FMO DATABASE

FMODB ID: 943L2

Calculation Name: 4KD6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4KD6

Chain ID: A

ChEMBL ID:

UniProt ID: B1GB42

Base Structure: X-ray

Registration Date: 2023-09-20

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	215
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2583975.426645
FMO2-HF: Nuclear repulsion	2498993.839984
FMO2-HF: Total energy	-84981.586661
FMO2-MP2: Total energy	-85224.783573

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:4:ASP)

Summations of interaction energy for fragment #1(A:4: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.
-43.559	-39.748	24.069	-13.813	-14.068	0.071

Interaction energy analysis for fragmet #1(A:4:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.835 / q_NPA : -0.916

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	6	LEU	0	0.011	0.032	2.948	-3.099	1.822	0.805	-2.474	-3.252	0.018
4	A	7	PHE	0	0.012	-0.010	4.802	-9.315	-9.260	-0.001	-0.018	-0.036	0.000
5	A	8	SER	0	-0.027	-0.008	8.517	-0.703	-0.703	0.000	0.000	0.000	0.000
6	A	9	ASN	0	0.019	0.001	11.423	0.097	0.097	0.000	0.000	0.000	0.000
7	A	10	HIS	0	0.020	0.009	13.122	-1.517	-1.517	0.000	0.000	0.000	0.000
8	A	11	GLY	0	0.034	0.019	17.752	-0.912	-0.912	0.000	0.000	0.000	0.000
9	A	12	ARG	1	0.847	0.926	19.536	-12.535	-12.535	0.000	0.000	0.000	0.000
10	A	13	VAL	0	0.002	0.007	17.741	-0.375	-0.375	0.000	0.000	0.000	0.000
11	A	14	ALA	0	0.037	0.035	14.405	0.740	0.740	0.000	0.000	0.000	0.000
12	A	15	VAL	0	-0.023	-0.022	11.530	-0.860	-0.860	0.000	0.000	0.000	0.000
13	A	16	ILE	0	-0.009	-0.003	9.011	2.553	2.553	0.000	0.000	0.000	0.000
14	A	17	THR	0	-0.006	-0.015	6.873	-3.844	-3.844	0.000	0.000	0.000	0.000
15	A	18	LEU	0	-0.011	-0.005	5.851	8.642	8.642	0.000	0.000	0.000	0.000
16	A	19	ASN	0	-0.066	-0.060	1.713	-36.874	-40.447	16.086	-6.943	-5.570	0.073
17	A	20	ARG	1	0.860	0.917	2.001	-36.251	-34.949	7.126	-3.948	-4.480	-0.022
18	A	21	PRO	0	0.039	0.033	4.110	-4.604	-4.406	0.000	-0.058	-0.141	0.000
19	A	22	GLU	-1	-0.879	-0.955	5.725	31.341	31.341	0.000	0.000	0.000	0.000
20	A	23	ARG	1	0.795	0.865	6.953	-24.474	-24.474	0.000	0.000	0.000	0.000
21	A	24	LEU	0	-0.016	-0.007	8.748	-0.355	-0.355	0.000	0.000	0.000	0.000
22	A	25	ASN	0	0.013	-0.016	6.098	1.884	1.884	0.000	0.000	0.000	0.000
23	A	26	ALA	0	-0.001	0.031	7.163	0.235	0.235	0.000	0.000	0.000	0.000
24	A	27	TRP	0	0.063	0.013	6.763	3.925	3.925	0.000	0.000	0.000	0.000
25	A	28	THR	0	0.039	-0.004	5.770	-1.749	-1.749	0.000	0.000	0.000	0.000
26	A	29	THR	0	-0.005	-0.006	8.273	1.046	1.046	0.000	0.000	0.000	0.000
27	A	30	PRO	0	0.091	0.048	6.387	0.262	0.262	0.000	0.000	0.000	0.000
28	A	31	MET	0	-0.060	0.014	3.581	-0.607	0.301	0.053	-0.372	-0.589	0.002
29	A	32	ARG	1	0.830	0.900	5.910	-22.303	-22.303	0.000	0.000	0.000	0.000
30	A	33	GLU	-1	-0.898	-0.964	9.621	22.788	22.788	0.000	0.000	0.000	0.000
31	A	34	THR	0	-0.013	-0.017	6.051	-1.280	-1.280	0.000	0.000	0.000	0.000
32	A	35	ILE	0	0.003	0.001	7.680	-1.001	-1.001	0.000	0.000	0.000	0.000
33	A	36	ILE	0	-0.051	-0.016	9.897	-2.160	-2.160	0.000	0.000	0.000	0.000
34	A	37	ASP	-1	-0.801	-0.876	11.882	20.871	20.871	0.000	0.000	0.000	0.000
35	A	38	ALA	0	-0.003	0.003	10.336	-1.301	-1.301	0.000	0.000	0.000	0.000
36	A	39	LEU	0	-0.002	-0.003	12.481	-1.566	-1.566	0.000	0.000	0.000	0.000
37	A	40	GLU	-1	-0.811	-0.879	15.292	15.551	15.551	0.000	0.000	0.000	0.000
38	A	41	ARG	1	0.790	0.885	13.728	-23.079	-23.079	0.000	0.000	0.000	0.000
39	A	42	PHE	0	0.048	0.010	11.996	-1.037	-1.037	0.000	0.000	0.000	0.000
40	A	43	ASN	0	0.016	0.028	17.515	-1.226	-1.226	0.000	0.000	0.000	0.000
41	A	44	ARG	1	0.913	0.950	20.561	-13.374	-13.374	0.000	0.000	0.000	0.000
42	A	45	ASP	-1	-0.862	-0.920	18.021	16.529	16.529	0.000	0.000	0.000	0.000
43	A	46	PRO	0	-0.004	-0.004	20.874	-0.324	-0.324	0.000	0.000	0.000	0.000
44	A	47	GLU	-1	-0.891	-0.959	20.253	12.986	12.986	0.000	0.000	0.000	0.000
45	A	48	VAL	0	-0.055	-0.014	17.042	-0.029	-0.029	0.000	0.000	0.000	0.000
46	A	49	ALA	0	-0.020	-0.009	20.278	-0.488	-0.488	0.000	0.000	0.000	0.000
47	A	50	ALA	0	0.000	-0.001	21.179	-0.502	-0.502	0.000	0.000	0.000	0.000
48	A	51	ILE	0	-0.014	-0.007	15.401	0.828	0.828	0.000	0.000	0.000	0.000
49	A	52	ILE	0	0.012	0.023	15.184	-0.920	-0.920	0.000	0.000	0.000	0.000
50	A	53	MET	0	-0.026	-0.007	11.606	1.541	1.541	0.000	0.000	0.000	0.000
51	A	54	THR	0	-0.032	-0.031	10.965	-1.864	-1.864	0.000	0.000	0.000	0.000
52	A	55	GLY	0	0.033	0.023	8.932	2.732	2.732	0.000	0.000	0.000	0.000
53	A	56	ALA	0	0.004	0.012	6.838	-1.588	-1.588	0.000	0.000	0.000	0.000
54	A	57	GLY	0	-0.025	-0.011	8.863	-1.394	-1.394	0.000	0.000	0.000	0.000
55	A	58	ASN	0	-0.004	-0.012	12.012	0.812	0.812	0.000	0.000	0.000	0.000
56	A	59	ARG	1	0.946	0.981	13.084	-18.932	-18.932	0.000	0.000	0.000	0.000
57	A	60	ALA	0	0.001	-0.011	11.769	-1.218	-1.218	0.000	0.000	0.000	0.000
58	A	61	PHE	0	-0.018	0.030	11.507	1.774	1.774	0.000	0.000	0.000	0.000
59	A	62	SER	0	-0.007	-0.048	9.327	1.387	1.387	0.000	0.000	0.000	0.000
60	A	63	ALA	0	0.007	0.000	11.203	-1.631	-1.631	0.000	0.000	0.000	0.000
61	A	64	GLY	0	0.015	0.032	11.964	-1.362	-1.362	0.000	0.000	0.000	0.000
62	A	65	GLN	0	-0.016	-0.029	11.224	1.953	1.953	0.000	0.000	0.000	0.000
63	A	66	ASP	-1	-0.751	-0.806	8.768	23.576	23.576	0.000	0.000	0.000	0.000
64	A	67	LEU	0	-0.001	0.013	10.902	-0.539	-0.539	0.000	0.000	0.000	0.000
65	A	68	SER	0	-0.068	-0.058	11.108	-0.930	-0.930	0.000	0.000	0.000	0.000
66	A	81	TRP	0	0.047	0.015	13.603	-0.207	-0.207	0.000	0.000	0.000	0.000
67	A	82	VAL	0	0.073	0.038	18.843	0.692	0.692	0.000	0.000	0.000	0.000
68	A	83	LYS	1	0.916	0.960	21.172	-11.966	-11.966	0.000	0.000	0.000	0.000
69	A	84	GLU	-1	-0.821	-0.886	15.032	18.872	18.872	0.000	0.000	0.000	0.000
70	A	85	TRP	0	0.028	0.000	13.041	1.064	1.064	0.000	0.000	0.000	0.000
71	A	86	GLN	0	0.041	0.037	17.690	0.143	0.143	0.000	0.000	0.000	0.000
72	A	87	ARG	1	0.816	0.883	16.198	-17.719	-17.719	0.000	0.000	0.000	0.000
73	A	88	TYR	0	-0.004	-0.008	11.838	0.213	0.213	0.000	0.000	0.000	0.000
74	A	89	TYR	0	0.017	-0.023	16.448	0.289	0.289	0.000	0.000	0.000	0.000
75	A	90	THR	0	-0.006	-0.023	19.525	-0.700	-0.700	0.000	0.000	0.000	0.000
76	A	91	ALA	0	-0.005	0.024	16.974	-0.435	-0.435	0.000	0.000	0.000	0.000
77	A	92	LEU	0	0.007	0.004	15.644	-0.167	-0.167	0.000	0.000	0.000	0.000
78	A	93	ARG	1	0.813	0.895	19.085	-12.334	-12.334	0.000	0.000	0.000	0.000
79	A	94	SER	0	-0.048	-0.049	21.545	-0.974	-0.974	0.000	0.000	0.000	0.000
80	A	95	LEU	0	-0.057	0.003	18.122	-0.201	-0.201	0.000	0.000	0.000	0.000
81	A	96	SER	0	-0.049	-0.044	22.278	-0.561	-0.561	0.000	0.000	0.000	0.000
82	A	97	LYS	1	0.812	0.905	21.356	-15.228	-15.228	0.000	0.000	0.000	0.000
83	A	98	PRO	0	0.032	0.017	22.860	0.257	0.257	0.000	0.000	0.000	0.000
84	A	99	LEU	0	-0.032	-0.016	16.180	0.703	0.703	0.000	0.000	0.000	0.000
85	A	100	VAL	0	-0.014	-0.006	19.254	-0.583	-0.583	0.000	0.000	0.000	0.000
86	A	101	MET	0	-0.023	-0.008	15.936	1.662	1.662	0.000	0.000	0.000	0.000
87	A	102	ALA	0	0.044	0.020	15.644	-1.103	-1.103	0.000	0.000	0.000	0.000
88	A	103	LEU	0	-0.016	-0.005	15.641	1.458	1.458	0.000	0.000	0.000	0.000
89	A	104	ASN	0	0.049	-0.003	11.956	-1.185	-1.185	0.000	0.000	0.000	0.000
90	A	105	GLY	0	0.044	0.015	15.923	-0.430	-0.430	0.000	0.000	0.000	0.000
91	A	106	THR	0	-0.047	-0.022	15.770	-0.210	-0.210	0.000	0.000	0.000	0.000
92	A	107	ALA	0	0.021	0.011	14.829	1.358	1.358	0.000	0.000	0.000	0.000
93	A	108	ALA	0	-0.005	0.004	15.408	-1.110	-1.110	0.000	0.000	0.000	0.000
94	A	109	GLY	0	0.037	0.023	15.868	0.895	0.895	0.000	0.000	0.000	0.000
95	A	110	SER	0	0.022	-0.004	14.455	0.083	0.083	0.000	0.000	0.000	0.000
96	A	111	ALA	0	-0.036	0.004	12.768	0.365	0.365	0.000	0.000	0.000	0.000
97	A	112	PHE	0	0.029	0.006	14.583	-0.057	-0.057	0.000	0.000	0.000	0.000
98	A	113	GLN	0	0.005	-0.003	18.184	-0.387	-0.387	0.000	0.000	0.000	0.000
99	A	114	VAL	0	-0.008	-0.004	13.826	-0.289	-0.289	0.000	0.000	0.000	0.000
100	A	115	ALA	0	0.024	0.016	16.716	-0.190	-0.190	0.000	0.000	0.000	0.000
101	A	116	LEU	0	-0.037	-0.021	17.875	-0.453	-0.453	0.000	0.000	0.000	0.000
102	A	117	LEU	0	-0.014	-0.008	19.408	-0.603	-0.603	0.000	0.000	0.000	0.000
103	A	118	GLY	0	0.005	0.019	19.936	0.222	0.222	0.000	0.000	0.000	0.000
104	A	119	ASP	-1	-0.795	-0.862	20.487	13.042	13.042	0.000	0.000	0.000	0.000
105	A	120	ILE	0	0.011	-0.006	22.710	-0.549	-0.549	0.000	0.000	0.000	0.000
106	A	121	ARG	1	0.758	0.870	20.237	-12.770	-12.770	0.000	0.000	0.000	0.000
107	A	122	VAL	0	0.009	0.004	20.827	-0.828	-0.828	0.000	0.000	0.000	0.000
108	A	123	GLY	0	0.010	0.007	20.218	0.895	0.895	0.000	0.000	0.000	0.000
109	A	124	HIS	0	0.060	0.037	18.489	-1.210	-1.210	0.000	0.000	0.000	0.000
110	A	125	PRO	0	0.022	-0.011	23.063	0.087	0.087	0.000	0.000	0.000	0.000
111	A	126	GLY	0	0.002	0.014	21.655	-0.316	-0.316	0.000	0.000	0.000	0.000
112	A	127	VAL	0	-0.088	-0.035	18.882	0.415	0.415	0.000	0.000	0.000	0.000
113	A	128	ARG	1	0.894	0.942	20.296	-12.907	-12.907	0.000	0.000	0.000	0.000
114	A	129	MET	0	-0.024	-0.021	19.598	0.739	0.739	0.000	0.000	0.000	0.000
115	A	130	GLY	0	0.040	0.024	20.533	-0.729	-0.729	0.000	0.000	0.000	0.000
116	A	131	GLN	0	-0.013	-0.031	20.463	0.782	0.782	0.000	0.000	0.000	0.000
117	A	132	PRO	0	0.034	0.028	19.827	-0.438	-0.438	0.000	0.000	0.000	0.000
118	A	133	GLU	-1	-0.770	-0.905	19.948	13.720	13.720	0.000	0.000	0.000	0.000
119	A	134	ILE	0	0.035	0.030	22.445	-0.105	-0.105	0.000	0.000	0.000	0.000
120	A	135	ASN	0	-0.068	-0.034	24.134	-0.588	-0.588	0.000	0.000	0.000	0.000
121	A	136	ALA	0	-0.053	-0.019	21.970	-0.031	-0.031	0.000	0.000	0.000	0.000
122	A	137	GLY	0	-0.014	-0.004	24.003	0.005	0.005	0.000	0.000	0.000	0.000
123	A	138	ILE	0	-0.065	-0.021	21.435	-0.113	-0.113	0.000	0.000	0.000	0.000
124	A	139	ALA	0	0.040	0.019	24.760	-0.072	-0.072	0.000	0.000	0.000	0.000
125	A	140	SER	0	-0.027	-0.012	24.892	0.564	0.564	0.000	0.000	0.000	0.000
126	A	141	THR	0	0.015	-0.001	25.305	-0.263	-0.263	0.000	0.000	0.000	0.000
127	A	142	THR	0	0.015	-0.010	22.146	-0.155	-0.155	0.000	0.000	0.000	0.000
128	A	143	GLY	0	0.035	0.026	23.507	-0.019	-0.019	0.000	0.000	0.000	0.000
129	A	144	PRO	0	-0.002	-0.003	24.062	-0.173	-0.173	0.000	0.000	0.000	0.000
130	A	145	TRP	0	0.019	0.014	24.437	-0.131	-0.131	0.000	0.000	0.000	0.000
131	A	146	ILE	0	-0.005	-0.005	22.311	-0.248	-0.248	0.000	0.000	0.000	0.000
132	A	147	MET	0	0.000	0.008	25.532	-0.135	-0.135	0.000	0.000	0.000	0.000
133	A	148	ASN	0	0.028	-0.001	27.783	-0.439	-0.439	0.000	0.000	0.000	0.000
134	A	149	ALA	0	-0.042	-0.023	28.984	-0.298	-0.298	0.000	0.000	0.000	0.000
135	A	150	MET	0	-0.040	-0.008	24.949	0.032	0.032	0.000	0.000	0.000	0.000
136	A	151	LEU	0	-0.037	-0.010	27.837	-0.154	-0.154	0.000	0.000	0.000	0.000
137	A	152	GLY	0	0.019	0.024	31.982	-0.306	-0.306	0.000	0.000	0.000	0.000
138	A	153	MET	0	0.027	0.007	33.604	0.216	0.216	0.000	0.000	0.000	0.000
139	A	154	SER	0	-0.045	-0.007	34.759	0.099	0.099	0.000	0.000	0.000	0.000
140	A	155	ARG	1	1.029	0.998	31.706	-8.944	-8.944	0.000	0.000	0.000	0.000
141	A	156	THR	0	0.027	0.015	29.560	0.289	0.289	0.000	0.000	0.000	0.000
142	A	157	ILE	0	-0.006	0.007	30.466	0.213	0.213	0.000	0.000	0.000	0.000
143	A	158	GLU	-1	-0.802	-0.870	31.165	9.744	9.744	0.000	0.000	0.000	0.000
144	A	159	LEU	0	0.019	-0.001	27.087	0.124	0.124	0.000	0.000	0.000	0.000
145	A	160	THR	0	-0.053	-0.042	27.350	0.432	0.432	0.000	0.000	0.000	0.000
146	A	161	LEU	0	-0.040	-0.022	28.516	0.067	0.067	0.000	0.000	0.000	0.000
147	A	162	THR	0	-0.033	-0.027	29.480	0.075	0.075	0.000	0.000	0.000	0.000
148	A	163	GLY	0	0.002	0.014	25.758	0.149	0.149	0.000	0.000	0.000	0.000
149	A	164	ARG	1	0.721	0.806	24.479	-9.555	-9.555	0.000	0.000	0.000	0.000
150	A	165	LEU	0	-0.067	-0.032	19.958	0.357	0.357	0.000	0.000	0.000	0.000
151	A	166	MET	0	-0.009	0.001	23.890	-0.469	-0.469	0.000	0.000	0.000	0.000
152	A	167	GLU	-1	-0.789	-0.894	24.317	12.121	12.121	0.000	0.000	0.000	0.000
153	A	168	ALA	0	0.065	0.050	23.977	-0.145	-0.145	0.000	0.000	0.000	0.000
154	A	169	GLU	-1	-0.822	-0.909	25.385	9.384	9.384	0.000	0.000	0.000	0.000
155	A	170	GLU	-1	-0.806	-0.877	28.661	9.814	9.814	0.000	0.000	0.000	0.000
156	A	171	CYS	0	-0.014	-0.023	24.934	-0.056	-0.056	0.000	0.000	0.000	0.000
157	A	172	HIS	0	-0.068	-0.029	26.996	-0.129	-0.129	0.000	0.000	0.000	0.000
158	A	173	ARG	1	0.849	0.920	28.608	-9.502	-9.502	0.000	0.000	0.000	0.000
159	A	174	ILE	0	-0.107	-0.057	28.304	-0.346	-0.346	0.000	0.000	0.000	0.000
160	A	175	GLY	0	0.029	0.021	30.034	-0.028	-0.028	0.000	0.000	0.000	0.000
161	A	176	LEU	0	-0.033	-0.008	24.644	0.241	0.241	0.000	0.000	0.000	0.000
162	A	177	ILE	0	-0.012	-0.011	22.850	0.521	0.521	0.000	0.000	0.000	0.000
163	A	178	HIS	0	0.002	0.005	25.307	-0.218	-0.218	0.000	0.000	0.000	0.000
164	A	179	HIS	0	0.037	0.009	25.417	-0.483	-0.483	0.000	0.000	0.000	0.000
165	A	180	LEU	0	-0.033	-0.001	24.748	0.578	0.578	0.000	0.000	0.000	0.000
166	A	181	VAL	0	-0.038	-0.015	23.357	-0.431	-0.431	0.000	0.000	0.000	0.000
167	A	182	ASP	-1	-0.845	-0.937	24.983	11.774	11.774	0.000	0.000	0.000	0.000
168	A	183	GLU	-1	-0.864	-0.941	19.418	15.908	15.908	0.000	0.000	0.000	0.000
169	A	184	ASP	-1	-0.851	-0.923	19.525	14.338	14.338	0.000	0.000	0.000	0.000
170	A	185	LYS	1	0.830	0.915	20.396	-13.058	-13.058	0.000	0.000	0.000	0.000
171	A	186	VAL	0	-0.024	-0.002	18.189	-0.026	-0.026	0.000	0.000	0.000	0.000
172	A	187	PHE	0	-0.002	-0.002	14.926	0.194	0.194	0.000	0.000	0.000	0.000
173	A	188	ASP	-1	-0.839	-0.923	18.009	14.710	14.710	0.000	0.000	0.000	0.000
174	A	189	LYS	1	0.802	0.886	21.201	-12.007	-12.007	0.000	0.000	0.000	0.000
175	A	190	ALA	0	0.009	-0.001	18.735	-0.362	-0.362	0.000	0.000	0.000	0.000
176	A	191	LEU	0	0.028	0.009	18.581	-0.050	-0.050	0.000	0.000	0.000	0.000
177	A	192	GLU	-1	-0.835	-0.882	20.648	11.276	11.276	0.000	0.000	0.000	0.000
178	A	193	ILE	0	0.033	0.013	23.741	-0.331	-0.331	0.000	0.000	0.000	0.000
179	A	194	ALA	0	0.004	-0.004	20.576	-0.289	-0.289	0.000	0.000	0.000	0.000
180	A	195	THR	0	-0.034	-0.031	22.575	-0.123	-0.123	0.000	0.000	0.000	0.000
181	A	196	GLU	-1	-0.881	-0.924	24.741	10.532	10.532	0.000	0.000	0.000	0.000
182	A	197	LEU	0	-0.015	-0.014	24.512	-0.493	-0.493	0.000	0.000	0.000	0.000
183	A	198	ALA	0	-0.005	-0.005	24.077	-0.243	-0.243	0.000	0.000	0.000	0.000
184	A	199	ALA	0	-0.038	-0.005	26.129	-0.245	-0.245	0.000	0.000	0.000	0.000
185	A	200	LYS	1	0.775	0.877	29.422	-11.064	-11.064	0.000	0.000	0.000	0.000
186	A	201	PRO	0	0.026	-0.001	30.691	0.179	0.179	0.000	0.000	0.000	0.000
187	A	202	PRO	0	0.042	0.022	28.747	-0.011	-0.011	0.000	0.000	0.000	0.000
188	A	203	VAL	0	-0.036	-0.026	30.321	0.138	0.138	0.000	0.000	0.000	0.000
189	A	204	ALA	0	0.015	0.015	33.013	-0.052	-0.052	0.000	0.000	0.000	0.000
190	A	205	MET	0	0.060	0.042	27.182	0.090	0.090	0.000	0.000	0.000	0.000
191	A	206	ARG	1	0.952	0.986	28.526	-10.083	-10.083	0.000	0.000	0.000	0.000
192	A	207	LEU	0	-0.058	-0.031	29.533	0.023	0.023	0.000	0.000	0.000	0.000
193	A	208	ASP	-1	-0.890	-0.938	31.428	9.594	9.594	0.000	0.000	0.000	0.000
194	A	209	LYS	1	0.840	0.897	22.734	-13.881	-13.881	0.000	0.000	0.000	0.000
195	A	210	GLN	0	-0.082	-0.044	28.778	0.230	0.230	0.000	0.000	0.000	0.000
196	A	211	ARG	1	0.904	0.935	30.325	-8.825	-8.825	0.000	0.000	0.000	0.000
197	A	212	PHE	0	0.027	-0.002	28.425	-0.180	-0.180	0.000	0.000	0.000	0.000
198	A	213	ARG	1	0.815	0.919	24.762	-12.116	-12.116	0.000	0.000	0.000	0.000
199	A	214	GLU	-1	-0.822	-0.909	29.219	9.096	9.096	0.000	0.000	0.000	0.000
200	A	215	MET	0	-0.076	-0.037	32.753	-0.236	-0.236	0.000	0.000	0.000	0.000
201	A	216	THR	0	0.020	0.003	29.388	0.090	0.090	0.000	0.000	0.000	0.000
202	A	217	GLU	-1	-0.787	-0.863	27.831	11.602	11.602	0.000	0.000	0.000	0.000
203	A	218	PRO	0	-0.002	-0.011	30.534	0.104	0.104	0.000	0.000	0.000	0.000
204	A	219	GLY	0	0.028	0.023	31.634	-0.092	-0.092	0.000	0.000	0.000	0.000
205	A	220	PHE	0	-0.001	0.000	22.690	0.250	0.250	0.000	0.000	0.000	0.000
206	A	221	ILE	0	0.012	0.006	27.816	0.256	0.256	0.000	0.000	0.000	0.000
207	A	222	ASP	-1	-0.878	-0.930	29.962	9.322	9.322	0.000	0.000	0.000	0.000
208	A	223	CYS	0	-0.054	-0.021	26.512	0.256	0.256	0.000	0.000	0.000	0.000
209	A	224	ILE	0	0.001	0.004	24.717	0.297	0.297	0.000	0.000	0.000	0.000
210	A	225	GLU	-1	-0.912	-0.961	27.044	9.432	9.432	0.000	0.000	0.000	0.000
211	A	226	ALA	0	-0.068	-0.029	29.822	-0.243	-0.243	0.000	0.000	0.000	0.000
212	A	227	GLY	0	0.033	0.010	26.159	-0.032	-0.032	0.000	0.000	0.000	0.000
213	A	228	GLU	-1	-0.932	-0.970	25.889	11.649	11.649	0.000	0.000	0.000	0.000
214	A	229	ARG	1	0.844	0.929	28.186	-9.265	-9.265	0.000	0.000	0.000	0.000
215	A	230	ILE	0	-0.088	-0.038	27.478	-0.129	-0.129	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ASP)