FMO DATABASE

FMODB ID: JLKM9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1999960.38722
FMO2-HF: Nuclear repulsion	1920715.409079
FMO2-HF: Total energy	-79244.978142
FMO2-MP2: Total energy	-79473.207569

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.
-112.743	-107.989	10.277	-7.576	-7.454	-0.069

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 : 0.911 / q_NPA : 0.958

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	-0.031	-0.019	1.791	-46.482	-43.354	10.206	-7.130	-6.203	-0.069
4	D	5	GLN	0	0.046	0.015	4.030	3.935	4.198	0.000	-0.090	-0.173	0.000
5	D	7	PRO	0	0.045	0.043	7.159	-2.118	-2.118	0.000	0.000	0.000	0.000
6	D	8	ASN	0	0.050	0.013	8.757	-3.243	-3.243	0.000	0.000	0.000	0.000
7	D	9	SER	0	-0.009	-0.002	10.342	-0.123	-0.123	0.000	0.000	0.000	0.000
8	D	10	MET	0	-0.048	-0.017	13.735	-0.326	-0.326	0.000	0.000	0.000	0.000
9	D	11	GLU	-1	-0.793	-0.878	16.518	-15.794	-15.794	0.000	0.000	0.000	0.000
10	D	12	SER	0	-0.026	-0.008	20.261	-0.053	-0.053	0.000	0.000	0.000	0.000
11	D	13	ASN	0	0.003	-0.005	22.634	0.060	0.060	0.000	0.000	0.000	0.000
12	D	14	GLU	-1	-0.794	-0.892	26.090	-10.520	-10.520	0.000	0.000	0.000	0.000
13	D	15	GLU	-1	-0.919	-0.962	27.721	-9.432	-9.432	0.000	0.000	0.000	0.000
14	D	16	GLU	-1	-0.840	-0.889	25.328	-12.190	-12.190	0.000	0.000	0.000	0.000
15	D	17	PRO	0	-0.052	-0.017	23.903	-0.330	-0.330	0.000	0.000	0.000	0.000
16	D	18	VAL	0	0.011	-0.009	18.055	-0.259	-0.259	0.000	0.000	0.000	0.000
17	D	19	HIS	0	0.011	0.003	18.020	-0.660	-0.660	0.000	0.000	0.000	0.000
18	D	20	LEU	0	0.055	0.019	13.098	-0.588	-0.588	0.000	0.000	0.000	0.000
19	D	21	PRO	0	-0.008	0.006	11.947	-0.656	-0.656	0.000	0.000	0.000	0.000
20	D	22	CYS	0	-0.057	-0.017	7.247	-1.168	-1.168	0.000	0.000	0.000	0.000
21	D	23	ASN	0	-0.016	-0.002	6.749	6.445	6.445	0.000	0.000	0.000	0.000
22	D	24	HIS	0	0.031	0.011	4.885	-7.571	-7.571	0.000	0.000	0.000	0.000
23	D	25	SER	0	0.011	0.008	4.532	2.732	2.928	-0.001	-0.010	-0.184	0.000
24	D	26	THR	0	0.002	-0.003	6.322	0.009	0.009	0.000	0.000	0.000	0.000
25	D	27	ILE	0	-0.035	0.008	6.480	-0.084	-0.084	0.000	0.000	0.000	0.000
26	D	28	SER	0	0.011	-0.024	8.979	1.993	1.993	0.000	0.000	0.000	0.000
27	D	29	GLY	0	0.002	-0.002	12.093	-0.463	-0.463	0.000	0.000	0.000	0.000
28	D	30	THR	0	-0.013	-0.015	13.550	0.810	0.810	0.000	0.000	0.000	0.000
29	D	30	ASP	-1	-0.863	-0.889	8.681	-20.928	-20.928	0.000	0.000	0.000	0.000
30	D	31	TYR	0	-0.025	-0.019	10.093	0.685	0.685	0.000	0.000	0.000	0.000
31	D	32	ILE	0	0.014	0.011	7.125	-1.999	-1.999	0.000	0.000	0.000	0.000
32	D	33	HIS	0	-0.014	-0.035	9.001	2.520	2.520	0.000	0.000	0.000	0.000
33	D	34	TRP	0	0.036	0.018	10.115	-3.163	-3.163	0.000	0.000	0.000	0.000
34	D	35	TYR	0	-0.005	-0.002	12.421	1.927	1.927	0.000	0.000	0.000	0.000
35	D	36	ARG	1	0.788	0.875	13.295	14.009	14.009	0.000	0.000	0.000	0.000
36	D	37	GLN	0	0.006	-0.005	14.607	-0.871	-0.871	0.000	0.000	0.000	0.000
37	D	38	LEU	0	0.038	0.032	16.781	-0.185	-0.185	0.000	0.000	0.000	0.000
38	D	39	PRO	0	0.052	0.003	19.850	-0.250	-0.250	0.000	0.000	0.000	0.000
39	D	40	SER	0	-0.026	-0.012	20.648	0.393	0.393	0.000	0.000	0.000	0.000
40	D	41	GLN	0	-0.005	0.027	20.738	0.931	0.931	0.000	0.000	0.000	0.000
41	D	42	GLY	0	0.003	0.006	18.943	-0.832	-0.832	0.000	0.000	0.000	0.000
42	D	43	PRO	0	-0.040	-0.041	15.005	0.248	0.248	0.000	0.000	0.000	0.000
43	D	44	GLU	-1	-0.856	-0.901	17.149	-13.923	-13.923	0.000	0.000	0.000	0.000
44	D	45	TYR	0	-0.043	-0.053	15.866	-0.814	-0.814	0.000	0.000	0.000	0.000
45	D	46	VAL	0	-0.028	0.001	16.438	0.733	0.733	0.000	0.000	0.000	0.000
46	D	47	ILE	0	-0.023	-0.017	15.641	1.038	1.038	0.000	0.000	0.000	0.000
47	D	48	HIS	0	0.018	0.032	13.077	-1.459	-1.459	0.000	0.000	0.000	0.000
48	D	49	GLY	0	0.018	0.005	13.368	1.278	1.278	0.000	0.000	0.000	0.000
49	D	50	LEU	0	0.050	0.032	13.089	-1.276	-1.276	0.000	0.000	0.000	0.000
50	D	51	THR	0	0.008	0.013	14.525	0.097	0.097	0.000	0.000	0.000	0.000
51	D	52	SER	0	0.043	0.028	17.035	-0.712	-0.712	0.000	0.000	0.000	0.000
52	D	54	ASN	0	-0.031	-0.022	18.753	0.582	0.582	0.000	0.000	0.000	0.000
53	D	55	VAL	0	0.018	0.045	18.115	0.568	0.568	0.000	0.000	0.000	0.000
54	D	56	ASN	0	0.012	-0.017	20.148	-0.605	-0.605	0.000	0.000	0.000	0.000
55	D	57	ASN	0	-0.039	-0.020	20.909	0.641	0.641	0.000	0.000	0.000	0.000
56	D	58	ARG	1	0.942	0.966	24.345	11.287	11.287	0.000	0.000	0.000	0.000
57	D	61	MET	0	0.019	0.022	22.013	-0.086	-0.086	0.000	0.000	0.000	0.000
58	D	62	ALA	0	0.009	0.005	19.873	-0.142	-0.142	0.000	0.000	0.000	0.000
59	D	63	SER	0	0.030	-0.006	20.503	0.674	0.674	0.000	0.000	0.000	0.000
60	D	64	LEU	0	-0.042	-0.001	13.034	-0.850	-0.850	0.000	0.000	0.000	0.000
61	D	65	ALA	0	-0.024	-0.016	16.160	1.029	1.029	0.000	0.000	0.000	0.000
62	D	66	ILE	0	-0.029	-0.024	12.216	-1.423	-1.423	0.000	0.000	0.000	0.000
63	D	67	ALA	0	0.005	0.012	14.207	1.309	1.309	0.000	0.000	0.000	0.000
64	D	68	GLU	-1	-0.895	-0.956	15.422	-13.713	-13.713	0.000	0.000	0.000	0.000
65	D	69	ASP	-1	-0.830	-0.908	14.219	-19.966	-19.966	0.000	0.000	0.000	0.000
66	D	70	ARG	1	0.782	0.868	11.617	17.662	17.662	0.000	0.000	0.000	0.000
67	D	71	LYS	1	0.858	0.910	9.621	18.715	18.715	0.000	0.000	0.000	0.000
68	D	72	SER	0	-0.003	0.001	9.909	-1.903	-1.903	0.000	0.000	0.000	0.000
69	D	73	SER	0	0.015	-0.014	10.194	2.722	2.722	0.000	0.000	0.000	0.000
70	D	74	THR	0	-0.076	-0.055	12.334	-0.845	-0.845	0.000	0.000	0.000	0.000
71	D	75	LEU	0	0.000	0.027	14.507	1.018	1.018	0.000	0.000	0.000	0.000
72	D	76	ILE	0	0.010	-0.012	15.944	0.014	0.014	0.000	0.000	0.000	0.000
73	D	77	LEU	0	0.013	0.010	18.339	0.469	0.469	0.000	0.000	0.000	0.000
74	D	78	HIS	0	0.009	0.010	21.295	0.059	0.059	0.000	0.000	0.000	0.000
75	D	79	ARG	1	0.826	0.894	24.905	10.552	10.552	0.000	0.000	0.000	0.000
76	D	80	ALA	0	0.008	0.033	22.810	0.051	0.051	0.000	0.000	0.000	0.000
77	D	81	THR	0	-0.012	-0.017	24.603	0.685	0.685	0.000	0.000	0.000	0.000
78	D	82	LEU	0	0.121	0.041	24.725	-0.509	-0.509	0.000	0.000	0.000	0.000
79	D	83	ARG	1	0.921	0.958	24.519	11.976	11.976	0.000	0.000	0.000	0.000
80	D	84	ASP	-1	-0.833	-0.876	21.293	-13.862	-13.862	0.000	0.000	0.000	0.000
81	D	85	ALA	0	0.041	0.052	19.846	-1.034	-1.034	0.000	0.000	0.000	0.000
82	D	86	ALA	0	-0.012	-0.019	17.402	0.383	0.383	0.000	0.000	0.000	0.000
83	D	87	VAL	0	-0.005	0.018	11.485	-0.579	-0.579	0.000	0.000	0.000	0.000
84	D	88	TYR	0	0.002	-0.029	12.535	0.655	0.655	0.000	0.000	0.000	0.000
85	D	89	TYR	0	-0.039	-0.030	8.309	-3.217	-3.217	0.000	0.000	0.000	0.000
86	D	91	ILE	0	-0.041	-0.032	6.066	-5.979	-5.979	0.000	0.000	0.000	0.000
87	D	92	LEU	0	0.030	0.017	3.051	1.725	2.414	0.075	-0.242	-0.523	0.000
88	D	93	PRO	0	-0.056	-0.012	4.014	-1.875	-1.636	-0.001	-0.066	-0.172	0.000
89	D	94	LEU	0	-0.004	0.001	6.748	0.202	0.202	0.000	0.000	0.000	0.000
90	D	95	ALA	0	0.046	0.017	8.400	0.806	0.806	0.000	0.000	0.000	0.000
91	D	96	GLY	0	0.034	0.029	11.687	0.344	0.344	0.000	0.000	0.000	0.000
92	D	97	GLY	0	0.012	0.008	13.992	-0.600	-0.600	0.000	0.000	0.000	0.000
93	D	98	THR	0	-0.007	-0.008	14.882	0.486	0.486	0.000	0.000	0.000	0.000
94	D	99	SER	0	-0.072	-0.040	11.877	-0.216	-0.216	0.000	0.000	0.000	0.000
95	D	100	TYR	0	0.028	-0.004	13.540	0.223	0.223	0.000	0.000	0.000	0.000
96	D	102	GLY	0	0.045	0.022	12.867	0.490	0.490	0.000	0.000	0.000	0.000
97	D	103	LYS	1	0.901	0.966	9.608	23.088	23.088	0.000	0.000	0.000	0.000
98	D	104	LEU	0	0.025	0.020	8.695	-1.056	-1.056	0.000	0.000	0.000	0.000
99	D	105	THR	0	-0.037	-0.032	5.244	2.089	2.089	0.000	0.000	0.000	0.000
100	D	106	PHE	0	0.026	0.021	6.112	-3.450	-3.450	0.000	0.000	0.000	0.000
101	D	107	GLY	0	-0.013	-0.002	4.116	-3.961	-3.839	-0.001	-0.032	-0.089	0.000
102	D	108	GLN	0	-0.017	-0.023	4.629	5.919	6.036	-0.001	-0.006	-0.110	0.000
103	D	109	GLY	0	0.004	0.003	6.093	5.281	5.281	0.000	0.000	0.000	0.000
104	D	110	THR	0	-0.062	-0.026	8.057	-1.352	-1.352	0.000	0.000	0.000	0.000
105	D	111	ILE	0	-0.005	-0.017	10.761	1.129	1.129	0.000	0.000	0.000	0.000
106	D	112	LEU	0	-0.033	-0.010	14.203	0.152	0.152	0.000	0.000	0.000	0.000
107	D	113	THR	0	-0.003	-0.001	16.953	0.342	0.342	0.000	0.000	0.000	0.000
108	D	114	VAL	0	-0.070	-0.040	20.412	-0.013	-0.013	0.000	0.000	0.000	0.000
109	D	115	HIS	0	-0.032	-0.035	22.717	0.829	0.829	0.000	0.000	0.000	0.000
110	D	116	PRO	0	0.015	0.012	26.500	0.041	0.041	0.000	0.000	0.000	0.000
111	D	117	ASN	0	-0.008	-0.003	30.030	-0.091	-0.091	0.000	0.000	0.000	0.000
112	D	118	ILE	0	-0.026	-0.013	32.446	0.258	0.258	0.000	0.000	0.000	0.000
113	D	119	GLN	0	-0.007	-0.001	35.244	0.204	0.204	0.000	0.000	0.000	0.000
114	D	120	ASN	0	-0.055	-0.042	38.393	0.206	0.206	0.000	0.000	0.000	0.000
115	D	121	PRO	0	-0.033	-0.010	36.827	0.036	0.036	0.000	0.000	0.000	0.000
116	D	122	ASP	-1	-0.913	-0.948	38.982	-7.194	-7.194	0.000	0.000	0.000	0.000
117	D	123	PRO	0	-0.042	-0.003	37.793	-0.044	-0.044	0.000	0.000	0.000	0.000
118	D	124	ALA	0	0.050	0.025	39.483	0.242	0.242	0.000	0.000	0.000	0.000
119	D	125	VAL	0	-0.029	-0.011	38.840	-0.261	-0.261	0.000	0.000	0.000	0.000
120	D	126	TYR	0	-0.001	0.002	41.161	0.342	0.342	0.000	0.000	0.000	0.000
121	D	127	GLN	0	0.031	0.008	42.088	-0.151	-0.151	0.000	0.000	0.000	0.000
122	D	128	LEU	0	-0.050	-0.021	41.000	0.150	0.150	0.000	0.000	0.000	0.000
123	D	129	ARG	1	0.897	0.941	44.712	6.340	6.340	0.000	0.000	0.000	0.000
124	D	130	ASP	-1	-0.798	-0.887	46.168	-6.938	-6.938	0.000	0.000	0.000	0.000
125	D	131	SER	0	-0.013	-0.010	45.270	0.146	0.146	0.000	0.000	0.000	0.000
126	D	132	LYS	1	0.956	0.960	47.191	6.065	6.065	0.000	0.000	0.000	0.000
127	D	133	SER	0	-0.005	0.002	45.507	0.081	0.081	0.000	0.000	0.000	0.000
128	D	134	SER	0	-0.050	-0.025	42.416	-0.141	-0.141	0.000	0.000	0.000	0.000
129	D	135	ASP	-1	-0.799	-0.878	43.510	-7.317	-7.317	0.000	0.000	0.000	0.000
130	D	136	LYS	1	0.832	0.906	38.869	7.852	7.852	0.000	0.000	0.000	0.000
131	D	137	SER	0	0.005	0.011	42.336	0.108	0.108	0.000	0.000	0.000	0.000
132	D	138	VAL	0	-0.018	-0.026	38.568	-0.209	-0.209	0.000	0.000	0.000	0.000
133	D	139	CYS	0	-0.008	-0.008	39.006	0.094	0.094	0.000	0.000	0.000	0.000
134	D	140	LEU	0	0.000	-0.011	36.524	-0.244	-0.244	0.000	0.000	0.000	0.000
135	D	141	PHE	0	0.007	0.022	33.360	0.194	0.194	0.000	0.000	0.000	0.000
136	D	142	THR	0	-0.021	-0.073	35.490	-0.384	-0.384	0.000	0.000	0.000	0.000
137	D	143	ASP	-1	-0.746	-0.822	36.435	-8.177	-8.177	0.000	0.000	0.000	0.000
138	D	144	PHE	0	0.004	0.022	30.605	0.074	0.074	0.000	0.000	0.000	0.000
139	D	145	ASP	-1	-0.794	-0.904	32.716	-9.890	-9.890	0.000	0.000	0.000	0.000
140	D	146	SER	0	0.026	-0.024	28.388	-0.038	-0.038	0.000	0.000	0.000	0.000
141	D	147	GLN	0	-0.047	-0.017	27.615	-0.492	-0.492	0.000	0.000	0.000	0.000
142	D	148	THR	0	-0.019	0.013	28.900	-0.146	-0.146	0.000	0.000	0.000	0.000
143	D	149	ASN	0	-0.046	-0.019	25.827	-0.484	-0.484	0.000	0.000	0.000	0.000
144	D	150	VAL	0	0.035	0.015	27.734	0.390	0.390	0.000	0.000	0.000	0.000
145	D	151	SER	0	-0.021	-0.008	27.342	-0.569	-0.569	0.000	0.000	0.000	0.000
146	D	152	GLN	0	-0.009	-0.012	26.255	0.511	0.511	0.000	0.000	0.000	0.000
147	D	153	SER	0	0.049	0.026	29.023	0.201	0.201	0.000	0.000	0.000	0.000
148	D	154	LYS	1	0.857	0.927	31.383	8.872	8.872	0.000	0.000	0.000	0.000
149	D	155	ASP	-1	-0.791	-0.889	33.494	-8.206	-8.206	0.000	0.000	0.000	0.000
150	D	156	SER	0	0.006	0.002	33.165	-0.270	-0.270	0.000	0.000	0.000	0.000
151	D	157	ASP	-1	-0.851	-0.911	34.205	-8.320	-8.320	0.000	0.000	0.000	0.000
152	D	158	VAL	0	-0.074	-0.010	35.247	0.194	0.194	0.000	0.000	0.000	0.000
153	D	159	TYR	0	-0.045	-0.009	31.803	-0.295	-0.295	0.000	0.000	0.000	0.000
154	D	160	ILE	0	0.033	0.005	30.950	0.278	0.278	0.000	0.000	0.000	0.000
155	D	161	THR	0	-0.039	0.000	28.745	-0.262	-0.262	0.000	0.000	0.000	0.000
156	D	162	ASP	-1	-0.869	-0.926	23.597	-12.836	-12.836	0.000	0.000	0.000	0.000
157	D	163	LYS	1	0.831	0.903	25.713	12.294	12.294	0.000	0.000	0.000	0.000
158	D	164	THR	0	-0.062	-0.031	26.473	-0.414	-0.414	0.000	0.000	0.000	0.000
159	D	165	VAL	0	0.021	0.009	27.617	0.312	0.312	0.000	0.000	0.000	0.000
160	D	166	LEU	0	-0.036	-0.004	30.090	-0.083	-0.083	0.000	0.000	0.000	0.000
161	D	167	ASP	-1	-0.776	-0.878	32.530	-9.323	-9.323	0.000	0.000	0.000	0.000
162	D	168	MET	0	-0.012	0.005	34.435	0.099	0.099	0.000	0.000	0.000	0.000
163	D	169	ARG	1	0.740	0.800	34.894	9.168	9.168	0.000	0.000	0.000	0.000
164	D	170	SER	0	-0.062	-0.029	38.077	0.064	0.064	0.000	0.000	0.000	0.000
165	D	171	MET	0	-0.034	-0.025	41.146	0.209	0.209	0.000	0.000	0.000	0.000
166	D	172	ASP	-1	-0.877	-0.907	37.438	-8.624	-8.624	0.000	0.000	0.000	0.000
167	D	173	PHE	0	0.003	0.011	38.481	-0.028	-0.028	0.000	0.000	0.000	0.000
168	D	174	LYS	1	0.847	0.907	32.014	9.692	9.692	0.000	0.000	0.000	0.000
169	D	175	SER	0	-0.013	-0.038	34.385	0.039	0.039	0.000	0.000	0.000	0.000
170	D	176	ASN	0	-0.029	-0.013	30.246	-0.561	-0.561	0.000	0.000	0.000	0.000
171	D	177	SER	0	-0.022	-0.010	31.714	0.357	0.357	0.000	0.000	0.000	0.000
172	D	178	ALA	0	0.029	0.011	31.010	-0.420	-0.420	0.000	0.000	0.000	0.000
173	D	179	VAL	0	-0.019	-0.008	32.532	0.383	0.383	0.000	0.000	0.000	0.000
174	D	180	ALA	0	0.028	0.019	33.421	-0.278	-0.278	0.000	0.000	0.000	0.000
175	D	181	TRP	0	-0.027	-0.014	32.332	0.276	0.276	0.000	0.000	0.000	0.000
176	D	182	SER	0	-0.012	-0.037	37.166	-0.118	-0.118	0.000	0.000	0.000	0.000
177	D	183	ASN	0	-0.039	-0.029	39.683	0.029	0.029	0.000	0.000	0.000	0.000
178	D	184	LYS	1	0.786	0.872	39.667	8.153	8.153	0.000	0.000	0.000	0.000
179	D	185	SER	0	-0.010	-0.012	43.666	0.019	0.019	0.000	0.000	0.000	0.000
180	D	186	ASP	-1	-0.943	-0.971	44.460	-6.810	-6.810	0.000	0.000	0.000	0.000
181	D	187	PHE	0	-0.033	-0.009	38.472	-0.117	-0.117	0.000	0.000	0.000	0.000
182	D	188	ALA	0	0.055	0.021	42.873	0.173	0.173	0.000	0.000	0.000	0.000
183	D	190	ALA	0	-0.008	-0.001	41.571	-0.127	-0.127	0.000	0.000	0.000	0.000
184	D	191	ASN	0	-0.028	-0.015	41.116	-0.167	-0.167	0.000	0.000	0.000	0.000
185	D	192	ALA	0	0.002	0.017	38.086	-0.208	-0.208	0.000	0.000	0.000	0.000
186	D	193	PHE	0	0.030	-0.002	33.637	-0.227	-0.227	0.000	0.000	0.000	0.000
187	D	194	ASN	0	0.060	0.024	35.782	-0.114	-0.114	0.000	0.000	0.000	0.000
188	D	195	ASN	0	-0.127	-0.059	30.615	0.227	0.227	0.000	0.000	0.000	0.000
189	D	196	SER	0	0.011	0.017	31.666	-0.490	-0.490	0.000	0.000	0.000	0.000
190	D	197	ILE	0	-0.010	0.001	30.915	0.269	0.269	0.000	0.000	0.000	0.000
191	D	198	ILE	0	-0.005	0.000	33.151	-0.233	-0.233	0.000	0.000	0.000	0.000
192	D	199	PRO	0	0.030	0.009	35.292	0.131	0.131	0.000	0.000	0.000	0.000
193	D	200	GLU	-1	-0.922	-0.946	37.999	-7.564	-7.564	0.000	0.000	0.000	0.000
194	D	201	ASP	-1	-0.951	-0.967	41.233	-7.254	-7.254	0.000	0.000	0.000	0.000
195	D	202	THR	0	-0.092	-0.055	39.459	-0.026	-0.026	0.000	0.000	0.000	0.000
196	D	203	PHE	0	0.016	-0.004	41.753	0.222	0.222	0.000	0.000	0.000	0.000
197	D	204	PHE	0	0.012	-0.007	40.647	-0.130	-0.130	0.000	0.000	0.000	0.000
198	D	205	PRO	0	-0.042	-0.011	45.610	0.185	0.185	0.000	0.000	0.000	0.000
199	D	206	SER	0	-0.037	-0.011	48.711	0.061	0.061	0.000	0.000	0.000	0.000

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