FMO DATABASE

FMODB ID: R8R28

Calculation Name: 4NSW-A-Xray372

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: 2023-09-24

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	OptH
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	368
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4303132.526981
FMO2-HF: Nuclear repulsion	4156127.944342
FMO2-HF: Total energy	-147004.582639
FMO2-MP2: Total energy	-147432.464978

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:PRO)

Summations of interaction energy for fragment #1(A:-3:PRO)

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.
-0.997	1.482	-0.02	-1.331	-1.127	0.004

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.038 / q_NPA : 0.008

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	-1	GLY	0	0.017	0.026	3.837	-0.882	1.597	-0.020	-1.331	-1.127	0.004
4	A	0	SER	0	-0.093	-0.070	6.303	0.011	0.011	0.000	0.000	0.000	0.000
5	A	1	MET	0	-0.004	0.012	9.685	0.072	0.072	0.000	0.000	0.000	0.000
6	A	2	THR	0	0.036	-0.008	7.455	-0.030	-0.030	0.000	0.000	0.000	0.000
7	A	3	VAL	0	-0.098	-0.030	9.119	-0.077	-0.077	0.000	0.000	0.000	0.000
8	A	4	LYS	1	0.893	0.959	9.939	0.271	0.271	0.000	0.000	0.000	0.000
9	A	5	LEU	0	-0.040	-0.004	11.687	0.043	0.043	0.000	0.000	0.000	0.000
10	A	6	ASP	-1	-0.825	-0.913	12.310	-0.456	-0.456	0.000	0.000	0.000	0.000
11	A	7	PHE	0	0.012	-0.016	14.168	0.052	0.052	0.000	0.000	0.000	0.000
12	A	8	GLU	-1	-0.860	-0.939	15.807	-0.191	-0.191	0.000	0.000	0.000	0.000
13	A	9	GLU	-1	-0.885	-0.932	18.354	-0.196	-0.196	0.000	0.000	0.000	0.000
14	A	10	CYS	0	-0.044	-0.006	18.086	0.030	0.030	0.000	0.000	0.000	0.000
15	A	11	LEU	0	-0.045	-0.015	19.796	0.033	0.033	0.000	0.000	0.000	0.000
16	A	12	LYS	1	0.884	0.944	22.032	0.217	0.217	0.000	0.000	0.000	0.000
17	A	13	ASP	-1	-0.842	-0.889	23.227	-0.098	-0.098	0.000	0.000	0.000	0.000
18	A	14	SER	0	-0.026	-0.013	22.439	0.010	0.010	0.000	0.000	0.000	0.000
19	A	15	PRO	0	0.078	0.014	23.863	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	16	ARG	1	0.959	0.989	19.923	0.242	0.242	0.000	0.000	0.000	0.000
21	A	17	PHE	0	0.042	0.029	17.273	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	18	ARG	1	0.927	0.962	20.157	0.100	0.100	0.000	0.000	0.000	0.000
23	A	19	ALA	0	0.049	0.023	22.172	0.005	0.005	0.000	0.000	0.000	0.000
24	A	20	SER	0	-0.090	-0.051	16.734	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	21	ILE	0	0.008	0.004	17.242	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	22	GLU	-1	-0.896	-0.956	19.170	-0.083	-0.083	0.000	0.000	0.000	0.000
27	A	23	LEU	0	-0.044	-0.024	18.297	0.006	0.006	0.000	0.000	0.000	0.000
28	A	24	VAL	0	-0.026	-0.017	14.655	0.006	0.006	0.000	0.000	0.000	0.000
29	A	25	GLU	-1	-0.785	-0.864	17.302	-0.041	-0.041	0.000	0.000	0.000	0.000
30	A	26	ALA	0	0.002	0.004	20.493	0.018	0.018	0.000	0.000	0.000	0.000
31	A	27	GLU	-1	-0.915	-0.959	15.346	-0.163	-0.163	0.000	0.000	0.000	0.000
32	A	28	VAL	0	0.000	-0.005	16.752	0.024	0.024	0.000	0.000	0.000	0.000
33	A	29	SER	0	-0.004	0.012	19.100	0.021	0.021	0.000	0.000	0.000	0.000
34	A	30	GLU	-1	-0.803	-0.899	21.089	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	31	LEU	0	-0.080	-0.048	16.818	0.014	0.014	0.000	0.000	0.000	0.000
36	A	32	GLU	-1	-0.867	-0.952	20.111	0.045	0.045	0.000	0.000	0.000	0.000
37	A	33	THR	0	0.036	0.027	22.971	0.007	0.007	0.000	0.000	0.000	0.000
38	A	34	ARG	1	0.825	0.898	21.425	0.006	0.006	0.000	0.000	0.000	0.000
39	A	35	LEU	0	-0.022	0.007	19.492	0.010	0.010	0.000	0.000	0.000	0.000
40	A	36	GLU	-1	-0.900	-0.956	23.445	0.058	0.058	0.000	0.000	0.000	0.000
41	A	37	LYS	1	0.876	0.930	26.737	-0.033	-0.033	0.000	0.000	0.000	0.000
42	A	38	LEU	0	0.019	0.006	23.074	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	39	LEU	0	0.042	0.029	26.500	0.003	0.003	0.000	0.000	0.000	0.000
44	A	40	LYS	1	0.924	0.973	28.686	-0.047	-0.047	0.000	0.000	0.000	0.000
45	A	41	LEU	0	-0.028	-0.032	28.294	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	42	GLY	0	0.022	0.024	30.202	0.000	0.000	0.000	0.000	0.000	0.000
47	A	43	THR	0	-0.020	-0.010	31.118	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	44	GLY	0	-0.029	-0.005	34.308	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	45	LEU	0	0.035	0.020	31.255	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	46	LEU	0	-0.015	-0.015	32.462	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	47	GLU	-1	-0.922	-0.974	36.089	0.047	0.047	0.000	0.000	0.000	0.000
52	A	48	SER	0	-0.032	-0.014	38.214	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	49	GLY	0	0.019	0.011	38.416	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	50	ARG	1	0.821	0.893	38.000	-0.074	-0.074	0.000	0.000	0.000	0.000
55	A	51	HIS	0	0.023	0.021	41.691	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	52	TYR	0	0.011	0.006	41.261	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	53	LEU	0	0.013	0.021	40.210	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	54	ALA	0	-0.035	-0.013	44.339	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	55	ALA	0	0.010	-0.003	47.285	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	56	SER	0	-0.007	-0.013	45.995	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	57	ARG	1	0.976	0.985	43.830	-0.056	-0.056	0.000	0.000	0.000	0.000
62	A	58	ALA	0	-0.006	0.002	49.942	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	59	PHE	0	-0.018	-0.003	51.185	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	60	VAL	0	0.020	0.003	50.450	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	61	VAL	0	-0.017	-0.014	53.480	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	62	GLY	0	0.039	0.018	56.005	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	63	ILE	0	-0.021	-0.003	53.937	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	64	CYS	0	-0.037	-0.021	56.958	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	65	ASP	-1	-0.954	-0.991	59.807	0.029	0.029	0.000	0.000	0.000	0.000
70	A	66	LEU	0	-0.059	-0.013	61.326	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	67	ALA	0	0.005	-0.018	61.872	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	68	ARG	1	0.895	0.970	61.800	-0.031	-0.031	0.000	0.000	0.000	0.000
73	A	69	LEU	0	-0.031	-0.014	65.787	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	70	GLY	0	-0.018	0.010	68.502	0.000	0.000	0.000	0.000	0.000	0.000
75	A	71	PRO	0	-0.031	-0.019	71.397	0.000	0.000	0.000	0.000	0.000	0.000
76	A	72	PRO	0	0.030	0.024	69.595	0.000	0.000	0.000	0.000	0.000	0.000
77	A	73	GLU	-1	-0.893	-0.964	68.227	0.026	0.026	0.000	0.000	0.000	0.000
78	A	74	PRO	0	-0.001	-0.010	66.958	0.001	0.001	0.000	0.000	0.000	0.000
79	A	75	MET	0	0.043	0.033	63.651	0.001	0.001	0.000	0.000	0.000	0.000
80	A	76	MET	0	0.035	0.011	62.848	0.001	0.001	0.000	0.000	0.000	0.000
81	A	77	ALA	0	-0.005	0.005	62.198	0.001	0.001	0.000	0.000	0.000	0.000
82	A	78	GLU	-1	-0.908	-0.943	60.244	0.038	0.038	0.000	0.000	0.000	0.000
83	A	79	CYS	0	-0.075	-0.023	58.354	0.002	0.002	0.000	0.000	0.000	0.000
84	A	80	LEU	0	-0.015	-0.039	57.518	0.002	0.002	0.000	0.000	0.000	0.000
85	A	81	GLU	-1	-0.929	-0.957	57.030	0.041	0.041	0.000	0.000	0.000	0.000
86	A	82	LYS	1	0.956	0.975	54.697	-0.042	-0.042	0.000	0.000	0.000	0.000
87	A	83	PHE	0	-0.020	-0.016	52.831	0.002	0.002	0.000	0.000	0.000	0.000
88	A	84	THR	0	-0.021	-0.010	52.078	0.002	0.002	0.000	0.000	0.000	0.000
89	A	85	VAL	0	0.022	0.019	50.828	0.002	0.002	0.000	0.000	0.000	0.000
90	A	86	SER	0	0.036	0.029	48.796	0.003	0.003	0.000	0.000	0.000	0.000
91	A	87	LEU	0	-0.011	-0.014	47.365	0.003	0.003	0.000	0.000	0.000	0.000
92	A	88	ASN	0	0.034	0.002	47.113	0.002	0.002	0.000	0.000	0.000	0.000
93	A	89	HIS	0	0.059	0.042	42.697	0.000	0.000	0.000	0.000	0.000	0.000
94	A	90	LYS	1	0.777	0.897	42.791	-0.060	-0.060	0.000	0.000	0.000	0.000
95	A	91	LEU	0	-0.009	-0.012	41.914	0.003	0.003	0.000	0.000	0.000	0.000
96	A	92	ASP	-1	-0.912	-0.945	42.376	0.064	0.064	0.000	0.000	0.000	0.000
97	A	93	SER	0	0.030	0.032	38.535	0.003	0.003	0.000	0.000	0.000	0.000
98	A	94	HIS	0	-0.015	-0.010	37.084	0.003	0.003	0.000	0.000	0.000	0.000
99	A	95	ALA	0	-0.044	-0.046	37.561	0.003	0.003	0.000	0.000	0.000	0.000
100	A	96	GLU	-1	-0.837	-0.908	35.677	0.103	0.103	0.000	0.000	0.000	0.000
101	A	97	LEU	0	-0.004	0.005	31.855	0.007	0.007	0.000	0.000	0.000	0.000
102	A	98	LEU	0	-0.079	-0.043	33.019	0.005	0.005	0.000	0.000	0.000	0.000
103	A	99	ASP	-1	-0.839	-0.896	33.615	0.087	0.087	0.000	0.000	0.000	0.000
104	A	100	ALA	0	0.030	0.024	30.314	0.005	0.005	0.000	0.000	0.000	0.000
105	A	101	THR	0	-0.032	-0.023	28.964	0.011	0.011	0.000	0.000	0.000	0.000
106	A	102	GLN	0	-0.006	-0.013	28.853	0.001	0.001	0.000	0.000	0.000	0.000
107	A	103	HIS	0	-0.044	-0.029	29.584	0.003	0.003	0.000	0.000	0.000	0.000
108	A	104	THR	0	-0.014	-0.018	23.766	0.010	0.010	0.000	0.000	0.000	0.000
109	A	105	LEU	0	0.034	0.021	24.646	0.008	0.008	0.000	0.000	0.000	0.000
110	A	106	GLN	0	-0.022	-0.007	25.774	0.005	0.005	0.000	0.000	0.000	0.000
111	A	107	GLN	0	0.016	-0.005	24.387	0.014	0.014	0.000	0.000	0.000	0.000
112	A	108	GLN	0	0.064	0.044	19.924	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	109	ILE	0	-0.016	0.012	20.798	0.003	0.003	0.000	0.000	0.000	0.000
114	A	110	GLN	0	-0.028	-0.024	22.840	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	111	THR	0	-0.025	-0.015	21.997	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	112	LEU	0	-0.005	0.004	16.720	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	113	VAL	0	0.040	0.025	20.711	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	114	LYS	1	0.947	0.978	23.006	-0.088	-0.088	0.000	0.000	0.000	0.000
119	A	115	GLU	-1	-0.770	-0.861	23.465	0.086	0.086	0.000	0.000	0.000	0.000
120	A	116	GLY	0	-0.049	-0.007	19.413	0.005	0.005	0.000	0.000	0.000	0.000
121	A	117	LEU	0	0.001	0.001	17.919	0.008	0.008	0.000	0.000	0.000	0.000
122	A	118	ARG	1	0.803	0.869	19.961	-0.096	-0.096	0.000	0.000	0.000	0.000
123	A	119	GLY	0	0.040	0.022	18.776	-0.013	-0.013	0.000	0.000	0.000	0.000
124	A	120	PHE	0	0.045	0.016	16.393	-0.016	-0.016	0.000	0.000	0.000	0.000
125	A	121	ARG	1	0.860	0.926	18.789	-0.076	-0.076	0.000	0.000	0.000	0.000
126	A	122	GLU	-1	-0.964	-0.979	22.324	0.047	0.047	0.000	0.000	0.000	0.000
127	A	123	ALA	0	0.031	0.012	19.087	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	124	ARG	1	0.969	1.005	21.075	0.020	0.020	0.000	0.000	0.000	0.000
129	A	125	ARG	1	0.858	0.910	22.314	-0.024	-0.024	0.000	0.000	0.000	0.000
130	A	126	ASP	-1	-0.847	-0.913	23.674	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	127	PHE	0	-0.004	0.009	21.531	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	128	TRP	0	-0.005	-0.018	23.419	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	129	ARG	1	0.878	0.944	26.605	0.010	0.010	0.000	0.000	0.000	0.000
134	A	130	GLY	0	-0.010	-0.009	26.541	0.000	0.000	0.000	0.000	0.000	0.000
135	A	131	ALA	0	-0.016	-0.027	26.259	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	132	GLU	-1	-0.911	-0.949	27.927	-0.043	-0.043	0.000	0.000	0.000	0.000
137	A	133	SER	0	-0.056	-0.031	30.918	0.003	0.003	0.000	0.000	0.000	0.000
138	A	134	LEU	0	-0.045	-0.025	27.843	0.000	0.000	0.000	0.000	0.000	0.000
139	A	135	GLU	-1	-0.917	-0.961	31.240	-0.070	-0.070	0.000	0.000	0.000	0.000
140	A	136	ALA	0	0.022	0.013	33.192	0.001	0.001	0.000	0.000	0.000	0.000
141	A	137	ALA	0	-0.015	-0.012	33.977	0.002	0.002	0.000	0.000	0.000	0.000
142	A	138	LEU	0	-0.060	-0.035	31.470	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	139	THR	0	0.030	0.016	35.919	0.000	0.000	0.000	0.000	0.000	0.000
144	A	140	HIS	0	0.047	0.036	39.010	0.001	0.001	0.000	0.000	0.000	0.000
145	A	141	ASN	0	-0.042	-0.033	38.017	0.004	0.004	0.000	0.000	0.000	0.000
146	A	142	ALA	0	-0.089	-0.046	39.585	0.001	0.001	0.000	0.000	0.000	0.000
147	A	143	GLU	-1	-0.940	-0.966	41.265	-0.036	-0.036	0.000	0.000	0.000	0.000
148	A	144	VAL	0	-0.039	0.010	43.033	0.003	0.003	0.000	0.000	0.000	0.000
149	A	145	PRO	0	-0.024	-0.017	45.729	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	146	ARG	1	1.007	0.986	47.527	0.040	0.040	0.000	0.000	0.000	0.000
151	A	147	ARG	1	0.844	0.909	48.643	0.034	0.034	0.000	0.000	0.000	0.000
152	A	148	ARG	1	1.013	1.020	49.180	0.028	0.028	0.000	0.000	0.000	0.000
153	A	149	ALA	0	0.005	-0.003	47.870	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	150	GLN	0	0.051	0.037	46.778	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	151	GLU	-1	-0.872	-0.952	45.981	-0.027	-0.027	0.000	0.000	0.000	0.000
156	A	152	ALA	0	-0.058	-0.017	43.844	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	153	GLU	-1	-0.948	-0.977	42.220	-0.037	-0.037	0.000	0.000	0.000	0.000
158	A	154	GLU	-1	-0.914	-0.957	41.191	-0.025	-0.025	0.000	0.000	0.000	0.000
159	A	155	ALA	0	-0.008	0.000	40.134	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	156	GLY	0	0.047	0.026	37.995	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	157	ALA	0	-0.017	-0.010	36.337	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	158	ALA	0	0.050	0.016	35.493	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	159	LEU	0	0.006	0.009	32.835	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	160	ARG	1	0.907	0.949	31.792	0.059	0.059	0.000	0.000	0.000	0.000
165	A	161	THR	0	-0.055	-0.028	30.586	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	162	ALA	0	0.050	0.034	29.982	0.000	0.000	0.000	0.000	0.000	0.000
167	A	163	ARG	1	0.921	0.969	26.614	0.089	0.089	0.000	0.000	0.000	0.000
168	A	164	ALA	0	-0.014	-0.009	25.938	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	165	GLY	0	0.028	0.018	24.864	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	166	TYR	0	-0.053	-0.047	23.862	0.000	0.000	0.000	0.000	0.000	0.000
171	A	167	ARG	1	0.884	0.924	21.648	0.115	0.115	0.000	0.000	0.000	0.000
172	A	168	GLY	0	0.007	0.010	20.235	-0.010	-0.010	0.000	0.000	0.000	0.000
173	A	169	ARG	1	0.956	0.976	20.146	0.018	0.018	0.000	0.000	0.000	0.000
174	A	170	ALA	0	0.018	0.010	18.656	0.004	0.004	0.000	0.000	0.000	0.000
175	A	171	LEU	0	-0.016	0.001	15.114	-0.015	-0.015	0.000	0.000	0.000	0.000
176	A	172	ASP	-1	-0.896	-0.941	15.394	-0.013	-0.013	0.000	0.000	0.000	0.000
177	A	173	TYR	0	-0.072	-0.084	16.332	0.024	0.024	0.000	0.000	0.000	0.000
178	A	174	ALA	0	-0.004	0.001	12.484	0.009	0.009	0.000	0.000	0.000	0.000
179	A	175	LEU	0	0.013	0.007	11.139	0.007	0.007	0.000	0.000	0.000	0.000
180	A	176	GLN	0	-0.011	-0.018	11.817	0.070	0.070	0.000	0.000	0.000	0.000
181	A	177	ILE	0	0.003	0.005	11.483	0.037	0.037	0.000	0.000	0.000	0.000
182	A	178	ASN	0	-0.013	-0.013	6.132	-0.053	-0.053	0.000	0.000	0.000	0.000
183	A	179	VAL	0	-0.005	0.012	8.902	0.114	0.114	0.000	0.000	0.000	0.000
184	A	180	ILE	0	0.012	-0.006	10.980	0.077	0.077	0.000	0.000	0.000	0.000
185	A	181	GLU	-1	-0.800	-0.899	7.808	-0.176	-0.176	0.000	0.000	0.000	0.000
186	A	182	ASP	-1	-0.889	-0.951	6.571	1.229	1.229	0.000	0.000	0.000	0.000
187	A	183	LYS	1	0.858	0.934	9.309	-0.266	-0.266	0.000	0.000	0.000	0.000
188	A	184	ARG	1	0.937	0.995	11.914	-0.037	-0.037	0.000	0.000	0.000	0.000
189	A	185	LYS	1	0.903	0.951	5.644	-1.411	-1.411	0.000	0.000	0.000	0.000
190	A	186	PHE	0	-0.001	-0.016	7.361	0.030	0.030	0.000	0.000	0.000	0.000
191	A	187	ASP	-1	-0.810	-0.908	12.828	0.312	0.312	0.000	0.000	0.000	0.000
192	A	188	ILE	0	-0.030	-0.016	15.673	-0.037	-0.037	0.000	0.000	0.000	0.000
193	A	189	MET	0	-0.016	-0.019	10.775	-0.020	-0.020	0.000	0.000	0.000	0.000
194	A	190	GLU	-1	-0.894	-0.934	16.245	0.329	0.329	0.000	0.000	0.000	0.000
195	A	191	PHE	0	-0.008	-0.022	18.112	-0.037	-0.037	0.000	0.000	0.000	0.000
196	A	192	VAL	0	-0.027	-0.019	19.529	-0.023	-0.023	0.000	0.000	0.000	0.000
197	A	193	LEU	0	0.011	0.006	18.709	-0.018	-0.018	0.000	0.000	0.000	0.000
198	A	194	ARG	1	0.931	0.963	21.319	-0.234	-0.234	0.000	0.000	0.000	0.000
199	A	195	LEU	0	-0.056	-0.015	24.031	-0.020	-0.020	0.000	0.000	0.000	0.000
200	A	196	VAL	0	-0.006	-0.001	23.954	-0.016	-0.016	0.000	0.000	0.000	0.000
201	A	197	GLU	-1	-0.914	-0.957	24.699	0.193	0.193	0.000	0.000	0.000	0.000
202	A	198	ALA	0	-0.013	0.003	27.240	-0.012	-0.012	0.000	0.000	0.000	0.000
203	A	199	GLN	0	-0.012	-0.025	29.344	-0.016	-0.016	0.000	0.000	0.000	0.000
204	A	200	ALA	0	0.019	0.016	29.598	-0.011	-0.011	0.000	0.000	0.000	0.000
205	A	201	THR	0	0.010	0.008	31.293	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	202	HIS	0	-0.039	-0.013	33.531	-0.009	-0.009	0.000	0.000	0.000	0.000
207	A	203	PHE	0	0.002	-0.017	33.688	-0.008	-0.008	0.000	0.000	0.000	0.000
208	A	204	GLN	0	-0.052	-0.015	34.961	-0.012	-0.012	0.000	0.000	0.000	0.000
209	A	205	GLN	0	0.058	0.025	36.837	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	206	GLY	0	-0.021	-0.016	39.179	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	207	HIS	0	0.014	-0.006	39.432	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	208	GLU	-1	-0.870	-0.921	40.868	0.075	0.075	0.000	0.000	0.000	0.000
213	A	209	GLU	-1	-0.864	-0.938	42.596	0.057	0.057	0.000	0.000	0.000	0.000
214	A	210	LEU	0	-0.015	-0.023	43.747	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	211	SER	0	-0.041	-0.021	44.059	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	212	ARG	1	0.823	0.909	44.856	-0.071	-0.071	0.000	0.000	0.000	0.000
217	A	213	LEU	0	-0.001	0.002	48.864	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	214	SER	0	-0.076	-0.032	49.155	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	215	GLN	0	0.057	0.011	51.094	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	216	TYR	0	0.099	0.061	54.481	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	217	ARG	1	0.932	0.971	47.808	-0.054	-0.054	0.000	0.000	0.000	0.000
222	A	218	LYS	1	0.909	0.964	54.586	-0.041	-0.041	0.000	0.000	0.000	0.000
223	A	219	GLU	-1	-0.937	-0.973	56.269	0.038	0.038	0.000	0.000	0.000	0.000
224	A	220	LEU	0	0.026	0.017	57.272	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	221	GLY	0	0.005	-0.005	58.411	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	222	ALA	0	-0.037	-0.020	59.370	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	223	GLN	0	0.026	-0.005	62.147	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	224	LEU	0	0.020	0.011	60.587	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	225	HIS	0	-0.001	-0.002	63.211	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	226	GLN	0	-0.002	0.006	64.916	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	227	LEU	0	-0.007	-0.011	67.099	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	228	VAL	0	0.008	0.012	65.710	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	229	LEU	0	0.015	0.005	68.845	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	230	ASN	0	-0.025	-0.013	71.261	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	231	SER	0	0.047	0.045	71.932	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	232	ALA	0	-0.012	-0.007	72.939	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	233	ARG	1	0.881	0.918	74.549	-0.021	-0.021	0.000	0.000	0.000	0.000
238	A	234	GLU	-1	-0.864	-0.933	76.373	0.020	0.020	0.000	0.000	0.000	0.000
239	A	235	LYS	1	0.901	0.965	75.969	-0.018	-0.018	0.000	0.000	0.000	0.000
240	A	236	ARG	1	0.943	0.966	76.668	-0.018	-0.018	0.000	0.000	0.000	0.000
241	A	237	ASP	-1	-0.888	-0.933	80.840	0.016	0.016	0.000	0.000	0.000	0.000
242	A	238	MET	0	-0.060	-0.039	81.901	0.000	0.000	0.000	0.000	0.000	0.000
243	A	239	GLU	-1	-0.899	-0.952	80.284	0.015	0.015	0.000	0.000	0.000	0.000
244	A	240	GLN	0	-0.001	0.006	84.501	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	241	ARG	1	0.988	0.989	85.695	-0.016	-0.016	0.000	0.000	0.000	0.000
246	A	242	HIS	0	-0.065	-0.035	85.533	0.000	0.000	0.000	0.000	0.000	0.000
247	A	243	VAL	0	-0.001	0.003	87.808	0.000	0.000	0.000	0.000	0.000	0.000
248	A	244	LEU	0	-0.031	-0.016	90.270	0.000	0.000	0.000	0.000	0.000	0.000
249	A	245	LEU	0	-0.008	-0.013	90.554	0.000	0.000	0.000	0.000	0.000	0.000
250	A	246	LYS	1	0.915	0.948	88.079	-0.013	-0.013	0.000	0.000	0.000	0.000
251	A	247	GLN	0	-0.017	0.005	94.236	0.000	0.000	0.000	0.000	0.000	0.000
252	A	248	LYS	1	0.891	0.944	96.110	-0.012	-0.012	0.000	0.000	0.000	0.000
253	A	249	GLU	-1	-0.916	-0.950	96.882	0.011	0.011	0.000	0.000	0.000	0.000
254	A	250	LEU	0	-0.030	-0.002	96.589	0.000	0.000	0.000	0.000	0.000	0.000
255	A	251	GLY	0	0.059	0.039	100.419	0.000	0.000	0.000	0.000	0.000	0.000
256	A	252	GLY	0	-0.065	-0.052	100.530	0.000	0.000	0.000	0.000	0.000	0.000
257	A	253	GLU	-1	-0.989	-0.989	101.603	0.010	0.010	0.000	0.000	0.000	0.000
258	A	254	GLU	-1	-0.939	-0.972	100.951	0.011	0.011	0.000	0.000	0.000	0.000
259	A	255	PRO	0	-0.037	-0.007	98.216	0.000	0.000	0.000	0.000	0.000	0.000
260	A	256	GLU	-1	-0.810	-0.914	100.440	0.010	0.010	0.000	0.000	0.000	0.000
261	A	257	PRO	0	-0.070	-0.028	101.457	0.000	0.000	0.000	0.000	0.000	0.000
262	A	258	SER	0	0.016	0.013	98.231	0.000	0.000	0.000	0.000	0.000	0.000
263	A	259	LEU	0	-0.001	-0.019	100.516	0.000	0.000	0.000	0.000	0.000	0.000
264	A	260	ARG	1	0.792	0.872	94.341	-0.014	-0.014	0.000	0.000	0.000	0.000
265	A	261	GLU	-1	-0.826	-0.922	94.086	0.015	0.015	0.000	0.000	0.000	0.000
266	A	262	GLY	0	0.037	0.030	96.902	0.000	0.000	0.000	0.000	0.000	0.000
267	A	263	PRO	0	-0.058	-0.014	96.378	0.000	0.000	0.000	0.000	0.000	0.000
268	A	264	GLY	0	-0.014	-0.009	98.735	0.000	0.000	0.000	0.000	0.000	0.000
269	A	265	GLY	0	0.001	-0.001	102.352	0.000	0.000	0.000	0.000	0.000	0.000
270	A	266	LEU	0	-0.023	-0.005	101.099	0.000	0.000	0.000	0.000	0.000	0.000
271	A	267	VAL	0	-0.024	0.016	98.408	0.000	0.000	0.000	0.000	0.000	0.000
272	A	268	MET	0	0.010	-0.001	101.829	0.000	0.000	0.000	0.000	0.000	0.000
273	A	269	GLU	-1	-0.830	-0.914	96.433	0.014	0.014	0.000	0.000	0.000	0.000
274	A	270	GLY	0	0.037	0.008	99.977	0.000	0.000	0.000	0.000	0.000	0.000
275	A	271	HIS	0	-0.050	-0.023	95.811	0.000	0.000	0.000	0.000	0.000	0.000
276	A	272	LEU	0	0.027	0.029	101.199	0.000	0.000	0.000	0.000	0.000	0.000
277	A	273	PHE	0	0.001	0.003	103.069	0.000	0.000	0.000	0.000	0.000	0.000
278	A	274	LYS	1	0.928	0.975	103.460	-0.011	-0.011	0.000	0.000	0.000	0.000
279	A	275	ARG	1	0.916	0.974	106.865	-0.008	-0.008	0.000	0.000	0.000	0.000
280	A	276	ALA	0	-0.036	-0.015	106.807	0.000	0.000	0.000	0.000	0.000	0.000
281	A	277	SER	0	-0.003	-0.024	108.778	0.000	0.000	0.000	0.000	0.000	0.000
282	A	278	ASN	0	0.020	0.010	111.978	0.000	0.000	0.000	0.000	0.000	0.000
283	A	279	ALA	0	0.023	0.020	113.757	0.000	0.000	0.000	0.000	0.000	0.000
284	A	280	PHE	0	-0.008	0.008	109.195	0.000	0.000	0.000	0.000	0.000	0.000
285	A	281	LYS	1	0.944	0.966	110.939	-0.008	-0.008	0.000	0.000	0.000	0.000
286	A	282	THR	0	0.017	0.000	104.730	0.000	0.000	0.000	0.000	0.000	0.000
287	A	283	TRP	0	0.037	0.034	107.138	0.000	0.000	0.000	0.000	0.000	0.000
288	A	284	SER	0	-0.059	-0.036	101.766	0.000	0.000	0.000	0.000	0.000	0.000
289	A	285	ARG	1	0.888	0.934	99.277	-0.011	-0.011	0.000	0.000	0.000	0.000
290	A	286	ARG	1	0.829	0.907	99.146	-0.011	-0.011	0.000	0.000	0.000	0.000
291	A	287	TRP	0	0.038	0.028	96.540	0.000	0.000	0.000	0.000	0.000	0.000
292	A	288	PHE	0	0.035	-0.003	99.455	0.000	0.000	0.000	0.000	0.000	0.000
293	A	289	THR	0	0.025	0.005	99.583	0.000	0.000	0.000	0.000	0.000	0.000
294	A	290	ILE	0	-0.035	-0.011	101.994	0.000	0.000	0.000	0.000	0.000	0.000
295	A	291	GLN	0	0.052	-0.003	97.653	0.000	0.000	0.000	0.000	0.000	0.000
296	A	292	SER	0	0.007	0.004	102.272	0.000	0.000	0.000	0.000	0.000	0.000
297	A	293	ASN	0	-0.016	-0.026	104.507	0.000	0.000	0.000	0.000	0.000	0.000
298	A	294	GLN	0	-0.023	-0.004	104.609	0.000	0.000	0.000	0.000	0.000	0.000
299	A	295	LEU	0	0.017	0.026	105.971	0.000	0.000	0.000	0.000	0.000	0.000
300	A	296	VAL	0	0.012	-0.001	100.932	0.000	0.000	0.000	0.000	0.000	0.000
301	A	297	TYR	0	-0.008	0.000	100.679	0.000	0.000	0.000	0.000	0.000	0.000
302	A	298	GLN	0	-0.002	-0.002	94.036	0.000	0.000	0.000	0.000	0.000	0.000
303	A	299	LYS	1	0.888	0.950	94.751	-0.013	-0.013	0.000	0.000	0.000	0.000
304	A	300	LYS	1	0.907	0.953	87.328	-0.015	-0.015	0.000	0.000	0.000	0.000
305	A	301	TYR	0	0.055	0.021	86.819	0.000	0.000	0.000	0.000	0.000	0.000
306	A	302	LYS	1	0.984	0.981	88.296	-0.015	-0.015	0.000	0.000	0.000	0.000
307	A	303	ASP	-1	-0.893	-0.946	90.012	0.014	0.014	0.000	0.000	0.000	0.000
308	A	304	PRO	0	0.021	0.018	93.280	0.000	0.000	0.000	0.000	0.000	0.000
309	A	305	VAL	0	0.059	0.027	95.537	0.000	0.000	0.000	0.000	0.000	0.000
310	A	306	THR	0	-0.062	-0.018	98.627	0.000	0.000	0.000	0.000	0.000	0.000
311	A	307	VAL	0	0.063	0.020	101.820	0.000	0.000	0.000	0.000	0.000	0.000
312	A	308	VAL	0	-0.090	-0.062	104.972	0.000	0.000	0.000	0.000	0.000	0.000
313	A	309	VAL	0	-0.004	0.001	107.924	0.000	0.000	0.000	0.000	0.000	0.000
314	A	310	ASP	-1	-0.879	-0.945	108.350	0.011	0.011	0.000	0.000	0.000	0.000
315	A	311	ASP	-1	-0.726	-0.852	109.072	0.011	0.011	0.000	0.000	0.000	0.000
316	A	312	LEU	0	-0.026	-0.017	108.765	0.000	0.000	0.000	0.000	0.000	0.000
317	A	313	ARG	1	0.865	0.943	112.657	-0.011	-0.011	0.000	0.000	0.000	0.000
318	A	314	LEU	0	-0.057	-0.017	115.096	0.000	0.000	0.000	0.000	0.000	0.000
319	A	315	CYS	0	-0.024	-0.014	114.430	0.000	0.000	0.000	0.000	0.000	0.000
320	A	316	THR	0	-0.038	-0.011	116.551	0.000	0.000	0.000	0.000	0.000	0.000
321	A	317	VAL	0	0.028	0.005	114.475	0.000	0.000	0.000	0.000	0.000	0.000
322	A	318	LYS	1	0.931	0.976	117.279	-0.008	-0.008	0.000	0.000	0.000	0.000
323	A	319	LEU	0	0.062	0.019	117.111	0.000	0.000	0.000	0.000	0.000	0.000
324	A	320	CYS	0	-0.042	-0.030	117.744	0.000	0.000	0.000	0.000	0.000	0.000
325	A	321	PRO	0	-0.027	-0.006	119.178	0.000	0.000	0.000	0.000	0.000	0.000
326	A	322	ASP	-1	-0.884	-0.941	120.818	0.007	0.007	0.000	0.000	0.000	0.000
327	A	323	SER	0	-0.048	-0.013	117.995	0.000	0.000	0.000	0.000	0.000	0.000
328	A	324	GLU	-1	-0.892	-0.956	115.874	0.008	0.008	0.000	0.000	0.000	0.000
329	A	325	ARG	1	0.849	0.927	111.350	-0.008	-0.008	0.000	0.000	0.000	0.000
330	A	326	ARG	1	1.010	0.997	110.266	-0.008	-0.008	0.000	0.000	0.000	0.000
331	A	327	PHE	0	0.033	0.007	110.855	0.000	0.000	0.000	0.000	0.000	0.000
332	A	328	CYS	0	-0.005	0.012	112.359	0.000	0.000	0.000	0.000	0.000	0.000
333	A	329	PHE	0	0.025	0.002	109.807	0.000	0.000	0.000	0.000	0.000	0.000
334	A	330	GLU	-1	-0.913	-0.958	113.865	0.009	0.009	0.000	0.000	0.000	0.000
335	A	331	VAL	0	0.012	0.001	111.746	0.000	0.000	0.000	0.000	0.000	0.000
336	A	332	VAL	0	-0.043	-0.015	114.415	0.000	0.000	0.000	0.000	0.000	0.000
337	A	333	SER	0	0.042	0.017	113.762	0.000	0.000	0.000	0.000	0.000	0.000
338	A	334	THR	0	0.031	0.008	115.846	0.000	0.000	0.000	0.000	0.000	0.000
339	A	335	SER	0	0.024	0.018	112.704	0.000	0.000	0.000	0.000	0.000	0.000
340	A	336	LYS	1	0.868	0.950	107.431	-0.011	-0.011	0.000	0.000	0.000	0.000
341	A	337	SER	0	0.035	0.028	113.472	0.000	0.000	0.000	0.000	0.000	0.000
342	A	338	CYS	0	-0.047	-0.033	109.523	0.000	0.000	0.000	0.000	0.000	0.000
343	A	339	LEU	0	0.028	0.023	112.320	0.000	0.000	0.000	0.000	0.000	0.000
344	A	340	LEU	0	-0.031	-0.017	108.003	0.000	0.000	0.000	0.000	0.000	0.000
345	A	341	GLN	0	-0.028	-0.020	108.810	0.000	0.000	0.000	0.000	0.000	0.000
346	A	342	ALA	0	0.022	0.023	107.572	0.000	0.000	0.000	0.000	0.000	0.000
347	A	343	ASP	-1	-0.768	-0.880	104.030	0.010	0.010	0.000	0.000	0.000	0.000
348	A	344	SER	0	-0.019	-0.018	107.180	0.000	0.000	0.000	0.000	0.000	0.000
349	A	345	GLU	-1	-0.908	-0.968	109.544	0.008	0.008	0.000	0.000	0.000	0.000
350	A	346	ARG	1	0.963	0.972	107.669	-0.010	-0.010	0.000	0.000	0.000	0.000
351	A	347	LEU	0	0.001	0.012	104.580	0.000	0.000	0.000	0.000	0.000	0.000
352	A	348	LEU	0	-0.052	-0.013	108.804	0.000	0.000	0.000	0.000	0.000	0.000
353	A	349	GLN	0	0.032	-0.010	111.812	0.000	0.000	0.000	0.000	0.000	0.000
354	A	350	LEU	0	0.011	0.018	106.348	0.000	0.000	0.000	0.000	0.000	0.000
355	A	351	TRP	0	0.051	0.003	103.554	0.000	0.000	0.000	0.000	0.000	0.000
356	A	352	VAL	0	-0.036	-0.002	109.829	0.000	0.000	0.000	0.000	0.000	0.000
357	A	353	SER	0	0.008	0.016	113.364	0.000	0.000	0.000	0.000	0.000	0.000
358	A	354	ALA	0	0.043	0.035	108.720	0.000	0.000	0.000	0.000	0.000	0.000
359	A	355	VAL	0	0.008	0.012	110.393	0.000	0.000	0.000	0.000	0.000	0.000
360	A	356	GLN	0	-0.012	-0.012	112.049	0.000	0.000	0.000	0.000	0.000	0.000
361	A	357	SER	0	-0.020	-0.009	111.844	0.000	0.000	0.000	0.000	0.000	0.000
362	A	358	SER	0	-0.007	-0.027	109.562	0.000	0.000	0.000	0.000	0.000	0.000
363	A	359	ILE	0	-0.055	-0.030	111.557	0.000	0.000	0.000	0.000	0.000	0.000
364	A	360	ALA	0	-0.037	-0.019	114.708	0.000	0.000	0.000	0.000	0.000	0.000
365	A	361	SER	0	-0.011	-0.006	110.555	0.000	0.000	0.000	0.000	0.000	0.000
366	A	362	ALA	0	0.013	0.014	111.487	0.000	0.000	0.000	0.000	0.000	0.000
367	A	363	PHE	0	-0.037	-0.021	112.922	0.000	0.000	0.000	0.000	0.000	0.000
368	A	364	SER	0	-0.079	-0.019	112.953	0.000	0.000	0.000	0.000	0.000	0.000

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