FMO DATABASE

FMODB ID: 724NK

Calculation Name: 2CDG-A-Xray372

Preferred Name: T-cell receptor

Target Type: PROTEIN COMPLEX

Ligand Name:

ligand 3-letter code:

PDB ID: 2CDG

Chain ID: A

ChEMBL ID: CHEMBL3580506

UniProt ID: P01848

Base Structure: X-ray

Registration Date: 2023-06-26

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	182
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1715606.600032
FMO2-HF: Nuclear repulsion	1642248.336177
FMO2-HF: Total energy	-73358.263855
FMO2-MP2: Total energy	-73568.632937

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:GLN)

Summations of interaction energy for fragment #1(A:10:GLN)

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.
-21.165	-14.514	4.136	-4.033	-6.755	0.006

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : -0.027

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	LEU	0	0.003	-0.002	3.833	-2.014	-0.797	-0.003	-0.544	-0.671	0.001
4	A	13	SER	0	0.037	0.020	6.486	0.707	0.707	0.000	0.000	0.000	0.000
5	A	14	ILE	0	-0.043	-0.015	9.655	-0.055	-0.055	0.000	0.000	0.000	0.000
6	A	15	GLN	0	0.037	-0.001	12.727	0.046	0.046	0.000	0.000	0.000	0.000
7	A	16	GLU	-1	-0.885	-0.973	16.538	-0.776	-0.776	0.000	0.000	0.000	0.000
8	A	17	GLY	0	-0.026	-0.013	18.573	0.070	0.070	0.000	0.000	0.000	0.000
9	A	18	GLU	-1	-0.855	-0.913	15.120	-1.193	-1.193	0.000	0.000	0.000	0.000
10	A	19	ASN	0	-0.026	-0.026	15.430	0.017	0.017	0.000	0.000	0.000	0.000
11	A	20	ALA	0	0.026	0.018	10.933	-0.156	-0.156	0.000	0.000	0.000	0.000
12	A	21	THR	0	0.007	0.005	10.489	0.208	0.208	0.000	0.000	0.000	0.000
13	A	22	MET	0	0.006	0.023	6.608	-0.698	-0.698	0.000	0.000	0.000	0.000
14	A	23	ASN	0	0.015	0.020	6.978	0.893	0.893	0.000	0.000	0.000	0.000
15	A	24	CYS	0	-0.028	-0.008	6.759	-0.217	-0.217	0.000	0.000	0.000	0.000
16	A	25	SER	0	-0.021	0.004	8.342	0.286	0.286	0.000	0.000	0.000	0.000
17	A	26	TYR	0	0.032	0.010	9.787	0.155	0.155	0.000	0.000	0.000	0.000
18	A	27	LYS	1	1.004	0.993	12.535	-0.896	-0.896	0.000	0.000	0.000	0.000
19	A	28	THR	0	0.039	0.020	15.355	-0.034	-0.034	0.000	0.000	0.000	0.000
20	A	29	SER	0	0.006	0.006	18.052	-0.026	-0.026	0.000	0.000	0.000	0.000
21	A	30	ILE	0	0.007	0.014	17.202	0.017	0.017	0.000	0.000	0.000	0.000
22	A	31	ASN	0	0.008	-0.011	20.409	0.028	0.028	0.000	0.000	0.000	0.000
23	A	32	ASN	0	-0.041	-0.031	20.126	-0.026	-0.026	0.000	0.000	0.000	0.000
24	A	33	LEU	0	0.030	0.033	13.162	0.040	0.040	0.000	0.000	0.000	0.000
25	A	34	GLN	0	0.010	0.005	15.366	-0.034	-0.034	0.000	0.000	0.000	0.000
26	A	35	TRP	0	0.018	0.012	7.557	-0.101	-0.101	0.000	0.000	0.000	0.000
27	A	36	TYR	0	-0.007	-0.025	11.855	0.185	0.185	0.000	0.000	0.000	0.000
28	A	37	ARG	1	0.878	0.937	11.218	0.725	0.725	0.000	0.000	0.000	0.000
29	A	38	GLN	0	-0.037	-0.027	11.012	0.184	0.184	0.000	0.000	0.000	0.000
30	A	39	ASN	0	0.041	0.019	12.492	-0.232	-0.232	0.000	0.000	0.000	0.000
31	A	40	SER	0	0.055	0.017	14.751	0.078	0.078	0.000	0.000	0.000	0.000
32	A	41	GLY	0	0.016	0.015	12.973	0.127	0.127	0.000	0.000	0.000	0.000
33	A	42	ARG	1	0.928	0.960	13.921	0.201	0.201	0.000	0.000	0.000	0.000
34	A	43	GLY	0	0.048	0.035	15.935	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	44	LEU	0	-0.009	-0.012	12.163	-0.100	-0.100	0.000	0.000	0.000	0.000
36	A	45	VAL	0	-0.018	-0.006	15.630	0.087	0.087	0.000	0.000	0.000	0.000
37	A	46	HIS	0	-0.022	-0.018	16.007	-0.124	-0.124	0.000	0.000	0.000	0.000
38	A	47	LEU	0	-0.040	0.000	13.197	0.007	0.007	0.000	0.000	0.000	0.000
39	A	48	ILE	0	0.019	0.006	16.025	0.058	0.058	0.000	0.000	0.000	0.000
40	A	49	LEU	0	0.012	0.010	17.478	-0.015	-0.015	0.000	0.000	0.000	0.000
41	A	50	ILE	0	-0.031	-0.004	17.637	0.028	0.028	0.000	0.000	0.000	0.000
42	A	51	ARG	1	0.854	0.909	20.321	0.316	0.316	0.000	0.000	0.000	0.000
43	A	52	SER	0	0.059	0.028	22.246	-0.027	-0.027	0.000	0.000	0.000	0.000
44	A	53	ASN	0	0.003	0.013	23.248	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	54	GLU	-1	-0.810	-0.894	23.215	-0.389	-0.389	0.000	0.000	0.000	0.000
46	A	55	ARG	1	0.980	1.001	22.225	0.384	0.384	0.000	0.000	0.000	0.000
47	A	56	GLU	-1	-0.823	-0.905	20.718	-0.679	-0.679	0.000	0.000	0.000	0.000
48	A	57	LYS	1	0.812	0.895	20.696	0.517	0.517	0.000	0.000	0.000	0.000
49	A	58	HIS	0	0.051	0.014	20.674	-0.081	-0.081	0.000	0.000	0.000	0.000
50	A	59	SER	0	0.014	0.015	20.635	0.073	0.073	0.000	0.000	0.000	0.000
51	A	60	GLY	0	0.001	0.003	21.666	-0.037	-0.037	0.000	0.000	0.000	0.000
52	A	61	ARG	1	0.794	0.869	18.638	0.924	0.924	0.000	0.000	0.000	0.000
53	A	62	LEU	0	-0.002	0.014	16.024	-0.099	-0.099	0.000	0.000	0.000	0.000
54	A	63	ARG	1	0.866	0.905	17.154	0.805	0.805	0.000	0.000	0.000	0.000
55	A	64	VAL	0	-0.021	0.001	14.802	-0.119	-0.119	0.000	0.000	0.000	0.000
56	A	65	THR	0	0.010	0.005	15.884	0.104	0.104	0.000	0.000	0.000	0.000
57	A	66	LEU	0	0.008	0.001	15.870	-0.085	-0.085	0.000	0.000	0.000	0.000
58	A	67	ASP	-1	-0.767	-0.889	17.424	-0.342	-0.342	0.000	0.000	0.000	0.000
59	A	68	THR	0	-0.011	-0.018	18.188	0.010	0.010	0.000	0.000	0.000	0.000
60	A	69	SER	0	-0.038	-0.014	20.493	0.050	0.050	0.000	0.000	0.000	0.000
61	A	70	LYS	1	0.936	0.969	16.909	0.392	0.392	0.000	0.000	0.000	0.000
62	A	71	LYS	1	0.829	0.934	15.809	-0.042	-0.042	0.000	0.000	0.000	0.000
63	A	72	SER	0	-0.005	-0.006	12.843	0.048	0.048	0.000	0.000	0.000	0.000
64	A	73	SER	0	-0.059	-0.050	12.097	0.006	0.006	0.000	0.000	0.000	0.000
65	A	74	SER	0	0.023	-0.010	11.368	-0.203	-0.203	0.000	0.000	0.000	0.000
66	A	75	LEU	0	-0.023	-0.006	11.255	0.280	0.280	0.000	0.000	0.000	0.000
67	A	76	LEU	0	-0.002	-0.009	12.169	-0.262	-0.262	0.000	0.000	0.000	0.000
68	A	77	ILE	0	-0.003	0.004	12.877	0.170	0.170	0.000	0.000	0.000	0.000
69	A	78	THR	0	-0.010	-0.015	15.831	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	79	ALA	0	0.018	0.007	18.905	0.040	0.040	0.000	0.000	0.000	0.000
71	A	80	SER	0	-0.047	-0.026	16.082	0.008	0.008	0.000	0.000	0.000	0.000
72	A	81	ARG	1	0.961	0.975	18.297	0.713	0.713	0.000	0.000	0.000	0.000
73	A	82	ALA	0	0.100	0.050	17.525	-0.113	-0.113	0.000	0.000	0.000	0.000
74	A	83	ALA	0	-0.027	-0.017	17.221	-0.053	-0.053	0.000	0.000	0.000	0.000
75	A	84	ASP	-1	-0.767	-0.845	14.843	-1.073	-1.073	0.000	0.000	0.000	0.000
76	A	85	THR	0	0.016	0.035	12.534	-0.288	-0.288	0.000	0.000	0.000	0.000
77	A	86	ALA	0	-0.041	-0.016	11.341	0.262	0.262	0.000	0.000	0.000	0.000
78	A	87	SER	0	-0.008	0.015	7.116	-0.867	-0.867	0.000	0.000	0.000	0.000
79	A	88	TYR	0	-0.010	-0.026	6.910	0.748	0.748	0.000	0.000	0.000	0.000
80	A	89	PHE	0	-0.006	-0.002	6.365	-1.121	-1.121	0.000	0.000	0.000	0.000
81	A	91	ALA	0	0.044	0.009	9.699	0.205	0.205	0.000	0.000	0.000	0.000
82	A	92	PRO	0	-0.003	0.011	12.251	0.005	0.005	0.000	0.000	0.000	0.000
83	A	93	PHE	0	0.041	0.013	15.249	0.061	0.061	0.000	0.000	0.000	0.000
84	A	94	ASP	-1	-0.905	-0.952	18.869	0.027	0.027	0.000	0.000	0.000	0.000
85	A	95	ARG	1	0.917	0.956	21.392	0.104	0.104	0.000	0.000	0.000	0.000
86	A	96	GLY	0	0.031	0.026	24.746	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	97	SER	0	-0.093	-0.053	28.280	0.006	0.006	0.000	0.000	0.000	0.000
88	A	98	THR	0	0.034	0.023	29.790	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	99	LEU	0	-0.010	0.000	24.072	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	100	GLY	0	0.063	-0.012	23.669	-0.018	-0.018	0.000	0.000	0.000	0.000
91	A	101	ARG	1	0.910	0.971	19.185	-0.145	-0.145	0.000	0.000	0.000	0.000
92	A	102	LEU	0	0.017	0.024	15.917	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	103	TYR	0	-0.036	-0.014	13.834	0.078	0.078	0.000	0.000	0.000	0.000
94	A	104	PHE	0	0.022	-0.003	10.405	-0.139	-0.139	0.000	0.000	0.000	0.000
95	A	105	GLY	0	-0.020	-0.008	7.328	0.293	0.293	0.000	0.000	0.000	0.000
96	A	106	ARG	1	0.919	0.957	2.524	-12.573	-9.816	1.894	-1.793	-2.858	0.023
97	A	107	GLY	0	0.027	0.021	3.781	0.884	1.168	0.002	-0.100	-0.186	0.000
98	A	108	THR	0	-0.044	-0.031	2.628	-8.486	-6.419	2.235	-1.564	-2.738	-0.018
99	A	109	GLN	0	0.010	0.003	3.543	2.296	2.622	0.008	-0.032	-0.302	0.000
100	A	110	LEU	0	0.026	0.019	5.937	-0.944	-0.944	0.000	0.000	0.000	0.000
101	A	111	THR	0	-0.017	-0.018	8.747	0.499	0.499	0.000	0.000	0.000	0.000
102	A	112	VAL	0	-0.019	-0.002	11.530	-0.152	-0.152	0.000	0.000	0.000	0.000
103	A	113	TRP	0	0.017	0.002	12.326	0.223	0.223	0.000	0.000	0.000	0.000
104	A	114	PRO	0	0.024	0.007	17.022	-0.024	-0.024	0.000	0.000	0.000	0.000
105	A	115	ASP	-1	-0.849	-0.906	20.168	-0.665	-0.665	0.000	0.000	0.000	0.000
106	A	116	ILE	0	-0.078	-0.025	22.193	0.032	0.032	0.000	0.000	0.000	0.000
107	A	117	GLN	0	0.027	0.023	24.654	-0.014	-0.014	0.000	0.000	0.000	0.000
108	A	118	ASN	0	-0.053	-0.045	28.208	0.006	0.006	0.000	0.000	0.000	0.000
109	A	119	PRO	0	-0.034	-0.014	25.582	0.011	0.011	0.000	0.000	0.000	0.000
110	A	120	ASP	-1	-0.924	-0.954	27.612	-0.172	-0.172	0.000	0.000	0.000	0.000
111	A	121	PRO	0	-0.049	-0.013	25.490	0.009	0.009	0.000	0.000	0.000	0.000
112	A	122	ALA	0	0.033	0.023	27.337	0.019	0.019	0.000	0.000	0.000	0.000
113	A	123	VAL	0	-0.004	-0.013	26.572	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	124	TYR	0	-0.012	-0.001	29.111	0.016	0.016	0.000	0.000	0.000	0.000
115	A	125	GLN	0	-0.006	-0.013	30.649	0.000	0.000	0.000	0.000	0.000	0.000
116	A	126	LEU	0	-0.024	-0.005	30.922	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	127	ARG	1	0.981	0.965	34.217	0.030	0.030	0.000	0.000	0.000	0.000
118	A	128	ASP	-1	-0.810	-0.871	36.615	0.012	0.012	0.000	0.000	0.000	0.000
119	A	129	SER	0	0.020	0.010	37.509	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	130	LYS	1	0.885	0.950	39.529	-0.032	-0.032	0.000	0.000	0.000	0.000
121	A	131	SER	0	0.054	0.011	41.009	0.001	0.001	0.000	0.000	0.000	0.000
122	A	132	SER	0	-0.135	-0.082	38.712	0.009	0.009	0.000	0.000	0.000	0.000
123	A	133	ASP	-1	-0.815	-0.905	39.588	0.028	0.028	0.000	0.000	0.000	0.000
124	A	134	LYS	1	0.801	0.907	34.343	-0.041	-0.041	0.000	0.000	0.000	0.000
125	A	135	SER	0	-0.032	-0.018	33.859	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	136	VAL	0	0.002	0.005	28.726	0.013	0.013	0.000	0.000	0.000	0.000
127	A	137	CYS	0	-0.026	-0.018	27.216	0.003	0.003	0.000	0.000	0.000	0.000
128	A	138	LEU	0	-0.001	-0.010	25.910	0.003	0.003	0.000	0.000	0.000	0.000
129	A	139	PHE	0	0.011	0.032	20.869	0.000	0.000	0.000	0.000	0.000	0.000
130	A	140	THR	0	0.003	-0.063	24.196	-0.017	-0.017	0.000	0.000	0.000	0.000
131	A	141	ASP	-1	-0.804	-0.873	25.547	-0.227	-0.227	0.000	0.000	0.000	0.000
132	A	142	PHE	0	0.006	0.011	18.835	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	143	ASP	-1	-0.813	-0.901	20.805	-0.453	-0.453	0.000	0.000	0.000	0.000
134	A	144	SER	0	-0.011	-0.039	17.808	0.022	0.022	0.000	0.000	0.000	0.000
135	A	145	GLN	0	-0.086	-0.030	16.407	-0.078	-0.078	0.000	0.000	0.000	0.000
136	A	146	THR	0	0.016	0.016	17.479	0.063	0.063	0.000	0.000	0.000	0.000
137	A	147	ASN	0	-0.062	-0.034	14.130	-0.111	-0.111	0.000	0.000	0.000	0.000
138	A	148	VAL	0	0.030	0.009	15.529	0.051	0.051	0.000	0.000	0.000	0.000
139	A	149	SER	0	-0.016	0.006	15.411	0.017	0.017	0.000	0.000	0.000	0.000
140	A	150	GLN	0	0.024	0.013	12.302	-0.048	-0.048	0.000	0.000	0.000	0.000
141	A	151	SER	0	0.020	0.013	16.849	-0.021	-0.021	0.000	0.000	0.000	0.000
142	A	152	LYS	1	0.929	0.956	19.722	-0.191	-0.191	0.000	0.000	0.000	0.000
143	A	153	ASP	-1	-0.804	-0.935	21.319	0.168	0.168	0.000	0.000	0.000	0.000
144	A	154	SER	0	-0.011	0.007	23.303	0.000	0.000	0.000	0.000	0.000	0.000
145	A	155	ASP	-1	-0.820	-0.884	24.314	0.190	0.190	0.000	0.000	0.000	0.000
146	A	156	VAL	0	-0.095	-0.026	23.996	-0.027	-0.027	0.000	0.000	0.000	0.000
147	A	157	TYR	0	-0.032	0.000	22.193	0.039	0.039	0.000	0.000	0.000	0.000
148	A	158	ILE	0	-0.020	-0.023	19.442	-0.035	-0.035	0.000	0.000	0.000	0.000
149	A	159	THR	0	-0.054	-0.017	18.717	0.044	0.044	0.000	0.000	0.000	0.000
150	A	160	ASP	-1	-0.890	-0.938	13.520	0.017	0.017	0.000	0.000	0.000	0.000
151	A	161	LYS	1	0.894	0.962	15.047	0.712	0.712	0.000	0.000	0.000	0.000
152	A	162	CYS	0	-0.050	-0.032	17.157	-0.035	-0.035	0.000	0.000	0.000	0.000
153	A	163	VAL	0	0.023	0.018	19.024	0.014	0.014	0.000	0.000	0.000	0.000
154	A	164	LEU	0	-0.008	0.012	21.273	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	165	ASP	-1	-0.794	-0.902	24.665	-0.392	-0.392	0.000	0.000	0.000	0.000
156	A	166	MET	0	0.012	0.013	26.859	0.024	0.024	0.000	0.000	0.000	0.000
157	A	167	ARG	1	0.845	0.893	28.348	0.346	0.346	0.000	0.000	0.000	0.000
158	A	168	SER	0	-0.054	-0.027	31.552	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	169	MET	0	-0.016	-0.018	33.942	0.011	0.011	0.000	0.000	0.000	0.000
160	A	170	ASP	-1	-0.916	-0.928	31.795	-0.331	-0.331	0.000	0.000	0.000	0.000
161	A	171	PHE	0	0.020	0.010	29.876	-0.010	-0.010	0.000	0.000	0.000	0.000
162	A	172	LYS	1	0.826	0.902	23.651	0.461	0.461	0.000	0.000	0.000	0.000
163	A	173	SER	0	-0.011	-0.007	25.085	0.004	0.004	0.000	0.000	0.000	0.000
164	A	174	ASN	0	-0.030	-0.015	20.158	-0.045	-0.045	0.000	0.000	0.000	0.000
165	A	175	SER	0	0.001	0.003	21.591	0.043	0.043	0.000	0.000	0.000	0.000
166	A	176	ALA	0	0.009	0.001	19.768	-0.026	-0.026	0.000	0.000	0.000	0.000
167	A	177	VAL	0	-0.002	-0.002	21.649	0.011	0.011	0.000	0.000	0.000	0.000
168	A	178	ALA	0	0.016	0.013	22.674	0.021	0.021	0.000	0.000	0.000	0.000
169	A	179	TRP	0	-0.019	-0.009	23.053	-0.017	-0.017	0.000	0.000	0.000	0.000
170	A	180	SER	0	0.007	-0.023	26.612	0.019	0.019	0.000	0.000	0.000	0.000
171	A	181	ASN	0	-0.042	-0.032	29.155	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	182	LYS	1	0.804	0.903	29.686	-0.152	-0.152	0.000	0.000	0.000	0.000
173	A	183	SER	0	0.024	0.003	33.579	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	184	ASP	-1	-0.916	-0.956	36.438	0.049	0.049	0.000	0.000	0.000	0.000
175	A	185	PHE	0	-0.043	-0.022	27.646	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	186	ALA	0	0.048	0.026	33.564	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	188	ALA	0	-0.041	-0.018	29.565	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	189	ASN	0	0.019	-0.002	28.615	-0.011	-0.011	0.000	0.000	0.000	0.000
179	A	190	ALA	0	0.023	0.029	25.818	0.004	0.004	0.000	0.000	0.000	0.000
180	A	191	PHE	0	0.023	-0.009	21.288	-0.017	-0.017	0.000	0.000	0.000	0.000
181	A	192	ASN	0	-0.056	-0.010	21.984	-0.033	-0.033	0.000	0.000	0.000	0.000
182	A	193	ASN	0	-0.026	-0.012	19.013	0.023	0.023	0.000	0.000	0.000	0.000

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