FMO DATABASE

FMODB ID: MMYZZ

Calculation Name: 7C2Y-B-Xray170

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7C2Y

Chain ID: B

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2020-11-02

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	OptH
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	333
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4017253.804459
FMO2-HF: Nuclear repulsion	3900255.229698
FMO2-HF: Total energy	-116998.574761
FMO2-MP2: Total energy	-117328.34163

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.
-16.495	-6.023	7.736	-5.103	-13.106	0.002

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 : 0.030 / q_NPA : 0.010

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	0.925	0.959	3.795	-0.732	1.396	-0.024	-0.968	-1.136	0.006
4	B	6	MET	0	0.010	0.007	5.987	0.459	0.459	0.000	0.000	0.000	0.000
5	B	7	ALA	0	-0.026	0.016	8.450	-0.301	-0.301	0.000	0.000	0.000	0.000
6	B	8	PHE	0	0.051	0.007	11.558	0.084	0.084	0.000	0.000	0.000	0.000
7	B	9	PRO	0	-0.011	-0.017	13.552	0.041	0.041	0.000	0.000	0.000	0.000
8	B	10	SER	0	0.007	-0.031	16.465	-0.034	-0.034	0.000	0.000	0.000	0.000
9	B	11	GLY	0	0.022	0.025	19.319	-0.013	-0.013	0.000	0.000	0.000	0.000
10	B	12	LYS	1	0.890	0.946	20.667	0.040	0.040	0.000	0.000	0.000	0.000
11	B	13	VAL	0	0.042	0.028	20.633	-0.007	-0.007	0.000	0.000	0.000	0.000
12	B	14	GLU	-1	-0.790	-0.870	22.239	0.080	0.080	0.000	0.000	0.000	0.000
13	B	15	GLY	0	-0.055	-0.012	25.046	0.001	0.001	0.000	0.000	0.000	0.000
14	B	16	CYS	0	-0.050	-0.021	26.619	-0.006	-0.006	0.000	0.000	0.000	0.000
15	B	17	MET	0	-0.039	0.024	25.780	-0.011	-0.011	0.000	0.000	0.000	0.000
16	B	18	VAL	0	0.001	0.003	28.727	0.008	0.008	0.000	0.000	0.000	0.000
17	B	19	GLN	0	-0.002	-0.001	31.677	-0.004	-0.004	0.000	0.000	0.000	0.000
18	B	20	VAL	0	-0.001	-0.004	34.008	-0.001	-0.001	0.000	0.000	0.000	0.000
19	B	21	THR	0	0.004	-0.016	36.205	0.000	0.000	0.000	0.000	0.000	0.000
20	B	22	CYS	0	-0.051	-0.010	39.158	-0.001	-0.001	0.000	0.000	0.000	0.000
21	B	23	GLY	0	0.003	0.002	41.434	-0.001	-0.001	0.000	0.000	0.000	0.000
22	B	24	THR	0	0.003	-0.008	42.203	0.002	0.002	0.000	0.000	0.000	0.000
23	B	25	THR	0	-0.031	0.006	36.814	0.002	0.002	0.000	0.000	0.000	0.000
24	B	26	THR	0	0.024	0.020	34.969	-0.001	-0.001	0.000	0.000	0.000	0.000
25	B	27	LEU	0	-0.043	-0.006	31.566	-0.002	-0.002	0.000	0.000	0.000	0.000
26	B	28	ASN	0	-0.053	-0.025	28.156	0.012	0.012	0.000	0.000	0.000	0.000
27	B	29	GLY	0	0.022	0.001	30.450	-0.008	-0.008	0.000	0.000	0.000	0.000
28	B	30	LEU	0	-0.004	0.003	25.802	0.006	0.006	0.000	0.000	0.000	0.000
29	B	31	TRP	0	-0.015	-0.009	29.317	-0.001	-0.001	0.000	0.000	0.000	0.000
30	B	32	LEU	0	-0.003	0.001	27.282	0.001	0.001	0.000	0.000	0.000	0.000
31	B	33	ASP	-1	-0.787	-0.844	31.368	-0.050	-0.050	0.000	0.000	0.000	0.000
32	B	34	ASP	-1	-0.852	-0.926	34.500	-0.032	-0.032	0.000	0.000	0.000	0.000
33	B	35	VAL	0	-0.029	-0.019	34.480	0.001	0.001	0.000	0.000	0.000	0.000
34	B	36	VAL	0	-0.002	-0.003	33.160	0.000	0.000	0.000	0.000	0.000	0.000
35	B	37	TYR	0	-0.025	-0.018	30.087	-0.004	-0.004	0.000	0.000	0.000	0.000
36	B	38	CYS	0	0.021	0.011	30.847	0.003	0.003	0.000	0.000	0.000	0.000
37	B	39	PRO	0	0.035	0.015	29.597	-0.004	-0.004	0.000	0.000	0.000	0.000
38	B	40	ARG	1	0.855	0.915	32.200	0.075	0.075	0.000	0.000	0.000	0.000
39	B	41	HIS	0	-0.076	-0.045	31.447	0.007	0.007	0.000	0.000	0.000	0.000
40	B	42	VAL	0	0.045	0.027	35.513	0.004	0.004	0.000	0.000	0.000	0.000
41	B	43	ILE	0	-0.047	-0.027	37.078	0.005	0.005	0.000	0.000	0.000	0.000
42	B	44	CYS	0	-0.101	-0.049	39.028	0.001	0.001	0.000	0.000	0.000	0.000
43	B	45	NME	0	0.041	0.033	40.353	0.001	0.001	0.000	0.000	0.000	0.000
44	B	50	ACE	0	0.033	0.009	41.758	0.001	0.001	0.000	0.000	0.000	0.000
45	B	51	ASN	0	-0.051	-0.044	41.898	-0.006	-0.006	0.000	0.000	0.000	0.000
46	B	52	PRO	0	0.019	0.034	39.457	0.003	0.003	0.000	0.000	0.000	0.000
47	B	53	ASN	0	0.047	0.014	42.505	-0.004	-0.004	0.000	0.000	0.000	0.000
48	B	54	TYR	0	0.015	-0.021	37.015	0.003	0.003	0.000	0.000	0.000	0.000
49	B	55	GLU	-1	-0.877	-0.944	42.058	-0.049	-0.049	0.000	0.000	0.000	0.000
50	B	56	ASP	-1	-0.874	-0.910	44.324	-0.031	-0.031	0.000	0.000	0.000	0.000
51	B	57	LEU	0	-0.022	-0.032	42.829	0.002	0.002	0.000	0.000	0.000	0.000
52	B	58	LEU	0	-0.031	-0.025	41.177	0.002	0.002	0.000	0.000	0.000	0.000
53	B	59	ILE	0	0.007	0.015	44.505	0.002	0.002	0.000	0.000	0.000	0.000
54	B	60	ARG	1	0.833	0.907	47.939	0.031	0.031	0.000	0.000	0.000	0.000
55	B	61	LYS	1	0.863	0.956	43.824	0.029	0.029	0.000	0.000	0.000	0.000
56	B	62	SER	0	0.039	0.011	47.129	0.000	0.000	0.000	0.000	0.000	0.000
57	B	63	ASN	0	0.047	0.018	45.117	-0.002	-0.002	0.000	0.000	0.000	0.000
58	B	64	HIS	0	-0.021	-0.010	45.345	0.001	0.001	0.000	0.000	0.000	0.000
59	B	65	ASN	0	-0.009	0.001	45.300	0.001	0.001	0.000	0.000	0.000	0.000
60	B	66	PHE	0	0.018	0.015	40.192	-0.001	-0.001	0.000	0.000	0.000	0.000
61	B	67	LEU	0	0.002	0.010	41.191	0.002	0.002	0.000	0.000	0.000	0.000
62	B	68	VAL	0	0.050	0.026	36.329	-0.001	-0.001	0.000	0.000	0.000	0.000
63	B	69	GLN	0	-0.001	-0.006	37.149	0.003	0.003	0.000	0.000	0.000	0.000
64	B	70	ALA	0	0.045	0.020	34.693	-0.002	-0.002	0.000	0.000	0.000	0.000
65	B	71	GLY	0	0.005	-0.001	34.703	0.004	0.004	0.000	0.000	0.000	0.000
66	B	72	ASN	0	-0.032	-0.017	35.649	-0.003	-0.003	0.000	0.000	0.000	0.000
67	B	73	VAL	0	0.026	0.025	38.660	-0.002	-0.002	0.000	0.000	0.000	0.000
68	B	74	GLN	0	0.011	0.017	39.266	-0.004	-0.004	0.000	0.000	0.000	0.000
69	B	75	LEU	0	-0.002	0.000	36.586	0.000	0.000	0.000	0.000	0.000	0.000
70	B	76	ARG	1	0.830	0.916	41.023	0.011	0.011	0.000	0.000	0.000	0.000
71	B	77	VAL	0	0.003	0.003	40.626	-0.002	-0.002	0.000	0.000	0.000	0.000
72	B	78	ILE	0	-0.033	-0.031	43.032	0.002	0.002	0.000	0.000	0.000	0.000
73	B	79	GLY	0	-0.002	-0.005	43.365	-0.001	-0.001	0.000	0.000	0.000	0.000
74	B	80	HIS	0	-0.040	-0.020	41.031	-0.001	-0.001	0.000	0.000	0.000	0.000
75	B	81	SER	0	-0.031	-0.007	39.897	-0.001	-0.001	0.000	0.000	0.000	0.000
76	B	82	MET	0	0.002	0.016	37.433	0.000	0.000	0.000	0.000	0.000	0.000
77	B	83	GLN	0	0.045	0.023	32.962	0.004	0.004	0.000	0.000	0.000	0.000
78	B	84	ASN	0	-0.015	0.006	32.500	0.001	0.001	0.000	0.000	0.000	0.000
79	B	85	CYS	0	-0.023	-0.019	31.577	0.007	0.007	0.000	0.000	0.000	0.000
80	B	86	VAL	0	0.012	0.016	29.801	0.002	0.002	0.000	0.000	0.000	0.000
81	B	87	LEU	0	-0.052	-0.023	32.932	0.002	0.002	0.000	0.000	0.000	0.000
82	B	88	LYS	1	0.948	0.971	34.527	0.065	0.065	0.000	0.000	0.000	0.000
83	B	89	LEU	0	-0.003	-0.010	36.403	0.003	0.003	0.000	0.000	0.000	0.000
84	B	90	LYS	1	0.914	0.975	37.765	0.039	0.039	0.000	0.000	0.000	0.000
85	B	91	VAL	0	-0.022	-0.023	37.750	0.003	0.003	0.000	0.000	0.000	0.000
86	B	92	ASP	-1	-0.849	-0.934	40.694	-0.012	-0.012	0.000	0.000	0.000	0.000
87	B	93	THR	0	-0.040	-0.011	39.033	0.002	0.002	0.000	0.000	0.000	0.000
88	B	94	ALA	0	0.006	-0.009	36.912	-0.002	-0.002	0.000	0.000	0.000	0.000
89	B	95	ASN	0	-0.015	-0.022	30.610	0.010	0.010	0.000	0.000	0.000	0.000
90	B	96	PRO	0	0.000	0.006	33.710	-0.004	-0.004	0.000	0.000	0.000	0.000
91	B	97	LYS	1	0.916	0.959	29.416	-0.022	-0.022	0.000	0.000	0.000	0.000
92	B	98	THR	0	0.042	0.035	28.691	-0.002	-0.002	0.000	0.000	0.000	0.000
93	B	99	PRO	0	-0.045	-0.004	24.467	0.000	0.000	0.000	0.000	0.000	0.000
94	B	100	LYS	1	0.960	0.978	24.561	0.097	0.097	0.000	0.000	0.000	0.000
95	B	101	TYR	0	-0.018	0.006	24.050	-0.005	-0.005	0.000	0.000	0.000	0.000
96	B	102	LYS	1	0.960	0.964	23.103	0.168	0.168	0.000	0.000	0.000	0.000
97	B	103	PHE	0	-0.011	0.010	23.748	-0.005	-0.005	0.000	0.000	0.000	0.000
98	B	104	VAL	0	-0.001	0.001	19.707	-0.003	-0.003	0.000	0.000	0.000	0.000
99	B	105	ARG	1	0.835	0.918	22.317	0.178	0.178	0.000	0.000	0.000	0.000
100	B	106	ILE	0	-0.014	-0.001	16.421	-0.007	-0.007	0.000	0.000	0.000	0.000
101	B	107	GLN	0	0.011	-0.019	17.539	0.035	0.035	0.000	0.000	0.000	0.000
102	B	108	PRO	0	-0.006	-0.014	16.743	-0.034	-0.034	0.000	0.000	0.000	0.000
103	B	109	GLY	0	0.026	0.011	13.654	-0.009	-0.009	0.000	0.000	0.000	0.000
104	B	110	GLN	0	0.028	0.023	11.956	-0.071	-0.071	0.000	0.000	0.000	0.000
105	B	111	THR	0	-0.002	-0.018	8.271	0.116	0.116	0.000	0.000	0.000	0.000
106	B	112	PHE	0	-0.020	-0.008	11.491	0.047	0.047	0.000	0.000	0.000	0.000
107	B	113	SER	0	0.031	0.019	12.437	0.020	0.020	0.000	0.000	0.000	0.000
108	B	114	VAL	0	0.003	0.008	14.367	0.005	0.005	0.000	0.000	0.000	0.000
109	B	115	LEU	0	-0.002	0.010	17.617	0.032	0.032	0.000	0.000	0.000	0.000
110	B	116	ALA	0	0.031	0.019	20.209	-0.012	-0.012	0.000	0.000	0.000	0.000
111	B	117	CYS	0	-0.032	0.010	22.205	0.022	0.022	0.000	0.000	0.000	0.000
112	B	118	TYR	0	0.018	0.003	24.335	-0.015	-0.015	0.000	0.000	0.000	0.000
113	B	119	ASN	0	-0.008	-0.004	29.059	0.001	0.001	0.000	0.000	0.000	0.000
114	B	120	GLY	0	0.031	0.010	30.332	0.004	0.004	0.000	0.000	0.000	0.000
115	B	121	SER	0	-0.044	-0.010	29.315	0.005	0.005	0.000	0.000	0.000	0.000
116	B	122	PRO	0	-0.006	-0.033	24.001	-0.002	-0.002	0.000	0.000	0.000	0.000
117	B	123	SER	0	-0.065	-0.016	23.993	0.012	0.012	0.000	0.000	0.000	0.000
118	B	124	GLY	0	0.039	0.004	20.105	0.030	0.030	0.000	0.000	0.000	0.000
119	B	125	VAL	0	-0.030	-0.008	15.501	-0.036	-0.036	0.000	0.000	0.000	0.000
120	B	126	TYR	0	-0.005	-0.009	13.758	0.050	0.050	0.000	0.000	0.000	0.000
121	B	127	GLN	0	0.032	0.023	8.283	0.115	0.115	0.000	0.000	0.000	0.000
122	B	128	CYS	0	-0.044	0.000	11.523	0.004	0.004	0.000	0.000	0.000	0.000
123	B	129	ALA	0	0.059	0.029	10.957	-0.076	-0.076	0.000	0.000	0.000	0.000
124	B	130	MET	0	-0.031	0.037	12.752	0.080	0.080	0.000	0.000	0.000	0.000
125	B	131	ARG	1	0.726	0.848	12.710	0.437	0.437	0.000	0.000	0.000	0.000
126	B	132	PRO	0	0.078	0.037	16.211	0.024	0.024	0.000	0.000	0.000	0.000
127	B	133	ASN	0	-0.038	-0.009	19.129	0.012	0.012	0.000	0.000	0.000	0.000
128	B	134	PHE	0	-0.005	-0.005	20.603	0.026	0.026	0.000	0.000	0.000	0.000
129	B	135	THR	0	-0.028	-0.008	20.745	0.020	0.020	0.000	0.000	0.000	0.000
130	B	136	ILE	0	0.040	0.007	16.810	-0.034	-0.034	0.000	0.000	0.000	0.000
131	B	137	LYS	1	0.904	0.951	15.769	0.360	0.360	0.000	0.000	0.000	0.000
132	B	138	GLY	0	0.046	0.020	16.218	-0.022	-0.022	0.000	0.000	0.000	0.000
133	B	139	NME	0	-0.027	0.002	18.315	0.011	0.011	0.000	0.000	0.000	0.000
134	B	142	ACE	0	0.030	0.005	29.783	0.000	0.000	0.000	0.000	0.000	0.000
135	B	143	GLY	0	0.023	0.001	29.075	0.000	0.000	0.000	0.000	0.000	0.000
136	B	144	SER	0	0.059	0.034	25.024	0.005	0.005	0.000	0.000	0.000	0.000
137	B	145	CYS	0	-0.028	-0.004	26.423	-0.010	-0.010	0.000	0.000	0.000	0.000
138	B	146	GLY	0	0.048	-0.004	27.691	0.009	0.009	0.000	0.000	0.000	0.000
139	B	147	SER	0	-0.054	-0.007	22.972	0.005	0.005	0.000	0.000	0.000	0.000
140	B	148	VAL	0	0.005	-0.007	21.997	-0.015	-0.015	0.000	0.000	0.000	0.000
141	B	149	GLY	0	-0.003	-0.016	18.535	0.007	0.007	0.000	0.000	0.000	0.000
142	B	150	PHE	0	-0.043	-0.039	17.055	0.005	0.005	0.000	0.000	0.000	0.000
143	B	151	ASN	0	0.048	0.012	12.939	-0.077	-0.077	0.000	0.000	0.000	0.000
144	B	152	ILE	0	-0.049	-0.014	14.854	0.048	0.048	0.000	0.000	0.000	0.000
145	B	153	ASP	-1	-0.851	-0.894	14.779	-0.376	-0.376	0.000	0.000	0.000	0.000
146	B	154	TYR	0	-0.023	-0.032	13.812	0.025	0.025	0.000	0.000	0.000	0.000
147	B	155	ASP	-1	-0.894	-0.938	18.310	-0.087	-0.087	0.000	0.000	0.000	0.000
148	B	156	CYS	0	-0.021	-0.012	20.450	0.022	0.022	0.000	0.000	0.000	0.000
149	B	157	VAL	0	0.011	0.011	19.605	-0.025	-0.025	0.000	0.000	0.000	0.000
150	B	158	SER	0	-0.014	-0.025	18.747	0.014	0.014	0.000	0.000	0.000	0.000
151	B	159	PHE	0	0.024	-0.001	19.330	-0.019	-0.019	0.000	0.000	0.000	0.000
152	B	160	CYS	0	0.038	0.020	17.994	-0.006	-0.006	0.000	0.000	0.000	0.000
153	B	161	TYR	0	-0.024	0.017	19.955	-0.007	-0.007	0.000	0.000	0.000	0.000
154	B	162	MET	0	0.022	0.028	21.744	0.016	0.016	0.000	0.000	0.000	0.000
155	B	163	HIS	0	-0.017	-0.010	23.562	-0.018	-0.018	0.000	0.000	0.000	0.000
156	B	164	HIS	1	0.768	0.889	25.081	0.106	0.106	0.000	0.000	0.000	0.000
157	B	165	MET	0	0.020	0.007	27.093	0.012	0.012	0.000	0.000	0.000	0.000
158	B	166	GLU	-1	-0.814	-0.892	25.725	-0.069	-0.069	0.000	0.000	0.000	0.000
159	B	167	LEU	0	-0.040	-0.018	25.346	0.006	0.006	0.000	0.000	0.000	0.000
160	B	168	PRO	0	0.034	0.013	27.322	0.002	0.002	0.000	0.000	0.000	0.000
161	B	169	THR	0	-0.065	-0.038	24.760	0.006	0.006	0.000	0.000	0.000	0.000
162	B	170	GLY	0	0.013	0.009	24.440	-0.005	-0.005	0.000	0.000	0.000	0.000
163	B	171	VAL	0	-0.075	-0.015	20.441	-0.003	-0.003	0.000	0.000	0.000	0.000
164	B	172	HIS	0	-0.041	-0.023	20.915	0.019	0.019	0.000	0.000	0.000	0.000
165	B	173	ALA	0	0.052	0.026	22.563	-0.021	-0.021	0.000	0.000	0.000	0.000
166	B	174	GLY	0	0.017	-0.015	24.502	0.017	0.017	0.000	0.000	0.000	0.000
167	B	175	THR	0	-0.056	-0.032	25.407	-0.003	-0.003	0.000	0.000	0.000	0.000
168	B	176	ASP	-1	-0.686	-0.822	24.092	-0.148	-0.148	0.000	0.000	0.000	0.000
169	B	177	LEU	0	0.003	-0.007	23.915	0.015	0.015	0.000	0.000	0.000	0.000
170	B	178	GLU	-1	-0.910	-0.936	26.948	-0.111	-0.111	0.000	0.000	0.000	0.000
171	B	179	GLY	0	0.003	0.002	28.895	0.007	0.007	0.000	0.000	0.000	0.000
172	B	180	ASN	0	-0.025	-0.017	27.994	0.013	0.013	0.000	0.000	0.000	0.000
173	B	181	PHE	0	0.019	-0.001	27.137	-0.006	-0.006	0.000	0.000	0.000	0.000
174	B	182	TYR	0	-0.053	-0.009	21.666	-0.011	-0.011	0.000	0.000	0.000	0.000
175	B	183	GLY	0	0.092	0.022	24.768	0.004	0.004	0.000	0.000	0.000	0.000
176	B	184	PRO	0	-0.038	0.017	26.100	0.010	0.010	0.000	0.000	0.000	0.000
177	B	185	PHE	0	-0.005	-0.005	25.044	0.007	0.007	0.000	0.000	0.000	0.000
178	B	186	VAL	0	0.018	0.014	30.378	0.002	0.002	0.000	0.000	0.000	0.000
179	B	187	ASP	-1	-0.712	-0.833	32.740	-0.072	-0.072	0.000	0.000	0.000	0.000
180	B	188	ARG	1	0.854	0.903	33.971	0.070	0.070	0.000	0.000	0.000	0.000
181	B	189	GLN	0	0.010	0.010	35.372	-0.005	-0.005	0.000	0.000	0.000	0.000
182	B	190	THR	0	0.008	0.010	36.081	0.004	0.004	0.000	0.000	0.000	0.000
183	B	191	ALA	0	0.007	0.011	35.687	-0.001	-0.001	0.000	0.000	0.000	0.000
184	B	192	GLN	0	0.036	-0.008	31.352	-0.008	-0.008	0.000	0.000	0.000	0.000
185	B	193	ALA	0	0.002	-0.002	29.487	0.003	0.003	0.000	0.000	0.000	0.000
186	B	194	ALA	0	-0.012	0.005	24.316	-0.003	-0.003	0.000	0.000	0.000	0.000
187	B	195	GLY	0	0.021	0.007	26.241	0.007	0.007	0.000	0.000	0.000	0.000
188	B	196	THR	0	-0.020	-0.016	24.601	-0.004	-0.004	0.000	0.000	0.000	0.000
189	B	197	ASP	-1	-0.762	-0.875	18.279	-0.315	-0.315	0.000	0.000	0.000	0.000
190	B	198	THR	0	-0.005	0.010	18.483	0.017	0.017	0.000	0.000	0.000	0.000
191	B	199	THR	0	-0.025	-0.008	13.422	-0.032	-0.032	0.000	0.000	0.000	0.000
192	B	200	ILE	0	-0.015	-0.005	12.240	0.040	0.040	0.000	0.000	0.000	0.000
193	B	201	THR	0	0.021	-0.042	12.297	-0.088	-0.088	0.000	0.000	0.000	0.000
194	B	202	VAL	0	0.031	0.013	11.959	-0.031	-0.031	0.000	0.000	0.000	0.000
195	B	203	ASN	0	0.009	0.004	8.491	-0.029	-0.029	0.000	0.000	0.000	0.000
196	B	204	VAL	0	-0.016	0.015	7.783	-0.145	-0.145	0.000	0.000	0.000	0.000
197	B	205	LEU	0	0.001	-0.005	9.155	0.012	0.012	0.000	0.000	0.000	0.000
198	B	206	ALA	0	0.028	0.020	6.721	0.072	0.072	0.000	0.000	0.000	0.000
199	B	207	TRP	0	0.003	0.006	2.977	-0.287	0.774	0.079	-0.233	-0.908	0.001
200	B	208	LEU	0	0.007	-0.004	5.788	0.412	0.412	0.000	0.000	0.000	0.000
201	B	209	TYR	0	-0.031	-0.049	8.320	0.102	0.102	0.000	0.000	0.000	0.000
202	B	210	ALA	0	0.031	0.020	3.362	-1.251	-0.088	0.276	-0.469	-0.969	0.005
203	B	211	ALA	0	-0.005	-0.007	5.277	0.089	0.089	0.000	0.000	0.000	0.000
204	B	212	VAL	0	-0.009	0.007	6.140	-0.041	-0.041	0.000	0.000	0.000	0.000
205	B	213	ILE	0	-0.048	-0.021	6.087	0.007	0.007	0.000	0.000	0.000	0.000
206	B	214	ASN	0	-0.106	-0.048	3.094	-1.006	-0.049	0.075	-0.269	-0.763	0.000
207	B	215	GLY	0	-0.026	-0.005	6.620	0.010	0.010	0.000	0.000	0.000	0.000
208	B	216	ASP	-1	-0.873	-0.947	7.388	-0.335	-0.335	0.000	0.000	0.000	0.000
209	B	217	ARG	1	0.956	0.951	9.510	0.087	0.087	0.000	0.000	0.000	0.000
210	B	218	TRP	0	-0.044	-0.019	11.500	0.012	0.012	0.000	0.000	0.000	0.000
211	B	219	PHE	0	0.026	0.014	9.599	0.001	0.001	0.000	0.000	0.000	0.000
212	B	220	LEU	0	-0.040	-0.007	13.896	-0.008	-0.008	0.000	0.000	0.000	0.000
213	B	221	ASN	0	-0.013	-0.029	16.442	0.017	0.017	0.000	0.000	0.000	0.000
214	B	222	ARG	1	0.901	0.944	20.199	0.080	0.080	0.000	0.000	0.000	0.000
215	B	223	PHE	0	-0.040	-0.012	22.656	0.009	0.009	0.000	0.000	0.000	0.000
216	B	224	THR	0	0.057	0.024	22.361	-0.006	-0.006	0.000	0.000	0.000	0.000
217	B	225	THR	0	-0.051	-0.020	21.497	0.016	0.016	0.000	0.000	0.000	0.000
218	B	226	THR	0	0.041	0.022	24.224	-0.003	-0.003	0.000	0.000	0.000	0.000
219	B	227	LEU	0	0.075	0.026	21.240	-0.004	-0.004	0.000	0.000	0.000	0.000
220	B	228	ASN	0	-0.042	-0.027	23.824	0.000	0.000	0.000	0.000	0.000	0.000
221	B	229	ASP	-1	-0.834	-0.915	25.763	-0.158	-0.158	0.000	0.000	0.000	0.000
222	B	230	PHE	0	0.040	0.017	17.280	-0.001	-0.001	0.000	0.000	0.000	0.000
223	B	231	ASN	0	0.047	0.030	22.052	-0.020	-0.020	0.000	0.000	0.000	0.000
224	B	232	LEU	0	-0.028	-0.003	23.632	0.001	0.001	0.000	0.000	0.000	0.000
225	B	233	VAL	0	-0.016	-0.008	21.547	0.005	0.005	0.000	0.000	0.000	0.000
226	B	234	ALA	0	-0.033	-0.023	20.188	-0.003	-0.003	0.000	0.000	0.000	0.000
227	B	235	MET	0	0.020	-0.005	21.532	-0.001	-0.001	0.000	0.000	0.000	0.000
228	B	236	LYS	1	0.875	0.972	24.327	0.169	0.169	0.000	0.000	0.000	0.000
229	B	237	TYR	0	-0.011	-0.035	20.106	0.020	0.020	0.000	0.000	0.000	0.000
230	B	238	ASN	0	-0.042	-0.006	20.327	-0.017	-0.017	0.000	0.000	0.000	0.000
231	B	239	TYR	0	0.017	-0.003	13.425	-0.025	-0.025	0.000	0.000	0.000	0.000
232	B	240	GLU	-1	-0.885	-0.948	17.223	-0.263	-0.263	0.000	0.000	0.000	0.000
233	B	241	PRO	0	-0.041	0.021	18.896	-0.011	-0.011	0.000	0.000	0.000	0.000
234	B	242	LEU	0	-0.017	-0.015	15.608	-0.019	-0.019	0.000	0.000	0.000	0.000
235	B	243	THR	0	-0.007	-0.049	19.160	0.026	0.026	0.000	0.000	0.000	0.000
236	B	244	GLN	0	0.000	-0.020	19.776	-0.007	-0.007	0.000	0.000	0.000	0.000
237	B	245	ASP	-1	-0.832	-0.889	18.749	-0.326	-0.326	0.000	0.000	0.000	0.000
238	B	246	HIS	0	0.052	0.026	15.937	-0.033	-0.033	0.000	0.000	0.000	0.000
239	B	247	VAL	0	-0.026	-0.017	15.523	-0.038	-0.038	0.000	0.000	0.000	0.000
240	B	248	ASP	-1	-0.868	-0.933	16.929	-0.274	-0.274	0.000	0.000	0.000	0.000
241	B	249	ILE	0	-0.065	-0.032	12.599	-0.022	-0.022	0.000	0.000	0.000	0.000
242	B	250	LEU	0	-0.026	-0.015	10.860	-0.068	-0.068	0.000	0.000	0.000	0.000
243	B	251	GLY	0	0.043	0.032	13.425	0.011	0.011	0.000	0.000	0.000	0.000
244	B	252	PRO	0	-0.024	-0.020	11.925	0.028	0.028	0.000	0.000	0.000	0.000
245	B	253	LEU	0	0.020	0.013	7.394	0.016	0.016	0.000	0.000	0.000	0.000
246	B	254	SER	0	-0.018	0.028	11.340	0.066	0.066	0.000	0.000	0.000	0.000
247	B	255	ALA	0	-0.020	-0.020	14.760	0.038	0.038	0.000	0.000	0.000	0.000
248	B	256	GLN	0	-0.048	-0.018	9.097	0.058	0.058	0.000	0.000	0.000	0.000
249	B	257	THR	0	-0.038	-0.048	10.746	0.045	0.045	0.000	0.000	0.000	0.000
250	B	258	GLY	0	-0.015	0.003	13.719	0.032	0.032	0.000	0.000	0.000	0.000
251	B	259	ILE	0	-0.028	-0.002	14.722	0.021	0.021	0.000	0.000	0.000	0.000
252	B	260	ALA	0	0.045	0.037	15.855	-0.037	-0.037	0.000	0.000	0.000	0.000
253	B	261	VAL	0	0.044	0.028	15.262	0.000	0.000	0.000	0.000	0.000	0.000
254	B	262	LEU	0	-0.019	-0.022	17.023	-0.004	-0.004	0.000	0.000	0.000	0.000
255	B	263	ASP	-1	-0.781	-0.885	18.419	-0.174	-0.174	0.000	0.000	0.000	0.000
256	B	264	MET	0	0.016	0.019	11.503	0.009	0.009	0.000	0.000	0.000	0.000
257	B	265	CYS	0	-0.071	-0.035	16.038	-0.016	-0.016	0.000	0.000	0.000	0.000
258	B	266	ALA	0	-0.020	0.001	17.756	0.006	0.006	0.000	0.000	0.000	0.000
259	B	267	SER	0	0.025	0.017	15.505	0.007	0.007	0.000	0.000	0.000	0.000
260	B	268	LEU	0	-0.006	0.004	13.477	-0.005	-0.005	0.000	0.000	0.000	0.000
261	B	269	LYS	1	0.860	0.914	16.142	0.171	0.171	0.000	0.000	0.000	0.000
262	B	270	GLU	-1	-0.896	-0.927	19.154	-0.137	-0.137	0.000	0.000	0.000	0.000
263	B	271	LEU	0	0.016	-0.001	13.130	0.009	0.009	0.000	0.000	0.000	0.000
264	B	272	LEU	0	-0.054	-0.021	16.353	0.006	0.006	0.000	0.000	0.000	0.000
265	B	273	GLN	0	-0.094	-0.038	18.800	0.018	0.018	0.000	0.000	0.000	0.000
266	B	274	ASN	0	-0.058	-0.039	20.837	0.027	0.027	0.000	0.000	0.000	0.000
267	B	275	GLY	0	-0.026	0.009	17.694	0.015	0.015	0.000	0.000	0.000	0.000
268	B	276	MET	0	-0.021	-0.030	13.387	0.015	0.015	0.000	0.000	0.000	0.000
269	B	277	NME	0	-0.017	0.008	16.221	0.019	0.019	0.000	0.000	0.000	0.000
270	B	279	ACE	0	-0.023	-0.017	9.033	-0.003	-0.003	0.000	0.000	0.000	0.000
271	B	280	THR	0	-0.043	-0.029	9.341	0.069	0.069	0.000	0.000	0.000	0.000
272	B	281	ILE	0	0.054	0.056	7.043	0.050	0.050	0.000	0.000	0.000	0.000
273	B	282	LEU	0	0.002	0.000	2.288	-2.245	-1.381	3.879	-1.392	-3.351	0.003
274	B	283	GLY	0	-0.038	-0.007	3.792	-0.971	-0.707	0.003	-0.119	-0.148	-0.001
275	B	284	SER	0	-0.035	-0.021	6.154	0.248	0.248	0.000	0.000	0.000	0.000
276	B	285	ALA	0	0.005	-0.008	7.548	0.122	0.122	0.000	0.000	0.000	0.000
277	B	286	LEU	0	-0.006	0.002	9.575	0.047	0.047	0.000	0.000	0.000	0.000
278	B	287	LEU	0	0.024	0.004	9.528	-0.140	-0.140	0.000	0.000	0.000	0.000
279	B	288	GLU	-1	-0.806	-0.889	4.841	-1.180	-1.180	0.000	0.000	0.000	0.000
280	B	289	ASP	-1	-0.729	-0.840	7.786	-0.660	-0.660	0.000	0.000	0.000	0.000
281	B	290	GLU	-1	-0.839	-0.922	7.868	-0.431	-0.431	0.000	0.000	0.000	0.000
282	B	291	PHE	0	0.000	-0.006	2.870	-3.595	-1.452	3.021	-1.052	-4.112	-0.012
283	B	292	THR	0	-0.011	-0.003	5.411	0.259	0.259	0.000	0.000	0.000	0.000
284	B	293	PRO	0	0.056	-0.001	6.162	-0.365	-0.365	0.000	0.000	0.000	0.000
285	B	294	PHE	0	-0.010	-0.008	7.462	-0.105	-0.105	0.000	0.000	0.000	0.000
286	B	295	ASP	-1	-0.773	-0.851	4.844	-1.229	-1.229	0.000	0.000	0.000	0.000
287	B	296	VAL	0	-0.024	0.007	2.606	-2.120	-0.760	0.425	-0.494	-1.291	0.001
288	B	297	VAL	0	-0.095	-0.038	3.677	-0.480	-0.086	0.002	-0.100	-0.296	-0.001
289	B	298	ARG	0	-0.048	-0.018	4.805	-1.033	-0.895	0.000	-0.007	-0.132	0.000
290	B	303	HOH	0	-0.043	-0.066	31.871	0.001	0.001	0.000	0.000	0.000	0.000
291	B	306	HOH	0	-0.044	-0.052	14.173	0.028	0.028	0.000	0.000	0.000	0.000
292	B	307	HOH	0	-0.037	-0.043	9.146	0.003	0.003	0.000	0.000	0.000	0.000
293	B	308	HOH	0	0.048	0.043	36.259	0.003	0.003	0.000	0.000	0.000	0.000
294	B	309	HOH	0	-0.052	-0.040	32.394	0.000	0.000	0.000	0.000	0.000	0.000
295	B	310	HOH	0	-0.069	-0.067	26.217	0.005	0.005	0.000	0.000	0.000	0.000
296	B	311	HOH	0	-0.004	0.004	29.306	0.005	0.005	0.000	0.000	0.000	0.000
297	B	313	HOH	0	-0.033	-0.028	27.097	-0.003	-0.003	0.000	0.000	0.000	0.000
298	B	314	HOH	0	-0.026	-0.016	6.558	0.127	0.127	0.000	0.000	0.000	0.000
299	B	315	HOH	0	-0.046	-0.033	18.517	0.008	0.008	0.000	0.000	0.000	0.000
300	B	317	HOH	0	-0.025	-0.028	33.187	-0.002	-0.002	0.000	0.000	0.000	0.000
301	B	319	HOH	0	0.001	-0.009	24.830	0.003	0.003	0.000	0.000	0.000	0.000
302	B	320	HOH	0	-0.084	-0.077	31.034	0.002	0.002	0.000	0.000	0.000	0.000
303	B	322	HOH	0	0.005	-0.016	23.694	0.005	0.005	0.000	0.000	0.000	0.000
304	B	323	HOH	0	-0.010	-0.024	30.888	0.003	0.003	0.000	0.000	0.000	0.000
305	B	325	HOH	0	0.018	0.017	21.229	-0.005	-0.005	0.000	0.000	0.000	0.000
306	B	326	HOH	0	-0.014	-0.020	23.094	0.004	0.004	0.000	0.000	0.000	0.000
307	B	327	HOH	0	-0.056	-0.035	11.469	0.027	0.027	0.000	0.000	0.000	0.000
308	B	328	HOH	0	-0.036	-0.029	10.119	-0.001	-0.001	0.000	0.000	0.000	0.000
309	B	331	HOH	0	-0.040	-0.030	25.809	-0.005	-0.005	0.000	0.000	0.000	0.000
310	B	332	HOH	0	-0.029	-0.021	37.393	0.000	0.000	0.000	0.000	0.000	0.000
311	B	333	HOH	0	-0.025	-0.020	12.341	-0.022	-0.022	0.000	0.000	0.000	0.000
312	B	334	HOH	0	0.010	-0.001	33.373	0.001	0.001	0.000	0.000	0.000	0.000
313	B	335	HOH	0	0.000	-0.024	6.536	-0.128	-0.128	0.000	0.000	0.000	0.000
314	B	336	HOH	0	0.039	0.040	33.408	0.000	0.000	0.000	0.000	0.000	0.000
315	B	337	HOH	0	0.012	0.015	17.501	-0.014	-0.014	0.000	0.000	0.000	0.000
316	B	338	HOH	0	-0.017	-0.027	38.579	0.001	0.001	0.000	0.000	0.000	0.000
317	B	339	HOH	0	-0.011	-0.024	23.222	-0.007	-0.007	0.000	0.000	0.000	0.000
318	B	344	HOH	0	0.026	0.012	25.821	-0.004	-0.004	0.000	0.000	0.000	0.000
319	B	346	HOH	0	0.002	-0.006	21.806	0.008	0.008	0.000	0.000	0.000	0.000
320	B	347	HOH	0	0.007	-0.001	33.374	-0.001	-0.001	0.000	0.000	0.000	0.000
321	B	348	HOH	0	-0.024	-0.003	25.997	-0.002	-0.002	0.000	0.000	0.000	0.000
322	B	351	HOH	0	-0.075	-0.071	32.335	-0.001	-0.001	0.000	0.000	0.000	0.000
323	B	352	HOH	0	0.003	0.009	31.414	0.001	0.001	0.000	0.000	0.000	0.000
324	B	353	HOH	0	0.020	0.010	24.327	0.004	0.004	0.000	0.000	0.000	0.000
325	B	355	HOH	0	0.028	0.016	37.552	0.000	0.000	0.000	0.000	0.000	0.000
326	B	358	HOH	0	-0.011	-0.008	39.587	-0.001	-0.001	0.000	0.000	0.000	0.000
327	B	359	HOH	0	0.022	0.011	28.383	-0.001	-0.001	0.000	0.000	0.000	0.000
328	B	360	HOH	0	0.032	0.013	49.771	0.000	0.000	0.000	0.000	0.000	0.000
329	B	365	HOH	0	-0.010	0.000	24.215	0.006	0.006	0.000	0.000	0.000	0.000
330	B	366	HOH	0	-0.012	-0.008	23.550	0.006	0.006	0.000	0.000	0.000	0.000
331	B	370	HOH	0	0.019	0.016	28.032	-0.004	-0.004	0.000	0.000	0.000	0.000
332	B	372	HOH	0	0.015	0.005	30.246	-0.004	-0.004	0.000	0.000	0.000	0.000
333	B	373	HOH	0	-0.005	-0.002	30.201	0.001	0.001	0.000	0.000	0.000	0.000

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