FMO DATABASE

FMODB ID: V2LK1

Calculation Name: 7C2Q-A-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7C2Q

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2020-09-22

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	346
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4139461.010407
FMO2-HF: Nuclear repulsion	4019424.553735
FMO2-HF: Total energy	-120036.456672
FMO2-MP2: Total energy	-120373.684791

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:3:PHE )

Summations of interaction energy for fragment #1(A: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.
-13.257	-5.022	6.106	-3.65	-10.691	0

Interaction energy analysis for fragmet #1(A: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 : -0.005

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	5	LYS	1	0.875	0.930	3.805	-0.642	1.465	-0.025	-0.958	-1.123	0.005
4	A	6	MET	0	-0.040	-0.019	4.915	0.175	0.175	0.000	0.000	0.000	0.000
5	A	7	ALA	0	0.011	0.013	8.246	-0.302	-0.302	0.000	0.000	0.000	0.000
6	A	8	PHE	0	0.038	0.004	11.614	0.116	0.116	0.000	0.000	0.000	0.000
7	A	9	PRO	0	0.003	-0.011	13.791	0.023	0.023	0.000	0.000	0.000	0.000
8	A	10	SER	0	0.026	-0.002	16.297	-0.049	-0.049	0.000	0.000	0.000	0.000
9	A	11	GLY	0	0.016	0.019	19.204	-0.028	-0.028	0.000	0.000	0.000	0.000
10	A	12	LYS	1	0.861	0.924	20.243	-0.067	-0.067	0.000	0.000	0.000	0.000
11	A	13	VAL	0	0.050	0.029	21.004	-0.017	-0.017	0.000	0.000	0.000	0.000
12	A	14	GLU	-1	-0.750	-0.832	21.485	0.179	0.179	0.000	0.000	0.000	0.000
13	A	15	GLY	0	-0.074	-0.024	25.166	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	16	CYS	0	-0.032	-0.013	26.919	-0.012	-0.012	0.000	0.000	0.000	0.000
15	A	17	MET	0	-0.030	0.033	26.305	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	18	VAL	0	-0.020	-0.011	29.240	0.007	0.007	0.000	0.000	0.000	0.000
17	A	19	GLN	0	-0.005	-0.004	32.055	0.001	0.001	0.000	0.000	0.000	0.000
18	A	20	VAL	0	-0.008	-0.011	34.443	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	21	THR	0	0.012	-0.009	36.596	0.001	0.001	0.000	0.000	0.000	0.000
20	A	22	CYS	0	-0.038	-0.008	39.456	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	23	GLY	0	0.033	0.033	41.797	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	24	THR	0	0.007	-0.009	42.584	0.002	0.002	0.000	0.000	0.000	0.000
23	A	25	THR	0	-0.050	-0.002	37.041	0.003	0.003	0.000	0.000	0.000	0.000
24	A	26	THR	0	0.025	0.016	35.374	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	27	LEU	0	-0.038	-0.007	31.809	0.000	0.000	0.000	0.000	0.000	0.000
26	A	28	ASN	0	-0.048	-0.029	28.766	0.013	0.013	0.000	0.000	0.000	0.000
27	A	29	GLY	0	0.027	0.003	30.869	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	30	LEU	0	-0.018	-0.006	26.086	0.008	0.008	0.000	0.000	0.000	0.000
29	A	31	TRP	0	-0.013	-0.018	29.731	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	32	LEU	0	0.012	0.007	27.127	0.005	0.005	0.000	0.000	0.000	0.000
31	A	33	ASP	-1	-0.776	-0.871	31.296	-0.034	-0.034	0.000	0.000	0.000	0.000
32	A	34	ASP	-1	-0.853	-0.899	34.251	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	35	VAL	0	0.001	0.002	34.474	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	36	VAL	0	0.000	-0.001	33.481	0.002	0.002	0.000	0.000	0.000	0.000
35	A	37	TYR	0	-0.050	-0.028	30.407	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	38	CYS	0	0.025	0.009	31.228	0.006	0.006	0.000	0.000	0.000	0.000
37	A	39	PRO	0	0.008	0.008	29.787	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	40	ARG	1	0.864	0.914	32.426	0.061	0.061	0.000	0.000	0.000	0.000
39	A	41	HIS	0	-0.035	-0.042	31.546	0.005	0.005	0.000	0.000	0.000	0.000
40	A	42	VAL	0	0.038	0.020	35.724	0.004	0.004	0.000	0.000	0.000	0.000
41	A	43	ILE	0	-0.052	-0.023	37.174	0.004	0.004	0.000	0.000	0.000	0.000
42	A	44	CYS	0	-0.063	-0.019	38.783	0.000	0.000	0.000	0.000	0.000	0.000
43	A	45	THR	0	-0.021	-0.041	40.228	0.003	0.003	0.000	0.000	0.000	0.000
44	A	46	SER	0	0.009	0.008	39.662	0.001	0.001	0.000	0.000	0.000	0.000
45	A	47	GLU	-1	-0.889	-0.946	40.690	-0.021	-0.021	0.000	0.000	0.000	0.000
46	A	48	ASP	-1	-0.818	-0.895	42.121	-0.022	-0.022	0.000	0.000	0.000	0.000
47	A	49	MET	0	-0.022	-0.014	35.220	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	50	LEU	0	0.027	0.036	39.061	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	51	ASN	0	-0.004	0.006	41.144	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	52	PRO	0	0.046	0.064	38.914	0.002	0.002	0.000	0.000	0.000	0.000
51	A	53	ASN	0	0.047	0.021	41.989	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	54	TYR	0	0.033	-0.036	36.789	0.004	0.004	0.000	0.000	0.000	0.000
53	A	55	GLU	-1	-0.932	-0.951	42.106	-0.036	-0.036	0.000	0.000	0.000	0.000
54	A	56	ASP	-1	-0.840	-0.887	44.745	-0.021	-0.021	0.000	0.000	0.000	0.000
55	A	57	LEU	0	-0.006	-0.014	42.769	0.003	0.003	0.000	0.000	0.000	0.000
56	A	58	LEU	0	0.023	0.001	41.187	0.003	0.003	0.000	0.000	0.000	0.000
57	A	59	ILE	0	-0.009	0.012	44.683	0.002	0.002	0.000	0.000	0.000	0.000
58	A	60	ARG	1	0.769	0.856	48.083	0.022	0.022	0.000	0.000	0.000	0.000
59	A	61	LYS	1	0.852	0.947	43.799	0.016	0.016	0.000	0.000	0.000	0.000
60	A	62	SER	0	0.020	-0.011	47.445	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	63	ASN	0	0.019	0.001	45.400	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	64	HIS	0	0.032	0.027	45.284	0.000	0.000	0.000	0.000	0.000	0.000
63	A	65	ASN	0	-0.041	-0.012	45.894	0.000	0.000	0.000	0.000	0.000	0.000
64	A	66	PHE	0	0.003	0.001	40.576	0.000	0.000	0.000	0.000	0.000	0.000
65	A	67	LEU	0	0.004	0.017	41.303	0.001	0.001	0.000	0.000	0.000	0.000
66	A	68	VAL	0	0.036	0.016	36.725	0.000	0.000	0.000	0.000	0.000	0.000
67	A	69	GLN	0	-0.002	0.005	37.563	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	70	ALA	0	0.047	0.025	34.774	0.001	0.001	0.000	0.000	0.000	0.000
69	A	71	GLY	0	-0.007	-0.014	34.439	0.004	0.004	0.000	0.000	0.000	0.000
70	A	72	ASN	0	-0.043	-0.017	35.184	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	73	VAL	0	0.018	0.017	38.473	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	74	GLN	0	0.006	0.002	39.346	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.018	-0.011	36.787	0.000	0.000	0.000	0.000	0.000	0.000
74	A	76	ARG	1	0.970	0.991	41.330	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	77	VAL	0	0.031	0.016	40.848	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	78	ILE	0	-0.070	-0.046	43.334	0.001	0.001	0.000	0.000	0.000	0.000
77	A	79	GLY	0	-0.009	-0.013	43.557	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	80	HIS	0	-0.040	-0.015	41.228	0.000	0.000	0.000	0.000	0.000	0.000
79	A	81	SER	0	0.011	0.014	39.783	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	82	MET	0	0.013	0.031	37.564	0.001	0.001	0.000	0.000	0.000	0.000
81	A	83	GLN	0	0.034	0.030	33.131	0.004	0.004	0.000	0.000	0.000	0.000
82	A	84	ASN	0	-0.009	-0.001	32.862	0.001	0.001	0.000	0.000	0.000	0.000
83	A	85	CYS	0	0.020	0.017	31.786	0.007	0.007	0.000	0.000	0.000	0.000
84	A	86	VAL	0	-0.023	-0.001	29.916	0.004	0.004	0.000	0.000	0.000	0.000
85	A	87	LEU	0	-0.031	-0.020	33.186	0.000	0.000	0.000	0.000	0.000	0.000
86	A	88	LYS	1	0.873	0.929	33.408	0.059	0.059	0.000	0.000	0.000	0.000
87	A	89	LEU	0	0.009	-0.011	36.554	0.001	0.001	0.000	0.000	0.000	0.000
88	A	90	LYS	1	0.850	0.925	38.068	0.021	0.021	0.000	0.000	0.000	0.000
89	A	91	VAL	0	-0.006	-0.014	37.899	0.003	0.003	0.000	0.000	0.000	0.000
90	A	92	ASP	-1	-0.901	-0.953	40.805	0.007	0.007	0.000	0.000	0.000	0.000
91	A	93	THR	0	-0.032	-0.015	39.029	0.002	0.002	0.000	0.000	0.000	0.000
92	A	94	ALA	0	0.008	-0.012	36.691	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	95	ASN	0	-0.034	-0.031	30.881	0.011	0.011	0.000	0.000	0.000	0.000
94	A	96	PRO	0	0.015	0.013	33.721	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	97	LYS	1	0.896	0.955	29.685	-0.070	-0.070	0.000	0.000	0.000	0.000
96	A	98	THR	0	0.024	0.022	28.911	0.001	0.001	0.000	0.000	0.000	0.000
97	A	99	PRO	0	-0.038	-0.004	24.540	0.001	0.001	0.000	0.000	0.000	0.000
98	A	100	LYS	1	0.909	0.932	22.857	0.052	0.052	0.000	0.000	0.000	0.000
99	A	101	TYR	0	-0.056	-0.046	23.882	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	102	LYS	1	0.963	0.982	20.135	0.196	0.196	0.000	0.000	0.000	0.000
101	A	103	PHE	0	-0.001	0.012	23.624	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	104	VAL	0	-0.006	-0.011	19.343	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	105	ARG	1	0.840	0.906	22.215	0.167	0.167	0.000	0.000	0.000	0.000
104	A	106	ILE	0	-0.040	-0.016	16.522	-0.020	-0.020	0.000	0.000	0.000	0.000
105	A	107	GLN	0	0.036	0.002	18.008	0.044	0.044	0.000	0.000	0.000	0.000
106	A	108	PRO	0	0.005	-0.010	16.736	-0.035	-0.035	0.000	0.000	0.000	0.000
107	A	109	GLY	0	0.032	0.024	13.109	-0.015	-0.015	0.000	0.000	0.000	0.000
108	A	110	GLN	0	-0.005	0.009	11.653	-0.188	-0.188	0.000	0.000	0.000	0.000
109	A	111	THR	0	-0.012	-0.021	8.204	0.123	0.123	0.000	0.000	0.000	0.000
110	A	112	PHE	0	-0.024	-0.014	11.553	0.045	0.045	0.000	0.000	0.000	0.000
111	A	113	SER	0	0.040	0.024	12.997	0.059	0.059	0.000	0.000	0.000	0.000
112	A	114	VAL	0	-0.008	-0.004	14.781	-0.022	-0.022	0.000	0.000	0.000	0.000
113	A	115	LEU	0	-0.012	0.006	17.958	0.046	0.046	0.000	0.000	0.000	0.000
114	A	116	ALA	0	0.047	0.043	20.662	-0.023	-0.023	0.000	0.000	0.000	0.000
115	A	117	CYS	0	-0.037	-0.008	22.571	0.027	0.027	0.000	0.000	0.000	0.000
116	A	118	TYR	0	0.060	0.030	24.778	-0.019	-0.019	0.000	0.000	0.000	0.000
117	A	119	ASN	0	-0.011	-0.008	29.508	0.002	0.002	0.000	0.000	0.000	0.000
118	A	120	GLY	0	0.045	0.023	30.850	0.002	0.002	0.000	0.000	0.000	0.000
119	A	121	SER	0	-0.087	-0.026	29.136	0.007	0.007	0.000	0.000	0.000	0.000
120	A	122	PRO	0	0.006	-0.019	23.609	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	123	SER	0	-0.040	-0.014	23.979	0.008	0.008	0.000	0.000	0.000	0.000
122	A	124	GLY	0	0.033	0.004	19.925	0.031	0.031	0.000	0.000	0.000	0.000
123	A	125	VAL	0	-0.038	-0.017	15.250	-0.041	-0.041	0.000	0.000	0.000	0.000
124	A	126	TYR	0	0.029	0.014	14.148	0.053	0.053	0.000	0.000	0.000	0.000
125	A	127	GLN	0	0.054	0.041	8.645	0.064	0.064	0.000	0.000	0.000	0.000
126	A	128	CYS	0	-0.074	-0.028	11.753	-0.011	-0.011	0.000	0.000	0.000	0.000
127	A	129	ALA	0	0.069	0.031	10.571	-0.086	-0.086	0.000	0.000	0.000	0.000
128	A	130	MET	0	-0.046	-0.002	12.528	0.077	0.077	0.000	0.000	0.000	0.000
129	A	131	ARG	1	0.716	0.825	12.079	0.388	0.388	0.000	0.000	0.000	0.000
130	A	132	PRO	0	0.056	0.027	15.549	0.022	0.022	0.000	0.000	0.000	0.000
131	A	133	ASN	0	-0.017	0.024	18.531	0.015	0.015	0.000	0.000	0.000	0.000
132	A	134	PHE	0	0.001	-0.010	20.168	0.026	0.026	0.000	0.000	0.000	0.000
133	A	135	THR	0	-0.030	-0.021	20.215	0.026	0.026	0.000	0.000	0.000	0.000
134	A	136	ILE	0	0.019	0.006	16.786	-0.034	-0.034	0.000	0.000	0.000	0.000
135	A	137	LYS	1	0.889	0.934	13.244	0.343	0.343	0.000	0.000	0.000	0.000
136	A	138	GLY	0	0.024	0.005	16.549	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	139	SER	0	-0.055	-0.031	18.663	0.010	0.010	0.000	0.000	0.000	0.000
138	A	140	NME	0	0.000	0.019	21.002	0.015	0.015	0.000	0.000	0.000	0.000
139	A	142	ACE	0	0.028	0.004	30.486	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	143	GLY	0	0.020	-0.001	29.975	0.006	0.006	0.000	0.000	0.000	0.000
141	A	144	SER	0	0.028	0.023	25.203	0.004	0.004	0.000	0.000	0.000	0.000
142	A	145	CYS	0	-0.022	0.008	26.581	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	146	GLY	0	0.055	0.010	27.850	0.009	0.009	0.000	0.000	0.000	0.000
144	A	147	SER	0	-0.046	-0.017	23.266	0.008	0.008	0.000	0.000	0.000	0.000
145	A	148	VAL	0	-0.010	-0.019	22.738	-0.019	-0.019	0.000	0.000	0.000	0.000
146	A	149	GLY	0	-0.023	-0.023	18.915	0.016	0.016	0.000	0.000	0.000	0.000
147	A	150	PHE	0	-0.031	-0.037	17.466	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	151	ASN	0	0.040	0.019	12.951	-0.044	-0.044	0.000	0.000	0.000	0.000
149	A	152	ILE	0	-0.050	-0.018	14.783	0.034	0.034	0.000	0.000	0.000	0.000
150	A	153	ASP	-1	-0.783	-0.866	14.409	-0.400	-0.400	0.000	0.000	0.000	0.000
151	A	154	TYR	0	0.039	0.012	15.151	0.019	0.019	0.000	0.000	0.000	0.000
152	A	155	ASP	-1	-0.867	-0.924	18.769	0.029	0.029	0.000	0.000	0.000	0.000
153	A	156	CYS	0	-0.041	-0.011	20.112	0.020	0.020	0.000	0.000	0.000	0.000
154	A	157	VAL	0	0.000	0.003	19.454	-0.020	-0.020	0.000	0.000	0.000	0.000
155	A	158	SER	0	-0.015	-0.014	18.407	0.000	0.000	0.000	0.000	0.000	0.000
156	A	159	PHE	0	0.032	0.003	19.368	-0.011	-0.011	0.000	0.000	0.000	0.000
157	A	160	CYS	0	0.034	0.015	18.337	-0.012	-0.012	0.000	0.000	0.000	0.000
158	A	161	TYR	0	0.004	0.022	20.028	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	162	MET	0	0.037	0.037	21.927	0.018	0.018	0.000	0.000	0.000	0.000
160	A	163	HIS	0	0.036	0.034	23.630	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	164	HIS	1	0.777	0.886	25.176	0.077	0.077	0.000	0.000	0.000	0.000
162	A	165	MET	0	0.007	0.019	27.308	0.012	0.012	0.000	0.000	0.000	0.000
163	A	166	GLU	-1	-0.879	-0.934	26.131	-0.029	-0.029	0.000	0.000	0.000	0.000
164	A	167	LEU	0	-0.030	-0.015	25.039	0.001	0.001	0.000	0.000	0.000	0.000
165	A	168	PRO	0	0.023	0.001	27.762	0.004	0.004	0.000	0.000	0.000	0.000
166	A	169	THR	0	-0.064	-0.040	24.401	0.003	0.003	0.000	0.000	0.000	0.000
167	A	170	GLY	0	0.040	0.032	24.782	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	171	VAL	0	-0.044	-0.008	20.809	0.003	0.003	0.000	0.000	0.000	0.000
169	A	172	HIS	0	-0.012	0.005	21.262	0.010	0.010	0.000	0.000	0.000	0.000
170	A	173	ALA	0	0.061	0.019	22.387	-0.023	-0.023	0.000	0.000	0.000	0.000
171	A	174	GLY	0	-0.008	-0.015	24.620	0.018	0.018	0.000	0.000	0.000	0.000
172	A	175	THR	0	-0.051	-0.021	25.403	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	176	ASP	-1	-0.717	-0.828	24.307	-0.131	-0.131	0.000	0.000	0.000	0.000
174	A	177	LEU	0	0.005	-0.001	24.177	0.015	0.015	0.000	0.000	0.000	0.000
175	A	178	GLU	-1	-0.911	-0.927	27.381	-0.101	-0.101	0.000	0.000	0.000	0.000
176	A	179	GLY	0	-0.004	0.010	29.097	0.005	0.005	0.000	0.000	0.000	0.000
177	A	180	ASN	0	-0.025	-0.041	28.429	0.010	0.010	0.000	0.000	0.000	0.000
178	A	181	PHE	0	0.018	-0.004	27.254	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	182	TYR	0	-0.052	-0.013	21.896	-0.016	-0.016	0.000	0.000	0.000	0.000
180	A	183	GLY	0	0.064	0.029	24.715	0.005	0.005	0.000	0.000	0.000	0.000
181	A	184	PRO	0	-0.034	-0.010	25.889	0.008	0.008	0.000	0.000	0.000	0.000
182	A	185	PHE	0	-0.023	0.004	24.422	0.010	0.010	0.000	0.000	0.000	0.000
183	A	186	VAL	0	0.013	0.007	29.726	0.000	0.000	0.000	0.000	0.000	0.000
184	A	187	ASP	-1	-0.708	-0.787	32.330	-0.056	-0.056	0.000	0.000	0.000	0.000
185	A	188	ARG	1	0.866	0.916	33.635	0.055	0.055	0.000	0.000	0.000	0.000
186	A	189	GLN	0	0.018	0.011	34.845	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	190	THR	0	-0.008	0.001	35.223	0.002	0.002	0.000	0.000	0.000	0.000
188	A	191	ALA	0	0.008	0.003	34.898	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	192	GLN	0	-0.022	0.002	31.176	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	193	ALA	0	0.015	-0.016	29.082	0.004	0.004	0.000	0.000	0.000	0.000
191	A	194	ALA	0	-0.015	0.002	23.813	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	195	GLY	0	0.020	0.020	25.762	0.005	0.005	0.000	0.000	0.000	0.000
193	A	196	THR	0	-0.010	-0.015	23.946	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	197	ASP	-1	-0.806	-0.898	17.482	-0.296	-0.296	0.000	0.000	0.000	0.000
195	A	198	THR	0	-0.043	-0.040	18.468	0.006	0.006	0.000	0.000	0.000	0.000
196	A	199	THR	0	-0.025	-0.014	12.590	-0.025	-0.025	0.000	0.000	0.000	0.000
197	A	200	ILE	0	-0.009	-0.012	11.344	0.029	0.029	0.000	0.000	0.000	0.000
198	A	201	THR	0	-0.002	-0.031	11.287	-0.115	-0.115	0.000	0.000	0.000	0.000
199	A	202	VAL	0	0.024	0.009	11.716	-0.047	-0.047	0.000	0.000	0.000	0.000
200	A	203	ASN	0	0.008	0.004	7.661	-0.094	-0.094	0.000	0.000	0.000	0.000
201	A	204	VAL	0	-0.011	0.013	6.908	-0.249	-0.249	0.000	0.000	0.000	0.000
202	A	205	LEU	0	-0.006	-0.006	8.107	0.001	0.001	0.000	0.000	0.000	0.000
203	A	206	ALA	0	0.033	0.021	6.703	0.064	0.064	0.000	0.000	0.000	0.000
204	A	207	TRP	0	0.018	0.010	2.458	-0.864	0.527	0.508	-0.408	-1.490	0.004
205	A	208	LEU	0	-0.004	-0.004	4.979	0.515	0.590	0.000	-0.002	-0.074	0.000
206	A	209	TYR	0	-0.037	-0.044	8.079	0.138	0.138	0.000	0.000	0.000	0.000
207	A	210	ALA	0	0.017	0.010	3.487	-0.906	-0.025	0.182	-0.361	-0.702	0.003
208	A	211	ALA	0	-0.063	-0.020	5.558	0.185	0.185	0.000	0.000	0.000	0.000
209	A	212	VAL	0	-0.049	-0.024	7.069	-0.063	-0.063	0.000	0.000	0.000	0.000
210	A	213	NME	0	-0.028	0.001	7.580	0.035	0.035	0.000	0.000	0.000	0.000
211	A	214	ACE	0	0.011	-0.006	6.502	-0.011	-0.011	0.000	0.000	0.000	0.000
212	A	215	GLY	0	-0.031	-0.017	7.334	0.026	0.026	0.000	0.000	0.000	0.000
213	A	216	ASP	-1	-0.907	-0.955	8.856	-0.126	-0.126	0.000	0.000	0.000	0.000
214	A	217	ARG	1	0.983	0.975	10.447	0.179	0.179	0.000	0.000	0.000	0.000
215	A	218	TRP	0	-0.063	-0.022	11.643	0.007	0.007	0.000	0.000	0.000	0.000
216	A	219	PHE	0	0.030	0.015	10.410	0.004	0.004	0.000	0.000	0.000	0.000
217	A	220	LEU	0	-0.019	0.019	14.416	-0.014	-0.014	0.000	0.000	0.000	0.000
218	A	221	ASN	0	-0.016	-0.014	17.413	0.015	0.015	0.000	0.000	0.000	0.000
219	A	222	ARG	1	0.940	0.968	21.025	0.113	0.113	0.000	0.000	0.000	0.000
220	A	223	PHE	0	-0.081	-0.036	22.676	0.013	0.013	0.000	0.000	0.000	0.000
221	A	224	THR	0	0.076	0.013	22.109	-0.015	-0.015	0.000	0.000	0.000	0.000
222	A	225	THR	0	-0.035	-0.024	20.935	0.016	0.016	0.000	0.000	0.000	0.000
223	A	226	THR	0	0.002	0.012	23.664	-0.011	-0.011	0.000	0.000	0.000	0.000
224	A	227	LEU	0	0.091	0.039	20.632	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	228	ASN	0	-0.023	-0.012	23.245	0.000	0.000	0.000	0.000	0.000	0.000
226	A	229	ASP	-1	-0.690	-0.782	25.614	-0.164	-0.164	0.000	0.000	0.000	0.000
227	A	230	PHE	0	0.000	0.005	16.393	0.002	0.002	0.000	0.000	0.000	0.000
228	A	231	ASN	0	0.025	0.007	20.751	-0.022	-0.022	0.000	0.000	0.000	0.000
229	A	232	LEU	0	-0.021	-0.007	22.527	0.005	0.005	0.000	0.000	0.000	0.000
230	A	233	VAL	0	-0.059	-0.029	21.684	0.010	0.010	0.000	0.000	0.000	0.000
231	A	234	ALA	0	0.059	0.030	18.521	0.002	0.002	0.000	0.000	0.000	0.000
232	A	235	MET	0	-0.003	0.000	20.438	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	236	LYS	1	0.879	0.951	22.534	0.169	0.169	0.000	0.000	0.000	0.000
234	A	237	TYR	0	-0.039	-0.029	19.396	0.014	0.014	0.000	0.000	0.000	0.000
235	A	238	ASN	0	-0.030	-0.010	19.605	-0.010	-0.010	0.000	0.000	0.000	0.000
236	A	239	TYR	0	0.027	0.009	12.750	-0.018	-0.018	0.000	0.000	0.000	0.000
237	A	240	GLU	-1	-0.831	-0.866	16.419	-0.280	-0.280	0.000	0.000	0.000	0.000
238	A	241	PRO	0	-0.032	0.003	18.098	-0.018	-0.018	0.000	0.000	0.000	0.000
239	A	242	LEU	0	0.008	-0.004	15.325	-0.025	-0.025	0.000	0.000	0.000	0.000
240	A	243	THR	0	0.040	0.002	18.683	0.035	0.035	0.000	0.000	0.000	0.000
241	A	244	GLN	0	0.002	-0.025	19.548	-0.012	-0.012	0.000	0.000	0.000	0.000
242	A	245	ASP	-1	-0.863	-0.923	19.480	-0.322	-0.322	0.000	0.000	0.000	0.000
243	A	246	HIS	0	-0.003	0.006	15.458	-0.042	-0.042	0.000	0.000	0.000	0.000
244	A	247	VAL	0	-0.036	-0.020	15.358	-0.053	-0.053	0.000	0.000	0.000	0.000
245	A	248	ASP	-1	-0.837	-0.915	16.681	-0.351	-0.351	0.000	0.000	0.000	0.000
246	A	249	ILE	0	-0.070	-0.036	12.154	-0.035	-0.035	0.000	0.000	0.000	0.000
247	A	250	LEU	0	-0.032	-0.016	10.442	-0.088	-0.088	0.000	0.000	0.000	0.000
248	A	251	GLY	0	0.020	0.024	12.902	0.002	0.002	0.000	0.000	0.000	0.000
249	A	252	PRO	0	-0.001	-0.015	12.131	0.027	0.027	0.000	0.000	0.000	0.000
250	A	253	LEU	0	0.041	0.025	7.226	0.033	0.033	0.000	0.000	0.000	0.000
251	A	254	SER	0	-0.064	-0.041	10.992	0.080	0.080	0.000	0.000	0.000	0.000
252	A	255	ALA	0	-0.008	-0.005	14.154	0.059	0.059	0.000	0.000	0.000	0.000
253	A	256	GLN	0	-0.050	-0.030	9.286	0.025	0.025	0.000	0.000	0.000	0.000
254	A	257	THR	0	-0.014	-0.020	10.750	0.063	0.063	0.000	0.000	0.000	0.000
255	A	258	GLY	0	-0.015	0.007	13.615	0.056	0.056	0.000	0.000	0.000	0.000
256	A	259	ILE	0	-0.034	-0.003	13.923	0.041	0.041	0.000	0.000	0.000	0.000
257	A	260	ALA	0	0.077	0.074	15.800	-0.050	-0.050	0.000	0.000	0.000	0.000
258	A	261	VAL	0	0.071	0.035	15.125	0.001	0.001	0.000	0.000	0.000	0.000
259	A	262	LEU	0	-0.009	-0.014	16.796	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	263	ASP	-1	-0.801	-0.889	18.728	-0.229	-0.229	0.000	0.000	0.000	0.000
261	A	264	MET	0	-0.003	0.013	11.414	0.031	0.031	0.000	0.000	0.000	0.000
262	A	265	CYS	0	-0.081	-0.039	15.485	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	266	ALA	0	0.001	0.005	17.047	0.014	0.014	0.000	0.000	0.000	0.000
264	A	267	SER	0	0.002	0.005	15.349	0.006	0.006	0.000	0.000	0.000	0.000
265	A	268	LEU	0	0.020	0.006	12.772	0.009	0.009	0.000	0.000	0.000	0.000
266	A	269	LYS	1	0.845	0.912	15.510	0.225	0.225	0.000	0.000	0.000	0.000
267	A	270	GLU	-1	-0.812	-0.858	18.974	-0.151	-0.151	0.000	0.000	0.000	0.000
268	A	271	LEU	0	0.009	-0.002	12.748	0.016	0.016	0.000	0.000	0.000	0.000
269	A	272	LEU	0	-0.029	0.001	15.778	0.012	0.012	0.000	0.000	0.000	0.000
270	A	273	GLN	0	-0.003	0.051	18.258	0.022	0.022	0.000	0.000	0.000	0.000
271	A	274	ASN	0	-0.021	-0.002	19.559	0.027	0.027	0.000	0.000	0.000	0.000
272	A	275	GLY	0	0.012	0.026	17.073	0.019	0.019	0.000	0.000	0.000	0.000
273	A	276	MET	0	0.005	-0.005	10.174	0.008	0.008	0.000	0.000	0.000	0.000
274	A	277	ASN	0	-0.055	-0.026	15.841	0.026	0.026	0.000	0.000	0.000	0.000
275	A	278	GLY	0	0.021	0.009	17.452	0.013	0.013	0.000	0.000	0.000	0.000
276	A	279	ARG	1	0.878	0.962	13.517	0.144	0.144	0.000	0.000	0.000	0.000
277	A	280	THR	0	-0.063	-0.041	9.224	-0.021	-0.021	0.000	0.000	0.000	0.000
278	A	281	NME	0	0.028	0.024	7.132	0.035	0.035	0.000	0.000	0.000	0.000
279	A	283	ACE	0	0.029	0.006	5.186	-0.007	-0.007	0.000	0.000	0.000	0.000
280	A	284	SER	0	-0.014	-0.013	6.003	0.058	0.058	0.000	0.000	0.000	0.000
281	A	285	ALA	0	0.078	0.026	8.242	0.023	0.023	0.000	0.000	0.000	0.000
282	A	286	LEU	0	-0.047	-0.017	10.247	0.042	0.042	0.000	0.000	0.000	0.000
283	A	287	LEU	0	0.015	0.005	8.999	-0.117	-0.117	0.000	0.000	0.000	0.000
284	A	288	GLU	-1	-0.794	-0.885	4.550	-1.031	-0.967	0.000	-0.004	-0.060	0.000
285	A	289	ASP	-1	-0.728	-0.815	7.020	-0.755	-0.755	0.000	0.000	0.000	0.000
286	A	290	GLU	-1	-0.763	-0.860	7.084	-0.319	-0.319	0.000	0.000	0.000	0.000
287	A	291	PHE	0	0.005	0.013	2.805	-3.497	-1.405	4.643	-1.380	-5.355	-0.010
288	A	292	THR	0	-0.033	-0.029	5.050	0.047	0.107	0.000	-0.004	-0.056	0.000
289	A	293	PRO	0	0.042	-0.002	5.941	-0.504	-0.504	0.000	0.000	0.000	0.000
290	A	294	PHE	0	-0.041	-0.015	7.244	-0.130	-0.130	0.000	0.000	0.000	0.000
291	A	295	ASP	-1	-0.751	-0.846	4.940	-1.281	-1.281	0.000	0.000	0.000	0.000
292	A	296	VAL	0	-0.051	-0.018	2.396	-2.001	-0.829	0.798	-0.585	-1.386	-0.001
293	A	297	VAL	0	-0.072	-0.027	3.453	-0.509	-0.252	0.000	0.055	-0.312	-0.001
294	A	298	ARG	0	-0.120	-0.056	5.141	-1.382	-1.246	0.000	-0.003	-0.133	0.000
295	A	301	HOH	0	-0.001	-0.013	14.220	0.008	0.008	0.000	0.000	0.000	0.000
296	A	303	HOH	0	-0.011	-0.014	18.563	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	304	HOH	0	-0.013	-0.016	10.275	0.042	0.042	0.000	0.000	0.000	0.000
298	A	305	HOH	0	-0.001	-0.020	26.995	-0.005	-0.005	0.000	0.000	0.000	0.000
299	A	307	HOH	0	0.001	-0.005	26.560	-0.006	-0.006	0.000	0.000	0.000	0.000
300	A	308	HOH	0	-0.048	-0.039	19.216	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	309	HOH	0	-0.010	-0.015	24.400	0.002	0.002	0.000	0.000	0.000	0.000
302	A	310	HOH	0	-0.025	-0.028	28.671	0.004	0.004	0.000	0.000	0.000	0.000
303	A	312	HOH	0	-0.006	-0.002	32.182	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	313	HOH	0	-0.023	-0.026	37.592	0.001	0.001	0.000	0.000	0.000	0.000
305	A	315	HOH	0	-0.048	-0.047	41.101	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	316	HOH	0	-0.021	-0.029	23.239	0.006	0.006	0.000	0.000	0.000	0.000
307	A	317	HOH	0	-0.003	-0.011	23.881	0.002	0.002	0.000	0.000	0.000	0.000
308	A	318	HOH	0	-0.018	-0.021	19.441	-0.012	-0.012	0.000	0.000	0.000	0.000
309	A	319	HOH	0	-0.071	-0.055	18.011	0.001	0.001	0.000	0.000	0.000	0.000
310	A	320	HOH	0	-0.001	-0.009	24.608	-0.006	-0.006	0.000	0.000	0.000	0.000
311	A	321	HOH	0	-0.060	-0.050	10.951	0.028	0.028	0.000	0.000	0.000	0.000
312	A	322	HOH	0	-0.044	-0.039	29.738	0.004	0.004	0.000	0.000	0.000	0.000
313	A	323	HOH	0	-0.019	-0.020	23.717	0.005	0.005	0.000	0.000	0.000	0.000
314	A	324	HOH	0	-0.059	-0.051	26.489	0.006	0.006	0.000	0.000	0.000	0.000
315	A	326	HOH	0	0.002	-0.010	21.024	0.002	0.002	0.000	0.000	0.000	0.000
316	A	327	HOH	0	0.019	0.001	30.955	0.004	0.004	0.000	0.000	0.000	0.000
317	A	328	HOH	0	-0.017	-0.033	23.500	-0.008	-0.008	0.000	0.000	0.000	0.000
318	A	331	HOH	0	-0.013	-0.021	21.528	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	332	HOH	0	-0.026	-0.025	29.879	0.002	0.002	0.000	0.000	0.000	0.000
320	A	333	HOH	0	-0.004	-0.019	38.706	0.002	0.002	0.000	0.000	0.000	0.000
321	A	334	HOH	0	-0.027	-0.033	33.454	0.000	0.000	0.000	0.000	0.000	0.000
322	A	336	HOH	0	0.001	-0.018	23.900	0.006	0.006	0.000	0.000	0.000	0.000
323	A	337	HOH	0	-0.053	-0.038	29.546	0.002	0.002	0.000	0.000	0.000	0.000
324	A	339	HOH	0	-0.013	-0.037	5.505	-0.134	-0.134	0.000	0.000	0.000	0.000
325	A	340	HOH	0	-0.032	-0.026	43.066	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	342	HOH	0	-0.018	-0.016	46.486	0.001	0.001	0.000	0.000	0.000	0.000
327	A	343	HOH	0	-0.072	-0.055	21.291	0.005	0.005	0.000	0.000	0.000	0.000
328	A	344	HOH	0	-0.049	-0.035	19.742	-0.005	-0.005	0.000	0.000	0.000	0.000
329	A	345	HOH	0	-0.060	-0.052	39.554	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	346	HOH	0	-0.010	0.003	28.599	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	348	HOH	0	-0.045	-0.041	6.767	0.169	0.169	0.000	0.000	0.000	0.000
332	A	350	HOH	0	-0.003	-0.007	36.923	0.002	0.002	0.000	0.000	0.000	0.000
333	A	351	HOH	0	0.011	-0.005	31.689	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	352	HOH	0	-0.012	-0.016	41.361	0.000	0.000	0.000	0.000	0.000	0.000
335	A	354	HOH	0	-0.015	-0.015	25.242	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	356	HOH	0	-0.041	-0.038	13.425	0.027	0.027	0.000	0.000	0.000	0.000
337	A	357	HOH	0	0.033	0.009	34.386	-0.003	-0.003	0.000	0.000	0.000	0.000
338	A	358	HOH	0	-0.026	-0.036	35.958	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	362	HOH	0	0.032	0.023	37.272	0.002	0.002	0.000	0.000	0.000	0.000
340	A	363	HOH	0	0.005	-0.001	15.459	-0.024	-0.024	0.000	0.000	0.000	0.000
341	A	366	HOH	0	-0.039	-0.038	25.229	0.000	0.000	0.000	0.000	0.000	0.000
342	A	368	HOH	0	0.006	0.001	31.942	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	372	HOH	0	-0.005	-0.012	22.695	-0.003	-0.003	0.000	0.000	0.000	0.000
344	A	380	HOH	0	-0.021	-0.021	26.356	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	381	HOH	0	-0.040	-0.028	23.917	-0.005	-0.005	0.000	0.000	0.000	0.000
346	A	382	HOH	0	-0.025	-0.016	23.105	-0.007	-0.007	0.000	0.000	0.000	0.000

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