FMO DATABASE

FMODB ID: QVK8Y

Calculation Name: 3R3H-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3R3H

Chain ID: A

ChEMBL ID:

UniProt ID: Q5ZT85

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	217
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2662108.101224
FMO2-HF: Nuclear repulsion	2576163.965042
FMO2-HF: Total energy	-85944.136182
FMO2-MP2: Total energy	-86196.368857

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:LYS)

Summations of interaction energy for fragment #1(A:4:LYS)

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.
-71.316	-65.567	1.635	-3.482	-3.903	-0.041

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.942 / q_NPA : 0.959

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	-0.026	-0.021	2.300	-33.558	-28.275	1.628	-3.403	-3.509	-0.041
4	A	7	SER	0	0.001	0.009	3.319	10.619	11.035	0.008	-0.078	-0.346	0.000
5	A	8	LEU	0	0.022	0.015	5.069	-0.516	-0.466	-0.001	-0.001	-0.048	0.000
6	A	9	THR	0	0.054	0.030	7.222	1.678	1.678	0.000	0.000	0.000	0.000
7	A	10	PRO	0	0.032	-0.004	9.775	0.968	0.968	0.000	0.000	0.000	0.000
8	A	11	GLU	-1	-0.860	-0.945	11.950	-22.556	-22.556	0.000	0.000	0.000	0.000
9	A	12	LEU	0	-0.006	0.006	7.690	0.734	0.734	0.000	0.000	0.000	0.000
10	A	13	TYR	0	-0.045	-0.037	11.599	1.288	1.288	0.000	0.000	0.000	0.000
11	A	14	LYS	1	0.931	0.956	13.742	19.328	19.328	0.000	0.000	0.000	0.000
12	A	15	TYR	0	0.019	0.021	12.974	0.711	0.711	0.000	0.000	0.000	0.000
13	A	16	LEU	0	0.003	0.004	12.838	0.829	0.829	0.000	0.000	0.000	0.000
14	A	17	LEU	0	-0.020	-0.033	15.300	1.118	1.118	0.000	0.000	0.000	0.000
15	A	18	ASP	-1	-0.934	-0.952	18.593	-14.220	-14.220	0.000	0.000	0.000	0.000
16	A	19	ILE	0	-0.029	-0.002	15.616	0.679	0.679	0.000	0.000	0.000	0.000
17	A	20	SER	0	-0.109	-0.048	18.422	0.485	0.485	0.000	0.000	0.000	0.000
18	A	21	LEU	0	-0.020	-0.009	20.544	0.680	0.680	0.000	0.000	0.000	0.000
19	A	22	ARG	1	0.892	0.952	22.539	12.598	12.598	0.000	0.000	0.000	0.000
20	A	23	GLU	-1	-0.765	-0.831	26.115	-11.800	-11.800	0.000	0.000	0.000	0.000
21	A	24	HIS	0	0.060	0.034	27.803	0.130	0.130	0.000	0.000	0.000	0.000
22	A	25	PRO	0	0.052	0.008	31.571	-0.137	-0.137	0.000	0.000	0.000	0.000
23	A	26	ALA	0	0.083	0.046	33.539	-0.040	-0.040	0.000	0.000	0.000	0.000
24	A	27	LEU	0	-0.022	-0.005	28.789	0.046	0.046	0.000	0.000	0.000	0.000
25	A	28	ALA	0	0.009	0.016	29.191	-0.101	-0.101	0.000	0.000	0.000	0.000
26	A	29	ALA	0	-0.045	-0.015	30.192	-0.096	-0.096	0.000	0.000	0.000	0.000
27	A	30	LEU	0	0.009	0.013	32.125	0.048	0.048	0.000	0.000	0.000	0.000
28	A	31	ARG	1	0.837	0.882	24.542	12.482	12.482	0.000	0.000	0.000	0.000
29	A	32	LYS	1	0.958	0.976	29.689	9.812	9.812	0.000	0.000	0.000	0.000
30	A	33	GLU	-1	-0.993	-0.991	30.577	-8.561	-8.561	0.000	0.000	0.000	0.000
31	A	34	THR	0	-0.095	-0.060	31.528	0.159	0.159	0.000	0.000	0.000	0.000
32	A	35	SER	0	-0.051	-0.037	27.701	-0.265	-0.265	0.000	0.000	0.000	0.000
33	A	36	THR	0	-0.039	-0.021	28.555	-0.217	-0.217	0.000	0.000	0.000	0.000
34	A	37	MET	0	-0.002	0.019	30.904	0.073	0.073	0.000	0.000	0.000	0.000
35	A	38	GLU	-1	-0.849	-0.928	29.830	-10.954	-10.954	0.000	0.000	0.000	0.000
36	A	39	LEU	0	-0.020	-0.022	29.345	-0.276	-0.276	0.000	0.000	0.000	0.000
37	A	40	ALA	0	-0.029	-0.013	27.017	-0.212	-0.212	0.000	0.000	0.000	0.000
38	A	41	ASN	0	-0.018	0.003	24.390	-0.854	-0.854	0.000	0.000	0.000	0.000
39	A	42	MET	0	-0.031	-0.008	24.576	-0.458	-0.458	0.000	0.000	0.000	0.000
40	A	43	GLN	0	-0.015	-0.002	26.540	0.375	0.375	0.000	0.000	0.000	0.000
41	A	44	VAL	0	0.053	0.038	23.140	-0.532	-0.532	0.000	0.000	0.000	0.000
42	A	45	ALA	0	0.024	0.005	20.101	0.164	0.164	0.000	0.000	0.000	0.000
43	A	46	PRO	0	0.016	-0.008	21.200	0.152	0.152	0.000	0.000	0.000	0.000
44	A	47	GLU	-1	-0.768	-0.898	17.665	-17.077	-17.077	0.000	0.000	0.000	0.000
45	A	48	GLN	0	0.038	0.036	17.797	-0.270	-0.270	0.000	0.000	0.000	0.000
46	A	49	ALA	0	0.002	-0.004	21.290	0.442	0.442	0.000	0.000	0.000	0.000
47	A	50	GLN	0	0.018	0.013	22.612	0.574	0.574	0.000	0.000	0.000	0.000
48	A	51	PHE	0	-0.030	-0.015	20.556	0.285	0.285	0.000	0.000	0.000	0.000
49	A	52	MET	0	0.049	0.006	22.662	0.400	0.400	0.000	0.000	0.000	0.000
50	A	53	GLN	0	-0.052	-0.020	25.740	0.190	0.190	0.000	0.000	0.000	0.000
51	A	54	MET	0	-0.066	-0.036	23.784	0.378	0.378	0.000	0.000	0.000	0.000
52	A	55	LEU	0	0.023	0.014	23.276	0.444	0.444	0.000	0.000	0.000	0.000
53	A	56	ILE	0	0.059	0.059	27.054	0.370	0.370	0.000	0.000	0.000	0.000
54	A	57	ARG	1	0.925	0.969	26.537	11.766	11.766	0.000	0.000	0.000	0.000
55	A	58	LEU	0	-0.079	-0.055	25.028	0.317	0.317	0.000	0.000	0.000	0.000
56	A	59	THR	0	-0.035	-0.006	29.413	0.173	0.173	0.000	0.000	0.000	0.000
57	A	60	ARG	1	0.850	0.927	31.372	9.709	9.709	0.000	0.000	0.000	0.000
58	A	61	ALA	0	0.019	0.013	33.674	0.290	0.290	0.000	0.000	0.000	0.000
59	A	62	LYS	1	0.857	0.943	35.452	8.210	8.210	0.000	0.000	0.000	0.000
60	A	63	LYS	1	0.892	0.969	38.112	7.665	7.665	0.000	0.000	0.000	0.000
61	A	64	VAL	0	-0.019	-0.013	33.039	-0.171	-0.171	0.000	0.000	0.000	0.000
62	A	65	LEU	0	-0.010	0.001	34.647	0.258	0.258	0.000	0.000	0.000	0.000
63	A	66	GLU	-1	-0.791	-0.882	31.604	-10.368	-10.368	0.000	0.000	0.000	0.000
64	A	67	LEU	0	-0.002	-0.015	32.142	0.382	0.382	0.000	0.000	0.000	0.000
65	A	68	GLY	0	0.071	0.031	31.436	-0.400	-0.400	0.000	0.000	0.000	0.000
66	A	69	THR	0	0.004	-0.002	31.184	0.317	0.317	0.000	0.000	0.000	0.000
67	A	70	PHE	0	-0.006	0.016	29.833	-0.335	-0.335	0.000	0.000	0.000	0.000
68	A	71	THR	0	0.030	0.020	30.981	0.252	0.252	0.000	0.000	0.000	0.000
69	A	72	GLY	0	0.013	-0.008	33.145	0.299	0.299	0.000	0.000	0.000	0.000
70	A	73	TYR	0	-0.037	-0.057	26.587	0.063	0.063	0.000	0.000	0.000	0.000
71	A	74	SER	0	0.039	0.005	28.371	-0.079	-0.079	0.000	0.000	0.000	0.000
72	A	75	ALA	0	0.063	0.037	30.068	0.032	0.032	0.000	0.000	0.000	0.000
73	A	76	LEU	0	-0.038	-0.005	33.045	0.216	0.216	0.000	0.000	0.000	0.000
74	A	77	ALA	0	0.014	-0.005	28.844	0.102	0.102	0.000	0.000	0.000	0.000
75	A	78	MET	0	0.021	0.013	29.178	0.086	0.086	0.000	0.000	0.000	0.000
76	A	79	SER	0	0.015	0.009	32.068	0.194	0.194	0.000	0.000	0.000	0.000
77	A	80	LEU	0	-0.036	-0.018	32.219	0.184	0.184	0.000	0.000	0.000	0.000
78	A	81	ALA	0	-0.089	-0.026	30.739	0.008	0.008	0.000	0.000	0.000	0.000
79	A	82	LEU	0	-0.025	-0.004	32.817	0.001	0.001	0.000	0.000	0.000	0.000
80	A	83	PRO	0	-0.041	-0.015	36.037	0.057	0.057	0.000	0.000	0.000	0.000
81	A	84	ASP	-1	-0.912	-0.959	39.201	-7.672	-7.672	0.000	0.000	0.000	0.000
82	A	85	ASP	-1	-0.898	-0.956	42.430	-7.528	-7.528	0.000	0.000	0.000	0.000
83	A	86	GLY	0	-0.053	-0.024	39.802	0.039	0.039	0.000	0.000	0.000	0.000
84	A	87	GLN	0	-0.038	-0.032	39.796	0.087	0.087	0.000	0.000	0.000	0.000
85	A	88	VAL	0	0.004	0.003	35.263	-0.169	-0.169	0.000	0.000	0.000	0.000
86	A	89	ILE	0	-0.045	-0.018	37.874	0.209	0.209	0.000	0.000	0.000	0.000
87	A	90	THR	0	-0.034	-0.022	34.979	-0.114	-0.114	0.000	0.000	0.000	0.000
88	A	91	CYS	0	-0.043	-0.036	36.150	0.376	0.376	0.000	0.000	0.000	0.000
89	A	92	ASP	-1	-0.817	-0.926	36.038	-9.143	-9.143	0.000	0.000	0.000	0.000
90	A	93	ILE	0	-0.009	-0.021	34.035	0.241	0.241	0.000	0.000	0.000	0.000
91	A	94	ASN	0	-0.022	-0.002	35.678	0.140	0.140	0.000	0.000	0.000	0.000
92	A	95	GLU	-1	-0.954	-0.962	37.379	-7.544	-7.544	0.000	0.000	0.000	0.000
93	A	96	GLY	0	-0.036	-0.007	38.499	0.167	0.167	0.000	0.000	0.000	0.000
94	A	97	TRP	0	-0.049	-0.037	37.905	0.145	0.145	0.000	0.000	0.000	0.000
95	A	98	THR	0	0.033	0.011	37.039	-0.198	-0.198	0.000	0.000	0.000	0.000
96	A	99	LYS	1	0.933	0.962	37.554	8.616	8.616	0.000	0.000	0.000	0.000
97	A	100	HIS	0	0.018	0.015	38.694	-0.253	-0.253	0.000	0.000	0.000	0.000
98	A	101	ALA	0	0.082	0.045	37.001	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	102	HIS	0	0.024	-0.003	38.740	-0.091	-0.091	0.000	0.000	0.000	0.000
100	A	103	PRO	0	-0.026	-0.010	40.837	0.078	0.078	0.000	0.000	0.000	0.000
101	A	104	TYR	0	0.115	0.045	36.682	0.087	0.087	0.000	0.000	0.000	0.000
102	A	105	TRP	0	-0.007	-0.014	35.940	0.115	0.115	0.000	0.000	0.000	0.000
103	A	106	ARG	1	0.920	0.972	39.515	7.178	7.178	0.000	0.000	0.000	0.000
104	A	107	GLU	-1	-0.968	-0.962	38.258	-8.388	-8.388	0.000	0.000	0.000	0.000
105	A	108	ALA	0	-0.043	-0.027	37.117	-0.014	-0.014	0.000	0.000	0.000	0.000
106	A	109	LYS	1	0.885	0.935	39.074	7.312	7.312	0.000	0.000	0.000	0.000
107	A	110	GLN	0	0.080	0.027	37.073	0.080	0.080	0.000	0.000	0.000	0.000
108	A	111	GLU	-1	-0.906	-0.954	40.451	-7.393	-7.393	0.000	0.000	0.000	0.000
109	A	112	HIS	0	-0.041	-0.019	42.624	0.172	0.172	0.000	0.000	0.000	0.000
110	A	113	LYS	1	0.851	0.947	37.992	8.432	8.432	0.000	0.000	0.000	0.000
111	A	114	ILE	0	-0.044	-0.012	37.330	-0.110	-0.110	0.000	0.000	0.000	0.000
112	A	115	LYS	1	0.938	0.975	40.465	7.326	7.326	0.000	0.000	0.000	0.000
113	A	116	LEU	0	0.003	-0.007	39.176	-0.106	-0.106	0.000	0.000	0.000	0.000
114	A	117	ARG	1	0.837	0.917	40.582	7.587	7.587	0.000	0.000	0.000	0.000
115	A	118	LEU	0	0.042	0.018	40.719	-0.155	-0.155	0.000	0.000	0.000	0.000
116	A	119	GLY	0	0.039	0.033	41.276	0.196	0.196	0.000	0.000	0.000	0.000
117	A	120	PRO	0	0.031	0.008	40.011	-0.228	-0.228	0.000	0.000	0.000	0.000
118	A	121	ALA	0	0.072	0.022	36.735	0.127	0.127	0.000	0.000	0.000	0.000
119	A	122	LEU	0	0.013	0.012	38.378	0.053	0.053	0.000	0.000	0.000	0.000
120	A	123	ASP	-1	-0.879	-0.932	40.351	-7.168	-7.168	0.000	0.000	0.000	0.000
121	A	124	THR	0	-0.034	-0.023	40.694	0.193	0.193	0.000	0.000	0.000	0.000
122	A	125	LEU	0	0.009	-0.004	36.550	0.060	0.060	0.000	0.000	0.000	0.000
123	A	126	HIS	0	-0.014	-0.007	41.192	0.046	0.046	0.000	0.000	0.000	0.000
124	A	127	SER	0	-0.036	0.005	44.052	0.101	0.101	0.000	0.000	0.000	0.000
125	A	128	LEU	0	-0.002	-0.017	40.551	0.126	0.126	0.000	0.000	0.000	0.000
126	A	129	LEU	0	0.007	0.013	41.382	0.027	0.027	0.000	0.000	0.000	0.000
127	A	130	ASN	0	-0.082	-0.036	44.340	0.010	0.010	0.000	0.000	0.000	0.000
128	A	131	GLU	-1	-0.979	-0.995	47.589	-6.268	-6.268	0.000	0.000	0.000	0.000
129	A	132	GLY	0	-0.019	-0.004	45.794	0.102	0.102	0.000	0.000	0.000	0.000
130	A	133	GLY	0	-0.013	0.008	45.621	-0.024	-0.024	0.000	0.000	0.000	0.000
131	A	134	GLU	-1	-0.956	-1.005	41.276	-7.531	-7.531	0.000	0.000	0.000	0.000
132	A	135	HIS	0	-0.077	-0.024	39.412	-0.149	-0.149	0.000	0.000	0.000	0.000
133	A	136	GLN	0	-0.008	0.008	39.864	0.179	0.179	0.000	0.000	0.000	0.000
134	A	137	PHE	0	0.013	0.001	35.853	0.019	0.019	0.000	0.000	0.000	0.000
135	A	138	ASP	-1	-0.795	-0.915	34.521	-8.669	-8.669	0.000	0.000	0.000	0.000
136	A	139	PHE	0	0.008	-0.008	27.226	-0.314	-0.314	0.000	0.000	0.000	0.000
137	A	140	ILE	0	0.001	0.013	31.034	0.260	0.260	0.000	0.000	0.000	0.000
138	A	141	PHE	0	0.004	-0.004	25.160	-0.334	-0.334	0.000	0.000	0.000	0.000
139	A	142	ILE	0	-0.022	-0.031	28.422	0.400	0.400	0.000	0.000	0.000	0.000
140	A	143	ASP	-1	-0.845	-0.928	26.571	-12.520	-12.520	0.000	0.000	0.000	0.000
141	A	144	ALA	0	-0.030	0.007	28.595	0.152	0.152	0.000	0.000	0.000	0.000
142	A	145	ASP	-1	-0.797	-0.881	30.384	-9.481	-9.481	0.000	0.000	0.000	0.000
143	A	146	LYS	1	0.930	0.950	26.418	11.931	11.931	0.000	0.000	0.000	0.000
144	A	147	THR	0	-0.067	-0.044	30.382	-0.073	-0.073	0.000	0.000	0.000	0.000
145	A	148	ASN	0	0.018	0.021	33.296	0.405	0.405	0.000	0.000	0.000	0.000
146	A	149	TYR	0	-0.014	-0.024	26.118	0.268	0.268	0.000	0.000	0.000	0.000
147	A	150	LEU	0	-0.008	0.011	30.664	-0.093	-0.093	0.000	0.000	0.000	0.000
148	A	151	ASN	0	-0.021	-0.011	32.909	0.012	0.012	0.000	0.000	0.000	0.000
149	A	152	TYR	0	-0.026	-0.060	32.624	0.251	0.251	0.000	0.000	0.000	0.000
150	A	153	TYR	0	-0.025	-0.001	28.409	-0.081	-0.081	0.000	0.000	0.000	0.000
151	A	154	GLU	-1	-0.824	-0.928	32.017	-8.784	-8.784	0.000	0.000	0.000	0.000
152	A	155	LEU	0	-0.041	-0.029	35.017	0.165	0.165	0.000	0.000	0.000	0.000
153	A	156	ALA	0	0.013	0.010	32.601	0.143	0.143	0.000	0.000	0.000	0.000
154	A	157	LEU	0	-0.030	-0.015	30.872	0.015	0.015	0.000	0.000	0.000	0.000
155	A	158	LYS	1	0.904	0.967	34.480	7.903	7.903	0.000	0.000	0.000	0.000
156	A	159	LEU	0	-0.006	-0.017	36.959	0.137	0.137	0.000	0.000	0.000	0.000
157	A	160	VAL	0	-0.020	0.012	32.166	0.016	0.016	0.000	0.000	0.000	0.000
158	A	161	THR	0	-0.021	0.004	35.457	0.255	0.255	0.000	0.000	0.000	0.000
159	A	162	PRO	0	0.023	0.006	34.315	-0.245	-0.245	0.000	0.000	0.000	0.000
160	A	163	LYS	1	0.946	0.958	32.619	8.479	8.479	0.000	0.000	0.000	0.000
161	A	164	GLY	0	0.011	0.002	31.541	-0.228	-0.228	0.000	0.000	0.000	0.000
162	A	165	LEU	0	-0.047	-0.027	25.010	-0.170	-0.170	0.000	0.000	0.000	0.000
163	A	166	ILE	0	0.024	0.012	27.920	0.204	0.204	0.000	0.000	0.000	0.000
164	A	167	ALA	0	-0.006	-0.006	25.032	-0.444	-0.444	0.000	0.000	0.000	0.000
165	A	168	ILE	0	-0.039	-0.017	24.520	0.451	0.451	0.000	0.000	0.000	0.000
166	A	169	ASP	-1	-0.787	-0.907	21.699	-15.213	-15.213	0.000	0.000	0.000	0.000
167	A	170	ASN	0	-0.049	-0.040	21.110	1.034	1.034	0.000	0.000	0.000	0.000
168	A	171	ILE	0	-0.060	-0.011	19.657	0.380	0.380	0.000	0.000	0.000	0.000
169	A	172	PHE	0	-0.030	-0.048	14.768	0.143	0.143	0.000	0.000	0.000	0.000
170	A	173	TRP	0	0.011	0.007	19.128	-0.196	-0.196	0.000	0.000	0.000	0.000
171	A	174	ASP	-1	-0.844	-0.934	18.131	-16.257	-16.257	0.000	0.000	0.000	0.000
172	A	175	GLY	0	-0.052	-0.014	17.248	-0.612	-0.612	0.000	0.000	0.000	0.000
173	A	176	LYS	1	0.921	0.959	17.962	13.979	13.979	0.000	0.000	0.000	0.000
174	A	177	VAL	0	-0.060	-0.026	18.812	0.662	0.662	0.000	0.000	0.000	0.000
175	A	178	ILE	0	-0.063	-0.037	15.890	0.317	0.317	0.000	0.000	0.000	0.000
176	A	179	ASP	-1	-0.873	-0.932	19.123	-13.616	-13.616	0.000	0.000	0.000	0.000
177	A	180	PRO	0	-0.079	-0.051	21.428	0.561	0.561	0.000	0.000	0.000	0.000
178	A	181	ASN	0	-0.017	-0.006	24.605	0.810	0.810	0.000	0.000	0.000	0.000
179	A	182	ASP	-1	-0.794	-0.873	25.225	-11.481	-11.481	0.000	0.000	0.000	0.000
180	A	183	THR	0	-0.005	-0.017	27.152	0.215	0.215	0.000	0.000	0.000	0.000
181	A	184	SER	0	-0.056	-0.023	28.664	0.361	0.361	0.000	0.000	0.000	0.000
182	A	185	GLY	0	0.007	-0.036	30.161	-0.176	-0.176	0.000	0.000	0.000	0.000
183	A	186	GLN	0	0.042	0.016	28.765	-0.139	-0.139	0.000	0.000	0.000	0.000
184	A	187	THR	0	0.037	0.041	25.035	-0.125	-0.125	0.000	0.000	0.000	0.000
185	A	188	ARG	1	0.928	0.968	26.275	9.194	9.194	0.000	0.000	0.000	0.000
186	A	189	GLU	-1	-0.886	-0.949	28.955	-9.532	-9.532	0.000	0.000	0.000	0.000
187	A	190	ILE	0	0.028	0.047	23.366	0.045	0.045	0.000	0.000	0.000	0.000
188	A	191	LYS	1	0.935	0.971	23.310	11.969	11.969	0.000	0.000	0.000	0.000
189	A	192	LYS	1	0.849	0.935	25.130	9.331	9.331	0.000	0.000	0.000	0.000
190	A	193	LEU	0	0.071	0.026	26.478	0.146	0.146	0.000	0.000	0.000	0.000
191	A	194	ASN	0	-0.004	-0.013	21.426	0.178	0.178	0.000	0.000	0.000	0.000
192	A	195	GLN	0	-0.077	-0.041	23.390	-0.176	-0.176	0.000	0.000	0.000	0.000
193	A	196	VAL	0	-0.013	-0.007	25.845	0.135	0.135	0.000	0.000	0.000	0.000
194	A	197	ILE	0	0.042	0.025	23.744	0.157	0.157	0.000	0.000	0.000	0.000
195	A	198	LYS	1	0.887	0.973	21.708	12.137	12.137	0.000	0.000	0.000	0.000
196	A	199	ASN	0	-0.053	-0.040	23.935	-0.236	-0.236	0.000	0.000	0.000	0.000
197	A	200	ASP	-1	-0.792	-0.867	26.897	-9.266	-9.266	0.000	0.000	0.000	0.000
198	A	201	SER	0	-0.032	-0.021	27.521	-0.200	-0.200	0.000	0.000	0.000	0.000
199	A	202	ARG	1	0.796	0.871	29.790	9.141	9.141	0.000	0.000	0.000	0.000
200	A	203	VAL	0	-0.015	-0.002	26.805	0.149	0.149	0.000	0.000	0.000	0.000
201	A	204	PHE	0	0.000	0.003	24.596	-0.192	-0.192	0.000	0.000	0.000	0.000
202	A	205	VAL	0	0.035	-0.005	20.551	-0.030	-0.030	0.000	0.000	0.000	0.000
203	A	206	SER	0	-0.035	-0.011	18.008	-0.382	-0.382	0.000	0.000	0.000	0.000
204	A	207	LEU	0	-0.018	0.003	16.138	0.318	0.318	0.000	0.000	0.000	0.000
205	A	208	LEU	0	-0.016	-0.004	14.889	-1.095	-1.095	0.000	0.000	0.000	0.000
206	A	209	ALA	0	-0.010	-0.008	11.762	0.708	0.708	0.000	0.000	0.000	0.000
207	A	210	ILE	0	-0.050	-0.031	12.349	-2.039	-2.039	0.000	0.000	0.000	0.000
208	A	211	ALA	0	0.038	0.023	14.684	-0.334	-0.334	0.000	0.000	0.000	0.000
209	A	212	ASP	-1	-0.760	-0.858	15.915	-17.278	-17.278	0.000	0.000	0.000	0.000
210	A	213	GLY	0	-0.015	-0.016	16.916	0.341	0.341	0.000	0.000	0.000	0.000
211	A	214	MET	0	0.006	0.002	17.750	0.889	0.889	0.000	0.000	0.000	0.000
212	A	215	PHE	0	0.010	-0.008	19.289	-0.636	-0.636	0.000	0.000	0.000	0.000
213	A	216	LEU	0	-0.031	-0.008	20.654	0.487	0.487	0.000	0.000	0.000	0.000
214	A	217	VAL	0	0.022	0.002	22.919	-0.148	-0.148	0.000	0.000	0.000	0.000
215	A	218	GLN	0	-0.037	-0.021	25.567	0.060	0.060	0.000	0.000	0.000	0.000
216	A	219	PRO	0	0.008	0.034	28.142	-0.076	-0.076	0.000	0.000	0.000	0.000
217	A	220	ILE	0	-0.064	-0.016	29.027	0.126	0.126	0.000	0.000	0.000	0.000

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