FMO DATABASE

FMODB ID: VRR21

Calculation Name: 7RBS-I-Xray89

Preferred Name:

Target Type:

Ligand Name: zinc ion

ligand 3-letter code: ZN

PDB ID: 7RBS

Chain ID: I

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-10-07

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 related protein 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	315
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4503050.981679
FMO2-HF: Nuclear repulsion	4376569.631274
FMO2-HF: Total energy	-126481.350405
FMO2-MP2: Total energy	-126842.685137

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(I:2:VAL )

Summations of interaction energy for fragment #1(I:2:VAL )

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.
-6.071	-2.561	1.066	-1.606	-2.968	-0.01

Interaction energy analysis for fragmet #1(I:2:VAL )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / 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	I	4	THR	0	-0.003	-0.009	2.529	-1.702	0.147	0.315	-0.727	-1.436	0.002
4	I	5	ILE	0	-0.013	-0.006	5.160	0.297	0.319	-0.001	-0.004	-0.016	0.000
5	I	6	LYS	1	0.928	0.961	8.936	0.336	0.336	0.000	0.000	0.000	0.000
6	I	7	VAL	0	-0.006	-0.005	11.458	0.078	0.078	0.000	0.000	0.000	0.000
7	I	8	PHE	0	0.026	0.023	14.072	-0.042	-0.042	0.000	0.000	0.000	0.000
8	I	9	THR	0	0.002	0.001	15.835	0.018	0.018	0.000	0.000	0.000	0.000
9	I	10	THR	0	0.029	-0.003	18.457	0.001	0.001	0.000	0.000	0.000	0.000
10	I	11	VAL	0	0.014	-0.002	22.247	0.002	0.002	0.000	0.000	0.000	0.000
11	I	12	ASP	-1	-0.742	-0.869	25.458	-0.097	-0.097	0.000	0.000	0.000	0.000
12	I	13	ASN	0	-0.105	-0.055	25.301	0.003	0.003	0.000	0.000	0.000	0.000
13	I	14	ILE	0	-0.057	-0.009	26.368	0.007	0.007	0.000	0.000	0.000	0.000
14	I	15	ASN	0	-0.038	-0.033	25.037	0.003	0.003	0.000	0.000	0.000	0.000
15	I	16	LEU	0	-0.057	-0.005	20.868	-0.003	-0.003	0.000	0.000	0.000	0.000
16	I	17	HIS	0	-0.024	-0.028	18.414	-0.022	-0.022	0.000	0.000	0.000	0.000
17	I	18	THR	0	-0.040	-0.039	13.859	0.000	0.000	0.000	0.000	0.000	0.000
18	I	19	GLN	0	0.003	0.016	12.311	-0.074	-0.074	0.000	0.000	0.000	0.000
19	I	20	VAL	0	-0.027	-0.028	6.273	0.032	0.032	0.000	0.000	0.000	0.000
20	I	21	VAL	0	0.009	0.024	8.016	-0.073	-0.073	0.000	0.000	0.000	0.000
21	I	22	ASP	-1	-0.778	-0.875	2.587	-4.527	-2.970	0.753	-0.871	-1.440	-0.012
22	I	23	MET	0	-0.044	-0.022	5.222	0.381	0.463	-0.001	-0.004	-0.076	0.000
23	I	24	SER	0	-0.091	-0.064	5.140	0.426	0.426	0.000	0.000	0.000	0.000
24	I	25	MET	0	0.000	0.012	6.950	-0.019	-0.019	0.000	0.000	0.000	0.000
25	I	26	THR	0	-0.039	-0.051	9.129	0.013	0.013	0.000	0.000	0.000	0.000
26	I	27	TYR	0	0.074	0.011	12.136	-0.079	-0.079	0.000	0.000	0.000	0.000
27	I	28	GLY	0	0.011	0.005	13.776	-0.037	-0.037	0.000	0.000	0.000	0.000
28	I	29	GLN	0	-0.064	-0.013	11.916	0.024	0.024	0.000	0.000	0.000	0.000
29	I	30	GLN	0	-0.037	-0.013	8.318	-0.193	-0.193	0.000	0.000	0.000	0.000
30	I	31	PHE	0	0.021	0.002	12.219	-0.018	-0.018	0.000	0.000	0.000	0.000
31	I	32	GLY	0	0.024	0.034	15.645	0.019	0.019	0.000	0.000	0.000	0.000
32	I	33	PRO	0	-0.052	-0.045	18.161	0.003	0.003	0.000	0.000	0.000	0.000
33	I	34	THR	0	0.020	0.008	16.897	-0.020	-0.020	0.000	0.000	0.000	0.000
34	I	35	TYR	0	-0.056	-0.035	19.765	0.019	0.019	0.000	0.000	0.000	0.000
35	I	36	LEU	0	0.024	0.015	19.233	-0.012	-0.012	0.000	0.000	0.000	0.000
36	I	37	ASP	-1	-0.863	-0.943	22.225	-0.009	-0.009	0.000	0.000	0.000	0.000
37	I	38	GLY	0	0.072	0.034	25.437	0.008	0.008	0.000	0.000	0.000	0.000
38	I	39	ALA	0	-0.089	-0.034	24.180	0.003	0.003	0.000	0.000	0.000	0.000
39	I	40	ASP	-1	-0.808	-0.884	22.192	-0.044	-0.044	0.000	0.000	0.000	0.000
40	I	41	VAL	0	-0.001	-0.003	18.162	0.018	0.018	0.000	0.000	0.000	0.000
41	I	42	THR	0	0.038	0.000	17.464	-0.011	-0.011	0.000	0.000	0.000	0.000
42	I	43	LYS	1	0.917	0.950	16.764	0.001	0.001	0.000	0.000	0.000	0.000
43	I	44	ILE	0	-0.006	0.007	16.014	0.038	0.038	0.000	0.000	0.000	0.000
44	I	45	LYS	1	0.851	0.919	10.012	-0.388	-0.388	0.000	0.000	0.000	0.000
45	I	46	PRO	0	0.033	0.021	9.744	0.046	0.046	0.000	0.000	0.000	0.000
46	I	47	HIS	0	-0.003	0.001	11.214	0.092	0.092	0.000	0.000	0.000	0.000
47	I	48	ASN	0	0.059	0.008	11.308	0.006	0.006	0.000	0.000	0.000	0.000
48	I	49	SER	0	-0.017	0.000	13.520	-0.037	-0.037	0.000	0.000	0.000	0.000
49	I	50	HIS	0	0.019	0.027	14.134	-0.035	-0.035	0.000	0.000	0.000	0.000
50	I	51	GLU	-1	-0.833	-0.896	11.700	-0.257	-0.257	0.000	0.000	0.000	0.000
51	I	52	GLY	0	-0.005	0.005	14.423	0.030	0.030	0.000	0.000	0.000	0.000
52	I	53	LYS	1	0.850	0.927	17.116	0.022	0.022	0.000	0.000	0.000	0.000
53	I	54	THR	0	0.022	0.010	17.682	-0.029	-0.029	0.000	0.000	0.000	0.000
54	I	55	PHE	0	-0.055	-0.026	16.309	0.025	0.025	0.000	0.000	0.000	0.000
55	I	56	TYR	0	0.028	0.016	19.853	-0.014	-0.014	0.000	0.000	0.000	0.000
56	I	57	VAL	0	-0.001	-0.005	18.207	0.003	0.003	0.000	0.000	0.000	0.000
57	I	58	LEU	0	-0.001	-0.004	21.593	0.009	0.009	0.000	0.000	0.000	0.000
58	I	59	PRO	0	0.010	0.001	22.600	-0.014	-0.014	0.000	0.000	0.000	0.000
59	I	60	ASN	0	-0.069	-0.023	18.680	0.011	0.011	0.000	0.000	0.000	0.000
60	I	61	ASP	-1	-0.756	-0.885	21.652	-0.202	-0.202	0.000	0.000	0.000	0.000
61	I	62	ASP	-1	-0.885	-0.946	23.748	-0.126	-0.126	0.000	0.000	0.000	0.000
62	I	63	THR	0	-0.036	-0.027	23.732	0.013	0.013	0.000	0.000	0.000	0.000
63	I	64	LEU	0	0.011	0.012	20.707	0.014	0.014	0.000	0.000	0.000	0.000
64	I	65	ARG	1	0.844	0.920	25.286	0.140	0.140	0.000	0.000	0.000	0.000
65	I	66	VAL	0	0.004	0.014	28.527	0.010	0.010	0.000	0.000	0.000	0.000
66	I	67	GLU	-1	-0.757	-0.861	25.018	-0.141	-0.141	0.000	0.000	0.000	0.000
67	I	68	ALA	0	-0.029	-0.017	28.056	0.008	0.008	0.000	0.000	0.000	0.000
68	I	69	PHE	0	-0.030	-0.012	29.802	0.009	0.009	0.000	0.000	0.000	0.000
69	I	70	GLU	-1	-0.882	-0.946	32.794	-0.068	-0.068	0.000	0.000	0.000	0.000
70	I	71	TYR	0	-0.056	-0.046	31.331	0.005	0.005	0.000	0.000	0.000	0.000
71	I	72	TYR	0	-0.063	-0.063	28.797	0.009	0.009	0.000	0.000	0.000	0.000
72	I	73	HIS	0	-0.058	-0.015	34.832	0.009	0.009	0.000	0.000	0.000	0.000
73	I	74	THR	0	0.009	-0.007	34.529	0.004	0.004	0.000	0.000	0.000	0.000
74	I	75	THR	0	0.039	0.015	33.551	-0.003	-0.003	0.000	0.000	0.000	0.000
75	I	76	ASP	-1	-0.800	-0.855	32.897	-0.053	-0.053	0.000	0.000	0.000	0.000
76	I	77	PRO	0	0.030	0.011	29.810	-0.001	-0.001	0.000	0.000	0.000	0.000
77	I	78	SER	0	-0.081	-0.062	29.574	-0.001	-0.001	0.000	0.000	0.000	0.000
78	I	79	PHE	0	0.015	0.014	31.611	0.004	0.004	0.000	0.000	0.000	0.000
79	I	80	LEU	0	0.058	0.021	26.379	0.005	0.005	0.000	0.000	0.000	0.000
80	I	81	GLY	0	0.027	0.025	28.000	0.004	0.004	0.000	0.000	0.000	0.000
81	I	82	ARG	1	0.828	0.900	28.919	0.045	0.045	0.000	0.000	0.000	0.000
82	I	83	TYR	0	-0.004	-0.021	29.840	0.005	0.005	0.000	0.000	0.000	0.000
83	I	84	MET	0	-0.039	-0.005	26.235	0.005	0.005	0.000	0.000	0.000	0.000
84	I	85	SER	0	-0.023	-0.017	29.243	0.009	0.009	0.000	0.000	0.000	0.000
85	I	86	ALA	0	0.013	0.015	30.778	0.006	0.006	0.000	0.000	0.000	0.000
86	I	87	LEU	0	0.038	0.015	28.957	0.005	0.005	0.000	0.000	0.000	0.000
87	I	88	ASN	0	-0.028	-0.025	28.291	0.007	0.007	0.000	0.000	0.000	0.000
88	I	89	HIS	0	0.019	0.004	30.796	0.009	0.009	0.000	0.000	0.000	0.000
89	I	90	THR	0	0.037	0.020	34.504	0.003	0.003	0.000	0.000	0.000	0.000
90	I	91	LYS	1	0.843	0.931	27.538	0.001	0.001	0.000	0.000	0.000	0.000
91	I	92	LYS	1	0.822	0.909	31.337	-0.014	-0.014	0.000	0.000	0.000	0.000
92	I	93	TRP	0	-0.045	-0.019	35.381	0.001	0.001	0.000	0.000	0.000	0.000
93	I	94	LYS	1	0.909	0.944	38.022	-0.017	-0.017	0.000	0.000	0.000	0.000
94	I	95	TYR	0	0.037	-0.009	37.913	-0.001	-0.001	0.000	0.000	0.000	0.000
95	I	96	PRO	0	-0.013	0.007	42.777	0.000	0.000	0.000	0.000	0.000	0.000
96	I	97	GLN	0	0.027	0.007	43.734	-0.001	-0.001	0.000	0.000	0.000	0.000
97	I	98	VAL	0	-0.021	-0.013	48.036	0.002	0.002	0.000	0.000	0.000	0.000
98	I	99	ASN	0	0.005	-0.003	51.534	0.000	0.000	0.000	0.000	0.000	0.000
99	I	100	GLY	0	0.027	0.025	47.910	-0.001	-0.001	0.000	0.000	0.000	0.000
100	I	101	LEU	0	-0.053	-0.015	47.646	-0.001	-0.001	0.000	0.000	0.000	0.000
101	I	102	THR	0	0.022	0.011	42.995	0.002	0.002	0.000	0.000	0.000	0.000
102	I	103	SER	0	0.022	0.002	46.466	-0.002	-0.002	0.000	0.000	0.000	0.000
103	I	104	ILE	0	-0.010	-0.018	42.213	0.000	0.000	0.000	0.000	0.000	0.000
104	I	105	LYS	1	0.902	0.963	44.249	-0.015	-0.015	0.000	0.000	0.000	0.000
105	I	106	TRP	0	0.021	0.013	44.632	0.000	0.000	0.000	0.000	0.000	0.000
106	I	107	ALA	0	0.002	-0.017	41.894	0.002	0.002	0.000	0.000	0.000	0.000
107	I	108	ASP	-1	-0.865	-0.918	39.694	0.008	0.008	0.000	0.000	0.000	0.000
108	I	109	ASN	0	-0.055	-0.038	42.831	-0.001	-0.001	0.000	0.000	0.000	0.000
109	I	110	ASN	0	0.027	0.022	42.739	-0.001	-0.001	0.000	0.000	0.000	0.000
110	I	111	SER	0	0.022	0.019	45.292	-0.002	-0.002	0.000	0.000	0.000	0.000
111	I	112	TYR	0	0.031	0.025	43.833	-0.002	-0.002	0.000	0.000	0.000	0.000
112	I	113	LEU	0	0.042	0.015	41.152	-0.001	-0.001	0.000	0.000	0.000	0.000
113	I	114	ALA	0	0.005	0.004	45.738	-0.002	-0.002	0.000	0.000	0.000	0.000
114	I	115	THR	0	0.023	0.003	47.105	0.000	0.000	0.000	0.000	0.000	0.000
115	I	116	ALA	0	0.022	0.025	46.885	-0.001	-0.001	0.000	0.000	0.000	0.000
116	I	117	LEU	0	0.017	0.002	43.060	-0.002	-0.002	0.000	0.000	0.000	0.000
117	I	118	LEU	0	-0.039	-0.009	46.371	-0.001	-0.001	0.000	0.000	0.000	0.000
118	I	119	THR	0	0.015	-0.008	49.583	0.000	0.000	0.000	0.000	0.000	0.000
119	I	120	LEU	0	-0.008	-0.007	45.319	-0.001	-0.001	0.000	0.000	0.000	0.000
120	I	121	GLN	0	-0.068	-0.033	46.692	-0.001	-0.001	0.000	0.000	0.000	0.000
121	I	122	GLN	0	-0.066	-0.054	49.036	0.001	0.001	0.000	0.000	0.000	0.000
122	I	123	ILE	0	-0.031	-0.004	51.351	0.001	0.001	0.000	0.000	0.000	0.000
123	I	124	GLU	-1	-0.913	-0.951	51.058	-0.022	-0.022	0.000	0.000	0.000	0.000
124	I	125	LEU	0	0.025	-0.005	47.656	0.000	0.000	0.000	0.000	0.000	0.000
125	I	126	LYS	1	0.897	0.964	44.238	0.040	0.040	0.000	0.000	0.000	0.000
126	I	127	PHE	0	0.020	-0.007	42.302	0.001	0.001	0.000	0.000	0.000	0.000
127	I	128	ASN	0	-0.006	-0.013	42.841	-0.001	-0.001	0.000	0.000	0.000	0.000
128	I	129	PRO	0	0.085	0.047	37.878	-0.002	-0.002	0.000	0.000	0.000	0.000
129	I	130	PRO	0	-0.002	0.006	35.514	0.003	0.003	0.000	0.000	0.000	0.000
130	I	131	ALA	0	0.057	0.053	34.052	0.002	0.002	0.000	0.000	0.000	0.000
131	I	132	LEU	0	-0.067	-0.036	35.482	0.004	0.004	0.000	0.000	0.000	0.000
132	I	133	GLN	0	0.027	0.006	38.897	0.004	0.004	0.000	0.000	0.000	0.000
133	I	134	ASP	-1	-0.788	-0.868	34.554	-0.052	-0.052	0.000	0.000	0.000	0.000
134	I	135	ALA	0	-0.043	-0.032	36.040	0.003	0.003	0.000	0.000	0.000	0.000
135	I	136	TYR	0	-0.029	-0.025	37.628	0.004	0.004	0.000	0.000	0.000	0.000
136	I	137	TYR	0	-0.023	-0.016	40.188	0.003	0.003	0.000	0.000	0.000	0.000
137	I	138	ARG	1	0.836	0.903	32.133	0.036	0.036	0.000	0.000	0.000	0.000
138	I	139	ALA	0	-0.008	-0.002	38.924	0.003	0.003	0.000	0.000	0.000	0.000
139	I	140	ARG	1	0.852	0.941	41.259	0.023	0.023	0.000	0.000	0.000	0.000
140	I	141	ALA	0	-0.008	0.009	40.864	0.002	0.002	0.000	0.000	0.000	0.000
141	I	142	GLY	0	0.010	0.002	41.894	0.002	0.002	0.000	0.000	0.000	0.000
142	I	143	GLU	-1	-0.907	-0.922	34.925	-0.019	-0.019	0.000	0.000	0.000	0.000
143	I	144	ALA	0	0.023	-0.004	37.703	-0.003	-0.003	0.000	0.000	0.000	0.000
144	I	145	ALA	0	0.008	0.012	34.476	0.000	0.000	0.000	0.000	0.000	0.000
145	I	146	ASN	0	0.042	0.026	31.098	-0.002	-0.002	0.000	0.000	0.000	0.000
146	I	147	PHE	0	0.081	0.046	34.835	-0.001	-0.001	0.000	0.000	0.000	0.000
147	I	148	CYS	0	0.002	0.000	38.286	0.000	0.000	0.000	0.000	0.000	0.000
148	I	149	ALA	0	-0.013	0.006	34.113	0.001	0.001	0.000	0.000	0.000	0.000
149	I	150	LEU	0	0.020	0.007	33.511	-0.001	-0.001	0.000	0.000	0.000	0.000
150	I	151	ILE	0	0.004	0.004	36.617	-0.001	-0.001	0.000	0.000	0.000	0.000
151	I	152	LEU	0	-0.026	-0.006	37.950	0.000	0.000	0.000	0.000	0.000	0.000
152	I	153	ALA	0	0.032	0.034	35.166	0.000	0.000	0.000	0.000	0.000	0.000
153	I	154	TYR	0	-0.049	-0.062	36.931	-0.001	-0.001	0.000	0.000	0.000	0.000
154	I	155	CYS	0	-0.092	-0.044	39.640	0.000	0.000	0.000	0.000	0.000	0.000
155	I	156	ASN	0	-0.075	-0.023	38.911	0.001	0.001	0.000	0.000	0.000	0.000
156	I	157	LYS	1	0.874	0.934	40.223	0.013	0.013	0.000	0.000	0.000	0.000
157	I	158	THR	0	-0.021	-0.020	36.515	-0.002	-0.002	0.000	0.000	0.000	0.000
158	I	159	VAL	0	-0.021	-0.025	36.805	0.002	0.002	0.000	0.000	0.000	0.000
159	I	160	GLY	0	0.020	0.017	39.185	0.002	0.002	0.000	0.000	0.000	0.000
160	I	161	GLU	-1	-0.837	-0.881	41.373	-0.010	-0.010	0.000	0.000	0.000	0.000
161	I	162	LEU	0	0.021	0.005	44.090	0.000	0.000	0.000	0.000	0.000	0.000
162	I	163	GLY	0	0.030	-0.005	47.182	-0.002	-0.002	0.000	0.000	0.000	0.000
163	I	164	ASP	-1	-0.794	-0.882	48.373	-0.010	-0.010	0.000	0.000	0.000	0.000
164	I	165	VAL	0	-0.010	0.003	50.061	-0.001	-0.001	0.000	0.000	0.000	0.000
165	I	166	ARG	1	0.901	0.938	50.947	0.011	0.011	0.000	0.000	0.000	0.000
166	I	167	GLU	-1	-0.934	-0.958	48.570	-0.017	-0.017	0.000	0.000	0.000	0.000
167	I	168	THR	0	-0.004	-0.032	45.482	-0.002	-0.002	0.000	0.000	0.000	0.000
168	I	169	MET	0	-0.005	-0.002	47.112	-0.002	-0.002	0.000	0.000	0.000	0.000
169	I	170	SER	0	0.004	0.010	49.064	-0.002	-0.002	0.000	0.000	0.000	0.000
170	I	171	TYR	0	-0.032	-0.002	44.243	-0.002	-0.002	0.000	0.000	0.000	0.000
171	I	172	LEU	0	0.010	-0.001	42.771	-0.002	-0.002	0.000	0.000	0.000	0.000
172	I	173	PHE	0	-0.013	-0.033	45.677	-0.002	-0.002	0.000	0.000	0.000	0.000
173	I	174	GLN	0	-0.043	-0.006	45.846	-0.002	-0.002	0.000	0.000	0.000	0.000
174	I	175	HIS	0	-0.010	0.000	40.712	-0.003	-0.003	0.000	0.000	0.000	0.000
175	I	176	ALA	0	-0.020	-0.017	44.172	-0.002	-0.002	0.000	0.000	0.000	0.000
176	I	177	ASN	0	-0.101	-0.050	46.963	0.001	0.001	0.000	0.000	0.000	0.000
177	I	178	LEU	0	0.042	0.005	49.025	0.002	0.002	0.000	0.000	0.000	0.000
178	I	179	ASP	-1	-0.819	-0.891	50.784	-0.032	-0.032	0.000	0.000	0.000	0.000
179	I	180	SER	0	-0.072	-0.048	53.833	0.001	0.001	0.000	0.000	0.000	0.000
180	I	181	CYS	0	-0.022	0.014	55.278	0.001	0.001	0.000	0.000	0.000	0.000
181	I	182	LYS	1	0.849	0.912	57.722	0.019	0.019	0.000	0.000	0.000	0.000
182	I	183	ARG	1	0.802	0.900	60.975	0.017	0.017	0.000	0.000	0.000	0.000
183	I	184	VAL	0	-0.002	0.012	63.696	0.000	0.000	0.000	0.000	0.000	0.000
184	I	185	LEU	0	-0.001	-0.005	65.158	0.001	0.001	0.000	0.000	0.000	0.000
185	I	186	ASN	0	0.077	0.052	68.975	-0.001	-0.001	0.000	0.000	0.000	0.000
186	I	187	VAL	0	-0.016	-0.018	70.296	0.000	0.000	0.000	0.000	0.000	0.000
187	I	188	VAL	0	0.010	0.005	73.307	0.000	0.000	0.000	0.000	0.000	0.000
188	I	189	CYS	0	-0.074	-0.035	76.805	0.001	0.001	0.000	0.000	0.000	0.000
189	I	190	LYS	1	0.938	0.939	78.514	0.009	0.009	0.000	0.000	0.000	0.000
190	I	191	THR	0	0.030	0.006	79.941	0.000	0.000	0.000	0.000	0.000	0.000
191	I	192	CYS	0	0.021	0.016	75.448	0.000	0.000	0.000	0.000	0.000	0.000
192	I	193	GLY	0	0.056	0.052	78.359	0.000	0.000	0.000	0.000	0.000	0.000
193	I	194	GLN	0	-0.009	-0.025	76.612	0.000	0.000	0.000	0.000	0.000	0.000
194	I	195	GLN	0	-0.005	0.007	72.109	0.000	0.000	0.000	0.000	0.000	0.000
195	I	196	GLN	0	0.009	-0.001	70.682	0.000	0.000	0.000	0.000	0.000	0.000
196	I	197	THR	0	-0.035	-0.017	65.320	0.000	0.000	0.000	0.000	0.000	0.000
197	I	198	THR	0	-0.001	-0.002	63.513	0.000	0.000	0.000	0.000	0.000	0.000
198	I	199	LEU	0	0.002	0.006	60.782	-0.001	-0.001	0.000	0.000	0.000	0.000
199	I	200	LYS	1	0.924	0.942	57.178	0.027	0.027	0.000	0.000	0.000	0.000
200	I	201	GLY	0	0.053	0.044	54.451	0.000	0.000	0.000	0.000	0.000	0.000
201	I	202	VAL	0	0.050	0.009	51.464	0.001	0.001	0.000	0.000	0.000	0.000
202	I	203	GLU	-1	-0.921	-0.965	54.470	-0.020	-0.020	0.000	0.000	0.000	0.000
203	I	204	ALA	0	-0.029	-0.014	57.788	0.001	0.001	0.000	0.000	0.000	0.000
204	I	205	VAL	0	0.031	0.019	54.653	0.001	0.001	0.000	0.000	0.000	0.000
205	I	206	MET	0	0.006	0.016	53.812	0.001	0.001	0.000	0.000	0.000	0.000
206	I	207	TYR	0	0.015	0.016	58.044	0.000	0.000	0.000	0.000	0.000	0.000
207	I	208	MET	0	0.004	0.015	60.049	0.000	0.000	0.000	0.000	0.000	0.000
208	I	209	GLY	0	-0.047	-0.028	62.019	0.000	0.000	0.000	0.000	0.000	0.000
209	I	210	THR	0	-0.033	-0.022	64.968	0.001	0.001	0.000	0.000	0.000	0.000
210	I	211	LEU	0	0.069	0.057	62.441	-0.001	-0.001	0.000	0.000	0.000	0.000
211	I	212	SER	0	0.003	0.028	64.818	0.000	0.000	0.000	0.000	0.000	0.000
212	I	213	TYR	0	-0.003	-0.050	65.044	0.000	0.000	0.000	0.000	0.000	0.000
213	I	214	GLU	-1	-0.839	-0.928	66.923	-0.009	-0.009	0.000	0.000	0.000	0.000
214	I	215	GLN	0	-0.041	-0.038	70.530	0.000	0.000	0.000	0.000	0.000	0.000
215	I	216	PHE	0	-0.023	-0.007	64.906	0.000	0.000	0.000	0.000	0.000	0.000
216	I	217	LYS	1	0.850	0.942	67.350	0.012	0.012	0.000	0.000	0.000	0.000
217	I	218	LYS	1	0.876	0.950	71.486	0.008	0.008	0.000	0.000	0.000	0.000
218	I	219	GLY	0	0.019	0.018	73.319	0.000	0.000	0.000	0.000	0.000	0.000
219	I	220	VAL	0	-0.053	-0.017	69.468	0.001	0.001	0.000	0.000	0.000	0.000
220	I	221	GLN	0	-0.013	-0.020	72.856	0.000	0.000	0.000	0.000	0.000	0.000
221	I	222	ILE	0	-0.019	-0.008	69.166	0.000	0.000	0.000	0.000	0.000	0.000
222	I	223	PRO	0	0.036	0.028	70.434	0.000	0.000	0.000	0.000	0.000	0.000
223	I	224	CYS	0	-0.018	-0.005	71.510	-0.001	-0.001	0.000	0.000	0.000	0.000
224	I	225	THR	0	0.084	0.016	71.376	0.000	0.000	0.000	0.000	0.000	0.000
225	I	226	CYS	0	-0.068	0.008	73.454	0.000	0.000	0.000	0.000	0.000	0.000
226	I	227	GLY	0	0.041	0.022	76.153	0.000	0.000	0.000	0.000	0.000	0.000
227	I	228	LYS	1	0.890	0.930	77.502	0.009	0.009	0.000	0.000	0.000	0.000
228	I	229	GLN	0	0.037	0.008	74.525	0.000	0.000	0.000	0.000	0.000	0.000
229	I	230	ALA	0	-0.021	0.001	74.456	0.000	0.000	0.000	0.000	0.000	0.000
230	I	231	THR	0	0.003	-0.008	75.022	0.000	0.000	0.000	0.000	0.000	0.000
231	I	232	LYS	1	0.923	0.979	66.276	0.013	0.013	0.000	0.000	0.000	0.000
232	I	233	TYR	0	0.075	0.033	71.542	0.001	0.001	0.000	0.000	0.000	0.000
233	I	234	LEU	0	-0.037	-0.001	65.950	0.000	0.000	0.000	0.000	0.000	0.000
234	I	235	VAL	0	-0.021	-0.009	69.637	0.000	0.000	0.000	0.000	0.000	0.000
235	I	236	GLN	0	0.025	0.004	66.751	-0.001	-0.001	0.000	0.000	0.000	0.000
236	I	237	GLN	0	-0.024	-0.012	61.087	0.000	0.000	0.000	0.000	0.000	0.000
237	I	238	GLU	-1	-0.847	-0.908	61.886	-0.019	-0.019	0.000	0.000	0.000	0.000
238	I	239	SER	0	0.035	-0.003	57.758	-0.001	-0.001	0.000	0.000	0.000	0.000
239	I	240	PRO	0	0.032	0.039	54.512	0.001	0.001	0.000	0.000	0.000	0.000
240	I	241	PHE	0	0.001	0.001	52.901	0.001	0.001	0.000	0.000	0.000	0.000
241	I	242	VAL	0	-0.006	0.012	57.984	-0.001	-0.001	0.000	0.000	0.000	0.000
242	I	243	MET	0	-0.022	-0.004	54.046	0.000	0.000	0.000	0.000	0.000	0.000
243	I	244	MET	0	-0.080	-0.023	58.417	-0.001	-0.001	0.000	0.000	0.000	0.000
244	I	245	SER	0	0.028	-0.011	57.793	0.000	0.000	0.000	0.000	0.000	0.000
245	I	246	ALA	0	-0.009	-0.030	60.595	0.000	0.000	0.000	0.000	0.000	0.000
246	I	247	PRO	0	0.010	0.007	61.690	0.000	0.000	0.000	0.000	0.000	0.000
247	I	248	PRO	0	0.009	0.012	59.924	0.000	0.000	0.000	0.000	0.000	0.000
248	I	249	ALA	0	0.007	0.013	62.787	0.000	0.000	0.000	0.000	0.000	0.000
249	I	250	GLN	0	-0.034	-0.018	65.882	0.000	0.000	0.000	0.000	0.000	0.000
250	I	251	TYR	0	0.015	0.007	65.501	0.000	0.000	0.000	0.000	0.000	0.000
251	I	252	GLU	-1	-0.842	-0.904	67.108	-0.002	-0.002	0.000	0.000	0.000	0.000
252	I	253	LEU	0	0.004	0.013	62.444	-0.001	-0.001	0.000	0.000	0.000	0.000
253	I	254	LYS	1	0.827	0.894	66.656	0.004	0.004	0.000	0.000	0.000	0.000
254	I	255	HIS	0	0.014	-0.013	64.598	0.000	0.000	0.000	0.000	0.000	0.000
255	I	256	GLY	0	0.018	0.018	64.967	0.000	0.000	0.000	0.000	0.000	0.000
256	I	257	THR	0	-0.072	-0.045	65.975	0.000	0.000	0.000	0.000	0.000	0.000
257	I	258	PHE	0	-0.034	-0.021	60.656	0.000	0.000	0.000	0.000	0.000	0.000
258	I	259	THR	0	-0.008	0.003	56.801	0.001	0.001	0.000	0.000	0.000	0.000
259	I	260	CYS	0	-0.021	-0.016	55.633	0.000	0.000	0.000	0.000	0.000	0.000
260	I	261	ALA	0	-0.008	0.008	57.851	-0.001	-0.001	0.000	0.000	0.000	0.000
261	I	262	SER	0	0.028	0.013	54.999	0.000	0.000	0.000	0.000	0.000	0.000
262	I	263	GLU	-1	-0.836	-0.912	56.757	-0.001	-0.001	0.000	0.000	0.000	0.000
263	I	264	TYR	0	-0.021	-0.020	54.339	0.000	0.000	0.000	0.000	0.000	0.000
264	I	265	THR	0	-0.006	-0.004	57.899	0.000	0.000	0.000	0.000	0.000	0.000
265	I	266	GLY	0	0.019	-0.008	58.156	0.001	0.001	0.000	0.000	0.000	0.000
266	I	267	ASN	0	-0.019	-0.013	58.330	-0.001	-0.001	0.000	0.000	0.000	0.000
267	I	268	TYR	0	0.021	0.010	57.062	0.000	0.000	0.000	0.000	0.000	0.000
268	I	269	GLN	0	-0.028	0.004	55.271	0.000	0.000	0.000	0.000	0.000	0.000
269	I	270	CYS	0	-0.007	-0.007	53.689	0.000	0.000	0.000	0.000	0.000	0.000
270	I	271	GLY	0	0.048	0.022	53.976	0.000	0.000	0.000	0.000	0.000	0.000
271	I	272	HIS	0	-0.072	-0.045	51.457	0.000	0.000	0.000	0.000	0.000	0.000
272	I	273	TYR	0	0.024	0.010	51.924	0.000	0.000	0.000	0.000	0.000	0.000
273	I	274	LYS	1	0.877	0.933	53.228	-0.001	-0.001	0.000	0.000	0.000	0.000
274	I	275	HIS	0	0.017	0.006	53.129	-0.001	-0.001	0.000	0.000	0.000	0.000
275	I	276	ILE	0	0.016	0.011	55.245	0.001	0.001	0.000	0.000	0.000	0.000
276	I	277	THR	0	-0.024	-0.004	55.744	-0.001	-0.001	0.000	0.000	0.000	0.000
277	I	278	SER	0	0.054	0.037	58.486	0.001	0.001	0.000	0.000	0.000	0.000
278	I	279	LYS	1	0.881	0.951	55.646	0.008	0.008	0.000	0.000	0.000	0.000
279	I	280	GLU	-1	-0.707	-0.820	60.551	-0.003	-0.003	0.000	0.000	0.000	0.000
280	I	281	THR	0	-0.011	-0.005	62.658	0.000	0.000	0.000	0.000	0.000	0.000
281	I	282	LEU	0	0.006	0.016	62.314	-0.001	-0.001	0.000	0.000	0.000	0.000
282	I	283	TYR	0	-0.107	-0.088	56.255	0.001	0.001	0.000	0.000	0.000	0.000
283	I	284	CYS	0	0.009	0.004	58.270	-0.001	-0.001	0.000	0.000	0.000	0.000
284	I	285	ILE	0	-0.014	-0.009	51.526	0.001	0.001	0.000	0.000	0.000	0.000
285	I	286	ASP	-1	-0.790	-0.869	53.233	0.002	0.002	0.000	0.000	0.000	0.000
286	I	287	GLY	0	0.055	0.027	48.957	0.002	0.002	0.000	0.000	0.000	0.000
287	I	288	ALA	0	-0.040	-0.030	48.192	-0.001	-0.001	0.000	0.000	0.000	0.000
288	I	289	LEU	0	-0.024	0.008	49.843	0.000	0.000	0.000	0.000	0.000	0.000
289	I	290	LEU	0	0.023	0.014	53.701	-0.001	-0.001	0.000	0.000	0.000	0.000
290	I	291	THR	0	-0.031	-0.014	55.973	0.001	0.001	0.000	0.000	0.000	0.000
291	I	292	LYS	1	0.841	0.915	59.312	0.000	0.000	0.000	0.000	0.000	0.000
292	I	293	SER	0	0.012	-0.013	62.357	0.001	0.001	0.000	0.000	0.000	0.000
293	I	294	SER	0	0.024	0.016	65.584	0.000	0.000	0.000	0.000	0.000	0.000
294	I	295	GLU	-1	-0.907	-0.940	68.364	-0.003	-0.003	0.000	0.000	0.000	0.000
295	I	296	TYR	0	-0.020	-0.047	61.771	0.001	0.001	0.000	0.000	0.000	0.000
296	I	297	LYS	1	0.856	0.921	66.838	0.002	0.002	0.000	0.000	0.000	0.000
297	I	298	GLY	0	0.055	0.040	64.380	0.001	0.001	0.000	0.000	0.000	0.000
298	I	299	PRO	0	-0.045	-0.016	62.012	-0.001	-0.001	0.000	0.000	0.000	0.000
299	I	300	ILE	0	0.010	0.013	60.897	0.000	0.000	0.000	0.000	0.000	0.000
300	I	301	THR	0	-0.027	-0.022	57.597	0.000	0.000	0.000	0.000	0.000	0.000
301	I	302	ASP	-1	-0.752	-0.875	55.650	-0.011	-0.011	0.000	0.000	0.000	0.000
302	I	303	VAL	0	-0.016	-0.010	58.855	0.001	0.001	0.000	0.000	0.000	0.000
303	I	304	PHE	0	0.021	0.000	53.968	-0.001	-0.001	0.000	0.000	0.000	0.000
304	I	305	TYR	0	0.010	-0.031	58.673	0.001	0.001	0.000	0.000	0.000	0.000
305	I	306	LYS	1	0.834	0.916	57.575	0.017	0.017	0.000	0.000	0.000	0.000
306	I	307	GLU	-1	-0.796	-0.868	60.133	-0.013	-0.013	0.000	0.000	0.000	0.000
307	I	308	ASN	0	-0.008	-0.013	60.414	-0.001	-0.001	0.000	0.000	0.000	0.000
308	I	309	SER	0	-0.021	-0.034	62.190	0.000	0.000	0.000	0.000	0.000	0.000
309	I	310	TYR	0	0.037	0.025	65.078	0.001	0.001	0.000	0.000	0.000	0.000
310	I	311	THR	0	-0.002	-0.017	68.059	-0.001	-0.001	0.000	0.000	0.000	0.000
311	I	312	THR	0	-0.016	0.008	71.046	0.001	0.001	0.000	0.000	0.000	0.000
312	I	313	THR	0	-0.042	-0.031	73.809	0.000	0.000	0.000	0.000	0.000	0.000
313	I	314	ILE	-1	-0.929	-0.948	76.252	-0.011	-0.011	0.000	0.000	0.000	0.000
314	I	601	HOH	0	-0.018	-0.014	56.906	0.000	0.000	0.000	0.000	0.000	0.000
315	I	602	HOH	0	-0.017	-0.009	69.689	0.000	0.000	0.000	0.000	0.000	0.000

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Support

Interactive mode: IFIE and PIEDA for fragment #1(I:2:VAL )