FMO DATABASE

FMODB ID: L7JY9

Calculation Name: 3MCA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MCA

Chain ID: A

ChEMBL ID:

UniProt ID: Q9USL5

Base Structure: X-ray

Registration Date: 2023-09-26

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	377
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5935743.299102
FMO2-HF: Nuclear repulsion	5790511.048584
FMO2-HF: Total energy	-145232.250518
FMO2-MP2: Total energy	-145660.529337

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:155:LYS)

Summations of interaction energy for fragment #1(A:155: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.
-39.919	-38.483	-0.007	-0.721	-0.708	-0.001

Interaction energy analysis for fragmet #1(A:155:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.935 / q_NPA : 0.937

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	157	GLN	0	-0.004	-0.007	3.621	-4.826	-3.390	-0.007	-0.721	-0.708	-0.001
4	A	158	ASN	0	-0.015	-0.009	6.465	0.222	0.222	0.000	0.000	0.000	0.000
5	A	159	PRO	0	-0.027	0.014	9.525	0.170	0.170	0.000	0.000	0.000	0.000
6	A	160	THR	0	-0.010	0.002	12.844	-0.177	-0.177	0.000	0.000	0.000	0.000
7	A	161	ASP	-1	-0.773	-0.915	14.747	-12.685	-12.685	0.000	0.000	0.000	0.000
8	A	162	LEU	0	-0.025	-0.014	18.306	0.017	0.017	0.000	0.000	0.000	0.000
9	A	163	VAL	0	-0.032	-0.016	21.599	0.113	0.113	0.000	0.000	0.000	0.000
10	A	164	SER	0	-0.044	-0.035	25.017	0.119	0.119	0.000	0.000	0.000	0.000
11	A	165	VAL	0	0.013	0.017	27.463	0.175	0.175	0.000	0.000	0.000	0.000
12	A	166	PRO	0	0.031	0.024	28.883	-0.254	-0.254	0.000	0.000	0.000	0.000
13	A	167	GLU	-1	-0.792	-0.897	30.424	-8.342	-8.342	0.000	0.000	0.000	0.000
14	A	168	ILE	0	-0.026	-0.007	31.978	0.197	0.197	0.000	0.000	0.000	0.000
15	A	169	PHE	0	0.004	-0.009	35.199	0.215	0.215	0.000	0.000	0.000	0.000
16	A	170	GLU	-1	-0.728	-0.846	36.976	-7.324	-7.324	0.000	0.000	0.000	0.000
17	A	171	GLN	0	-0.015	0.002	39.168	0.154	0.154	0.000	0.000	0.000	0.000
18	A	172	SER	0	-0.061	-0.030	40.962	0.158	0.158	0.000	0.000	0.000	0.000
19	A	173	ASN	0	-0.053	-0.024	42.903	0.093	0.093	0.000	0.000	0.000	0.000
20	A	174	PRO	0	0.004	0.029	39.780	0.132	0.132	0.000	0.000	0.000	0.000
21	A	175	LYS	1	0.846	0.919	42.972	6.141	6.141	0.000	0.000	0.000	0.000
22	A	176	PRO	0	-0.026	-0.012	41.249	-0.145	-0.145	0.000	0.000	0.000	0.000
23	A	177	VAL	0	0.046	0.014	39.944	0.118	0.118	0.000	0.000	0.000	0.000
24	A	178	VAL	0	-0.027	-0.019	40.614	-0.177	-0.177	0.000	0.000	0.000	0.000
25	A	179	HIS	0	-0.002	0.004	38.891	0.079	0.079	0.000	0.000	0.000	0.000
26	A	180	LEU	0	0.051	0.012	42.501	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	181	VAL	0	-0.034	-0.015	44.773	-0.072	-0.072	0.000	0.000	0.000	0.000
28	A	182	VAL	0	0.077	0.051	46.609	0.077	0.077	0.000	0.000	0.000	0.000
29	A	183	THR	0	-0.022	-0.010	49.214	0.079	0.079	0.000	0.000	0.000	0.000
30	A	184	GLY	0	0.042	0.001	51.639	0.091	0.091	0.000	0.000	0.000	0.000
31	A	185	HIS	0	-0.008	0.001	55.120	-0.080	-0.080	0.000	0.000	0.000	0.000
32	A	186	VAL	0	0.023	0.021	57.189	-0.017	-0.017	0.000	0.000	0.000	0.000
33	A	187	ASP	-1	-0.816	-0.902	59.012	-4.921	-4.921	0.000	0.000	0.000	0.000
34	A	188	SER	0	-0.112	-0.061	58.345	0.077	0.077	0.000	0.000	0.000	0.000
35	A	189	GLY	0	0.044	0.012	60.862	0.010	0.010	0.000	0.000	0.000	0.000
36	A	190	LYS	1	0.844	0.934	52.916	5.770	5.770	0.000	0.000	0.000	0.000
37	A	191	SER	0	0.055	0.015	56.301	-0.062	-0.062	0.000	0.000	0.000	0.000
38	A	192	THR	0	-0.007	-0.001	57.344	-0.022	-0.022	0.000	0.000	0.000	0.000
39	A	193	MET	0	-0.025	-0.003	55.412	0.070	0.070	0.000	0.000	0.000	0.000
40	A	194	LEU	0	0.009	0.008	52.037	0.000	0.000	0.000	0.000	0.000	0.000
41	A	195	GLY	0	0.026	0.018	55.653	-0.017	-0.017	0.000	0.000	0.000	0.000
42	A	196	ARG	1	0.804	0.899	58.064	4.818	4.818	0.000	0.000	0.000	0.000
43	A	197	ILE	0	-0.003	-0.010	54.245	0.030	0.030	0.000	0.000	0.000	0.000
44	A	198	MET	0	0.008	-0.003	52.048	-0.020	-0.020	0.000	0.000	0.000	0.000
45	A	199	PHE	0	-0.035	-0.005	56.195	0.009	0.009	0.000	0.000	0.000	0.000
46	A	200	GLU	-1	-0.780	-0.889	59.881	-4.884	-4.884	0.000	0.000	0.000	0.000
47	A	201	LEU	0	-0.067	-0.028	53.532	0.010	0.010	0.000	0.000	0.000	0.000
48	A	202	GLY	0	-0.025	0.003	56.640	-0.078	-0.078	0.000	0.000	0.000	0.000
49	A	203	GLU	-1	-0.957	-0.974	58.716	-4.693	-4.693	0.000	0.000	0.000	0.000
50	A	204	ILE	0	-0.078	-0.034	58.774	-0.098	-0.098	0.000	0.000	0.000	0.000
51	A	259	ILE	0	-0.074	-0.046	42.718	0.010	0.010	0.000	0.000	0.000	0.000
52	A	260	GLY	0	0.003	-0.007	46.159	0.102	0.102	0.000	0.000	0.000	0.000
53	A	261	ASP	-1	-0.839	-0.897	44.856	-6.698	-6.698	0.000	0.000	0.000	0.000
54	A	262	ALA	0	0.064	0.024	47.995	0.111	0.111	0.000	0.000	0.000	0.000
55	A	263	PRO	0	-0.004	0.005	49.364	-0.070	-0.070	0.000	0.000	0.000	0.000
56	A	264	GLY	0	0.042	0.011	50.076	0.129	0.129	0.000	0.000	0.000	0.000
57	A	265	HIS	0	-0.101	-0.050	50.671	0.086	0.086	0.000	0.000	0.000	0.000
58	A	266	ARG	1	0.839	0.944	46.112	6.085	6.085	0.000	0.000	0.000	0.000
59	A	267	ASP	-1	-0.812	-0.904	44.855	-6.228	-6.228	0.000	0.000	0.000	0.000
60	A	268	PHE	0	-0.014	-0.014	45.059	-0.176	-0.176	0.000	0.000	0.000	0.000
61	A	269	ILE	0	0.022	0.032	41.001	0.066	0.066	0.000	0.000	0.000	0.000
62	A	270	SER	0	-0.081	-0.054	44.537	-0.039	-0.039	0.000	0.000	0.000	0.000
63	A	271	GLY	0	0.068	0.026	44.061	-0.065	-0.065	0.000	0.000	0.000	0.000
64	A	272	MET	0	-0.072	-0.046	44.123	0.170	0.170	0.000	0.000	0.000	0.000
65	A	273	ILE	0	0.029	0.008	40.983	-0.189	-0.189	0.000	0.000	0.000	0.000
66	A	274	ALA	0	-0.024	0.002	43.627	0.107	0.107	0.000	0.000	0.000	0.000
67	A	282	ALA	0	0.008	-0.002	35.641	0.029	0.029	0.000	0.000	0.000	0.000
68	A	283	VAL	0	0.003	0.019	37.020	-0.020	-0.020	0.000	0.000	0.000	0.000
69	A	284	LEU	0	-0.003	0.011	38.161	-0.066	-0.066	0.000	0.000	0.000	0.000
70	A	285	VAL	0	0.017	0.010	41.328	0.028	0.028	0.000	0.000	0.000	0.000
71	A	286	VAL	0	-0.007	-0.010	45.030	-0.049	-0.049	0.000	0.000	0.000	0.000
72	A	287	ASP	-1	-0.788	-0.884	47.837	-5.718	-5.718	0.000	0.000	0.000	0.000
73	A	288	SER	0	-0.037	-0.022	51.471	-0.036	-0.036	0.000	0.000	0.000	0.000
74	A	289	SER	0	-0.006	0.006	53.986	0.116	0.116	0.000	0.000	0.000	0.000
75	A	290	GLN	0	0.000	-0.021	57.104	0.051	0.051	0.000	0.000	0.000	0.000
76	A	291	ASN	0	0.076	0.035	60.208	0.045	0.045	0.000	0.000	0.000	0.000
77	A	292	ASN	0	-0.018	-0.003	63.888	0.027	0.027	0.000	0.000	0.000	0.000
78	A	293	PHE	0	0.024	0.023	64.263	0.008	0.008	0.000	0.000	0.000	0.000
79	A	294	GLU	-1	-0.809	-0.906	69.556	-4.405	-4.405	0.000	0.000	0.000	0.000
80	A	295	ARG	1	0.709	0.844	61.783	4.892	4.892	0.000	0.000	0.000	0.000
81	A	296	GLY	0	-0.003	0.009	66.658	-0.040	-0.040	0.000	0.000	0.000	0.000
82	A	297	PHE	0	0.003	0.002	66.541	-0.060	-0.060	0.000	0.000	0.000	0.000
83	A	298	LEU	0	-0.002	-0.005	61.913	-0.101	-0.101	0.000	0.000	0.000	0.000
84	A	299	GLU	-1	-0.771	-0.891	59.294	-5.123	-5.123	0.000	0.000	0.000	0.000
85	A	300	ASN	0	-0.015	-0.006	59.386	-0.103	-0.103	0.000	0.000	0.000	0.000
86	A	301	GLY	0	0.068	0.042	57.608	0.054	0.054	0.000	0.000	0.000	0.000
87	A	302	GLN	0	0.001	-0.006	52.055	-0.039	-0.039	0.000	0.000	0.000	0.000
88	A	303	THR	0	0.051	0.032	51.973	-0.074	-0.074	0.000	0.000	0.000	0.000
89	A	304	ARG	1	0.865	0.922	52.488	5.319	5.319	0.000	0.000	0.000	0.000
90	A	305	GLU	-1	-0.786	-0.884	48.499	-6.455	-6.455	0.000	0.000	0.000	0.000
91	A	306	HIS	0	0.008	0.005	47.922	-0.069	-0.069	0.000	0.000	0.000	0.000
92	A	307	ALA	0	0.051	0.027	47.670	-0.110	-0.110	0.000	0.000	0.000	0.000
93	A	308	TYR	0	0.003	0.000	47.860	-0.020	-0.020	0.000	0.000	0.000	0.000
94	A	309	LEU	0	0.005	0.004	41.857	-0.128	-0.128	0.000	0.000	0.000	0.000
95	A	310	LEU	0	0.000	-0.015	43.225	-0.169	-0.169	0.000	0.000	0.000	0.000
96	A	311	ARG	1	0.822	0.913	44.623	6.286	6.286	0.000	0.000	0.000	0.000
97	A	312	ALA	0	-0.041	-0.019	42.112	-0.105	-0.105	0.000	0.000	0.000	0.000
98	A	313	LEU	0	-0.029	0.000	37.704	-0.234	-0.234	0.000	0.000	0.000	0.000
99	A	314	GLY	0	0.041	0.012	38.785	0.158	0.158	0.000	0.000	0.000	0.000
100	A	315	ILE	0	-0.048	0.004	40.049	-0.105	-0.105	0.000	0.000	0.000	0.000
101	A	316	SER	0	-0.009	-0.012	42.791	0.030	0.030	0.000	0.000	0.000	0.000
102	A	317	GLU	-1	-0.858	-0.912	45.156	-6.040	-6.040	0.000	0.000	0.000	0.000
103	A	318	ILE	0	-0.026	-0.004	47.861	-0.071	-0.071	0.000	0.000	0.000	0.000
104	A	319	VAL	0	0.048	0.035	50.764	0.074	0.074	0.000	0.000	0.000	0.000
105	A	320	VAL	0	-0.040	-0.034	53.455	-0.041	-0.041	0.000	0.000	0.000	0.000
106	A	321	SER	0	0.023	-0.004	55.486	0.114	0.114	0.000	0.000	0.000	0.000
107	A	322	VAL	0	-0.054	-0.032	58.105	0.004	0.004	0.000	0.000	0.000	0.000
108	A	323	ASN	0	0.044	0.022	60.011	0.138	0.138	0.000	0.000	0.000	0.000
109	A	324	LYS	1	0.896	0.943	62.991	4.843	4.843	0.000	0.000	0.000	0.000
110	A	325	LEU	0	0.034	0.018	65.524	0.045	0.045	0.000	0.000	0.000	0.000
111	A	326	ASP	-1	-0.773	-0.845	68.398	-4.477	-4.477	0.000	0.000	0.000	0.000
112	A	327	LEU	0	-0.037	-0.029	69.435	0.071	0.071	0.000	0.000	0.000	0.000
113	A	328	MET	0	-0.043	-0.006	70.522	0.044	0.044	0.000	0.000	0.000	0.000
114	A	329	SER	0	0.019	0.012	72.930	0.025	0.025	0.000	0.000	0.000	0.000
115	A	330	TRP	0	-0.018	-0.018	66.774	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	331	SER	0	-0.003	-0.006	71.845	-0.016	-0.016	0.000	0.000	0.000	0.000
117	A	332	GLU	-1	-0.820	-0.904	69.457	-4.477	-4.477	0.000	0.000	0.000	0.000
118	A	333	ASP	-1	-0.902	-0.961	69.968	-4.255	-4.255	0.000	0.000	0.000	0.000
119	A	334	ARG	1	0.788	0.872	68.321	4.470	4.470	0.000	0.000	0.000	0.000
120	A	335	PHE	0	0.031	-0.002	62.699	-0.081	-0.081	0.000	0.000	0.000	0.000
121	A	336	GLN	0	-0.022	-0.030	65.767	-0.151	-0.151	0.000	0.000	0.000	0.000
122	A	337	GLU	-1	-0.867	-0.911	66.472	-4.559	-4.559	0.000	0.000	0.000	0.000
123	A	338	ILE	0	0.002	0.002	61.650	-0.073	-0.073	0.000	0.000	0.000	0.000
124	A	339	LYS	1	0.877	0.937	61.766	4.709	4.709	0.000	0.000	0.000	0.000
125	A	340	ASN	0	-0.023	0.001	61.609	-0.129	-0.129	0.000	0.000	0.000	0.000
126	A	341	ILE	0	0.009	0.015	62.178	-0.076	-0.076	0.000	0.000	0.000	0.000
127	A	342	VAL	0	0.025	0.010	57.377	-0.087	-0.087	0.000	0.000	0.000	0.000
128	A	343	SER	0	-0.017	-0.021	57.690	-0.136	-0.136	0.000	0.000	0.000	0.000
129	A	344	ASP	-1	-0.834	-0.904	57.607	-5.098	-5.098	0.000	0.000	0.000	0.000
130	A	345	PHE	0	-0.034	-0.028	53.260	-0.083	-0.083	0.000	0.000	0.000	0.000
131	A	346	LEU	0	-0.005	-0.019	52.480	-0.118	-0.118	0.000	0.000	0.000	0.000
132	A	347	ILE	0	0.002	0.018	52.798	-0.113	-0.113	0.000	0.000	0.000	0.000
133	A	348	LYS	1	0.804	0.890	54.228	4.974	4.974	0.000	0.000	0.000	0.000
134	A	349	MET	0	-0.048	-0.006	54.994	-0.050	-0.050	0.000	0.000	0.000	0.000
135	A	350	VAL	0	-0.037	-0.028	49.285	-0.129	-0.129	0.000	0.000	0.000	0.000
136	A	351	GLY	0	0.019	0.024	49.681	0.058	0.058	0.000	0.000	0.000	0.000
137	A	352	PHE	0	-0.031	-0.006	46.835	-0.117	-0.117	0.000	0.000	0.000	0.000
138	A	353	LYS	1	0.953	0.973	47.156	6.338	6.338	0.000	0.000	0.000	0.000
139	A	354	THR	0	0.048	0.001	51.972	-0.037	-0.037	0.000	0.000	0.000	0.000
140	A	355	SER	0	-0.041	-0.027	51.268	0.054	0.054	0.000	0.000	0.000	0.000
141	A	356	ASN	0	-0.042	-0.027	49.022	-0.025	-0.025	0.000	0.000	0.000	0.000
142	A	357	VAL	0	0.005	0.006	51.141	-0.090	-0.090	0.000	0.000	0.000	0.000
143	A	358	HIS	0	-0.006	-0.001	50.978	0.223	0.223	0.000	0.000	0.000	0.000
144	A	359	PHE	0	-0.002	-0.009	55.597	-0.014	-0.014	0.000	0.000	0.000	0.000
145	A	360	VAL	0	0.016	0.008	57.530	0.040	0.040	0.000	0.000	0.000	0.000
146	A	361	PRO	0	-0.030	0.009	60.239	-0.024	-0.024	0.000	0.000	0.000	0.000
147	A	362	ILE	0	-0.026	-0.027	59.058	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	363	SER	0	-0.026	-0.052	63.457	0.020	0.020	0.000	0.000	0.000	0.000
149	A	364	ALA	0	-0.024	-0.017	61.702	-0.025	-0.025	0.000	0.000	0.000	0.000
150	A	365	ILE	0	0.023	0.021	62.937	-0.038	-0.038	0.000	0.000	0.000	0.000
151	A	366	SER	0	0.006	-0.017	65.122	0.029	0.029	0.000	0.000	0.000	0.000
152	A	367	GLY	0	0.038	0.029	64.690	0.053	0.053	0.000	0.000	0.000	0.000
153	A	368	THR	0	0.022	0.034	62.197	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	369	ASN	0	-0.073	-0.052	59.003	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	370	LEU	0	0.046	0.022	56.888	-0.100	-0.100	0.000	0.000	0.000	0.000
156	A	371	ILE	0	0.027	0.009	59.986	-0.016	-0.016	0.000	0.000	0.000	0.000
157	A	372	GLN	0	-0.010	0.000	62.775	-0.018	-0.018	0.000	0.000	0.000	0.000
158	A	373	LYS	1	0.932	0.947	65.575	4.599	4.599	0.000	0.000	0.000	0.000
159	A	374	ASP	-1	-0.794	-0.848	68.003	-4.328	-4.328	0.000	0.000	0.000	0.000
160	A	375	SER	0	-0.054	-0.045	69.903	0.016	0.016	0.000	0.000	0.000	0.000
161	A	376	SER	0	-0.018	-0.029	70.575	0.068	0.068	0.000	0.000	0.000	0.000
162	A	377	ASP	-1	-0.880	-0.941	72.631	-4.084	-4.084	0.000	0.000	0.000	0.000
163	A	378	LEU	0	0.015	0.023	66.186	0.007	0.007	0.000	0.000	0.000	0.000
164	A	379	TYR	0	-0.004	-0.016	65.484	-0.024	-0.024	0.000	0.000	0.000	0.000
165	A	380	LYS	1	0.803	0.904	70.832	4.058	4.058	0.000	0.000	0.000	0.000
166	A	381	TRP	0	-0.020	-0.012	66.906	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	382	TYR	0	-0.052	-0.041	61.332	-0.047	-0.047	0.000	0.000	0.000	0.000
168	A	383	LYS	1	0.946	0.964	66.499	4.356	4.356	0.000	0.000	0.000	0.000
169	A	384	GLY	0	0.002	0.014	62.390	-0.035	-0.035	0.000	0.000	0.000	0.000
170	A	385	PRO	0	0.029	0.023	57.740	0.054	0.054	0.000	0.000	0.000	0.000
171	A	386	THR	0	0.031	0.025	58.819	0.008	0.008	0.000	0.000	0.000	0.000
172	A	387	LEU	0	-0.007	0.001	54.505	-0.061	-0.061	0.000	0.000	0.000	0.000
173	A	388	LEU	0	0.027	0.017	53.043	-0.095	-0.095	0.000	0.000	0.000	0.000
174	A	389	SER	0	-0.006	-0.002	53.672	-0.086	-0.086	0.000	0.000	0.000	0.000
175	A	390	ALA	0	-0.027	-0.016	54.030	-0.066	-0.066	0.000	0.000	0.000	0.000
176	A	391	LEU	0	-0.006	-0.009	49.791	-0.104	-0.104	0.000	0.000	0.000	0.000
177	A	392	ASP	-1	-0.845	-0.958	49.511	-6.008	-6.008	0.000	0.000	0.000	0.000
178	A	393	GLN	0	-0.024	-0.009	50.648	0.042	0.042	0.000	0.000	0.000	0.000
179	A	394	LEU	0	-0.018	0.013	47.228	-0.063	-0.063	0.000	0.000	0.000	0.000
180	A	395	VAL	0	0.010	0.014	43.248	-0.042	-0.042	0.000	0.000	0.000	0.000
181	A	396	PRO	0	-0.007	0.009	40.977	-0.087	-0.087	0.000	0.000	0.000	0.000
182	A	397	PRO	0	-0.024	-0.039	36.717	0.006	0.006	0.000	0.000	0.000	0.000
183	A	398	GLU	-1	-0.889	-0.949	37.342	-7.214	-7.214	0.000	0.000	0.000	0.000
184	A	399	LYS	1	0.882	0.949	35.768	7.308	7.308	0.000	0.000	0.000	0.000
185	A	400	PRO	0	-0.002	-0.007	33.109	-0.255	-0.255	0.000	0.000	0.000	0.000
186	A	401	TYR	0	-0.010	-0.031	31.303	-0.262	-0.262	0.000	0.000	0.000	0.000
187	A	402	ARG	1	0.830	0.901	30.547	7.809	7.809	0.000	0.000	0.000	0.000
188	A	403	LYS	1	0.772	0.889	28.989	9.021	9.021	0.000	0.000	0.000	0.000
189	A	404	PRO	0	0.026	0.001	23.359	-0.088	-0.088	0.000	0.000	0.000	0.000
190	A	405	LEU	0	-0.016	0.020	22.116	0.115	0.115	0.000	0.000	0.000	0.000
191	A	406	ARG	1	0.781	0.872	21.867	11.123	11.123	0.000	0.000	0.000	0.000
192	A	407	LEU	0	-0.006	0.009	24.019	0.445	0.445	0.000	0.000	0.000	0.000
193	A	408	SER	0	-0.038	-0.036	24.221	-0.529	-0.529	0.000	0.000	0.000	0.000
194	A	409	ILE	0	0.010	0.012	21.235	0.178	0.178	0.000	0.000	0.000	0.000
195	A	410	ASP	-1	-0.859	-0.917	25.784	-9.420	-9.420	0.000	0.000	0.000	0.000
196	A	411	ASP	-1	-0.840	-0.935	27.485	-10.324	-10.324	0.000	0.000	0.000	0.000
197	A	412	VAL	0	0.002	0.001	21.746	-0.174	-0.174	0.000	0.000	0.000	0.000
198	A	413	TYR	0	-0.006	0.010	25.166	0.064	0.064	0.000	0.000	0.000	0.000
199	A	414	ARG	1	0.864	0.904	18.971	14.363	14.363	0.000	0.000	0.000	0.000
200	A	415	SER	0	-0.009	0.001	24.731	0.671	0.671	0.000	0.000	0.000	0.000
201	A	416	PRO	0	-0.001	-0.005	25.187	-0.423	-0.423	0.000	0.000	0.000	0.000
202	A	417	ARG	1	0.914	0.951	23.719	11.039	11.039	0.000	0.000	0.000	0.000
203	A	418	SER	0	0.028	0.025	21.896	-0.093	-0.093	0.000	0.000	0.000	0.000
204	A	419	VAL	0	0.006	0.022	19.043	0.341	0.341	0.000	0.000	0.000	0.000
205	A	420	THR	0	-0.003	-0.015	22.139	0.028	0.028	0.000	0.000	0.000	0.000
206	A	421	VAL	0	0.020	0.006	22.577	-0.210	-0.210	0.000	0.000	0.000	0.000
207	A	422	THR	0	0.021	0.012	25.790	0.176	0.176	0.000	0.000	0.000	0.000
208	A	423	GLY	0	0.065	0.025	27.848	-0.316	-0.316	0.000	0.000	0.000	0.000
209	A	424	ARG	1	0.845	0.929	29.074	8.838	8.838	0.000	0.000	0.000	0.000
210	A	425	VAL	0	0.020	0.019	28.031	-0.377	-0.377	0.000	0.000	0.000	0.000
211	A	426	GLU	-1	-0.808	-0.877	28.594	-8.898	-8.898	0.000	0.000	0.000	0.000
212	A	427	ALA	0	-0.060	-0.046	27.872	0.294	0.294	0.000	0.000	0.000	0.000
213	A	428	GLY	0	0.048	0.043	27.308	-0.351	-0.351	0.000	0.000	0.000	0.000
214	A	429	ASN	0	-0.046	-0.059	27.135	0.168	0.168	0.000	0.000	0.000	0.000
215	A	430	VAL	0	0.039	0.028	24.186	-0.355	-0.355	0.000	0.000	0.000	0.000
216	A	431	GLN	0	0.007	0.003	25.483	0.458	0.458	0.000	0.000	0.000	0.000
217	A	432	VAL	0	0.028	-0.002	25.122	-0.424	-0.424	0.000	0.000	0.000	0.000
218	A	433	ASN	0	-0.076	-0.049	23.173	-0.127	-0.127	0.000	0.000	0.000	0.000
219	A	434	GLN	0	0.057	0.058	21.110	0.127	0.127	0.000	0.000	0.000	0.000
220	A	435	VAL	0	-0.022	-0.003	15.084	-0.284	-0.284	0.000	0.000	0.000	0.000
221	A	436	LEU	0	-0.033	-0.018	17.768	0.588	0.588	0.000	0.000	0.000	0.000
222	A	437	TYR	0	0.011	0.002	11.195	-0.272	-0.272	0.000	0.000	0.000	0.000
223	A	438	ASP	-1	-0.716	-0.842	14.847	-15.234	-15.234	0.000	0.000	0.000	0.000
224	A	439	VAL	0	-0.016	0.008	14.182	-1.122	-1.122	0.000	0.000	0.000	0.000
225	A	440	SER	0	-0.072	-0.069	14.783	-0.785	-0.785	0.000	0.000	0.000	0.000
226	A	441	SER	0	-0.077	-0.070	12.836	-1.087	-1.087	0.000	0.000	0.000	0.000
227	A	442	GLN	0	-0.164	-0.088	9.376	-2.452	-2.452	0.000	0.000	0.000	0.000
228	A	443	GLU	-1	-0.751	-0.833	8.816	-28.381	-28.381	0.000	0.000	0.000	0.000
229	A	444	ASP	-1	-0.837	-0.898	11.447	-18.036	-18.036	0.000	0.000	0.000	0.000
230	A	445	ALA	0	0.037	0.022	13.873	-0.432	-0.432	0.000	0.000	0.000	0.000
231	A	446	TYR	0	-0.004	0.010	15.202	0.655	0.655	0.000	0.000	0.000	0.000
232	A	447	VAL	0	-0.003	0.005	19.298	0.113	0.113	0.000	0.000	0.000	0.000
233	A	448	LYS	1	0.832	0.901	22.385	12.159	12.159	0.000	0.000	0.000	0.000
234	A	449	ASN	0	-0.008	-0.012	25.126	0.479	0.479	0.000	0.000	0.000	0.000
235	A	450	VAL	0	0.041	0.015	27.413	-0.345	-0.345	0.000	0.000	0.000	0.000
236	A	451	ILE	0	0.038	0.061	29.871	0.303	0.303	0.000	0.000	0.000	0.000
237	A	452	ARG	1	0.846	0.887	32.366	7.892	7.892	0.000	0.000	0.000	0.000
238	A	453	ASN	0	0.007	-0.024	34.538	-0.151	-0.151	0.000	0.000	0.000	0.000
239	A	454	SER	0	-0.002	-0.003	37.401	0.197	0.197	0.000	0.000	0.000	0.000
240	A	455	ASP	-1	-0.881	-0.927	37.189	-7.615	-7.615	0.000	0.000	0.000	0.000
241	A	456	PRO	0	-0.030	-0.003	37.484	0.094	0.094	0.000	0.000	0.000	0.000
242	A	457	SER	0	0.000	-0.008	36.704	-0.137	-0.137	0.000	0.000	0.000	0.000
243	A	458	SER	0	-0.076	-0.049	33.864	0.071	0.071	0.000	0.000	0.000	0.000
244	A	459	THR	0	0.015	-0.003	31.270	-0.162	-0.162	0.000	0.000	0.000	0.000
245	A	460	TRP	0	-0.030	-0.020	29.827	-0.297	-0.297	0.000	0.000	0.000	0.000
246	A	461	ALA	0	-0.008	0.009	30.082	0.260	0.260	0.000	0.000	0.000	0.000
247	A	462	VAL	0	-0.007	-0.028	30.273	-0.253	-0.253	0.000	0.000	0.000	0.000
248	A	463	ALA	0	-0.028	-0.010	31.414	0.068	0.068	0.000	0.000	0.000	0.000
249	A	464	GLY	0	-0.025	-0.011	32.435	0.279	0.279	0.000	0.000	0.000	0.000
250	A	465	ASP	-1	-0.752	-0.823	32.740	-8.170	-8.170	0.000	0.000	0.000	0.000
251	A	466	THR	0	-0.029	-0.007	32.440	-0.236	-0.236	0.000	0.000	0.000	0.000
252	A	467	VAL	0	-0.007	-0.019	28.487	0.094	0.094	0.000	0.000	0.000	0.000
253	A	468	THR	0	-0.020	-0.012	29.557	-0.106	-0.106	0.000	0.000	0.000	0.000
254	A	469	LEU	0	-0.005	0.010	24.722	0.104	0.104	0.000	0.000	0.000	0.000
255	A	470	GLN	0	-0.055	-0.034	24.780	0.061	0.061	0.000	0.000	0.000	0.000
256	A	471	LEU	0	0.011	0.004	19.532	0.056	0.056	0.000	0.000	0.000	0.000
257	A	472	ALA	0	-0.002	-0.005	19.625	0.022	0.022	0.000	0.000	0.000	0.000
258	A	473	ASP	-1	-0.908	-0.957	14.448	-16.178	-16.178	0.000	0.000	0.000	0.000
259	A	474	ILE	0	0.017	0.012	13.867	-1.163	-1.163	0.000	0.000	0.000	0.000
260	A	475	GLU	-1	-0.786	-0.869	14.030	-15.224	-15.224	0.000	0.000	0.000	0.000
261	A	476	VAL	0	-0.012	-0.021	15.971	0.143	0.143	0.000	0.000	0.000	0.000
262	A	477	ASN	0	-0.081	-0.038	15.312	-0.313	-0.313	0.000	0.000	0.000	0.000
263	A	478	GLN	0	-0.088	-0.052	10.321	0.000	0.000	0.000	0.000	0.000	0.000
264	A	479	LEU	0	0.049	0.026	15.517	-0.085	-0.085	0.000	0.000	0.000	0.000
265	A	480	ARG	1	0.955	0.974	18.566	14.279	14.279	0.000	0.000	0.000	0.000
266	A	481	PRO	0	0.025	0.021	21.657	0.091	0.091	0.000	0.000	0.000	0.000
267	A	482	GLY	0	-0.063	-0.046	25.042	-0.038	-0.038	0.000	0.000	0.000	0.000
268	A	483	ASP	-1	-0.840	-0.891	19.732	-14.386	-14.386	0.000	0.000	0.000	0.000
269	A	484	ILE	0	-0.047	-0.040	21.138	0.612	0.612	0.000	0.000	0.000	0.000
270	A	485	LEU	0	0.007	0.014	19.118	-0.581	-0.581	0.000	0.000	0.000	0.000
271	A	486	SER	0	-0.040	-0.037	18.311	0.630	0.630	0.000	0.000	0.000	0.000
272	A	487	ASN	0	0.017	0.003	18.686	-0.309	-0.309	0.000	0.000	0.000	0.000
273	A	488	TYR	0	-0.029	-0.047	10.783	-0.507	-0.507	0.000	0.000	0.000	0.000
274	A	489	GLU	-1	-0.824	-0.912	15.963	-13.155	-13.155	0.000	0.000	0.000	0.000
275	A	490	ASN	0	-0.049	-0.025	18.949	0.134	0.134	0.000	0.000	0.000	0.000
276	A	491	PRO	0	0.054	0.057	15.864	0.485	0.485	0.000	0.000	0.000	0.000
277	A	492	VAL	0	-0.001	-0.007	18.661	0.420	0.420	0.000	0.000	0.000	0.000
278	A	493	ARG	1	0.904	0.943	18.201	12.036	12.036	0.000	0.000	0.000	0.000
279	A	494	ARG	1	0.927	0.978	12.765	19.200	19.200	0.000	0.000	0.000	0.000
280	A	495	VAL	0	-0.060	-0.028	19.152	-0.275	-0.275	0.000	0.000	0.000	0.000
281	A	496	ARG	1	0.902	0.944	20.608	13.752	13.752	0.000	0.000	0.000	0.000
282	A	497	SER	0	-0.028	-0.018	22.999	0.504	0.504	0.000	0.000	0.000	0.000
283	A	498	PHE	0	0.026	0.022	25.722	-0.222	-0.222	0.000	0.000	0.000	0.000
284	A	499	VAL	0	0.004	0.005	28.397	0.166	0.166	0.000	0.000	0.000	0.000
285	A	500	ALA	0	0.047	0.013	31.967	-0.088	-0.088	0.000	0.000	0.000	0.000
286	A	501	GLU	-1	-0.841	-0.893	34.548	-7.570	-7.570	0.000	0.000	0.000	0.000
287	A	502	ILE	0	-0.003	-0.007	37.370	-0.059	-0.059	0.000	0.000	0.000	0.000
288	A	503	GLN	0	-0.022	-0.025	39.808	0.147	0.147	0.000	0.000	0.000	0.000
289	A	504	THR	0	-0.038	-0.012	43.007	-0.124	-0.124	0.000	0.000	0.000	0.000
290	A	505	PHE	0	0.037	0.015	42.754	0.157	0.157	0.000	0.000	0.000	0.000
291	A	506	ASP	-1	-0.814	-0.886	47.465	-5.989	-5.989	0.000	0.000	0.000	0.000
292	A	507	ILE	0	-0.063	-0.034	45.519	-0.099	-0.099	0.000	0.000	0.000	0.000
293	A	508	HIS	0	0.026	0.011	48.531	0.121	0.121	0.000	0.000	0.000	0.000
294	A	509	GLY	0	0.044	0.030	48.258	0.106	0.106	0.000	0.000	0.000	0.000
295	A	510	PRO	0	-0.035	-0.019	46.560	-0.098	-0.098	0.000	0.000	0.000	0.000
296	A	511	ILE	0	0.034	0.032	39.933	-0.098	-0.098	0.000	0.000	0.000	0.000
297	A	512	LEU	0	0.039	0.012	42.046	0.115	0.115	0.000	0.000	0.000	0.000
298	A	513	SER	0	-0.014	-0.006	39.345	-0.307	-0.307	0.000	0.000	0.000	0.000
299	A	514	GLY	0	-0.009	-0.009	36.461	0.030	0.030	0.000	0.000	0.000	0.000
300	A	515	SER	0	-0.049	-0.023	36.483	-0.063	-0.063	0.000	0.000	0.000	0.000
301	A	516	THR	0	0.013	0.003	33.047	-0.273	-0.273	0.000	0.000	0.000	0.000
302	A	517	LEU	0	-0.074	-0.037	34.548	0.320	0.320	0.000	0.000	0.000	0.000
303	A	518	VAL	0	0.048	0.028	32.544	-0.299	-0.299	0.000	0.000	0.000	0.000
304	A	519	LEU	0	-0.041	-0.011	29.931	0.331	0.331	0.000	0.000	0.000	0.000
305	A	520	HIS	0	0.018	-0.011	31.872	-0.212	-0.212	0.000	0.000	0.000	0.000
306	A	521	LEU	0	-0.027	-0.002	28.731	0.214	0.214	0.000	0.000	0.000	0.000
307	A	522	GLY	0	0.060	0.018	30.393	0.178	0.178	0.000	0.000	0.000	0.000
308	A	523	ARG	1	0.756	0.864	28.156	10.034	10.034	0.000	0.000	0.000	0.000
309	A	524	THR	0	-0.029	0.009	25.769	-0.069	-0.069	0.000	0.000	0.000	0.000
310	A	525	VAL	0	-0.004	-0.020	27.745	0.380	0.380	0.000	0.000	0.000	0.000
311	A	526	THR	0	-0.049	-0.038	26.999	-0.306	-0.306	0.000	0.000	0.000	0.000
312	A	527	SER	0	0.022	-0.010	28.580	0.589	0.589	0.000	0.000	0.000	0.000
313	A	528	VAL	0	-0.035	-0.016	28.796	-0.399	-0.399	0.000	0.000	0.000	0.000
314	A	529	SER	0	0.011	0.008	30.970	0.231	0.231	0.000	0.000	0.000	0.000
315	A	530	LEU	0	-0.008	0.002	32.445	-0.157	-0.157	0.000	0.000	0.000	0.000
316	A	531	LYS	1	0.936	0.963	34.185	9.044	9.044	0.000	0.000	0.000	0.000
317	A	532	ILE	0	0.006	-0.001	36.321	-0.036	-0.036	0.000	0.000	0.000	0.000
318	A	533	VAL	0	-0.024	0.003	36.211	-0.046	-0.046	0.000	0.000	0.000	0.000
319	A	534	THR	0	-0.045	-0.039	39.390	0.237	0.237	0.000	0.000	0.000	0.000
320	A	535	VAL	0	0.058	0.029	42.328	-0.082	-0.082	0.000	0.000	0.000	0.000
321	A	536	ASN	0	0.027	0.020	44.962	-0.123	-0.123	0.000	0.000	0.000	0.000
322	A	537	ASN	0	-0.033	-0.029	45.539	0.059	0.059	0.000	0.000	0.000	0.000
323	A	538	LYS	1	0.954	0.987	46.605	5.963	5.963	0.000	0.000	0.000	0.000
324	A	539	ARG	1	1.015	1.006	44.210	6.818	6.818	0.000	0.000	0.000	0.000
325	A	540	SER	0	0.009	-0.007	44.978	0.194	0.194	0.000	0.000	0.000	0.000
326	A	541	ARG	1	0.953	0.987	42.283	7.181	7.181	0.000	0.000	0.000	0.000
327	A	542	HIS	0	0.016	0.000	44.194	-0.268	-0.268	0.000	0.000	0.000	0.000
328	A	543	ILE	0	0.013	0.021	42.645	0.135	0.135	0.000	0.000	0.000	0.000
329	A	544	ALA	0	0.001	-0.005	45.857	-0.054	-0.054	0.000	0.000	0.000	0.000
330	A	545	SER	0	0.067	0.022	48.282	-0.103	-0.103	0.000	0.000	0.000	0.000
331	A	546	ARG	1	0.727	0.843	49.216	6.269	6.269	0.000	0.000	0.000	0.000
332	A	547	LYS	1	0.893	0.962	47.634	6.275	6.275	0.000	0.000	0.000	0.000
333	A	548	ARG	1	1.032	1.006	44.254	6.411	6.411	0.000	0.000	0.000	0.000
334	A	549	ALA	0	-0.033	-0.026	41.401	0.082	0.082	0.000	0.000	0.000	0.000
335	A	550	LEU	0	0.021	0.052	36.571	-0.090	-0.090	0.000	0.000	0.000	0.000
336	A	551	VAL	0	-0.004	-0.029	35.628	0.079	0.079	0.000	0.000	0.000	0.000
337	A	552	ARG	1	0.927	0.958	27.130	10.357	10.357	0.000	0.000	0.000	0.000
338	A	553	ILE	0	-0.011	0.000	30.607	0.122	0.122	0.000	0.000	0.000	0.000
339	A	554	SER	0	-0.017	-0.025	27.571	-0.350	-0.350	0.000	0.000	0.000	0.000
340	A	555	PHE	0	0.051	0.042	24.831	0.286	0.286	0.000	0.000	0.000	0.000
341	A	556	LEU	0	-0.006	-0.006	25.958	-0.338	-0.338	0.000	0.000	0.000	0.000
342	A	557	ASP	-1	-0.751	-0.835	24.226	-11.977	-11.977	0.000	0.000	0.000	0.000
343	A	558	GLY	0	-0.002	-0.004	20.671	-0.645	-0.645	0.000	0.000	0.000	0.000
344	A	559	LEU	0	-0.100	-0.040	16.254	0.442	0.442	0.000	0.000	0.000	0.000
345	A	560	PHE	0	0.073	0.028	19.899	-0.353	-0.353	0.000	0.000	0.000	0.000
346	A	561	PRO	0	0.029	0.021	20.079	0.093	0.093	0.000	0.000	0.000	0.000
347	A	562	LEU	0	-0.009	-0.002	21.789	0.437	0.437	0.000	0.000	0.000	0.000
348	A	563	CYS	0	-0.052	-0.030	24.247	-0.291	-0.291	0.000	0.000	0.000	0.000
349	A	564	LEU	0	0.036	0.026	26.863	0.128	0.128	0.000	0.000	0.000	0.000
350	A	565	ALA	0	0.010	-0.004	29.935	0.011	0.011	0.000	0.000	0.000	0.000
351	A	566	GLU	-1	-0.885	-0.956	33.231	-8.286	-8.286	0.000	0.000	0.000	0.000
352	A	567	GLU	-1	-0.908	-0.919	27.310	-9.567	-9.567	0.000	0.000	0.000	0.000
353	A	568	CYS	0	-0.018	-0.015	29.172	-0.011	-0.011	0.000	0.000	0.000	0.000
354	A	569	PRO	0	0.051	0.034	31.112	-0.122	-0.122	0.000	0.000	0.000	0.000
355	A	570	ALA	0	-0.014	-0.023	31.890	0.043	0.043	0.000	0.000	0.000	0.000
356	A	571	LEU	0	0.034	0.009	26.154	-0.135	-0.135	0.000	0.000	0.000	0.000
357	A	572	GLY	0	0.035	0.021	28.768	-0.324	-0.324	0.000	0.000	0.000	0.000
358	A	573	ARG	1	0.752	0.848	31.292	7.978	7.978	0.000	0.000	0.000	0.000
359	A	574	PHE	0	-0.004	0.003	32.788	-0.130	-0.130	0.000	0.000	0.000	0.000
360	A	575	ILE	0	0.033	0.007	34.837	0.273	0.273	0.000	0.000	0.000	0.000
361	A	576	LEU	0	-0.010	-0.008	35.098	-0.288	-0.288	0.000	0.000	0.000	0.000
362	A	577	ARG	1	0.882	0.943	37.087	8.188	8.188	0.000	0.000	0.000	0.000
363	A	578	ARG	1	0.850	0.916	37.858	6.984	6.984	0.000	0.000	0.000	0.000
364	A	579	SER	0	0.002	-0.007	39.305	-0.090	-0.090	0.000	0.000	0.000	0.000
365	A	580	GLY	0	0.044	0.030	40.451	-0.108	-0.108	0.000	0.000	0.000	0.000
366	A	581	ASP	-1	-0.814	-0.901	43.087	-7.234	-7.234	0.000	0.000	0.000	0.000
367	A	582	THR	0	0.026	0.005	41.516	-0.274	-0.274	0.000	0.000	0.000	0.000
368	A	583	VAL	0	-0.062	-0.035	40.762	0.182	0.182	0.000	0.000	0.000	0.000
369	A	584	ALA	0	-0.015	-0.012	40.391	0.165	0.165	0.000	0.000	0.000	0.000
370	A	585	ALA	0	0.014	0.013	38.856	-0.132	-0.132	0.000	0.000	0.000	0.000
371	A	586	GLY	0	0.034	0.010	37.412	0.151	0.151	0.000	0.000	0.000	0.000
372	A	587	ILE	0	0.001	0.014	35.031	-0.109	-0.109	0.000	0.000	0.000	0.000
373	A	588	VAL	0	-0.056	-0.010	28.945	0.067	0.067	0.000	0.000	0.000	0.000
374	A	589	LYS	1	0.817	0.893	32.328	7.959	7.959	0.000	0.000	0.000	0.000
375	A	590	GLU	-1	-0.898	-0.942	29.447	-9.194	-9.194	0.000	0.000	0.000	0.000
376	A	591	LEU	0	0.032	0.010	23.376	-0.116	-0.116	0.000	0.000	0.000	0.000
377	A	592	CYS	0	-0.026	0.000	21.579	-0.161	-0.161	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:155:LYS)