FMO DATABASE

FMODB ID: V5YJ1

Calculation Name: 5KKU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5KKU

Chain ID: A

ChEMBL ID:

UniProt ID: Q1RS44

Base Structure: X-ray

Registration Date: 2023-06-22

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	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	286
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4362625.411759
FMO2-HF: Nuclear repulsion	4245641.818104
FMO2-HF: Total energy	-116983.593655
FMO2-MP2: Total energy	-117321.927131

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:6:ASP)

Summations of interaction energy for fragment #1(A:6:ASP)

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.
-23.073	-10.835	2.241	-6.329	-8.149	0.054

Interaction energy analysis for fragmet #1(A:6:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.898 / q_NPA : -0.954

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	8	VAL	0	0.038	-0.001	3.779	-5.390	-2.136	-0.040	-1.710	-1.505	0.006
4	A	9	LYS	1	0.877	0.957	5.407	-34.195	-34.195	0.000	0.000	0.000	0.000
5	A	10	THR	0	0.015	-0.002	7.297	-0.183	-0.183	0.000	0.000	0.000	0.000
6	A	11	PHE	0	-0.011	-0.014	7.703	-0.557	-0.557	0.000	0.000	0.000	0.000
7	A	12	LEU	0	-0.032	-0.006	12.670	-1.074	-1.074	0.000	0.000	0.000	0.000
8	A	13	GLN	0	-0.006	-0.007	16.420	-0.258	-0.258	0.000	0.000	0.000	0.000
9	A	14	LYS	1	0.923	0.968	18.897	-14.476	-14.476	0.000	0.000	0.000	0.000
10	A	15	ILE	0	0.010	0.010	22.663	0.001	0.001	0.000	0.000	0.000	0.000
11	A	16	SER	0	0.026	0.010	25.272	-0.098	-0.098	0.000	0.000	0.000	0.000
12	A	17	HIS	0	0.050	0.031	28.659	0.276	0.276	0.000	0.000	0.000	0.000
13	A	18	THR	0	-0.036	-0.015	31.983	-0.079	-0.079	0.000	0.000	0.000	0.000
14	A	19	ASN	0	-0.018	0.004	26.305	-0.185	-0.185	0.000	0.000	0.000	0.000
15	A	20	TYR	0	0.070	0.011	30.279	-0.266	-0.266	0.000	0.000	0.000	0.000
16	A	21	ILE	0	0.031	0.014	26.274	-0.220	-0.220	0.000	0.000	0.000	0.000
17	A	22	VAL	0	0.032	0.010	29.114	-0.238	-0.238	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.733	0.867	31.810	-9.079	-9.079	0.000	0.000	0.000	0.000
19	A	24	ASP	-1	-0.813	-0.869	34.074	8.591	8.591	0.000	0.000	0.000	0.000
20	A	25	HIS	0	0.026	0.025	32.436	0.035	0.035	0.000	0.000	0.000	0.000
21	A	26	ARG	1	0.862	0.913	34.201	-8.264	-8.264	0.000	0.000	0.000	0.000
22	A	27	VAL	0	0.023	0.018	34.833	-0.137	-0.137	0.000	0.000	0.000	0.000
23	A	28	HIS	0	-0.003	-0.020	37.578	-0.100	-0.100	0.000	0.000	0.000	0.000
24	A	29	GLN	0	-0.065	-0.025	40.489	-0.122	-0.122	0.000	0.000	0.000	0.000
25	A	30	ILE	0	0.024	0.026	35.035	0.012	0.012	0.000	0.000	0.000	0.000
26	A	31	ARG	1	0.830	0.928	33.519	-8.796	-8.796	0.000	0.000	0.000	0.000
27	A	32	VAL	0	0.023	0.002	30.144	0.149	0.149	0.000	0.000	0.000	0.000
28	A	33	LEU	0	0.026	0.002	23.689	0.012	0.012	0.000	0.000	0.000	0.000
29	A	34	PRO	0	0.008	0.025	27.438	0.214	0.214	0.000	0.000	0.000	0.000
30	A	35	GLY	0	0.030	0.005	24.869	0.473	0.473	0.000	0.000	0.000	0.000
31	A	36	VAL	0	0.048	0.012	23.350	0.674	0.674	0.000	0.000	0.000	0.000
32	A	37	THR	0	0.015	0.008	23.261	0.359	0.359	0.000	0.000	0.000	0.000
33	A	38	LEU	0	-0.049	-0.026	19.510	0.510	0.510	0.000	0.000	0.000	0.000
34	A	39	ILE	0	0.047	0.027	18.568	1.047	1.047	0.000	0.000	0.000	0.000
35	A	40	ASP	-1	-0.712	-0.845	18.032	16.716	16.716	0.000	0.000	0.000	0.000
36	A	41	MET	0	-0.071	-0.023	16.539	0.709	0.709	0.000	0.000	0.000	0.000
37	A	42	LEU	0	0.040	0.006	13.434	1.102	1.102	0.000	0.000	0.000	0.000
38	A	43	TYR	0	0.013	-0.002	13.117	1.506	1.506	0.000	0.000	0.000	0.000
39	A	44	ARG	1	0.791	0.878	14.069	-15.767	-15.767	0.000	0.000	0.000	0.000
40	A	45	LEU	0	-0.029	-0.021	11.771	0.462	0.462	0.000	0.000	0.000	0.000
41	A	46	ALA	0	0.056	0.032	9.117	2.358	2.358	0.000	0.000	0.000	0.000
42	A	47	ALA	0	-0.034	-0.002	8.685	3.409	3.409	0.000	0.000	0.000	0.000
43	A	48	GLY	0	-0.016	-0.007	9.723	-0.276	-0.276	0.000	0.000	0.000	0.000
44	A	49	TYR	0	-0.087	-0.052	3.046	3.568	4.914	0.227	-0.569	-1.003	-0.004
45	A	50	LEU	0	0.019	0.016	4.043	9.694	10.463	0.007	-0.164	-0.613	0.001
46	A	51	GLY	0	0.026	0.029	5.236	5.182	5.278	-0.001	-0.001	-0.093	0.000
47	A	52	GLU	-1	-0.817	-0.892	7.936	22.120	22.120	0.000	0.000	0.000	0.000
48	A	53	ARG	1	0.837	0.895	2.691	-73.703	-70.366	0.220	-1.943	-1.615	0.024
49	A	54	PRO	0	-0.004	0.015	10.503	0.753	0.753	0.000	0.000	0.000	0.000
50	A	55	ILE	0	0.036	0.022	8.937	1.507	1.507	0.000	0.000	0.000	0.000
51	A	56	GLU	-1	-0.753	-0.833	12.271	16.823	16.823	0.000	0.000	0.000	0.000
52	A	57	LEU	0	-0.029	-0.034	13.532	1.592	1.592	0.000	0.000	0.000	0.000
53	A	58	ARG	1	0.883	0.920	15.388	-20.448	-20.448	0.000	0.000	0.000	0.000
54	A	59	GLN	0	-0.049	-0.041	17.024	0.831	0.831	0.000	0.000	0.000	0.000
55	A	60	ILE	0	-0.014	-0.005	18.336	0.311	0.311	0.000	0.000	0.000	0.000
56	A	61	ILE	0	0.005	0.001	19.948	-0.891	-0.891	0.000	0.000	0.000	0.000
57	A	62	PHE	0	-0.031	-0.038	21.688	0.415	0.415	0.000	0.000	0.000	0.000
58	A	63	LYS	1	0.862	0.902	20.037	-15.178	-15.178	0.000	0.000	0.000	0.000
59	A	64	GLN	0	0.023	0.047	25.099	-0.479	-0.479	0.000	0.000	0.000	0.000
60	A	65	PRO	0	-0.054	0.003	25.741	0.488	0.488	0.000	0.000	0.000	0.000
61	A	66	VAL	0	0.025	0.003	23.621	-0.068	-0.068	0.000	0.000	0.000	0.000
62	A	67	VAL	0	0.007	0.011	27.004	-0.140	-0.140	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.051	-0.027	29.172	0.213	0.213	0.000	0.000	0.000	0.000
64	A	69	SER	0	0.043	0.005	31.633	-0.326	-0.326	0.000	0.000	0.000	0.000
65	A	70	GLU	-1	-0.814	-0.919	34.438	8.565	8.565	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.921	-0.956	36.427	8.174	8.174	0.000	0.000	0.000	0.000
67	A	72	PHE	0	-0.078	-0.043	30.835	0.140	0.140	0.000	0.000	0.000	0.000
68	A	73	ASP	-1	-0.815	-0.891	28.233	10.391	10.391	0.000	0.000	0.000	0.000
69	A	74	LYS	1	0.872	0.909	25.048	-10.998	-10.998	0.000	0.000	0.000	0.000
70	A	75	HIS	0	-0.053	-0.021	21.578	0.088	0.088	0.000	0.000	0.000	0.000
71	A	76	LEU	0	0.041	0.004	18.994	-0.191	-0.191	0.000	0.000	0.000	0.000
72	A	77	TYR	0	-0.073	-0.069	15.925	0.581	0.581	0.000	0.000	0.000	0.000
73	A	78	VAL	0	0.005	0.009	12.058	-0.237	-0.237	0.000	0.000	0.000	0.000
74	A	79	THR	0	0.017	0.019	10.327	1.488	1.488	0.000	0.000	0.000	0.000
75	A	80	PHE	0	0.008	0.017	6.522	-0.417	-0.417	0.000	0.000	0.000	0.000
76	A	81	THR	0	0.024	0.004	6.978	1.292	1.292	0.000	0.000	0.000	0.000
77	A	82	PRO	0	-0.042	0.039	4.074	0.336	0.465	-0.001	-0.028	-0.099	0.000
78	A	83	ALA	0	0.018	-0.021	5.723	-4.383	-4.383	0.000	0.000	0.000	0.000
79	A	84	ARG	1	0.861	0.906	7.706	-18.640	-18.640	0.000	0.000	0.000	0.000
80	A	85	ASP	-1	-0.822	-0.868	8.750	23.622	23.622	0.000	0.000	0.000	0.000
81	A	86	SER	0	-0.057	-0.044	7.715	-1.565	-1.565	0.000	0.000	0.000	0.000
82	A	87	TRP	0	-0.014	-0.007	2.396	-6.474	-3.167	1.829	-1.914	-3.221	0.027
83	A	88	LYS	1	0.842	0.940	7.696	-21.283	-21.283	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.028	-0.019	9.996	1.729	1.729	0.000	0.000	0.000	0.000
85	A	90	GLU	-1	-0.833	-0.914	12.211	16.646	16.646	0.000	0.000	0.000	0.000
86	A	91	ILE	0	-0.037	-0.016	14.541	0.761	0.761	0.000	0.000	0.000	0.000
87	A	92	THR	0	0.021	0.016	17.122	-0.976	-0.976	0.000	0.000	0.000	0.000
88	A	93	SER	0	-0.047	-0.050	19.604	0.118	0.118	0.000	0.000	0.000	0.000
89	A	94	GLU	-1	-0.733	-0.842	22.137	12.535	12.535	0.000	0.000	0.000	0.000
90	A	95	LYS	1	0.886	0.952	24.746	-9.431	-9.431	0.000	0.000	0.000	0.000
91	A	96	ALA	0	0.006	0.000	26.039	0.195	0.195	0.000	0.000	0.000	0.000
92	A	97	LYS	1	0.907	0.950	28.191	-8.943	-8.943	0.000	0.000	0.000	0.000
93	A	98	ASN	0	0.008	0.009	30.671	0.117	0.117	0.000	0.000	0.000	0.000
94	A	99	GLY	0	-0.003	-0.004	27.219	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	100	THR	0	-0.005	0.001	26.155	0.512	0.512	0.000	0.000	0.000	0.000
96	A	101	PRO	0	-0.064	-0.020	23.184	-0.248	-0.248	0.000	0.000	0.000	0.000
97	A	102	LEU	0	0.007	-0.020	26.204	-0.289	-0.289	0.000	0.000	0.000	0.000
98	A	103	GLY	0	-0.004	0.016	26.114	-0.298	-0.298	0.000	0.000	0.000	0.000
99	A	104	GLY	0	-0.039	-0.003	27.182	-0.127	-0.127	0.000	0.000	0.000	0.000
100	A	105	ASN	0	-0.011	-0.010	26.388	0.406	0.406	0.000	0.000	0.000	0.000
101	A	106	ARG	1	0.848	0.904	18.795	-14.291	-14.291	0.000	0.000	0.000	0.000
102	A	107	ASP	-1	-0.873	-0.914	24.071	11.213	11.213	0.000	0.000	0.000	0.000
103	A	108	GLU	-1	-0.847	-0.932	20.672	14.645	14.645	0.000	0.000	0.000	0.000
104	A	109	ASN	0	-0.049	-0.039	20.921	-0.171	-0.171	0.000	0.000	0.000	0.000
105	A	110	MET	0	-0.006	-0.009	17.423	-0.578	-0.578	0.000	0.000	0.000	0.000
106	A	111	GLU	-1	-0.865	-0.904	16.755	16.908	16.908	0.000	0.000	0.000	0.000
107	A	112	CYS	0	-0.001	0.020	15.114	-0.266	-0.266	0.000	0.000	0.000	0.000
108	A	113	GLN	0	0.012	0.005	11.452	0.506	0.506	0.000	0.000	0.000	0.000
109	A	114	LEU	0	0.002	-0.002	8.447	-0.783	-0.783	0.000	0.000	0.000	0.000
110	A	115	TYR	0	0.029	0.004	9.691	2.179	2.179	0.000	0.000	0.000	0.000
111	A	116	LEU	0	0.008	-0.005	6.144	0.617	0.617	0.000	0.000	0.000	0.000
112	A	117	GLN	0	-0.012	-0.005	10.197	-0.913	-0.913	0.000	0.000	0.000	0.000
113	A	118	GLU	-1	-0.966	-0.999	13.349	22.157	22.157	0.000	0.000	0.000	0.000
114	A	119	ASP	-1	-0.834	-0.891	15.339	13.907	13.907	0.000	0.000	0.000	0.000
115	A	120	ALA	0	-0.028	-0.018	18.820	0.173	0.173	0.000	0.000	0.000	0.000
116	A	121	PRO	0	-0.007	0.001	21.795	-0.066	-0.066	0.000	0.000	0.000	0.000
117	A	122	ARG	1	0.852	0.898	22.309	-13.894	-13.894	0.000	0.000	0.000	0.000
118	A	123	ALA	0	-0.067	-0.016	26.207	-0.563	-0.563	0.000	0.000	0.000	0.000
119	A	124	LYS	1	0.934	0.958	28.741	-9.887	-9.887	0.000	0.000	0.000	0.000
120	A	125	GLU	-1	-0.896	-0.922	31.539	9.365	9.365	0.000	0.000	0.000	0.000
121	A	126	LEU	0	0.001	-0.002	32.753	-0.262	-0.262	0.000	0.000	0.000	0.000
122	A	127	ASN	0	0.009	0.007	35.860	-0.023	-0.023	0.000	0.000	0.000	0.000
123	A	128	ILE	0	0.052	0.027	34.735	-0.210	-0.210	0.000	0.000	0.000	0.000
124	A	129	GLU	-1	-0.796	-0.894	38.854	7.300	7.300	0.000	0.000	0.000	0.000
125	A	130	ALA	0	-0.039	-0.019	42.296	-0.183	-0.183	0.000	0.000	0.000	0.000
126	A	131	PHE	0	0.015	0.013	40.262	-0.165	-0.165	0.000	0.000	0.000	0.000
127	A	132	MET	0	-0.048	-0.018	41.423	-0.086	-0.086	0.000	0.000	0.000	0.000
128	A	133	LYS	1	0.823	0.901	43.935	-7.160	-7.160	0.000	0.000	0.000	0.000
129	A	134	ASN	0	-0.076	-0.050	46.194	-0.282	-0.282	0.000	0.000	0.000	0.000
130	A	135	ALA	0	-0.016	0.024	45.088	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	136	SER	0	-0.051	-0.012	46.763	-0.134	-0.134	0.000	0.000	0.000	0.000
132	A	137	ARG	1	0.877	0.933	47.070	-6.805	-6.805	0.000	0.000	0.000	0.000
133	A	138	LYS	1	0.926	0.966	44.916	-6.993	-6.993	0.000	0.000	0.000	0.000
134	A	139	TRP	0	0.006	0.012	44.457	-0.123	-0.123	0.000	0.000	0.000	0.000
135	A	140	ASP	-1	-0.812	-0.909	44.410	7.322	7.322	0.000	0.000	0.000	0.000
136	A	141	MET	0	-0.030	0.006	38.059	0.074	0.074	0.000	0.000	0.000	0.000
137	A	142	HIS	0	0.048	-0.001	41.629	0.282	0.282	0.000	0.000	0.000	0.000
138	A	143	ASP	-1	-0.891	-0.948	43.837	6.856	6.856	0.000	0.000	0.000	0.000
139	A	144	ILE	0	-0.005	-0.002	39.301	-0.017	-0.017	0.000	0.000	0.000	0.000
140	A	145	TYR	0	0.055	0.033	35.198	0.016	0.016	0.000	0.000	0.000	0.000
141	A	146	GLY	0	-0.009	-0.004	41.137	-0.022	-0.022	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.040	-0.027	40.867	-0.152	-0.152	0.000	0.000	0.000	0.000
143	A	148	ALA	0	0.041	0.027	38.565	0.005	0.005	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.885	0.948	40.348	-7.445	-7.445	0.000	0.000	0.000	0.000
145	A	150	ARG	1	0.899	0.969	43.153	-7.214	-7.214	0.000	0.000	0.000	0.000
146	A	151	SER	0	-0.054	-0.034	39.996	-0.061	-0.061	0.000	0.000	0.000	0.000
147	A	152	HIS	0	-0.034	-0.018	40.980	0.021	0.021	0.000	0.000	0.000	0.000
148	A	153	ILE	0	-0.033	-0.014	36.132	0.158	0.158	0.000	0.000	0.000	0.000
149	A	154	GLU	-1	-0.897	-0.965	38.702	7.485	7.485	0.000	0.000	0.000	0.000
150	A	155	HIS	0	-0.069	-0.041	34.113	-0.063	-0.063	0.000	0.000	0.000	0.000
151	A	156	GLY	0	0.002	-0.016	37.151	-0.248	-0.248	0.000	0.000	0.000	0.000
152	A	157	GLU	-1	-0.822	-0.935	37.362	8.533	8.533	0.000	0.000	0.000	0.000
153	A	158	PHE	0	-0.034	0.009	28.915	0.148	0.148	0.000	0.000	0.000	0.000
154	A	159	MET	0	-0.018	-0.010	29.532	0.363	0.363	0.000	0.000	0.000	0.000
155	A	160	LYS	1	0.800	0.927	33.882	-7.903	-7.903	0.000	0.000	0.000	0.000
156	A	161	ASN	0	-0.034	-0.029	32.695	0.108	0.108	0.000	0.000	0.000	0.000
157	A	162	GLU	-1	-0.832	-0.927	36.618	7.704	7.704	0.000	0.000	0.000	0.000
158	A	163	GLY	0	0.019	-0.005	38.826	0.194	0.194	0.000	0.000	0.000	0.000
159	A	164	ALA	0	-0.024	-0.004	40.650	-0.204	-0.204	0.000	0.000	0.000	0.000
160	A	165	VAL	0	0.019	0.014	39.365	0.197	0.197	0.000	0.000	0.000	0.000
161	A	166	TYR	0	-0.063	-0.045	40.976	-0.398	-0.398	0.000	0.000	0.000	0.000
162	A	167	GLN	0	0.056	0.011	41.556	-0.054	-0.054	0.000	0.000	0.000	0.000
163	A	168	LEU	0	0.043	0.021	42.760	-0.242	-0.242	0.000	0.000	0.000	0.000
164	A	169	GLN	0	0.048	-0.001	44.325	0.116	0.116	0.000	0.000	0.000	0.000
165	A	170	ASH	0	-0.064	-0.028	45.183	-0.028	-0.028	0.000	0.000	0.000	0.000
166	A	171	LYS	1	0.911	0.968	42.207	-6.961	-6.961	0.000	0.000	0.000	0.000
167	A	172	GLU	-1	-0.844	-0.914	39.000	8.272	8.272	0.000	0.000	0.000	0.000
168	A	173	GLU	-1	-0.745	-0.844	37.640	8.279	8.279	0.000	0.000	0.000	0.000
169	A	174	LEU	0	0.029	0.021	35.653	0.240	0.240	0.000	0.000	0.000	0.000
170	A	175	MET	0	-0.019	0.000	34.247	-0.339	-0.339	0.000	0.000	0.000	0.000
171	A	176	GLU	-1	-0.812	-0.865	35.633	8.265	8.265	0.000	0.000	0.000	0.000
172	A	177	LEU	0	0.008	0.002	32.921	-0.183	-0.183	0.000	0.000	0.000	0.000
173	A	178	THR	0	0.013	-0.001	34.950	0.209	0.209	0.000	0.000	0.000	0.000
174	A	179	LEU	0	-0.024	0.012	30.350	-0.084	-0.084	0.000	0.000	0.000	0.000
175	A	180	SER	0	0.052	-0.002	34.881	-0.153	-0.153	0.000	0.000	0.000	0.000
176	A	181	ASP	-1	-0.865	-0.944	35.707	8.480	8.480	0.000	0.000	0.000	0.000
177	A	182	LEU	0	-0.037	-0.015	34.569	0.254	0.254	0.000	0.000	0.000	0.000
178	A	183	ALA	0	-0.004	-0.002	32.248	0.310	0.310	0.000	0.000	0.000	0.000
179	A	184	GLU	-1	-0.705	-0.808	31.174	10.556	10.556	0.000	0.000	0.000	0.000
180	A	185	GLY	0	-0.021	0.001	31.461	0.229	0.229	0.000	0.000	0.000	0.000
181	A	186	PHE	0	-0.041	-0.043	27.438	0.271	0.271	0.000	0.000	0.000	0.000
182	A	187	ARG	1	0.740	0.863	26.549	-10.446	-10.446	0.000	0.000	0.000	0.000
183	A	188	GLU	-1	-0.868	-0.929	25.339	11.657	11.657	0.000	0.000	0.000	0.000
184	A	189	LYS	1	0.815	0.911	23.671	-11.418	-11.418	0.000	0.000	0.000	0.000
185	A	190	PHE	0	-0.059	-0.019	21.882	0.519	0.519	0.000	0.000	0.000	0.000
186	A	191	LYS	1	0.812	0.905	15.328	-20.352	-20.352	0.000	0.000	0.000	0.000
187	A	192	ALA	0	-0.001	-0.008	20.201	-0.269	-0.269	0.000	0.000	0.000	0.000
188	A	193	HIS	0	0.003	-0.010	22.643	0.351	0.351	0.000	0.000	0.000	0.000
189	A	194	PRO	0	0.051	0.010	24.133	-0.209	-0.209	0.000	0.000	0.000	0.000
190	A	195	ALA	0	0.028	0.019	26.349	-0.203	-0.203	0.000	0.000	0.000	0.000
191	A	196	PHE	0	0.020	0.014	27.892	-0.176	-0.176	0.000	0.000	0.000	0.000
192	A	197	LEU	0	-0.027	0.000	22.778	-0.161	-0.161	0.000	0.000	0.000	0.000
193	A	198	ASP	-1	-0.866	-0.945	27.358	10.217	10.217	0.000	0.000	0.000	0.000
194	A	199	ALA	0	0.048	0.040	29.974	-0.217	-0.217	0.000	0.000	0.000	0.000
195	A	200	SER	0	-0.010	-0.030	28.977	-0.303	-0.303	0.000	0.000	0.000	0.000
196	A	201	THR	0	-0.105	-0.060	28.487	-0.090	-0.090	0.000	0.000	0.000	0.000
197	A	202	LEU	0	-0.020	0.005	31.036	-0.193	-0.193	0.000	0.000	0.000	0.000
198	A	203	ALA	0	0.016	0.016	32.713	-0.315	-0.315	0.000	0.000	0.000	0.000
199	A	204	GLY	0	-0.050	-0.054	34.656	0.072	0.072	0.000	0.000	0.000	0.000
200	A	205	SER	0	-0.003	-0.009	37.498	-0.200	-0.200	0.000	0.000	0.000	0.000
201	A	206	SER	0	-0.081	-0.067	39.728	-0.290	-0.290	0.000	0.000	0.000	0.000
202	A	207	PHE	0	-0.110	-0.058	37.629	-0.238	-0.238	0.000	0.000	0.000	0.000
203	A	208	ALA	0	-0.007	0.001	42.097	0.078	0.078	0.000	0.000	0.000	0.000
204	A	209	LEU	0	0.005	0.032	44.028	-0.078	-0.078	0.000	0.000	0.000	0.000
205	A	218	PRO	0	0.029	0.008	38.926	-0.047	-0.047	0.000	0.000	0.000	0.000
206	A	219	TYR	0	-0.038	-0.005	35.472	-0.102	-0.102	0.000	0.000	0.000	0.000
207	A	220	ILE	0	-0.019	-0.009	30.774	0.107	0.107	0.000	0.000	0.000	0.000
208	A	221	PRO	0	-0.004	0.000	27.979	0.066	0.066	0.000	0.000	0.000	0.000
209	A	222	PHE	0	0.007	-0.031	27.411	0.008	0.008	0.000	0.000	0.000	0.000
210	A	223	MET	0	0.052	0.057	24.126	-0.090	-0.090	0.000	0.000	0.000	0.000
211	A	224	ILE	0	-0.024	-0.014	22.234	-0.395	-0.395	0.000	0.000	0.000	0.000
212	A	225	ASP	-1	-0.844	-0.893	21.698	13.415	13.415	0.000	0.000	0.000	0.000
213	A	226	ARG	1	0.789	0.851	18.672	-14.453	-14.453	0.000	0.000	0.000	0.000
214	A	227	PHE	0	-0.011	-0.003	19.372	-0.860	-0.860	0.000	0.000	0.000	0.000
215	A	228	CYS	0	0.014	0.026	18.166	1.462	1.462	0.000	0.000	0.000	0.000
216	A	229	MET	0	-0.051	-0.017	18.278	-1.191	-1.191	0.000	0.000	0.000	0.000
217	A	230	TYR	0	-0.053	-0.076	18.674	1.072	1.072	0.000	0.000	0.000	0.000
218	A	231	GLN	0	-0.014	-0.020	20.685	0.064	0.064	0.000	0.000	0.000	0.000
219	A	232	PRO	0	-0.025	0.006	22.072	0.019	0.019	0.000	0.000	0.000	0.000
220	A	233	PHE	0	0.043	0.009	23.578	-0.372	-0.372	0.000	0.000	0.000	0.000
221	A	234	PRO	0	-0.001	0.018	26.751	-0.033	-0.033	0.000	0.000	0.000	0.000
222	A	235	LYS	1	0.889	0.902	30.042	-9.471	-9.471	0.000	0.000	0.000	0.000
223	A	236	THR	0	-0.020	-0.009	33.033	-0.115	-0.115	0.000	0.000	0.000	0.000
224	A	237	ILE	0	-0.027	0.000	29.184	0.161	0.161	0.000	0.000	0.000	0.000
225	A	238	TYR	0	-0.012	-0.059	32.201	-0.364	-0.364	0.000	0.000	0.000	0.000
226	A	239	THR	0	0.005	0.021	30.858	0.244	0.244	0.000	0.000	0.000	0.000
227	A	240	TYR	0	-0.028	-0.039	32.246	-0.278	-0.278	0.000	0.000	0.000	0.000
228	A	241	SER	0	0.011	0.002	32.472	0.261	0.261	0.000	0.000	0.000	0.000
229	A	242	ALA	0	0.032	0.018	34.561	-0.314	-0.314	0.000	0.000	0.000	0.000
230	A	243	LYS	1	0.964	0.979	36.235	-7.392	-7.392	0.000	0.000	0.000	0.000
231	A	244	ASN	0	-0.045	-0.039	36.086	0.042	0.042	0.000	0.000	0.000	0.000
232	A	245	SER	0	0.020	0.029	32.406	-0.089	-0.089	0.000	0.000	0.000	0.000
233	A	246	ARG	1	0.870	0.948	33.540	-8.836	-8.836	0.000	0.000	0.000	0.000
234	A	247	THR	0	-0.029	-0.012	33.805	-0.162	-0.162	0.000	0.000	0.000	0.000
235	A	248	GLU	-1	-0.905	-0.979	35.706	8.114	8.114	0.000	0.000	0.000	0.000
236	A	249	SER	0	-0.015	-0.028	37.199	-0.094	-0.094	0.000	0.000	0.000	0.000
237	A	250	GLY	0	0.012	0.000	38.446	-0.147	-0.147	0.000	0.000	0.000	0.000
238	A	251	VAL	0	-0.086	-0.037	40.387	-0.202	-0.202	0.000	0.000	0.000	0.000
239	A	252	SER	0	-0.033	-0.027	41.819	0.004	0.004	0.000	0.000	0.000	0.000
240	A	253	ASP	-1	-0.832	-0.910	42.711	7.071	7.071	0.000	0.000	0.000	0.000
241	A	254	SER	0	-0.023	0.000	44.322	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	255	GLU	-1	-0.982	-0.996	43.756	6.987	6.987	0.000	0.000	0.000	0.000
243	A	256	PRO	0	0.030	0.050	39.085	0.049	0.049	0.000	0.000	0.000	0.000
244	A	257	ASP	-1	-0.860	-0.901	36.977	8.500	8.500	0.000	0.000	0.000	0.000
245	A	258	VAL	0	-0.045	-0.022	32.274	0.286	0.286	0.000	0.000	0.000	0.000
246	A	259	TYR	0	0.056	0.018	34.524	-0.254	-0.254	0.000	0.000	0.000	0.000
247	A	260	SER	0	-0.036	-0.012	30.540	0.347	0.347	0.000	0.000	0.000	0.000
248	A	261	ALA	0	-0.005	0.019	31.211	-0.328	-0.328	0.000	0.000	0.000	0.000
249	A	262	ASP	-1	-0.783	-0.868	28.813	11.286	11.286	0.000	0.000	0.000	0.000
250	A	263	PHE	0	-0.075	-0.051	26.634	-0.412	-0.412	0.000	0.000	0.000	0.000
251	A	264	THR	0	0.012	0.003	27.562	0.491	0.491	0.000	0.000	0.000	0.000
252	A	265	ILE	0	-0.036	-0.002	26.312	-0.348	-0.348	0.000	0.000	0.000	0.000
253	A	266	TYR	0	-0.018	-0.042	28.130	0.343	0.343	0.000	0.000	0.000	0.000
254	A	267	ASP	-1	-0.755	-0.866	29.998	10.308	10.308	0.000	0.000	0.000	0.000
255	A	268	ARG	1	0.884	0.924	31.570	-8.380	-8.380	0.000	0.000	0.000	0.000
256	A	269	ALA	0	-0.080	-0.045	33.361	-0.305	-0.305	0.000	0.000	0.000	0.000
257	A	270	GLY	0	0.030	0.025	33.621	-0.112	-0.112	0.000	0.000	0.000	0.000
258	A	271	ASN	0	-0.056	-0.040	28.353	0.117	0.117	0.000	0.000	0.000	0.000
259	A	272	VAL	0	0.001	-0.009	24.915	-0.102	-0.102	0.000	0.000	0.000	0.000
260	A	273	LEU	0	-0.035	-0.003	25.061	0.359	0.359	0.000	0.000	0.000	0.000
261	A	274	ALA	0	0.025	0.002	23.052	0.737	0.737	0.000	0.000	0.000	0.000
262	A	275	GLU	-1	-0.749	-0.828	22.839	12.713	12.713	0.000	0.000	0.000	0.000
263	A	276	CYS	0	-0.035	-0.012	22.879	0.735	0.735	0.000	0.000	0.000	0.000
264	A	277	GLU	-1	-0.870	-0.915	23.482	13.118	13.118	0.000	0.000	0.000	0.000
265	A	278	LYS	1	0.937	0.936	25.174	-10.532	-10.532	0.000	0.000	0.000	0.000
266	A	279	LEU	0	-0.014	-0.006	26.802	0.311	0.311	0.000	0.000	0.000	0.000
267	A	280	THR	0	-0.049	-0.033	27.665	-0.608	-0.608	0.000	0.000	0.000	0.000
268	A	281	VAL	0	0.000	-0.002	29.175	0.290	0.290	0.000	0.000	0.000	0.000
269	A	282	LYS	1	0.942	0.962	30.777	-10.244	-10.244	0.000	0.000	0.000	0.000
270	A	283	ARG	1	0.833	0.899	33.957	-7.537	-7.537	0.000	0.000	0.000	0.000
271	A	284	VAL	0	-0.013	-0.020	35.125	0.052	0.052	0.000	0.000	0.000	0.000
272	A	285	ARG	1	0.947	0.972	38.087	-7.595	-7.595	0.000	0.000	0.000	0.000
273	A	286	GLN	0	0.071	0.010	40.410	0.222	0.222	0.000	0.000	0.000	0.000
274	A	287	ALA	0	0.047	0.039	41.720	0.084	0.084	0.000	0.000	0.000	0.000
275	A	288	ASN	0	-0.021	-0.015	38.575	0.037	0.037	0.000	0.000	0.000	0.000
276	A	289	MET	0	0.071	0.036	35.731	0.073	0.073	0.000	0.000	0.000	0.000
277	A	290	ILE	0	-0.023	-0.006	37.930	0.133	0.133	0.000	0.000	0.000	0.000
278	A	291	THR	0	0.016	0.014	39.293	0.011	0.011	0.000	0.000	0.000	0.000
279	A	292	HIS	0	-0.041	-0.019	31.217	-0.070	-0.070	0.000	0.000	0.000	0.000
280	A	293	LEU	0	0.009	0.000	33.707	0.190	0.190	0.000	0.000	0.000	0.000
281	A	294	GLU	-1	-0.895	-0.953	35.973	7.565	7.565	0.000	0.000	0.000	0.000
282	A	295	HIS	0	-0.065	-0.032	34.632	0.134	0.134	0.000	0.000	0.000	0.000
283	A	296	HIS	0	-0.031	-0.030	30.070	0.406	0.406	0.000	0.000	0.000	0.000
284	A	297	HIS	0	-0.018	-0.014	33.533	0.334	0.334	0.000	0.000	0.000	0.000
285	A	298	HIS	0	0.001	0.020	35.935	-0.235	-0.235	0.000	0.000	0.000	0.000
286	A	299	HIS	0	0.033	0.023	33.154	0.331	0.331	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ASP)