FMO DATABASE

FMODB ID: K29R3

Calculation Name: 4GTN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4GTN

Chain ID: A

ChEMBL ID:

UniProt ID: P00500

Base Structure: X-ray

Registration Date: 2023-09-26

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	341
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5116697.177551
FMO2-HF: Nuclear repulsion	4986293.05965
FMO2-HF: Total energy	-130404.117901
FMO2-MP2: Total energy	-130779.291639

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:17:PRO)

Summations of interaction energy for fragment #1(A:17: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.
-4.262	0.541	5.534	-4.105	-6.232	0.007

Interaction energy analysis for fragmet #1(A:17:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.082 / q_NPA : 0.009

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	19	LEU	0	0.042	0.016	2.362	-3.865	0.159	1.031	-1.836	-3.219	0.004
4	A	20	ARG	1	0.940	0.992	1.813	-1.189	-0.757	4.499	-2.234	-2.697	0.003
5	A	21	ALA	0	-0.002	-0.009	3.512	0.756	1.103	0.004	-0.035	-0.316	0.000
6	A	22	ASN	0	0.025	0.006	5.618	0.313	0.313	0.000	0.000	0.000	0.000
7	A	23	ILE	0	0.082	0.054	6.360	0.208	0.208	0.000	0.000	0.000	0.000
8	A	24	GLN	0	-0.003	-0.002	7.481	0.273	0.273	0.000	0.000	0.000	0.000
9	A	25	GLN	0	-0.014	-0.002	9.415	0.082	0.082	0.000	0.000	0.000	0.000
10	A	26	ALA	0	0.048	0.021	11.175	0.056	0.056	0.000	0.000	0.000	0.000
11	A	27	LEU	0	0.023	0.011	11.281	0.043	0.043	0.000	0.000	0.000	0.000
12	A	28	ASN	0	-0.011	-0.006	13.678	0.030	0.030	0.000	0.000	0.000	0.000
13	A	29	HIS	0	-0.001	0.005	15.382	0.036	0.036	0.000	0.000	0.000	0.000
14	A	30	ILE	0	0.053	0.040	15.780	0.015	0.015	0.000	0.000	0.000	0.000
15	A	31	THR	0	-0.073	-0.044	18.011	0.017	0.017	0.000	0.000	0.000	0.000
16	A	32	LYS	1	0.851	0.936	17.678	0.078	0.078	0.000	0.000	0.000	0.000
17	A	33	ASN	0	-0.024	-0.019	21.823	0.001	0.001	0.000	0.000	0.000	0.000
18	A	34	ILE	0	-0.042	-0.014	20.169	0.002	0.002	0.000	0.000	0.000	0.000
19	A	35	HIS	0	0.032	0.023	19.952	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	36	LEU	0	-0.040	-0.014	14.943	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	37	THR	0	0.028	-0.015	17.541	0.008	0.008	0.000	0.000	0.000	0.000
22	A	38	GLN	0	0.019	-0.013	17.882	-0.026	-0.026	0.000	0.000	0.000	0.000
23	A	39	ALA	0	0.027	0.017	15.694	-0.015	-0.015	0.000	0.000	0.000	0.000
24	A	40	GLN	0	0.020	0.026	13.571	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	41	MET	0	-0.011	0.006	13.187	-0.050	-0.050	0.000	0.000	0.000	0.000
26	A	42	GLU	-1	-0.812	-0.881	14.369	-0.232	-0.232	0.000	0.000	0.000	0.000
27	A	43	ASP	-1	-0.887	-0.930	9.850	-0.492	-0.492	0.000	0.000	0.000	0.000
28	A	44	VAL	0	-0.029	-0.015	9.825	-0.073	-0.073	0.000	0.000	0.000	0.000
29	A	45	MET	0	0.007	-0.001	10.793	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	46	ARG	1	0.824	0.880	11.047	0.307	0.307	0.000	0.000	0.000	0.000
31	A	47	SER	0	-0.044	-0.046	6.855	-0.090	-0.090	0.000	0.000	0.000	0.000
32	A	48	ILE	0	-0.044	-0.019	8.573	0.014	0.014	0.000	0.000	0.000	0.000
33	A	49	MET	0	-0.025	-0.008	11.172	0.045	0.045	0.000	0.000	0.000	0.000
34	A	50	GLN	0	-0.057	-0.023	9.335	0.036	0.036	0.000	0.000	0.000	0.000
35	A	51	GLY	0	-0.017	0.002	9.646	-0.045	-0.045	0.000	0.000	0.000	0.000
36	A	52	ASN	0	-0.050	-0.018	4.848	-0.210	-0.210	0.000	0.000	0.000	0.000
37	A	53	ALA	0	-0.012	-0.007	5.581	-0.077	-0.077	0.000	0.000	0.000	0.000
38	A	54	THR	0	-0.021	-0.018	8.002	0.043	0.043	0.000	0.000	0.000	0.000
39	A	55	GLU	-1	-0.822	-0.925	10.047	-0.046	-0.046	0.000	0.000	0.000	0.000
40	A	56	ALA	0	-0.002	0.003	13.271	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	57	GLN	0	-0.021	-0.014	6.783	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	58	ILE	0	0.041	0.029	12.199	-0.022	-0.022	0.000	0.000	0.000	0.000
43	A	59	GLY	0	0.047	0.018	14.374	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	60	ALA	0	-0.026	-0.016	14.592	0.000	0.000	0.000	0.000	0.000	0.000
45	A	61	LEU	0	-0.003	-0.004	11.769	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	62	MET	0	-0.039	-0.002	16.090	0.001	0.001	0.000	0.000	0.000	0.000
47	A	63	MET	0	0.002	0.002	19.322	0.003	0.003	0.000	0.000	0.000	0.000
48	A	64	GLY	0	0.000	-0.012	19.088	0.004	0.004	0.000	0.000	0.000	0.000
49	A	65	LEU	0	-0.034	-0.030	17.285	0.000	0.000	0.000	0.000	0.000	0.000
50	A	66	ARG	1	0.939	0.981	20.979	0.053	0.053	0.000	0.000	0.000	0.000
51	A	67	MET	0	-0.087	-0.052	23.551	0.006	0.006	0.000	0.000	0.000	0.000
52	A	68	LYS	1	0.752	0.867	20.510	0.103	0.103	0.000	0.000	0.000	0.000
53	A	69	GLY	0	0.018	0.025	24.602	0.004	0.004	0.000	0.000	0.000	0.000
54	A	70	GLU	-1	-0.906	-0.962	22.452	-0.088	-0.088	0.000	0.000	0.000	0.000
55	A	71	SER	0	0.010	0.005	23.452	0.005	0.005	0.000	0.000	0.000	0.000
56	A	72	ILE	0	0.059	0.020	24.714	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	73	ASP	-1	-0.811	-0.876	22.820	-0.111	-0.111	0.000	0.000	0.000	0.000
58	A	74	GLU	-1	-0.788	-0.874	19.579	-0.136	-0.136	0.000	0.000	0.000	0.000
59	A	75	ILE	0	0.046	0.011	20.463	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	76	THR	0	-0.020	-0.021	22.605	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	77	ALA	0	-0.018	-0.008	18.347	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	78	ALA	0	0.021	0.001	17.975	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	79	ALA	0	0.037	0.018	19.022	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	80	ARG	1	0.813	0.890	20.422	0.151	0.151	0.000	0.000	0.000	0.000
65	A	81	VAL	0	-0.010	0.000	14.889	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	82	MET	0	-0.046	-0.024	17.517	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	83	ARG	1	0.960	0.979	19.909	0.113	0.113	0.000	0.000	0.000	0.000
68	A	84	GLU	-1	-0.836	-0.896	17.605	-0.208	-0.208	0.000	0.000	0.000	0.000
69	A	85	DLE	0	-0.051	-0.023	15.461	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	86	ALA	0	0.001	0.024	19.511	0.005	0.005	0.000	0.000	0.000	0.000
71	A	87	ILE	0	-0.024	-0.001	23.139	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	88	LYS	1	0.796	0.863	22.532	0.134	0.134	0.000	0.000	0.000	0.000
73	A	89	ILE	0	-0.020	0.004	28.446	0.000	0.000	0.000	0.000	0.000	0.000
74	A	90	ASP	-1	-0.850	-0.907	32.119	-0.069	-0.069	0.000	0.000	0.000	0.000
75	A	91	VAL	0	0.016	0.004	34.132	0.004	0.004	0.000	0.000	0.000	0.000
76	A	92	SER	0	-0.086	-0.061	34.889	0.003	0.003	0.000	0.000	0.000	0.000
77	A	93	ASP	-1	-0.831	-0.887	36.974	-0.049	-0.049	0.000	0.000	0.000	0.000
78	A	94	ILE	0	-0.038	-0.010	40.133	0.003	0.003	0.000	0.000	0.000	0.000
79	A	95	GLN	0	-0.013	-0.012	41.646	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	96	TYR	0	-0.040	-0.019	44.015	0.001	0.001	0.000	0.000	0.000	0.000
81	A	97	LEU	0	0.036	0.040	36.808	0.001	0.001	0.000	0.000	0.000	0.000
82	A	98	VAL	0	-0.051	-0.038	38.766	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	99	ASP	-1	-0.773	-0.896	33.607	-0.061	-0.061	0.000	0.000	0.000	0.000
84	A	100	ILE	0	-0.006	-0.001	37.055	0.001	0.001	0.000	0.000	0.000	0.000
85	A	101	VAL	0	-0.042	-0.019	32.152	0.000	0.000	0.000	0.000	0.000	0.000
86	A	102	GLY	0	0.080	0.048	33.517	0.002	0.002	0.000	0.000	0.000	0.000
87	A	103	THR	0	-0.100	-0.050	29.684	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	104	GLY	0	-0.028	0.009	31.378	0.000	0.000	0.000	0.000	0.000	0.000
89	A	105	GLY	0	0.028	0.004	34.020	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	106	ASP	-1	-0.888	-0.939	35.811	-0.032	-0.032	0.000	0.000	0.000	0.000
91	A	107	GLY	0	0.007	0.026	37.680	0.001	0.001	0.000	0.000	0.000	0.000
92	A	108	GLN	0	-0.112	-0.068	38.964	0.002	0.002	0.000	0.000	0.000	0.000
93	A	109	ASN	0	0.015	-0.006	41.113	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	110	LEU	0	0.062	0.035	42.771	0.002	0.002	0.000	0.000	0.000	0.000
95	A	111	PHE	0	0.010	0.000	43.389	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	112	ASN	0	0.032	0.020	40.260	0.001	0.001	0.000	0.000	0.000	0.000
97	A	113	VAL	0	0.072	0.047	43.222	0.000	0.000	0.000	0.000	0.000	0.000
98	A	114	SER	0	0.044	0.026	39.145	0.000	0.000	0.000	0.000	0.000	0.000
99	A	115	THR	0	-0.002	0.000	41.155	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	116	ALA	0	0.033	0.011	42.566	0.000	0.000	0.000	0.000	0.000	0.000
101	A	117	SER	0	-0.007	-0.026	43.508	0.001	0.001	0.000	0.000	0.000	0.000
102	A	118	SER	0	-0.029	-0.010	41.569	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	119	PHE	0	0.017	0.005	43.767	0.000	0.000	0.000	0.000	0.000	0.000
104	A	120	VAL	0	-0.006	-0.001	47.107	0.001	0.001	0.000	0.000	0.000	0.000
105	A	121	ILE	0	0.007	-0.004	43.097	0.001	0.001	0.000	0.000	0.000	0.000
106	A	122	ALA	0	0.013	0.020	45.477	0.000	0.000	0.000	0.000	0.000	0.000
107	A	123	ALA	0	-0.076	-0.053	47.125	0.001	0.001	0.000	0.000	0.000	0.000
108	A	124	ALA	0	-0.031	-0.013	49.584	0.001	0.001	0.000	0.000	0.000	0.000
109	A	125	GLY	0	-0.012	0.006	49.625	0.001	0.001	0.000	0.000	0.000	0.000
110	A	126	ALA	0	-0.043	-0.008	44.889	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	127	THR	0	-0.015	-0.010	41.182	0.001	0.001	0.000	0.000	0.000	0.000
112	A	128	ILE	0	-0.031	-0.016	39.066	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	129	ALA	0	0.005	0.007	35.992	0.001	0.001	0.000	0.000	0.000	0.000
114	A	130	LYS	1	0.855	0.931	35.094	0.050	0.050	0.000	0.000	0.000	0.000
115	A	131	HIS	0	-0.036	-0.011	28.524	0.002	0.002	0.000	0.000	0.000	0.000
116	A	132	GLY	0	0.052	0.024	32.167	0.003	0.003	0.000	0.000	0.000	0.000
117	A	133	ASN	0	0.009	-0.003	30.508	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	142	SER	0	-0.016	-0.010	37.747	0.000	0.000	0.000	0.000	0.000	0.000
119	A	143	SER	0	0.045	0.007	36.972	0.000	0.000	0.000	0.000	0.000	0.000
120	A	144	ASP	-1	-0.864	-0.936	38.884	-0.031	-0.031	0.000	0.000	0.000	0.000
121	A	145	LEU	0	-0.027	-0.005	41.601	0.001	0.001	0.000	0.000	0.000	0.000
122	A	146	LEU	0	0.011	0.003	40.030	0.001	0.001	0.000	0.000	0.000	0.000
123	A	147	GLU	-1	-0.746	-0.880	40.788	-0.033	-0.033	0.000	0.000	0.000	0.000
124	A	148	GLN	0	-0.103	-0.056	44.198	0.002	0.002	0.000	0.000	0.000	0.000
125	A	149	ALA	0	-0.083	-0.039	46.650	0.002	0.002	0.000	0.000	0.000	0.000
126	A	150	GLY	0	-0.006	-0.002	47.863	0.000	0.000	0.000	0.000	0.000	0.000
127	A	151	ILE	0	-0.057	-0.021	43.388	0.000	0.000	0.000	0.000	0.000	0.000
128	A	152	ASN	0	-0.033	-0.030	42.160	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	153	LEU	0	-0.015	-0.021	38.264	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	154	ASP	-1	-0.906	-0.908	37.776	-0.039	-0.039	0.000	0.000	0.000	0.000
131	A	155	LEU	0	-0.044	-0.043	37.478	0.001	0.001	0.000	0.000	0.000	0.000
132	A	156	ASP	-1	-0.830	-0.902	34.835	-0.052	-0.052	0.000	0.000	0.000	0.000
133	A	157	MET	0	0.010	-0.006	30.632	0.001	0.001	0.000	0.000	0.000	0.000
134	A	158	GLN	0	0.005	-0.007	34.125	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	159	GLN	0	0.004	0.001	37.087	0.001	0.001	0.000	0.000	0.000	0.000
136	A	160	THR	0	0.009	0.005	35.697	0.002	0.002	0.000	0.000	0.000	0.000
137	A	161	GLU	-1	-0.821	-0.903	36.347	-0.055	-0.055	0.000	0.000	0.000	0.000
138	A	162	ARG	1	0.795	0.869	38.569	0.039	0.039	0.000	0.000	0.000	0.000
139	A	163	CYS	0	-0.061	-0.015	40.987	0.002	0.002	0.000	0.000	0.000	0.000
140	A	164	ILE	0	-0.009	-0.001	36.937	0.001	0.001	0.000	0.000	0.000	0.000
141	A	165	ARG	1	0.745	0.822	38.508	0.051	0.051	0.000	0.000	0.000	0.000
142	A	166	GLU	-1	-0.831	-0.881	43.515	-0.034	-0.034	0.000	0.000	0.000	0.000
143	A	167	MET	0	-0.024	0.004	45.468	0.002	0.002	0.000	0.000	0.000	0.000
144	A	168	GLY	0	0.034	0.036	44.806	0.001	0.001	0.000	0.000	0.000	0.000
145	A	169	VAL	0	-0.015	-0.020	41.955	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	170	GLY	0	0.002	0.005	39.632	0.001	0.001	0.000	0.000	0.000	0.000
147	A	171	PHE	0	-0.020	-0.019	37.478	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	172	LEU	0	0.010	0.009	32.272	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	173	PHE	0	0.003	0.012	32.207	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	174	ALA	0	0.103	0.021	29.889	0.000	0.000	0.000	0.000	0.000	0.000
151	A	175	PRO	0	-0.148	-0.069	25.906	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	176	ASN	0	0.082	0.044	26.869	0.000	0.000	0.000	0.000	0.000	0.000
153	A	177	HIS	0	0.018	-0.011	23.448	-0.012	-0.012	0.000	0.000	0.000	0.000
154	A	178	HIS	0	0.012	-0.026	22.913	0.008	0.008	0.000	0.000	0.000	0.000
155	A	179	LYN	0	0.011	0.052	19.477	0.011	0.011	0.000	0.000	0.000	0.000
156	A	180	ALA	0	-0.003	0.007	18.620	0.007	0.007	0.000	0.000	0.000	0.000
157	A	181	MET	0	0.008	0.008	18.114	-0.016	-0.016	0.000	0.000	0.000	0.000
158	A	182	LYS	1	0.958	0.964	15.301	0.135	0.135	0.000	0.000	0.000	0.000
159	A	183	TYR	0	-0.009	-0.004	12.864	0.032	0.032	0.000	0.000	0.000	0.000
160	A	184	ALA	0	0.043	0.033	16.043	0.007	0.007	0.000	0.000	0.000	0.000
161	A	185	VAL	0	-0.024	-0.012	18.116	0.014	0.014	0.000	0.000	0.000	0.000
162	A	186	GLY	0	0.019	0.024	19.818	0.008	0.008	0.000	0.000	0.000	0.000
163	A	187	PRO	0	0.110	0.037	16.650	0.006	0.006	0.000	0.000	0.000	0.000
164	A	188	ARG	1	0.919	0.971	19.786	0.086	0.086	0.000	0.000	0.000	0.000
165	A	189	ARG	1	0.804	0.893	22.512	0.026	0.026	0.000	0.000	0.000	0.000
166	A	190	GLU	-1	-0.871	-0.927	20.413	-0.015	-0.015	0.000	0.000	0.000	0.000
167	A	191	LEU	0	-0.049	-0.030	20.554	0.005	0.005	0.000	0.000	0.000	0.000
168	A	192	GLY	0	0.014	0.024	24.380	0.003	0.003	0.000	0.000	0.000	0.000
169	A	193	ILE	0	-0.060	-0.018	23.222	0.001	0.001	0.000	0.000	0.000	0.000
170	A	194	ARG	1	0.818	0.909	26.012	0.035	0.035	0.000	0.000	0.000	0.000
171	A	195	SER	0	0.030	-0.001	22.029	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	196	ILE	0	0.116	0.051	19.323	0.002	0.002	0.000	0.000	0.000	0.000
173	A	197	PHE	0	0.012	-0.014	16.230	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	198	ASN	0	-0.059	-0.034	22.289	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	199	LEU	0	0.046	0.031	25.062	0.004	0.004	0.000	0.000	0.000	0.000
176	A	200	LEU	0	-0.003	-0.013	19.928	0.000	0.000	0.000	0.000	0.000	0.000
177	A	201	GLY	0	-0.001	0.013	24.059	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	202	PRO	0	0.020	-0.004	25.835	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	203	LEU	0	-0.001	0.007	25.702	0.002	0.002	0.000	0.000	0.000	0.000
180	A	204	THR	0	-0.080	-0.042	23.197	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	205	ASN	0	0.006	-0.015	26.209	0.000	0.000	0.000	0.000	0.000	0.000
182	A	206	PRO	0	-0.014	0.007	28.036	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	207	ALA	0	0.007	-0.005	28.974	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	208	GLY	0	0.019	0.027	30.979	0.002	0.002	0.000	0.000	0.000	0.000
185	A	209	VAL	0	-0.009	-0.003	31.903	0.003	0.003	0.000	0.000	0.000	0.000
186	A	210	LYS	1	0.849	0.909	33.078	0.062	0.062	0.000	0.000	0.000	0.000
187	A	211	ARG	1	0.829	0.924	35.283	0.048	0.048	0.000	0.000	0.000	0.000
188	A	212	PHE	0	0.021	-0.001	32.014	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	213	VAL	0	0.024	0.022	36.920	0.001	0.001	0.000	0.000	0.000	0.000
190	A	214	ILE	0	-0.020	-0.021	31.893	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	215	GLY	0	0.069	0.043	35.485	0.002	0.002	0.000	0.000	0.000	0.000
192	A	216	VAL	0	-0.036	-0.034	32.184	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	217	PHE	0	-0.015	-0.031	28.857	0.003	0.003	0.000	0.000	0.000	0.000
194	A	218	SER	0	-0.058	-0.063	34.675	0.002	0.002	0.000	0.000	0.000	0.000
195	A	219	ASP	-1	-0.719	-0.834	36.037	-0.035	-0.035	0.000	0.000	0.000	0.000
196	A	220	GLU	-1	-0.856	-0.909	34.490	-0.039	-0.039	0.000	0.000	0.000	0.000
197	A	221	LEU	0	-0.027	-0.013	29.620	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	222	CYS	0	-0.039	0.001	32.968	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	223	ARG	1	0.856	0.899	34.723	0.044	0.044	0.000	0.000	0.000	0.000
200	A	224	PRO	0	-0.003	-0.009	30.199	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	225	ILE	0	0.058	0.018	28.401	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	226	ALA	0	0.012	0.020	31.201	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	227	GLU	-1	-0.806	-0.912	31.654	-0.060	-0.060	0.000	0.000	0.000	0.000
204	A	228	VAL	0	-0.026	-0.006	26.535	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	229	MET	0	-0.005	-0.004	28.928	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	230	LYS	1	0.855	0.937	30.972	0.058	0.058	0.000	0.000	0.000	0.000
207	A	231	GLN	0	-0.025	-0.003	26.722	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	232	LEU	0	-0.092	-0.038	24.662	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	233	GLY	0	0.000	0.002	28.394	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	234	ALA	0	-0.048	-0.027	31.693	0.003	0.003	0.000	0.000	0.000	0.000
211	A	235	GLU	-1	-0.836	-0.903	33.899	-0.054	-0.054	0.000	0.000	0.000	0.000
212	A	236	HIS	0	-0.097	-0.059	37.676	0.002	0.002	0.000	0.000	0.000	0.000
213	A	237	VAL	0	-0.002	0.003	34.543	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	238	MET	0	-0.001	0.020	37.898	0.002	0.002	0.000	0.000	0.000	0.000
215	A	239	VAL	0	-0.036	-0.009	34.363	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	240	VAL	0	0.011	0.001	37.253	0.002	0.002	0.000	0.000	0.000	0.000
217	A	241	HIS	1	0.907	0.935	37.659	0.034	0.034	0.000	0.000	0.000	0.000
218	A	242	SER	0	-0.002	-0.008	39.655	0.001	0.001	0.000	0.000	0.000	0.000
219	A	243	LYS	1	0.868	0.915	42.294	0.028	0.028	0.000	0.000	0.000	0.000
220	A	244	ASP	-1	-0.802	-0.831	44.338	-0.025	-0.025	0.000	0.000	0.000	0.000
221	A	245	GLY	0	0.019	0.005	40.595	0.001	0.001	0.000	0.000	0.000	0.000
222	A	246	LEU	0	-0.009	0.005	39.955	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	247	ASP	-1	-0.905	-0.951	35.768	-0.044	-0.044	0.000	0.000	0.000	0.000
224	A	248	GLU	-1	-0.843	-0.950	38.108	-0.036	-0.036	0.000	0.000	0.000	0.000
225	A	249	ILE	0	-0.044	-0.027	41.048	0.001	0.001	0.000	0.000	0.000	0.000
226	A	250	SER	0	-0.010	-0.035	44.457	0.001	0.001	0.000	0.000	0.000	0.000
227	A	251	LEU	0	-0.005	-0.011	46.719	0.000	0.000	0.000	0.000	0.000	0.000
228	A	252	ALA	0	-0.004	-0.024	49.308	0.001	0.001	0.000	0.000	0.000	0.000
229	A	253	SER	0	-0.092	-0.061	47.401	0.001	0.001	0.000	0.000	0.000	0.000
230	A	254	GLN	0	0.000	0.004	47.447	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	255	THR	0	-0.008	-0.013	42.925	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	256	TYR	0	-0.045	-0.035	39.635	0.002	0.002	0.000	0.000	0.000	0.000
233	A	257	ILE	0	0.002	-0.006	41.085	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	258	ALA	0	0.011	0.018	37.436	0.001	0.001	0.000	0.000	0.000	0.000
235	A	259	GLU	-1	-0.758	-0.845	39.003	-0.039	-0.039	0.000	0.000	0.000	0.000
236	A	260	LEU	0	-0.031	0.002	34.795	0.000	0.000	0.000	0.000	0.000	0.000
237	A	261	LYS	1	0.908	0.909	38.735	0.037	0.037	0.000	0.000	0.000	0.000
238	A	262	ASN	0	0.001	0.007	41.394	0.000	0.000	0.000	0.000	0.000	0.000
239	A	263	GLY	0	0.004	0.009	37.956	0.000	0.000	0.000	0.000	0.000	0.000
240	A	264	GLU	-1	-0.951	-0.972	38.661	-0.040	-0.040	0.000	0.000	0.000	0.000
241	A	265	VAL	0	-0.022	-0.018	35.956	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	266	THR	0	-0.037	-0.005	39.436	0.002	0.002	0.000	0.000	0.000	0.000
243	A	267	GLU	-1	-0.776	-0.875	39.524	-0.044	-0.044	0.000	0.000	0.000	0.000
244	A	268	TRP	0	-0.058	-0.031	42.601	0.002	0.002	0.000	0.000	0.000	0.000
245	A	269	VAL	0	-0.012	-0.009	44.627	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	270	LEU	0	0.008	0.026	46.655	0.001	0.001	0.000	0.000	0.000	0.000
247	A	271	ASN	0	-0.037	-0.034	48.717	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	272	PRO	0	0.042	0.024	50.810	0.000	0.000	0.000	0.000	0.000	0.000
249	A	273	GLU	-1	-0.737	-0.848	52.765	-0.020	-0.020	0.000	0.000	0.000	0.000
250	A	274	ASP	-1	-0.844	-0.907	52.079	-0.024	-0.024	0.000	0.000	0.000	0.000
251	A	275	VAL	0	-0.111	-0.074	51.832	0.000	0.000	0.000	0.000	0.000	0.000
252	A	276	ASN	0	-0.073	-0.034	55.001	0.000	0.000	0.000	0.000	0.000	0.000
253	A	277	ILE	0	0.014	0.012	53.216	0.000	0.000	0.000	0.000	0.000	0.000
254	A	278	PRO	0	-0.016	-0.013	55.980	0.000	0.000	0.000	0.000	0.000	0.000
255	A	279	SER	0	-0.010	-0.028	53.839	0.000	0.000	0.000	0.000	0.000	0.000
256	A	280	GLN	0	-0.036	-0.024	53.959	0.001	0.001	0.000	0.000	0.000	0.000
257	A	281	THR	0	0.047	0.026	53.032	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	282	LEU	0	0.075	0.036	46.821	0.000	0.000	0.000	0.000	0.000	0.000
259	A	283	SER	0	-0.029	-0.015	51.037	0.000	0.000	0.000	0.000	0.000	0.000
260	A	284	GLY	0	0.066	0.022	52.888	0.000	0.000	0.000	0.000	0.000	0.000
261	A	285	LEU	0	0.003	0.007	48.991	0.000	0.000	0.000	0.000	0.000	0.000
262	A	286	ILE	0	-0.030	0.000	46.337	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	287	VAL	0	-0.042	-0.018	45.644	0.001	0.001	0.000	0.000	0.000	0.000
264	A	288	GLU	-1	-0.953	-0.973	46.184	-0.016	-0.016	0.000	0.000	0.000	0.000
265	A	289	ASP	-1	-0.790	-0.915	44.955	-0.020	-0.020	0.000	0.000	0.000	0.000
266	A	290	SER	0	0.037	0.019	43.479	0.000	0.000	0.000	0.000	0.000	0.000
267	A	291	ASN	0	0.042	0.032	45.311	0.000	0.000	0.000	0.000	0.000	0.000
268	A	292	ALA	0	-0.036	-0.022	48.931	0.000	0.000	0.000	0.000	0.000	0.000
269	A	293	SER	0	0.013	-0.002	44.701	0.000	0.000	0.000	0.000	0.000	0.000
270	A	294	LEU	0	-0.004	0.010	47.715	0.000	0.000	0.000	0.000	0.000	0.000
271	A	295	LYS	1	0.842	0.909	48.973	0.018	0.018	0.000	0.000	0.000	0.000
272	A	296	LEU	0	0.020	0.017	50.009	0.000	0.000	0.000	0.000	0.000	0.000
273	A	297	ILE	0	0.018	0.012	46.055	0.000	0.000	0.000	0.000	0.000	0.000
274	A	298	LYS	1	0.936	0.960	50.623	0.022	0.022	0.000	0.000	0.000	0.000
275	A	299	ASP	-1	-0.814	-0.863	53.400	-0.018	-0.018	0.000	0.000	0.000	0.000
276	A	300	ALA	0	0.043	0.012	52.202	0.000	0.000	0.000	0.000	0.000	0.000
277	A	301	LEU	0	-0.030	0.005	49.444	0.000	0.000	0.000	0.000	0.000	0.000
278	A	302	GLY	0	0.013	0.016	54.092	0.000	0.000	0.000	0.000	0.000	0.000
279	A	303	ARG	1	0.865	0.920	57.513	0.019	0.019	0.000	0.000	0.000	0.000
280	A	304	LYS	1	0.879	0.935	60.907	0.015	0.015	0.000	0.000	0.000	0.000
281	A	305	LYS	1	0.816	0.904	56.268	0.021	0.021	0.000	0.000	0.000	0.000
282	A	306	SER	0	-0.032	-0.054	58.417	0.001	0.001	0.000	0.000	0.000	0.000
283	A	307	ASP	-1	-0.855	-0.936	60.027	-0.015	-0.015	0.000	0.000	0.000	0.000
284	A	308	ILE	0	-0.073	-0.029	53.923	0.000	0.000	0.000	0.000	0.000	0.000
285	A	309	GLY	0	0.047	0.024	55.327	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	310	GLU	-1	-0.915	-0.962	55.406	-0.018	-0.018	0.000	0.000	0.000	0.000
287	A	311	LYS	1	0.804	0.909	53.387	0.017	0.017	0.000	0.000	0.000	0.000
288	A	312	ALA	0	0.007	-0.015	51.269	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	313	ALA	0	0.001	0.002	51.061	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	314	ASN	0	0.044	0.027	52.422	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	315	MET	0	-0.029	-0.003	45.523	0.000	0.000	0.000	0.000	0.000	0.000
292	A	316	ILE	0	0.001	-0.001	47.689	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	317	ALA	0	0.007	0.011	48.292	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	318	LEU	0	-0.007	0.008	48.195	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	319	ASN	0	0.012	0.012	43.737	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	320	ALA	0	0.036	0.004	44.716	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	321	GLY	0	0.007	0.009	46.430	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	322	ALA	0	-0.028	-0.016	43.476	0.000	0.000	0.000	0.000	0.000	0.000
299	A	323	GLY	0	0.041	0.015	42.600	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	324	ILE	0	0.015	0.002	43.601	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	325	TYR	0	-0.071	-0.045	45.233	0.000	0.000	0.000	0.000	0.000	0.000
302	A	326	VAL	0	0.001	0.012	40.310	0.000	0.000	0.000	0.000	0.000	0.000
303	A	327	SER	0	-0.039	-0.036	42.172	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	328	GLY	0	-0.010	-0.015	43.390	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	329	LEU	0	-0.045	-0.002	45.987	0.001	0.001	0.000	0.000	0.000	0.000
306	A	330	ALA	0	-0.012	0.002	48.438	0.002	0.002	0.000	0.000	0.000	0.000
307	A	331	THR	0	-0.006	-0.019	48.679	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	332	SER	0	-0.010	-0.015	49.804	0.000	0.000	0.000	0.000	0.000	0.000
309	A	333	TYR	0	0.058	0.008	47.014	0.000	0.000	0.000	0.000	0.000	0.000
310	A	334	LYS	1	0.935	0.976	49.223	0.025	0.025	0.000	0.000	0.000	0.000
311	A	335	GLN	0	0.006	0.005	52.784	0.000	0.000	0.000	0.000	0.000	0.000
312	A	336	GLY	0	0.059	0.030	49.689	0.000	0.000	0.000	0.000	0.000	0.000
313	A	337	VAL	0	0.028	0.008	50.074	0.000	0.000	0.000	0.000	0.000	0.000
314	A	338	ALA	0	-0.080	-0.030	51.900	0.001	0.001	0.000	0.000	0.000	0.000
315	A	339	LEU	0	0.062	0.030	52.317	0.001	0.001	0.000	0.000	0.000	0.000
316	A	340	ALA	0	-0.001	0.000	50.157	0.000	0.000	0.000	0.000	0.000	0.000
317	A	341	HIS	0	-0.013	-0.010	52.109	0.000	0.000	0.000	0.000	0.000	0.000
318	A	342	ASP	-1	-0.899	-0.954	55.087	-0.021	-0.021	0.000	0.000	0.000	0.000
319	A	343	ILE	0	-0.040	-0.011	51.963	0.001	0.001	0.000	0.000	0.000	0.000
320	A	344	ILE	0	-0.044	-0.017	50.910	0.000	0.000	0.000	0.000	0.000	0.000
321	A	345	TYR	0	-0.020	-0.027	54.665	0.001	0.001	0.000	0.000	0.000	0.000
322	A	346	GLY	0	-0.024	0.012	57.979	0.001	0.001	0.000	0.000	0.000	0.000
323	A	347	GLY	0	-0.021	-0.009	56.990	0.001	0.001	0.000	0.000	0.000	0.000
324	A	348	GLN	0	0.054	0.011	55.018	0.000	0.000	0.000	0.000	0.000	0.000
325	A	349	ALA	0	0.061	0.037	50.612	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	350	LEU	0	-0.019	-0.010	51.193	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	351	GLU	-1	-0.905	-0.954	53.102	-0.022	-0.022	0.000	0.000	0.000	0.000
328	A	352	LYS	1	0.850	0.931	48.417	0.031	0.031	0.000	0.000	0.000	0.000
329	A	353	MET	0	-0.062	-0.024	47.432	0.000	0.000	0.000	0.000	0.000	0.000
330	A	354	SER	0	-0.015	-0.001	49.625	0.000	0.000	0.000	0.000	0.000	0.000
331	A	355	ILE	0	0.044	0.017	50.683	0.000	0.000	0.000	0.000	0.000	0.000
332	A	356	LEU	0	0.017	0.010	43.544	0.000	0.000	0.000	0.000	0.000	0.000
333	A	357	SER	0	-0.048	-0.024	47.174	0.000	0.000	0.000	0.000	0.000	0.000
334	A	358	GLU	-1	-0.962	-0.993	48.692	-0.023	-0.023	0.000	0.000	0.000	0.000
335	A	359	PHE	0	0.028	0.006	44.341	0.000	0.000	0.000	0.000	0.000	0.000
336	A	360	THR	0	0.006	-0.019	43.389	0.000	0.000	0.000	0.000	0.000	0.000
337	A	361	LYS	1	0.871	0.948	45.561	0.024	0.024	0.000	0.000	0.000	0.000
338	A	362	ALA	0	-0.002	0.000	48.105	0.000	0.000	0.000	0.000	0.000	0.000
339	A	363	LEU	0	-0.089	-0.044	42.707	0.000	0.000	0.000	0.000	0.000	0.000
340	A	364	LYS	1	0.825	0.930	39.775	0.036	0.036	0.000	0.000	0.000	0.000
341	A	365	GLU	-1	-1.006	-0.982	45.529	-0.026	-0.026	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:17:PRO)