FMO DATABASE

FMODB ID: 4JL8N

Calculation Name: 4NG7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4NG7

Chain ID: A

ChEMBL ID:

UniProt ID: A8AR30

Base Structure: X-ray

Registration Date: 2023-09-22

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	302
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4377594.459574
FMO2-HF: Nuclear repulsion	4259090.571156
FMO2-HF: Total energy	-118503.888418
FMO2-MP2: Total energy	-118846.275786

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:30:ILE)

Summations of interaction energy for fragment #1(A:30:ILE)

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.
-16.324	-15.61	32.057	-13.654	-19.115	-0.069

Interaction energy analysis for fragmet #1(A:30:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.035 / q_NPA : -0.012

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	32	ALA	0	0.035	0.008	3.420	-2.197	0.296	0.042	-1.052	-1.484	0.004
4	A	33	ALA	0	-0.006	0.001	4.596	0.099	0.148	-0.001	-0.008	-0.040	0.000
5	A	34	ASP	-1	-0.745	-0.865	8.358	-0.122	-0.122	0.000	0.000	0.000	0.000
6	A	35	VAL	0	0.070	0.013	11.583	0.022	0.022	0.000	0.000	0.000	0.000
7	A	36	HIS	0	-0.014	0.015	14.818	0.003	0.003	0.000	0.000	0.000	0.000
8	A	37	PRO	0	0.041	0.009	14.819	-0.003	-0.003	0.000	0.000	0.000	0.000
9	A	38	GLN	0	0.006	-0.021	13.459	-0.028	-0.028	0.000	0.000	0.000	0.000
10	A	39	GLY	0	0.012	0.016	15.649	-0.028	-0.028	0.000	0.000	0.000	0.000
11	A	40	TYR	0	-0.005	0.012	16.137	0.004	0.004	0.000	0.000	0.000	0.000
12	A	41	PRO	0	0.043	0.026	15.666	-0.030	-0.030	0.000	0.000	0.000	0.000
13	A	42	ASN	0	0.055	-0.008	13.386	-0.044	-0.044	0.000	0.000	0.000	0.000
14	A	43	VAL	0	-0.037	0.006	11.314	-0.048	-0.048	0.000	0.000	0.000	0.000
15	A	44	VAL	0	0.027	0.008	11.256	-0.084	-0.084	0.000	0.000	0.000	0.000
16	A	45	ALA	0	0.013	-0.001	12.852	-0.062	-0.062	0.000	0.000	0.000	0.000
17	A	46	VAL	0	0.017	0.011	6.445	-0.074	-0.074	0.000	0.000	0.000	0.000
18	A	47	GLN	0	0.000	-0.018	8.040	-0.220	-0.220	0.000	0.000	0.000	0.000
19	A	48	LYS	1	0.940	0.975	9.392	0.201	0.201	0.000	0.000	0.000	0.000
20	A	49	MET	0	-0.035	-0.008	6.141	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	50	GLY	0	-0.007	-0.010	5.854	-0.198	-0.198	0.000	0.000	0.000	0.000
22	A	51	GLU	-1	-0.944	-0.977	6.675	-0.653	-0.653	0.000	0.000	0.000	0.000
23	A	52	LYS	1	0.916	0.971	9.622	0.534	0.534	0.000	0.000	0.000	0.000
24	A	53	LEU	0	0.034	0.020	2.897	-0.571	-0.070	0.225	-0.110	-0.616	0.000
25	A	54	LYS	1	0.958	0.992	7.014	0.723	0.723	0.000	0.000	0.000	0.000
26	A	55	GLN	0	-0.089	-0.052	8.663	0.252	0.252	0.000	0.000	0.000	0.000
27	A	56	GLN	0	-0.053	-0.044	9.477	0.044	0.044	0.000	0.000	0.000	0.000
28	A	57	THR	0	-0.054	-0.014	7.545	-0.150	-0.150	0.000	0.000	0.000	0.000
29	A	58	ASP	-1	-0.931	-0.924	10.317	-0.244	-0.244	0.000	0.000	0.000	0.000
30	A	59	GLY	0	0.049	0.013	9.909	-0.049	-0.049	0.000	0.000	0.000	0.000
31	A	60	LYS	1	0.826	0.915	7.263	0.882	0.882	0.000	0.000	0.000	0.000
32	A	61	LEU	0	-0.042	-0.033	3.377	-0.974	-0.258	0.047	-0.140	-0.623	0.000
33	A	62	GLU	-1	-0.881	-0.940	3.185	-0.808	0.610	0.033	-0.610	-0.841	-0.001
34	A	63	ILE	0	0.014	0.008	1.829	-8.144	-13.806	19.518	-7.056	-6.801	-0.057
35	A	64	LYS	1	0.956	0.980	3.231	0.877	1.408	0.020	0.219	-0.770	0.000
36	A	65	VAL	0	0.009	-0.005	5.153	-0.006	-0.010	-0.001	-0.010	0.015	0.000
37	A	66	PHE	0	-0.066	-0.040	6.393	0.271	0.271	0.000	0.000	0.000	0.000
38	A	67	PRO	0	0.009	0.010	9.878	0.004	0.004	0.000	0.000	0.000	0.000
39	A	68	GLY	0	-0.020	-0.032	12.599	0.042	0.042	0.000	0.000	0.000	0.000
40	A	69	GLY	0	0.031	0.029	14.464	0.009	0.009	0.000	0.000	0.000	0.000
41	A	70	VAL	0	-0.054	-0.011	12.906	0.021	0.021	0.000	0.000	0.000	0.000
42	A	71	LEU	0	-0.066	-0.046	9.042	0.039	0.039	0.000	0.000	0.000	0.000
43	A	72	GLY	0	0.016	0.022	13.385	0.013	0.013	0.000	0.000	0.000	0.000
44	A	73	ASP	-1	-0.817	-0.906	15.454	0.084	0.084	0.000	0.000	0.000	0.000
45	A	74	GLU	-1	-0.750	-0.878	15.210	0.031	0.031	0.000	0.000	0.000	0.000
46	A	75	LYS	1	0.905	0.974	15.647	-0.093	-0.093	0.000	0.000	0.000	0.000
47	A	76	GLN	0	0.005	-0.006	15.255	0.013	0.013	0.000	0.000	0.000	0.000
48	A	77	MET	0	-0.009	0.016	10.607	0.029	0.029	0.000	0.000	0.000	0.000
49	A	78	ILE	0	0.059	0.028	11.532	0.028	0.028	0.000	0.000	0.000	0.000
50	A	79	GLU	-1	-0.965	-0.982	13.535	0.162	0.162	0.000	0.000	0.000	0.000
51	A	80	GLN	0	0.021	-0.013	11.704	0.055	0.055	0.000	0.000	0.000	0.000
52	A	81	ALA	0	0.045	0.041	9.073	0.054	0.054	0.000	0.000	0.000	0.000
53	A	82	GLN	0	-0.063	0.012	9.967	0.001	0.001	0.000	0.000	0.000	0.000
54	A	83	ILE	0	-0.059	-0.010	12.773	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	84	GLY	0	0.011	-0.002	8.862	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	85	ALA	0	-0.063	-0.022	8.238	0.146	0.146	0.000	0.000	0.000	0.000
57	A	86	ILE	0	-0.054	-0.032	5.813	0.205	0.205	0.000	0.000	0.000	0.000
58	A	87	ASP	-1	-0.817	-0.904	2.254	-0.972	0.633	3.269	-2.071	-2.803	-0.013
59	A	88	MET	0	0.005	0.008	2.132	-0.791	-0.582	1.813	-0.391	-1.630	0.001
60	A	89	ILE	0	-0.014	-0.003	4.976	-0.154	-0.141	-0.001	-0.001	-0.010	0.000
61	A	90	ARG	1	0.847	0.926	8.244	0.055	0.055	0.000	0.000	0.000	0.000
62	A	91	VAL	0	-0.007	0.000	10.801	0.013	0.013	0.000	0.000	0.000	0.000
63	A	92	SER	0	-0.014	-0.063	14.154	-0.016	-0.016	0.000	0.000	0.000	0.000
64	A	93	MET	0	0.011	-0.009	17.720	0.009	0.009	0.000	0.000	0.000	0.000
65	A	94	ALA	0	0.031	0.016	19.859	0.007	0.007	0.000	0.000	0.000	0.000
66	A	95	PRO	0	-0.046	-0.017	18.003	0.005	0.005	0.000	0.000	0.000	0.000
67	A	96	VAL	0	0.000	-0.006	16.685	0.011	0.011	0.000	0.000	0.000	0.000
68	A	97	ALA	0	0.047	0.035	19.386	0.002	0.002	0.000	0.000	0.000	0.000
69	A	98	ALA	0	-0.025	-0.012	22.635	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	99	ILE	0	-0.044	-0.010	17.446	0.000	0.000	0.000	0.000	0.000	0.000
71	A	100	LEU	0	-0.059	-0.050	18.939	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	101	PRO	0	0.070	0.042	21.992	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	102	ASP	-1	-0.831	-0.945	24.611	0.002	0.002	0.000	0.000	0.000	0.000
74	A	103	ILE	0	-0.006	-0.004	20.206	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	104	GLU	-1	-0.816	-0.901	23.612	0.008	0.008	0.000	0.000	0.000	0.000
76	A	105	VAL	0	0.050	0.062	26.533	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	106	PHE	0	-0.041	-0.027	21.828	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	107	THR	0	-0.122	-0.108	24.478	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	108	LEU	0	0.004	0.017	26.935	0.002	0.002	0.000	0.000	0.000	0.000
80	A	109	PRO	0	0.014	0.012	30.656	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	110	TYR	0	-0.061	-0.037	32.956	0.001	0.001	0.000	0.000	0.000	0.000
82	A	111	VAL	0	0.004	0.021	30.071	0.000	0.000	0.000	0.000	0.000	0.000
83	A	112	PHE	0	-0.041	-0.021	25.960	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	113	ARG	1	0.899	0.947	31.105	0.028	0.028	0.000	0.000	0.000	0.000
85	A	114	ASP	-1	-0.820	-0.920	31.759	-0.043	-0.043	0.000	0.000	0.000	0.000
86	A	115	GLU	-1	-0.835	-0.939	26.743	-0.059	-0.059	0.000	0.000	0.000	0.000
87	A	116	ASP	-1	-0.921	-0.942	27.190	-0.066	-0.066	0.000	0.000	0.000	0.000
88	A	117	HIS	0	-0.019	-0.011	28.711	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	118	MET	0	-0.002	0.013	22.987	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	119	HIS	1	0.878	0.892	23.518	0.076	0.076	0.000	0.000	0.000	0.000
91	A	120	LYS	1	0.930	0.979	24.415	0.062	0.062	0.000	0.000	0.000	0.000
92	A	121	ILE	0	0.000	0.020	23.880	0.000	0.000	0.000	0.000	0.000	0.000
93	A	122	ILE	0	-0.044	-0.024	19.824	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	123	ASP	-1	-0.788	-0.878	20.283	-0.112	-0.112	0.000	0.000	0.000	0.000
95	A	124	GLY	0	0.026	0.021	22.150	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	125	ASP	-1	-0.882	-0.946	22.996	-0.059	-0.059	0.000	0.000	0.000	0.000
97	A	126	ILE	0	0.006	0.007	24.204	0.003	0.003	0.000	0.000	0.000	0.000
98	A	127	GLY	0	0.054	0.028	21.443	0.005	0.005	0.000	0.000	0.000	0.000
99	A	128	LYS	1	0.928	0.965	18.159	0.080	0.080	0.000	0.000	0.000	0.000
100	A	129	SER	0	0.004	-0.001	20.207	0.007	0.007	0.000	0.000	0.000	0.000
101	A	130	ILE	0	-0.033	-0.013	20.471	0.007	0.007	0.000	0.000	0.000	0.000
102	A	131	GLY	0	0.040	0.020	17.683	0.008	0.008	0.000	0.000	0.000	0.000
103	A	132	ASP	-1	-0.892	-0.965	17.540	-0.030	-0.030	0.000	0.000	0.000	0.000
104	A	133	LYS	1	0.817	0.920	18.879	0.007	0.007	0.000	0.000	0.000	0.000
105	A	134	LEU	0	-0.098	-0.034	14.617	0.009	0.009	0.000	0.000	0.000	0.000
106	A	135	THR	0	-0.014	0.009	14.182	0.017	0.017	0.000	0.000	0.000	0.000
107	A	136	ASN	0	-0.006	-0.018	16.242	0.000	0.000	0.000	0.000	0.000	0.000
108	A	137	ASN	0	-0.023	0.002	15.972	0.003	0.003	0.000	0.000	0.000	0.000
109	A	138	PRO	0	-0.010	0.008	17.259	0.013	0.013	0.000	0.000	0.000	0.000
110	A	139	LYS	1	0.956	0.973	19.557	-0.034	-0.034	0.000	0.000	0.000	0.000
111	A	140	SER	0	-0.023	-0.010	15.855	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	141	ARG	1	0.947	0.995	14.476	-0.159	-0.159	0.000	0.000	0.000	0.000
113	A	142	LEU	0	0.015	-0.018	10.571	0.030	0.030	0.000	0.000	0.000	0.000
114	A	143	VAL	0	0.026	-0.002	9.744	-0.026	-0.026	0.000	0.000	0.000	0.000
115	A	144	PHE	0	0.030	0.011	10.714	0.019	0.019	0.000	0.000	0.000	0.000
116	A	145	LEU	0	-0.028	-0.017	6.251	0.000	0.000	0.000	0.000	0.000	0.000
117	A	146	GLY	0	-0.019	-0.008	10.965	-0.034	-0.034	0.000	0.000	0.000	0.000
118	A	147	TRP	0	-0.011	-0.009	13.394	0.023	0.023	0.000	0.000	0.000	0.000
119	A	148	MET	0	-0.040	-0.005	11.354	-0.023	-0.023	0.000	0.000	0.000	0.000
120	A	149	ASP	-1	-0.765	-0.859	16.768	-0.078	-0.078	0.000	0.000	0.000	0.000
121	A	150	SER	0	0.033	0.012	19.543	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	151	GLY	0	-0.037	0.010	21.800	0.009	0.009	0.000	0.000	0.000	0.000
123	A	152	THR	0	0.013	0.011	25.419	0.003	0.003	0.000	0.000	0.000	0.000
124	A	153	ARG	1	0.749	0.852	25.483	0.010	0.010	0.000	0.000	0.000	0.000
125	A	154	ASN	0	0.001	-0.012	29.658	0.001	0.001	0.000	0.000	0.000	0.000
126	A	155	LEU	0	0.044	0.017	33.227	0.002	0.002	0.000	0.000	0.000	0.000
127	A	156	ILE	0	-0.048	-0.002	31.421	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	157	THR	0	0.014	-0.016	36.053	0.002	0.002	0.000	0.000	0.000	0.000
129	A	158	LYS	1	0.895	0.947	39.509	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	159	ASN	0	-0.024	-0.009	42.106	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	160	PRO	0	0.029	0.022	43.470	0.000	0.000	0.000	0.000	0.000	0.000
132	A	161	VAL	0	-0.001	0.009	41.901	0.001	0.001	0.000	0.000	0.000	0.000
133	A	162	GLU	-1	-0.938	-0.972	43.232	-0.013	-0.013	0.000	0.000	0.000	0.000
134	A	163	LYS	1	0.844	0.937	45.806	0.007	0.007	0.000	0.000	0.000	0.000
135	A	164	PRO	0	0.000	-0.011	44.691	0.001	0.001	0.000	0.000	0.000	0.000
136	A	165	GLU	-1	-0.825	-0.922	45.762	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	166	ASP	-1	-0.827	-0.908	46.037	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	167	LEU	0	-0.024	-0.024	40.187	0.001	0.001	0.000	0.000	0.000	0.000
139	A	168	HIS	0	0.006	0.002	44.343	0.001	0.001	0.000	0.000	0.000	0.000
140	A	169	GLY	0	-0.065	-0.027	46.453	0.000	0.000	0.000	0.000	0.000	0.000
141	A	170	MET	0	-0.044	-0.007	42.301	0.001	0.001	0.000	0.000	0.000	0.000
142	A	171	LYS	1	0.896	0.951	40.734	-0.011	-0.011	0.000	0.000	0.000	0.000
143	A	172	ILE	0	0.035	0.035	35.754	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	173	ARG	1	0.858	0.913	27.376	-0.011	-0.011	0.000	0.000	0.000	0.000
145	A	174	VAL	0	0.013	-0.007	31.789	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	175	GLN	0	-0.047	-0.043	24.595	0.002	0.002	0.000	0.000	0.000	0.000
147	A	176	GLY	0	0.022	0.012	28.581	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	177	SER	0	-0.039	-0.021	28.151	0.003	0.003	0.000	0.000	0.000	0.000
149	A	178	PRO	0	0.082	0.030	30.096	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	179	VAL	0	0.097	0.068	30.279	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	180	ALA	0	-0.012	0.003	29.995	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	181	LEU	0	-0.031	-0.029	32.054	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	182	ASP	-1	-0.844	-0.897	35.215	0.008	0.008	0.000	0.000	0.000	0.000
154	A	183	THR	0	0.004	-0.002	34.083	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	184	LEU	0	-0.007	-0.020	34.197	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	185	LYS	1	0.943	0.985	37.506	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	186	ASP	-1	-0.898	-0.944	39.735	0.001	0.001	0.000	0.000	0.000	0.000
158	A	187	MET	0	-0.124	-0.062	37.162	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	188	GLY	0	0.002	0.000	41.215	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	189	ALA	0	-0.016	0.012	39.997	0.000	0.000	0.000	0.000	0.000	0.000
161	A	190	ASN	0	-0.050	-0.038	42.014	0.002	0.002	0.000	0.000	0.000	0.000
162	A	191	SER	0	-0.047	-0.053	36.507	0.001	0.001	0.000	0.000	0.000	0.000
163	A	192	VAL	0	-0.009	-0.005	36.280	0.002	0.002	0.000	0.000	0.000	0.000
164	A	193	ALA	0	0.033	0.026	32.232	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	194	MET	0	0.028	0.019	31.989	0.001	0.001	0.000	0.000	0.000	0.000
166	A	195	GLY	0	0.022	0.035	28.663	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	196	VAL	0	0.025	-0.016	25.001	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	197	SER	0	-0.005	0.004	27.673	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	198	GLU	-1	-0.864	-0.937	29.364	0.031	0.031	0.000	0.000	0.000	0.000
170	A	199	VAL	0	-0.027	0.002	31.069	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	200	PHE	0	0.026	0.016	32.675	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	201	SER	0	0.065	0.012	34.373	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	202	GLY	0	0.068	0.025	36.077	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	203	MET	0	-0.026	0.002	34.272	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	204	GLN	0	-0.025	0.001	38.662	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	205	THR	0	-0.107	-0.076	40.316	0.000	0.000	0.000	0.000	0.000	0.000
177	A	206	GLY	0	0.017	0.007	41.540	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	207	VAL	0	-0.068	0.007	39.173	0.000	0.000	0.000	0.000	0.000	0.000
179	A	208	ILE	0	-0.089	-0.050	35.801	0.001	0.001	0.000	0.000	0.000	0.000
180	A	209	ASP	-1	-0.806	-0.904	40.116	0.004	0.004	0.000	0.000	0.000	0.000
181	A	210	GLY	0	0.015	-0.018	37.726	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	211	ALA	0	-0.053	-0.025	32.600	0.003	0.003	0.000	0.000	0.000	0.000
183	A	212	GLU	-1	-0.722	-0.841	30.752	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	213	ASN	0	-0.024	-0.011	26.152	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	214	ASN	0	0.066	0.078	23.368	0.002	0.002	0.000	0.000	0.000	0.000
186	A	215	PRO	0	0.047	0.014	27.870	0.003	0.003	0.000	0.000	0.000	0.000
187	A	216	PRO	0	0.026	0.003	24.004	0.003	0.003	0.000	0.000	0.000	0.000
188	A	217	THR	0	-0.046	-0.036	24.600	0.004	0.004	0.000	0.000	0.000	0.000
189	A	218	PHE	0	0.044	0.011	26.059	0.005	0.005	0.000	0.000	0.000	0.000
190	A	219	VAL	0	-0.028	-0.019	28.231	0.003	0.003	0.000	0.000	0.000	0.000
191	A	220	ALA	0	-0.042	-0.011	24.676	0.003	0.003	0.000	0.000	0.000	0.000
192	A	221	HIS	0	-0.045	-0.019	24.618	0.007	0.007	0.000	0.000	0.000	0.000
193	A	222	ASN	0	-0.016	-0.016	28.889	0.001	0.001	0.000	0.000	0.000	0.000
194	A	223	TYR	0	0.051	0.008	30.422	0.002	0.002	0.000	0.000	0.000	0.000
195	A	224	MET	0	0.004	0.030	32.210	0.000	0.000	0.000	0.000	0.000	0.000
196	A	225	PRO	0	-0.073	-0.041	35.985	0.000	0.000	0.000	0.000	0.000	0.000
197	A	226	VAL	0	-0.006	0.001	36.649	0.001	0.001	0.000	0.000	0.000	0.000
198	A	227	ALA	0	-0.011	-0.011	36.748	0.001	0.001	0.000	0.000	0.000	0.000
199	A	228	LYS	1	0.927	0.974	37.779	0.008	0.008	0.000	0.000	0.000	0.000
200	A	229	ASN	0	0.004	0.027	39.708	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	230	TYR	0	-0.003	-0.020	30.886	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	231	THR	0	0.044	0.012	37.444	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	232	LEU	0	-0.036	-0.006	34.934	0.000	0.000	0.000	0.000	0.000	0.000
204	A	233	SER	0	-0.004	-0.036	35.482	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	234	GLY	0	-0.004	-0.011	32.976	0.000	0.000	0.000	0.000	0.000	0.000
206	A	235	HIS	0	0.030	0.035	32.215	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	236	PHE	0	0.002	0.006	28.126	0.002	0.002	0.000	0.000	0.000	0.000
208	A	237	ILE	0	0.017	0.002	26.080	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	238	THR	0	-0.028	-0.020	22.317	0.002	0.002	0.000	0.000	0.000	0.000
210	A	239	PRO	0	0.000	0.022	19.717	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	240	GLU	-1	-0.886	-0.962	15.965	-0.051	-0.051	0.000	0.000	0.000	0.000
212	A	241	MET	0	-0.032	-0.017	14.315	-0.009	-0.009	0.000	0.000	0.000	0.000
213	A	242	LEU	0	-0.010	0.002	7.410	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	243	LEU	0	-0.012	-0.009	9.563	0.008	0.008	0.000	0.000	0.000	0.000
215	A	244	TYR	0	0.051	0.001	1.564	-1.176	-2.877	7.075	-2.330	-3.043	-0.003
216	A	245	SER	0	-0.043	-0.067	6.293	-0.084	-0.084	0.000	0.000	0.000	0.000
217	A	246	LYS	1	0.815	0.883	7.918	-0.034	-0.034	0.000	0.000	0.000	0.000
218	A	247	VAL	0	0.019	0.005	10.087	-0.020	-0.020	0.000	0.000	0.000	0.000
219	A	248	LYS	1	0.844	0.919	5.515	-1.048	-1.048	0.000	0.000	0.000	0.000
220	A	249	TRP	0	0.080	0.049	5.579	-0.080	-0.080	0.000	0.000	0.000	0.000
221	A	250	ASP	-1	-0.796	-0.875	7.771	-0.034	-0.034	0.000	0.000	0.000	0.000
222	A	251	LYS	1	0.855	0.934	8.062	-0.279	-0.279	0.000	0.000	0.000	0.000
223	A	252	LEU	0	-0.039	-0.010	3.392	-0.349	-0.050	0.012	-0.054	-0.256	0.000
224	A	253	THR	0	-0.031	-0.023	7.666	0.078	0.078	0.000	0.000	0.000	0.000
225	A	254	ALA	0	0.081	0.019	9.027	-0.023	-0.023	0.000	0.000	0.000	0.000
226	A	255	ASP	-1	-0.881	-0.955	10.946	-0.330	-0.330	0.000	0.000	0.000	0.000
227	A	256	GLU	-1	-0.854	-0.920	5.445	-0.894	-0.894	0.000	0.000	0.000	0.000
228	A	257	GLN	0	0.006	-0.008	7.119	-0.037	-0.037	0.000	0.000	0.000	0.000
229	A	258	GLN	0	0.022	0.016	8.214	0.032	0.032	0.000	0.000	0.000	0.000
230	A	259	LYS	1	0.928	0.976	8.112	0.510	0.510	0.000	0.000	0.000	0.000
231	A	260	ILE	0	-0.022	0.005	3.829	-0.288	-0.041	0.006	-0.040	-0.213	0.000
232	A	261	LEU	0	0.023	-0.010	7.221	0.007	0.007	0.000	0.000	0.000	0.000
233	A	262	THR	0	-0.041	-0.012	10.369	0.021	0.021	0.000	0.000	0.000	0.000
234	A	263	LEU	0	0.008	-0.004	7.699	0.014	0.014	0.000	0.000	0.000	0.000
235	A	264	ALA	0	0.005	0.004	8.884	-0.008	-0.008	0.000	0.000	0.000	0.000
236	A	265	ARG	1	0.897	0.956	10.535	0.164	0.164	0.000	0.000	0.000	0.000
237	A	266	GLU	-1	-0.937	-0.981	13.169	-0.341	-0.341	0.000	0.000	0.000	0.000
238	A	267	ALA	0	0.007	0.006	11.148	0.019	0.019	0.000	0.000	0.000	0.000
239	A	268	GLN	0	-0.021	0.024	13.247	0.019	0.019	0.000	0.000	0.000	0.000
240	A	269	PHE	0	-0.057	-0.040	15.587	0.022	0.022	0.000	0.000	0.000	0.000
241	A	270	GLU	-1	-0.980	-0.985	15.052	-0.240	-0.240	0.000	0.000	0.000	0.000
242	A	271	GLN	0	0.012	-0.029	14.879	0.014	0.014	0.000	0.000	0.000	0.000
243	A	272	ARG	1	0.822	0.893	16.828	0.126	0.126	0.000	0.000	0.000	0.000
244	A	273	LYS	1	0.946	0.980	20.228	0.178	0.178	0.000	0.000	0.000	0.000
245	A	274	LEU	0	-0.033	-0.015	16.381	0.010	0.010	0.000	0.000	0.000	0.000
246	A	275	TRP	0	-0.003	-0.007	20.230	0.013	0.013	0.000	0.000	0.000	0.000
247	A	276	ASP	-1	-0.862	-0.936	21.636	-0.080	-0.080	0.000	0.000	0.000	0.000
248	A	277	ALA	0	-0.023	-0.010	24.119	0.009	0.009	0.000	0.000	0.000	0.000
249	A	278	TYR	0	-0.021	-0.012	22.080	0.009	0.009	0.000	0.000	0.000	0.000
250	A	279	ASN	0	0.023	-0.009	24.462	0.014	0.014	0.000	0.000	0.000	0.000
251	A	280	GLN	0	-0.004	-0.001	26.577	0.004	0.004	0.000	0.000	0.000	0.000
252	A	281	GLU	-1	-0.913	-0.958	27.183	-0.052	-0.052	0.000	0.000	0.000	0.000
253	A	282	ALA	0	-0.043	-0.020	27.266	0.006	0.006	0.000	0.000	0.000	0.000
254	A	283	LEU	0	0.028	0.001	29.266	0.006	0.006	0.000	0.000	0.000	0.000
255	A	284	ALA	0	-0.016	0.002	32.297	0.004	0.004	0.000	0.000	0.000	0.000
256	A	285	LYS	1	0.937	0.963	28.222	0.048	0.048	0.000	0.000	0.000	0.000
257	A	286	MET	0	0.001	0.012	32.405	0.003	0.003	0.000	0.000	0.000	0.000
258	A	287	LYS	1	0.972	0.996	34.956	0.034	0.034	0.000	0.000	0.000	0.000
259	A	288	ALA	0	-0.026	-0.011	36.865	0.002	0.002	0.000	0.000	0.000	0.000
260	A	289	GLY	0	-0.026	-0.005	37.316	0.002	0.002	0.000	0.000	0.000	0.000
261	A	290	GLY	0	-0.038	-0.029	38.423	0.003	0.003	0.000	0.000	0.000	0.000
262	A	291	VAL	0	-0.079	-0.040	36.076	0.002	0.002	0.000	0.000	0.000	0.000
263	A	292	GLN	0	-0.065	-0.033	39.346	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	293	PHE	0	-0.021	-0.022	34.781	0.000	0.000	0.000	0.000	0.000	0.000
265	A	294	HIS	0	0.015	0.014	40.014	0.000	0.000	0.000	0.000	0.000	0.000
266	A	295	GLU	-1	-0.917	-0.965	39.956	-0.028	-0.028	0.000	0.000	0.000	0.000
267	A	296	ILE	0	-0.024	-0.012	40.491	0.002	0.002	0.000	0.000	0.000	0.000
268	A	297	ASP	-1	-0.876	-0.940	42.247	-0.017	-0.017	0.000	0.000	0.000	0.000
269	A	298	LYS	1	0.959	0.968	35.996	0.028	0.028	0.000	0.000	0.000	0.000
270	A	299	ALA	0	-0.010	0.013	41.115	0.001	0.001	0.000	0.000	0.000	0.000
271	A	300	TYR	0	0.010	0.003	43.145	0.001	0.001	0.000	0.000	0.000	0.000
272	A	301	PHE	0	0.062	0.020	39.332	0.001	0.001	0.000	0.000	0.000	0.000
273	A	302	VAL	0	0.003	0.028	38.219	0.001	0.001	0.000	0.000	0.000	0.000
274	A	303	LYS	1	0.948	0.992	40.002	0.008	0.008	0.000	0.000	0.000	0.000
275	A	304	ALA	0	-0.044	-0.023	42.107	0.001	0.001	0.000	0.000	0.000	0.000
276	A	305	THR	0	0.039	0.001	37.311	0.001	0.001	0.000	0.000	0.000	0.000
277	A	306	GLU	-1	-0.912	-0.952	38.304	-0.010	-0.010	0.000	0.000	0.000	0.000
278	A	307	PRO	0	-0.015	-0.015	39.643	0.000	0.000	0.000	0.000	0.000	0.000
279	A	308	VAL	0	0.030	0.016	34.335	0.001	0.001	0.000	0.000	0.000	0.000
280	A	309	ARG	1	0.762	0.836	34.315	0.012	0.012	0.000	0.000	0.000	0.000
281	A	310	ALA	0	-0.007	0.008	36.091	0.000	0.000	0.000	0.000	0.000	0.000
282	A	311	GLN	0	-0.053	-0.015	37.505	0.000	0.000	0.000	0.000	0.000	0.000
283	A	312	TYR	0	-0.057	-0.028	32.296	0.004	0.004	0.000	0.000	0.000	0.000
284	A	313	GLY	0	-0.010	-0.018	33.312	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	314	GLU	-1	-0.779	-0.889	33.837	0.006	0.006	0.000	0.000	0.000	0.000
286	A	315	LYS	1	0.742	0.862	30.414	-0.012	-0.012	0.000	0.000	0.000	0.000
287	A	316	HIS	0	-0.050	-0.007	28.364	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	317	GLN	0	0.024	0.009	32.511	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	318	ALA	0	-0.002	0.006	32.683	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	319	LEU	0	0.009	0.002	26.677	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	320	MET	0	0.032	0.003	30.621	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	321	LYS	1	0.969	1.005	32.616	0.015	0.015	0.000	0.000	0.000	0.000
293	A	322	ALA	0	0.021	0.010	30.783	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	323	ILE	0	-0.013	-0.011	27.874	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	324	ALA	0	-0.021	-0.007	31.205	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	325	ASP	-1	-0.878	-0.937	34.681	-0.024	-0.024	0.000	0.000	0.000	0.000
297	A	326	VAL	0	0.026	0.023	30.089	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	327	GLN	0	-0.032	-0.040	33.200	-0.005	-0.005	0.000	0.000	0.000	0.000
299	A	328	ALA	0	-0.020	-0.008	35.144	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	329	GLU	-1	-0.962	-0.994	34.828	-0.031	-0.031	0.000	0.000	0.000	0.000
301	A	330	ASN	0	-0.098	-0.036	32.402	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	331	LEU	0	-0.049	-0.002	36.240	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:30:ILE)