.000	0.000	0.000
98	B	100	LYS	1	0.850	0.873	24.571	0.095	0.095	0.000	0.000	0.000	0.000
99	B	101	TYR	0	-0.079	-0.053	23.876	-0.006	-0.006	0.000	0.000	0.000	0.000
100	B	102	LYS	1	0.915	0.918	22.312	0.129	0.129	0.000	0.000	0.000	0.000
101	B	103	PHE	0	0.014	0.011	23.971	0.002	0.002	0.000	0.000	0.000	0.000
102	B	104	VAL	0	-0.001	0.000	19.923	-0.002	-0.002	0.000	0.000	0.000	0.000
103	B	105	ARG	1	0.821	0.904	22.395	0.129	0.129	0.000	0.000	0.000	0.000
104	B	106	ILE	0	-0.017	-0.006	16.290	-0.012	-0.012	0.000	0.000	0.000	0.000
105	B	107	GLN	0	0.036	0.002	17.935	0.023	0.023	0.000	0.000	0.000	0.000
106	B	108	PRO	0	-0.013	-0.020	16.778	-0.025	-0.025	0.000	0.000	0.000	0.000
107	B	109	GLY	0	0.012	0.014	13.414	-0.011	-0.011	0.000	0.000	0.000	0.000
108	B	110	GLN	0	-0.040	-0.008	11.551	-0.099	-0.099	0.000	0.000	0.000	0.000
109	B	111	THR	0	-0.027	-0.044	8.002	0.078	0.078	0.000	0.000	0.000	0.000
110	B	112	PHE	0	-0.013	-0.007	11.360	0.008	0.008	0.000	0.000	0.000	0.000
111	B	113	SER	0	0.033	0.024	12.731	0.054	0.054	0.000	0.000	0.000	0.000
112	B	114	VAL	0	-0.003	-0.006	14.640	-0.026	-0.026	0.000	0.000	0.000	0.000
113	B	115	LEU	0	-0.011	0.010	17.860	0.035	0.035	0.000	0.000	0.000	0.000
114	B	116	ALA	0	0.091	0.061	20.659	-0.019	-0.019	0.000	0.000	0.000	0.000
115	B	117	CYS	0	-0.054	0.007	22.429	0.019	0.019	0.000	0.000	0.000	0.000
116	B	118	TYR	0	0.024	0.009	24.240	-0.012	-0.012	0.000	0.000	0.000	0.000
117	B	119	ASN	0	-0.020	-0.009	29.344	0.000	0.000	0.000	0.000	0.000	0.000
118	B	120	GLY	0	0.059	0.025	30.681	0.000	0.000	0.000	0.000	0.000	0.000
119	B	121	SER	0	-0.034	0.005	29.450	0.004	0.004	0.000	0.000	0.000	0.000
120	B	122	PRO	0	0.036	-0.007	24.330	0.000	0.000	0.000	0.000	0.000	0.000
121	B	123	SER	0	-0.069	-0.029	23.835	0.012	0.012	0.000	0.000	0.000	0.000
122	B	124	GLY	0	0.049	0.016	19.899	0.028	0.028	0.000	0.000	0.000	0.000
123	B	125	VAL	0	-0.015	-0.006	15.596	-0.033	-0.033	0.000	0.000	0.000	0.000
124	B	126	TYR	0	-0.017	-0.009	14.173	0.050	0.050	0.000	0.000	0.000	0.000
125	B	127	GLN	0	0.058	0.030	8.421	0.011	0.011	0.000	0.000	0.000	0.000
126	B	128	CYS	0	-0.047	-0.017	11.452	0.013	0.013	0.000	0.000	0.000	0.000
127	B	129	ALA	0	0.072	0.022	10.641	-0.045	-0.045	0.000	0.000	0.000	0.000
128	B	130	MET	0	-0.042	0.017	12.705	0.042	0.042	0.000	0.000	0.000	0.000
129	B	131	ARG	1	0.719	0.821	12.574	0.281	0.281	0.000	0.000	0.000	0.000
130	B	132	PRO	0	0.048	0.019	15.839	0.016	0.016	0.000	0.000	0.000	0.000
131	B	133	ASN	0	-0.047	-0.006	18.774	0.007	0.007	0.000	0.000	0.000	0.000
132	B	134	PHE	0	-0.015	-0.015	20.376	0.017	0.017	0.000	0.000	0.000	0.000
133	B	135	THR	0	-0.029	-0.014	20.214	0.018	0.018	0.000	0.000	0.000	0.000
134	B	136	ILE	0	0.045	0.011	16.765	-0.024	-0.024	0.000	0.000	0.000	0.000
135	B	137	LYS	1	0.894	0.939	15.138	0.238	0.238	0.000	0.000	0.000	0.000
136	B	138	GLY	0	0.065	0.023	16.011	-0.004	-0.004	0.000	0.000	0.000	0.000
137	B	139	SER	0	-0.027	0.000	18.102	-0.001	-0.001	0.000	0.000	0.000	0.000
138	B	140	PHE	0	-0.015	-0.019	20.171	0.010	0.010	0.000	0.000	0.000	0.000
139	B	141	LEU	0	0.054	0.046	23.583	-0.006	-0.006	0.000	0.000	0.000	0.000
140	B	142	ASN	0	0.049	0.016	26.769	-0.010	-0.010	0.000	0.000	0.000	0.000
141	B	143	GLY	0	0.051	0.020	29.985	0.006	0.006	0.000	0.000	0.000	0.000
142	B	144	SER	0	0.000	0.010	24.968	0.003	0.003	0.000	0.000	0.000	0.000
143	B	145	CYS	0	-0.066	-0.012	26.529	-0.004	-0.004	0.000	0.000	0.000	0.000
144	B	146	GLY	0	0.060	0.016	27.772	0.006	0.006	0.000	0.000	0.000	0.000
145	B	147	SER	0	-0.069	-0.023	23.288	0.003	0.003	0.000	0.000	0.000	0.000
146	B	148	VAL	0	0.008	-0.010	22.254	-0.012	-0.012	0.000	0.000	0.000	0.000
147	B	149	GLY	0	-0.027	-0.021	18.828	0.014	0.014	0.000	0.000	0.000	0.000
148	B	150	PHE	0	-0.040	-0.032	17.071	-0.006	-0.006	0.000	0.000	0.000	0.000
149	B	151	ASN	0	0.030	0.015	13.054	-0.037	-0.037	0.000	0.000	0.000	0.000
150	B	152	ILE	0	-0.036	-0.014	14.877	0.031	0.031	0.000	0.000	0.000	0.000
151	B	153	ASP	-1	-0.885	-0.935	14.956	-0.302	-0.302	0.000	0.000	0.000	0.000
152	B	154	TYR	0	-0.023	-0.023	16.613	-0.012	-0.012	0.000	0.000	0.000	0.000
153	B	155	ASP	-1	-0.867	-0.925	19.082	-0.068	-0.068	0.000	0.000	0.000	0.000
154	B	156	CYM	-1	-0.880	-0.866	20.849	-0.102	-0.102	0.000	0.000	0.000	0.000
155	B	157	VAL	0	0.027	0.018	19.454	-0.019	-0.019	0.000	0.000	0.000	0.000
156	B	158	SER	0	-0.021	-0.013	18.168	0.013	0.013	0.000	0.000	0.000	0.000
157	B	159	PHE	0	0.031	0.001	19.337	-0.006	-0.006	0.000	0.000	0.000	0.000
158	B	160	CYS	0	0.032	0.001	18.312	-0.008	-0.008	0.000	0.000	0.000	0.000
159	B	161	TYR	0	-0.022	0.025	20.026	-0.009	-0.009	0.000	0.000	0.000	0.000
160	B	162	MET	0	0.018	0.034	21.981	0.014	0.014	0.000	0.000	0.000	0.000
161	B	163	HIS	0	0.054	0.027	23.416	-0.014	-0.014	0.000	0.000	0.000	0.000
162	B	164	HIS	0	-0.042	-0.026	24.977	0.011	0.011	0.000	0.000	0.000	0.000
163	B	165	MET	0	-0.005	-0.006	27.082	0.007	0.007	0.000	0.000	0.000	0.000
164	B	166	GLU	-1	-0.877	-0.923	26.181	-0.010	-0.010	0.000	0.000	0.000	0.000
165	B	167	LEU	0	-0.019	-0.021	26.226	0.000	0.000	0.000	0.000	0.000	0.000
166	B	168	PRO	0	0.014	0.003	27.140	0.001	0.001	0.000	0.000	0.000	0.000
167	B	169	THR	0	-0.063	-0.039	23.921	0.004	0.004	0.000	0.000	0.000	0.000
168	B	170	GLY	0	0.011	0.013	24.311	-0.002	-0.002	0.000	0.000	0.000	0.000
169	B	171	VAL	0	-0.056	-0.014	20.803	0.003	0.003	0.000	0.000	0.000	0.000
170	B	172	HIS	0	-0.016	0.006	20.442	0.004	0.004	0.000	0.000	0.000	0.000
171	B	173	ALA	0	0.053	0.021	22.341	-0.016	-0.016	0.000	0.000	0.000	0.000
172	B	174	GLY	0	0.044	0.006	24.285	0.014	0.014	0.000	0.000	0.000	0.000
173	B	175	THR	0	-0.023	-0.002	25.205	-0.006	-0.006	0.000	0.000	0.000	0.000
174	B	176	ASP	-1	-0.735	-0.853	24.320	-0.101	-0.101	0.000	0.000	0.000	0.000
175	B	177	LEU	0	-0.025	-0.025	23.969	0.011	0.011	0.000	0.000	0.000	0.000
176	B	178	GLU	-1	-0.927	-0.952	27.123	-0.077	-0.077	0.000	0.000	0.000	0.000
177	B	179	GLY	0	-0.037	-0.021	28.902	0.006	0.006	0.000	0.000	0.000	0.000
178	B	180	ASN	0	-0.035	-0.026	28.581	0.009	0.009	0.000	0.000	0.000	0.000
179	B	181	PHE	0	0.058	0.010	27.317	-0.005	-0.005	0.000	0.000	0.000	0.000
180	B	182	TYR	0	-0.079	-0.028	21.680	-0.013	-0.013	0.000	0.000	0.000	0.000
181	B	183	GLY	0	0.069	0.028	24.791	0.002	0.002	0.000	0.000	0.000	0.000
182	B	184	PRO	0	-0.075	-0.021	26.151	0.005	0.005	0.000	0.000	0.000	0.000
183	B	185	PHE	0	-0.046	-0.025	24.527	0.006	0.006	0.000	0.000	0.000	0.000
184	B	186	VAL	0	0.028	0.006	29.978	0.000	0.000	0.000	0.000	0.000	0.000
185	B	187	ASP	-1	-0.723	-0.795	32.500	-0.042	-0.042	0.000	0.000	0.000	0.000
186	B	188	ARG	1	0.843	0.895	33.561	0.041	0.041	0.000	0.000	0.000	0.000
187	B	189	GLN	0	0.028	0.019	34.190	-0.001	-0.001	0.000	0.000	0.000	0.000
188	B	190	THR	0	-0.044	-0.018	34.999	0.001	0.001	0.000	0.000	0.000	0.000
189	B	191	ALA	0	0.019	0.005	35.347	0.002	0.002	0.000	0.000	0.000	0.000
190	B	192	GLN	0	-0.002	0.008	30.828	-0.007	-0.007	0.000	0.000	0.000	0.000
191	B	193	ALA	0	0.042	0.020	29.660	0.003	0.003	0.000	0.000	0.000	0.000
192	B	194	ALA	0	0.023	0.014	24.247	-0.004	-0.004	0.000	0.000	0.000	0.000
193	B	195	GLY	0	0.040	0.023	25.932	0.002	0.002	0.000	0.000	0.000	0.000
194	B	196	THR	0	-0.001	-0.007	23.586	0.001	0.001	0.000	0.000	0.000	0.000
195	B	197	ASP	-1	-0.819	-0.891	17.845	-0.227	-0.227	0.000	0.000	0.000	0.000
196	B	198	THR	0	-0.016	-0.040	18.833	0.008	0.008	0.000	0.000	0.000	0.000
197	B	199	THR	0	-0.019	-0.007	13.202	-0.016	-0.016	0.000	0.000	0.000	0.000
198	B	200	ILE	0	-0.003	-0.006	11.658	0.024	0.024	0.000	0.000	0.000	0.000
199	B	201	THR	0	-0.008	-0.044	11.735	-0.081	-0.081	0.000	0.000	0.000	0.000
200	B	202	VAL	0	0.016	0.009	11.855	-0.028	-0.028	0.000	0.000	0.000	0.000
201	B	203	ASN	0	-0.021	-0.032	8.048	-0.068	-0.068	0.000	0.000	0.000	0.000
202	B	204	VAL	0	-0.002	0.006	7.332	-0.145	-0.145	0.000	0.000	0.000	0.000
203	B	205	LEU	0	-0.012	-0.008	8.501	-0.005	-0.005	0.000	0.000	0.000	0.000
204	B	206	ALA	0	0.013	0.011	7.024	0.047	0.047	0.000	0.000	0.000	0.000
205	B	207	TRP	0	0.010	-0.003	2.692	-0.556	0.454	0.175	-0.200	-0.984	0.001
206	B	208	LEU	0	-0.011	-0.003	5.246	0.281	0.350	-0.001	0.000	-0.067	0.000
207	B	209	TYR	0	-0.018	-0.025	8.431	0.102	0.102	0.000	0.000	0.000	0.000
208	B	210	ALA	0	0.051	0.040	4.027	-0.491	0.011	0.023	-0.152	-0.373	0.001
209	B	211	ALA	0	0.037	0.022	5.710	0.087	0.087	0.000	0.000	0.000	0.000
210	B	212	VAL	0	-0.026	-0.007	6.547	-0.035	-0.035	0.000	0.000	0.000	0.000
211	B	213	ILE	0	-0.052	-0.014	7.547	0.047	0.047	0.000	0.000	0.000	0.000
212	B	214	ASN	0	-0.110	-0.068	4.424	-0.166	0.083	-0.001	-0.013	-0.234	0.000
213	B	215	GLY	0	-0.009	0.001	7.682	0.067	0.067	0.000	0.000	0.000	0.000
214	B	216	ASP	-1	-0.930	-0.954	7.753	-0.193	-0.193	0.000	0.000	0.000	0.000
215	B	217	ARG	1	0.963	0.947	10.547	0.116	0.116	0.000	0.000	0.000	0.000
216	B	218	TRP	0	-0.057	-0.029	11.048	0.010	0.010	0.000	0.000	0.000	0.000
217	B	219	PHE	0	0.053	0.022	9.790	0.008	0.008	0.000	0.000	0.000	0.000
218	B	220	LEU	0	-0.040	0.016	14.442	-0.007	-0.007	0.000	0.000	0.000	0.000
219	B	221	ASN	0	0.018	-0.017	17.070	0.013	0.013	0.000	0.000	0.000	0.000
220	B	222	ARG	1	0.892	0.939	20.855	0.104	0.104	0.000	0.000	0.000	0.000
221	B	223	PHE	0	-0.053	-0.005	22.932	0.008	0.008	0.000	0.000	0.000	0.000
222	B	224	THR	0	0.055	-0.014	22.357	-0.011	-0.011	0.000	0.000	0.000	0.000
223	B	225	THR	0	-0.026	-0.020	21.166	0.014	0.014	0.000	0.000	0.000	0.000
224	B	226	THR	0	-0.021	-0.012	23.476	-0.011	-0.011	0.000	0.000	0.000	0.000
225	B	227	LEU	0	0.091	0.043	20.779	-0.005	-0.005	0.000	0.000	0.000	0.000
226	B	228	ASN	0	0.030	0.004	23.498	-0.008	-0.008	0.000	0.000	0.000	0.000
227	B	229	ASP	-1	-0.766	-0.810	25.858	-0.129	-0.129	0.000	0.000	0.000	0.000
228	B	230	PHE	0	-0.013	-0.005	16.845	0.003	0.003	0.000	0.000	0.000	0.000
229	B	231	ASN	0	0.075	0.035	21.133	-0.019	-0.019	0.000	0.000	0.000	0.000
230	B	232	LEU	0	-0.028	-0.008	22.799	0.003	0.003	0.000	0.000	0.000	0.000
231	B	233	VAL	0	-0.054	-0.025	22.098	0.011	0.011	0.000	0.000	0.000	0.000
232	B	234	ALA	0	0.066	0.036	18.919	0.003	0.003	0.000	0.000	0.000	0.000
233	B	235	MET	0	0.043	0.024	20.934	-0.003	-0.003	0.000	0.000	0.000	0.000
234	B	236	LYS	1	0.840	0.924	23.139	0.134	0.134	0.000	0.000	0.000	0.000
235	B	237	TYR	0	-0.035	-0.024	19.460	0.011	0.011	0.000	0.000	0.000	0.000
236	B	238	ASN	0	-0.035	-0.014	19.712	-0.008	-0.008	0.000	0.000	0.000	0.000
237	B	239	TYR	0	0.018	0.007	13.199	-0.012	-0.012	0.000	0.000	0.000	0.000
238	B	240	GLU	-1	-0.792	-0.822	16.733	-0.208	-0.208	0.000	0.000	0.000	0.000
239	B	241	PRO	0	-0.023	0.012	18.322	-0.014	-0.014	0.000	0.000	0.000	0.000
240	B	242	LEU	0	0.007	-0.009	15.490	-0.018	-0.018	0.000	0.000	0.000	0.000
241	B	243	THR	0	0.001	-0.024	18.982	0.016	0.016	0.000	0.000	0.000	0.000
242	B	244	GLN	0	-0.010	-0.019	19.724	-0.012	-0.012	0.000	0.000	0.000	0.000
243	B	245	ASP	-1	-0.779	-0.844	19.935	-0.240	-0.240	0.000	0.000	0.000	0.000
244	B	246	HIS	0	-0.028	-0.010	15.657	-0.032	-0.032	0.000	0.000	0.000	0.000
245	B	247	VAL	0	-0.030	-0.015	15.655	-0.039	-0.039	0.000	0.000	0.000	0.000
246	B	248	ASP	-1	-0.843	-0.920	17.093	-0.271	-0.271	0.000	0.000	0.000	0.000
247	B	249	ILE	0	-0.054	-0.031	12.867	-0.026	-0.026	0.000	0.000	0.000	0.000
248	B	250	LEU	0	-0.009	-0.007	10.872	-0.062	-0.062	0.000	0.000	0.000	0.000
249	B	251	GLY	0	0.004	0.013	13.786	-0.010	-0.010	0.000	0.000	0.000	0.000
250	B	252	PRO	0	-0.033	-0.026	12.612	0.016	0.016	0.000	0.000	0.000	0.000
251	B	253	LEU	0	0.052	0.024	7.762	0.023	0.023	0.000	0.000	0.000	0.000
252	B	254	SER	0	-0.068	-0.028	11.650	0.050	0.050	0.000	0.000	0.000	0.000
253	B	255	ALA	0	0.008	-0.006	14.882	0.028	0.028	0.000	0.000	0.000	0.000
254	B	256	GLN	0	-0.042	-0.014	9.828	0.041	0.041	0.000	0.000	0.000	0.000
255	B	257	THR	0	-0.003	-0.015	11.589	0.042	0.042	0.000	0.000	0.000	0.000
256	B	258	GLY	0	-0.031	-0.003	14.578	0.038	0.038	0.000	0.000	0.000	0.000
257	B	259	ILE	0	-0.056	-0.015	14.414	0.028	0.028	0.000	0.000	0.000	0.000
258	B	260	ALA	0	0.051	0.036	16.558	-0.035	-0.035	0.000	0.000	0.000	0.000
259	B	261	VAL	0	0.069	0.028	15.352	-0.001	-0.001	0.000	0.000	0.000	0.000
260	B	262	LEU	0	-0.008	-0.006	17.063	-0.007	-0.007	0.000	0.000	0.000	0.000
261	B	263	ASP	-1	-0.769	-0.853	19.170	-0.178	-0.178	0.000	0.000	0.000	0.000
262	B	264	MET	0	-0.025	0.008	11.597	0.014	0.014	0.000	0.000	0.000	0.000
263	B	265	CYS	0	-0.053	-0.027	15.459	-0.017	-0.017	0.000	0.000	0.000	0.000
264	B	266	ALA	0	-0.023	-0.003	17.263	0.011	0.011	0.000	0.000	0.000	0.000
265	B	267	SER	0	-0.024	-0.009	15.307	0.004	0.004	0.000	0.000	0.000	0.000
266	B	268	LEU	0	0.029	0.017	13.104	0.005	0.005	0.000	0.000	0.000	0.000
267	B	269	LYS	1	0.884	0.940	15.803	0.177	0.177	0.000	0.000	0.000	0.000
268	B	270	GLU	-1	-0.872	-0.911	18.960	-0.128	-0.128	0.000	0.000	0.000	0.000
269	B	271	LEU	0	-0.004	-0.014	12.628	0.012	0.012	0.000	0.000	0.000	0.000
270	B	272	LEU	0	-0.024	-0.002	16.081	0.007	0.007	0.000	0.000	0.000	0.000
271	B	273	GLN	0	-0.028	0.015	18.182	0.013	0.013	0.000	0.000	0.000	0.000
272	B	274	ASN	0	-0.035	-0.005	19.617	0.028	0.028	0.000	0.000	0.000	0.000
273	B	275	GLY	0	0.036	0.041	17.104	0.016	0.016	0.000	0.000	0.000	0.000
274	B	276	MET	0	-0.008	-0.016	10.213	0.011	0.011	0.000	0.000	0.000	0.000
275	B	277	ASN	0	-0.071	-0.041	15.671	0.029	0.029	0.000	0.000	0.000	0.000
276	B	278	GLY	0	0.007	0.005	16.449	0.019	0.019	0.000	0.000	0.000	0.000
277	B	279	ARG	1	0.889	0.964	12.955	0.128	0.128	0.000	0.000	0.000	0.000
278	B	280	THR	0	-0.022	-0.017	8.135	-0.011	-0.011	0.000	0.000	0.000	0.000
279	B	281	ILE	0	0.023	0.009	6.351	0.101	0.101	0.000	0.000	0.000	0.000
280	B	282	LEU	0	0.021	0.013	2.174	-2.108	-1.942	6.433	-2.027	-4.572	0.005
281	B	283	GLY	0	0.003	0.010	2.584	-4.733	-2.937	0.705	-1.282	-1.219	-0.015
282	B	284	SER	0	-0.012	0.011	4.811	0.405	0.416	-0.001	-0.002	-0.008	0.000
283	B	285	ALA	0	0.030	-0.011	7.242	0.094	0.094	0.000	0.000	0.000	0.000
284	B	286	LEU	0	-0.047	-0.027	9.734	0.082	0.082	0.000	0.000	0.000	0.000
285	B	287	LEU	0	-0.004	-0.016	9.155	-0.143	-0.143	0.000	0.000	0.000	0.000
286	B	288	GLU	-1	-0.790	-0.882	4.927	-0.621	-0.621	0.000	0.000	0.000	0.000
287	B	289	ASP	-1	-0.729	-0.825	7.521	-0.500	-0.500	0.000	0.000	0.000	0.000
288	B	290	GLU	-1	-0.837	-0.907	7.894	-0.241	-0.241	0.000	0.000	0.000	0.000
289	B	291	PHE	0	-0.010	-0.010	2.832	-3.252	-1.723	6.443	-1.486	-6.485	-0.011
290	B	292	THR	0	0.012	-0.001	5.078	-0.004	0.057	-0.001	-0.002	-0.057	0.000
291	B	293	PRO	0	0.049	-0.002	6.307	-0.351	-0.351	0.000	0.000	0.000	0.000
292	B	294	PHE	0	-0.016	0.008	7.534	-0.148	-0.148	0.000	0.000	0.000	0.000
293	B	295	ASP	-1	-0.730	-0.807	4.806	-0.972	-0.972	0.000	0.000	0.000	0.000
294	B	296	VAL	0	-0.016	-0.008	2.772	-2.119	-0.984	0.204	-0.353	-0.987	0.000
295	B	297	VAL	0	-0.018	-0.007	3.858	-0.118	0.031	-0.001	0.006	-0.154	0.000
296	B	298	ARG	1	0.909	0.969	6.329	0.752	0.752	0.000	0.000	0.000	0.000
297	B	299	GLN	0	-0.103	-0.063	2.938	0.878	1.739	0.123	-0.218	-0.766	0.000
298	B	300	CYS	-1	-0.916	-0.937	2.317	-7.311	-5.443	3.607	-1.513	-3.962	-0.017
299	B	402	HOH	0	-0.025	-0.023	21.164	-0.003	-0.003	0.000	0.000	0.000	0.000
300	B	403	HOH	0	-0.034	-0.027	23.507	0.000	0.000	0.000	0.000	0.000	0.000
301	B	404	HOH	0	-0.007	-0.009	17.750	-0.007	-0.007	0.000	0.000	0.000	0.000
302	B	406	HOH	0	-0.022	-0.031	23.109	0.004	0.004	0.000	0.000	0.000	0.000
303	B	408	HOH	0	-0.042	-0.040	45.630	0.001	0.001	0.000	0.000	0.000	0.000
304	B	409	HOH	0	0.011	0.013	32.462	-0.001	-0.001	0.000	0.000	0.000	0.000
305	B	410	HOH	0	-0.037	-0.033	45.574	0.000	0.000	0.000	0.000	0.000	0.000
306	B	411	HOH	0	-0.025	-0.022	37.881	0.000	0.000	0.000	0.000	0.000	0.000
307	B	412	HOH	0	-0.041	-0.028	36.094	0.001	0.001	0.000	0.000	0.000	0.000
308	B	413	HOH	0	0.019	0.009	14.297	0.004	0.004	0.000	0.000	0.000	0.000
309	B	414	HOH	0	-0.035	-0.036	7.868	-0.026	-0.026	0.000	0.000	0.000	0.000
310	B	415	HOH	0	-0.011	-0.015	8.745	0.063	0.063	0.000	0.000	0.000	0.000
311	B	416	HOH	0	-0.008	-0.008	22.697	-0.001	-0.001	0.000	0.000	0.000	0.000
312	B	417	HOH	0	-0.007	-0.020	23.432	0.000	0.000	0.000	0.000	0.000	0.000
313	B	418	HOH	0	0.003	-0.016	27.302	-0.004	-0.004	0.000	0.000	0.000	0.000
314	B	419	HOH	0	0.021	-0.003	23.858	0.005	0.005	0.000	0.000	0.000	0.000
315	B	420	HOH	0	-0.015	-0.032	23.516	-0.007	-0.007	0.000	0.000	0.000	0.000
316	B	421	HOH	0	-0.065	-0.055	29.772	0.001	0.001	0.000	0.000	0.000	0.000
317	B	422	HOH	0	-0.027	-0.035	20.615	-0.008	-0.008	0.000	0.000	0.000	0.000
318	B	423	HOH	0	-0.021	-0.017	12.717	-0.014	-0.014	0.000	0.000	0.000	0.000
319	B	424	HOH	0	-0.052	-0.039	19.363	-0.006	-0.006	0.000	0.000	0.000	0.000
320	B	425	HOH	0	-0.017	-0.013	35.521	-0.001	-0.001	0.000	0.000	0.000	0.000
321	B	426	HOH	0	-0.024	-0.018	21.967	0.002	0.002	0.000	0.000	0.000	0.000
322	B	427	HOH	0	0.037	0.020	27.409	-0.004	-0.004	0.000	0.000	0.000	0.000
323	B	428	HOH	0	-0.050	-0.036	26.592	0.002	0.002	0.000	0.000	0.000	0.000
324	B	429	HOH	0	-0.048	-0.045	21.259	0.004	0.004	0.000	0.000	0.000	0.000
325	B	431	HOH	0	-0.023	-0.020	28.863	-0.003	-0.003	0.000	0.000	0.000	0.000
326	B	432	HOH	0	-0.030	-0.024	29.093	-0.003	-0.003	0.000	0.000	0.000	0.000
327	B	433	HOH	0	-0.012	-0.017	18.936	-0.007	-0.007	0.000	0.000	0.000	0.000
328	B	434	HOH	0	0.004	-0.006	13.580	-0.019	-0.019	0.000	0.000	0.000	0.000
329	B	435	HOH	0	0.003	0.003	25.781	-0.006	-0.006	0.000	0.000	0.000	0.000
330	B	436	HOH	0	-0.001	-0.010	21.289	0.000	0.000	0.000	0.000	0.000	0.000
331	B	438	HOH	0	-0.017	-0.020	25.396	-0.001	-0.001	0.000	0.000	0.000	0.000
332	B	439	HOH	0	0.008	-0.012	31.030	0.002	0.002	0.000	0.000	0.000	0.000
333	B	440	HOH	0	0.040	0.018	31.862	-0.003	-0.003	0.000	0.000	0.000	0.000
334	B	442	HOH	0	-0.031	-0.022	22.115	0.004	0.004	0.000	0.000	0.000	0.000
335	B	444	HOH	0	-0.007	-0.003	26.315	0.000	0.000	0.000	0.000	0.000	0.000
336	B	446	HOH	0	-0.021	-0.018	22.892	-0.003	-0.003	0.000	0.000	0.000	0.000
337	B	447	HOH	0	-0.006	-0.034	33.735	-0.001	-0.001	0.000	0.000	0.000	0.000
338	B	449	HOH	0	-0.045	-0.038	30.479	0.001	0.001	0.000	0.000	0.000	0.000
339	B	450	HOH	0	-0.026	-0.028	23.627	0.007	0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:3:PHE )