FMO DATABASE

FMODB ID: 4J9VN

Calculation Name: 3CL6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CL6

Chain ID: A

ChEMBL ID:

UniProt ID: Q3KFK7

Base Structure: X-ray

Registration Date: 2023-09-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	302
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4769276.793622
FMO2-HF: Nuclear repulsion	4646196.985152
FMO2-HF: Total energy	-123079.808469
FMO2-MP2: Total energy	-123437.37192

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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

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

Summations of interaction energy for fragment #1(A:3: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.
-1.71	1.544	0.235	-1.405	-2.084	0

Interaction energy analysis for fragmet #1(A:3:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.035 / q_NPA : -0.021

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].
3	A	5	TYR	0	-0.026	-0.025	2.740	-0.485	2.625	0.228	-1.370	-1.968
4	A	6	PRO	0	0.037	0.021	3.904	-0.059	0.085	0.007	-0.035	-0.116
5	A	7	ARG	1	0.870	0.939	7.428	0.302	0.302	0.000	0.000	0.000
6	A	8	ASP	-1	-0.763	-0.882	8.620	-0.733	-0.733	0.000	0.000	0.000
7	A	9	LEU	0	-0.096	-0.058	9.133	0.115	0.115	0.000	0.000	0.000
8	A	10	ILE	0	-0.044	-0.017	11.340	0.066	0.066	0.000	0.000	0.000
9	A	11	GLY	0	0.086	0.057	14.211	0.061	0.061	0.000	0.000	0.000
10	A	12	TYR	0	-0.049	-0.065	16.573	-0.034	-0.034	0.000	0.000	0.000
11	A	13	GLY	0	0.003	0.005	18.248	0.010	0.010	0.000	0.000	0.000
12	A	14	SER	0	-0.057	-0.035	19.124	0.017	0.017	0.000	0.000	0.000
13	A	15	ASN	0	-0.082	-0.039	22.198	0.039	0.039	0.000	0.000	0.000
14	A	16	PRO	0	0.063	0.045	23.893	-0.017	-0.017	0.000	0.000	0.000
15	A	17	PRO	0	-0.004	0.011	24.206	0.014	0.014	0.000	0.000	0.000
16	A	18	HIS	0	0.055	0.016	27.204	0.006	0.006	0.000	0.000	0.000
17	A	19	PRO	0	0.038	0.038	30.381	-0.006	-0.006	0.000	0.000	0.000
18	A	20	HIS	1	0.886	0.939	31.612	0.145	0.145	0.000	0.000	0.000
19	A	21	TRP	0	0.020	0.016	30.452	-0.001	-0.001	0.000	0.000	0.000
20	A	22	PRO	0	0.049	0.015	36.479	0.005	0.005	0.000	0.000	0.000
21	A	23	GLY	0	-0.014	-0.009	40.007	0.002	0.002	0.000	0.000	0.000
22	A	24	LYS	1	0.896	0.945	40.360	0.084	0.084	0.000	0.000	0.000
23	A	25	ALA	0	0.004	0.022	38.295	0.002	0.002	0.000	0.000	0.000
24	A	26	ARG	1	0.889	0.938	37.387	0.066	0.066	0.000	0.000	0.000
25	A	27	ILE	0	0.000	0.007	34.235	-0.003	-0.003	0.000	0.000	0.000
26	A	28	ALA	0	-0.004	0.011	33.599	0.004	0.004	0.000	0.000	0.000
27	A	29	LEU	0	-0.007	-0.003	34.213	-0.001	-0.001	0.000	0.000	0.000
28	A	30	SER	0	0.012	0.014	32.961	-0.001	-0.001	0.000	0.000	0.000
29	A	31	PHE	0	0.039	0.005	34.571	0.001	0.001	0.000	0.000	0.000
30	A	32	VAL	0	0.014	0.007	32.594	-0.002	-0.002	0.000	0.000	0.000
31	A	33	LEU	0	-0.041	-0.019	35.914	0.005	0.005	0.000	0.000	0.000
32	A	34	ASN	0	-0.060	-0.045	33.328	-0.005	-0.005	0.000	0.000	0.000
33	A	35	TYR	0	0.004	-0.015	36.590	0.006	0.006	0.000	0.000	0.000
34	A	36	GLU	-1	-0.695	-0.863	34.042	-0.052	-0.052	0.000	0.000	0.000
35	A	37	GLU	-1	-0.850	-0.913	38.012	-0.036	-0.036	0.000	0.000	0.000
36	A	38	GLY	0	-0.005	0.000	41.400	-0.001	-0.001	0.000	0.000	0.000
37	A	39	GLY	0	0.035	0.009	38.537	0.000	0.000	0.000	0.000	0.000
38	A	40	GLU	-1	-0.842	-0.904	36.572	-0.029	-0.029	0.000	0.000	0.000
39	A	41	ARG	1	0.789	0.867	32.716	0.009	0.009	0.000	0.000	0.000
40	A	42	ASN	0	0.004	-0.042	37.365	0.003	0.003	0.000	0.000	0.000
41	A	43	ILE	0	0.039	0.039	40.667	-0.001	-0.001	0.000	0.000	0.000
42	A	44	LEU	0	-0.065	-0.030	42.229	0.000	0.000	0.000	0.000	0.000
43	A	45	HIS	0	-0.127	-0.076	39.843	-0.002	-0.002	0.000	0.000	0.000
44	A	46	GLY	0	0.023	0.026	40.037	-0.003	-0.003	0.000	0.000	0.000
45	A	47	ASP	-1	-0.768	-0.836	36.185	-0.021	-0.021	0.000	0.000	0.000
46	A	48	LYS	1	0.878	0.914	32.435	-0.010	-0.010	0.000	0.000	0.000
47	A	49	GLU	-1	-0.845	-0.892	33.701	0.009	0.009	0.000	0.000	0.000
48	A	50	SER	0	0.020	0.020	38.459	-0.003	-0.003	0.000	0.000	0.000
49	A	51	GLU	-1	-0.729	-0.838	35.093	-0.016	-0.016	0.000	0.000	0.000
50	A	52	ALA	0	-0.058	-0.051	35.432	0.003	0.003	0.000	0.000	0.000
51	A	53	PHE	0	-0.020	-0.003	29.935	0.002	0.002	0.000	0.000	0.000
52	A	54	LEU	0	-0.007	0.003	32.789	-0.003	-0.003	0.000	0.000	0.000
53	A	55	SER	0	0.060	0.024	36.530	-0.002	-0.002	0.000	0.000	0.000
54	A	56	GLU	-1	-0.739	-0.863	40.135	-0.015	-0.015	0.000	0.000	0.000
55	A	57	MET	0	-0.077	-0.017	42.031	0.002	0.002	0.000	0.000	0.000
56	A	58	VAL	0	0.051	0.015	38.841	0.001	0.001	0.000	0.000	0.000
57	A	59	SER	0	-0.036	-0.011	37.730	0.001	0.001	0.000	0.000	0.000
58	A	60	ALA	0	-0.043	-0.015	39.091	0.003	0.003	0.000	0.000	0.000
59	A	61	GLN	0	0.008	0.002	34.789	0.002	0.002	0.000	0.000	0.000
60	A	62	PRO	0	-0.004	0.002	34.055	-0.002	-0.002	0.000	0.000	0.000
61	A	63	LEU	0	-0.012	0.005	37.393	0.004	0.004	0.000	0.000	0.000
62	A	64	GLN	0	0.043	-0.003	36.116	-0.003	-0.003	0.000	0.000	0.000
63	A	65	GLY	0	-0.006	-0.010	39.862	0.001	0.001	0.000	0.000	0.000
64	A	66	GLU	-1	-0.911	-0.948	42.337	0.006	0.006	0.000	0.000	0.000
65	A	67	ARG	1	0.835	0.881	43.089	0.007	0.007	0.000	0.000	0.000
66	A	68	ASN	0	0.035	0.019	42.198	0.001	0.001	0.000	0.000	0.000
67	A	69	MET	0	0.046	0.013	45.071	-0.002	-0.002	0.000	0.000	0.000
68	A	70	SER	0	0.016	-0.001	46.616	-0.002	-0.002	0.000	0.000	0.000
69	A	71	MET	0	0.005	0.008	39.907	-0.003	-0.003	0.000	0.000	0.000
70	A	72	GLU	-1	-0.740	-0.826	43.967	-0.013	-0.013	0.000	0.000	0.000
71	A	73	SER	0	-0.022	0.002	45.397	-0.002	-0.002	0.000	0.000	0.000
72	A	74	LEU	0	-0.043	-0.037	44.069	-0.002	-0.002	0.000	0.000	0.000
73	A	75	TYR	0	0.012	-0.014	37.434	-0.003	-0.003	0.000	0.000	0.000
74	A	76	GLU	-1	-0.836	-0.915	43.802	-0.021	-0.021	0.000	0.000	0.000
75	A	77	TYR	0	-0.021	0.001	46.742	-0.001	-0.001	0.000	0.000	0.000
76	A	78	GLY	0	0.037	0.011	44.076	-0.001	-0.001	0.000	0.000	0.000
77	A	79	SER	0	0.016	0.017	45.094	-0.001	-0.001	0.000	0.000	0.000
78	A	80	ARG	1	0.873	0.929	46.500	0.019	0.019	0.000	0.000	0.000
79	A	81	ALA	0	-0.064	-0.035	49.133	0.000	0.000	0.000	0.000	0.000
80	A	82	GLY	0	-0.043	-0.016	46.369	-0.001	-0.001	0.000	0.000	0.000
81	A	83	VAL	0	0.088	0.033	44.449	-0.002	-0.002	0.000	0.000	0.000
82	A	84	TRP	0	0.008	0.002	46.235	-0.003	-0.003	0.000	0.000	0.000
83	A	85	ARG	1	0.840	0.916	48.777	0.026	0.026	0.000	0.000	0.000
84	A	86	ILE	0	0.051	0.027	42.656	0.000	0.000	0.000	0.000	0.000
85	A	87	LEU	0	0.018	0.007	44.410	-0.002	-0.002	0.000	0.000	0.000
86	A	88	LYS	1	0.898	0.948	47.087	0.032	0.032	0.000	0.000	0.000
87	A	89	LEU	0	-0.003	0.020	45.588	0.000	0.000	0.000	0.000	0.000
88	A	90	PHE	0	0.052	0.008	41.120	0.000	0.000	0.000	0.000	0.000
89	A	91	LYS	1	0.958	0.982	46.403	0.042	0.042	0.000	0.000	0.000
90	A	92	ALA	0	-0.052	-0.020	49.388	0.000	0.000	0.000	0.000	0.000
91	A	93	PHE	0	-0.019	-0.008	47.408	0.001	0.001	0.000	0.000	0.000
92	A	94	ASP	-1	-0.939	-0.970	47.905	-0.057	-0.057	0.000	0.000	0.000
93	A	95	ILE	0	-0.078	-0.018	41.933	-0.003	-0.003	0.000	0.000	0.000
94	A	96	PRO	0	0.002	0.002	40.770	0.002	0.002	0.000	0.000	0.000
95	A	97	LEU	0	-0.003	-0.011	39.560	-0.001	-0.001	0.000	0.000	0.000
96	A	98	THR	0	-0.021	-0.023	33.956	-0.002	-0.002	0.000	0.000	0.000
97	A	99	ILE	0	-0.020	-0.031	36.726	0.003	0.003	0.000	0.000	0.000
98	A	100	PHE	0	0.034	0.022	29.916	-0.004	-0.004	0.000	0.000	0.000
99	A	101	ALA	0	0.015	0.002	34.655	0.007	0.007	0.000	0.000	0.000
100	A	102	VAL	0	-0.023	0.005	34.277	-0.004	-0.004	0.000	0.000	0.000
101	A	103	ALA	0	0.023	0.020	36.045	0.004	0.004	0.000	0.000	0.000
102	A	104	MET	0	0.015	0.019	37.859	0.004	0.004	0.000	0.000	0.000
103	A	105	ALA	0	-0.038	-0.016	39.222	0.003	0.003	0.000	0.000	0.000
104	A	106	ALA	0	-0.005	-0.018	40.456	0.002	0.002	0.000	0.000	0.000
105	A	107	GLN	0	0.024	0.010	42.156	0.002	0.002	0.000	0.000	0.000
106	A	108	ARG	1	0.844	0.922	42.457	0.033	0.033	0.000	0.000	0.000
107	A	109	HIS	0	-0.057	-0.019	45.497	0.002	0.002	0.000	0.000	0.000
108	A	110	PRO	0	0.106	0.054	46.518	-0.002	-0.002	0.000	0.000	0.000
109	A	111	ASP	-1	-0.836	-0.913	47.559	-0.039	-0.039	0.000	0.000	0.000
110	A	112	VAL	0	-0.040	-0.019	45.198	-0.001	-0.001	0.000	0.000	0.000
111	A	113	ILE	0	0.025	0.020	41.807	-0.002	-0.002	0.000	0.000	0.000
112	A	114	ARG	1	0.910	0.938	45.188	0.039	0.039	0.000	0.000	0.000
113	A	115	ALA	0	-0.064	-0.026	47.958	-0.001	-0.001	0.000	0.000	0.000
114	A	116	MET	0	-0.053	-0.023	42.671	-0.001	-0.001	0.000	0.000	0.000
115	A	117	VAL	0	0.049	0.030	43.509	-0.002	-0.002	0.000	0.000	0.000
116	A	118	ALA	0	-0.033	-0.014	45.569	-0.001	-0.001	0.000	0.000	0.000
117	A	119	ALA	0	-0.098	-0.043	46.915	0.001	0.001	0.000	0.000	0.000
118	A	120	GLY	0	0.026	0.025	45.534	0.000	0.000	0.000	0.000	0.000
119	A	121	HIS	0	0.000	0.004	41.543	-0.006	-0.006	0.000	0.000	0.000
120	A	122	GLU	-1	-0.729	-0.816	34.610	-0.107	-0.107	0.000	0.000	0.000
121	A	123	ILE	0	-0.010	-0.007	38.142	0.002	0.002	0.000	0.000	0.000
122	A	124	CYS	0	-0.060	-0.013	31.857	-0.006	-0.006	0.000	0.000	0.000
123	A	125	SER	0	0.012	0.002	31.785	0.010	0.010	0.000	0.000	0.000
124	A	126	HIS	1	0.762	0.854	30.496	0.068	0.068	0.000	0.000	0.000
125	A	127	GLY	0	0.060	0.036	31.290	0.004	0.004	0.000	0.000	0.000
126	A	128	TYR	0	-0.001	-0.001	31.849	0.005	0.005	0.000	0.000	0.000
127	A	129	ARG	1	0.793	0.840	33.202	0.038	0.038	0.000	0.000	0.000
128	A	130	TRP	0	0.018	-0.004	32.574	-0.002	-0.002	0.000	0.000	0.000
129	A	131	ILE	0	-0.018	-0.032	30.299	0.007	0.007	0.000	0.000	0.000
130	A	132	ASP	-1	-0.921	-0.967	25.434	-0.030	-0.030	0.000	0.000	0.000
131	A	133	TYR	0	0.008	-0.029	25.072	0.005	0.005	0.000	0.000	0.000
132	A	134	GLN	0	-0.051	-0.013	19.343	0.002	0.002	0.000	0.000	0.000
133	A	135	TYR	0	-0.013	-0.032	21.712	0.005	0.005	0.000	0.000	0.000
134	A	136	MET	0	-0.078	0.002	23.992	0.004	0.004	0.000	0.000	0.000
135	A	137	ASP	-1	-0.812	-0.902	24.013	-0.053	-0.053	0.000	0.000	0.000
136	A	138	GLU	-1	-0.732	-0.865	21.052	-0.174	-0.174	0.000	0.000	0.000
137	A	139	ALA	0	-0.032	-0.013	24.270	-0.008	-0.008	0.000	0.000	0.000
138	A	140	GLN	0	0.029	0.008	27.739	-0.002	-0.002	0.000	0.000	0.000
139	A	141	GLU	-1	-0.821	-0.897	23.433	-0.113	-0.113	0.000	0.000	0.000
140	A	142	ARG	1	0.776	0.869	23.812	0.142	0.142	0.000	0.000	0.000
141	A	143	GLU	-1	-0.956	-0.979	28.163	-0.058	-0.058	0.000	0.000	0.000
142	A	144	HIS	0	0.047	0.025	30.383	-0.001	-0.001	0.000	0.000	0.000
143	A	145	MET	0	-0.036	-0.002	25.350	-0.001	-0.001	0.000	0.000	0.000
144	A	146	LEU	0	0.013	-0.002	30.781	0.000	0.000	0.000	0.000	0.000
145	A	147	GLU	-1	-0.874	-0.939	33.275	-0.057	-0.057	0.000	0.000	0.000
146	A	148	ALA	0	-0.048	-0.034	33.197	0.003	0.003	0.000	0.000	0.000
147	A	149	ILE	0	-0.014	0.000	31.301	0.002	0.002	0.000	0.000	0.000
148	A	150	ARG	1	0.930	0.995	35.607	0.075	0.075	0.000	0.000	0.000
149	A	151	ILE	0	0.027	0.011	38.812	0.002	0.002	0.000	0.000	0.000
150	A	152	LEU	0	-0.001	-0.002	35.709	0.003	0.003	0.000	0.000	0.000
151	A	153	THR	0	-0.038	-0.021	38.563	-0.001	-0.001	0.000	0.000	0.000
152	A	154	GLU	-1	-1.006	-0.987	40.821	-0.052	-0.052	0.000	0.000	0.000
153	A	155	LEU	0	-0.066	-0.028	42.762	0.003	0.003	0.000	0.000	0.000
154	A	156	THR	0	-0.086	-0.077	40.995	0.001	0.001	0.000	0.000	0.000
155	A	157	GLY	0	-0.004	0.013	43.808	0.001	0.001	0.000	0.000	0.000
156	A	158	GLU	-1	-0.969	-0.984	40.580	-0.086	-0.086	0.000	0.000	0.000
157	A	159	ARG	1	0.756	0.857	31.486	0.127	0.127	0.000	0.000	0.000
158	A	160	PRO	0	0.006	0.013	34.015	-0.002	-0.002	0.000	0.000	0.000
159	A	161	LEU	0	0.017	-0.004	32.918	-0.006	-0.006	0.000	0.000	0.000
160	A	162	GLY	0	0.044	0.020	30.035	-0.011	-0.011	0.000	0.000	0.000
161	A	163	TRP	0	0.021	-0.002	26.220	0.013	0.013	0.000	0.000	0.000
162	A	164	TYR	0	-0.006	-0.016	25.790	-0.002	-0.002	0.000	0.000	0.000
163	A	165	THR	0	0.052	0.032	25.456	0.010	0.010	0.000	0.000	0.000
164	A	166	GLY	0	-0.029	-0.015	25.989	0.013	0.013	0.000	0.000	0.000
165	A	167	ARG	1	0.803	0.929	24.624	0.033	0.033	0.000	0.000	0.000
166	A	168	THR	0	0.039	0.021	20.896	0.003	0.003	0.000	0.000	0.000
167	A	169	GLY	0	0.032	0.017	20.561	0.018	0.018	0.000	0.000	0.000
168	A	170	PRO	0	-0.048	-0.027	15.985	-0.022	-0.022	0.000	0.000	0.000
169	A	171	ASN	0	-0.002	-0.002	16.896	-0.049	-0.049	0.000	0.000	0.000
170	A	172	THR	0	-0.007	-0.023	19.475	-0.015	-0.015	0.000	0.000	0.000
171	A	173	ARG	1	0.819	0.861	17.599	0.285	0.285	0.000	0.000	0.000
172	A	174	ARG	1	0.798	0.882	17.303	0.242	0.242	0.000	0.000	0.000
173	A	175	LEU	0	-0.003	-0.006	19.639	-0.002	-0.002	0.000	0.000	0.000
174	A	176	VAL	0	-0.008	-0.013	23.210	0.005	0.005	0.000	0.000	0.000
175	A	177	MET	0	-0.067	-0.024	18.080	0.004	0.004	0.000	0.000	0.000
176	A	178	GLU	-1	-0.792	-0.868	22.623	-0.205	-0.205	0.000	0.000	0.000
177	A	179	GLU	-1	-0.800	-0.863	24.137	-0.131	-0.131	0.000	0.000	0.000
178	A	180	GLY	0	-0.015	-0.003	26.926	0.008	0.008	0.000	0.000	0.000
179	A	181	GLY	0	-0.052	-0.024	28.351	0.000	0.000	0.000	0.000	0.000
180	A	182	PHE	0	-0.049	-0.029	27.774	0.013	0.013	0.000	0.000	0.000
181	A	183	LEU	0	-0.039	-0.025	28.641	-0.010	-0.010	0.000	0.000	0.000
182	A	184	TYR	0	-0.023	-0.047	26.487	-0.010	-0.010	0.000	0.000	0.000
183	A	185	ASP	-1	-0.766	-0.849	22.697	-0.208	-0.208	0.000	0.000	0.000
184	A	186	CYS	0	-0.048	0.016	25.064	-0.003	-0.003	0.000	0.000	0.000
185	A	187	ASP	-1	-0.807	-0.882	22.236	-0.116	-0.116	0.000	0.000	0.000
186	A	188	THR	0	-0.041	-0.042	18.991	-0.006	-0.006	0.000	0.000	0.000
187	A	189	TYR	0	-0.030	-0.025	20.398	0.018	0.018	0.000	0.000	0.000
188	A	190	ASP	-1	-0.792	-0.869	17.752	-0.241	-0.241	0.000	0.000	0.000
189	A	191	ASP	-1	-0.807	-0.877	19.646	-0.236	-0.236	0.000	0.000	0.000
190	A	192	ASP	-1	-0.917	-0.955	22.170	-0.114	-0.114	0.000	0.000	0.000
191	A	193	LEU	0	-0.076	-0.059	24.537	0.014	0.014	0.000	0.000	0.000
192	A	194	PRO	0	-0.013	-0.010	24.088	-0.009	-0.009	0.000	0.000	0.000
193	A	195	TYR	0	-0.031	-0.018	17.827	-0.013	-0.013	0.000	0.000	0.000
194	A	196	TRP	0	-0.036	-0.027	21.716	0.013	0.013	0.000	0.000	0.000
195	A	197	GLU	-1	-0.745	-0.865	16.139	-0.475	-0.475	0.000	0.000	0.000
196	A	198	PRO	0	-0.021	-0.006	14.367	0.004	0.004	0.000	0.000	0.000
197	A	199	ASN	0	-0.070	-0.035	12.434	-0.174	-0.174	0.000	0.000	0.000
198	A	200	ASN	0	0.038	-0.002	15.660	0.051	0.051	0.000	0.000	0.000
199	A	201	PRO	0	0.012	0.017	17.590	0.007	0.007	0.000	0.000	0.000
200	A	202	THR	0	-0.018	-0.011	19.701	0.015	0.015	0.000	0.000	0.000
201	A	203	GLY	0	-0.014	0.003	22.009	0.020	0.020	0.000	0.000	0.000
202	A	204	LYS	1	0.907	0.944	23.194	0.211	0.211	0.000	0.000	0.000
203	A	205	PRO	0	-0.025	0.001	23.979	-0.016	-0.016	0.000	0.000	0.000
204	A	206	HIS	0	-0.001	-0.014	22.184	0.023	0.023	0.000	0.000	0.000
205	A	207	LEU	0	-0.038	-0.006	22.857	-0.021	-0.021	0.000	0.000	0.000
206	A	208	VAL	0	0.043	0.026	19.846	0.016	0.016	0.000	0.000	0.000
207	A	209	ILE	0	-0.003	-0.022	23.273	0.004	0.004	0.000	0.000	0.000
208	A	210	PRO	0	0.038	0.043	22.151	0.015	0.015	0.000	0.000	0.000
209	A	211	TYR	0	0.015	0.010	24.464	0.016	0.016	0.000	0.000	0.000
210	A	212	THR	0	0.003	-0.004	25.946	0.001	0.001	0.000	0.000	0.000
211	A	213	LEU	0	-0.003	-0.004	24.602	0.006	0.006	0.000	0.000	0.000
212	A	214	ASP	-1	-0.812	-0.886	28.129	-0.059	-0.059	0.000	0.000	0.000
213	A	215	THR	0	0.010	0.019	29.916	0.006	0.006	0.000	0.000	0.000
214	A	216	ASN	0	-0.029	-0.049	30.305	0.001	0.001	0.000	0.000	0.000
215	A	217	ASP	-1	-0.732	-0.855	33.476	-0.037	-0.037	0.000	0.000	0.000
216	A	218	MET	0	-0.015	-0.006	29.344	0.002	0.002	0.000	0.000	0.000
217	A	219	ARG	1	0.895	0.928	28.701	0.036	0.036	0.000	0.000	0.000
218	A	220	PHE	0	-0.065	-0.015	34.758	0.004	0.004	0.000	0.000	0.000
219	A	221	THR	0	-0.096	-0.042	36.787	0.002	0.002	0.000	0.000	0.000
220	A	222	GLN	0	0.011	0.006	29.929	-0.001	-0.001	0.000	0.000	0.000
221	A	223	VAL	0	0.018	0.007	32.180	0.001	0.001	0.000	0.000	0.000
222	A	224	GLN	0	0.018	0.024	30.825	-0.004	-0.004	0.000	0.000	0.000
223	A	225	GLY	0	0.023	-0.015	33.549	-0.004	-0.004	0.000	0.000	0.000
224	A	226	PHE	0	-0.023	0.002	34.853	0.003	0.003	0.000	0.000	0.000
225	A	227	ASN	0	-0.013	-0.006	39.021	0.003	0.003	0.000	0.000	0.000
226	A	228	LYS	1	0.799	0.875	42.456	0.016	0.016	0.000	0.000	0.000
227	A	229	GLY	0	0.045	0.001	42.876	-0.002	-0.002	0.000	0.000	0.000
228	A	230	ASP	-1	-0.791	-0.883	42.900	-0.024	-0.024	0.000	0.000	0.000
229	A	231	ASP	-1	-0.736	-0.846	39.880	-0.016	-0.016	0.000	0.000	0.000
230	A	232	PHE	0	0.005	0.012	35.718	-0.002	-0.002	0.000	0.000	0.000
231	A	233	PHE	0	-0.053	-0.026	38.984	-0.004	-0.004	0.000	0.000	0.000
232	A	234	GLU	-1	-0.821	-0.937	40.566	-0.033	-0.033	0.000	0.000	0.000
233	A	235	TYR	0	-0.074	-0.049	30.355	0.001	0.001	0.000	0.000	0.000
234	A	236	LEU	0	-0.038	-0.023	35.477	-0.005	-0.005	0.000	0.000	0.000
235	A	237	LYS	1	0.790	0.890	37.227	0.035	0.035	0.000	0.000	0.000
236	A	238	ASP	-1	-0.839	-0.911	35.941	-0.040	-0.040	0.000	0.000	0.000
237	A	239	ALA	0	-0.010	0.001	32.845	-0.003	-0.003	0.000	0.000	0.000
238	A	240	PHE	0	-0.012	-0.020	34.147	-0.006	-0.006	0.000	0.000	0.000
239	A	241	ASP	-1	-0.786	-0.865	36.653	-0.052	-0.052	0.000	0.000	0.000
240	A	242	VAL	0	0.005	0.006	31.812	-0.002	-0.002	0.000	0.000	0.000
241	A	243	LEU	0	0.048	0.018	29.691	-0.004	-0.004	0.000	0.000	0.000
242	A	244	TYR	0	-0.058	-0.046	33.579	-0.003	-0.003	0.000	0.000	0.000
243	A	245	ALA	0	-0.039	-0.017	36.254	-0.001	-0.001	0.000	0.000	0.000
244	A	246	GLU	-1	-0.829	-0.899	29.883	-0.106	-0.106	0.000	0.000	0.000
245	A	247	GLY	0	0.007	0.006	33.958	-0.006	-0.006	0.000	0.000	0.000
246	A	248	ALA	0	-0.109	-0.051	35.361	0.000	0.000	0.000	0.000	0.000
247	A	249	GLU	-1	-0.979	-0.986	34.391	-0.091	-0.091	0.000	0.000	0.000
248	A	250	ALA	0	-0.049	-0.033	30.092	-0.008	-0.008	0.000	0.000	0.000
249	A	251	PRO	0	-0.018	-0.003	31.557	0.000	0.000	0.000	0.000	0.000
250	A	252	LYS	1	0.903	0.948	27.443	0.117	0.117	0.000	0.000	0.000
251	A	253	MET	0	-0.071	-0.033	28.937	0.005	0.005	0.000	0.000	0.000
252	A	254	LEU	0	0.073	0.045	30.167	0.000	0.000	0.000	0.000	0.000
253	A	255	SER	0	0.020	0.017	29.450	0.000	0.000	0.000	0.000	0.000
254	A	256	ILE	0	0.011	0.015	31.966	0.005	0.005	0.000	0.000	0.000
255	A	257	GLY	0	0.009	0.015	33.285	-0.001	-0.001	0.000	0.000	0.000
256	A	258	LEU	0	-0.018	-0.008	34.179	0.007	0.007	0.000	0.000	0.000
257	A	259	HIS	1	0.863	0.920	33.485	0.045	0.045	0.000	0.000	0.000
258	A	260	CYS	0	0.005	0.010	38.696	0.003	0.003	0.000	0.000	0.000
259	A	261	ARG	1	0.787	0.862	36.283	0.035	0.035	0.000	0.000	0.000
260	A	262	LEU	0	-0.075	-0.012	37.553	0.003	0.003	0.000	0.000	0.000
261	A	263	ILE	0	0.020	0.010	40.561	0.003	0.003	0.000	0.000	0.000
262	A	264	GLY	0	0.033	0.026	42.663	0.000	0.000	0.000	0.000	0.000
263	A	265	ARG	1	0.841	0.919	45.351	0.019	0.019	0.000	0.000	0.000
264	A	266	PRO	0	0.021	0.005	47.220	-0.001	-0.001	0.000	0.000	0.000
265	A	267	ALA	0	-0.028	-0.019	48.010	-0.001	-0.001	0.000	0.000	0.000
266	A	268	ARG	1	0.834	0.910	42.190	0.020	0.020	0.000	0.000	0.000
267	A	269	LEU	0	0.021	0.018	44.782	-0.002	-0.002	0.000	0.000	0.000
268	A	270	ALA	0	0.010	0.007	46.426	-0.002	-0.002	0.000	0.000	0.000
269	A	271	ALA	0	-0.010	0.004	43.598	-0.001	-0.001	0.000	0.000	0.000
270	A	272	LEU	0	0.033	0.023	40.797	-0.002	-0.002	0.000	0.000	0.000
271	A	273	GLN	0	-0.053	-0.039	43.644	-0.002	-0.002	0.000	0.000	0.000
272	A	274	ARG	1	0.866	0.929	46.198	0.027	0.027	0.000	0.000	0.000
273	A	275	PHE	0	0.021	0.007	38.182	-0.001	-0.001	0.000	0.000	0.000
274	A	276	ILE	0	-0.012	0.002	43.116	-0.003	-0.003	0.000	0.000	0.000
275	A	277	GLU	-1	-0.858	-0.935	44.454	-0.036	-0.036	0.000	0.000	0.000
276	A	278	TYR	0	-0.072	-0.062	41.493	0.001	0.001	0.000	0.000	0.000
277	A	279	ALA	0	0.003	0.015	41.502	-0.001	-0.001	0.000	0.000	0.000
278	A	280	LYS	1	0.871	0.927	43.182	0.053	0.053	0.000	0.000	0.000
279	A	281	SER	0	-0.101	-0.038	46.234	0.000	0.000	0.000	0.000	0.000
280	A	282	HIS	1	0.841	0.933	43.204	0.052	0.052	0.000	0.000	0.000
281	A	283	GLU	-1	-0.870	-0.926	45.490	-0.055	-0.055	0.000	0.000	0.000
282	A	284	GLN	0	-0.067	-0.041	41.587	0.000	0.000	0.000	0.000	0.000
283	A	285	VAL	0	0.064	0.038	39.571	-0.004	-0.004	0.000	0.000	0.000
284	A	286	TRP	0	-0.013	-0.001	34.678	0.001	0.001	0.000	0.000	0.000
285	A	287	PHE	0	0.023	-0.004	38.302	-0.003	-0.003	0.000	0.000	0.000
286	A	288	THR	0	-0.020	-0.015	35.788	0.001	0.001	0.000	0.000	0.000
287	A	289	ARG	1	0.827	0.887	36.927	0.087	0.087	0.000	0.000	0.000
288	A	290	ARG	1	0.834	0.858	27.991	0.117	0.117	0.000	0.000	0.000
289	A	291	VAL	0	0.001	0.000	32.583	-0.009	-0.009	0.000	0.000	0.000
290	A	292	ASP	-1	-0.835	-0.890	34.322	-0.100	-0.100	0.000	0.000	0.000
291	A	293	ILE	0	-0.013	-0.006	30.396	-0.004	-0.004	0.000	0.000	0.000
292	A	294	ALA	0	0.034	0.013	30.403	-0.008	-0.008	0.000	0.000	0.000
293	A	295	ARG	1	0.931	0.959	31.351	0.105	0.105	0.000	0.000	0.000
294	A	296	HIS	0	-0.036	-0.014	33.099	0.002	0.002	0.000	0.000	0.000
295	A	297	TRP	0	0.039	0.009	26.040	0.009	0.009	0.000	0.000	0.000
296	A	298	HIS	0	-0.033	-0.014	30.412	-0.004	-0.004	0.000	0.000	0.000
297	A	299	ALA	0	-0.018	-0.006	31.578	-0.003	-0.003	0.000	0.000	0.000
298	A	300	THR	0	-0.081	-0.033	32.477	0.006	0.006	0.000	0.000	0.000
299	A	301	HIS	0	-0.092	-0.061	27.731	-0.006	-0.006	0.000	0.000	0.000
300	A	302	PRO	0	0.029	0.024	28.049	-0.014	-0.014	0.000	0.000	0.000
301	A	303	TYR	0	-0.014	0.001	19.944	0.001	0.001	0.000	0.000	0.000
302	A	304	THR	0	-0.013	-0.001	23.550	-0.005	-0.005	0.000	0.000	0.000

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