FMO DATABASE

FMODB ID: MVZ8Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1714713.119291
FMO2-HF: Nuclear repulsion	1641355.919581
FMO2-HF: Total energy	-73357.19971
FMO2-MP2: Total energy	-73567.606414

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.
-19.616	-14.591	6.855	-4.769	-7.111	-0.016

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 : -0.028 / q_NPA : -0.031

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	-0.002	-0.006	3.833	-1.645	-0.463	0.000	-0.497	-0.684	0.002
4	A	13	SER	0	0.031	0.016	6.486	0.501	0.501	0.000	0.000	0.000	0.000
5	A	14	ILE	0	-0.044	-0.010	9.731	-0.022	-0.022	0.000	0.000	0.000	0.000
6	A	15	GLN	0	0.059	0.033	12.754	0.039	0.039	0.000	0.000	0.000	0.000
7	A	16	GLU	-1	-0.890	-0.978	16.583	-0.777	-0.777	0.000	0.000	0.000	0.000
8	A	17	GLY	0	-0.024	-0.012	18.591	0.072	0.072	0.000	0.000	0.000	0.000
9	A	18	GLU	-1	-0.874	-0.931	15.218	-0.994	-0.994	0.000	0.000	0.000	0.000
10	A	19	ASN	0	0.000	-0.006	15.434	-0.025	-0.025	0.000	0.000	0.000	0.000
11	A	20	ALA	0	0.024	0.013	10.879	-0.121	-0.121	0.000	0.000	0.000	0.000
12	A	21	THR	0	-0.009	-0.005	10.420	0.229	0.229	0.000	0.000	0.000	0.000
13	A	22	MET	0	0.005	0.022	6.725	-0.673	-0.673	0.000	0.000	0.000	0.000
14	A	23	ASN	0	0.001	0.007	7.007	0.891	0.891	0.000	0.000	0.000	0.000
15	A	24	CYS	0	-0.034	-0.019	7.181	-0.102	-0.102	0.000	0.000	0.000	0.000
16	A	25	SER	0	0.013	0.018	8.966	0.307	0.307	0.000	0.000	0.000	0.000
17	A	26	TYR	0	0.014	0.004	10.290	0.041	0.041	0.000	0.000	0.000	0.000
18	A	27	LYS	1	0.993	0.987	13.013	-0.414	-0.414	0.000	0.000	0.000	0.000
19	A	28	THR	0	0.016	0.004	15.732	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	29	SER	0	-0.001	0.003	18.458	-0.043	-0.043	0.000	0.000	0.000	0.000
21	A	30	ILE	0	0.011	0.020	17.672	0.019	0.019	0.000	0.000	0.000	0.000
22	A	31	ASN	0	0.006	-0.010	20.884	0.058	0.058	0.000	0.000	0.000	0.000
23	A	32	ASN	0	-0.057	-0.042	20.308	-0.030	-0.030	0.000	0.000	0.000	0.000
24	A	33	LEU	0	0.035	0.033	13.282	0.012	0.012	0.000	0.000	0.000	0.000
25	A	34	GLN	0	0.006	0.004	15.670	-0.024	-0.024	0.000	0.000	0.000	0.000
26	A	35	TRP	0	0.029	0.016	7.826	-0.206	-0.206	0.000	0.000	0.000	0.000
27	A	36	TYR	0	-0.013	-0.016	11.752	0.249	0.249	0.000	0.000	0.000	0.000
28	A	37	ARG	1	0.893	0.942	11.091	0.886	0.886	0.000	0.000	0.000	0.000
29	A	38	GLN	0	-0.006	-0.008	10.708	0.128	0.128	0.000	0.000	0.000	0.000
30	A	39	ASN	0	0.056	0.029	12.147	-0.261	-0.261	0.000	0.000	0.000	0.000
31	A	40	SER	0	0.042	0.012	14.526	0.079	0.079	0.000	0.000	0.000	0.000
32	A	41	GLY	0	0.030	0.017	12.435	0.161	0.161	0.000	0.000	0.000	0.000
33	A	42	ARG	1	0.916	0.959	13.421	0.435	0.435	0.000	0.000	0.000	0.000
34	A	43	GLY	0	0.021	0.018	15.450	-0.046	-0.046	0.000	0.000	0.000	0.000
35	A	44	LEU	0	-0.002	-0.012	12.264	-0.110	-0.110	0.000	0.000	0.000	0.000
36	A	45	VAL	0	-0.012	0.000	15.346	0.133	0.133	0.000	0.000	0.000	0.000
37	A	46	HIS	0	-0.041	-0.025	15.813	-0.108	-0.108	0.000	0.000	0.000	0.000
38	A	47	LEU	0	-0.027	0.001	13.236	0.036	0.036	0.000	0.000	0.000	0.000
39	A	48	ILE	0	0.025	0.009	16.181	0.101	0.101	0.000	0.000	0.000	0.000
40	A	49	LEU	0	-0.008	-0.009	17.513	-0.046	-0.046	0.000	0.000	0.000	0.000
41	A	50	ILE	0	-0.048	-0.011	17.851	0.044	0.044	0.000	0.000	0.000	0.000
42	A	51	ARG	1	0.882	0.918	20.571	0.410	0.410	0.000	0.000	0.000	0.000
43	A	52	SER	0	0.042	0.025	22.556	-0.026	-0.026	0.000	0.000	0.000	0.000
44	A	53	ASN	0	0.002	0.013	23.724	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	54	GLU	-1	-0.900	-0.952	23.489	-0.509	-0.509	0.000	0.000	0.000	0.000
46	A	55	ARG	1	1.014	1.015	22.585	0.428	0.428	0.000	0.000	0.000	0.000
47	A	56	GLU	-1	-0.918	-0.971	20.838	-0.693	-0.693	0.000	0.000	0.000	0.000
48	A	57	LYS	1	0.930	0.970	21.173	0.670	0.670	0.000	0.000	0.000	0.000
49	A	58	HIS	0	0.016	-0.002	20.974	-0.081	-0.081	0.000	0.000	0.000	0.000
50	A	59	SER	0	-0.009	-0.010	20.812	0.060	0.060	0.000	0.000	0.000	0.000
51	A	60	GLY	0	0.006	0.016	21.831	-0.044	-0.044	0.000	0.000	0.000	0.000
52	A	61	ARG	1	0.818	0.893	18.281	0.993	0.993	0.000	0.000	0.000	0.000
53	A	62	LEU	0	-0.003	0.016	16.225	-0.098	-0.098	0.000	0.000	0.000	0.000
54	A	63	ARG	1	0.950	0.976	17.482	0.858	0.858	0.000	0.000	0.000	0.000
55	A	64	VAL	0	-0.023	0.003	15.152	-0.123	-0.123	0.000	0.000	0.000	0.000
56	A	65	THR	0	0.027	0.013	15.606	0.145	0.145	0.000	0.000	0.000	0.000
57	A	66	LEU	0	0.018	0.004	16.233	-0.126	-0.126	0.000	0.000	0.000	0.000
58	A	67	ASP	-1	-0.806	-0.907	17.456	-0.464	-0.464	0.000	0.000	0.000	0.000
59	A	68	THR	0	-0.033	-0.027	18.818	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	69	SER	0	-0.042	-0.021	21.138	0.062	0.062	0.000	0.000	0.000	0.000
61	A	70	LYS	1	0.987	0.992	16.888	0.391	0.391	0.000	0.000	0.000	0.000
62	A	71	LYS	1	0.856	0.958	16.148	0.135	0.135	0.000	0.000	0.000	0.000
63	A	72	SER	0	-0.016	-0.002	12.740	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	73	SER	0	-0.042	-0.042	12.545	0.004	0.004	0.000	0.000	0.000	0.000
65	A	74	SER	0	0.007	-0.004	11.611	-0.233	-0.233	0.000	0.000	0.000	0.000
66	A	75	LEU	0	0.005	0.006	11.637	0.260	0.260	0.000	0.000	0.000	0.000
67	A	76	LEU	0	0.005	-0.007	12.278	-0.234	-0.234	0.000	0.000	0.000	0.000
68	A	77	ILE	0	-0.007	0.002	13.072	0.150	0.150	0.000	0.000	0.000	0.000
69	A	78	THR	0	-0.006	-0.017	15.991	0.017	0.017	0.000	0.000	0.000	0.000
70	A	79	ALA	0	0.008	0.008	18.911	0.028	0.028	0.000	0.000	0.000	0.000
71	A	80	SER	0	-0.050	-0.033	16.117	-0.017	-0.017	0.000	0.000	0.000	0.000
72	A	81	ARG	1	0.946	0.973	17.897	0.759	0.759	0.000	0.000	0.000	0.000
73	A	82	ALA	0	0.119	0.062	17.113	-0.123	-0.123	0.000	0.000	0.000	0.000
74	A	83	ALA	0	-0.034	-0.021	16.871	-0.068	-0.068	0.000	0.000	0.000	0.000
75	A	84	ASP	-1	-0.784	-0.876	14.551	-1.211	-1.211	0.000	0.000	0.000	0.000
76	A	85	THR	0	0.006	0.024	12.162	-0.315	-0.315	0.000	0.000	0.000	0.000
77	A	86	ALA	0	-0.046	-0.023	10.975	0.248	0.248	0.000	0.000	0.000	0.000
78	A	87	SER	0	-0.013	0.016	6.783	-1.018	-1.018	0.000	0.000	0.000	0.000
79	A	88	TYR	0	0.007	-0.015	6.794	0.811	0.811	0.000	0.000	0.000	0.000
80	A	89	PHE	0	-0.011	-0.005	6.241	-1.555	-1.555	0.000	0.000	0.000	0.000
81	A	91	ALA	0	0.039	0.004	9.920	0.095	0.095	0.000	0.000	0.000	0.000
82	A	92	PRO	0	0.002	0.016	12.624	0.076	0.076	0.000	0.000	0.000	0.000
83	A	93	PHE	0	0.053	0.023	15.661	0.060	0.060	0.000	0.000	0.000	0.000
84	A	94	ASP	-1	-0.871	-0.945	19.235	-0.205	-0.205	0.000	0.000	0.000	0.000
85	A	95	ARG	1	0.902	0.943	21.745	0.258	0.258	0.000	0.000	0.000	0.000
86	A	96	GLY	0	0.036	0.028	25.046	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	97	SER	0	-0.090	-0.052	28.574	0.016	0.016	0.000	0.000	0.000	0.000
88	A	98	THR	0	0.032	0.025	30.075	-0.017	-0.017	0.000	0.000	0.000	0.000
89	A	99	LEU	0	-0.019	0.002	24.114	-0.015	-0.015	0.000	0.000	0.000	0.000
90	A	100	GLY	0	0.061	-0.019	23.912	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	101	ARG	1	0.906	0.969	19.540	0.080	0.080	0.000	0.000	0.000	0.000
92	A	102	LEU	0	0.015	0.020	16.124	0.000	0.000	0.000	0.000	0.000	0.000
93	A	103	TYR	0	-0.036	-0.008	13.919	0.062	0.062	0.000	0.000	0.000	0.000
94	A	104	PHE	0	0.025	-0.003	10.433	-0.135	-0.135	0.000	0.000	0.000	0.000
95	A	105	GLY	0	-0.018	-0.007	7.634	0.291	0.291	0.000	0.000	0.000	0.000
96	A	106	ARG	1	0.899	0.944	2.217	-7.539	-4.541	0.957	-1.609	-2.347	0.015
97	A	107	GLY	0	0.050	0.035	4.057	0.918	1.312	0.002	-0.112	-0.284	0.000
98	A	108	THR	0	-0.032	-0.026	2.102	-14.616	-14.535	5.888	-2.516	-3.453	-0.032
99	A	109	GLN	0	0.017	0.009	3.482	3.176	3.546	0.008	-0.035	-0.343	-0.001
100	A	110	LEU	0	0.018	0.020	5.637	-0.593	-0.593	0.000	0.000	0.000	0.000
101	A	111	THR	0	-0.023	-0.020	8.362	0.545	0.545	0.000	0.000	0.000	0.000
102	A	112	VAL	0	-0.024	-0.002	11.257	-0.106	-0.106	0.000	0.000	0.000	0.000
103	A	113	TRP	0	0.009	-0.002	12.230	0.180	0.180	0.000	0.000	0.000	0.000
104	A	114	PRO	0	0.023	0.006	17.107	-0.030	-0.030	0.000	0.000	0.000	0.000
105	A	115	ASP	-1	-0.860	-0.931	20.245	-0.544	-0.544	0.000	0.000	0.000	0.000
106	A	116	ILE	0	-0.087	-0.032	22.246	0.020	0.020	0.000	0.000	0.000	0.000
107	A	117	GLN	0	0.028	0.036	24.730	-0.013	-0.013	0.000	0.000	0.000	0.000
108	A	118	ASN	0	-0.052	-0.047	28.280	0.002	0.002	0.000	0.000	0.000	0.000
109	A	119	PRO	0	-0.030	-0.009	25.747	0.008	0.008	0.000	0.000	0.000	0.000
110	A	120	ASP	-1	-0.911	-0.951	27.683	-0.116	-0.116	0.000	0.000	0.000	0.000
111	A	121	PRO	0	-0.058	-0.015	25.694	0.010	0.010	0.000	0.000	0.000	0.000
112	A	122	ALA	0	0.037	0.020	27.410	0.016	0.016	0.000	0.000	0.000	0.000
113	A	123	VAL	0	0.007	-0.007	26.637	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	124	TYR	0	-0.010	-0.002	29.190	0.010	0.010	0.000	0.000	0.000	0.000
115	A	125	GLN	0	0.034	0.016	30.735	0.003	0.003	0.000	0.000	0.000	0.000
116	A	126	LEU	0	-0.026	-0.017	31.288	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	127	ARG	1	0.952	0.957	34.309	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	128	ASP	-1	-0.852	-0.920	36.391	0.028	0.028	0.000	0.000	0.000	0.000
119	A	129	SER	0	0.029	0.015	37.417	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	130	LYS	1	0.872	0.949	39.275	-0.048	-0.048	0.000	0.000	0.000	0.000
121	A	131	SER	0	0.013	-0.007	40.739	0.005	0.005	0.000	0.000	0.000	0.000
122	A	132	SER	0	-0.093	-0.045	38.632	0.009	0.009	0.000	0.000	0.000	0.000
123	A	133	ASP	-1	-0.801	-0.901	39.674	0.057	0.057	0.000	0.000	0.000	0.000
124	A	134	LYS	1	0.852	0.938	34.263	-0.074	-0.074	0.000	0.000	0.000	0.000
125	A	135	SER	0	-0.034	-0.019	33.701	-0.015	-0.015	0.000	0.000	0.000	0.000
126	A	136	VAL	0	0.008	0.009	28.778	0.016	0.016	0.000	0.000	0.000	0.000
127	A	137	CYS	0	-0.032	-0.023	27.316	0.005	0.005	0.000	0.000	0.000	0.000
128	A	138	LEU	0	-0.006	-0.013	26.086	0.005	0.005	0.000	0.000	0.000	0.000
129	A	139	PHE	0	0.004	0.028	21.352	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	140	THR	0	-0.009	-0.063	24.285	-0.017	-0.017	0.000	0.000	0.000	0.000
131	A	141	ASP	-1	-0.834	-0.897	25.656	-0.161	-0.161	0.000	0.000	0.000	0.000
132	A	142	PHE	0	-0.022	-0.005	19.058	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	143	ASP	-1	-0.803	-0.906	20.824	-0.330	-0.330	0.000	0.000	0.000	0.000
134	A	144	SER	0	-0.014	-0.039	18.024	0.023	0.023	0.000	0.000	0.000	0.000
135	A	145	GLN	0	-0.112	-0.034	16.465	-0.043	-0.043	0.000	0.000	0.000	0.000
136	A	146	THR	0	0.023	0.027	17.536	0.064	0.064	0.000	0.000	0.000	0.000
137	A	147	ASN	0	-0.052	-0.033	14.623	-0.097	-0.097	0.000	0.000	0.000	0.000
138	A	148	VAL	0	0.033	0.017	15.586	0.025	0.025	0.000	0.000	0.000	0.000
139	A	149	SER	0	-0.030	0.000	15.482	0.052	0.052	0.000	0.000	0.000	0.000
140	A	150	GLN	0	0.032	0.017	12.162	-0.057	-0.057	0.000	0.000	0.000	0.000
141	A	151	SER	0	0.027	0.012	16.912	-0.020	-0.020	0.000	0.000	0.000	0.000
142	A	152	LYS	1	0.917	0.952	19.772	-0.380	-0.380	0.000	0.000	0.000	0.000
143	A	153	ASP	-1	-0.861	-0.958	21.359	0.265	0.265	0.000	0.000	0.000	0.000
144	A	154	SER	0	-0.015	0.000	23.358	0.001	0.001	0.000	0.000	0.000	0.000
145	A	155	ASP	-1	-0.903	-0.937	24.366	0.288	0.288	0.000	0.000	0.000	0.000
146	A	156	VAL	0	-0.076	-0.033	23.830	-0.035	-0.035	0.000	0.000	0.000	0.000
147	A	157	TYR	0	-0.033	-0.006	22.267	0.055	0.055	0.000	0.000	0.000	0.000
148	A	158	ILE	0	-0.007	-0.019	19.166	-0.045	-0.045	0.000	0.000	0.000	0.000
149	A	159	THR	0	-0.064	-0.023	18.801	0.053	0.053	0.000	0.000	0.000	0.000
150	A	160	ASP	-1	-0.878	-0.934	13.088	0.282	0.282	0.000	0.000	0.000	0.000
151	A	161	LYS	1	0.885	0.955	14.596	0.474	0.474	0.000	0.000	0.000	0.000
152	A	162	CYS	0	-0.046	-0.034	17.261	-0.053	-0.053	0.000	0.000	0.000	0.000
153	A	163	VAL	0	0.023	0.028	19.100	0.015	0.015	0.000	0.000	0.000	0.000
154	A	164	LEU	0	-0.001	0.010	21.267	-0.019	-0.019	0.000	0.000	0.000	0.000
155	A	165	ASP	-1	-0.833	-0.932	24.538	-0.375	-0.375	0.000	0.000	0.000	0.000
156	A	166	MET	0	0.009	0.015	26.665	0.020	0.020	0.000	0.000	0.000	0.000
157	A	167	ARG	1	0.842	0.900	28.082	0.339	0.339	0.000	0.000	0.000	0.000
158	A	168	SER	0	-0.057	-0.030	31.298	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	169	MET	0	-0.005	-0.012	33.721	0.012	0.012	0.000	0.000	0.000	0.000
160	A	170	ASP	-1	-0.936	-0.958	31.370	-0.311	-0.311	0.000	0.000	0.000	0.000
161	A	171	PHE	0	0.029	0.003	29.616	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	172	LYS	1	0.879	0.947	23.730	0.423	0.423	0.000	0.000	0.000	0.000
163	A	173	SER	0	0.052	0.033	25.228	0.006	0.006	0.000	0.000	0.000	0.000
164	A	174	ASN	0	-0.020	-0.008	19.954	-0.042	-0.042	0.000	0.000	0.000	0.000
165	A	175	SER	0	0.008	0.003	21.708	0.035	0.035	0.000	0.000	0.000	0.000
166	A	176	ALA	0	-0.012	-0.002	19.816	-0.018	-0.018	0.000	0.000	0.000	0.000
167	A	177	VAL	0	0.002	0.000	21.743	0.002	0.002	0.000	0.000	0.000	0.000
168	A	178	ALA	0	0.017	0.012	22.763	0.032	0.032	0.000	0.000	0.000	0.000
169	A	179	TRP	0	-0.021	-0.011	22.948	-0.025	-0.025	0.000	0.000	0.000	0.000
170	A	180	SER	0	0.026	0.013	26.691	0.023	0.023	0.000	0.000	0.000	0.000
171	A	181	ASN	0	-0.005	-0.010	29.231	-0.014	-0.014	0.000	0.000	0.000	0.000
172	A	182	LYS	1	0.884	0.950	31.092	-0.220	-0.220	0.000	0.000	0.000	0.000
173	A	183	SER	0	0.017	0.000	33.646	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	184	ASP	-1	-0.907	-0.950	36.502	0.098	0.098	0.000	0.000	0.000	0.000
175	A	185	PHE	0	-0.049	-0.027	27.831	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	186	ALA	0	0.031	0.015	33.633	-0.011	-0.011	0.000	0.000	0.000	0.000
177	A	188	ALA	0	-0.049	-0.022	29.634	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	189	ASN	0	0.021	0.003	28.664	-0.010	-0.010	0.000	0.000	0.000	0.000
179	A	190	ALA	0	0.012	0.023	25.884	0.014	0.014	0.000	0.000	0.000	0.000
180	A	191	PHE	0	0.008	-0.013	21.486	-0.022	-0.022	0.000	0.000	0.000	0.000
181	A	192	ASN	0	-0.045	-0.008	22.042	-0.021	-0.021	0.000	0.000	0.000	0.000
182	A	193	ASN	0	-0.015	-0.011	19.411	0.051	0.051	0.000	0.000	0.000	0.000

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