FMO DATABASE

FMODB ID: N963Q

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1999967.267816
FMO2-HF: Nuclear repulsion	1920723.138737
FMO2-HF: Total energy	-79244.129079
FMO2-MP2: Total energy	-79472.434668

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.
-93.202	-86.839	3.867	-4.298	-5.932	-0.038

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 : 0.913 / q_NPA : 0.956

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	-0.038	-0.028	2.316	-29.402	-24.500	3.826	-3.937	-4.791	-0.039
4	D	5	GLN	0	0.053	0.021	4.144	3.294	3.509	0.001	-0.064	-0.152	0.000
5	D	7	PRO	0	0.030	0.036	7.728	-2.218	-2.218	0.000	0.000	0.000	0.000
6	D	8	ASN	0	0.056	0.016	8.895	-3.123	-3.123	0.000	0.000	0.000	0.000
7	D	9	SER	0	-0.007	-0.004	10.622	-0.228	-0.228	0.000	0.000	0.000	0.000
8	D	10	MET	0	-0.055	-0.021	14.050	-0.205	-0.205	0.000	0.000	0.000	0.000
9	D	11	GLU	-1	-0.814	-0.897	16.933	-15.583	-15.583	0.000	0.000	0.000	0.000
10	D	12	SER	0	-0.049	-0.017	20.651	0.019	0.019	0.000	0.000	0.000	0.000
11	D	13	ASN	0	0.064	0.040	23.080	-0.066	-0.066	0.000	0.000	0.000	0.000
12	D	14	GLU	-1	-0.820	-0.913	26.535	-10.295	-10.295	0.000	0.000	0.000	0.000
13	D	15	GLU	-1	-0.989	-1.023	28.097	-9.260	-9.260	0.000	0.000	0.000	0.000
14	D	16	GLU	-1	-0.877	-0.921	25.838	-11.892	-11.892	0.000	0.000	0.000	0.000
15	D	17	PRO	0	-0.055	-0.016	24.606	-0.331	-0.331	0.000	0.000	0.000	0.000
16	D	18	VAL	0	0.029	0.000	18.569	-0.256	-0.256	0.000	0.000	0.000	0.000
17	D	19	HIS	0	-0.002	-0.004	18.334	-0.580	-0.580	0.000	0.000	0.000	0.000
18	D	20	LEU	0	0.046	0.012	13.711	-0.582	-0.582	0.000	0.000	0.000	0.000
19	D	21	PRO	0	-0.002	0.005	12.177	-0.568	-0.568	0.000	0.000	0.000	0.000
20	D	22	CYS	0	-0.050	-0.010	7.856	-0.800	-0.800	0.000	0.000	0.000	0.000
21	D	23	ASN	0	-0.008	0.005	6.511	5.882	5.882	0.000	0.000	0.000	0.000
22	D	24	HIS	0	0.025	0.009	4.674	-6.710	-6.619	-0.001	-0.029	-0.061	0.000
23	D	25	SER	0	-0.006	-0.001	4.464	2.510	2.693	-0.001	-0.009	-0.173	0.000
24	D	26	THR	0	0.006	-0.004	6.290	0.220	0.220	0.000	0.000	0.000	0.000
25	D	27	ILE	0	-0.031	0.012	6.366	-0.133	-0.133	0.000	0.000	0.000	0.000
26	D	28	SER	0	0.002	-0.022	8.825	1.796	1.796	0.000	0.000	0.000	0.000
27	D	29	GLY	0	-0.004	-0.004	11.960	-0.327	-0.327	0.000	0.000	0.000	0.000
28	D	30	THR	0	-0.003	-0.011	13.314	0.723	0.723	0.000	0.000	0.000	0.000
29	D	30	ASP	-1	-0.869	-0.896	8.860	-20.250	-20.250	0.000	0.000	0.000	0.000
30	D	31	TYR	0	-0.027	-0.022	10.620	0.616	0.616	0.000	0.000	0.000	0.000
31	D	32	ILE	0	0.024	0.018	7.668	-1.543	-1.543	0.000	0.000	0.000	0.000
32	D	33	HIS	0	-0.025	-0.041	9.979	1.983	1.983	0.000	0.000	0.000	0.000
33	D	34	TRP	0	0.037	0.021	10.651	-2.679	-2.679	0.000	0.000	0.000	0.000
34	D	35	TYR	0	-0.010	-0.003	12.655	1.729	1.729	0.000	0.000	0.000	0.000
35	D	36	ARG	1	0.811	0.897	13.375	13.590	13.590	0.000	0.000	0.000	0.000
36	D	37	GLN	0	-0.001	-0.005	14.431	-0.868	-0.868	0.000	0.000	0.000	0.000
37	D	38	LEU	0	0.028	0.025	16.588	-0.174	-0.174	0.000	0.000	0.000	0.000
38	D	39	PRO	0	0.041	0.001	19.623	-0.266	-0.266	0.000	0.000	0.000	0.000
39	D	40	SER	0	-0.011	-0.007	20.506	0.380	0.380	0.000	0.000	0.000	0.000
40	D	41	GLN	0	-0.009	0.027	20.579	0.848	0.848	0.000	0.000	0.000	0.000
41	D	42	GLY	0	0.000	0.002	18.862	-0.826	-0.826	0.000	0.000	0.000	0.000
42	D	43	PRO	0	-0.039	-0.040	14.847	0.278	0.278	0.000	0.000	0.000	0.000
43	D	44	GLU	-1	-0.855	-0.897	16.943	-13.598	-13.598	0.000	0.000	0.000	0.000
44	D	45	TYR	0	-0.045	-0.066	16.379	-0.675	-0.675	0.000	0.000	0.000	0.000
45	D	46	VAL	0	-0.033	0.003	16.681	0.676	0.676	0.000	0.000	0.000	0.000
46	D	47	ILE	0	-0.018	-0.017	16.458	0.961	0.961	0.000	0.000	0.000	0.000
47	D	48	HIS	0	0.020	0.042	14.094	-1.370	-1.370	0.000	0.000	0.000	0.000
48	D	49	GLY	0	0.019	0.008	14.113	1.130	1.130	0.000	0.000	0.000	0.000
49	D	50	LEU	0	0.054	0.037	13.624	-1.089	-1.089	0.000	0.000	0.000	0.000
50	D	51	THR	0	-0.003	-0.005	14.866	0.120	0.120	0.000	0.000	0.000	0.000
51	D	52	SER	0	0.038	0.030	17.217	-0.634	-0.634	0.000	0.000	0.000	0.000
52	D	54	ASN	0	-0.001	0.001	18.937	0.485	0.485	0.000	0.000	0.000	0.000
53	D	55	VAL	0	0.007	0.042	18.413	0.500	0.500	0.000	0.000	0.000	0.000
54	D	56	ASN	0	0.038	-0.018	20.728	-0.715	-0.715	0.000	0.000	0.000	0.000
55	D	57	ASN	0	-0.052	-0.019	21.351	0.502	0.502	0.000	0.000	0.000	0.000
56	D	58	ARG	1	0.935	0.958	25.178	11.159	11.159	0.000	0.000	0.000	0.000
57	D	61	MET	0	0.009	0.009	22.011	-0.069	-0.069	0.000	0.000	0.000	0.000
58	D	62	ALA	0	0.014	0.011	20.378	-0.138	-0.138	0.000	0.000	0.000	0.000
59	D	63	SER	0	0.032	0.004	21.095	0.622	0.622	0.000	0.000	0.000	0.000
60	D	64	LEU	0	-0.034	0.005	13.549	-0.816	-0.816	0.000	0.000	0.000	0.000
61	D	65	ALA	0	-0.026	-0.018	16.491	0.939	0.939	0.000	0.000	0.000	0.000
62	D	66	ILE	0	-0.032	-0.022	12.341	-1.287	-1.287	0.000	0.000	0.000	0.000
63	D	67	ALA	0	0.002	0.007	14.011	1.169	1.169	0.000	0.000	0.000	0.000
64	D	68	GLU	-1	-0.900	-0.961	15.206	-13.299	-13.299	0.000	0.000	0.000	0.000
65	D	69	ASP	-1	-0.882	-0.932	13.816	-19.057	-19.057	0.000	0.000	0.000	0.000
66	D	70	ARG	1	0.782	0.858	11.474	16.759	16.759	0.000	0.000	0.000	0.000
67	D	71	LYS	1	0.927	0.955	9.482	19.418	19.418	0.000	0.000	0.000	0.000
68	D	72	SER	0	-0.012	0.002	9.725	-1.936	-1.936	0.000	0.000	0.000	0.000
69	D	73	SER	0	0.028	-0.015	10.125	2.522	2.522	0.000	0.000	0.000	0.000
70	D	74	THR	0	-0.072	-0.051	12.364	-0.818	-0.818	0.000	0.000	0.000	0.000
71	D	75	LEU	0	-0.008	0.025	15.118	0.935	0.935	0.000	0.000	0.000	0.000
72	D	76	ILE	0	0.007	-0.014	16.570	-0.015	-0.015	0.000	0.000	0.000	0.000
73	D	77	LEU	0	0.016	0.008	18.992	0.429	0.429	0.000	0.000	0.000	0.000
74	D	78	HIS	0	0.003	0.002	21.815	0.136	0.136	0.000	0.000	0.000	0.000
75	D	79	ARG	1	0.907	0.957	25.464	10.365	10.365	0.000	0.000	0.000	0.000
76	D	80	ALA	0	0.031	0.045	23.239	0.065	0.065	0.000	0.000	0.000	0.000
77	D	81	THR	0	-0.005	0.007	25.000	0.620	0.620	0.000	0.000	0.000	0.000
78	D	82	LEU	0	0.125	0.041	24.962	-0.453	-0.453	0.000	0.000	0.000	0.000
79	D	83	ARG	1	0.904	0.948	24.629	11.587	11.587	0.000	0.000	0.000	0.000
80	D	84	ASP	-1	-0.834	-0.906	21.495	-13.599	-13.599	0.000	0.000	0.000	0.000
81	D	85	ALA	0	0.028	0.047	20.024	-0.970	-0.970	0.000	0.000	0.000	0.000
82	D	86	ALA	0	-0.012	-0.024	17.366	0.367	0.367	0.000	0.000	0.000	0.000
83	D	87	VAL	0	-0.006	0.025	11.489	-0.502	-0.502	0.000	0.000	0.000	0.000
84	D	88	TYR	0	-0.011	-0.041	12.689	0.684	0.684	0.000	0.000	0.000	0.000
85	D	89	TYR	0	-0.036	-0.034	8.059	-3.015	-3.015	0.000	0.000	0.000	0.000
86	D	91	ILE	0	-0.029	-0.026	6.255	-5.150	-5.150	0.000	0.000	0.000	0.000
87	D	92	LEU	0	0.032	0.015	3.040	1.340	1.911	0.045	-0.209	-0.406	0.001
88	D	93	PRO	0	-0.063	-0.016	4.945	-0.290	-0.141	-0.001	-0.003	-0.145	0.000
89	D	94	LEU	0	0.002	0.005	7.636	0.128	0.128	0.000	0.000	0.000	0.000
90	D	95	ALA	0	0.043	0.014	8.855	0.786	0.786	0.000	0.000	0.000	0.000
91	D	96	GLY	0	0.029	0.024	12.214	0.262	0.262	0.000	0.000	0.000	0.000
92	D	97	GLY	0	0.005	-0.007	14.090	-0.624	-0.624	0.000	0.000	0.000	0.000
93	D	98	THR	0	-0.006	-0.007	14.640	0.646	0.646	0.000	0.000	0.000	0.000
94	D	99	SER	0	-0.077	-0.026	12.297	-0.260	-0.260	0.000	0.000	0.000	0.000
95	D	100	TYR	0	0.050	0.004	13.717	0.282	0.282	0.000	0.000	0.000	0.000
96	D	102	GLY	0	0.047	0.022	13.602	0.478	0.478	0.000	0.000	0.000	0.000
97	D	103	LYS	1	0.901	0.961	9.761	23.293	23.293	0.000	0.000	0.000	0.000
98	D	104	LEU	0	0.019	0.019	9.323	-0.803	-0.803	0.000	0.000	0.000	0.000
99	D	105	THR	0	-0.031	-0.021	5.171	0.950	0.950	0.000	0.000	0.000	0.000
100	D	106	PHE	0	0.014	0.014	6.127	-2.535	-2.535	0.000	0.000	0.000	0.000
101	D	107	GLY	0	-0.016	-0.006	3.853	-4.530	-4.402	-0.001	-0.039	-0.089	0.000
102	D	108	GLN	0	0.001	-0.012	4.413	4.461	4.585	-0.001	-0.008	-0.115	0.000
103	D	109	GLY	0	-0.005	0.000	6.033	4.968	4.968	0.000	0.000	0.000	0.000
104	D	110	THR	0	-0.071	-0.032	8.089	-1.249	-1.249	0.000	0.000	0.000	0.000
105	D	111	ILE	0	0.001	-0.012	10.987	1.115	1.115	0.000	0.000	0.000	0.000
106	D	112	LEU	0	-0.035	-0.009	14.300	0.167	0.167	0.000	0.000	0.000	0.000
107	D	113	THR	0	0.014	0.010	17.187	0.332	0.332	0.000	0.000	0.000	0.000
108	D	114	VAL	0	-0.065	-0.038	20.602	-0.005	-0.005	0.000	0.000	0.000	0.000
109	D	115	HIS	0	-0.048	-0.040	22.933	0.806	0.806	0.000	0.000	0.000	0.000
110	D	116	PRO	0	-0.007	0.004	26.765	0.055	0.055	0.000	0.000	0.000	0.000
111	D	117	ASN	0	0.003	-0.011	30.294	-0.166	-0.166	0.000	0.000	0.000	0.000
112	D	118	ILE	0	-0.034	-0.017	32.794	0.251	0.251	0.000	0.000	0.000	0.000
113	D	119	GLN	0	-0.013	-0.011	35.541	0.265	0.265	0.000	0.000	0.000	0.000
114	D	120	ASN	0	-0.046	-0.031	38.740	0.177	0.177	0.000	0.000	0.000	0.000
115	D	121	PRO	0	-0.040	-0.013	37.204	0.030	0.030	0.000	0.000	0.000	0.000
116	D	122	ASP	-1	-0.906	-0.947	39.283	-7.154	-7.154	0.000	0.000	0.000	0.000
117	D	123	PRO	0	-0.042	-0.002	38.057	-0.051	-0.051	0.000	0.000	0.000	0.000
118	D	124	ALA	0	0.061	0.029	39.719	0.231	0.231	0.000	0.000	0.000	0.000
119	D	125	VAL	0	-0.026	-0.006	38.995	-0.263	-0.263	0.000	0.000	0.000	0.000
120	D	126	TYR	0	0.005	0.000	41.316	0.320	0.320	0.000	0.000	0.000	0.000
121	D	127	GLN	0	0.050	0.014	42.203	-0.167	-0.167	0.000	0.000	0.000	0.000
122	D	128	LEU	0	-0.057	-0.027	41.312	0.148	0.148	0.000	0.000	0.000	0.000
123	D	129	ARG	1	0.890	0.937	44.802	6.317	6.317	0.000	0.000	0.000	0.000
124	D	130	ASP	-1	-0.841	-0.913	46.214	-6.880	-6.880	0.000	0.000	0.000	0.000
125	D	131	SER	0	-0.028	-0.020	45.297	0.145	0.145	0.000	0.000	0.000	0.000
126	D	132	LYS	1	0.954	0.958	47.197	6.017	6.017	0.000	0.000	0.000	0.000
127	D	133	SER	0	-0.025	-0.005	45.947	0.053	0.053	0.000	0.000	0.000	0.000
128	D	134	SER	0	-0.019	-0.010	42.598	-0.154	-0.154	0.000	0.000	0.000	0.000
129	D	135	ASP	-1	-0.872	-0.926	44.504	-6.860	-6.860	0.000	0.000	0.000	0.000
130	D	136	LYS	1	0.841	0.921	37.874	8.112	8.112	0.000	0.000	0.000	0.000
131	D	137	SER	0	0.026	0.042	42.335	0.087	0.087	0.000	0.000	0.000	0.000
132	D	138	VAL	0	0.001	-0.026	38.752	-0.207	-0.207	0.000	0.000	0.000	0.000
133	D	139	CYS	0	-0.008	-0.004	39.110	0.094	0.094	0.000	0.000	0.000	0.000
134	D	140	LEU	0	-0.001	-0.010	36.742	-0.248	-0.248	0.000	0.000	0.000	0.000
135	D	141	PHE	0	0.005	0.022	33.677	0.190	0.190	0.000	0.000	0.000	0.000
136	D	142	THR	0	-0.009	-0.054	35.662	-0.388	-0.388	0.000	0.000	0.000	0.000
137	D	143	ASP	-1	-0.819	-0.899	36.667	-8.042	-8.042	0.000	0.000	0.000	0.000
138	D	144	PHE	0	-0.014	0.012	30.878	0.066	0.066	0.000	0.000	0.000	0.000
139	D	145	ASP	-1	-0.798	-0.913	33.148	-9.771	-9.771	0.000	0.000	0.000	0.000
140	D	146	SER	0	0.015	-0.030	28.655	-0.074	-0.074	0.000	0.000	0.000	0.000
141	D	147	GLN	0	-0.051	-0.015	27.689	-0.495	-0.495	0.000	0.000	0.000	0.000
142	D	148	THR	0	-0.008	0.018	29.169	-0.131	-0.131	0.000	0.000	0.000	0.000
143	D	149	ASN	0	-0.050	-0.020	26.071	-0.541	-0.541	0.000	0.000	0.000	0.000
144	D	150	VAL	0	0.025	0.008	27.899	0.384	0.384	0.000	0.000	0.000	0.000
145	D	151	SER	0	-0.034	-0.018	27.464	-0.533	-0.533	0.000	0.000	0.000	0.000
146	D	152	GLN	0	-0.006	-0.004	26.230	0.412	0.412	0.000	0.000	0.000	0.000
147	D	153	SER	0	0.057	0.035	29.050	0.205	0.205	0.000	0.000	0.000	0.000
148	D	154	LYS	1	0.909	0.956	31.356	8.730	8.730	0.000	0.000	0.000	0.000
149	D	155	ASP	-1	-0.829	-0.922	33.462	-8.233	-8.233	0.000	0.000	0.000	0.000
150	D	156	SER	0	-0.009	-0.012	33.067	-0.276	-0.276	0.000	0.000	0.000	0.000
151	D	157	ASP	-1	-0.908	-0.948	34.101	-8.344	-8.344	0.000	0.000	0.000	0.000
152	D	158	VAL	0	-0.096	-0.037	35.103	0.200	0.200	0.000	0.000	0.000	0.000
153	D	159	TYR	0	-0.025	-0.004	31.644	-0.229	-0.229	0.000	0.000	0.000	0.000
154	D	160	ILE	0	0.028	-0.001	30.935	0.285	0.285	0.000	0.000	0.000	0.000
155	D	161	THR	0	-0.034	-0.004	28.784	-0.243	-0.243	0.000	0.000	0.000	0.000
156	D	162	ASP	-1	-0.873	-0.922	23.974	-12.680	-12.680	0.000	0.000	0.000	0.000
157	D	163	LYS	1	0.847	0.911	26.166	12.048	12.048	0.000	0.000	0.000	0.000
158	D	164	THR	0	-0.069	-0.030	26.673	-0.406	-0.406	0.000	0.000	0.000	0.000
159	D	165	VAL	0	0.029	0.006	27.857	0.302	0.302	0.000	0.000	0.000	0.000
160	D	166	LEU	0	-0.032	0.001	30.166	-0.098	-0.098	0.000	0.000	0.000	0.000
161	D	167	ASP	-1	-0.786	-0.889	32.594	-9.187	-9.187	0.000	0.000	0.000	0.000
162	D	168	MET	0	-0.007	0.007	34.478	0.100	0.100	0.000	0.000	0.000	0.000
163	D	169	ARG	1	0.771	0.841	35.040	9.002	9.002	0.000	0.000	0.000	0.000
164	D	170	SER	0	-0.071	-0.035	38.152	0.072	0.072	0.000	0.000	0.000	0.000
165	D	171	MET	0	-0.020	-0.016	41.245	0.195	0.195	0.000	0.000	0.000	0.000
166	D	172	ASP	-1	-0.908	-0.943	37.940	-8.403	-8.403	0.000	0.000	0.000	0.000
167	D	173	PHE	0	0.022	0.018	38.681	-0.032	-0.032	0.000	0.000	0.000	0.000
168	D	174	LYS	1	0.868	0.937	31.605	9.529	9.529	0.000	0.000	0.000	0.000
169	D	175	SER	0	0.030	0.022	34.543	0.052	0.052	0.000	0.000	0.000	0.000
170	D	176	ASN	0	-0.015	-0.003	30.338	-0.533	-0.533	0.000	0.000	0.000	0.000
171	D	177	SER	0	-0.011	-0.010	31.928	0.333	0.333	0.000	0.000	0.000	0.000
172	D	178	ALA	0	0.015	0.009	31.178	-0.413	-0.413	0.000	0.000	0.000	0.000
173	D	179	VAL	0	-0.013	-0.003	32.667	0.375	0.375	0.000	0.000	0.000	0.000
174	D	180	ALA	0	0.018	0.015	33.485	-0.282	-0.282	0.000	0.000	0.000	0.000
175	D	181	TRP	0	-0.026	-0.018	32.338	0.303	0.303	0.000	0.000	0.000	0.000
176	D	182	SER	0	-0.017	-0.026	37.149	-0.113	-0.113	0.000	0.000	0.000	0.000
177	D	183	ASN	0	0.012	0.004	39.650	0.053	0.053	0.000	0.000	0.000	0.000
178	D	184	LYS	1	0.901	0.970	40.119	8.034	8.034	0.000	0.000	0.000	0.000
179	D	185	SER	0	0.032	0.006	43.606	0.005	0.005	0.000	0.000	0.000	0.000
180	D	186	ASP	-1	-0.973	-0.981	44.398	-6.817	-6.817	0.000	0.000	0.000	0.000
181	D	187	PHE	0	-0.034	-0.017	38.360	-0.123	-0.123	0.000	0.000	0.000	0.000
182	D	188	ALA	0	0.050	0.018	42.885	0.176	0.176	0.000	0.000	0.000	0.000
183	D	190	ALA	0	-0.003	0.001	41.669	-0.124	-0.124	0.000	0.000	0.000	0.000
184	D	191	ASN	0	-0.019	-0.025	41.181	-0.208	-0.208	0.000	0.000	0.000	0.000
185	D	192	ALA	0	0.005	0.023	38.093	-0.209	-0.209	0.000	0.000	0.000	0.000
186	D	193	PHE	0	0.018	-0.007	33.663	-0.241	-0.241	0.000	0.000	0.000	0.000
187	D	194	ASN	0	0.047	0.025	35.890	-0.101	-0.101	0.000	0.000	0.000	0.000
188	D	195	ASN	0	-0.179	-0.100	30.212	0.175	0.175	0.000	0.000	0.000	0.000
189	D	196	SER	0	0.027	0.033	31.798	-0.485	-0.485	0.000	0.000	0.000	0.000
190	D	197	ILE	0	0.000	0.009	31.097	0.266	0.266	0.000	0.000	0.000	0.000
191	D	198	ILE	0	-0.016	-0.005	33.346	-0.230	-0.230	0.000	0.000	0.000	0.000
192	D	199	PRO	0	0.017	0.005	35.601	0.120	0.120	0.000	0.000	0.000	0.000
193	D	200	GLU	-1	-0.913	-0.943	38.232	-7.435	-7.435	0.000	0.000	0.000	0.000
194	D	201	ASP	-1	-0.941	-0.960	41.455	-7.139	-7.139	0.000	0.000	0.000	0.000
195	D	202	THR	0	-0.093	-0.059	39.661	-0.032	-0.032	0.000	0.000	0.000	0.000
196	D	203	PHE	0	0.021	-0.002	41.968	0.210	0.210	0.000	0.000	0.000	0.000
197	D	204	PHE	0	0.006	-0.010	40.843	-0.137	-0.137	0.000	0.000	0.000	0.000
198	D	205	PRO	0	-0.046	-0.011	45.715	0.179	0.179	0.000	0.000	0.000	0.000
199	D	206	SER	0	-0.025	-0.008	48.874	0.007	0.007	0.000	0.000	0.000	0.000

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