FMO DATABASE

FMODB ID: Q828Y

Calculation Name: 7KPH-A-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7KPH

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-01-18

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	336
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4437430.35202
FMO2-HF: Nuclear repulsion	4313083.562185
FMO2-HF: Total energy	-124346.789835
FMO2-MP2: Total energy	-124696.685802

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

Summations of interaction energy for fragment #1(A:1:SER )

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-6.756	-2.609	0.371	-2.258	-2.261	-0.004

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.001

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	PHE	0	0.001	-0.009	3.765	-2.802	-0.717	-0.018	-1.157	-0.910	0.006
4	A	4	ARG	1	0.951	0.962	6.467	1.574	1.574	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.898	0.949	9.783	0.525	0.525	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.024	-0.003	8.572	0.093	0.093	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.004	0.010	13.485	0.062	0.062	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.025	-0.021	15.631	-0.100	-0.100	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.012	-0.005	16.248	0.040	0.040	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.024	-0.018	18.796	0.019	0.019	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.017	0.023	22.284	0.036	0.036	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.797	0.886	23.067	0.376	0.376	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.062	0.037	25.139	0.026	0.026	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.805	-0.872	24.110	-0.317	-0.317	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.069	-0.023	28.312	0.021	0.021	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.026	-0.016	30.120	0.016	0.016	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.050	0.018	30.322	0.005	0.005	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.008	-0.005	33.205	0.007	0.007	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.009	0.007	36.854	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.012	-0.014	39.130	0.005	0.005	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.017	-0.007	41.945	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.054	-0.013	44.967	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.011	-0.002	47.960	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.004	-0.010	48.989	0.001	0.001	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.048	-0.001	43.794	0.000	0.000	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.010	0.004	40.453	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.050	-0.012	38.543	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.038	-0.029	34.710	0.000	0.000	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.031	0.013	36.728	0.004	0.004	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.005	-0.004	31.155	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.020	-0.016	35.012	0.007	0.007	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.007	-0.005	31.950	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.783	-0.886	35.997	-0.154	-0.154	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.859	-0.907	38.552	-0.117	-0.117	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.001	0.002	40.118	0.008	0.008	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.001	-0.005	38.677	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.008	0.010	36.808	0.009	0.009	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.005	-0.005	37.728	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.040	0.020	37.668	0.004	0.004	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.861	0.907	40.298	0.110	0.110	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.050	-0.049	39.520	0.008	0.008	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.027	0.012	42.866	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.055	-0.035	44.481	0.004	0.004	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.089	-0.027	46.685	0.006	0.006	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.007	-0.017	47.603	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.039	-0.011	47.184	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.962	-0.976	48.254	-0.063	-0.063	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.785	-0.872	50.059	-0.075	-0.075	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.002	0.003	43.325	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.003	0.022	47.592	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.080	-0.058	49.792	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.017	0.040	47.693	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.019	-0.016	50.993	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.041	-0.030	45.401	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.828	-0.904	50.684	-0.083	-0.083	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.862	-0.919	53.211	-0.064	-0.064	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.083	-0.051	50.949	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.032	-0.023	49.526	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.020	0.025	52.760	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.851	0.930	55.891	0.064	0.064	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.880	0.967	50.765	0.082	0.082	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.021	0.007	53.839	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.049	0.026	50.943	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.051	0.046	50.558	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.024	-0.008	51.823	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.022	0.016	46.286	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.038	-0.017	46.715	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.024	0.004	41.317	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.051	-0.029	41.252	0.007	0.007	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.062	0.031	37.970	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.020	0.008	37.327	0.003	0.003	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.011	-0.009	37.997	0.002	0.002	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.023	0.001	41.149	0.007	0.007	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.006	-0.007	42.597	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.019	0.021	40.195	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.907	0.956	44.842	0.089	0.089	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.029	0.019	45.999	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.054	-0.041	48.292	0.005	0.005	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.019	-0.013	49.097	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.038	-0.018	47.610	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.011	0.009	46.863	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.009	0.021	46.075	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.018	0.022	41.120	0.005	0.005	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.049	-0.023	41.671	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.021	-0.006	40.686	0.007	0.007	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.011	0.019	38.119	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.022	-0.012	41.516	0.007	0.007	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.885	0.942	41.427	0.113	0.113	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.006	-0.014	42.834	0.008	0.008	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.839	0.918	43.473	0.104	0.104	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.011	-0.009	42.165	0.005	0.005	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.878	-0.939	45.420	-0.099	-0.099	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.042	-0.018	41.913	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.017	-0.004	40.071	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.017	-0.013	34.029	0.004	0.004	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.008	0.006	36.612	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.908	0.958	31.576	0.190	0.190	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.027	0.031	31.431	-0.017	-0.017	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.020	0.008	28.004	0.002	0.002	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.891	0.914	27.802	0.258	0.258	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.070	-0.052	28.527	-0.025	-0.025	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.956	0.973	27.334	0.271	0.271	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.012	0.012	30.442	-0.014	-0.014	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.002	-0.006	27.488	0.005	0.005	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.838	0.900	30.771	0.156	0.156	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.041	-0.014	25.967	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	GLN	0	-0.002	-0.014	27.486	0.025	0.025	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.012	0.002	26.938	-0.020	-0.020	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.064	0.021	24.108	0.003	0.003	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.009	0.005	22.234	-0.032	-0.032	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.031	-0.039	18.086	0.030	0.030	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.018	0.000	21.126	0.010	0.010	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.020	0.018	19.341	-0.035	-0.035	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.007	0.007	21.588	0.037	0.037	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.004	0.011	23.846	-0.023	-0.023	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.052	0.047	25.838	0.027	0.027	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.040	0.002	28.088	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.041	0.020	30.322	0.013	0.013	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.001	0.000	34.294	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.039	0.022	35.127	0.004	0.004	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.072	-0.022	32.548	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.001	-0.027	27.327	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.071	-0.038	27.829	0.006	0.006	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.029	0.004	23.748	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.030	-0.012	19.358	0.014	0.014	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.004	0.003	19.525	-0.029	-0.029	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.026	0.018	16.660	0.030	0.030	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.021	0.004	19.419	0.029	0.029	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.035	0.016	21.209	-0.035	-0.035	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.013	0.028	22.989	0.029	0.029	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.724	0.816	22.925	0.237	0.237	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.038	0.011	26.557	0.009	0.009	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.047	0.004	29.610	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.012	-0.013	31.057	0.009	0.009	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.024	-0.011	30.923	0.002	0.002	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.011	-0.007	26.653	-0.014	-0.014	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.871	0.926	24.951	0.230	0.230	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.022	0.008	25.136	-0.027	-0.027	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.031	-0.022	26.307	0.016	0.016	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.027	-0.020	28.035	-0.014	-0.014	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.072	0.053	31.397	0.012	0.012	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.039	0.011	34.412	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.043	0.020	36.864	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.019	-0.018	32.243	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.025	0.002	33.677	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.059	0.016	35.286	0.004	0.004	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.054	-0.022	29.829	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.004	-0.012	28.368	0.005	0.005	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.020	-0.021	26.016	-0.020	-0.020	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.041	-0.038	21.698	0.021	0.021	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.022	-0.006	20.903	-0.074	-0.074	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.046	-0.014	20.032	0.042	0.042	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.920	-0.954	19.879	-0.431	-0.431	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.039	0.002	18.469	0.028	0.028	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.821	-0.889	21.078	-0.291	-0.291	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.037	-0.011	24.141	0.033	0.033	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.005	-0.001	24.444	-0.030	-0.030	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.013	-0.006	25.248	0.038	0.038	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.058	0.021	26.364	-0.023	-0.023	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.013	0.006	26.610	0.008	0.008	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.025	0.016	28.433	0.013	0.013	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.030	0.038	30.309	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.025	0.014	31.549	0.002	0.002	0.000	0.000	0.000	0.000
164	A	164	HIS	0	0.011	0.011	33.328	0.014	0.014	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.014	0.009	35.877	0.009	0.009	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.852	-0.912	33.952	-0.155	-0.155	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.030	-0.007	35.801	0.010	0.010	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.025	0.000	37.235	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.049	-0.031	35.520	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.021	0.021	33.872	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.032	0.004	30.320	-0.011	-0.011	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.024	-0.028	30.135	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.032	0.011	32.137	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.024	-0.001	33.772	0.002	0.002	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.026	-0.002	34.549	0.004	0.004	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.734	-0.846	32.963	-0.177	-0.177	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.011	-0.020	31.771	0.008	0.008	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.975	-0.971	35.252	-0.139	-0.139	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.019	0.006	37.542	0.010	0.010	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.027	-0.023	37.947	0.014	0.014	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.038	0.002	36.734	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.064	-0.017	30.824	0.003	0.003	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.042	0.011	34.760	0.003	0.003	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.024	-0.008	36.445	0.002	0.002	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.041	-0.003	34.798	0.007	0.007	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.058	0.024	39.635	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.713	-0.788	41.441	-0.112	-0.112	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.886	0.950	42.695	0.081	0.081	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.009	-0.006	43.925	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.007	-0.018	44.436	0.007	0.007	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.015	-0.002	44.074	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.002	0.005	40.753	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.007	0.004	39.399	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.020	0.020	34.496	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.012	0.005	36.132	0.007	0.007	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.015	-0.004	32.504	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.821	-0.889	28.025	-0.189	-0.189	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.042	-0.009	28.551	0.006	0.006	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.014	-0.010	22.946	-0.015	-0.015	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.016	-0.003	22.169	0.012	0.012	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.018	-0.019	21.650	-0.027	-0.027	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.016	-0.001	20.367	-0.010	-0.010	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.017	0.006	18.077	-0.030	-0.030	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.017	0.013	16.750	-0.047	-0.047	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.002	-0.002	16.554	-0.013	-0.013	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.018	0.020	14.784	-0.009	-0.009	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.003	-0.004	12.045	-0.047	-0.047	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.014	0.007	11.825	-0.034	-0.034	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.012	-0.033	12.373	0.038	0.038	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.024	0.013	8.410	0.002	0.002	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.001	-0.004	7.450	-0.172	-0.172	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.036	-0.008	8.012	0.169	0.169	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.054	-0.020	5.284	0.229	0.229	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.046	-0.039	2.952	-3.504	-1.481	0.390	-1.091	-1.323	-0.010
215	A	215	GLY	0	-0.020	-0.001	4.641	0.665	0.704	-0.001	-0.010	-0.028	0.000
216	A	216	ASP	-1	-0.826	-0.894	7.115	0.435	0.435	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.984	0.961	9.363	-0.477	-0.477	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.069	-0.040	12.492	-0.045	-0.045	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.008	0.006	12.249	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.010	0.010	14.170	-0.028	-0.028	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.010	0.010	17.771	0.026	0.026	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.920	0.951	21.512	-0.135	-0.135	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.031	-0.009	24.184	0.001	0.001	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.046	-0.009	24.463	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.045	-0.037	26.184	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.008	-0.005	28.724	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.083	0.038	27.317	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.012	-0.010	30.113	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.833	-0.893	31.205	-0.029	-0.029	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.035	0.017	24.707	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.023	-0.002	29.405	-0.009	-0.009	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.023	0.004	31.104	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.032	-0.014	28.623	0.003	0.003	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.011	-0.001	28.376	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.021	0.008	29.414	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.907	0.972	32.411	0.037	0.037	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.020	-0.020	28.133	0.006	0.006	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.044	-0.010	29.132	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.034	0.018	21.959	-0.011	-0.011	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.835	-0.897	25.966	-0.193	-0.193	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.041	-0.011	27.812	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.006	0.002	23.591	-0.011	-0.011	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.028	-0.014	27.481	0.015	0.015	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.003	-0.030	27.313	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.860	-0.922	27.298	-0.151	-0.151	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.012	0.013	23.760	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.032	-0.018	22.767	-0.018	-0.018	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.836	-0.909	22.841	-0.146	-0.146	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.039	-0.011	20.115	-0.019	-0.019	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.023	-0.002	17.518	-0.045	-0.045	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.030	0.028	18.340	0.001	0.001	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.020	-0.022	16.677	0.017	0.017	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.025	0.017	11.905	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.050	-0.027	14.708	0.038	0.038	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.025	-0.019	17.355	0.039	0.039	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.056	-0.025	9.821	-0.024	-0.024	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.026	-0.031	11.373	0.066	0.066	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.006	0.013	13.874	0.064	0.064	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.024	0.003	14.832	0.028	0.028	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.054	0.055	18.216	-0.043	-0.043	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.066	0.027	20.162	0.003	0.003	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.013	-0.015	21.428	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.795	-0.885	21.255	0.000	0.000	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.028	0.005	14.866	0.022	0.022	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.058	-0.029	19.991	-0.007	-0.007	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.023	0.020	23.014	0.003	0.003	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.005	-0.008	19.069	0.020	0.020	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.007	-0.003	20.191	0.006	0.006	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.861	0.935	21.552	0.028	0.028	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.855	-0.935	23.256	0.017	0.017	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.020	-0.002	17.861	0.008	0.008	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.044	-0.016	22.419	0.000	0.000	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.087	-0.042	25.271	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.085	-0.052	24.971	0.008	0.008	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.025	0.028	24.043	0.009	0.009	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.013	-0.014	16.757	0.005	0.005	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.097	-0.052	20.433	0.030	0.030	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.021	0.014	21.622	0.018	0.018	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.881	0.965	16.687	-0.128	-0.128	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.022	0.003	13.140	-0.022	-0.022	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.037	-0.007	11.949	0.076	0.076	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.023	-0.016	6.738	-0.120	-0.120	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.036	-0.011	9.688	-0.103	-0.103	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.026	-0.010	11.968	0.020	0.020	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.017	-0.009	14.985	0.048	0.048	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.053	-0.017	17.884	0.023	0.023	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.004	-0.022	17.422	-0.028	-0.028	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.804	-0.868	14.677	-0.414	-0.414	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.730	-0.826	17.338	-0.287	-0.287	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.781	-0.871	17.920	-0.324	-0.324	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.039	-0.011	11.901	-0.082	-0.082	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.026	0.016	15.672	0.045	0.045	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.035	-0.009	15.155	-0.087	-0.087	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.045	0.016	14.714	-0.059	-0.059	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.762	-0.808	13.826	-0.737	-0.737	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.020	0.009	9.725	-0.206	-0.206	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.045	0.024	9.862	-0.216	-0.216	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.896	0.961	10.982	0.714	0.714	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.012	-0.012	6.920	-0.410	-0.410	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.069	-0.037	6.121	-0.732	-0.732	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.066	-0.054	6.952	0.078	0.078	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.007	0.020	8.576	0.113	0.113	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.034	-0.013	9.164	0.211	0.211	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.037	-0.018	12.682	-0.046	-0.046	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.064	-0.042	14.496	0.049	0.049	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.789	-0.869	18.337	-0.364	-0.364	0.000	0.000	0.000	0.000
307	A	430	HOH	0	-0.006	-0.026	29.005	0.001	0.001	0.000	0.000	0.000	0.000
308	A	436	HOH	0	-0.032	-0.024	39.838	0.002	0.002	0.000	0.000	0.000	0.000
309	A	438	HOH	0	0.011	0.003	46.959	0.000	0.000	0.000	0.000	0.000	0.000
310	A	451	HOH	0	0.027	0.014	23.303	0.006	0.006	0.000	0.000	0.000	0.000
311	A	461	HOH	0	-0.020	-0.026	16.665	0.003	0.003	0.000	0.000	0.000	0.000
312	A	466	HOH	0	-0.002	-0.009	38.663	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	476	HOH	0	-0.007	-0.026	55.379	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	487	HOH	0	-0.038	-0.030	51.618	0.000	0.000	0.000	0.000	0.000	0.000
315	A	489	HOH	0	-0.038	-0.042	23.972	0.008	0.008	0.000	0.000	0.000	0.000
316	A	490	HOH	0	-0.056	-0.050	29.130	0.000	0.000	0.000	0.000	0.000	0.000
317	A	494	HOH	0	-0.036	-0.033	53.657	0.000	0.000	0.000	0.000	0.000	0.000
318	A	504	HOH	0	-0.063	-0.049	21.078	0.004	0.004	0.000	0.000	0.000	0.000
319	A	505	HOH	0	-0.012	-0.015	35.437	0.001	0.001	0.000	0.000	0.000	0.000
320	A	515	HOH	0	-0.044	-0.043	40.910	0.001	0.001	0.000	0.000	0.000	0.000
321	A	524	HOH	0	-0.022	-0.042	16.200	-0.020	-0.020	0.000	0.000	0.000	0.000
322	A	533	HOH	0	-0.045	-0.048	16.344	-0.021	-0.021	0.000	0.000	0.000	0.000
323	A	535	HOH	0	-0.063	-0.045	23.495	0.003	0.003	0.000	0.000	0.000	0.000
324	A	542	HOH	0	-0.047	-0.028	33.728	0.004	0.004	0.000	0.000	0.000	0.000
325	A	544	HOH	0	-0.012	-0.020	33.450	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	548	HOH	0	-0.019	-0.028	31.765	0.006	0.006	0.000	0.000	0.000	0.000
327	A	554	HOH	0	0.003	-0.007	25.575	-0.010	-0.010	0.000	0.000	0.000	0.000
328	A	561	HOH	0	-0.007	-0.037	43.245	0.001	0.001	0.000	0.000	0.000	0.000
329	A	570	HOH	0	0.012	0.008	41.693	0.000	0.000	0.000	0.000	0.000	0.000
330	A	575	HOH	0	-0.014	-0.027	24.915	-0.006	-0.006	0.000	0.000	0.000	0.000
331	A	583	HOH	0	0.000	-0.010	41.361	-0.003	-0.003	0.000	0.000	0.000	0.000
332	A	584	HOH	0	0.031	0.014	53.624	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	597	HOH	0	0.033	0.019	24.760	-0.004	-0.004	0.000	0.000	0.000	0.000
334	A	598	HOH	0	0.003	-0.008	22.222	-0.004	-0.004	0.000	0.000	0.000	0.000
335	A	637	HOH	0	-0.004	-0.012	17.512	0.020	0.020	0.000	0.000	0.000	0.000
336	A	695	HOH	0	-0.032	-0.026	53.906	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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