FMO DATABASE

FMODB ID: 39GNL

Calculation Name: 1KGC-D-Xray372

Preferred Name: T-cell receptor

Target Type: PROTEIN COMPLEX

Ligand Name:

ligand 3-letter code:

PDB ID: 1KGC

Chain ID: D

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	199
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2002600.906382
FMO2-HF: Nuclear repulsion	1923355.610214
FMO2-HF: Total energy	-79245.296167
FMO2-MP2: Total energy	-79473.549703

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(D:2:LYS)

Summations of interaction energy for fragment #1(D:2: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.
-116.446	-112.568	11.274	-7.704	-7.446	-0.072

Interaction energy analysis for fragmet #1(D:2:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.921 / q_NPA : 0.961

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	D	4	THR	0	-0.057	-0.028	1.770	-47.750	-45.621	10.921	-7.119	-5.931	-0.074
4	D	5	GLN	0	0.044	0.008	4.144	3.394	3.587	-0.001	-0.059	-0.133	0.000
5	D	7	PRO	0	0.029	0.040	7.282	-1.941	-1.941	0.000	0.000	0.000	0.000
6	D	8	ASN	0	0.064	0.018	9.251	-2.285	-2.285	0.000	0.000	0.000	0.000
7	D	9	SER	0	-0.011	0.003	10.576	0.030	0.030	0.000	0.000	0.000	0.000
8	D	10	MET	0	-0.037	-0.019	13.986	-0.583	-0.583	0.000	0.000	0.000	0.000
9	D	11	GLU	-1	-0.799	-0.860	16.592	-15.316	-15.316	0.000	0.000	0.000	0.000
10	D	12	SER	0	-0.044	-0.024	20.397	-0.079	-0.079	0.000	0.000	0.000	0.000
11	D	13	ASN	0	0.001	-0.014	22.858	0.153	0.153	0.000	0.000	0.000	0.000
12	D	14	GLU	-1	-0.789	-0.893	25.912	-10.546	-10.546	0.000	0.000	0.000	0.000
13	D	15	GLU	-1	-0.882	-0.930	27.749	-9.398	-9.398	0.000	0.000	0.000	0.000
14	D	16	GLU	-1	-0.813	-0.879	25.241	-12.322	-12.322	0.000	0.000	0.000	0.000
15	D	17	PRO	0	-0.051	-0.011	24.249	-0.312	-0.312	0.000	0.000	0.000	0.000
16	D	18	VAL	0	0.007	-0.006	18.313	-0.249	-0.249	0.000	0.000	0.000	0.000
17	D	19	HIS	0	-0.005	-0.006	18.198	-0.757	-0.757	0.000	0.000	0.000	0.000
18	D	20	LEU	0	0.067	0.024	13.191	-0.558	-0.558	0.000	0.000	0.000	0.000
19	D	21	PRO	0	-0.011	0.009	12.131	-0.726	-0.726	0.000	0.000	0.000	0.000
20	D	22	CYS	0	-0.032	-0.017	7.265	-1.275	-1.275	0.000	0.000	0.000	0.000
21	D	23	ASN	0	-0.008	-0.005	7.072	6.701	6.701	0.000	0.000	0.000	0.000
22	D	24	HIS	0	0.000	0.005	4.464	-8.318	-8.203	-0.001	-0.044	-0.070	0.000
23	D	25	SER	0	0.024	0.006	4.246	2.824	3.048	-0.001	-0.013	-0.210	0.000
24	D	26	THR	0	-0.017	-0.011	6.064	-0.045	-0.045	0.000	0.000	0.000	0.000
25	D	27	ILE	0	-0.044	0.003	6.127	0.237	0.237	0.000	0.000	0.000	0.000
26	D	28	SER	0	0.006	-0.032	8.687	1.966	1.966	0.000	0.000	0.000	0.000
27	D	29	GLY	0	0.014	-0.003	11.960	-0.481	-0.481	0.000	0.000	0.000	0.000
28	D	30	THR	0	-0.008	-0.011	13.417	0.625	0.625	0.000	0.000	0.000	0.000
29	D	30	ASP	-1	-0.858	-0.881	8.474	-21.025	-21.025	0.000	0.000	0.000	0.000
30	D	31	TYR	0	-0.020	-0.020	9.547	0.783	0.783	0.000	0.000	0.000	0.000
31	D	32	ILE	0	0.013	0.007	6.820	-2.191	-2.191	0.000	0.000	0.000	0.000
32	D	33	HIS	0	-0.012	-0.034	8.993	2.708	2.708	0.000	0.000	0.000	0.000
33	D	34	TRP	0	0.033	0.015	10.173	-3.177	-3.177	0.000	0.000	0.000	0.000
34	D	35	TYR	0	-0.001	-0.002	12.441	1.980	1.980	0.000	0.000	0.000	0.000
35	D	36	ARG	1	0.772	0.859	13.304	14.243	14.243	0.000	0.000	0.000	0.000
36	D	37	GLN	0	-0.006	-0.004	14.614	-0.866	-0.866	0.000	0.000	0.000	0.000
37	D	38	LEU	0	0.037	0.035	16.871	-0.302	-0.302	0.000	0.000	0.000	0.000
38	D	39	PRO	0	0.054	0.011	19.873	-0.294	-0.294	0.000	0.000	0.000	0.000
39	D	40	SER	0	-0.023	-0.014	21.041	0.393	0.393	0.000	0.000	0.000	0.000
40	D	41	GLN	0	-0.018	0.025	20.901	0.768	0.768	0.000	0.000	0.000	0.000
41	D	42	GLY	0	0.013	0.010	18.713	-0.779	-0.779	0.000	0.000	0.000	0.000
42	D	43	PRO	0	-0.044	-0.043	14.813	0.225	0.225	0.000	0.000	0.000	0.000
43	D	44	GLU	-1	-0.827	-0.890	17.060	-13.853	-13.853	0.000	0.000	0.000	0.000
44	D	45	TYR	0	-0.043	-0.054	15.879	-0.912	-0.912	0.000	0.000	0.000	0.000
45	D	46	VAL	0	-0.022	0.001	16.671	0.769	0.769	0.000	0.000	0.000	0.000
46	D	47	ILE	0	-0.015	-0.012	15.485	1.019	1.019	0.000	0.000	0.000	0.000
47	D	48	HIS	0	0.001	0.029	12.993	-1.518	-1.518	0.000	0.000	0.000	0.000
48	D	49	GLY	0	0.026	0.007	13.198	1.325	1.325	0.000	0.000	0.000	0.000
49	D	50	LEU	0	0.048	0.041	12.688	-1.352	-1.352	0.000	0.000	0.000	0.000
50	D	51	THR	0	-0.003	-0.001	14.053	-0.025	-0.025	0.000	0.000	0.000	0.000
51	D	52	SER	0	0.059	0.029	16.385	-0.756	-0.756	0.000	0.000	0.000	0.000
52	D	54	ASN	0	-0.044	-0.024	18.181	0.596	0.596	0.000	0.000	0.000	0.000
53	D	55	VAL	0	0.022	0.049	17.802	0.625	0.625	0.000	0.000	0.000	0.000
54	D	56	ASN	0	0.006	-0.014	19.723	-0.593	-0.593	0.000	0.000	0.000	0.000
55	D	57	ASN	0	-0.016	-0.014	20.762	0.684	0.684	0.000	0.000	0.000	0.000
56	D	58	ARG	1	0.953	0.963	24.097	11.297	11.297	0.000	0.000	0.000	0.000
57	D	61	MET	0	-0.013	0.025	22.214	0.076	0.076	0.000	0.000	0.000	0.000
58	D	62	ALA	0	0.004	-0.001	19.932	-0.182	-0.182	0.000	0.000	0.000	0.000
59	D	63	SER	0	0.018	-0.012	20.504	0.647	0.647	0.000	0.000	0.000	0.000
60	D	64	LEU	0	-0.031	0.002	12.915	-0.857	-0.857	0.000	0.000	0.000	0.000
61	D	65	ALA	0	-0.010	-0.013	16.005	1.130	1.130	0.000	0.000	0.000	0.000
62	D	66	ILE	0	-0.015	-0.019	11.591	-1.487	-1.487	0.000	0.000	0.000	0.000
63	D	67	ALA	0	-0.009	0.007	13.680	1.425	1.425	0.000	0.000	0.000	0.000
64	D	68	GLU	-1	-0.908	-0.962	14.706	-13.916	-13.916	0.000	0.000	0.000	0.000
65	D	69	ASP	-1	-0.821	-0.908	13.635	-20.455	-20.455	0.000	0.000	0.000	0.000
66	D	70	ARG	1	0.774	0.873	10.941	17.854	17.854	0.000	0.000	0.000	0.000
67	D	71	LYS	1	0.864	0.926	8.921	18.907	18.907	0.000	0.000	0.000	0.000
68	D	72	SER	0	0.000	0.004	9.332	-2.260	-2.260	0.000	0.000	0.000	0.000
69	D	73	SER	0	0.027	-0.010	9.824	2.559	2.559	0.000	0.000	0.000	0.000
70	D	74	THR	0	-0.073	-0.048	12.196	-0.505	-0.505	0.000	0.000	0.000	0.000
71	D	75	LEU	0	-0.009	0.027	14.316	1.037	1.037	0.000	0.000	0.000	0.000
72	D	76	ILE	0	0.007	-0.009	15.886	0.010	0.010	0.000	0.000	0.000	0.000
73	D	77	LEU	0	0.035	0.016	18.441	0.601	0.601	0.000	0.000	0.000	0.000
74	D	78	HIS	0	0.008	0.003	21.280	0.065	0.065	0.000	0.000	0.000	0.000
75	D	79	ARG	1	0.800	0.875	24.941	10.600	10.600	0.000	0.000	0.000	0.000
76	D	80	ALA	0	0.005	0.029	22.828	0.068	0.068	0.000	0.000	0.000	0.000
77	D	81	THR	0	-0.018	-0.035	24.661	0.698	0.698	0.000	0.000	0.000	0.000
78	D	82	LEU	0	0.120	0.048	24.786	-0.530	-0.530	0.000	0.000	0.000	0.000
79	D	83	ARG	1	0.860	0.934	23.457	12.533	12.533	0.000	0.000	0.000	0.000
80	D	84	ASP	-1	-0.811	-0.869	21.454	-13.716	-13.716	0.000	0.000	0.000	0.000
81	D	85	ALA	0	0.055	0.054	20.079	-1.002	-1.002	0.000	0.000	0.000	0.000
82	D	86	ALA	0	-0.026	-0.021	17.570	0.364	0.364	0.000	0.000	0.000	0.000
83	D	87	VAL	0	0.007	0.020	11.652	-0.582	-0.582	0.000	0.000	0.000	0.000
84	D	88	TYR	0	0.004	-0.022	12.554	0.688	0.688	0.000	0.000	0.000	0.000
85	D	89	TYR	0	-0.041	-0.036	8.626	-3.028	-3.028	0.000	0.000	0.000	0.000
86	D	91	ILE	0	-0.047	-0.023	6.179	-6.571	-6.571	0.000	0.000	0.000	0.000
87	D	92	LEU	0	0.040	0.022	2.615	1.484	2.372	0.358	-0.396	-0.849	0.002
88	D	93	PRO	0	-0.057	-0.011	4.043	-1.912	-1.680	-0.001	-0.058	-0.173	0.000
89	D	94	LEU	0	0.006	0.002	6.779	0.364	0.364	0.000	0.000	0.000	0.000
90	D	95	ALA	0	0.038	0.012	8.014	0.833	0.833	0.000	0.000	0.000	0.000
91	D	96	GLY	0	0.031	0.025	11.288	0.238	0.238	0.000	0.000	0.000	0.000
92	D	97	GLY	0	0.020	0.005	13.837	-0.602	-0.602	0.000	0.000	0.000	0.000
93	D	98	THR	0	-0.013	-0.008	14.344	0.679	0.679	0.000	0.000	0.000	0.000
94	D	99	SER	0	-0.066	-0.031	11.501	-0.324	-0.324	0.000	0.000	0.000	0.000
95	D	100	TYR	0	0.017	-0.008	13.245	0.288	0.288	0.000	0.000	0.000	0.000
96	D	102	GLY	0	0.046	0.025	12.938	0.396	0.396	0.000	0.000	0.000	0.000
97	D	103	LYS	1	0.899	0.956	9.392	24.437	24.437	0.000	0.000	0.000	0.000
98	D	104	LEU	0	0.032	0.028	8.865	-1.663	-1.663	0.000	0.000	0.000	0.000
99	D	105	THR	0	-0.045	-0.032	5.284	1.958	1.958	0.000	0.000	0.000	0.000
100	D	106	PHE	0	0.036	0.018	6.026	-4.260	-4.260	0.000	0.000	0.000	0.000
101	D	107	GLY	0	-0.005	-0.008	4.193	-5.730	-5.633	-0.001	-0.015	-0.080	0.000
102	D	108	GLN	0	-0.036	-0.026	4.962	5.718	5.718	0.000	0.000	0.000	0.000
103	D	109	GLY	0	0.010	0.013	6.252	4.884	4.884	0.000	0.000	0.000	0.000
104	D	110	THR	0	-0.067	-0.029	8.149	-1.400	-1.400	0.000	0.000	0.000	0.000
105	D	111	ILE	0	0.012	-0.003	11.154	1.029	1.029	0.000	0.000	0.000	0.000
106	D	112	LEU	0	-0.035	-0.010	14.526	0.101	0.101	0.000	0.000	0.000	0.000
107	D	113	THR	0	-0.009	-0.029	17.023	0.408	0.408	0.000	0.000	0.000	0.000
108	D	114	VAL	0	-0.072	-0.029	20.466	-0.025	-0.025	0.000	0.000	0.000	0.000
109	D	115	HIS	0	-0.008	-0.010	23.371	0.732	0.732	0.000	0.000	0.000	0.000
110	D	116	PRO	0	0.013	0.011	26.764	0.039	0.039	0.000	0.000	0.000	0.000
111	D	117	ASN	0	-0.009	-0.016	30.377	-0.091	-0.091	0.000	0.000	0.000	0.000
112	D	118	ILE	0	-0.037	-0.015	32.705	0.309	0.309	0.000	0.000	0.000	0.000
113	D	119	GLN	0	-0.024	-0.009	35.321	0.235	0.235	0.000	0.000	0.000	0.000
114	D	120	ASN	0	-0.056	-0.034	38.295	0.217	0.217	0.000	0.000	0.000	0.000
115	D	121	PRO	0	-0.026	-0.012	36.928	0.018	0.018	0.000	0.000	0.000	0.000
116	D	122	ASP	-1	-0.927	-0.950	39.109	-7.158	-7.158	0.000	0.000	0.000	0.000
117	D	123	PRO	0	-0.042	-0.002	38.154	-0.052	-0.052	0.000	0.000	0.000	0.000
118	D	124	ALA	0	0.041	0.017	39.789	0.223	0.223	0.000	0.000	0.000	0.000
119	D	125	VAL	0	-0.028	-0.012	39.049	-0.266	-0.266	0.000	0.000	0.000	0.000
120	D	126	TYR	0	0.002	-0.002	41.409	0.345	0.345	0.000	0.000	0.000	0.000
121	D	127	GLN	0	0.006	-0.018	42.251	-0.131	-0.131	0.000	0.000	0.000	0.000
122	D	128	LEU	0	-0.045	-0.018	40.964	0.138	0.138	0.000	0.000	0.000	0.000
123	D	129	ARG	1	0.903	0.942	44.755	6.341	6.341	0.000	0.000	0.000	0.000
124	D	130	ASP	-1	-0.767	-0.855	46.186	-6.924	-6.924	0.000	0.000	0.000	0.000
125	D	131	SER	0	-0.018	-0.003	45.590	0.206	0.206	0.000	0.000	0.000	0.000
126	D	132	LYS	1	0.956	0.954	47.352	6.072	6.072	0.000	0.000	0.000	0.000
127	D	133	SER	0	-0.024	-0.006	45.311	0.090	0.090	0.000	0.000	0.000	0.000
128	D	134	SER	0	-0.059	-0.032	43.564	-0.200	-0.200	0.000	0.000	0.000	0.000
129	D	135	ASP	-1	-0.780	-0.867	43.578	-7.354	-7.354	0.000	0.000	0.000	0.000
130	D	136	LYS	1	0.807	0.894	39.381	7.811	7.811	0.000	0.000	0.000	0.000
131	D	137	SER	0	0.023	0.001	43.135	0.040	0.040	0.000	0.000	0.000	0.000
132	D	138	VAL	0	-0.023	-0.032	38.899	-0.206	-0.206	0.000	0.000	0.000	0.000
133	D	139	CYS	0	-0.017	0.001	39.240	0.110	0.110	0.000	0.000	0.000	0.000
134	D	140	LEU	0	-0.006	-0.008	36.803	-0.233	-0.233	0.000	0.000	0.000	0.000
135	D	141	PHE	0	0.026	0.030	33.630	0.207	0.207	0.000	0.000	0.000	0.000
136	D	142	THR	0	-0.012	-0.067	35.810	-0.362	-0.362	0.000	0.000	0.000	0.000
137	D	143	ASP	-1	-0.761	-0.828	36.764	-8.164	-8.164	0.000	0.000	0.000	0.000
138	D	144	PHE	0	0.007	0.016	30.941	0.053	0.053	0.000	0.000	0.000	0.000
139	D	145	ASP	-1	-0.767	-0.857	32.857	-9.850	-9.850	0.000	0.000	0.000	0.000
140	D	146	SER	0	0.032	-0.013	28.836	-0.056	-0.056	0.000	0.000	0.000	0.000
141	D	147	GLN	0	-0.060	-0.024	27.923	-0.435	-0.435	0.000	0.000	0.000	0.000
142	D	148	THR	0	-0.023	-0.027	28.874	-0.234	-0.234	0.000	0.000	0.000	0.000
143	D	149	ASN	0	-0.041	-0.016	26.580	-0.525	-0.525	0.000	0.000	0.000	0.000
144	D	150	VAL	0	0.026	0.007	28.119	0.381	0.381	0.000	0.000	0.000	0.000
145	D	151	SER	0	-0.031	-0.016	27.952	-0.517	-0.517	0.000	0.000	0.000	0.000
146	D	152	GLN	0	0.001	-0.016	26.629	0.569	0.569	0.000	0.000	0.000	0.000
147	D	153	SER	0	0.056	0.033	29.299	0.237	0.237	0.000	0.000	0.000	0.000
148	D	154	LYS	1	0.840	0.920	31.601	8.817	8.817	0.000	0.000	0.000	0.000
149	D	155	ASP	-1	-0.818	-0.893	34.137	-8.093	-8.093	0.000	0.000	0.000	0.000
150	D	156	SER	0	0.012	-0.003	33.495	-0.235	-0.235	0.000	0.000	0.000	0.000
151	D	157	ASP	-1	-0.841	-0.886	34.494	-8.299	-8.299	0.000	0.000	0.000	0.000
152	D	158	VAL	0	-0.077	-0.013	35.907	0.215	0.215	0.000	0.000	0.000	0.000
153	D	159	TYR	0	-0.050	-0.024	32.134	-0.263	-0.263	0.000	0.000	0.000	0.000
154	D	160	ILE	0	0.036	0.004	31.222	0.291	0.291	0.000	0.000	0.000	0.000
155	D	161	THR	0	-0.058	-0.011	29.072	-0.240	-0.240	0.000	0.000	0.000	0.000
156	D	162	ASP	-1	-0.830	-0.911	24.002	-12.627	-12.627	0.000	0.000	0.000	0.000
157	D	163	LYS	1	0.797	0.891	26.139	12.195	12.195	0.000	0.000	0.000	0.000
158	D	164	THR	0	-0.075	-0.034	26.834	-0.429	-0.429	0.000	0.000	0.000	0.000
159	D	165	VAL	0	0.032	0.014	27.718	0.304	0.304	0.000	0.000	0.000	0.000
160	D	166	LEU	0	-0.032	-0.002	30.280	-0.038	-0.038	0.000	0.000	0.000	0.000
161	D	167	ASP	-1	-0.758	-0.861	32.806	-9.348	-9.348	0.000	0.000	0.000	0.000
162	D	168	MET	0	-0.009	0.007	34.769	0.090	0.090	0.000	0.000	0.000	0.000
163	D	169	ARG	1	0.744	0.804	34.814	9.251	9.251	0.000	0.000	0.000	0.000
164	D	170	SER	0	-0.068	-0.038	38.054	0.047	0.047	0.000	0.000	0.000	0.000
165	D	171	MET	0	-0.055	-0.036	41.041	0.242	0.242	0.000	0.000	0.000	0.000
166	D	172	ASP	-1	-0.859	-0.906	37.301	-8.649	-8.649	0.000	0.000	0.000	0.000
167	D	173	PHE	0	0.013	0.026	37.901	-0.175	-0.175	0.000	0.000	0.000	0.000
168	D	174	LYS	1	0.828	0.901	32.553	9.562	9.562	0.000	0.000	0.000	0.000
169	D	175	SER	0	-0.017	-0.043	34.684	0.034	0.034	0.000	0.000	0.000	0.000
170	D	176	ASN	0	-0.029	-0.010	30.516	-0.589	-0.589	0.000	0.000	0.000	0.000
171	D	177	SER	0	-0.026	-0.015	32.044	0.358	0.358	0.000	0.000	0.000	0.000
172	D	178	ALA	0	0.030	0.010	31.305	-0.422	-0.422	0.000	0.000	0.000	0.000
173	D	179	VAL	0	-0.009	-0.003	32.847	0.379	0.379	0.000	0.000	0.000	0.000
174	D	180	ALA	0	0.026	0.014	33.686	-0.283	-0.283	0.000	0.000	0.000	0.000
175	D	181	TRP	0	-0.034	-0.021	32.463	0.264	0.264	0.000	0.000	0.000	0.000
176	D	182	SER	0	0.015	-0.014	37.518	-0.113	-0.113	0.000	0.000	0.000	0.000
177	D	183	ASN	0	-0.052	-0.034	40.154	0.055	0.055	0.000	0.000	0.000	0.000
178	D	184	LYS	1	0.778	0.868	40.119	8.063	8.063	0.000	0.000	0.000	0.000
179	D	185	SER	0	-0.020	-0.040	44.421	0.000	0.000	0.000	0.000	0.000	0.000
180	D	186	ASP	-1	-0.894	-0.921	44.507	-6.796	-6.796	0.000	0.000	0.000	0.000
181	D	187	PHE	0	-0.032	0.004	38.577	-0.118	-0.118	0.000	0.000	0.000	0.000
182	D	188	ALA	0	0.056	0.017	43.164	0.162	0.162	0.000	0.000	0.000	0.000
183	D	190	ALA	0	0.017	0.010	41.667	-0.134	-0.134	0.000	0.000	0.000	0.000
184	D	191	ASN	0	-0.064	-0.047	41.571	-0.103	-0.103	0.000	0.000	0.000	0.000
185	D	192	ALA	0	-0.002	0.009	38.423	-0.197	-0.197	0.000	0.000	0.000	0.000
186	D	193	PHE	0	0.075	0.034	34.279	-0.232	-0.232	0.000	0.000	0.000	0.000
187	D	194	ASN	0	0.050	0.038	35.765	-0.235	-0.235	0.000	0.000	0.000	0.000
188	D	195	ASN	0	-0.126	-0.094	30.845	0.259	0.259	0.000	0.000	0.000	0.000
189	D	196	SER	0	-0.001	0.024	31.778	-0.452	-0.452	0.000	0.000	0.000	0.000
190	D	197	ILE	0	-0.023	-0.005	31.015	0.275	0.275	0.000	0.000	0.000	0.000
191	D	198	ILE	0	0.006	0.005	33.068	-0.262	-0.262	0.000	0.000	0.000	0.000
192	D	199	PRO	0	0.030	0.010	35.666	0.121	0.121	0.000	0.000	0.000	0.000
193	D	200	GLU	-1	-0.933	-0.948	38.396	-7.548	-7.548	0.000	0.000	0.000	0.000
194	D	201	ASP	-1	-0.944	-0.970	41.687	-7.292	-7.292	0.000	0.000	0.000	0.000
195	D	202	THR	0	-0.095	-0.059	39.712	-0.011	-0.011	0.000	0.000	0.000	0.000
196	D	203	PHE	0	0.016	0.003	42.049	0.200	0.200	0.000	0.000	0.000	0.000
197	D	204	PHE	0	0.024	0.000	41.107	-0.153	-0.153	0.000	0.000	0.000	0.000
198	D	205	PRO	0	-0.036	-0.010	45.915	0.187	0.187	0.000	0.000	0.000	0.000
199	D	206	SER	0	-0.050	-0.013	49.000	0.071	0.071	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(D:2:LYS)