FMO DATABASE

FMODB ID: YV382

Calculation Name: 3DGS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DGS

Chain ID: A

ChEMBL ID:

UniProt ID: P03661

Base Structure: X-ray

Registration Date: 2023-09-24

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	186
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1954549.514608
FMO2-HF: Nuclear repulsion	1882184.013711
FMO2-HF: Total energy	-72365.500897
FMO2-MP2: Total energy	-72580.870468

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:10:LYS)

Summations of interaction energy for fragment #1(A:10: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.
-261.801	-257.801	19.256	-10.877	-12.378	-0.116

Interaction energy analysis for fragmet #1(A:10:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.883 / q_NPA : 0.933

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	12	HIS	0	0.017	-0.006	3.494	-10.360	-7.479	-0.003	-1.484	-1.395	0.004
4	A	13	ILE	0	-0.009	0.004	4.258	-0.740	-0.590	-0.001	-0.010	-0.138	0.000
5	A	14	GLU	-1	-0.912	-0.927	7.857	-18.155	-18.155	0.000	0.000	0.000	0.000
6	A	15	GLY	0	0.035	0.007	11.571	0.316	0.316	0.000	0.000	0.000	0.000
7	A	16	SER	0	-0.002	-0.030	13.177	0.018	0.018	0.000	0.000	0.000	0.000
8	A	17	PHE	0	-0.022	0.007	6.955	-1.643	-1.643	0.000	0.000	0.000	0.000
9	A	18	THR	0	0.037	-0.003	13.175	2.228	2.228	0.000	0.000	0.000	0.000
10	A	19	ASN	0	-0.073	-0.041	14.072	-0.639	-0.639	0.000	0.000	0.000	0.000
11	A	20	VAL	0	-0.006	0.002	14.008	-1.025	-1.025	0.000	0.000	0.000	0.000
12	A	21	TRP	0	0.035	0.019	12.483	0.894	0.894	0.000	0.000	0.000	0.000
13	A	22	LYS	1	0.875	0.928	17.110	11.987	11.987	0.000	0.000	0.000	0.000
14	A	23	ASP	-1	-0.854	-0.915	18.167	-14.641	-14.641	0.000	0.000	0.000	0.000
15	A	24	ASP	-1	-0.916	-0.971	20.019	-12.445	-12.445	0.000	0.000	0.000	0.000
16	A	25	LYS	1	0.961	0.981	22.380	13.165	13.165	0.000	0.000	0.000	0.000
17	A	26	THR	0	-0.103	-0.101	18.458	0.374	0.374	0.000	0.000	0.000	0.000
18	A	27	LEU	0	-0.018	0.005	21.386	0.098	0.098	0.000	0.000	0.000	0.000
19	A	28	ASP	-1	-0.811	-0.854	16.276	-16.501	-16.501	0.000	0.000	0.000	0.000
20	A	29	TRP	0	0.012	-0.004	16.327	-0.144	-0.144	0.000	0.000	0.000	0.000
21	A	30	TYR	0	-0.016	-0.023	12.100	-1.452	-1.452	0.000	0.000	0.000	0.000
22	A	31	ALA	0	0.069	0.044	10.520	1.384	1.384	0.000	0.000	0.000	0.000
23	A	32	ASN	0	-0.025	-0.015	8.538	-3.725	-3.725	0.000	0.000	0.000	0.000
24	A	33	TYR	0	-0.001	-0.027	4.356	5.139	5.253	-0.001	-0.010	-0.103	0.000
25	A	34	GLU	-1	-0.826	-0.889	1.680	-127.762	-129.956	14.416	-7.474	-4.749	-0.097
26	A	35	GLY	0	0.000	-0.003	4.973	-4.742	-4.674	-0.001	-0.002	-0.064	0.000
27	A	36	ILE	0	-0.069	-0.030	2.327	-1.554	-0.561	1.227	-0.439	-1.780	-0.005
28	A	37	LEU	0	0.021	0.015	5.272	2.106	2.130	-0.001	-0.002	-0.021	0.000
29	A	38	TRP	0	-0.042	-0.051	2.328	-6.736	-5.405	1.914	-0.974	-2.271	-0.013
30	A	39	LYS	1	0.903	0.953	8.239	21.445	21.445	0.000	0.000	0.000	0.000
31	A	40	ALA	0	0.001	0.009	10.776	-1.345	-1.345	0.000	0.000	0.000	0.000
32	A	41	THR	0	-0.064	-0.045	11.765	1.670	1.670	0.000	0.000	0.000	0.000
33	A	42	GLY	0	0.055	0.018	14.182	-0.153	-0.153	0.000	0.000	0.000	0.000
34	A	43	VAL	0	-0.031	-0.019	16.258	0.654	0.654	0.000	0.000	0.000	0.000
35	A	44	VAL	0	0.026	0.024	16.493	-0.728	-0.728	0.000	0.000	0.000	0.000
36	A	45	VAL	0	-0.029	-0.015	18.724	1.098	1.098	0.000	0.000	0.000	0.000
37	A	46	ILE	0	0.033	0.027	19.591	-0.824	-0.824	0.000	0.000	0.000	0.000
38	A	47	THR	0	0.040	0.000	21.622	0.468	0.468	0.000	0.000	0.000	0.000
39	A	48	GLY	0	-0.012	-0.015	23.679	0.050	0.050	0.000	0.000	0.000	0.000
40	A	49	ASP	-1	-0.874	-0.894	24.260	-12.839	-12.839	0.000	0.000	0.000	0.000
41	A	50	GLU	-1	-0.923	-0.975	22.289	-12.806	-12.806	0.000	0.000	0.000	0.000
42	A	51	THR	0	-0.060	-0.039	20.788	-0.808	-0.808	0.000	0.000	0.000	0.000
43	A	52	GLN	0	-0.005	-0.015	17.750	-1.797	-1.797	0.000	0.000	0.000	0.000
44	A	53	VAL	0	-0.001	0.007	15.851	0.780	0.780	0.000	0.000	0.000	0.000
45	A	54	TYR	0	-0.076	-0.053	15.352	-1.158	-1.158	0.000	0.000	0.000	0.000
46	A	55	ALA	0	0.010	0.001	13.706	1.070	1.070	0.000	0.000	0.000	0.000
47	A	56	ILE	0	0.008	0.008	10.488	-1.267	-1.267	0.000	0.000	0.000	0.000
48	A	57	TRP	0	-0.025	0.007	8.551	-0.033	-0.033	0.000	0.000	0.000	0.000
49	A	58	VAL	0	0.005	0.000	6.484	-3.447	-3.447	0.000	0.000	0.000	0.000
50	A	59	PRO	0	-0.029	-0.003	2.217	0.408	1.011	1.707	-0.474	-1.836	-0.005
51	A	60	VAL	0	-0.022	-0.032	4.731	2.836	2.866	-0.001	-0.008	-0.021	0.000
52	A	61	GLY	0	0.008	0.008	6.568	3.310	3.310	0.000	0.000	0.000	0.000
53	A	62	LEU	0	-0.028	-0.001	6.602	-4.229	-4.229	0.000	0.000	0.000	0.000
54	A	63	ALA	0	-0.025	-0.003	8.224	1.353	1.353	0.000	0.000	0.000	0.000
55	A	64	ILE	0	0.005	-0.004	9.592	1.377	1.377	0.000	0.000	0.000	0.000
56	A	65	PRO	0	0.000	-0.001	12.854	0.293	0.293	0.000	0.000	0.000	0.000
57	A	66	GLU	-1	-0.911	-0.959	14.702	-16.930	-16.930	0.000	0.000	0.000	0.000
58	A	67	ASN	0	-0.061	-0.024	15.871	0.734	0.734	0.000	0.000	0.000	0.000
59	A	68	GLU	-1	-0.870	-0.896	13.339	-21.319	-21.319	0.000	0.000	0.000	0.000
60	A	92	TYR	0	-0.041	-0.034	17.849	0.098	0.098	0.000	0.000	0.000	0.000
61	A	93	GLY	0	-0.001	0.003	21.074	0.120	0.120	0.000	0.000	0.000	0.000
62	A	94	ASP	-1	-0.884	-0.955	20.666	-14.142	-14.142	0.000	0.000	0.000	0.000
63	A	95	THR	0	-0.031	-0.003	21.783	0.068	0.068	0.000	0.000	0.000	0.000
64	A	96	PRO	0	-0.040	-0.043	22.672	-0.200	-0.200	0.000	0.000	0.000	0.000
65	A	97	ILE	0	-0.011	0.016	21.672	0.704	0.704	0.000	0.000	0.000	0.000
66	A	98	PRO	0	-0.007	-0.017	24.194	-0.340	-0.340	0.000	0.000	0.000	0.000
67	A	99	GLY	0	0.045	0.024	24.182	-0.353	-0.353	0.000	0.000	0.000	0.000
68	A	100	TYR	0	-0.053	-0.029	24.456	0.584	0.584	0.000	0.000	0.000	0.000
69	A	101	ILE	0	-0.018	-0.010	23.347	-0.566	-0.566	0.000	0.000	0.000	0.000
70	A	102	TYR	0	-0.032	-0.025	20.849	0.753	0.753	0.000	0.000	0.000	0.000
71	A	103	ILE	0	-0.031	-0.016	23.247	-0.095	-0.095	0.000	0.000	0.000	0.000
72	A	104	ASN	0	0.054	0.035	20.138	0.746	0.746	0.000	0.000	0.000	0.000
73	A	105	PRO	0	-0.022	-0.027	23.635	0.319	0.319	0.000	0.000	0.000	0.000
74	A	106	LEU	0	-0.006	-0.017	23.893	0.560	0.560	0.000	0.000	0.000	0.000
75	A	107	ASP	-1	-0.795	-0.838	22.708	-11.781	-11.781	0.000	0.000	0.000	0.000
76	A	108	GLY	0	0.011	-0.003	23.702	-0.064	-0.064	0.000	0.000	0.000	0.000
77	A	109	THR	0	-0.053	-0.045	25.142	0.416	0.416	0.000	0.000	0.000	0.000
78	A	110	TYR	0	-0.083	-0.042	27.567	0.384	0.384	0.000	0.000	0.000	0.000
79	A	111	PRO	0	-0.013	0.005	29.380	0.084	0.084	0.000	0.000	0.000	0.000
80	A	112	PRO	0	0.034	0.018	30.795	0.245	0.245	0.000	0.000	0.000	0.000
81	A	113	GLY	0	-0.025	-0.001	33.646	-0.099	-0.099	0.000	0.000	0.000	0.000
82	A	114	THR	0	-0.070	-0.044	33.473	0.050	0.050	0.000	0.000	0.000	0.000
83	A	115	GLU	-1	-0.913	-0.966	36.785	-7.065	-7.065	0.000	0.000	0.000	0.000
84	A	116	GLN	0	-0.022	-0.007	32.231	0.079	0.079	0.000	0.000	0.000	0.000
85	A	117	ASN	0	-0.015	-0.024	33.276	0.330	0.330	0.000	0.000	0.000	0.000
86	A	118	PRO	0	0.030	0.024	36.415	-0.112	-0.112	0.000	0.000	0.000	0.000
87	A	119	ALA	0	-0.027	0.007	36.443	0.107	0.107	0.000	0.000	0.000	0.000
88	A	120	ASN	0	0.035	-0.003	37.217	-0.061	-0.061	0.000	0.000	0.000	0.000
89	A	121	PRO	0	0.011	0.003	33.369	-0.136	-0.136	0.000	0.000	0.000	0.000
90	A	122	ASN	0	-0.073	-0.038	33.064	-0.375	-0.375	0.000	0.000	0.000	0.000
91	A	123	PRO	0	0.034	0.022	31.254	0.177	0.177	0.000	0.000	0.000	0.000
92	A	124	SER	0	-0.060	-0.054	34.002	0.087	0.087	0.000	0.000	0.000	0.000
93	A	125	LEU	0	-0.006	-0.006	33.391	-0.265	-0.265	0.000	0.000	0.000	0.000
94	A	126	GLU	-1	-0.766	-0.829	36.750	-7.654	-7.654	0.000	0.000	0.000	0.000
95	A	127	GLU	-1	-0.783	-0.874	37.995	-7.624	-7.624	0.000	0.000	0.000	0.000
96	A	128	SER	0	-0.028	-0.012	39.132	0.011	0.011	0.000	0.000	0.000	0.000
97	A	129	HIS	0	0.059	0.043	32.706	0.076	0.076	0.000	0.000	0.000	0.000
98	A	130	PRO	0	-0.030	-0.006	37.202	0.208	0.208	0.000	0.000	0.000	0.000
99	A	131	LEU	0	0.012	0.006	39.769	-0.094	-0.094	0.000	0.000	0.000	0.000
100	A	132	ASN	0	-0.064	-0.040	41.828	0.019	0.019	0.000	0.000	0.000	0.000
101	A	133	THR	0	-0.020	0.020	36.153	-0.076	-0.076	0.000	0.000	0.000	0.000
102	A	134	PHE	0	0.011	-0.009	34.923	0.109	0.109	0.000	0.000	0.000	0.000
103	A	135	MET	0	-0.004	-0.009	29.959	-0.130	-0.130	0.000	0.000	0.000	0.000
104	A	136	PHE	0	-0.021	-0.024	28.991	0.206	0.206	0.000	0.000	0.000	0.000
105	A	137	GLN	0	-0.009	-0.036	25.836	-0.443	-0.443	0.000	0.000	0.000	0.000
106	A	138	GLY	0	0.125	0.078	25.780	-0.414	-0.414	0.000	0.000	0.000	0.000
107	A	139	ASN	0	-0.059	-0.023	24.904	-0.181	-0.181	0.000	0.000	0.000	0.000
108	A	140	ARG	1	0.938	0.957	28.345	9.212	9.212	0.000	0.000	0.000	0.000
109	A	141	PHE	0	0.010	0.005	29.141	-0.033	-0.033	0.000	0.000	0.000	0.000
110	A	142	ARG	1	0.832	0.902	34.175	8.233	8.233	0.000	0.000	0.000	0.000
111	A	143	ASN	0	0.026	0.001	37.212	-0.133	-0.133	0.000	0.000	0.000	0.000
112	A	144	ARG	1	0.922	0.964	39.666	7.515	7.515	0.000	0.000	0.000	0.000
113	A	145	GLN	0	-0.035	-0.033	42.360	-0.014	-0.014	0.000	0.000	0.000	0.000
114	A	146	GLY	0	0.019	0.014	41.141	0.095	0.095	0.000	0.000	0.000	0.000
115	A	147	ALA	0	-0.010	0.015	38.610	-0.155	-0.155	0.000	0.000	0.000	0.000
116	A	148	LEU	0	-0.003	-0.004	34.764	0.049	0.049	0.000	0.000	0.000	0.000
117	A	149	THR	0	-0.025	-0.013	33.690	-0.081	-0.081	0.000	0.000	0.000	0.000
118	A	150	VAL	0	-0.010	-0.027	28.703	0.092	0.092	0.000	0.000	0.000	0.000
119	A	151	TYR	0	-0.022	-0.009	29.426	-0.036	-0.036	0.000	0.000	0.000	0.000
120	A	152	THR	0	-0.013	-0.001	26.817	-0.172	-0.172	0.000	0.000	0.000	0.000
121	A	153	GLY	0	0.142	0.078	27.471	-0.157	-0.157	0.000	0.000	0.000	0.000
122	A	154	THR	0	-0.075	-0.047	28.355	0.324	0.324	0.000	0.000	0.000	0.000
123	A	155	VAL	0	-0.010	-0.010	29.435	-0.257	-0.257	0.000	0.000	0.000	0.000
124	A	156	THR	0	-0.007	-0.008	31.612	0.247	0.247	0.000	0.000	0.000	0.000
125	A	157	GLN	0	-0.021	0.002	31.571	-0.166	-0.166	0.000	0.000	0.000	0.000
126	A	158	GLY	0	0.052	0.019	34.824	0.238	0.238	0.000	0.000	0.000	0.000
127	A	159	THR	0	-0.147	-0.092	37.497	-0.057	-0.057	0.000	0.000	0.000	0.000
128	A	160	ASP	-1	-0.871	-0.918	39.727	-7.172	-7.172	0.000	0.000	0.000	0.000
129	A	161	PRO	0	-0.057	-0.033	41.890	0.140	0.140	0.000	0.000	0.000	0.000
130	A	162	VAL	0	0.036	0.001	36.015	-0.126	-0.126	0.000	0.000	0.000	0.000
131	A	163	LYS	1	0.806	0.903	38.195	7.399	7.399	0.000	0.000	0.000	0.000
132	A	164	THR	0	0.015	0.007	33.994	-0.161	-0.161	0.000	0.000	0.000	0.000
133	A	165	TYR	0	-0.038	-0.004	35.197	0.196	0.196	0.000	0.000	0.000	0.000
134	A	166	TYR	0	-0.002	-0.018	33.283	-0.428	-0.428	0.000	0.000	0.000	0.000
135	A	167	GLN	0	0.030	0.022	29.152	0.025	0.025	0.000	0.000	0.000	0.000
136	A	168	TYR	0	-0.040	-0.029	31.773	-0.238	-0.238	0.000	0.000	0.000	0.000
137	A	169	THR	0	0.000	-0.015	28.343	0.345	0.345	0.000	0.000	0.000	0.000
138	A	170	PRO	0	-0.027	-0.001	31.565	-0.012	-0.012	0.000	0.000	0.000	0.000
139	A	171	VAL	0	-0.021	-0.015	30.102	-0.286	-0.286	0.000	0.000	0.000	0.000
140	A	172	SER	0	0.018	0.007	27.039	0.217	0.217	0.000	0.000	0.000	0.000
141	A	173	SER	0	-0.017	-0.010	26.763	0.007	0.007	0.000	0.000	0.000	0.000
142	A	174	LYS	1	0.845	0.885	28.701	9.346	9.346	0.000	0.000	0.000	0.000
143	A	175	ALA	0	0.030	0.019	28.187	0.290	0.290	0.000	0.000	0.000	0.000
144	A	176	MET	0	-0.004	0.016	29.756	0.156	0.156	0.000	0.000	0.000	0.000
145	A	177	TYR	0	0.033	0.001	31.379	0.383	0.383	0.000	0.000	0.000	0.000
146	A	178	ASP	-1	-0.800	-0.880	33.385	-8.721	-8.721	0.000	0.000	0.000	0.000
147	A	179	ALA	0	-0.061	-0.029	33.352	0.255	0.255	0.000	0.000	0.000	0.000
148	A	180	TYR	0	0.029	0.009	35.302	0.282	0.282	0.000	0.000	0.000	0.000
149	A	181	TRP	0	-0.001	0.003	36.307	0.208	0.208	0.000	0.000	0.000	0.000
150	A	182	ASN	0	-0.114	-0.040	38.305	0.074	0.074	0.000	0.000	0.000	0.000
151	A	183	GLY	0	0.028	0.002	40.253	0.097	0.097	0.000	0.000	0.000	0.000
152	A	184	LYS	1	0.873	0.942	34.509	9.103	9.103	0.000	0.000	0.000	0.000
153	A	185	PHE	0	0.055	0.035	32.874	-0.083	-0.083	0.000	0.000	0.000	0.000
154	A	186	ARG	1	0.911	0.958	38.953	7.475	7.475	0.000	0.000	0.000	0.000
155	A	187	ASP	-1	-0.832	-0.917	39.470	-8.002	-8.002	0.000	0.000	0.000	0.000
156	A	188	VAL	0	0.020	0.008	37.409	0.075	0.075	0.000	0.000	0.000	0.000
157	A	189	ALA	0	-0.009	0.008	39.218	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	190	PHE	0	-0.053	-0.026	40.919	0.050	0.050	0.000	0.000	0.000	0.000
159	A	191	HIS	0	-0.022	0.006	43.054	0.284	0.284	0.000	0.000	0.000	0.000
160	A	192	SER	0	-0.030	-0.015	45.448	0.007	0.007	0.000	0.000	0.000	0.000
161	A	193	GLY	0	0.037	0.017	47.824	0.040	0.040	0.000	0.000	0.000	0.000
162	A	194	PHE	0	-0.041	-0.024	46.312	-0.093	-0.093	0.000	0.000	0.000	0.000
163	A	195	ASN	0	-0.003	-0.008	43.680	0.077	0.077	0.000	0.000	0.000	0.000
164	A	196	GLU	-1	-0.883	-0.955	41.161	-7.454	-7.454	0.000	0.000	0.000	0.000
165	A	197	ASP	-1	-0.925	-0.951	38.399	-8.375	-8.375	0.000	0.000	0.000	0.000
166	A	198	PRO	0	-0.099	-0.043	34.482	0.110	0.110	0.000	0.000	0.000	0.000
167	A	199	LEU	0	0.041	0.028	37.398	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	200	VAL	0	0.005	0.000	33.203	-0.237	-0.237	0.000	0.000	0.000	0.000
169	A	201	ALA	0	-0.039	-0.012	34.251	0.213	0.213	0.000	0.000	0.000	0.000
170	A	202	GLU	-1	-0.885	-0.937	35.015	-8.687	-8.687	0.000	0.000	0.000	0.000
171	A	203	TYR	0	-0.059	-0.021	32.282	-0.250	-0.250	0.000	0.000	0.000	0.000
172	A	204	GLN	0	0.069	0.004	29.825	-0.435	-0.435	0.000	0.000	0.000	0.000
173	A	205	GLY	0	0.049	0.035	28.943	-0.473	-0.473	0.000	0.000	0.000	0.000
174	A	206	GLN	0	-0.075	-0.034	28.038	0.321	0.321	0.000	0.000	0.000	0.000
175	A	207	LEU	0	0.021	0.017	27.786	-0.382	-0.382	0.000	0.000	0.000	0.000
176	A	208	SER	0	-0.036	-0.024	23.805	-0.021	-0.021	0.000	0.000	0.000	0.000
177	A	209	TYR	0	-0.011	-0.018	24.123	0.461	0.461	0.000	0.000	0.000	0.000
178	A	210	LEU	0	0.002	0.029	18.541	-0.398	-0.398	0.000	0.000	0.000	0.000
179	A	211	PRO	0	0.013	0.018	16.792	0.631	0.631	0.000	0.000	0.000	0.000
180	A	212	GLN	0	-0.028	-0.001	18.142	-0.273	-0.273	0.000	0.000	0.000	0.000
181	A	213	PRO	0	0.024	0.010	15.650	0.396	0.396	0.000	0.000	0.000	0.000
182	A	214	PRO	0	-0.004	-0.007	14.265	-0.790	-0.790	0.000	0.000	0.000	0.000
183	A	215	VAL	0	-0.003	-0.016	8.328	-0.190	-0.190	0.000	0.000	0.000	0.000
184	A	216	ASN	0	-0.034	-0.003	9.426	-0.357	-0.357	0.000	0.000	0.000	0.000
185	A	217	ALA	0	-0.014	0.012	10.716	1.539	1.539	0.000	0.000	0.000	0.000
186	A	218	PRO	0	-0.015	-0.007	13.183	-0.669	-0.669	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:LYS)