FMO DATABASE

FMODB ID: 1645Z

Calculation Name: 3CAX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CAX

Chain ID: A

ChEMBL ID:

UniProt ID: Q8U2Y3

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	355
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5315833.662414
FMO2-HF: Nuclear repulsion	5170058.498094
FMO2-HF: Total energy	-145775.16432
FMO2-MP2: Total energy	-146202.526164

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:119:LEU)

Summations of interaction energy for fragment #1(A:119:LEU)

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.
-21.894	-12.548	9.01	-5.253	-13.103	-0.01

Interaction energy analysis for fragmet #1(A:119:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : 0.008

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	121	GLU	-1	-0.797	-0.903	3.696	-4.782	-2.986	-0.002	-0.930	-0.864	0.003
4	A	122	GLY	0	0.033	0.023	6.265	0.134	0.134	0.000	0.000	0.000	0.000
5	A	123	HIS	0	-0.017	0.008	2.736	-4.012	-1.729	1.309	-1.093	-2.500	-0.014
6	A	124	PRO	0	0.046	0.026	5.137	-0.582	-0.491	-0.001	-0.002	-0.087	0.000
7	A	125	LEU	0	-0.009	-0.002	2.421	-1.103	-0.087	1.749	-0.469	-2.295	-0.001
8	A	126	LYS	1	0.790	0.889	2.211	2.416	4.966	2.422	-1.541	-3.431	-0.010
9	A	127	THR	0	0.046	0.021	3.492	0.569	0.712	0.038	0.060	-0.241	-0.001
10	A	128	LEU	0	-0.035	0.000	6.078	0.315	0.315	0.000	0.000	0.000	0.000
11	A	129	TYR	0	-0.015	-0.024	3.272	-0.227	0.419	0.070	-0.149	-0.567	0.000
12	A	130	GLN	0	-0.079	-0.049	6.735	0.143	0.143	0.000	0.000	0.000	0.000
13	A	131	GLU	-1	-0.689	-0.813	8.936	-0.405	-0.405	0.000	0.000	0.000	0.000
14	A	132	ASN	0	-0.006	-0.026	10.012	0.053	0.053	0.000	0.000	0.000	0.000
15	A	133	LYS	1	0.940	0.980	10.844	0.537	0.537	0.000	0.000	0.000	0.000
16	A	134	GLU	-1	-0.848	-0.907	12.653	-0.407	-0.407	0.000	0.000	0.000	0.000
17	A	135	ILE	0	0.019	0.008	13.625	0.044	0.044	0.000	0.000	0.000	0.000
18	A	136	MET	0	-0.041	0.002	15.216	0.037	0.037	0.000	0.000	0.000	0.000
19	A	137	LYS	1	0.858	0.915	15.838	0.391	0.391	0.000	0.000	0.000	0.000
20	A	138	ASP	-1	-0.773	-0.838	19.068	-0.220	-0.220	0.000	0.000	0.000	0.000
21	A	139	ALA	0	-0.003	0.004	20.153	0.019	0.019	0.000	0.000	0.000	0.000
22	A	140	GLU	-1	-0.919	-0.977	19.266	-0.112	-0.112	0.000	0.000	0.000	0.000
23	A	141	MET	0	-0.007	-0.006	22.808	0.013	0.013	0.000	0.000	0.000	0.000
24	A	142	LEU	0	0.005	0.016	24.620	0.010	0.010	0.000	0.000	0.000	0.000
25	A	143	ASN	0	-0.019	-0.011	25.694	0.013	0.013	0.000	0.000	0.000	0.000
26	A	144	LEU	0	0.006	0.004	26.984	0.008	0.008	0.000	0.000	0.000	0.000
27	A	145	TYR	0	0.046	0.023	28.821	0.004	0.004	0.000	0.000	0.000	0.000
28	A	146	ALA	0	0.016	0.012	30.302	0.005	0.005	0.000	0.000	0.000	0.000
29	A	147	LYS	1	0.850	0.926	28.819	0.046	0.046	0.000	0.000	0.000	0.000
30	A	148	THR	0	-0.001	-0.016	32.409	0.004	0.004	0.000	0.000	0.000	0.000
31	A	149	LEU	0	-0.011	0.019	34.715	0.003	0.003	0.000	0.000	0.000	0.000
32	A	150	ALA	0	-0.008	-0.004	36.543	0.003	0.003	0.000	0.000	0.000	0.000
33	A	151	THR	0	-0.041	-0.011	37.601	0.003	0.003	0.000	0.000	0.000	0.000
34	A	152	THR	0	-0.036	-0.015	38.316	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	153	LYS	1	0.821	0.900	40.947	0.045	0.045	0.000	0.000	0.000	0.000
36	A	154	ASP	-1	-0.822	-0.909	43.514	-0.060	-0.060	0.000	0.000	0.000	0.000
37	A	155	GLU	-1	-0.737	-0.884	43.141	-0.048	-0.048	0.000	0.000	0.000	0.000
38	A	156	ARG	1	0.801	0.903	40.119	0.075	0.075	0.000	0.000	0.000	0.000
39	A	157	MET	0	-0.036	-0.019	37.708	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	158	ARG	1	0.805	0.895	38.660	0.043	0.043	0.000	0.000	0.000	0.000
41	A	159	GLU	-1	-0.788	-0.908	38.414	-0.071	-0.071	0.000	0.000	0.000	0.000
42	A	160	GLU	-1	-0.882	-0.920	36.101	-0.097	-0.097	0.000	0.000	0.000	0.000
43	A	161	ILE	0	-0.051	-0.031	33.669	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	162	LEU	0	0.002	-0.010	33.464	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	163	GLY	0	0.037	0.033	33.756	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	164	VAL	0	0.029	0.017	28.834	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	165	LEU	0	-0.032	-0.016	29.107	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	166	GLU	-1	-0.863	-0.921	29.642	-0.092	-0.092	0.000	0.000	0.000	0.000
49	A	167	GLU	-1	-0.938	-0.965	27.664	-0.159	-0.159	0.000	0.000	0.000	0.000
50	A	168	ILE	0	-0.012	-0.010	24.206	-0.012	-0.012	0.000	0.000	0.000	0.000
51	A	169	VAL	0	-0.014	-0.014	24.931	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	170	SER	0	-0.014	-0.014	26.427	0.004	0.004	0.000	0.000	0.000	0.000
53	A	171	SER	0	-0.053	-0.032	21.456	-0.015	-0.015	0.000	0.000	0.000	0.000
54	A	172	LEU	0	0.020	0.004	20.620	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	173	ARG	1	0.931	0.971	21.837	0.115	0.115	0.000	0.000	0.000	0.000
56	A	174	MET	0	-0.016	-0.008	20.788	0.005	0.005	0.000	0.000	0.000	0.000
57	A	175	VAL	0	0.007	0.027	16.523	-0.021	-0.021	0.000	0.000	0.000	0.000
58	A	176	GLY	0	0.016	0.007	17.821	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	177	PHE	0	-0.033	-0.014	20.454	0.016	0.016	0.000	0.000	0.000	0.000
60	A	178	THR	0	0.026	0.016	16.442	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	179	HIS	1	0.786	0.876	10.099	0.325	0.325	0.000	0.000	0.000	0.000
62	A	180	TYR	0	0.002	-0.015	13.856	0.011	0.011	0.000	0.000	0.000	0.000
63	A	181	ASN	0	0.028	0.013	16.158	0.038	0.038	0.000	0.000	0.000	0.000
64	A	182	ARG	1	0.772	0.852	10.155	0.574	0.574	0.000	0.000	0.000	0.000
65	A	183	GLH	0	-0.055	-0.051	11.346	0.041	0.041	0.000	0.000	0.000	0.000
66	A	184	GLU	-1	-0.738	-0.831	13.673	-0.016	-0.016	0.000	0.000	0.000	0.000
67	A	185	MET	0	-0.011	-0.008	17.390	0.032	0.032	0.000	0.000	0.000	0.000
68	A	186	LEU	0	-0.016	0.004	13.926	0.006	0.006	0.000	0.000	0.000	0.000
69	A	187	ILE	0	-0.036	-0.022	9.540	0.017	0.017	0.000	0.000	0.000	0.000
70	A	188	PHE	0	-0.034	-0.009	13.465	0.063	0.063	0.000	0.000	0.000	0.000
71	A	189	PRO	0	0.102	0.055	16.078	0.043	0.043	0.000	0.000	0.000	0.000
72	A	190	TYR	0	-0.037	-0.037	13.069	0.007	0.007	0.000	0.000	0.000	0.000
73	A	191	ILE	0	-0.042	-0.022	12.681	0.070	0.070	0.000	0.000	0.000	0.000
74	A	192	GLU	-1	-0.911	-0.966	15.435	0.103	0.103	0.000	0.000	0.000	0.000
75	A	193	ARG	1	0.778	0.876	18.838	-0.123	-0.123	0.000	0.000	0.000	0.000
76	A	194	ARG	1	0.790	0.862	12.588	-0.472	-0.472	0.000	0.000	0.000	0.000
77	A	195	GLY	0	0.063	0.041	18.203	0.025	0.025	0.000	0.000	0.000	0.000
78	A	196	LEU	0	-0.032	-0.026	14.851	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	197	THR	0	0.072	0.025	18.629	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	198	VAL	0	0.004	0.018	20.431	-0.022	-0.022	0.000	0.000	0.000	0.000
81	A	199	ILE	0	-0.010	-0.002	14.992	-0.017	-0.017	0.000	0.000	0.000	0.000
82	A	200	ALA	0	0.046	0.032	17.525	-0.019	-0.019	0.000	0.000	0.000	0.000
83	A	201	THR	0	0.016	0.001	18.390	-0.029	-0.029	0.000	0.000	0.000	0.000
84	A	202	VAL	0	-0.037	-0.007	20.259	-0.019	-0.019	0.000	0.000	0.000	0.000
85	A	203	LEU	0	-0.015	-0.014	14.340	-0.015	-0.015	0.000	0.000	0.000	0.000
86	A	204	TRP	0	0.037	0.024	18.528	-0.022	-0.022	0.000	0.000	0.000	0.000
87	A	205	THR	0	-0.049	-0.034	20.751	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	206	LYS	1	0.818	0.873	20.633	-0.061	-0.061	0.000	0.000	0.000	0.000
89	A	207	HIS	1	0.790	0.882	15.644	0.017	0.017	0.000	0.000	0.000	0.000
90	A	208	ASP	-1	-0.812	-0.899	20.837	-0.043	-0.043	0.000	0.000	0.000	0.000
91	A	209	GLU	-1	-0.842	-0.895	24.473	0.028	0.028	0.000	0.000	0.000	0.000
92	A	210	ILE	0	0.018	0.009	20.212	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	211	ARG	1	0.745	0.819	20.071	0.062	0.062	0.000	0.000	0.000	0.000
94	A	212	ALA	0	-0.034	-0.012	24.969	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	213	MET	0	-0.058	-0.023	26.552	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	214	ILE	0	0.049	0.019	22.547	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	215	LYS	1	0.926	0.969	27.170	0.050	0.050	0.000	0.000	0.000	0.000
98	A	216	GLN	0	-0.008	-0.012	30.023	0.001	0.001	0.000	0.000	0.000	0.000
99	A	217	LEU	0	0.023	0.020	27.701	0.001	0.001	0.000	0.000	0.000	0.000
100	A	218	ALA	0	0.025	0.005	30.072	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	219	GLU	-1	-0.865	-0.905	31.898	-0.051	-0.051	0.000	0.000	0.000	0.000
102	A	220	LEU	0	-0.031	-0.023	34.251	0.002	0.002	0.000	0.000	0.000	0.000
103	A	221	LEU	0	-0.011	0.006	31.954	0.002	0.002	0.000	0.000	0.000	0.000
104	A	222	ARG	1	0.833	0.903	35.469	0.055	0.055	0.000	0.000	0.000	0.000
105	A	223	LYS	1	0.825	0.911	37.441	0.043	0.043	0.000	0.000	0.000	0.000
106	A	224	ARG	1	0.811	0.895	37.180	0.076	0.076	0.000	0.000	0.000	0.000
107	A	225	GLU	-1	-0.928	-0.957	40.837	-0.053	-0.053	0.000	0.000	0.000	0.000
108	A	226	GLU	-1	-0.944	-0.979	43.118	-0.041	-0.041	0.000	0.000	0.000	0.000
109	A	227	MET	0	-0.086	-0.026	40.503	0.004	0.004	0.000	0.000	0.000	0.000
110	A	228	PRO	0	0.018	0.009	45.668	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	229	TRP	0	0.086	0.040	40.299	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	230	GLU	-1	-0.828	-0.938	42.648	-0.037	-0.037	0.000	0.000	0.000	0.000
113	A	231	GLU	-1	-0.875	-0.920	42.509	-0.024	-0.024	0.000	0.000	0.000	0.000
114	A	232	PHE	0	0.047	0.013	36.782	0.001	0.001	0.000	0.000	0.000	0.000
115	A	233	VAL	0	0.010	0.008	38.061	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	234	GLU	-1	-0.776	-0.872	37.238	-0.027	-0.027	0.000	0.000	0.000	0.000
117	A	235	LYS	1	0.831	0.906	37.140	0.029	0.029	0.000	0.000	0.000	0.000
118	A	236	PHE	0	-0.004	-0.004	30.990	0.001	0.001	0.000	0.000	0.000	0.000
119	A	237	LYS	1	0.824	0.891	32.898	0.024	0.024	0.000	0.000	0.000	0.000
120	A	238	ALA	0	-0.021	-0.004	32.305	0.001	0.001	0.000	0.000	0.000	0.000
121	A	239	LYS	1	0.805	0.902	30.182	0.025	0.025	0.000	0.000	0.000	0.000
122	A	240	ALA	0	0.036	0.006	28.734	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	241	GLY	0	-0.015	-0.007	27.471	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	242	GLU	-1	-0.837	-0.922	27.112	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	243	VAL	0	-0.008	-0.005	24.438	0.004	0.004	0.000	0.000	0.000	0.000
126	A	244	ALA	0	0.022	0.014	23.151	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	245	PHE	0	-0.006	0.014	22.099	0.002	0.002	0.000	0.000	0.000	0.000
128	A	246	ALA	0	0.027	0.005	21.894	0.010	0.010	0.000	0.000	0.000	0.000
129	A	247	LEU	0	-0.009	-0.004	19.147	0.006	0.006	0.000	0.000	0.000	0.000
130	A	248	SER	0	0.002	-0.019	17.788	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	249	ASP	-1	-0.834	-0.877	17.252	0.103	0.103	0.000	0.000	0.000	0.000
132	A	250	MET	0	-0.034	0.002	15.912	0.037	0.037	0.000	0.000	0.000	0.000
133	A	251	VAL	0	0.020	0.011	12.533	0.023	0.023	0.000	0.000	0.000	0.000
134	A	252	PHE	0	-0.018	-0.006	12.600	0.043	0.043	0.000	0.000	0.000	0.000
135	A	253	ARG	1	0.837	0.869	13.213	-0.049	-0.049	0.000	0.000	0.000	0.000
136	A	254	GLU	-1	-0.721	-0.815	10.804	-0.014	-0.014	0.000	0.000	0.000	0.000
137	A	255	ASN	0	0.036	0.010	8.356	0.050	0.050	0.000	0.000	0.000	0.000
138	A	256	ASN	0	-0.053	-0.019	8.357	0.224	0.224	0.000	0.000	0.000	0.000
139	A	257	ILE	0	0.017	0.021	10.898	0.049	0.049	0.000	0.000	0.000	0.000
140	A	258	PHE	0	0.006	0.012	10.808	0.099	0.099	0.000	0.000	0.000	0.000
141	A	259	TYR	0	0.013	-0.018	5.273	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	260	PRO	0	-0.004	-0.002	5.967	0.311	0.311	0.000	0.000	0.000	0.000
143	A	261	THR	0	0.011	-0.016	7.516	0.143	0.143	0.000	0.000	0.000	0.000
144	A	262	LEU	0	-0.019	-0.005	6.836	0.021	0.021	0.000	0.000	0.000	0.000
145	A	263	LYS	1	0.906	0.954	2.067	-16.790	-16.005	3.426	-1.129	-3.083	0.013
146	A	264	ALA	0	-0.025	-0.003	5.393	0.357	0.393	-0.001	0.000	-0.035	0.000
147	A	265	LEU	0	-0.032	-0.008	8.621	-0.174	-0.174	0.000	0.000	0.000	0.000
148	A	266	LEU	0	-0.031	0.000	7.722	-0.142	-0.142	0.000	0.000	0.000	0.000
149	A	267	SER	0	-0.006	-0.028	7.567	0.280	0.280	0.000	0.000	0.000	0.000
150	A	268	GLU	-1	-0.909	-0.982	6.886	0.655	0.655	0.000	0.000	0.000	0.000
151	A	269	GLY	0	0.082	0.042	8.923	-0.196	-0.196	0.000	0.000	0.000	0.000
152	A	270	GLU	-1	-0.735	-0.812	10.490	0.376	0.376	0.000	0.000	0.000	0.000
153	A	271	TRP	0	0.010	-0.012	5.481	-0.347	-0.347	0.000	0.000	0.000	0.000
154	A	272	LYS	1	0.825	0.913	8.351	-0.062	-0.062	0.000	0.000	0.000	0.000
155	A	273	ALA	0	-0.018	-0.008	10.813	-0.066	-0.066	0.000	0.000	0.000	0.000
156	A	274	ILE	0	-0.017	-0.002	9.579	-0.036	-0.036	0.000	0.000	0.000	0.000
157	A	275	LYS	1	0.869	0.921	9.275	0.742	0.742	0.000	0.000	0.000	0.000
158	A	276	MET	0	-0.062	-0.036	11.163	0.022	0.022	0.000	0.000	0.000	0.000
159	A	277	GLN	0	-0.011	-0.013	14.190	0.057	0.057	0.000	0.000	0.000	0.000
160	A	278	GLU	-1	-0.790	-0.863	10.225	-0.852	-0.852	0.000	0.000	0.000	0.000
161	A	279	ASP	-1	-0.845	-0.934	14.265	-0.530	-0.530	0.000	0.000	0.000	0.000
162	A	280	GLU	-1	-0.914	-0.936	17.022	-0.148	-0.148	0.000	0.000	0.000	0.000
163	A	281	ILE	0	-0.091	-0.034	17.123	0.027	0.027	0.000	0.000	0.000	0.000
164	A	282	GLY	0	0.007	0.012	16.908	0.012	0.012	0.000	0.000	0.000	0.000
165	A	283	TYR	0	-0.047	-0.063	11.077	0.000	0.000	0.000	0.000	0.000	0.000
166	A	284	TYR	0	-0.053	-0.055	14.250	0.043	0.043	0.000	0.000	0.000	0.000
167	A	285	LYS	1	0.877	0.914	14.549	0.216	0.216	0.000	0.000	0.000	0.000
168	A	286	VAL	0	-0.025	-0.013	10.179	0.001	0.001	0.000	0.000	0.000	0.000
169	A	287	LYS	1	0.874	0.928	13.317	0.599	0.599	0.000	0.000	0.000	0.000
170	A	288	PRO	0	-0.018	0.020	9.469	-0.042	-0.042	0.000	0.000	0.000	0.000
171	A	289	PRO	0	-0.013	-0.009	9.359	0.126	0.126	0.000	0.000	0.000	0.000
172	A	290	GLU	-1	-0.867	-0.943	10.966	-0.675	-0.675	0.000	0.000	0.000	0.000
173	A	291	TRP	0	-0.044	-0.042	6.460	-0.299	-0.299	0.000	0.000	0.000	0.000
174	A	292	ASP	-1	-0.802	-0.892	9.986	-0.146	-0.146	0.000	0.000	0.000	0.000
175	A	293	PRO	0	-0.073	-0.019	8.602	-0.075	-0.075	0.000	0.000	0.000	0.000
176	A	294	GLY	0	0.044	0.013	9.952	0.053	0.053	0.000	0.000	0.000	0.000
177	A	295	GLU	-1	-0.995	-0.996	13.684	-0.122	-0.122	0.000	0.000	0.000	0.000
178	A	296	ASP	-1	-0.917	-0.959	16.614	0.051	0.051	0.000	0.000	0.000	0.000
179	A	297	VAL	0	-0.022	-0.001	11.781	0.047	0.047	0.000	0.000	0.000	0.000
180	A	298	LYS	1	0.877	0.925	15.157	-0.130	-0.130	0.000	0.000	0.000	0.000
181	A	299	PRO	0	-0.015	-0.015	14.615	0.043	0.043	0.000	0.000	0.000	0.000
182	A	300	LEU	0	-0.053	-0.018	14.333	0.017	0.017	0.000	0.000	0.000	0.000
183	A	301	HIS	1	0.929	0.978	15.062	0.033	0.033	0.000	0.000	0.000	0.000
184	A	302	PRO	0	0.040	0.011	16.802	0.027	0.027	0.000	0.000	0.000	0.000
185	A	303	TRP	0	0.042	0.007	18.349	0.020	0.020	0.000	0.000	0.000	0.000
186	A	304	GLU	-1	-0.838	-0.903	18.979	0.049	0.049	0.000	0.000	0.000	0.000
187	A	305	ILE	0	-0.037	-0.001	15.141	0.016	0.016	0.000	0.000	0.000	0.000
188	A	306	ASN	0	0.027	0.002	17.709	-0.050	-0.050	0.000	0.000	0.000	0.000
189	A	307	PRO	0	-0.026	-0.011	17.434	0.042	0.042	0.000	0.000	0.000	0.000
190	A	308	GLU	-1	-0.820	-0.890	18.732	0.252	0.252	0.000	0.000	0.000	0.000
191	A	309	LEU	0	-0.021	-0.003	15.585	0.051	0.051	0.000	0.000	0.000	0.000
192	A	310	ASN	0	0.008	0.003	18.735	-0.035	-0.035	0.000	0.000	0.000	0.000
193	A	311	VAL	0	0.044	-0.001	20.129	0.020	0.020	0.000	0.000	0.000	0.000
194	A	312	GLU	-1	-0.905	-0.945	18.225	0.544	0.544	0.000	0.000	0.000	0.000
195	A	313	GLN	0	0.041	0.022	14.265	-0.019	-0.019	0.000	0.000	0.000	0.000
196	A	314	LEU	0	-0.007	-0.003	16.565	0.027	0.027	0.000	0.000	0.000	0.000
197	A	315	LEU	0	-0.032	-0.027	18.972	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	316	THR	0	-0.043	-0.024	13.694	0.011	0.011	0.000	0.000	0.000	0.000
199	A	317	LEU	0	-0.037	0.001	14.336	0.084	0.084	0.000	0.000	0.000	0.000
200	A	318	PRO	0	0.023	0.022	12.501	-0.044	-0.044	0.000	0.000	0.000	0.000
201	A	319	LYS	1	0.964	0.995	15.293	-0.317	-0.317	0.000	0.000	0.000	0.000
202	A	320	GLU	-1	-0.875	-0.959	16.666	0.340	0.340	0.000	0.000	0.000	0.000
203	A	321	VAL	0	0.000	-0.002	14.532	-0.040	-0.040	0.000	0.000	0.000	0.000
204	A	322	GLN	0	-0.033	-0.022	17.925	-0.067	-0.067	0.000	0.000	0.000	0.000
205	A	323	GLN	0	-0.040	-0.031	20.640	-0.017	-0.017	0.000	0.000	0.000	0.000
206	A	324	ALA	0	-0.025	-0.011	20.296	-0.026	-0.026	0.000	0.000	0.000	0.000
207	A	325	LEU	0	0.028	0.022	20.327	-0.018	-0.018	0.000	0.000	0.000	0.000
208	A	326	ARG	1	0.886	0.942	23.697	-0.144	-0.144	0.000	0.000	0.000	0.000
209	A	327	GLY	0	0.004	0.017	26.504	-0.012	-0.012	0.000	0.000	0.000	0.000
210	A	328	GLN	0	-0.064	-0.033	27.109	-0.012	-0.012	0.000	0.000	0.000	0.000
211	A	329	PRO	0	-0.005	-0.017	25.758	0.016	0.016	0.000	0.000	0.000	0.000
212	A	330	LEU	0	-0.011	0.010	19.447	-0.007	-0.007	0.000	0.000	0.000	0.000
213	A	331	GLU	-1	-0.946	-0.963	23.531	0.140	0.140	0.000	0.000	0.000	0.000
214	A	332	PHE	0	-0.011	-0.014	19.835	0.010	0.010	0.000	0.000	0.000	0.000
215	A	333	ASP	-1	-0.792	-0.857	22.636	0.104	0.104	0.000	0.000	0.000	0.000
216	A	334	LYS	1	0.819	0.878	22.870	-0.201	-0.201	0.000	0.000	0.000	0.000
217	A	335	THR	0	-0.067	-0.038	24.932	-0.010	-0.010	0.000	0.000	0.000	0.000
218	A	336	GLN	0	0.026	0.013	25.761	0.002	0.002	0.000	0.000	0.000	0.000
219	A	337	LEU	0	-0.004	0.008	24.840	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	338	LYS	1	0.794	0.902	27.590	-0.032	-0.032	0.000	0.000	0.000	0.000
221	A	339	ARG	1	0.778	0.824	29.883	-0.017	-0.017	0.000	0.000	0.000	0.000
222	A	340	GLU	-1	-0.929	-0.974	33.273	0.038	0.038	0.000	0.000	0.000	0.000
223	A	341	GLU	-1	-0.914	-0.965	35.885	0.017	0.017	0.000	0.000	0.000	0.000
224	A	342	ASP	-1	-0.871	-0.885	33.006	0.019	0.019	0.000	0.000	0.000	0.000
225	A	343	ILE	0	-0.003	-0.011	34.400	0.000	0.000	0.000	0.000	0.000	0.000
226	A	344	ASP	-1	-0.831	-0.904	28.508	-0.014	-0.014	0.000	0.000	0.000	0.000
227	A	345	LEU	0	-0.035	-0.025	30.547	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	346	GLY	0	0.005	0.021	27.470	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	347	THR	0	-0.039	-0.034	25.929	-0.007	-0.007	0.000	0.000	0.000	0.000
230	A	348	GLY	0	-0.018	-0.014	27.219	0.003	0.003	0.000	0.000	0.000	0.000
231	A	349	TYR	0	-0.065	-0.043	26.149	0.002	0.002	0.000	0.000	0.000	0.000
232	A	350	LEU	0	-0.007	0.006	31.181	0.001	0.001	0.000	0.000	0.000	0.000
233	A	351	ASN	0	0.075	0.035	34.891	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	352	ILE	0	0.010	-0.013	38.270	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	353	GLU	-1	-0.971	-0.980	41.815	0.013	0.013	0.000	0.000	0.000	0.000
236	A	354	GLU	-1	-0.730	-0.839	36.438	0.013	0.013	0.000	0.000	0.000	0.000
237	A	355	LEU	0	0.011	0.010	37.093	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	356	LYS	1	0.898	0.950	40.440	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	357	ALA	0	0.043	0.025	42.100	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	358	ILE	0	0.004	0.000	36.882	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	359	PHE	0	-0.042	-0.045	41.043	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	360	GLU	-1	-0.959	-0.981	43.561	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	361	ALA	0	-0.006	0.006	42.407	0.000	0.000	0.000	0.000	0.000	0.000
244	A	362	LEU	0	-0.027	0.003	39.964	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	363	PRO	0	-0.021	-0.002	42.644	0.001	0.001	0.000	0.000	0.000	0.000
246	A	364	VAL	0	-0.059	-0.054	43.465	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	365	ASP	-1	-0.792	-0.876	46.466	-0.018	-0.018	0.000	0.000	0.000	0.000
248	A	366	VAL	0	-0.004	-0.020	44.292	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	367	THR	0	-0.022	-0.035	47.730	0.004	0.004	0.000	0.000	0.000	0.000
250	A	368	PHE	0	-0.006	0.003	44.424	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	369	ILE	0	-0.011	-0.001	47.750	0.003	0.003	0.000	0.000	0.000	0.000
252	A	370	ASP	-1	-0.723	-0.850	47.433	-0.030	-0.030	0.000	0.000	0.000	0.000
253	A	371	LYS	1	0.976	0.972	44.183	0.041	0.041	0.000	0.000	0.000	0.000
254	A	372	ASP	-1	-0.861	-0.897	49.005	-0.028	-0.028	0.000	0.000	0.000	0.000
255	A	373	ASP	-1	-0.862	-0.933	51.598	-0.034	-0.034	0.000	0.000	0.000	0.000
256	A	374	ARG	1	0.784	0.882	52.403	0.024	0.024	0.000	0.000	0.000	0.000
257	A	375	VAL	0	-0.001	0.004	51.438	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	376	ARG	1	0.829	0.890	46.774	0.025	0.025	0.000	0.000	0.000	0.000
259	A	377	PHE	0	0.025	0.013	44.797	0.001	0.001	0.000	0.000	0.000	0.000
260	A	378	PHE	0	-0.017	-0.017	48.655	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	379	SER	0	0.058	0.060	46.543	0.001	0.001	0.000	0.000	0.000	0.000
262	A	380	PRO	0	-0.018	-0.011	47.022	0.000	0.000	0.000	0.000	0.000	0.000
263	A	381	GLY	0	0.097	0.053	49.904	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	382	GLU	-1	-0.988	-0.997	51.700	-0.009	-0.009	0.000	0.000	0.000	0.000
265	A	383	ARG	1	0.810	0.906	50.325	0.017	0.017	0.000	0.000	0.000	0.000
266	A	384	ILE	0	-0.101	-0.051	52.908	0.001	0.001	0.000	0.000	0.000	0.000
267	A	385	PHE	0	-0.045	-0.025	54.949	0.000	0.000	0.000	0.000	0.000	0.000
268	A	386	THR	0	0.062	0.036	55.521	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	387	ARG	1	0.815	0.885	53.433	0.020	0.020	0.000	0.000	0.000	0.000
270	A	388	THR	0	0.040	0.020	56.565	0.001	0.001	0.000	0.000	0.000	0.000
271	A	389	PRO	0	0.103	0.030	55.887	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	390	SER	0	-0.006	0.010	56.963	0.000	0.000	0.000	0.000	0.000	0.000
273	A	391	VAL	0	-0.051	-0.034	54.983	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	392	LEU	0	0.012	0.012	51.696	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	393	GLY	0	0.006	0.008	53.777	0.001	0.001	0.000	0.000	0.000	0.000
276	A	394	ARG	1	0.861	0.929	55.027	0.016	0.016	0.000	0.000	0.000	0.000
277	A	395	PRO	0	0.040	0.017	56.173	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	396	VAL	0	0.089	0.036	54.333	0.001	0.001	0.000	0.000	0.000	0.000
279	A	397	GLN	0	-0.013	-0.011	56.215	0.002	0.002	0.000	0.000	0.000	0.000
280	A	398	LEU	0	0.007	0.004	59.897	0.001	0.001	0.000	0.000	0.000	0.000
281	A	399	CYS	0	-0.080	-0.020	58.227	0.002	0.002	0.000	0.000	0.000	0.000
282	A	400	HIS	0	-0.015	-0.005	56.649	0.000	0.000	0.000	0.000	0.000	0.000
283	A	401	PRO	0	0.016	-0.003	62.011	0.000	0.000	0.000	0.000	0.000	0.000
284	A	402	PRO	0	0.093	0.031	64.803	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	403	LYS	1	0.928	0.968	65.282	0.021	0.021	0.000	0.000	0.000	0.000
286	A	404	SER	0	0.002	-0.001	61.756	0.000	0.000	0.000	0.000	0.000	0.000
287	A	405	VAL	0	0.033	0.030	60.998	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	406	TYR	0	0.037	0.020	60.544	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	407	VAL	0	-0.006	-0.007	57.823	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	408	VAL	0	0.058	0.028	55.792	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	409	ASN	0	0.073	0.026	55.669	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	410	LYS	1	0.874	0.946	56.209	0.034	0.034	0.000	0.000	0.000	0.000
293	A	411	ILE	0	-0.014	0.007	51.836	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	412	LEU	0	0.040	0.025	51.020	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	413	LYS	1	0.853	0.916	51.377	0.041	0.041	0.000	0.000	0.000	0.000
296	A	414	ALA	0	-0.038	-0.032	51.949	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	415	PHE	0	-0.055	-0.021	47.858	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	416	LYS	1	0.836	0.919	47.162	0.036	0.036	0.000	0.000	0.000	0.000
299	A	417	GLU	-1	-0.790	-0.863	48.015	-0.048	-0.048	0.000	0.000	0.000	0.000
300	A	418	GLY	0	0.035	0.024	46.028	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	419	ARG	1	0.832	0.915	46.521	0.048	0.048	0.000	0.000	0.000	0.000
302	A	420	LYS	1	0.855	0.911	48.184	0.056	0.056	0.000	0.000	0.000	0.000
303	A	421	LYS	1	1.018	1.001	39.312	0.082	0.082	0.000	0.000	0.000	0.000
304	A	422	GLU	-1	-0.775	-0.852	44.764	-0.055	-0.055	0.000	0.000	0.000	0.000
305	A	423	ALA	0	-0.037	-0.019	47.315	0.000	0.000	0.000	0.000	0.000	0.000
306	A	424	THR	0	-0.020	-0.020	48.621	0.002	0.002	0.000	0.000	0.000	0.000
307	A	425	PHE	0	-0.027	-0.014	51.415	0.000	0.000	0.000	0.000	0.000	0.000
308	A	426	TRP	0	0.031	0.007	52.008	0.000	0.000	0.000	0.000	0.000	0.000
309	A	427	LEU	0	-0.041	-0.009	55.749	0.000	0.000	0.000	0.000	0.000	0.000
310	A	428	ARG	1	0.950	0.986	57.937	0.019	0.019	0.000	0.000	0.000	0.000
311	A	429	LEU	0	-0.031	-0.018	59.182	0.001	0.001	0.000	0.000	0.000	0.000
312	A	430	ARG	1	0.947	0.969	60.781	0.014	0.014	0.000	0.000	0.000	0.000
313	A	431	GLU	-1	-0.839	-0.938	58.775	-0.015	-0.015	0.000	0.000	0.000	0.000
314	A	432	LYS	1	0.937	1.003	56.028	0.014	0.014	0.000	0.000	0.000	0.000
315	A	433	TYR	0	-0.030	-0.025	54.860	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	434	VAL	0	0.003	0.008	54.140	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	435	TYR	0	0.015	-0.002	47.287	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	436	ILE	0	0.018	0.002	51.364	0.001	0.001	0.000	0.000	0.000	0.000
319	A	437	LYS	1	0.835	0.908	44.467	0.052	0.052	0.000	0.000	0.000	0.000
320	A	438	TYR	0	-0.030	-0.027	48.247	0.001	0.001	0.000	0.000	0.000	0.000
321	A	439	VAL	0	0.026	-0.005	42.899	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	440	PRO	0	-0.039	-0.002	43.820	0.003	0.003	0.000	0.000	0.000	0.000
323	A	441	LEU	0	0.005	0.004	40.012	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	442	PHE	0	0.002	-0.022	38.419	0.002	0.002	0.000	0.000	0.000	0.000
325	A	443	ASN	0	-0.007	-0.007	36.370	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	444	GLU	-1	-0.836	-0.928	30.678	-0.088	-0.088	0.000	0.000	0.000	0.000
327	A	445	LYS	1	0.804	0.890	33.413	0.061	0.061	0.000	0.000	0.000	0.000
328	A	446	GLY	0	0.012	0.015	35.628	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	447	GLU	-1	-0.846	-0.889	37.845	-0.060	-0.060	0.000	0.000	0.000	0.000
330	A	448	TYR	0	-0.017	-0.019	40.529	0.002	0.002	0.000	0.000	0.000	0.000
331	A	449	ILE	0	-0.042	-0.033	39.277	0.002	0.002	0.000	0.000	0.000	0.000
332	A	450	GLY	0	0.023	0.007	43.300	0.004	0.004	0.000	0.000	0.000	0.000
333	A	451	THR	0	-0.077	-0.047	45.407	-0.004	-0.004	0.000	0.000	0.000	0.000
334	A	452	LEU	0	0.019	0.022	42.357	0.003	0.003	0.000	0.000	0.000	0.000
335	A	453	GLU	-1	-0.784	-0.832	46.294	-0.028	-0.028	0.000	0.000	0.000	0.000
336	A	454	MET	0	0.024	0.012	43.647	0.000	0.000	0.000	0.000	0.000	0.000
337	A	455	THR	0	-0.038	-0.029	47.694	0.000	0.000	0.000	0.000	0.000	0.000
338	A	456	MET	0	0.051	0.041	45.840	0.000	0.000	0.000	0.000	0.000	0.000
339	A	457	ASP	-1	-0.768	-0.893	50.240	-0.022	-0.022	0.000	0.000	0.000	0.000
340	A	458	ILE	0	-0.003	-0.009	49.030	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	459	ALA	0	-0.014	-0.013	51.251	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	460	PRO	0	-0.065	-0.037	49.852	0.000	0.000	0.000	0.000	0.000	0.000
343	A	461	TYR	0	0.082	0.028	45.289	0.000	0.000	0.000	0.000	0.000	0.000
344	A	462	LYS	1	0.859	0.934	48.960	0.031	0.031	0.000	0.000	0.000	0.000
345	A	463	LYS	1	0.939	0.985	50.966	0.018	0.018	0.000	0.000	0.000	0.000
346	A	464	ILE	0	-0.039	-0.002	45.002	0.002	0.002	0.000	0.000	0.000	0.000
347	A	465	GLU	-1	-0.890	-0.951	48.387	-0.032	-0.032	0.000	0.000	0.000	0.000
348	A	466	GLY	0	-0.037	-0.004	46.345	0.002	0.002	0.000	0.000	0.000	0.000
349	A	467	GLU	-1	-0.810	-0.873	39.656	-0.041	-0.041	0.000	0.000	0.000	0.000
350	A	468	LYS	1	0.842	0.916	42.326	0.011	0.011	0.000	0.000	0.000	0.000
351	A	469	ARG	1	0.789	0.858	34.992	0.038	0.038	0.000	0.000	0.000	0.000
352	A	470	LEU	0	0.004	0.010	38.546	0.002	0.002	0.000	0.000	0.000	0.000
353	A	471	LEU	0	0.015	0.000	39.775	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	472	ASP	-1	-0.890	-0.946	43.029	-0.005	-0.005	0.000	0.000	0.000	0.000
355	A	473	TRP	0	0.026	0.027	41.791	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:119:LEU)