FMO DATABASE

FMODB ID: KGN53

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	OptAll
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	-4310032.199932
FMO2-HF: Nuclear repulsion	4163023.480359
FMO2-HF: Total energy	-147008.719574
FMO2-MP2: Total energy	-147436.551041

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.
-0.352	1.169	-0.014	-0.755	-0.753	0.002

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 : 0.014 / q_NPA : -0.013

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	0.015	0.005	3.869	-0.246	1.275	-0.014	-0.755	-0.753	0.002
4	A	0	SER	0	-0.113	-0.067	6.819	0.036	0.036	0.000	0.000	0.000	0.000
5	A	1	MET	0	-0.005	-0.010	10.582	0.041	0.041	0.000	0.000	0.000	0.000
6	A	2	THR	0	0.042	-0.022	7.674	0.047	0.047	0.000	0.000	0.000	0.000
7	A	3	VAL	0	-0.084	-0.020	9.546	-0.046	-0.046	0.000	0.000	0.000	0.000
8	A	4	LYS	1	0.821	0.915	10.586	0.296	0.296	0.000	0.000	0.000	0.000
9	A	5	LEU	0	-0.037	-0.007	12.131	0.062	0.062	0.000	0.000	0.000	0.000
10	A	6	ASP	-1	-0.843	-0.914	13.148	-0.439	-0.439	0.000	0.000	0.000	0.000
11	A	7	PHE	0	0.059	0.004	14.237	0.052	0.052	0.000	0.000	0.000	0.000
12	A	8	GLU	-1	-0.829	-0.922	15.998	-0.217	-0.217	0.000	0.000	0.000	0.000
13	A	9	GLU	-1	-0.811	-0.879	18.674	-0.197	-0.197	0.000	0.000	0.000	0.000
14	A	10	CYS	0	-0.074	-0.016	18.202	0.032	0.032	0.000	0.000	0.000	0.000
15	A	11	LEU	0	-0.029	-0.010	19.672	0.033	0.033	0.000	0.000	0.000	0.000
16	A	12	LYS	1	0.813	0.901	21.354	0.273	0.273	0.000	0.000	0.000	0.000
17	A	13	ASP	-1	-0.781	-0.824	23.446	-0.130	-0.130	0.000	0.000	0.000	0.000
18	A	14	SER	0	-0.010	-0.005	22.695	0.017	0.017	0.000	0.000	0.000	0.000
19	A	15	PRO	0	0.057	0.008	23.952	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	16	ARG	1	0.862	0.926	19.733	0.249	0.249	0.000	0.000	0.000	0.000
21	A	17	PHE	0	0.054	0.030	17.372	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	18	ARG	1	0.808	0.878	20.508	0.124	0.124	0.000	0.000	0.000	0.000
23	A	19	ALA	0	0.103	0.046	22.347	0.001	0.001	0.000	0.000	0.000	0.000
24	A	20	SER	0	-0.106	-0.061	17.209	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	21	ILE	0	0.008	0.008	17.129	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	22	GLU	-1	-0.883	-0.948	19.204	-0.118	-0.118	0.000	0.000	0.000	0.000
27	A	23	LEU	0	-0.002	-0.009	18.418	0.011	0.011	0.000	0.000	0.000	0.000
28	A	24	VAL	0	-0.039	-0.027	14.777	0.001	0.001	0.000	0.000	0.000	0.000
29	A	25	GLU	-1	-0.755	-0.838	17.406	-0.078	-0.078	0.000	0.000	0.000	0.000
30	A	26	ALA	0	-0.011	0.004	20.443	0.019	0.019	0.000	0.000	0.000	0.000
31	A	27	GLU	-1	-0.774	-0.867	15.255	-0.177	-0.177	0.000	0.000	0.000	0.000
32	A	28	VAL	0	-0.010	-0.010	16.281	0.025	0.025	0.000	0.000	0.000	0.000
33	A	29	SER	0	-0.003	-0.008	18.807	0.020	0.020	0.000	0.000	0.000	0.000
34	A	30	GLU	-1	-0.812	-0.876	21.217	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	31	LEU	0	-0.058	-0.027	17.171	0.017	0.017	0.000	0.000	0.000	0.000
36	A	32	GLU	-1	-0.811	-0.895	20.415	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	33	THR	0	-0.003	-0.004	23.096	0.011	0.011	0.000	0.000	0.000	0.000
38	A	34	ARG	1	0.802	0.875	21.452	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	35	LEU	0	-0.014	0.004	20.017	0.011	0.011	0.000	0.000	0.000	0.000
40	A	36	GLU	-1	-0.869	-0.946	23.974	0.039	0.039	0.000	0.000	0.000	0.000
41	A	37	LYS	1	0.872	0.946	27.087	-0.028	-0.028	0.000	0.000	0.000	0.000
42	A	38	LEU	0	0.014	0.003	23.608	0.001	0.001	0.000	0.000	0.000	0.000
43	A	39	LEU	0	0.033	0.022	26.621	0.004	0.004	0.000	0.000	0.000	0.000
44	A	40	LYS	1	0.824	0.914	29.214	-0.041	-0.041	0.000	0.000	0.000	0.000
45	A	41	LEU	0	-0.025	-0.017	29.187	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	42	GLY	0	0.019	0.012	30.339	0.001	0.001	0.000	0.000	0.000	0.000
47	A	43	THR	0	-0.025	-0.022	31.145	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	44	GLY	0	0.040	0.031	34.378	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	45	LEU	0	-0.003	0.012	31.637	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	46	LEU	0	-0.012	-0.006	32.745	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	47	GLU	-1	-0.861	-0.937	36.426	0.039	0.039	0.000	0.000	0.000	0.000
52	A	48	SER	0	-0.031	-0.030	38.836	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	49	GLY	0	0.017	0.011	38.819	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	50	ARG	1	0.780	0.846	37.284	-0.064	-0.064	0.000	0.000	0.000	0.000
55	A	51	HIS	0	0.022	0.020	42.074	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	52	TYR	0	0.020	0.009	41.343	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	53	LEU	0	0.016	0.018	40.387	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	54	ALA	0	-0.029	-0.002	44.701	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	55	ALA	0	0.006	-0.002	47.662	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	56	SER	0	-0.037	-0.027	46.324	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	57	ARG	1	0.848	0.908	43.806	-0.053	-0.053	0.000	0.000	0.000	0.000
62	A	58	ALA	0	-0.005	0.003	50.237	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	59	PHE	0	-0.014	-0.004	51.389	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	60	VAL	0	0.016	0.007	50.757	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	61	VAL	0	0.021	0.016	53.811	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	62	GLY	0	0.025	0.014	56.434	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	63	ILE	0	-0.026	-0.013	54.393	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	64	CYS	0	-0.047	-0.030	57.051	0.000	0.000	0.000	0.000	0.000	0.000
69	A	65	ASP	-1	-0.872	-0.917	59.933	0.028	0.028	0.000	0.000	0.000	0.000
70	A	66	LEU	0	-0.052	-0.018	61.523	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	67	ALA	0	0.001	-0.013	61.727	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	68	ARG	1	0.798	0.891	61.780	-0.029	-0.029	0.000	0.000	0.000	0.000
73	A	69	LEU	0	-0.013	-0.001	66.092	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	70	GLY	0	-0.020	0.002	68.913	0.000	0.000	0.000	0.000	0.000	0.000
75	A	71	PRO	0	-0.036	-0.020	71.921	0.000	0.000	0.000	0.000	0.000	0.000
76	A	72	PRO	0	0.022	0.014	69.716	0.001	0.001	0.000	0.000	0.000	0.000
77	A	73	GLU	-1	-0.825	-0.928	67.658	0.028	0.028	0.000	0.000	0.000	0.000
78	A	74	PRO	0	-0.006	-0.016	67.218	0.001	0.001	0.000	0.000	0.000	0.000
79	A	75	MET	0	0.016	0.026	63.856	0.001	0.001	0.000	0.000	0.000	0.000
80	A	76	MET	0	0.013	-0.003	63.321	0.001	0.001	0.000	0.000	0.000	0.000
81	A	77	ALA	0	-0.020	-0.005	62.472	0.001	0.001	0.000	0.000	0.000	0.000
82	A	78	GLU	-1	-0.774	-0.852	60.139	0.039	0.039	0.000	0.000	0.000	0.000
83	A	79	CYS	0	-0.038	-0.003	58.158	0.002	0.002	0.000	0.000	0.000	0.000
84	A	80	LEU	0	0.023	-0.001	57.568	0.002	0.002	0.000	0.000	0.000	0.000
85	A	81	GLU	-1	-0.891	-0.907	57.104	0.041	0.041	0.000	0.000	0.000	0.000
86	A	82	LYS	1	0.794	0.864	55.106	-0.039	-0.039	0.000	0.000	0.000	0.000
87	A	83	PHE	0	-0.018	-0.013	52.935	0.002	0.002	0.000	0.000	0.000	0.000
88	A	84	THR	0	-0.018	-0.031	52.239	0.002	0.002	0.000	0.000	0.000	0.000
89	A	85	VAL	0	0.031	0.026	51.088	0.001	0.001	0.000	0.000	0.000	0.000
90	A	86	SER	0	0.021	-0.021	48.707	0.003	0.003	0.000	0.000	0.000	0.000
91	A	87	LEU	0	-0.031	-0.015	47.618	0.003	0.003	0.000	0.000	0.000	0.000
92	A	88	ASN	0	-0.010	-0.017	47.235	0.002	0.002	0.000	0.000	0.000	0.000
93	A	89	HIS	0	0.099	0.062	42.357	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	90	LYS	1	0.756	0.882	42.935	-0.060	-0.060	0.000	0.000	0.000	0.000
95	A	91	LEU	0	0.017	0.000	42.139	0.003	0.003	0.000	0.000	0.000	0.000
96	A	92	ASP	-1	-0.840	-0.911	42.766	0.056	0.056	0.000	0.000	0.000	0.000
97	A	93	SER	0	0.028	0.029	38.952	0.003	0.003	0.000	0.000	0.000	0.000
98	A	94	HIS	0	-0.002	-0.011	37.287	0.003	0.003	0.000	0.000	0.000	0.000
99	A	95	ALA	0	-0.025	-0.019	38.001	0.001	0.001	0.000	0.000	0.000	0.000
100	A	96	GLU	-1	-0.813	-0.891	35.779	0.093	0.093	0.000	0.000	0.000	0.000
101	A	97	LEU	0	0.001	0.014	32.330	0.005	0.005	0.000	0.000	0.000	0.000
102	A	98	LEU	0	-0.047	-0.009	33.213	0.005	0.005	0.000	0.000	0.000	0.000
103	A	99	ASP	-1	-0.776	-0.861	33.830	0.071	0.071	0.000	0.000	0.000	0.000
104	A	100	ALA	0	0.024	0.015	30.675	0.003	0.003	0.000	0.000	0.000	0.000
105	A	101	THR	0	-0.034	-0.031	29.344	0.009	0.009	0.000	0.000	0.000	0.000
106	A	102	GLN	0	-0.027	-0.017	29.168	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	103	HIS	0	-0.026	-0.026	29.930	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	104	THR	0	-0.009	-0.009	24.117	0.007	0.007	0.000	0.000	0.000	0.000
109	A	105	LEU	0	0.011	-0.001	25.110	0.003	0.003	0.000	0.000	0.000	0.000
110	A	106	GLN	0	-0.029	-0.011	26.517	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	107	GLN	0	0.031	0.024	24.907	0.007	0.007	0.000	0.000	0.000	0.000
112	A	108	GLN	0	0.042	0.054	20.420	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	109	ILE	0	0.000	0.009	21.402	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	110	GLN	0	0.023	0.013	23.337	-0.016	-0.016	0.000	0.000	0.000	0.000
115	A	111	THR	0	-0.007	-0.012	22.100	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	112	LEU	0	-0.010	0.002	17.143	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	113	VAL	0	0.038	0.016	20.899	-0.013	-0.013	0.000	0.000	0.000	0.000
118	A	114	LYS	1	0.888	0.963	23.134	-0.057	-0.057	0.000	0.000	0.000	0.000
119	A	115	GLU	-1	-0.764	-0.856	23.295	0.026	0.026	0.000	0.000	0.000	0.000
120	A	116	GLY	0	-0.051	-0.022	19.209	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	117	LEU	0	0.017	0.004	17.736	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	118	ARG	1	0.769	0.850	19.766	-0.035	-0.035	0.000	0.000	0.000	0.000
123	A	119	GLY	0	0.025	0.015	18.427	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	120	PHE	0	0.051	0.010	16.462	-0.013	-0.013	0.000	0.000	0.000	0.000
125	A	121	ARG	1	0.807	0.876	18.443	-0.019	-0.019	0.000	0.000	0.000	0.000
126	A	122	GLU	-1	-0.851	-0.903	22.219	-0.016	-0.016	0.000	0.000	0.000	0.000
127	A	123	ALA	0	0.015	0.009	19.039	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	124	ARG	1	0.872	0.938	21.051	0.063	0.063	0.000	0.000	0.000	0.000
129	A	125	ARG	1	0.840	0.895	22.128	0.033	0.033	0.000	0.000	0.000	0.000
130	A	126	ASP	-1	-0.820	-0.906	23.578	-0.055	-0.055	0.000	0.000	0.000	0.000
131	A	127	PHE	0	-0.008	-0.002	21.458	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	128	TRP	0	-0.020	-0.024	23.352	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	129	ARG	1	0.863	0.936	26.388	0.058	0.058	0.000	0.000	0.000	0.000
134	A	130	GLY	0	0.007	0.012	26.706	0.003	0.003	0.000	0.000	0.000	0.000
135	A	131	ALA	0	0.000	-0.008	26.363	0.000	0.000	0.000	0.000	0.000	0.000
136	A	132	GLU	-1	-0.901	-0.940	28.157	-0.067	-0.067	0.000	0.000	0.000	0.000
137	A	133	SER	0	-0.066	-0.051	31.035	0.005	0.005	0.000	0.000	0.000	0.000
138	A	134	LEU	0	-0.052	-0.026	27.693	0.001	0.001	0.000	0.000	0.000	0.000
139	A	135	GLU	-1	-0.791	-0.885	30.352	-0.104	-0.104	0.000	0.000	0.000	0.000
140	A	136	ALA	0	0.016	0.015	33.525	0.003	0.003	0.000	0.000	0.000	0.000
141	A	137	ALA	0	-0.022	-0.013	34.155	0.003	0.003	0.000	0.000	0.000	0.000
142	A	138	LEU	0	-0.059	-0.036	31.712	0.000	0.000	0.000	0.000	0.000	0.000
143	A	139	THR	0	-0.054	-0.020	36.081	0.001	0.001	0.000	0.000	0.000	0.000
144	A	140	HIS	0	0.076	0.044	39.395	0.002	0.002	0.000	0.000	0.000	0.000
145	A	141	ASN	0	-0.046	-0.042	38.147	0.003	0.003	0.000	0.000	0.000	0.000
146	A	142	ALA	0	-0.078	-0.033	40.153	0.000	0.000	0.000	0.000	0.000	0.000
147	A	143	GLU	-1	-0.902	-0.943	41.779	-0.052	-0.052	0.000	0.000	0.000	0.000
148	A	144	VAL	0	-0.016	0.007	43.224	0.003	0.003	0.000	0.000	0.000	0.000
149	A	145	PRO	0	-0.007	0.001	45.990	0.000	0.000	0.000	0.000	0.000	0.000
150	A	146	ARG	1	0.952	0.962	46.954	0.053	0.053	0.000	0.000	0.000	0.000
151	A	147	ARG	1	0.890	0.925	48.716	0.046	0.046	0.000	0.000	0.000	0.000
152	A	148	ARG	1	0.875	0.929	49.449	0.040	0.040	0.000	0.000	0.000	0.000
153	A	149	ALA	0	0.007	-0.006	47.758	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	150	GLN	0	-0.017	-0.013	46.618	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	151	GLU	-1	-0.748	-0.857	45.870	-0.042	-0.042	0.000	0.000	0.000	0.000
156	A	152	ALA	0	-0.020	-0.008	43.720	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	153	GLU	-1	-0.913	-0.950	42.059	-0.060	-0.060	0.000	0.000	0.000	0.000
158	A	154	GLU	-1	-0.900	-0.933	40.918	-0.046	-0.046	0.000	0.000	0.000	0.000
159	A	155	ALA	0	-0.018	-0.007	40.098	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	156	GLY	0	0.050	0.028	37.866	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	157	ALA	0	-0.033	-0.025	36.278	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	158	ALA	0	0.034	0.025	35.433	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	159	LEU	0	0.012	0.013	32.958	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	160	ARG	1	0.909	0.949	31.951	0.080	0.080	0.000	0.000	0.000	0.000
165	A	161	THR	0	-0.029	-0.025	30.549	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	162	ALA	0	0.039	0.030	29.799	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	163	ARG	1	0.846	0.913	26.250	0.123	0.123	0.000	0.000	0.000	0.000
168	A	164	ALA	0	-0.024	-0.016	26.132	-0.013	-0.013	0.000	0.000	0.000	0.000
169	A	165	GLY	0	0.024	0.009	24.939	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	166	TYR	0	-0.033	-0.041	24.070	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	167	ARG	1	0.885	0.926	21.818	0.158	0.158	0.000	0.000	0.000	0.000
172	A	168	GLY	0	0.011	0.011	20.285	-0.018	-0.018	0.000	0.000	0.000	0.000
173	A	169	ARG	1	0.831	0.897	19.847	0.074	0.074	0.000	0.000	0.000	0.000
174	A	170	ALA	0	0.023	0.012	18.852	0.000	0.000	0.000	0.000	0.000	0.000
175	A	171	LEU	0	-0.028	-0.006	15.217	-0.024	-0.024	0.000	0.000	0.000	0.000
176	A	172	ASP	-1	-0.850	-0.914	15.159	-0.116	-0.116	0.000	0.000	0.000	0.000
177	A	173	TYR	0	-0.071	-0.073	16.008	0.008	0.008	0.000	0.000	0.000	0.000
178	A	174	ALA	0	0.032	0.016	12.732	0.004	0.004	0.000	0.000	0.000	0.000
179	A	175	LEU	0	-0.002	0.007	10.722	-0.025	-0.025	0.000	0.000	0.000	0.000
180	A	176	GLN	0	-0.008	-0.014	11.623	0.046	0.046	0.000	0.000	0.000	0.000
181	A	177	ILE	0	0.003	0.003	11.611	0.036	0.036	0.000	0.000	0.000	0.000
182	A	178	ASN	0	0.009	0.011	5.334	-0.146	-0.146	0.000	0.000	0.000	0.000
183	A	179	VAL	0	-0.004	0.004	8.542	0.082	0.082	0.000	0.000	0.000	0.000
184	A	180	ILE	0	-0.016	-0.009	10.942	0.072	0.072	0.000	0.000	0.000	0.000
185	A	181	GLU	-1	-0.718	-0.836	7.655	-0.214	-0.214	0.000	0.000	0.000	0.000
186	A	182	ASP	-1	-0.831	-0.914	6.587	0.871	0.871	0.000	0.000	0.000	0.000
187	A	183	LYS	1	0.827	0.901	9.489	-0.126	-0.126	0.000	0.000	0.000	0.000
188	A	184	ARG	1	0.781	0.880	12.394	0.097	0.097	0.000	0.000	0.000	0.000
189	A	185	LYS	1	0.834	0.927	6.207	-0.955	-0.955	0.000	0.000	0.000	0.000
190	A	186	PHE	0	0.001	-0.011	7.983	0.012	0.012	0.000	0.000	0.000	0.000
191	A	187	ASP	-1	-0.772	-0.878	13.158	0.200	0.200	0.000	0.000	0.000	0.000
192	A	188	ILE	0	-0.001	-0.004	15.878	-0.024	-0.024	0.000	0.000	0.000	0.000
193	A	189	MET	0	-0.016	-0.011	11.049	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	190	GLU	-1	-0.831	-0.900	16.590	0.241	0.241	0.000	0.000	0.000	0.000
195	A	191	PHE	0	-0.009	-0.016	18.635	-0.026	-0.026	0.000	0.000	0.000	0.000
196	A	192	VAL	0	-0.011	-0.012	19.692	-0.016	-0.016	0.000	0.000	0.000	0.000
197	A	193	LEU	0	0.019	0.015	19.426	-0.012	-0.012	0.000	0.000	0.000	0.000
198	A	194	ARG	1	0.866	0.907	21.741	-0.202	-0.202	0.000	0.000	0.000	0.000
199	A	195	LEU	0	-0.034	-0.005	24.452	-0.018	-0.018	0.000	0.000	0.000	0.000
200	A	196	VAL	0	-0.016	-0.004	24.073	-0.014	-0.014	0.000	0.000	0.000	0.000
201	A	197	GLU	-1	-0.894	-0.950	24.820	0.190	0.190	0.000	0.000	0.000	0.000
202	A	198	ALA	0	-0.012	0.014	27.577	-0.012	-0.012	0.000	0.000	0.000	0.000
203	A	199	GLN	0	0.004	-0.011	29.760	-0.014	-0.014	0.000	0.000	0.000	0.000
204	A	200	ALA	0	0.007	0.005	29.641	-0.009	-0.009	0.000	0.000	0.000	0.000
205	A	201	THR	0	-0.013	-0.015	31.201	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	202	HIS	0	-0.048	-0.024	33.556	-0.009	-0.009	0.000	0.000	0.000	0.000
207	A	203	PHE	0	0.005	-0.013	34.237	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	204	GLN	0	-0.049	-0.013	35.244	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	205	GLN	0	0.020	-0.005	37.094	-0.011	-0.011	0.000	0.000	0.000	0.000
210	A	206	GLY	0	-0.016	-0.015	39.459	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	207	HIS	0	0.031	0.003	39.698	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	208	GLU	-1	-0.837	-0.891	41.018	0.076	0.076	0.000	0.000	0.000	0.000
213	A	209	GLU	-1	-0.770	-0.849	42.764	0.056	0.056	0.000	0.000	0.000	0.000
214	A	210	LEU	0	-0.010	-0.009	44.240	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	211	SER	0	-0.066	-0.038	44.003	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	212	ARG	1	0.760	0.856	45.020	-0.070	-0.070	0.000	0.000	0.000	0.000
217	A	213	LEU	0	0.023	0.021	48.859	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	214	SER	0	-0.064	-0.030	49.125	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	215	GLN	0	-0.007	-0.004	51.150	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	216	TYR	0	0.018	-0.007	54.500	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	217	ARG	1	0.917	0.956	48.247	-0.058	-0.058	0.000	0.000	0.000	0.000
222	A	218	LYS	1	0.824	0.899	54.940	-0.046	-0.046	0.000	0.000	0.000	0.000
223	A	219	GLU	-1	-0.779	-0.887	56.656	0.041	0.041	0.000	0.000	0.000	0.000
224	A	220	LEU	0	-0.010	0.010	57.952	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	221	GLY	0	0.021	0.010	58.677	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	222	ALA	0	-0.022	-0.015	59.778	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	223	GLN	0	-0.006	-0.021	62.326	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	224	LEU	0	0.026	0.010	60.620	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	225	HIS	0	-0.004	0.009	63.557	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	226	GLN	0	0.014	0.003	65.303	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	227	LEU	0	0.002	-0.006	67.645	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	228	VAL	0	0.003	0.014	66.269	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	229	LEU	0	-0.025	-0.022	68.436	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	230	ASN	0	-0.034	0.000	71.394	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	231	SER	0	0.074	0.051	72.329	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	232	ALA	0	-0.018	-0.014	72.777	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	233	ARG	1	0.857	0.930	74.741	-0.024	-0.024	0.000	0.000	0.000	0.000
238	A	234	GLU	-1	-0.848	-0.942	75.728	0.022	0.022	0.000	0.000	0.000	0.000
239	A	235	LYS	1	0.836	0.904	76.430	-0.020	-0.020	0.000	0.000	0.000	0.000
240	A	236	ARG	1	0.929	0.963	77.380	-0.021	-0.021	0.000	0.000	0.000	0.000
241	A	237	ASP	-1	-0.871	-0.934	81.292	0.019	0.019	0.000	0.000	0.000	0.000
242	A	238	MET	0	-0.090	-0.047	81.588	0.000	0.000	0.000	0.000	0.000	0.000
243	A	239	GLU	-1	-0.801	-0.891	80.779	0.018	0.018	0.000	0.000	0.000	0.000
244	A	240	GLN	0	-0.003	0.003	84.664	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	241	ARG	1	0.981	0.992	85.435	-0.018	-0.018	0.000	0.000	0.000	0.000
246	A	242	HIS	0	-0.032	-0.026	84.869	0.000	0.000	0.000	0.000	0.000	0.000
247	A	243	VAL	0	0.016	0.012	87.973	0.000	0.000	0.000	0.000	0.000	0.000
248	A	244	LEU	0	0.014	0.005	90.510	0.000	0.000	0.000	0.000	0.000	0.000
249	A	245	LEU	0	-0.012	-0.017	90.637	0.000	0.000	0.000	0.000	0.000	0.000
250	A	246	LYS	1	0.863	0.932	89.114	-0.015	-0.015	0.000	0.000	0.000	0.000
251	A	247	GLN	0	-0.045	-0.011	94.552	0.000	0.000	0.000	0.000	0.000	0.000
252	A	248	LYS	1	0.820	0.892	96.733	-0.013	-0.013	0.000	0.000	0.000	0.000
253	A	249	GLU	-1	-0.837	-0.898	96.724	0.013	0.013	0.000	0.000	0.000	0.000
254	A	250	LEU	0	-0.033	-0.006	97.166	0.000	0.000	0.000	0.000	0.000	0.000
255	A	251	GLY	0	0.048	0.022	100.574	0.000	0.000	0.000	0.000	0.000	0.000
256	A	252	GLY	0	-0.033	-0.022	101.264	0.000	0.000	0.000	0.000	0.000	0.000
257	A	253	GLU	-1	-0.899	-0.920	102.323	0.011	0.011	0.000	0.000	0.000	0.000
258	A	254	GLU	-1	-0.889	-0.958	100.873	0.012	0.012	0.000	0.000	0.000	0.000
259	A	255	PRO	0	-0.053	-0.014	98.166	0.000	0.000	0.000	0.000	0.000	0.000
260	A	256	GLU	-1	-0.804	-0.902	100.536	0.011	0.011	0.000	0.000	0.000	0.000
261	A	257	PRO	0	-0.059	-0.025	101.424	0.000	0.000	0.000	0.000	0.000	0.000
262	A	258	SER	0	0.021	0.019	98.578	0.000	0.000	0.000	0.000	0.000	0.000
263	A	259	LEU	0	0.002	-0.015	100.589	0.000	0.000	0.000	0.000	0.000	0.000
264	A	260	ARG	1	0.737	0.834	93.668	-0.014	-0.014	0.000	0.000	0.000	0.000
265	A	261	GLU	-1	-0.797	-0.895	93.714	0.015	0.015	0.000	0.000	0.000	0.000
266	A	262	GLY	0	0.065	0.033	97.408	0.000	0.000	0.000	0.000	0.000	0.000
267	A	263	PRO	0	-0.053	-0.008	96.779	0.000	0.000	0.000	0.000	0.000	0.000
268	A	264	GLY	0	0.020	-0.002	98.739	0.000	0.000	0.000	0.000	0.000	0.000
269	A	265	GLY	0	-0.006	0.000	102.305	0.000	0.000	0.000	0.000	0.000	0.000
270	A	266	LEU	0	-0.046	-0.018	101.389	0.000	0.000	0.000	0.000	0.000	0.000
271	A	267	VAL	0	-0.015	0.008	98.816	0.000	0.000	0.000	0.000	0.000	0.000
272	A	268	MET	0	0.010	0.010	101.887	0.000	0.000	0.000	0.000	0.000	0.000
273	A	269	GLU	-1	-0.837	-0.891	96.798	0.014	0.014	0.000	0.000	0.000	0.000
274	A	270	GLY	0	0.071	0.033	100.008	0.000	0.000	0.000	0.000	0.000	0.000
275	A	271	HIS	0	-0.039	-0.022	96.587	0.000	0.000	0.000	0.000	0.000	0.000
276	A	272	LEU	0	0.033	0.036	101.638	0.000	0.000	0.000	0.000	0.000	0.000
277	A	273	PHE	0	-0.025	-0.011	103.463	0.000	0.000	0.000	0.000	0.000	0.000
278	A	274	LYS	1	0.918	0.968	104.771	-0.010	-0.010	0.000	0.000	0.000	0.000
279	A	275	ARG	1	0.833	0.906	107.330	-0.008	-0.008	0.000	0.000	0.000	0.000
280	A	276	ALA	0	-0.052	-0.030	107.324	0.000	0.000	0.000	0.000	0.000	0.000
281	A	277	SER	0	-0.009	-0.022	109.155	0.000	0.000	0.000	0.000	0.000	0.000
282	A	278	ASN	0	0.031	0.014	112.341	0.000	0.000	0.000	0.000	0.000	0.000
283	A	279	ALA	0	0.057	0.037	113.783	0.000	0.000	0.000	0.000	0.000	0.000
284	A	280	PHE	0	0.010	0.002	109.563	0.000	0.000	0.000	0.000	0.000	0.000
285	A	281	LYS	1	0.885	0.942	110.884	-0.008	-0.008	0.000	0.000	0.000	0.000
286	A	282	THR	0	0.025	0.006	105.121	0.000	0.000	0.000	0.000	0.000	0.000
287	A	283	TRP	0	0.018	0.017	107.653	0.000	0.000	0.000	0.000	0.000	0.000
288	A	284	SER	0	-0.057	-0.036	102.191	0.000	0.000	0.000	0.000	0.000	0.000
289	A	285	ARG	1	0.836	0.916	99.752	-0.011	-0.011	0.000	0.000	0.000	0.000
290	A	286	ARG	1	0.848	0.914	98.890	-0.011	-0.011	0.000	0.000	0.000	0.000
291	A	287	TRP	0	0.002	0.000	96.842	0.000	0.000	0.000	0.000	0.000	0.000
292	A	288	PHE	0	0.045	-0.003	99.581	0.000	0.000	0.000	0.000	0.000	0.000
293	A	289	THR	0	0.002	-0.008	99.900	0.000	0.000	0.000	0.000	0.000	0.000
294	A	290	ILE	0	-0.010	0.006	102.440	0.000	0.000	0.000	0.000	0.000	0.000
295	A	291	GLN	0	0.017	-0.010	98.181	0.000	0.000	0.000	0.000	0.000	0.000
296	A	292	SER	0	0.018	0.006	102.063	0.000	0.000	0.000	0.000	0.000	0.000
297	A	293	ASN	0	-0.006	-0.018	104.929	0.000	0.000	0.000	0.000	0.000	0.000
298	A	294	GLN	0	-0.028	-0.009	105.293	0.000	0.000	0.000	0.000	0.000	0.000
299	A	295	LEU	0	0.015	0.017	106.570	0.000	0.000	0.000	0.000	0.000	0.000
300	A	296	VAL	0	0.005	0.001	101.648	0.000	0.000	0.000	0.000	0.000	0.000
301	A	297	TYR	0	0.006	0.006	100.915	0.000	0.000	0.000	0.000	0.000	0.000
302	A	298	GLN	0	-0.024	-0.010	93.890	0.000	0.000	0.000	0.000	0.000	0.000
303	A	299	LYS	1	0.885	0.949	93.839	-0.013	-0.013	0.000	0.000	0.000	0.000
304	A	300	LYS	1	0.954	0.962	87.710	-0.014	-0.014	0.000	0.000	0.000	0.000
305	A	301	TYR	0	0.077	0.036	87.726	0.000	0.000	0.000	0.000	0.000	0.000
306	A	302	LYS	1	0.940	0.988	87.804	-0.014	-0.014	0.000	0.000	0.000	0.000
307	A	303	ASP	-1	-0.892	-0.967	90.582	0.013	0.013	0.000	0.000	0.000	0.000
308	A	304	PRO	0	0.017	0.017	93.854	0.000	0.000	0.000	0.000	0.000	0.000
309	A	305	VAL	0	0.052	0.018	96.122	0.000	0.000	0.000	0.000	0.000	0.000
310	A	306	THR	0	-0.034	-0.004	98.925	0.000	0.000	0.000	0.000	0.000	0.000
311	A	307	VAL	0	0.037	0.014	102.171	0.000	0.000	0.000	0.000	0.000	0.000
312	A	308	VAL	0	-0.069	-0.035	105.236	0.000	0.000	0.000	0.000	0.000	0.000
313	A	309	VAL	0	-0.022	-0.021	108.129	0.000	0.000	0.000	0.000	0.000	0.000
314	A	310	ASP	-1	-0.802	-0.880	108.861	0.010	0.010	0.000	0.000	0.000	0.000
315	A	311	ASP	-1	-0.713	-0.822	109.882	0.010	0.010	0.000	0.000	0.000	0.000
316	A	312	LEU	0	0.007	-0.007	109.294	0.000	0.000	0.000	0.000	0.000	0.000
317	A	313	ARG	1	0.873	0.922	113.121	-0.010	-0.010	0.000	0.000	0.000	0.000
318	A	314	LEU	0	-0.057	-0.017	115.622	0.000	0.000	0.000	0.000	0.000	0.000
319	A	315	CYS	0	-0.060	-0.024	114.775	0.000	0.000	0.000	0.000	0.000	0.000
320	A	316	THR	0	-0.031	-0.015	116.850	0.000	0.000	0.000	0.000	0.000	0.000
321	A	317	VAL	0	-0.002	0.001	114.762	0.000	0.000	0.000	0.000	0.000	0.000
322	A	318	LYS	1	0.875	0.931	117.342	-0.008	-0.008	0.000	0.000	0.000	0.000
323	A	319	LEU	0	0.067	0.026	117.273	0.000	0.000	0.000	0.000	0.000	0.000
324	A	320	CYS	0	-0.085	-0.038	117.762	0.000	0.000	0.000	0.000	0.000	0.000
325	A	321	PRO	0	0.011	0.002	119.032	0.000	0.000	0.000	0.000	0.000	0.000
326	A	322	ASP	-1	-0.901	-0.929	120.875	0.007	0.007	0.000	0.000	0.000	0.000
327	A	323	SER	0	-0.015	-0.029	118.447	0.000	0.000	0.000	0.000	0.000	0.000
328	A	324	GLU	-1	-0.770	-0.856	115.393	0.008	0.008	0.000	0.000	0.000	0.000
329	A	325	ARG	1	0.789	0.885	111.865	-0.008	-0.008	0.000	0.000	0.000	0.000
330	A	326	ARG	1	0.982	0.995	110.379	-0.009	-0.009	0.000	0.000	0.000	0.000
331	A	327	PHE	0	0.040	0.025	110.538	0.000	0.000	0.000	0.000	0.000	0.000
332	A	328	CYS	0	0.002	0.016	112.743	0.000	0.000	0.000	0.000	0.000	0.000
333	A	329	PHE	0	0.017	-0.001	109.869	0.000	0.000	0.000	0.000	0.000	0.000
334	A	330	GLU	-1	-0.818	-0.880	114.346	0.008	0.008	0.000	0.000	0.000	0.000
335	A	331	VAL	0	-0.008	-0.005	112.214	0.000	0.000	0.000	0.000	0.000	0.000
336	A	332	VAL	0	-0.009	-0.007	114.584	0.000	0.000	0.000	0.000	0.000	0.000
337	A	333	SER	0	-0.009	-0.031	113.669	0.000	0.000	0.000	0.000	0.000	0.000
338	A	334	THR	0	0.006	-0.009	114.981	0.000	0.000	0.000	0.000	0.000	0.000
339	A	335	SER	0	-0.026	0.002	113.515	0.000	0.000	0.000	0.000	0.000	0.000
340	A	336	LYS	1	0.846	0.930	108.431	-0.010	-0.010	0.000	0.000	0.000	0.000
341	A	337	SER	0	0.022	0.002	114.094	0.000	0.000	0.000	0.000	0.000	0.000
342	A	338	CYS	0	-0.033	-0.012	109.958	0.000	0.000	0.000	0.000	0.000	0.000
343	A	339	LEU	0	0.024	0.018	112.648	0.000	0.000	0.000	0.000	0.000	0.000
344	A	340	LEU	0	-0.033	-0.019	108.365	0.000	0.000	0.000	0.000	0.000	0.000
345	A	341	GLN	0	0.026	0.001	109.164	0.000	0.000	0.000	0.000	0.000	0.000
346	A	342	ALA	0	0.020	0.026	107.819	0.000	0.000	0.000	0.000	0.000	0.000
347	A	343	ASP	-1	-0.786	-0.886	104.840	0.010	0.010	0.000	0.000	0.000	0.000
348	A	344	SER	0	0.015	-0.008	107.520	0.000	0.000	0.000	0.000	0.000	0.000
349	A	345	GLU	-1	-0.811	-0.912	109.906	0.009	0.009	0.000	0.000	0.000	0.000
350	A	346	ARG	1	0.772	0.858	106.210	-0.011	-0.011	0.000	0.000	0.000	0.000
351	A	347	LEU	0	0.044	0.023	104.974	0.000	0.000	0.000	0.000	0.000	0.000
352	A	348	LEU	0	-0.063	-0.022	108.946	0.000	0.000	0.000	0.000	0.000	0.000
353	A	349	GLN	0	-0.011	-0.028	112.013	0.000	0.000	0.000	0.000	0.000	0.000
354	A	350	LEU	0	0.033	0.045	106.655	0.000	0.000	0.000	0.000	0.000	0.000
355	A	351	TRP	0	0.032	-0.001	103.882	0.000	0.000	0.000	0.000	0.000	0.000
356	A	352	VAL	0	-0.047	-0.024	110.122	0.000	0.000	0.000	0.000	0.000	0.000
357	A	353	SER	0	0.001	-0.008	113.386	0.000	0.000	0.000	0.000	0.000	0.000
358	A	354	ALA	0	0.045	0.030	108.869	0.000	0.000	0.000	0.000	0.000	0.000
359	A	355	VAL	0	0.002	0.007	109.926	0.000	0.000	0.000	0.000	0.000	0.000
360	A	356	GLN	0	-0.012	-0.013	111.936	0.000	0.000	0.000	0.000	0.000	0.000
361	A	357	SER	0	0.020	0.008	112.436	0.000	0.000	0.000	0.000	0.000	0.000
362	A	358	SER	0	-0.053	-0.042	109.779	0.000	0.000	0.000	0.000	0.000	0.000
363	A	359	ILE	0	-0.042	-0.024	111.750	0.000	0.000	0.000	0.000	0.000	0.000
364	A	360	ALA	0	-0.013	-0.008	114.738	0.000	0.000	0.000	0.000	0.000	0.000
365	A	361	SER	0	-0.018	-0.004	110.584	0.000	0.000	0.000	0.000	0.000	0.000
366	A	362	ALA	0	0.006	0.012	112.123	0.000	0.000	0.000	0.000	0.000	0.000
367	A	363	PHE	0	-0.041	-0.022	113.277	0.000	0.000	0.000	0.000	0.000	0.000
368	A	364	SER	0	-0.081	-0.027	113.354	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)