FMO DATABASE

FMODB ID: 8J3GY

Calculation Name: 7CAM-A-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7CAM

Chain ID: A

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	335
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4234905.123456
FMO2-HF: Nuclear repulsion	4113092.900044
FMO2-HF: Total energy	-121812.223412
FMO2-MP2: Total energy	-122154.140337

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:4:ARG )

Summations of interaction energy for fragment #1(A:4:ARG )

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.
-107.955	-104.302	0.079	-1.33	-2.4	0.002

Interaction energy analysis for fragmet #1(A:4:ARG )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.017 / q_NPA : 1.003

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	6	MET	0	-0.020	-0.003	3.500	-3.666	-0.894	0.011	-1.296	-1.487	0.004
4	A	7	ALA	0	-0.010	0.009	5.573	3.161	3.161	0.000	0.000	0.000	0.000
5	A	8	PHE	0	0.018	0.009	8.847	-0.529	-0.529	0.000	0.000	0.000	0.000
6	A	9	PRO	0	-0.009	-0.019	11.966	-0.185	-0.185	0.000	0.000	0.000	0.000
7	A	10	SER	0	0.078	0.030	13.914	0.776	0.776	0.000	0.000	0.000	0.000
8	A	11	GLY	0	0.044	0.038	15.882	0.811	0.811	0.000	0.000	0.000	0.000
9	A	12	LYS	1	0.799	0.889	19.115	13.847	13.847	0.000	0.000	0.000	0.000
10	A	13	VAL	0	0.022	0.014	18.921	0.639	0.639	0.000	0.000	0.000	0.000
11	A	14	GLU	-1	-0.765	-0.875	17.488	-15.864	-15.864	0.000	0.000	0.000	0.000
12	A	15	GLY	0	-0.074	-0.021	21.192	0.470	0.470	0.000	0.000	0.000	0.000
13	A	16	CYS	0	-0.032	-0.017	23.935	0.615	0.615	0.000	0.000	0.000	0.000
14	A	17	MET	0	-0.036	-0.005	21.970	0.264	0.264	0.000	0.000	0.000	0.000
15	A	18	VAL	0	-0.025	-0.012	25.338	0.198	0.198	0.000	0.000	0.000	0.000
16	A	19	GLN	0	0.022	0.010	28.480	-0.280	-0.280	0.000	0.000	0.000	0.000
17	A	20	VAL	0	0.005	-0.003	30.386	0.352	0.352	0.000	0.000	0.000	0.000
18	A	21	THR	0	-0.009	-0.019	32.917	-0.181	-0.181	0.000	0.000	0.000	0.000
19	A	22	CYS	0	-0.016	0.002	35.521	0.317	0.317	0.000	0.000	0.000	0.000
20	A	23	GLY	0	-0.002	0.008	38.093	-0.055	-0.055	0.000	0.000	0.000	0.000
21	A	24	THR	0	-0.004	-0.014	37.581	0.028	0.028	0.000	0.000	0.000	0.000
22	A	25	THR	0	-0.046	-0.005	33.748	-0.237	-0.237	0.000	0.000	0.000	0.000
23	A	26	THR	0	0.017	0.006	30.717	0.276	0.276	0.000	0.000	0.000	0.000
24	A	27	LEU	0	-0.020	0.012	28.451	-0.284	-0.284	0.000	0.000	0.000	0.000
25	A	28	ASN	0	-0.028	-0.030	24.552	0.119	0.119	0.000	0.000	0.000	0.000
26	A	29	GLY	0	0.027	0.004	27.221	0.255	0.255	0.000	0.000	0.000	0.000
27	A	30	LEU	0	-0.010	-0.005	23.896	-0.260	-0.260	0.000	0.000	0.000	0.000
28	A	31	TRP	0	-0.032	-0.013	27.386	0.308	0.308	0.000	0.000	0.000	0.000
29	A	32	LEU	0	0.002	-0.003	26.387	-0.273	-0.273	0.000	0.000	0.000	0.000
30	A	33	ASP	-1	-0.816	-0.866	30.528	-9.019	-9.019	0.000	0.000	0.000	0.000
31	A	34	ASP	-1	-0.831	-0.888	33.951	-7.683	-7.683	0.000	0.000	0.000	0.000
32	A	35	VAL	0	0.029	0.023	33.948	0.210	0.210	0.000	0.000	0.000	0.000
33	A	36	VAL	0	-0.011	-0.013	31.000	-0.311	-0.311	0.000	0.000	0.000	0.000
34	A	37	TYR	0	-0.005	0.007	29.028	0.318	0.318	0.000	0.000	0.000	0.000
35	A	38	CYS	0	0.066	0.032	29.333	-0.342	-0.342	0.000	0.000	0.000	0.000
36	A	39	PRO	0	0.025	0.026	28.008	0.264	0.264	0.000	0.000	0.000	0.000
37	A	40	ARG	1	0.832	0.900	30.768	8.556	8.556	0.000	0.000	0.000	0.000
38	A	41	HIS	1	0.848	0.924	29.375	10.148	10.148	0.000	0.000	0.000	0.000
39	A	42	VAL	0	0.037	0.015	33.328	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	43	ILE	0	-0.060	-0.030	34.847	0.158	0.158	0.000	0.000	0.000	0.000
41	A	44	CYS	0	-0.033	-0.012	37.167	0.285	0.285	0.000	0.000	0.000	0.000
42	A	45	THR	0	-0.016	-0.052	37.897	-0.155	-0.155	0.000	0.000	0.000	0.000
43	A	46	SER	0	-0.004	-0.016	39.285	-0.087	-0.087	0.000	0.000	0.000	0.000
44	A	47	GLU	-1	-0.944	-0.961	40.244	-6.855	-6.855	0.000	0.000	0.000	0.000
45	A	48	ASP	-1	-0.776	-0.835	40.823	-7.315	-7.315	0.000	0.000	0.000	0.000
46	A	49	MET	0	-0.044	-0.022	33.417	0.011	0.011	0.000	0.000	0.000	0.000
47	A	50	LEU	0	0.072	0.037	38.463	-0.187	-0.187	0.000	0.000	0.000	0.000
48	A	51	ASN	0	-0.058	-0.039	41.011	-0.112	-0.112	0.000	0.000	0.000	0.000
49	A	52	PRO	0	0.008	0.050	38.754	0.163	0.163	0.000	0.000	0.000	0.000
50	A	53	ASN	0	0.024	0.001	42.033	0.029	0.029	0.000	0.000	0.000	0.000
51	A	54	TYR	0	0.013	-0.041	36.078	0.026	0.026	0.000	0.000	0.000	0.000
52	A	55	GLU	-1	-0.841	-0.892	41.734	-6.857	-6.857	0.000	0.000	0.000	0.000
53	A	56	ASP	-1	-0.803	-0.893	44.276	-6.439	-6.439	0.000	0.000	0.000	0.000
54	A	57	LEU	0	-0.017	-0.014	41.843	0.046	0.046	0.000	0.000	0.000	0.000
55	A	58	LEU	0	-0.048	-0.032	40.099	-0.047	-0.047	0.000	0.000	0.000	0.000
56	A	59	ILE	0	-0.037	-0.006	43.701	0.037	0.037	0.000	0.000	0.000	0.000
57	A	60	ARG	1	0.836	0.916	46.813	6.704	6.704	0.000	0.000	0.000	0.000
58	A	61	LYS	1	0.854	0.942	41.549	7.492	7.492	0.000	0.000	0.000	0.000
59	A	62	SER	0	0.026	0.004	45.695	0.023	0.023	0.000	0.000	0.000	0.000
60	A	63	ASN	0	0.017	-0.003	42.778	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	64	HIS	0	0.037	0.029	42.551	-0.183	-0.183	0.000	0.000	0.000	0.000
62	A	65	ASN	0	-0.042	-0.016	42.811	0.091	0.091	0.000	0.000	0.000	0.000
63	A	66	PHE	0	0.031	0.022	37.544	-0.155	-0.155	0.000	0.000	0.000	0.000
64	A	67	LEU	0	-0.023	-0.006	37.558	0.124	0.124	0.000	0.000	0.000	0.000
65	A	68	VAL	0	0.051	0.026	33.346	-0.262	-0.262	0.000	0.000	0.000	0.000
66	A	69	GLN	0	-0.053	-0.027	33.233	0.158	0.158	0.000	0.000	0.000	0.000
67	A	70	ALA	0	0.036	0.025	30.635	-0.374	-0.374	0.000	0.000	0.000	0.000
68	A	71	GLY	0	0.011	0.006	30.284	0.029	0.029	0.000	0.000	0.000	0.000
69	A	72	ASN	0	-0.010	-0.012	30.935	0.109	0.109	0.000	0.000	0.000	0.000
70	A	73	VAL	0	0.009	0.009	34.422	0.266	0.266	0.000	0.000	0.000	0.000
71	A	74	GLN	0	-0.002	-0.003	35.261	-0.069	-0.069	0.000	0.000	0.000	0.000
72	A	75	LEU	0	-0.004	0.002	33.621	0.174	0.174	0.000	0.000	0.000	0.000
73	A	76	ARG	1	0.911	0.945	37.860	7.049	7.049	0.000	0.000	0.000	0.000
74	A	77	VAL	0	0.002	-0.007	38.174	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	78	ILE	0	-0.082	-0.046	40.760	0.212	0.212	0.000	0.000	0.000	0.000
76	A	79	GLY	0	0.035	0.009	42.144	0.153	0.153	0.000	0.000	0.000	0.000
77	A	80	HIS	0	-0.022	-0.002	39.934	-0.274	-0.274	0.000	0.000	0.000	0.000
78	A	81	SER	0	0.005	0.012	39.247	0.162	0.162	0.000	0.000	0.000	0.000
79	A	82	MET	0	0.004	0.005	37.422	-0.218	-0.218	0.000	0.000	0.000	0.000
80	A	83	GLN	0	0.011	0.019	34.370	0.032	0.032	0.000	0.000	0.000	0.000
81	A	84	ASN	0	-0.017	0.006	34.300	0.335	0.335	0.000	0.000	0.000	0.000
82	A	85	CYS	0	-0.004	-0.018	32.177	0.177	0.177	0.000	0.000	0.000	0.000
83	A	86	VAL	0	-0.012	0.011	30.705	-0.171	-0.171	0.000	0.000	0.000	0.000
84	A	87	LEU	0	-0.046	-0.039	32.534	0.340	0.340	0.000	0.000	0.000	0.000
85	A	88	LYS	1	0.858	0.926	33.709	8.358	8.358	0.000	0.000	0.000	0.000
86	A	89	LEU	0	-0.004	-0.012	35.155	0.311	0.311	0.000	0.000	0.000	0.000
87	A	90	LYS	1	0.839	0.911	36.425	7.378	7.378	0.000	0.000	0.000	0.000
88	A	91	VAL	0	-0.009	-0.002	35.564	0.090	0.090	0.000	0.000	0.000	0.000
89	A	92	ASP	-1	-0.797	-0.884	38.827	-7.591	-7.591	0.000	0.000	0.000	0.000
90	A	93	THR	0	-0.045	-0.016	36.693	0.124	0.124	0.000	0.000	0.000	0.000
91	A	94	ALA	0	0.007	-0.004	35.951	-0.187	-0.187	0.000	0.000	0.000	0.000
92	A	95	ASN	0	-0.009	-0.005	28.356	0.087	0.087	0.000	0.000	0.000	0.000
93	A	96	PRO	0	0.024	0.007	31.970	-0.036	-0.036	0.000	0.000	0.000	0.000
94	A	97	LYS	1	0.859	0.932	26.540	11.018	11.018	0.000	0.000	0.000	0.000
95	A	98	THR	0	0.020	-0.009	27.003	-0.514	-0.514	0.000	0.000	0.000	0.000
96	A	99	PRO	0	-0.033	0.001	24.130	0.116	0.116	0.000	0.000	0.000	0.000
97	A	100	LYS	1	0.908	0.932	26.307	10.867	10.867	0.000	0.000	0.000	0.000
98	A	101	TYR	0	-0.012	-0.003	25.146	-0.472	-0.472	0.000	0.000	0.000	0.000
99	A	102	LYS	1	0.890	0.941	25.322	11.032	11.032	0.000	0.000	0.000	0.000
100	A	103	PHE	0	0.007	-0.001	25.387	-0.399	-0.399	0.000	0.000	0.000	0.000
101	A	104	VAL	0	0.012	0.000	22.895	0.259	0.259	0.000	0.000	0.000	0.000
102	A	105	ARG	1	0.826	0.899	24.768	10.266	10.266	0.000	0.000	0.000	0.000
103	A	106	ILE	0	-0.028	-0.011	19.309	0.043	0.043	0.000	0.000	0.000	0.000
104	A	107	GLN	0	0.035	0.001	21.240	0.669	0.669	0.000	0.000	0.000	0.000
105	A	108	PRO	0	0.027	-0.013	20.114	-0.652	-0.652	0.000	0.000	0.000	0.000
106	A	109	GLY	0	0.012	0.006	16.701	0.158	0.158	0.000	0.000	0.000	0.000
107	A	110	GLN	0	-0.051	-0.009	15.696	-0.374	-0.374	0.000	0.000	0.000	0.000
108	A	111	THR	0	-0.046	-0.052	11.181	0.228	0.228	0.000	0.000	0.000	0.000
109	A	112	PHE	0	-0.015	0.010	13.629	0.850	0.850	0.000	0.000	0.000	0.000
110	A	113	SER	0	-0.015	-0.011	11.623	-1.586	-1.586	0.000	0.000	0.000	0.000
111	A	114	VAL	0	0.023	0.008	13.304	1.504	1.504	0.000	0.000	0.000	0.000
112	A	115	LEU	0	-0.011	0.011	14.368	-1.170	-1.170	0.000	0.000	0.000	0.000
113	A	116	ALA	0	0.014	0.018	16.238	1.088	1.088	0.000	0.000	0.000	0.000
114	A	117	CYS	0	-0.035	0.003	18.172	-0.407	-0.407	0.000	0.000	0.000	0.000
115	A	118	TYR	0	0.005	-0.010	19.596	0.391	0.391	0.000	0.000	0.000	0.000
116	A	119	ASN	0	-0.023	-0.012	23.856	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	120	GLY	0	0.036	0.021	25.943	0.368	0.368	0.000	0.000	0.000	0.000
118	A	121	SER	0	-0.014	0.008	22.905	0.017	0.017	0.000	0.000	0.000	0.000
119	A	122	PRO	0	0.001	-0.042	19.370	-0.210	-0.210	0.000	0.000	0.000	0.000
120	A	123	SER	0	-0.035	-0.007	17.350	0.099	0.099	0.000	0.000	0.000	0.000
121	A	124	GLY	0	0.014	0.003	13.960	-0.695	-0.695	0.000	0.000	0.000	0.000
122	A	125	VAL	0	-0.039	-0.015	10.672	0.934	0.934	0.000	0.000	0.000	0.000
123	A	126	TYR	0	0.002	0.002	9.427	-2.401	-2.401	0.000	0.000	0.000	0.000
124	A	127	GLN	0	0.079	0.038	7.718	1.816	1.816	0.000	0.000	0.000	0.000
125	A	128	CYS	0	-0.052	-0.014	9.641	-0.539	-0.539	0.000	0.000	0.000	0.000
126	A	129	ALA	0	0.080	0.037	12.285	-0.045	-0.045	0.000	0.000	0.000	0.000
127	A	130	MET	0	-0.011	0.024	14.068	0.340	0.340	0.000	0.000	0.000	0.000
128	A	131	ARG	1	0.735	0.845	14.196	16.652	16.652	0.000	0.000	0.000	0.000
129	A	132	PRO	0	0.064	0.036	18.663	0.496	0.496	0.000	0.000	0.000	0.000
130	A	133	ASN	0	-0.032	0.010	21.766	0.228	0.228	0.000	0.000	0.000	0.000
131	A	134	PHE	0	-0.006	-0.014	22.449	0.452	0.452	0.000	0.000	0.000	0.000
132	A	135	THR	0	-0.057	-0.026	21.563	-0.085	-0.085	0.000	0.000	0.000	0.000
133	A	136	ILE	0	0.018	-0.001	16.794	-0.423	-0.423	0.000	0.000	0.000	0.000
134	A	137	LYS	1	0.916	0.950	14.284	18.364	18.364	0.000	0.000	0.000	0.000
135	A	138	GLY	0	0.014	0.016	15.042	-0.923	-0.923	0.000	0.000	0.000	0.000
136	A	139	SER	0	-0.034	-0.040	15.673	0.843	0.843	0.000	0.000	0.000	0.000
137	A	140	PHE	0	-0.058	-0.012	16.344	-0.939	-0.939	0.000	0.000	0.000	0.000
138	A	141	LEU	0	0.100	0.040	19.894	0.348	0.348	0.000	0.000	0.000	0.000
139	A	142	ASN	0	-0.028	-0.028	23.223	0.080	0.080	0.000	0.000	0.000	0.000
140	A	143	GLY	0	0.040	0.031	25.297	0.225	0.225	0.000	0.000	0.000	0.000
141	A	144	SER	0	-0.001	0.006	21.524	-0.079	-0.079	0.000	0.000	0.000	0.000
142	A	145	CYS	0	0.016	0.021	23.158	-0.160	-0.160	0.000	0.000	0.000	0.000
143	A	146	GLY	0	0.032	0.005	25.675	0.090	0.090	0.000	0.000	0.000	0.000
144	A	147	SER	0	-0.058	-0.013	20.055	-0.123	-0.123	0.000	0.000	0.000	0.000
145	A	148	VAL	0	0.006	0.003	20.324	0.047	0.047	0.000	0.000	0.000	0.000
146	A	149	GLY	0	-0.012	-0.022	17.690	-0.884	-0.884	0.000	0.000	0.000	0.000
147	A	150	PHE	0	-0.036	-0.034	15.251	0.875	0.875	0.000	0.000	0.000	0.000
148	A	151	ASN	0	0.061	0.017	15.101	-1.985	-1.985	0.000	0.000	0.000	0.000
149	A	152	ILE	0	-0.036	-0.012	16.300	0.842	0.842	0.000	0.000	0.000	0.000
150	A	153	ASP	-1	-0.842	-0.881	17.026	-14.138	-14.138	0.000	0.000	0.000	0.000
151	A	154	TYR	0	0.066	0.010	19.004	-0.301	-0.301	0.000	0.000	0.000	0.000
152	A	155	ASP	-1	-0.903	-0.945	21.122	-11.177	-11.177	0.000	0.000	0.000	0.000
153	A	156	CYS	0	-0.004	0.015	22.046	0.405	0.405	0.000	0.000	0.000	0.000
154	A	157	VAL	0	0.041	0.035	19.813	-0.530	-0.530	0.000	0.000	0.000	0.000
155	A	158	SER	0	-0.026	-0.023	20.427	0.921	0.921	0.000	0.000	0.000	0.000
156	A	159	PHE	0	0.030	0.000	20.473	-0.682	-0.682	0.000	0.000	0.000	0.000
157	A	160	CYS	0	-0.025	0.005	19.778	0.201	0.201	0.000	0.000	0.000	0.000
158	A	161	TYR	0	0.050	0.037	19.863	0.553	0.553	0.000	0.000	0.000	0.000
159	A	162	MET	0	0.023	0.023	22.190	-0.066	-0.066	0.000	0.000	0.000	0.000
160	A	163	HIS	0	-0.026	-0.004	21.649	0.115	0.115	0.000	0.000	0.000	0.000
161	A	164	HIS	0	-0.028	-0.024	23.626	0.523	0.523	0.000	0.000	0.000	0.000
162	A	165	MET	0	0.004	-0.010	26.239	0.153	0.153	0.000	0.000	0.000	0.000
163	A	166	GLU	-1	-0.901	-0.939	23.322	-13.480	-13.480	0.000	0.000	0.000	0.000
164	A	167	LEU	0	-0.012	-0.006	25.291	0.593	0.593	0.000	0.000	0.000	0.000
165	A	168	PRO	0	0.048	0.009	25.944	-0.382	-0.382	0.000	0.000	0.000	0.000
166	A	169	THR	0	-0.081	-0.039	22.807	-0.030	-0.030	0.000	0.000	0.000	0.000
167	A	170	GLY	0	0.042	0.039	22.424	-0.417	-0.417	0.000	0.000	0.000	0.000
168	A	171	VAL	0	-0.036	0.003	19.740	-0.743	-0.743	0.000	0.000	0.000	0.000
169	A	172	HIS	0	-0.021	-0.023	18.493	0.784	0.784	0.000	0.000	0.000	0.000
170	A	173	ALA	0	0.038	0.013	22.308	-0.046	-0.046	0.000	0.000	0.000	0.000
171	A	174	GLY	0	0.023	0.002	24.377	0.093	0.093	0.000	0.000	0.000	0.000
172	A	175	THR	0	-0.032	-0.003	25.252	0.138	0.138	0.000	0.000	0.000	0.000
173	A	176	ASP	-1	-0.662	-0.811	25.206	-10.587	-10.587	0.000	0.000	0.000	0.000
174	A	177	LEU	0	-0.029	-0.022	23.878	0.246	0.246	0.000	0.000	0.000	0.000
175	A	178	GLU	-1	-0.891	-0.920	27.558	-9.252	-9.252	0.000	0.000	0.000	0.000
176	A	179	GLY	0	-0.076	-0.034	29.944	0.363	0.363	0.000	0.000	0.000	0.000
177	A	180	ASN	0	0.018	-0.021	30.503	0.469	0.469	0.000	0.000	0.000	0.000
178	A	181	PHE	0	0.018	0.002	28.250	-0.420	-0.420	0.000	0.000	0.000	0.000
179	A	182	TYR	0	-0.040	0.001	23.676	0.118	0.118	0.000	0.000	0.000	0.000
180	A	183	GLY	0	0.087	0.034	26.175	-0.280	-0.280	0.000	0.000	0.000	0.000
181	A	184	PRO	0	-0.062	-0.013	27.837	0.275	0.275	0.000	0.000	0.000	0.000
182	A	185	PHE	0	0.001	-0.003	25.658	0.050	0.050	0.000	0.000	0.000	0.000
183	A	186	VAL	0	0.014	0.014	31.009	0.159	0.159	0.000	0.000	0.000	0.000
184	A	187	ASP	-1	-0.738	-0.839	32.305	-8.977	-8.977	0.000	0.000	0.000	0.000
185	A	188	ARG	1	0.881	0.923	33.617	7.975	7.975	0.000	0.000	0.000	0.000
186	A	189	GLN	0	-0.030	-0.002	32.638	-0.152	-0.152	0.000	0.000	0.000	0.000
187	A	190	THR	0	0.020	-0.006	35.565	0.336	0.336	0.000	0.000	0.000	0.000
188	A	191	ALA	0	-0.033	-0.009	34.459	-0.238	-0.238	0.000	0.000	0.000	0.000
189	A	192	GLN	0	0.023	0.016	31.062	0.044	0.044	0.000	0.000	0.000	0.000
190	A	193	ALA	0	0.020	-0.003	28.971	-0.183	-0.183	0.000	0.000	0.000	0.000
191	A	194	ALA	0	0.019	0.026	24.802	0.117	0.117	0.000	0.000	0.000	0.000
192	A	195	GLY	0	0.030	0.015	26.709	0.316	0.316	0.000	0.000	0.000	0.000
193	A	196	THR	0	-0.027	-0.032	25.267	-0.350	-0.350	0.000	0.000	0.000	0.000
194	A	197	ASP	-1	-0.771	-0.855	19.239	-14.018	-14.018	0.000	0.000	0.000	0.000
195	A	198	THR	0	-0.036	-0.043	21.681	0.034	0.034	0.000	0.000	0.000	0.000
196	A	199	THR	0	-0.045	-0.030	15.998	-0.447	-0.447	0.000	0.000	0.000	0.000
197	A	200	ILE	0	-0.012	-0.006	15.229	0.751	0.751	0.000	0.000	0.000	0.000
198	A	201	THR	0	0.015	-0.034	15.681	-0.886	-0.886	0.000	0.000	0.000	0.000
199	A	202	VAL	0	0.027	0.007	16.330	-0.355	-0.355	0.000	0.000	0.000	0.000
200	A	203	ASN	0	0.006	-0.002	11.913	0.158	0.158	0.000	0.000	0.000	0.000
201	A	204	VAL	0	-0.010	0.014	11.431	-1.088	-1.088	0.000	0.000	0.000	0.000
202	A	205	LEU	0	0.012	0.006	12.457	-0.567	-0.567	0.000	0.000	0.000	0.000
203	A	206	ALA	0	0.018	0.019	11.462	-0.085	-0.085	0.000	0.000	0.000	0.000
204	A	207	TRP	0	0.036	0.014	6.176	0.226	0.226	0.000	0.000	0.000	0.000
205	A	208	LEU	0	0.006	-0.004	9.116	-0.653	-0.653	0.000	0.000	0.000	0.000
206	A	209	TYR	0	-0.009	-0.029	11.730	0.018	0.018	0.000	0.000	0.000	0.000
207	A	210	ALA	0	0.069	0.029	6.836	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	211	ALA	0	0.000	0.009	8.550	-0.952	-0.952	0.000	0.000	0.000	0.000
209	A	212	VAL	0	-0.053	-0.010	9.690	0.280	0.280	0.000	0.000	0.000	0.000
210	A	213	ILE	0	-0.056	-0.034	10.348	0.810	0.810	0.000	0.000	0.000	0.000
211	A	214	ASN	0	-0.070	-0.039	7.598	-0.602	-0.602	0.000	0.000	0.000	0.000
212	A	215	GLY	0	-0.034	-0.008	10.559	-0.151	-0.151	0.000	0.000	0.000	0.000
213	A	216	ASP	-1	-0.798	-0.891	10.613	-22.129	-22.129	0.000	0.000	0.000	0.000
214	A	217	ARG	1	0.919	0.947	13.014	16.095	16.095	0.000	0.000	0.000	0.000
215	A	218	TRP	0	0.002	-0.005	14.377	1.540	1.540	0.000	0.000	0.000	0.000
216	A	219	PHE	0	-0.012	-0.008	12.694	0.738	0.738	0.000	0.000	0.000	0.000
217	A	220	LEU	0	0.034	0.026	17.019	0.331	0.331	0.000	0.000	0.000	0.000
218	A	221	ASN	0	-0.008	-0.011	19.852	0.588	0.588	0.000	0.000	0.000	0.000
219	A	222	ARG	1	0.951	0.985	23.589	9.629	9.629	0.000	0.000	0.000	0.000
220	A	223	PHE	0	-0.003	-0.002	25.515	0.465	0.465	0.000	0.000	0.000	0.000
221	A	224	THR	0	0.046	0.012	25.851	-0.217	-0.217	0.000	0.000	0.000	0.000
222	A	225	THR	0	-0.039	0.010	24.994	0.258	0.258	0.000	0.000	0.000	0.000
223	A	226	THR	0	0.062	0.013	27.776	-0.039	-0.039	0.000	0.000	0.000	0.000
224	A	227	LEU	0	0.059	0.034	25.755	-0.088	-0.088	0.000	0.000	0.000	0.000
225	A	228	ASN	0	-0.011	0.000	28.091	-0.248	-0.248	0.000	0.000	0.000	0.000
226	A	229	ASP	-1	-0.815	-0.912	29.914	-8.760	-8.760	0.000	0.000	0.000	0.000
227	A	230	PHE	0	-0.046	-0.015	20.519	-0.101	-0.101	0.000	0.000	0.000	0.000
228	A	231	ASN	0	0.078	0.030	25.630	-0.553	-0.553	0.000	0.000	0.000	0.000
229	A	232	LEU	0	-0.023	0.000	27.139	-0.016	-0.016	0.000	0.000	0.000	0.000
230	A	233	VAL	0	0.001	0.000	24.592	0.041	0.041	0.000	0.000	0.000	0.000
231	A	234	ALA	0	0.010	0.006	23.782	-0.126	-0.126	0.000	0.000	0.000	0.000
232	A	235	MET	0	0.008	0.005	24.789	-0.016	-0.016	0.000	0.000	0.000	0.000
233	A	236	LYS	1	0.876	0.937	27.615	9.282	9.282	0.000	0.000	0.000	0.000
234	A	237	TYR	0	0.008	0.008	22.712	0.169	0.169	0.000	0.000	0.000	0.000
235	A	238	ASN	0	-0.051	-0.012	22.899	-0.130	-0.130	0.000	0.000	0.000	0.000
236	A	239	TYR	0	0.022	-0.002	16.355	-0.676	-0.676	0.000	0.000	0.000	0.000
237	A	240	GLU	-1	-0.798	-0.847	21.168	-11.159	-11.159	0.000	0.000	0.000	0.000
238	A	241	PRO	0	-0.032	-0.007	22.453	-0.243	-0.243	0.000	0.000	0.000	0.000
239	A	242	LEU	0	-0.005	0.005	20.288	-0.280	-0.280	0.000	0.000	0.000	0.000
240	A	243	THR	0	0.018	-0.015	23.473	0.537	0.537	0.000	0.000	0.000	0.000
241	A	244	GLN	0	-0.015	-0.032	24.498	-0.143	-0.143	0.000	0.000	0.000	0.000
242	A	245	ASP	-1	-0.882	-0.942	24.300	-11.169	-11.169	0.000	0.000	0.000	0.000
243	A	246	HIS	0	-0.001	-0.004	20.520	-0.360	-0.360	0.000	0.000	0.000	0.000
244	A	247	VAL	0	0.005	0.009	20.281	-0.517	-0.517	0.000	0.000	0.000	0.000
245	A	248	ASP	-1	-0.836	-0.899	21.382	-10.571	-10.571	0.000	0.000	0.000	0.000
246	A	249	ILE	0	0.006	0.006	17.719	-0.341	-0.341	0.000	0.000	0.000	0.000
247	A	250	LEU	0	-0.045	-0.031	15.329	-0.631	-0.631	0.000	0.000	0.000	0.000
248	A	251	GLY	0	0.045	0.034	18.319	-0.161	-0.161	0.000	0.000	0.000	0.000
249	A	252	PRO	0	-0.010	-0.009	17.264	-0.024	-0.024	0.000	0.000	0.000	0.000
250	A	253	LEU	0	0.032	0.010	12.494	-0.205	-0.205	0.000	0.000	0.000	0.000
251	A	254	SER	0	-0.051	-0.028	16.253	0.056	0.056	0.000	0.000	0.000	0.000
252	A	255	ALA	0	-0.039	-0.025	19.221	0.315	0.315	0.000	0.000	0.000	0.000
253	A	256	GLN	0	-0.092	-0.034	16.495	0.545	0.545	0.000	0.000	0.000	0.000
254	A	257	THR	0	-0.022	-0.030	15.322	-0.402	-0.402	0.000	0.000	0.000	0.000
255	A	258	GLY	0	-0.037	0.006	18.409	0.146	0.146	0.000	0.000	0.000	0.000
256	A	259	ILE	0	0.001	0.004	17.030	0.348	0.348	0.000	0.000	0.000	0.000
257	A	260	ALA	0	0.062	0.055	20.120	-0.242	-0.242	0.000	0.000	0.000	0.000
258	A	261	VAL	0	0.061	0.026	19.452	-0.199	-0.199	0.000	0.000	0.000	0.000
259	A	262	LEU	0	0.021	-0.002	20.995	-0.199	-0.199	0.000	0.000	0.000	0.000
260	A	263	ASP	-1	-0.922	-0.949	22.400	-11.807	-11.807	0.000	0.000	0.000	0.000
261	A	264	MET	0	0.046	0.027	14.995	-0.197	-0.197	0.000	0.000	0.000	0.000
262	A	265	CYS	0	-0.048	-0.023	19.068	-0.372	-0.372	0.000	0.000	0.000	0.000
263	A	266	ALA	0	-0.042	-0.016	21.106	0.072	0.072	0.000	0.000	0.000	0.000
264	A	267	SER	0	-0.014	-0.010	18.670	0.024	0.024	0.000	0.000	0.000	0.000
265	A	268	LEU	0	0.008	0.012	16.356	-0.212	-0.212	0.000	0.000	0.000	0.000
266	A	269	LYS	1	0.913	0.957	19.027	10.535	10.535	0.000	0.000	0.000	0.000
267	A	270	GLU	-1	-0.847	-0.921	22.554	-10.760	-10.760	0.000	0.000	0.000	0.000
268	A	271	LEU	0	-0.026	-0.006	15.907	-0.225	-0.225	0.000	0.000	0.000	0.000
269	A	272	LEU	0	-0.052	-0.021	19.055	-0.185	-0.185	0.000	0.000	0.000	0.000
270	A	273	GLN	0	-0.131	-0.071	21.471	0.431	0.431	0.000	0.000	0.000	0.000
271	A	274	ASN	0	-0.090	-0.046	23.442	0.351	0.351	0.000	0.000	0.000	0.000
272	A	275	GLY	0	0.044	0.038	20.487	-0.024	-0.024	0.000	0.000	0.000	0.000
273	A	276	MET	0	-0.051	-0.035	13.032	0.224	0.224	0.000	0.000	0.000	0.000
274	A	277	ASN	0	-0.062	-0.029	18.484	-0.212	-0.212	0.000	0.000	0.000	0.000
275	A	278	GLY	0	0.036	0.027	20.100	0.119	0.119	0.000	0.000	0.000	0.000
276	A	279	ARG	1	0.896	0.953	16.377	13.509	13.509	0.000	0.000	0.000	0.000
277	A	280	THR	0	-0.015	-0.010	11.763	-0.539	-0.539	0.000	0.000	0.000	0.000
278	A	281	ILE	0	-0.005	0.000	9.390	0.731	0.731	0.000	0.000	0.000	0.000
279	A	282	LEU	0	0.015	0.001	4.302	-1.544	-1.439	-0.001	-0.006	-0.097	0.000
280	A	283	GLY	0	-0.030	-0.001	6.615	-2.952	-2.952	0.000	0.000	0.000	0.000
281	A	284	SER	0	-0.012	0.006	8.036	-1.543	-1.543	0.000	0.000	0.000	0.000
282	A	285	ALA	0	0.021	-0.013	9.796	1.343	1.343	0.000	0.000	0.000	0.000
283	A	286	LEU	0	-0.026	-0.011	11.639	1.532	1.532	0.000	0.000	0.000	0.000
284	A	287	LEU	0	0.050	0.021	11.403	-1.243	-1.243	0.000	0.000	0.000	0.000
285	A	288	GLU	-1	-0.837	-0.906	7.651	-23.521	-23.521	0.000	0.000	0.000	0.000
286	A	289	ASP	-1	-0.705	-0.812	10.424	-17.568	-17.568	0.000	0.000	0.000	0.000
287	A	290	GLU	-1	-0.793	-0.870	9.419	-19.491	-19.491	0.000	0.000	0.000	0.000
288	A	291	PHE	0	-0.019	-0.011	3.054	-2.642	-2.143	0.068	0.061	-0.628	-0.002
289	A	292	THR	0	-0.022	-0.018	8.830	1.489	1.489	0.000	0.000	0.000	0.000
290	A	293	PRO	0	0.058	0.004	10.759	-1.077	-1.077	0.000	0.000	0.000	0.000
291	A	294	PHE	0	0.015	0.017	12.537	-0.284	-0.284	0.000	0.000	0.000	0.000
292	A	295	ASP	-1	-0.772	-0.843	8.336	-22.071	-22.071	0.000	0.000	0.000	0.000
293	A	296	VAL	0	-0.012	-0.008	7.553	-1.706	-1.706	0.000	0.000	0.000	0.000
294	A	297	VAL	0	0.027	0.009	8.671	-0.608	-0.608	0.000	0.000	0.000	0.000
295	A	298	ARG	1	0.785	0.900	9.143	23.720	23.720	0.000	0.000	0.000	0.000
296	A	299	GLN	0	-0.104	-0.069	3.561	0.928	1.205	0.001	-0.089	-0.188	0.000
297	A	300	CYS	-1	-0.962	-0.960	7.052	-21.850	-21.850	0.000	0.000	0.000	0.000
298	A	401	HOH	0	-0.058	-0.048	15.280	0.239	0.239	0.000	0.000	0.000	0.000
299	A	402	HOH	0	-0.020	-0.031	23.563	-0.024	-0.024	0.000	0.000	0.000	0.000
300	A	403	HOH	0	-0.045	-0.047	11.906	0.426	0.426	0.000	0.000	0.000	0.000
301	A	404	HOH	0	-0.004	-0.006	16.323	0.348	0.348	0.000	0.000	0.000	0.000
302	A	405	HOH	0	-0.036	-0.040	14.246	0.229	0.229	0.000	0.000	0.000	0.000
303	A	406	HOH	0	0.021	0.007	34.130	0.039	0.039	0.000	0.000	0.000	0.000
304	A	407	HOH	0	-0.028	-0.022	19.186	-0.274	-0.274	0.000	0.000	0.000	0.000
305	A	408	HOH	0	-0.025	-0.024	30.993	0.034	0.034	0.000	0.000	0.000	0.000
306	A	409	HOH	0	-0.066	-0.049	18.212	0.293	0.293	0.000	0.000	0.000	0.000
307	A	410	HOH	0	-0.050	-0.038	20.616	0.287	0.287	0.000	0.000	0.000	0.000
308	A	411	HOH	0	-0.032	-0.033	33.018	-0.015	-0.015	0.000	0.000	0.000	0.000
309	A	412	HOH	0	-0.064	-0.049	29.613	0.039	0.039	0.000	0.000	0.000	0.000
310	A	413	HOH	0	-0.032	-0.029	40.594	0.092	0.092	0.000	0.000	0.000	0.000
311	A	414	HOH	0	0.004	0.001	29.647	-0.057	-0.057	0.000	0.000	0.000	0.000
312	A	415	HOH	0	0.010	0.007	33.351	-0.112	-0.112	0.000	0.000	0.000	0.000
313	A	416	HOH	0	-0.064	-0.058	22.416	-0.198	-0.198	0.000	0.000	0.000	0.000
314	A	417	HOH	0	-0.014	-0.008	32.757	-0.013	-0.013	0.000	0.000	0.000	0.000
315	A	418	HOH	0	-0.024	-0.023	24.706	0.085	0.085	0.000	0.000	0.000	0.000
316	A	419	HOH	0	0.032	0.019	18.603	0.325	0.325	0.000	0.000	0.000	0.000
317	A	420	HOH	0	-0.056	-0.047	33.529	0.110	0.110	0.000	0.000	0.000	0.000
318	A	421	HOH	0	-0.014	-0.015	17.621	-0.371	-0.371	0.000	0.000	0.000	0.000
319	A	422	HOH	0	-0.052	-0.035	28.784	-0.100	-0.100	0.000	0.000	0.000	0.000
320	A	423	HOH	0	0.002	-0.003	27.755	-0.092	-0.092	0.000	0.000	0.000	0.000
321	A	424	HOH	0	-0.033	-0.038	44.766	0.013	0.013	0.000	0.000	0.000	0.000
322	A	425	HOH	0	-0.010	-0.002	24.317	-0.011	-0.011	0.000	0.000	0.000	0.000
323	A	426	HOH	0	0.036	0.020	30.264	-0.154	-0.154	0.000	0.000	0.000	0.000
324	A	427	HOH	0	-0.056	-0.053	42.978	-0.050	-0.050	0.000	0.000	0.000	0.000
325	A	428	HOH	0	-0.014	-0.010	14.029	0.391	0.391	0.000	0.000	0.000	0.000
326	A	429	HOH	0	-0.058	-0.042	12.453	-0.300	-0.300	0.000	0.000	0.000	0.000
327	A	430	HOH	0	-0.035	-0.027	44.051	-0.039	-0.039	0.000	0.000	0.000	0.000
328	A	432	HOH	0	0.057	0.040	30.672	-0.102	-0.102	0.000	0.000	0.000	0.000
329	A	433	HOH	0	-0.007	-0.011	32.169	-0.048	-0.048	0.000	0.000	0.000	0.000
330	A	434	HOH	0	-0.028	-0.013	15.853	0.175	0.175	0.000	0.000	0.000	0.000
331	A	435	HOH	0	-0.052	-0.041	18.401	0.121	0.121	0.000	0.000	0.000	0.000
332	A	436	HOH	0	-0.030	-0.027	30.949	-0.040	-0.040	0.000	0.000	0.000	0.000
333	A	437	HOH	0	-0.001	-0.001	28.950	-0.149	-0.149	0.000	0.000	0.000	0.000
334	A	440	HOH	0	-0.015	-0.017	22.077	-0.012	-0.012	0.000	0.000	0.000	0.000
335	A	441	HOH	0	-0.035	-0.029	34.012	0.020	0.020	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ARG )