FMO DATABASE

FMODB ID: VR2V1

Calculation Name: 4NSW-A-Xray322

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 4NSW

Chain ID: A

ChEMBL ID:
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UniProt ID: Q15027

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	370
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4311885.140666
FMO2-HF: Nuclear repulsion	4164709.782517
FMO2-HF: Total energy	-147175.358148
FMO2-MP2: Total energy	-147603.742646

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:ACE )

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

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.
0.82	1.312	0.002	-0.28	-0.214	0

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

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 : -0.005

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	-2	LEU	0	-0.007	-0.016	3.845	0.532	1.024	0.002	-0.280	-0.214
4	A	-1	GLY	0	0.010	0.021	6.748	0.202	0.202	0.000	0.000	0.000
5	A	0	SER	0	-0.093	-0.068	10.407	0.016	0.016	0.000	0.000	0.000
6	A	1	MET	0	-0.005	0.010	13.347	0.098	0.098	0.000	0.000	0.000
7	A	2	THR	0	0.034	-0.008	12.581	0.011	0.011	0.000	0.000	0.000
8	A	3	VAL	0	-0.095	-0.029	12.873	0.016	0.016	0.000	0.000	0.000
9	A	4	LYS	1	0.893	0.959	14.044	0.307	0.307	0.000	0.000	0.000
10	A	5	LEU	0	-0.042	-0.004	16.843	0.033	0.033	0.000	0.000	0.000
11	A	6	ASP	-1	-0.824	-0.913	17.015	-0.142	-0.142	0.000	0.000	0.000
12	A	7	PHE	0	0.012	-0.017	18.817	0.012	0.012	0.000	0.000	0.000
13	A	8	GLU	-1	-0.862	-0.940	20.542	-0.050	-0.050	0.000	0.000	0.000
14	A	9	GLU	-1	-0.884	-0.932	22.792	-0.079	-0.079	0.000	0.000	0.000
15	A	10	CYS	0	-0.042	-0.005	23.126	0.007	0.007	0.000	0.000	0.000
16	A	11	LEU	0	-0.050	-0.017	24.492	0.010	0.010	0.000	0.000	0.000
17	A	12	LYS	1	0.887	0.945	26.618	0.077	0.077	0.000	0.000	0.000
18	A	13	ASP	-1	-0.843	-0.888	28.134	-0.076	-0.076	0.000	0.000	0.000
19	A	14	SER	0	-0.027	-0.014	26.937	0.002	0.002	0.000	0.000	0.000
20	A	15	PRO	0	0.079	0.013	28.748	-0.007	-0.007	0.000	0.000	0.000
21	A	16	ARG	1	0.960	0.990	23.921	0.097	0.097	0.000	0.000	0.000
22	A	17	PHE	0	0.043	0.030	22.565	-0.013	-0.013	0.000	0.000	0.000
23	A	18	ARG	1	0.928	0.963	25.194	0.074	0.074	0.000	0.000	0.000
24	A	19	ALA	0	0.051	0.024	26.710	-0.006	-0.006	0.000	0.000	0.000
25	A	20	SER	0	-0.093	-0.052	21.466	-0.014	-0.014	0.000	0.000	0.000
26	A	21	ILE	0	0.006	0.003	22.606	-0.021	-0.021	0.000	0.000	0.000
27	A	22	GLU	-1	-0.895	-0.955	24.336	-0.111	-0.111	0.000	0.000	0.000
28	A	23	LEU	0	-0.044	-0.025	22.576	-0.005	-0.005	0.000	0.000	0.000
29	A	24	VAL	0	-0.026	-0.017	19.430	-0.011	-0.011	0.000	0.000	0.000
30	A	25	GLU	-1	-0.787	-0.864	21.979	-0.139	-0.139	0.000	0.000	0.000
31	A	26	ALA	0	0.008	0.006	25.166	0.006	0.006	0.000	0.000	0.000
32	A	27	GLU	-1	-0.918	-0.960	19.083	-0.291	-0.291	0.000	0.000	0.000
33	A	28	VAL	0	0.000	-0.005	21.162	-0.002	-0.002	0.000	0.000	0.000
34	A	29	SER	0	-0.008	0.011	23.270	0.009	0.009	0.000	0.000	0.000
35	A	30	GLU	-1	-0.799	-0.898	24.848	-0.129	-0.129	0.000	0.000	0.000
36	A	31	LEU	0	-0.081	-0.049	20.707	-0.001	-0.001	0.000	0.000	0.000
37	A	32	GLU	-1	-0.866	-0.952	23.942	-0.130	-0.130	0.000	0.000	0.000
38	A	33	THR	0	0.036	0.027	26.891	0.012	0.012	0.000	0.000	0.000
39	A	34	ARG	1	0.822	0.897	24.577	0.163	0.163	0.000	0.000	0.000
40	A	35	LEU	0	-0.019	0.008	23.160	0.006	0.006	0.000	0.000	0.000
41	A	36	GLU	-1	-0.902	-0.957	26.980	-0.098	-0.098	0.000	0.000	0.000
42	A	37	LYS	1	0.877	0.930	30.225	0.094	0.094	0.000	0.000	0.000
43	A	38	LEU	0	0.021	0.008	25.854	0.008	0.008	0.000	0.000	0.000
44	A	39	LEU	0	0.040	0.028	29.796	0.007	0.007	0.000	0.000	0.000
45	A	40	LYS	1	0.924	0.973	31.861	0.072	0.072	0.000	0.000	0.000
46	A	41	LEU	0	-0.028	-0.032	30.971	0.007	0.007	0.000	0.000	0.000
47	A	42	GLY	0	0.023	0.024	33.019	0.004	0.004	0.000	0.000	0.000
48	A	43	THR	0	-0.022	-0.010	33.774	0.005	0.005	0.000	0.000	0.000
49	A	44	GLY	0	-0.029	-0.005	37.088	0.004	0.004	0.000	0.000	0.000
50	A	45	LEU	0	0.034	0.020	33.314	0.004	0.004	0.000	0.000	0.000
51	A	46	LEU	0	-0.010	-0.014	35.000	0.004	0.004	0.000	0.000	0.000
52	A	47	GLU	-1	-0.927	-0.975	38.436	-0.048	-0.048	0.000	0.000	0.000
53	A	48	SER	0	-0.029	-0.013	40.415	0.004	0.004	0.000	0.000	0.000
54	A	49	GLY	0	0.023	0.012	40.348	0.003	0.003	0.000	0.000	0.000
55	A	50	ARG	1	0.814	0.891	40.133	0.047	0.047	0.000	0.000	0.000
56	A	51	HIS	0	0.025	0.023	43.779	0.002	0.002	0.000	0.000	0.000
57	A	52	TYR	0	0.009	0.005	42.766	0.002	0.002	0.000	0.000	0.000
58	A	53	LEU	0	0.012	0.021	41.776	0.002	0.002	0.000	0.000	0.000
59	A	54	ALA	0	-0.034	-0.013	45.979	0.002	0.002	0.000	0.000	0.000
60	A	55	ALA	0	0.007	-0.004	49.113	0.002	0.002	0.000	0.000	0.000
61	A	56	SER	0	-0.008	-0.014	47.435	0.002	0.002	0.000	0.000	0.000
62	A	57	ARG	1	0.982	0.986	45.609	0.031	0.031	0.000	0.000	0.000
63	A	58	ALA	0	-0.008	0.003	51.396	0.001	0.001	0.000	0.000	0.000
64	A	59	PHE	0	-0.017	-0.003	52.231	0.001	0.001	0.000	0.000	0.000
65	A	60	VAL	0	0.020	0.004	51.469	0.001	0.001	0.000	0.000	0.000
66	A	61	VAL	0	-0.018	-0.015	54.607	0.001	0.001	0.000	0.000	0.000
67	A	62	GLY	0	0.041	0.020	57.339	0.001	0.001	0.000	0.000	0.000
68	A	63	ILE	0	-0.028	-0.005	54.811	0.001	0.001	0.000	0.000	0.000
69	A	64	CYS	0	-0.032	-0.020	57.983	0.001	0.001	0.000	0.000	0.000
70	A	65	ASP	-1	-0.956	-0.992	60.794	-0.015	-0.015	0.000	0.000	0.000
71	A	66	LEU	0	-0.056	-0.012	62.271	0.001	0.001	0.000	0.000	0.000
72	A	67	ALA	0	0.001	-0.019	62.573	0.001	0.001	0.000	0.000	0.000
73	A	68	ARG	1	0.897	0.970	63.079	0.015	0.015	0.000	0.000	0.000
74	A	69	LEU	0	-0.031	-0.014	66.686	0.001	0.001	0.000	0.000	0.000
75	A	70	GLY	0	-0.018	0.010	69.427	0.000	0.000	0.000	0.000	0.000
76	A	71	PRO	0	-0.032	-0.019	72.153	0.000	0.000	0.000	0.000	0.000
77	A	72	PRO	0	0.031	0.025	70.161	0.000	0.000	0.000	0.000	0.000
78	A	73	GLU	-1	-0.893	-0.965	68.351	-0.008	-0.008	0.000	0.000	0.000
79	A	74	PRO	0	0.000	-0.010	67.255	0.000	0.000	0.000	0.000	0.000
80	A	75	MET	0	0.043	0.034	63.427	0.000	0.000	0.000	0.000	0.000
81	A	76	MET	0	0.035	0.010	63.242	0.000	0.000	0.000	0.000	0.000
82	A	77	ALA	0	-0.005	0.005	62.550	-0.001	-0.001	0.000	0.000	0.000
83	A	78	GLU	-1	-0.907	-0.943	60.261	-0.008	-0.008	0.000	0.000	0.000
84	A	79	CYS	0	-0.072	-0.022	58.454	-0.001	-0.001	0.000	0.000	0.000
85	A	80	LEU	0	-0.015	-0.039	57.799	-0.001	-0.001	0.000	0.000	0.000
86	A	81	GLU	-1	-0.927	-0.956	57.586	-0.011	-0.011	0.000	0.000	0.000
87	A	82	LYS	1	0.952	0.973	54.718	0.009	0.009	0.000	0.000	0.000
88	A	83	PHE	0	-0.021	-0.017	53.142	-0.001	-0.001	0.000	0.000	0.000
89	A	84	THR	0	-0.020	-0.010	52.589	-0.001	-0.001	0.000	0.000	0.000
90	A	85	VAL	0	0.025	0.020	51.355	-0.001	-0.001	0.000	0.000	0.000
91	A	86	SER	0	0.034	0.028	49.236	-0.002	-0.002	0.000	0.000	0.000
92	A	87	LEU	0	-0.009	-0.014	47.901	-0.001	-0.001	0.000	0.000	0.000
93	A	88	ASN	0	0.035	0.003	47.960	-0.002	-0.002	0.000	0.000	0.000
94	A	89	HIS	0	0.057	0.041	43.048	-0.001	-0.001	0.000	0.000	0.000
95	A	90	LYS	1	0.780	0.898	43.222	0.019	0.019	0.000	0.000	0.000
96	A	91	LEU	0	-0.012	-0.013	42.845	-0.003	-0.003	0.000	0.000	0.000
97	A	92	ASP	-1	-0.910	-0.945	43.687	-0.028	-0.028	0.000	0.000	0.000
98	A	93	SER	0	0.029	0.032	39.248	-0.002	-0.002	0.000	0.000	0.000
99	A	94	HIS	0	-0.015	-0.010	38.490	-0.003	-0.003	0.000	0.000	0.000
100	A	95	ALA	0	-0.042	-0.045	38.984	-0.004	-0.004	0.000	0.000	0.000
101	A	96	GLU	-1	-0.835	-0.907	36.869	-0.036	-0.036	0.000	0.000	0.000
102	A	97	LEU	0	-0.005	0.005	33.094	-0.004	-0.004	0.000	0.000	0.000
103	A	98	LEU	0	-0.079	-0.043	34.615	-0.005	-0.005	0.000	0.000	0.000
104	A	99	ASP	-1	-0.837	-0.896	35.645	-0.048	-0.048	0.000	0.000	0.000
105	A	100	ALA	0	0.028	0.024	31.829	-0.004	-0.004	0.000	0.000	0.000
106	A	101	THR	0	-0.029	-0.022	30.925	-0.008	-0.008	0.000	0.000	0.000
107	A	102	GLN	0	-0.011	-0.015	31.101	-0.009	-0.009	0.000	0.000	0.000
108	A	103	HIS	0	-0.041	-0.028	31.875	-0.002	-0.002	0.000	0.000	0.000
109	A	104	THR	0	-0.017	-0.019	25.978	-0.006	-0.006	0.000	0.000	0.000
110	A	105	LEU	0	0.035	0.021	27.225	-0.010	-0.010	0.000	0.000	0.000
111	A	106	GLN	0	-0.019	-0.005	28.789	-0.007	-0.007	0.000	0.000	0.000
112	A	107	GLN	0	0.014	-0.005	26.916	-0.008	-0.008	0.000	0.000	0.000
113	A	108	GLN	0	0.058	0.042	22.576	0.003	0.003	0.000	0.000	0.000
114	A	109	ILE	0	-0.008	0.014	23.800	-0.013	-0.013	0.000	0.000	0.000
115	A	110	GLN	0	-0.032	-0.026	26.073	-0.001	-0.001	0.000	0.000	0.000
116	A	111	THR	0	-0.020	-0.013	25.547	0.003	0.003	0.000	0.000	0.000
117	A	112	LEU	0	-0.005	0.004	20.561	-0.002	-0.002	0.000	0.000	0.000
118	A	113	VAL	0	0.041	0.026	24.471	-0.004	-0.004	0.000	0.000	0.000
119	A	114	LYS	1	0.945	0.977	26.966	0.090	0.090	0.000	0.000	0.000
120	A	115	GLU	-1	-0.772	-0.862	27.733	-0.101	-0.101	0.000	0.000	0.000
121	A	116	GLY	0	-0.045	-0.006	23.593	-0.004	-0.004	0.000	0.000	0.000
122	A	117	LEU	0	0.001	0.001	22.497	-0.018	-0.018	0.000	0.000	0.000
123	A	118	ARG	1	0.802	0.869	24.626	0.097	0.097	0.000	0.000	0.000
124	A	119	GLY	0	0.041	0.022	23.745	0.005	0.005	0.000	0.000	0.000
125	A	120	PHE	0	0.043	0.015	21.470	0.005	0.005	0.000	0.000	0.000
126	A	121	ARG	1	0.862	0.926	23.948	0.133	0.133	0.000	0.000	0.000
127	A	122	GLU	-1	-0.963	-0.979	27.501	-0.089	-0.089	0.000	0.000	0.000
128	A	123	ALA	0	0.029	0.012	24.441	0.007	0.007	0.000	0.000	0.000
129	A	124	ARG	1	0.963	1.003	26.426	0.134	0.134	0.000	0.000	0.000
130	A	125	ARG	1	0.863	0.912	27.588	0.096	0.096	0.000	0.000	0.000
131	A	126	ASP	-1	-0.847	-0.913	29.016	-0.082	-0.082	0.000	0.000	0.000
132	A	127	PHE	0	-0.002	0.010	27.010	0.006	0.006	0.000	0.000	0.000
133	A	128	TRP	0	-0.007	-0.019	28.665	0.010	0.010	0.000	0.000	0.000
134	A	129	ARG	1	0.878	0.944	32.046	0.079	0.079	0.000	0.000	0.000
135	A	130	GLY	0	-0.010	-0.008	32.057	0.005	0.005	0.000	0.000	0.000
136	A	131	ALA	0	-0.014	-0.027	31.756	0.005	0.005	0.000	0.000	0.000
137	A	132	GLU	-1	-0.914	-0.950	33.435	-0.058	-0.058	0.000	0.000	0.000
138	A	133	SER	0	-0.054	-0.031	36.443	0.005	0.005	0.000	0.000	0.000
139	A	134	LEU	0	-0.048	-0.026	33.154	0.004	0.004	0.000	0.000	0.000
140	A	135	GLU	-1	-0.915	-0.959	36.664	-0.054	-0.054	0.000	0.000	0.000
141	A	136	ALA	0	0.019	0.013	38.598	0.003	0.003	0.000	0.000	0.000
142	A	137	ALA	0	-0.011	-0.012	39.333	0.003	0.003	0.000	0.000	0.000
143	A	138	LEU	0	-0.062	-0.036	36.669	0.003	0.003	0.000	0.000	0.000
144	A	139	THR	0	0.032	0.017	41.178	0.002	0.002	0.000	0.000	0.000
145	A	140	HIS	0	0.043	0.035	44.309	0.002	0.002	0.000	0.000	0.000
146	A	141	ASN	0	-0.045	-0.033	43.057	0.004	0.004	0.000	0.000	0.000
147	A	142	ALA	0	-0.086	-0.045	44.685	0.002	0.002	0.000	0.000	0.000
148	A	143	GLU	-1	-0.942	-0.966	46.382	-0.031	-0.031	0.000	0.000	0.000
149	A	144	VAL	0	-0.048	0.008	48.198	0.002	0.002	0.000	0.000	0.000
150	A	145	PRO	0	-0.016	-0.016	50.911	0.001	0.001	0.000	0.000	0.000
151	A	146	ARG	1	1.008	0.986	52.203	0.020	0.020	0.000	0.000	0.000
152	A	147	ARG	1	0.843	0.909	53.331	0.017	0.017	0.000	0.000	0.000
153	A	148	ARG	1	1.014	1.020	54.293	0.020	0.020	0.000	0.000	0.000
154	A	149	ALA	0	0.005	-0.003	52.750	-0.001	-0.001	0.000	0.000	0.000
155	A	150	GLN	0	0.050	0.037	51.675	0.000	0.000	0.000	0.000	0.000
156	A	151	GLU	-1	-0.872	-0.952	51.025	-0.024	-0.024	0.000	0.000	0.000
157	A	152	ALA	0	-0.054	-0.015	48.891	-0.001	-0.001	0.000	0.000	0.000
158	A	153	GLU	-1	-0.950	-0.977	47.220	-0.021	-0.021	0.000	0.000	0.000
159	A	154	GLU	-1	-0.916	-0.958	46.184	-0.025	-0.025	0.000	0.000	0.000
160	A	155	ALA	0	-0.006	0.001	45.308	-0.002	-0.002	0.000	0.000	0.000
161	A	156	GLY	0	0.049	0.027	43.027	-0.002	-0.002	0.000	0.000	0.000
162	A	157	ALA	0	-0.016	-0.010	41.363	-0.002	-0.002	0.000	0.000	0.000
163	A	158	ALA	0	0.049	0.017	40.600	-0.002	-0.002	0.000	0.000	0.000
164	A	159	LEU	0	0.009	0.009	38.000	-0.004	-0.004	0.000	0.000	0.000
165	A	160	ARG	1	0.906	0.949	36.424	0.026	0.026	0.000	0.000	0.000
166	A	161	THR	0	-0.057	-0.029	35.665	-0.003	-0.003	0.000	0.000	0.000
167	A	162	ALA	0	0.048	0.034	35.210	-0.004	-0.004	0.000	0.000	0.000
168	A	163	ARG	1	0.923	0.969	31.727	0.053	0.053	0.000	0.000	0.000
169	A	164	ALA	0	-0.015	-0.010	31.029	-0.006	-0.006	0.000	0.000	0.000
170	A	165	GLY	0	0.029	0.019	30.049	-0.005	-0.005	0.000	0.000	0.000
171	A	166	TYR	0	-0.052	-0.047	29.140	-0.009	-0.009	0.000	0.000	0.000
172	A	167	ARG	1	0.879	0.922	26.778	0.055	0.055	0.000	0.000	0.000
173	A	168	GLY	0	0.011	0.012	25.563	-0.009	-0.009	0.000	0.000	0.000
174	A	169	ARG	1	0.956	0.977	25.347	0.076	0.076	0.000	0.000	0.000
175	A	170	ALA	0	0.013	0.008	24.103	-0.011	-0.011	0.000	0.000	0.000
176	A	171	LEU	0	-0.015	0.001	20.193	-0.020	-0.020	0.000	0.000	0.000
177	A	172	ASP	-1	-0.894	-0.941	20.649	-0.130	-0.130	0.000	0.000	0.000
178	A	173	TYR	0	-0.071	-0.083	21.638	-0.020	-0.020	0.000	0.000	0.000
179	A	174	ALA	0	-0.006	0.000	18.019	-0.022	-0.022	0.000	0.000	0.000
180	A	175	LEU	0	0.015	0.008	16.199	-0.040	-0.040	0.000	0.000	0.000
181	A	176	GLN	0	-0.012	-0.018	17.097	-0.044	-0.044	0.000	0.000	0.000
182	A	177	ILE	0	0.004	0.004	16.569	-0.014	-0.014	0.000	0.000	0.000
183	A	178	ASN	0	-0.017	-0.014	11.513	0.019	0.019	0.000	0.000	0.000
184	A	179	VAL	0	-0.002	0.012	13.895	-0.051	-0.051	0.000	0.000	0.000
185	A	180	ILE	0	0.015	-0.005	15.814	-0.017	-0.017	0.000	0.000	0.000
186	A	181	GLU	-1	-0.802	-0.900	11.945	-0.547	-0.547	0.000	0.000	0.000
187	A	182	ASP	-1	-0.890	-0.951	10.703	-0.877	-0.877	0.000	0.000	0.000
188	A	183	LYS	1	0.860	0.934	13.202	0.254	0.254	0.000	0.000	0.000
189	A	184	ARG	1	0.936	0.995	15.653	0.397	0.397	0.000	0.000	0.000
190	A	185	LYS	1	0.903	0.951	8.348	1.093	1.093	0.000	0.000	0.000
191	A	186	PHE	0	0.000	-0.015	9.659	0.016	0.016	0.000	0.000	0.000
192	A	187	ASP	-1	-0.811	-0.909	15.428	-0.178	-0.178	0.000	0.000	0.000
193	A	188	ILE	0	-0.028	-0.015	18.406	0.033	0.033	0.000	0.000	0.000
194	A	189	MET	0	-0.019	-0.020	12.150	0.027	0.027	0.000	0.000	0.000
195	A	190	GLU	-1	-0.892	-0.934	17.984	-0.099	-0.099	0.000	0.000	0.000
196	A	191	PHE	0	-0.010	-0.023	19.853	0.022	0.022	0.000	0.000	0.000
197	A	192	VAL	0	-0.026	-0.019	20.936	0.017	0.017	0.000	0.000	0.000
198	A	193	LEU	0	0.010	0.006	19.221	0.014	0.014	0.000	0.000	0.000
199	A	194	ARG	1	0.933	0.963	22.247	0.107	0.107	0.000	0.000	0.000
200	A	195	LEU	0	-0.055	-0.015	25.310	0.011	0.011	0.000	0.000	0.000
201	A	196	VAL	0	-0.008	-0.002	24.402	0.009	0.009	0.000	0.000	0.000
202	A	197	GLU	-1	-0.912	-0.956	25.184	-0.040	-0.040	0.000	0.000	0.000
203	A	198	ALA	0	-0.012	0.003	27.796	0.007	0.007	0.000	0.000	0.000
204	A	199	GLN	0	-0.011	-0.025	30.164	0.009	0.009	0.000	0.000	0.000
205	A	200	ALA	0	0.017	0.015	29.600	0.005	0.005	0.000	0.000	0.000
206	A	201	THR	0	0.012	0.008	31.594	0.006	0.006	0.000	0.000	0.000
207	A	202	HIS	0	-0.041	-0.013	33.889	0.003	0.003	0.000	0.000	0.000
208	A	203	PHE	0	-0.001	-0.018	34.034	0.004	0.004	0.000	0.000	0.000
209	A	204	GLN	0	-0.049	-0.014	34.612	0.003	0.003	0.000	0.000	0.000
210	A	205	GLN	0	0.056	0.024	36.692	0.002	0.002	0.000	0.000	0.000
211	A	206	GLY	0	-0.017	-0.016	39.403	0.002	0.002	0.000	0.000	0.000
212	A	207	HIS	0	0.008	-0.008	39.073	0.001	0.001	0.000	0.000	0.000
213	A	208	GLU	-1	-0.866	-0.920	40.567	-0.011	-0.011	0.000	0.000	0.000
214	A	209	GLU	-1	-0.864	-0.938	42.232	-0.014	-0.014	0.000	0.000	0.000
215	A	210	LEU	0	-0.014	-0.022	43.746	0.001	0.001	0.000	0.000	0.000
216	A	211	SER	0	-0.046	-0.023	43.436	0.001	0.001	0.000	0.000	0.000
217	A	212	ARG	1	0.828	0.911	44.773	0.014	0.014	0.000	0.000	0.000
218	A	213	LEU	0	-0.001	0.002	48.345	0.001	0.001	0.000	0.000	0.000
219	A	214	SER	0	-0.078	-0.033	48.433	0.000	0.000	0.000	0.000	0.000
220	A	215	GLN	0	0.058	0.011	50.439	0.000	0.000	0.000	0.000	0.000
221	A	216	TYR	0	0.099	0.061	53.722	0.000	0.000	0.000	0.000	0.000
222	A	217	ARG	1	0.930	0.971	47.288	0.012	0.012	0.000	0.000	0.000
223	A	218	LYS	1	0.912	0.965	53.736	0.004	0.004	0.000	0.000	0.000
224	A	219	GLU	-1	-0.940	-0.975	55.518	-0.005	-0.005	0.000	0.000	0.000
225	A	220	LEU	0	0.025	0.017	57.105	0.000	0.000	0.000	0.000	0.000
226	A	221	GLY	0	0.008	-0.004	57.887	0.000	0.000	0.000	0.000	0.000
227	A	222	ALA	0	-0.038	-0.021	58.842	0.000	0.000	0.000	0.000	0.000
228	A	223	GLN	0	0.025	-0.006	61.415	0.000	0.000	0.000	0.000	0.000
229	A	224	LEU	0	0.019	0.011	60.376	0.000	0.000	0.000	0.000	0.000
230	A	225	HIS	0	0.001	-0.001	62.584	0.000	0.000	0.000	0.000	0.000
231	A	226	GLN	0	-0.003	0.006	64.356	0.000	0.000	0.000	0.000	0.000
232	A	227	LEU	0	-0.006	-0.011	66.753	0.000	0.000	0.000	0.000	0.000
233	A	228	VAL	0	0.006	0.012	65.400	0.000	0.000	0.000	0.000	0.000
234	A	229	LEU	0	0.018	0.005	68.138	0.000	0.000	0.000	0.000	0.000
235	A	230	ASN	0	-0.030	-0.014	70.699	0.000	0.000	0.000	0.000	0.000
236	A	231	SER	0	0.048	0.046	71.707	0.000	0.000	0.000	0.000	0.000
237	A	232	ALA	0	-0.010	-0.006	72.542	0.000	0.000	0.000	0.000	0.000
238	A	233	ARG	1	0.879	0.917	73.883	0.005	0.005	0.000	0.000	0.000
239	A	234	GLU	-1	-0.864	-0.934	76.140	-0.006	-0.006	0.000	0.000	0.000
240	A	235	LYS	1	0.901	0.965	75.953	0.007	0.007	0.000	0.000	0.000
241	A	236	ARG	1	0.945	0.967	76.024	0.005	0.005	0.000	0.000	0.000
242	A	237	ASP	-1	-0.890	-0.933	80.478	-0.004	-0.004	0.000	0.000	0.000
243	A	238	MET	0	-0.060	-0.039	81.796	0.000	0.000	0.000	0.000	0.000
244	A	239	GLU	-1	-0.899	-0.952	80.103	-0.006	-0.006	0.000	0.000	0.000
245	A	240	GLN	0	-0.001	0.006	84.340	0.000	0.000	0.000	0.000	0.000
246	A	241	ARG	1	0.986	0.989	85.543	0.005	0.005	0.000	0.000	0.000
247	A	242	HIS	0	-0.064	-0.035	85.641	0.000	0.000	0.000	0.000	0.000
248	A	243	VAL	0	0.000	0.004	87.650	0.000	0.000	0.000	0.000	0.000
249	A	244	LEU	0	-0.032	-0.017	90.112	0.000	0.000	0.000	0.000	0.000
250	A	245	LEU	0	-0.008	-0.014	90.578	0.000	0.000	0.000	0.000	0.000
251	A	246	LYS	1	0.916	0.948	88.202	0.006	0.006	0.000	0.000	0.000
252	A	247	GLN	0	-0.015	0.006	94.126	0.000	0.000	0.000	0.000	0.000
253	A	248	LYS	1	0.889	0.944	95.898	0.004	0.004	0.000	0.000	0.000
254	A	249	GLU	-1	-0.916	-0.949	96.816	-0.004	-0.004	0.000	0.000	0.000
255	A	250	LEU	0	-0.032	-0.003	96.777	0.000	0.000	0.000	0.000	0.000
256	A	251	GLY	0	0.061	0.040	100.513	0.000	0.000	0.000	0.000	0.000
257	A	252	GLY	0	-0.066	-0.052	100.851	0.000	0.000	0.000	0.000	0.000
258	A	253	GLU	-1	-0.990	-0.990	101.918	-0.004	-0.004	0.000	0.000	0.000
259	A	254	GLU	-1	-0.939	-0.972	101.322	-0.005	-0.005	0.000	0.000	0.000
260	A	255	PRO	0	-0.037	-0.006	98.733	0.000	0.000	0.000	0.000	0.000
261	A	256	GLU	-1	-0.814	-0.915	100.854	-0.004	-0.004	0.000	0.000	0.000
262	A	257	PRO	0	-0.069	-0.027	101.823	0.000	0.000	0.000	0.000	0.000
263	A	258	SER	0	0.015	0.013	98.603	0.000	0.000	0.000	0.000	0.000
264	A	259	LEU	0	-0.004	-0.019	100.858	0.000	0.000	0.000	0.000	0.000
265	A	260	ARG	1	0.797	0.873	94.763	0.005	0.005	0.000	0.000	0.000
266	A	261	GLU	-1	-0.829	-0.924	94.285	-0.005	-0.005	0.000	0.000	0.000
267	A	262	GLY	0	0.038	0.031	97.130	0.000	0.000	0.000	0.000	0.000
268	A	263	PRO	0	-0.057	-0.014	96.823	0.000	0.000	0.000	0.000	0.000
269	A	264	GLY	0	-0.015	-0.010	99.156	0.000	0.000	0.000	0.000	0.000
270	A	265	GLY	0	0.001	-0.001	102.667	0.000	0.000	0.000	0.000	0.000
271	A	266	LEU	0	-0.025	-0.005	101.305	0.000	0.000	0.000	0.000	0.000
272	A	267	VAL	0	-0.023	0.017	98.838	0.000	0.000	0.000	0.000	0.000
273	A	268	MET	0	0.010	0.000	102.260	0.000	0.000	0.000	0.000	0.000
274	A	269	GLU	-1	-0.829	-0.913	96.931	-0.005	-0.005	0.000	0.000	0.000
275	A	270	GLY	0	0.036	0.007	100.605	0.000	0.000	0.000	0.000	0.000
276	A	271	HIS	0	-0.050	-0.022	96.611	0.000	0.000	0.000	0.000	0.000
277	A	272	LEU	0	0.027	0.028	101.982	0.000	0.000	0.000	0.000	0.000
278	A	273	PHE	0	0.000	0.003	104.062	0.000	0.000	0.000	0.000	0.000
279	A	274	LYS	1	0.935	0.976	104.687	0.006	0.006	0.000	0.000	0.000
280	A	275	ARG	1	0.910	0.972	108.064	0.005	0.005	0.000	0.000	0.000
281	A	276	ALA	0	-0.035	-0.014	108.177	0.000	0.000	0.000	0.000	0.000
282	A	277	SER	0	-0.005	-0.024	110.114	0.000	0.000	0.000	0.000	0.000
283	A	278	ASN	0	0.022	0.010	113.321	0.000	0.000	0.000	0.000	0.000
284	A	279	ALA	0	0.023	0.020	115.269	0.000	0.000	0.000	0.000	0.000
285	A	280	PHE	0	-0.008	0.009	110.731	0.000	0.000	0.000	0.000	0.000
286	A	281	LYS	1	0.943	0.966	112.487	0.005	0.005	0.000	0.000	0.000
287	A	282	THR	0	0.017	-0.001	106.190	0.000	0.000	0.000	0.000	0.000
288	A	283	TRP	0	0.040	0.035	108.369	0.000	0.000	0.000	0.000	0.000
289	A	284	SER	0	-0.060	-0.036	103.064	0.000	0.000	0.000	0.000	0.000
290	A	285	ARG	1	0.887	0.934	100.157	0.006	0.006	0.000	0.000	0.000
291	A	286	ARG	1	0.827	0.907	100.374	0.006	0.006	0.000	0.000	0.000
292	A	287	TRP	0	0.040	0.029	97.140	0.000	0.000	0.000	0.000	0.000
293	A	288	PHE	0	0.032	-0.004	100.339	0.000	0.000	0.000	0.000	0.000
294	A	289	THR	0	0.024	0.004	100.321	0.000	0.000	0.000	0.000	0.000
295	A	290	ILE	0	-0.030	-0.009	102.716	0.000	0.000	0.000	0.000	0.000
296	A	291	GLN	0	0.051	-0.003	98.324	0.000	0.000	0.000	0.000	0.000
297	A	292	SER	0	0.007	0.005	102.905	0.000	0.000	0.000	0.000	0.000
298	A	293	ASN	0	-0.015	-0.025	105.134	0.000	0.000	0.000	0.000	0.000
299	A	294	GLN	0	-0.025	-0.005	105.511	0.000	0.000	0.000	0.000	0.000
300	A	295	LEU	0	0.018	0.026	106.743	0.000	0.000	0.000	0.000	0.000
301	A	296	VAL	0	0.011	0.000	101.791	0.000	0.000	0.000	0.000	0.000
302	A	297	TYR	0	-0.006	0.000	101.786	0.000	0.000	0.000	0.000	0.000
303	A	298	GLN	0	0.001	-0.002	94.987	0.000	0.000	0.000	0.000	0.000
304	A	299	LYS	1	0.885	0.949	96.074	0.007	0.007	0.000	0.000	0.000
305	A	300	LYS	1	0.908	0.953	88.452	0.007	0.007	0.000	0.000	0.000
306	A	301	TYR	0	0.056	0.021	87.650	0.000	0.000	0.000	0.000	0.000
307	A	302	LYS	1	0.984	0.982	89.445	0.007	0.007	0.000	0.000	0.000
308	A	303	ASP	-1	-0.894	-0.947	91.117	-0.007	-0.007	0.000	0.000	0.000
309	A	304	PRO	0	0.022	0.019	94.555	0.000	0.000	0.000	0.000	0.000
310	A	305	VAL	0	0.060	0.028	96.717	0.000	0.000	0.000	0.000	0.000
311	A	306	THR	0	-0.062	-0.018	99.705	0.000	0.000	0.000	0.000	0.000
312	A	307	VAL	0	0.061	0.019	102.988	0.000	0.000	0.000	0.000	0.000
313	A	308	VAL	0	-0.090	-0.062	106.056	0.000	0.000	0.000	0.000	0.000
314	A	309	VAL	0	-0.001	0.002	108.981	0.000	0.000	0.000	0.000	0.000
315	A	310	ASP	-1	-0.881	-0.945	109.317	-0.004	-0.004	0.000	0.000	0.000
316	A	311	ASP	-1	-0.726	-0.852	109.953	-0.004	-0.004	0.000	0.000	0.000
317	A	312	LEU	0	-0.030	-0.019	109.398	0.000	0.000	0.000	0.000	0.000
318	A	313	ARG	1	0.869	0.946	113.381	0.003	0.003	0.000	0.000	0.000
319	A	314	LEU	0	-0.057	-0.016	115.957	0.000	0.000	0.000	0.000	0.000
320	A	315	CYS	0	-0.023	-0.014	115.218	0.000	0.000	0.000	0.000	0.000
321	A	316	THR	0	-0.037	-0.011	117.388	0.000	0.000	0.000	0.000	0.000
322	A	317	VAL	0	0.026	0.004	115.166	0.000	0.000	0.000	0.000	0.000
323	A	318	LYS	1	0.930	0.975	118.031	0.004	0.004	0.000	0.000	0.000
324	A	319	LEU	0	0.062	0.019	117.767	0.000	0.000	0.000	0.000	0.000
325	A	320	CYS	0	-0.041	-0.030	118.623	0.000	0.000	0.000	0.000	0.000
326	A	321	PRO	0	-0.025	-0.005	120.030	0.000	0.000	0.000	0.000	0.000
327	A	322	ASP	-1	-0.884	-0.940	121.591	-0.004	-0.004	0.000	0.000	0.000
328	A	323	SER	0	-0.049	-0.013	119.026	0.000	0.000	0.000	0.000	0.000
329	A	324	GLU	-1	-0.893	-0.956	117.092	-0.005	-0.005	0.000	0.000	0.000
330	A	325	ARG	1	0.847	0.926	112.426	0.005	0.005	0.000	0.000	0.000
331	A	326	ARG	1	1.013	0.998	110.994	0.005	0.005	0.000	0.000	0.000
332	A	327	PHE	0	0.031	0.007	111.602	0.000	0.000	0.000	0.000	0.000
333	A	328	CYS	0	-0.004	0.013	113.154	0.000	0.000	0.000	0.000	0.000
334	A	329	PHE	0	0.023	0.001	110.564	0.000	0.000	0.000	0.000	0.000
335	A	330	GLU	-1	-0.909	-0.956	114.773	-0.004	-0.004	0.000	0.000	0.000
336	A	331	VAL	0	0.011	0.000	112.583	0.000	0.000	0.000	0.000	0.000
337	A	332	VAL	0	-0.044	-0.015	115.425	0.000	0.000	0.000	0.000	0.000
338	A	333	SER	0	0.045	0.018	114.813	0.000	0.000	0.000	0.000	0.000
339	A	334	THR	0	0.029	0.008	116.917	0.000	0.000	0.000	0.000	0.000
340	A	335	SER	0	0.022	0.018	113.896	0.000	0.000	0.000	0.000	0.000
341	A	336	LYS	1	0.867	0.949	108.655	0.005	0.005	0.000	0.000	0.000
342	A	337	SER	0	0.038	0.029	114.653	0.000	0.000	0.000	0.000	0.000
343	A	338	CYS	0	-0.046	-0.033	110.621	0.000	0.000	0.000	0.000	0.000
344	A	339	LEU	0	0.024	0.022	113.421	0.000	0.000	0.000	0.000	0.000
345	A	340	LEU	0	-0.029	-0.017	108.961	0.000	0.000	0.000	0.000	0.000
346	A	341	GLN	0	-0.023	-0.018	109.747	0.000	0.000	0.000	0.000	0.000
347	A	342	ALA	0	0.016	0.021	108.331	0.000	0.000	0.000	0.000	0.000
348	A	343	ASP	-1	-0.770	-0.881	104.771	-0.005	-0.005	0.000	0.000	0.000
349	A	344	SER	0	-0.018	-0.018	107.900	0.000	0.000	0.000	0.000	0.000
350	A	345	GLU	-1	-0.907	-0.968	110.139	-0.004	-0.004	0.000	0.000	0.000
351	A	346	ARG	1	0.963	0.972	107.891	0.004	0.004	0.000	0.000	0.000
352	A	347	LEU	0	0.001	0.012	105.135	0.000	0.000	0.000	0.000	0.000
353	A	348	LEU	0	-0.050	-0.012	109.307	0.000	0.000	0.000	0.000	0.000
354	A	349	GLN	0	0.033	-0.009	112.402	0.000	0.000	0.000	0.000	0.000
355	A	350	LEU	0	0.010	0.018	106.667	0.000	0.000	0.000	0.000	0.000
356	A	351	TRP	0	0.049	0.002	104.202	0.000	0.000	0.000	0.000	0.000
357	A	352	VAL	0	-0.035	-0.002	110.378	0.000	0.000	0.000	0.000	0.000
358	A	353	SER	0	0.007	0.015	113.727	0.000	0.000	0.000	0.000	0.000
359	A	354	ALA	0	0.043	0.035	109.185	0.000	0.000	0.000	0.000	0.000
360	A	355	VAL	0	0.011	0.013	111.011	0.000	0.000	0.000	0.000	0.000
361	A	356	GLN	0	-0.010	-0.011	112.615	0.000	0.000	0.000	0.000	0.000
362	A	357	SER	0	-0.022	-0.009	112.111	0.000	0.000	0.000	0.000	0.000
363	A	358	SER	0	-0.007	-0.027	110.046	0.000	0.000	0.000	0.000	0.000
364	A	359	ILE	0	-0.055	-0.029	112.022	0.000	0.000	0.000	0.000	0.000
365	A	360	ALA	0	-0.034	-0.017	115.246	0.000	0.000	0.000	0.000	0.000
366	A	361	SER	0	-0.005	0.000	110.877	0.000	0.000	0.000	0.000	0.000
367	A	362	ALA	0	0.006	0.005	111.993	0.000	0.000	0.000	0.000	0.000
368	A	363	PHE	0	-0.033	-0.024	113.379	0.000	0.000	0.000	0.000	0.000
369	A	364	SER	0	-0.106	-0.038	113.183	0.000	0.000	0.000	0.000	0.000
370	A	365	NME	0	0.012	0.019	114.798	0.000	0.000	0.000	0.000	0.000

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