FMO DATABASE

FMODB ID: 2JGRR

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1722423.297448
FMO2-HF: Nuclear repulsion	1649064.439634
FMO2-HF: Total energy	-73358.857814
FMO2-MP2: Total energy	-73569.348546

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.
-24	-19.335	7.654	-5.004	-7.316	-0.004

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 : -0.022 / q_NPA : -0.034

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	-0.006	-0.003	3.855	-1.399	-0.222	-0.006	-0.525	-0.646	0.001
4	A	13	SER	0	0.035	0.006	6.571	0.560	0.560	0.000	0.000	0.000	0.000
5	A	14	ILE	0	-0.046	-0.009	9.815	0.008	0.008	0.000	0.000	0.000	0.000
6	A	15	GLN	0	0.030	-0.016	13.050	0.020	0.020	0.000	0.000	0.000	0.000
7	A	16	GLU	-1	-0.908	-0.971	16.885	-0.749	-0.749	0.000	0.000	0.000	0.000
8	A	17	GLY	0	-0.007	0.002	19.260	0.075	0.075	0.000	0.000	0.000	0.000
9	A	18	GLU	-1	-0.834	-0.902	15.477	-1.042	-1.042	0.000	0.000	0.000	0.000
10	A	19	ASN	0	-0.028	-0.009	15.679	0.022	0.022	0.000	0.000	0.000	0.000
11	A	20	ALA	0	0.055	0.038	10.978	-0.124	-0.124	0.000	0.000	0.000	0.000
12	A	21	THR	0	-0.033	-0.034	10.147	0.312	0.312	0.000	0.000	0.000	0.000
13	A	22	MET	0	0.005	0.031	7.080	-0.514	-0.514	0.000	0.000	0.000	0.000
14	A	23	ASN	0	0.031	0.025	6.806	0.634	0.634	0.000	0.000	0.000	0.000
15	A	24	CYS	0	-0.059	-0.018	6.955	0.090	0.090	0.000	0.000	0.000	0.000
16	A	25	SER	0	-0.015	-0.010	8.659	0.277	0.277	0.000	0.000	0.000	0.000
17	A	26	TYR	0	-0.028	-0.030	9.827	0.053	0.053	0.000	0.000	0.000	0.000
18	A	27	LYS	1	0.994	0.998	12.019	-0.894	-0.894	0.000	0.000	0.000	0.000
19	A	28	THR	0	0.020	0.000	15.142	0.003	0.003	0.000	0.000	0.000	0.000
20	A	29	SER	0	-0.003	-0.001	17.487	-0.037	-0.037	0.000	0.000	0.000	0.000
21	A	30	ILE	0	-0.020	0.008	16.989	0.012	0.012	0.000	0.000	0.000	0.000
22	A	31	ASN	0	0.037	0.011	20.000	0.027	0.027	0.000	0.000	0.000	0.000
23	A	32	ASN	0	-0.074	-0.054	20.204	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	33	LEU	0	0.029	0.027	13.015	0.038	0.038	0.000	0.000	0.000	0.000
25	A	34	GLN	0	0.013	0.007	15.200	-0.021	-0.021	0.000	0.000	0.000	0.000
26	A	35	TRP	0	0.030	0.011	7.672	-0.153	-0.153	0.000	0.000	0.000	0.000
27	A	36	TYR	0	0.004	-0.011	11.751	0.209	0.209	0.000	0.000	0.000	0.000
28	A	37	ARG	1	0.848	0.918	11.074	0.799	0.799	0.000	0.000	0.000	0.000
29	A	38	GLN	0	-0.026	-0.010	10.582	0.124	0.124	0.000	0.000	0.000	0.000
30	A	39	ASN	0	0.046	0.024	12.064	-0.215	-0.215	0.000	0.000	0.000	0.000
31	A	40	SER	0	0.059	0.011	14.883	0.060	0.060	0.000	0.000	0.000	0.000
32	A	41	GLY	0	0.025	0.028	12.341	0.137	0.137	0.000	0.000	0.000	0.000
33	A	42	ARG	1	0.911	0.951	13.391	0.396	0.396	0.000	0.000	0.000	0.000
34	A	43	GLY	0	0.062	0.035	15.455	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	44	LEU	0	-0.022	-0.012	11.750	-0.105	-0.105	0.000	0.000	0.000	0.000
36	A	45	VAL	0	-0.008	0.003	15.125	0.117	0.117	0.000	0.000	0.000	0.000
37	A	46	HIS	0	-0.002	-0.008	15.507	-0.137	-0.137	0.000	0.000	0.000	0.000
38	A	47	LEU	0	-0.031	-0.002	13.171	0.005	0.005	0.000	0.000	0.000	0.000
39	A	48	ILE	0	0.004	-0.001	15.854	0.068	0.068	0.000	0.000	0.000	0.000
40	A	49	LEU	0	0.004	0.019	17.181	-0.039	-0.039	0.000	0.000	0.000	0.000
41	A	50	ILE	0	-0.021	0.002	17.621	0.036	0.036	0.000	0.000	0.000	0.000
42	A	51	ARG	1	0.884	0.925	20.241	0.306	0.306	0.000	0.000	0.000	0.000
43	A	52	SER	0	0.024	0.011	22.011	-0.021	-0.021	0.000	0.000	0.000	0.000
44	A	53	ASN	0	0.022	0.013	22.934	0.003	0.003	0.000	0.000	0.000	0.000
45	A	54	GLU	-1	-0.812	-0.880	23.037	-0.377	-0.377	0.000	0.000	0.000	0.000
46	A	55	ARG	1	0.984	0.987	22.098	0.348	0.348	0.000	0.000	0.000	0.000
47	A	56	GLU	-1	-0.814	-0.890	20.698	-0.592	-0.592	0.000	0.000	0.000	0.000
48	A	57	LYS	1	0.779	0.879	20.573	0.509	0.509	0.000	0.000	0.000	0.000
49	A	58	HIS	0	0.059	0.023	20.787	-0.068	-0.068	0.000	0.000	0.000	0.000
50	A	59	SER	0	-0.005	-0.001	20.195	0.057	0.057	0.000	0.000	0.000	0.000
51	A	60	GLY	0	0.042	0.023	21.298	-0.049	-0.049	0.000	0.000	0.000	0.000
52	A	61	ARG	1	0.807	0.883	18.608	0.922	0.922	0.000	0.000	0.000	0.000
53	A	62	LEU	0	-0.008	0.018	16.127	-0.089	-0.089	0.000	0.000	0.000	0.000
54	A	63	ARG	1	0.849	0.889	17.533	0.734	0.734	0.000	0.000	0.000	0.000
55	A	64	VAL	0	-0.031	-0.005	14.532	-0.123	-0.123	0.000	0.000	0.000	0.000
56	A	65	THR	0	0.015	0.007	15.522	0.140	0.140	0.000	0.000	0.000	0.000
57	A	66	LEU	0	-0.014	-0.009	16.056	-0.086	-0.086	0.000	0.000	0.000	0.000
58	A	67	ASP	-1	-0.740	-0.849	17.187	-0.175	-0.175	0.000	0.000	0.000	0.000
59	A	68	THR	0	-0.004	-0.004	17.661	0.006	0.006	0.000	0.000	0.000	0.000
60	A	69	SER	0	-0.033	-0.008	20.033	0.045	0.045	0.000	0.000	0.000	0.000
61	A	70	LYS	1	0.934	0.958	16.922	0.247	0.247	0.000	0.000	0.000	0.000
62	A	71	LYS	1	0.851	0.943	15.556	-0.095	-0.095	0.000	0.000	0.000	0.000
63	A	72	SER	0	-0.019	-0.016	12.935	0.016	0.016	0.000	0.000	0.000	0.000
64	A	73	SER	0	-0.016	-0.035	12.366	-0.033	-0.033	0.000	0.000	0.000	0.000
65	A	74	SER	0	0.000	-0.013	11.272	-0.159	-0.159	0.000	0.000	0.000	0.000
66	A	75	LEU	0	0.005	0.005	11.211	0.259	0.259	0.000	0.000	0.000	0.000
67	A	76	LEU	0	0.010	0.010	11.982	-0.260	-0.260	0.000	0.000	0.000	0.000
68	A	77	ILE	0	-0.007	-0.005	13.000	0.128	0.128	0.000	0.000	0.000	0.000
69	A	78	THR	0	-0.002	-0.018	15.766	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	79	ALA	0	0.025	0.010	18.744	0.012	0.012	0.000	0.000	0.000	0.000
71	A	80	SER	0	-0.055	-0.042	16.046	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	81	ARG	1	0.950	0.966	18.188	0.701	0.701	0.000	0.000	0.000	0.000
73	A	82	ALA	0	0.096	0.050	17.475	-0.113	-0.113	0.000	0.000	0.000	0.000
74	A	83	ALA	0	-0.014	-0.003	17.038	-0.069	-0.069	0.000	0.000	0.000	0.000
75	A	84	ASP	-1	-0.793	-0.860	14.854	-1.098	-1.098	0.000	0.000	0.000	0.000
76	A	85	THR	0	0.016	0.024	12.467	-0.323	-0.323	0.000	0.000	0.000	0.000
77	A	86	ALA	0	-0.034	-0.010	11.262	0.254	0.254	0.000	0.000	0.000	0.000
78	A	87	SER	0	-0.003	0.009	6.708	-0.910	-0.910	0.000	0.000	0.000	0.000
79	A	88	TYR	0	-0.014	-0.032	7.185	0.746	0.746	0.000	0.000	0.000	0.000
80	A	89	PHE	0	-0.018	-0.015	6.289	-1.322	-1.322	0.000	0.000	0.000	0.000
81	A	91	ALA	0	0.033	0.004	9.840	0.086	0.086	0.000	0.000	0.000	0.000
82	A	92	PRO	0	0.015	0.010	11.706	0.056	0.056	0.000	0.000	0.000	0.000
83	A	93	PHE	0	0.025	0.015	14.773	0.054	0.054	0.000	0.000	0.000	0.000
84	A	94	ASP	-1	-0.820	-0.902	18.390	0.017	0.017	0.000	0.000	0.000	0.000
85	A	95	ARG	1	0.929	0.951	20.965	0.116	0.116	0.000	0.000	0.000	0.000
86	A	96	GLY	0	0.043	0.039	24.379	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	97	SER	0	-0.088	-0.051	27.853	0.004	0.004	0.000	0.000	0.000	0.000
88	A	98	THR	0	0.047	0.016	29.566	-0.014	-0.014	0.000	0.000	0.000	0.000
89	A	99	LEU	0	-0.010	0.009	23.927	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	100	GLY	0	0.032	-0.021	23.456	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	101	ARG	1	0.921	0.976	18.608	-0.064	-0.064	0.000	0.000	0.000	0.000
92	A	102	LEU	0	-0.004	0.009	15.707	0.008	0.008	0.000	0.000	0.000	0.000
93	A	103	TYR	0	-0.056	-0.028	13.569	0.058	0.058	0.000	0.000	0.000	0.000
94	A	104	PHE	0	0.013	-0.010	10.143	-0.128	-0.128	0.000	0.000	0.000	0.000
95	A	105	GLY	0	-0.007	0.001	6.955	0.338	0.338	0.000	0.000	0.000	0.000
96	A	106	ARG	1	0.911	0.942	2.239	-11.618	-9.173	2.760	-2.009	-3.196	0.027
97	A	107	GLY	0	0.035	0.034	4.257	0.935	1.210	0.001	-0.080	-0.196	0.000
98	A	108	THR	0	-0.038	-0.033	2.074	-13.288	-12.843	4.897	-2.339	-3.003	-0.032
99	A	109	GLN	0	0.001	0.010	3.699	2.555	2.878	0.002	-0.051	-0.275	0.000
100	A	110	LEU	0	0.034	0.021	5.926	-0.919	-0.919	0.000	0.000	0.000	0.000
101	A	111	THR	0	-0.032	-0.032	8.696	0.496	0.496	0.000	0.000	0.000	0.000
102	A	112	VAL	0	-0.027	0.003	11.741	-0.112	-0.112	0.000	0.000	0.000	0.000
103	A	113	TRP	0	0.048	0.017	12.391	0.179	0.179	0.000	0.000	0.000	0.000
104	A	114	PRO	0	0.034	0.007	17.154	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	115	ASP	-1	-0.847	-0.885	20.431	-0.597	-0.597	0.000	0.000	0.000	0.000
106	A	116	ILE	0	-0.067	-0.025	22.459	0.018	0.018	0.000	0.000	0.000	0.000
107	A	117	GLN	0	0.011	0.007	25.001	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	118	ASN	0	-0.049	-0.041	28.561	0.011	0.011	0.000	0.000	0.000	0.000
109	A	119	PRO	0	-0.019	-0.002	25.565	0.007	0.007	0.000	0.000	0.000	0.000
110	A	120	ASP	-1	-0.927	-0.952	27.593	-0.165	-0.165	0.000	0.000	0.000	0.000
111	A	121	PRO	0	-0.059	-0.020	25.577	0.003	0.003	0.000	0.000	0.000	0.000
112	A	122	ALA	0	0.040	0.029	27.372	0.020	0.020	0.000	0.000	0.000	0.000
113	A	123	VAL	0	-0.016	-0.017	26.646	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	124	TYR	0	0.000	0.009	29.205	0.016	0.016	0.000	0.000	0.000	0.000
115	A	125	GLN	0	-0.017	-0.027	30.528	0.001	0.001	0.000	0.000	0.000	0.000
116	A	126	LEU	0	-0.038	-0.008	31.010	0.000	0.000	0.000	0.000	0.000	0.000
117	A	127	ARG	1	0.996	0.971	34.104	0.048	0.048	0.000	0.000	0.000	0.000
118	A	128	ASP	-1	-0.791	-0.876	36.562	-0.023	-0.023	0.000	0.000	0.000	0.000
119	A	129	SER	0	0.024	0.010	37.425	0.000	0.000	0.000	0.000	0.000	0.000
120	A	130	LYS	1	0.826	0.911	39.136	0.004	0.004	0.000	0.000	0.000	0.000
121	A	131	SER	0	0.008	0.000	41.061	0.005	0.005	0.000	0.000	0.000	0.000
122	A	132	SER	0	-0.028	-0.014	39.307	0.007	0.007	0.000	0.000	0.000	0.000
123	A	133	ASP	-1	-0.847	-0.921	39.522	0.007	0.007	0.000	0.000	0.000	0.000
124	A	134	LYS	1	0.801	0.904	34.574	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	135	SER	0	-0.017	-0.009	33.898	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	136	VAL	0	-0.007	-0.001	28.736	0.011	0.011	0.000	0.000	0.000	0.000
127	A	137	CYS	0	-0.031	-0.026	26.921	0.002	0.002	0.000	0.000	0.000	0.000
128	A	138	LEU	0	0.005	-0.004	25.739	0.000	0.000	0.000	0.000	0.000	0.000
129	A	139	PHE	0	0.017	0.025	21.169	0.004	0.004	0.000	0.000	0.000	0.000
130	A	140	THR	0	0.009	-0.057	24.450	-0.019	-0.019	0.000	0.000	0.000	0.000
131	A	141	ASP	-1	-0.805	-0.877	25.644	-0.233	-0.233	0.000	0.000	0.000	0.000
132	A	142	PHE	0	0.017	0.024	19.028	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	143	ASP	-1	-0.767	-0.862	20.718	-0.424	-0.424	0.000	0.000	0.000	0.000
134	A	144	SER	0	-0.024	-0.041	17.844	0.014	0.014	0.000	0.000	0.000	0.000
135	A	145	GLN	0	-0.017	-0.016	16.339	-0.066	-0.066	0.000	0.000	0.000	0.000
136	A	146	THR	0	-0.057	-0.028	17.076	0.022	0.022	0.000	0.000	0.000	0.000
137	A	147	ASN	0	-0.051	-0.022	13.892	-0.085	-0.085	0.000	0.000	0.000	0.000
138	A	148	VAL	0	0.023	-0.001	15.575	0.041	0.041	0.000	0.000	0.000	0.000
139	A	149	SER	0	-0.046	-0.012	15.688	0.012	0.012	0.000	0.000	0.000	0.000
140	A	150	GLN	0	0.045	0.025	12.948	-0.059	-0.059	0.000	0.000	0.000	0.000
141	A	151	SER	0	0.015	0.009	16.927	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	152	LYS	1	0.917	0.941	19.154	-0.164	-0.164	0.000	0.000	0.000	0.000
143	A	153	ASP	-1	-0.841	-0.919	21.499	0.147	0.147	0.000	0.000	0.000	0.000
144	A	154	SER	0	0.036	0.017	23.593	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	155	ASP	-1	-0.816	-0.855	24.632	0.153	0.153	0.000	0.000	0.000	0.000
146	A	156	VAL	0	-0.044	0.002	24.109	-0.026	-0.026	0.000	0.000	0.000	0.000
147	A	157	TYR	0	-0.046	-0.021	22.155	0.031	0.031	0.000	0.000	0.000	0.000
148	A	158	ILE	0	-0.014	-0.027	19.308	-0.027	-0.027	0.000	0.000	0.000	0.000
149	A	159	THR	0	-0.067	-0.029	18.566	0.041	0.041	0.000	0.000	0.000	0.000
150	A	160	ASP	-1	-0.894	-0.943	13.059	-0.103	-0.103	0.000	0.000	0.000	0.000
151	A	161	LYS	1	0.838	0.947	15.186	0.684	0.684	0.000	0.000	0.000	0.000
152	A	162	CYS	0	-0.024	-0.021	16.518	-0.061	-0.061	0.000	0.000	0.000	0.000
153	A	163	VAL	0	-0.006	0.008	19.077	0.017	0.017	0.000	0.000	0.000	0.000
154	A	164	LEU	0	-0.027	-0.002	21.103	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	165	ASP	-1	-0.807	-0.906	24.686	-0.406	-0.406	0.000	0.000	0.000	0.000
156	A	166	MET	0	0.002	-0.001	27.145	0.022	0.022	0.000	0.000	0.000	0.000
157	A	167	ARG	1	0.814	0.882	28.887	0.359	0.359	0.000	0.000	0.000	0.000
158	A	168	SER	0	-0.042	-0.015	31.864	0.001	0.001	0.000	0.000	0.000	0.000
159	A	169	MET	0	-0.032	-0.020	34.253	0.014	0.014	0.000	0.000	0.000	0.000
160	A	170	ASP	-1	-0.873	-0.923	32.134	-0.325	-0.325	0.000	0.000	0.000	0.000
161	A	171	PHE	0	0.030	0.024	29.633	-0.026	-0.026	0.000	0.000	0.000	0.000
162	A	172	LYS	1	0.852	0.905	23.900	0.453	0.453	0.000	0.000	0.000	0.000
163	A	173	SER	0	-0.022	-0.003	25.069	0.005	0.005	0.000	0.000	0.000	0.000
164	A	174	ASN	0	-0.027	-0.023	19.659	-0.066	-0.066	0.000	0.000	0.000	0.000
165	A	175	SER	0	-0.004	-0.003	21.333	0.045	0.045	0.000	0.000	0.000	0.000
166	A	176	ALA	0	0.028	0.009	19.776	-0.033	-0.033	0.000	0.000	0.000	0.000
167	A	177	VAL	0	-0.002	-0.001	21.506	0.016	0.016	0.000	0.000	0.000	0.000
168	A	178	ALA	0	0.018	0.010	22.425	0.016	0.016	0.000	0.000	0.000	0.000
169	A	179	TRP	0	-0.019	-0.011	22.632	-0.014	-0.014	0.000	0.000	0.000	0.000
170	A	180	SER	0	-0.001	-0.020	26.547	0.016	0.016	0.000	0.000	0.000	0.000
171	A	181	ASN	0	-0.036	-0.025	29.009	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	182	LYS	1	0.767	0.864	29.346	-0.122	-0.122	0.000	0.000	0.000	0.000
173	A	183	SER	0	0.020	0.001	33.092	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	184	ASP	-1	-0.923	-0.960	35.727	0.033	0.033	0.000	0.000	0.000	0.000
175	A	185	PHE	0	0.001	-0.001	27.396	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	186	ALA	0	0.030	0.022	33.279	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	188	ALA	0	0.004	0.006	29.570	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	189	ASN	0	-0.023	-0.016	28.785	0.003	0.003	0.000	0.000	0.000	0.000
179	A	190	ALA	0	0.016	0.026	25.822	0.010	0.010	0.000	0.000	0.000	0.000
180	A	191	PHE	0	-0.002	-0.020	21.327	-0.013	-0.013	0.000	0.000	0.000	0.000
181	A	192	ASN	0	-0.031	0.002	22.217	-0.034	-0.034	0.000	0.000	0.000	0.000
182	A	193	ASN	0	-0.037	-0.020	19.125	0.032	0.032	0.000	0.000	0.000	0.000

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