FMO DATABASE

FMODB ID: 76LKK

Calculation Name: 4CFI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4CFI

Chain ID: A

ChEMBL ID:

UniProt ID: P70944

Base Structure: X-ray

Registration Date: 2023-09-24

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	258
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2582414.094652
FMO2-HF: Nuclear repulsion	2491280.39752
FMO2-HF: Total energy	-91133.697131
FMO2-MP2: Total energy	-91400.173448

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:69:ASP)

Summations of interaction energy for fragment #1(A:69:ASP)

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.
-44.481	-35.177	3.491	-5.246	-7.548	0.033

Interaction energy analysis for fragmet #1(A:69:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.830 / q_NPA : -0.927

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	71	VAL	0	0.014	0.004	3.872	-12.842	-10.632	0.033	-1.194	-1.049	0.006
4	A	72	SER	0	-0.018	0.001	2.404	-7.719	-6.905	0.646	-0.580	-0.880	0.000
5	A	73	ILE	0	0.011	0.018	3.019	-8.243	-6.204	0.333	-0.922	-1.449	0.006
6	A	74	LEU	0	-0.001	0.007	5.712	-5.084	-5.084	0.000	0.000	0.000	0.000
7	A	75	GLN	0	0.009	0.006	7.631	-3.518	-3.518	0.000	0.000	0.000	0.000
8	A	76	THR	0	-0.035	-0.032	7.095	-3.192	-3.192	0.000	0.000	0.000	0.000
9	A	77	ALA	0	0.033	0.008	9.676	-2.270	-2.270	0.000	0.000	0.000	0.000
10	A	78	SER	0	0.018	-0.006	11.754	-2.325	-2.325	0.000	0.000	0.000	0.000
11	A	79	SER	0	0.019	0.018	12.659	-1.808	-1.808	0.000	0.000	0.000	0.000
12	A	80	GLY	0	0.011	0.019	14.094	-1.323	-1.323	0.000	0.000	0.000	0.000
13	A	81	LEU	0	0.022	-0.002	15.960	-1.348	-1.348	0.000	0.000	0.000	0.000
14	A	82	THR	0	-0.027	-0.013	16.808	-1.231	-1.231	0.000	0.000	0.000	0.000
15	A	83	SER	0	-0.034	-0.021	17.952	-1.015	-1.015	0.000	0.000	0.000	0.000
16	A	84	LEU	0	-0.006	-0.002	20.118	-0.738	-0.738	0.000	0.000	0.000	0.000
17	A	85	THR	0	-0.007	-0.021	21.448	-0.767	-0.767	0.000	0.000	0.000	0.000
18	A	86	ASN	0	-0.053	-0.026	22.583	-0.970	-0.970	0.000	0.000	0.000	0.000
19	A	87	SER	0	0.034	0.012	24.983	-0.349	-0.349	0.000	0.000	0.000	0.000
20	A	88	LEU	0	-0.012	-0.008	24.945	-0.467	-0.467	0.000	0.000	0.000	0.000
21	A	89	GLN	0	0.013	0.001	26.664	-0.680	-0.680	0.000	0.000	0.000	0.000
22	A	90	ARG	1	0.830	0.905	29.348	-9.582	-9.582	0.000	0.000	0.000	0.000
23	A	91	ILE	0	0.032	0.010	30.018	-0.343	-0.343	0.000	0.000	0.000	0.000
24	A	92	ARG	1	0.852	0.916	31.339	-10.048	-10.048	0.000	0.000	0.000	0.000
25	A	93	GLN	0	-0.042	-0.027	32.618	-0.490	-0.490	0.000	0.000	0.000	0.000
26	A	94	LEU	0	-0.023	-0.002	34.344	-0.265	-0.265	0.000	0.000	0.000	0.000
27	A	95	ALA	0	0.045	0.021	36.865	-0.242	-0.242	0.000	0.000	0.000	0.000
28	A	96	VAL	0	0.014	0.018	38.428	-0.222	-0.222	0.000	0.000	0.000	0.000
29	A	97	GLN	0	-0.039	-0.026	39.809	-0.064	-0.064	0.000	0.000	0.000	0.000
30	A	98	ALA	0	-0.036	-0.021	41.378	-0.194	-0.194	0.000	0.000	0.000	0.000
31	A	99	SER	0	-0.011	-0.020	42.374	-0.110	-0.110	0.000	0.000	0.000	0.000
32	A	100	ASN	0	-0.024	-0.009	43.301	-0.097	-0.097	0.000	0.000	0.000	0.000
33	A	101	GLY	0	0.001	0.004	46.553	-0.153	-0.153	0.000	0.000	0.000	0.000
34	A	102	PRO	0	-0.036	-0.008	48.869	0.093	0.093	0.000	0.000	0.000	0.000
35	A	103	LEU	0	0.016	0.018	45.407	0.030	0.030	0.000	0.000	0.000	0.000
36	A	104	SER	0	-0.038	-0.041	49.816	-0.104	-0.104	0.000	0.000	0.000	0.000
37	A	105	ALA	0	0.031	-0.007	48.995	0.132	0.132	0.000	0.000	0.000	0.000
38	A	106	SER	0	0.010	-0.008	47.606	0.107	0.107	0.000	0.000	0.000	0.000
39	A	107	ASP	-1	-0.826	-0.870	45.855	6.670	6.670	0.000	0.000	0.000	0.000
40	A	108	ALA	0	0.019	0.010	44.217	0.205	0.205	0.000	0.000	0.000	0.000
41	A	109	SER	0	-0.004	-0.004	43.104	0.174	0.174	0.000	0.000	0.000	0.000
42	A	110	ALA	0	-0.024	-0.005	41.859	0.197	0.197	0.000	0.000	0.000	0.000
43	A	111	LEU	0	-0.002	-0.004	39.731	0.252	0.252	0.000	0.000	0.000	0.000
44	A	112	GLN	0	0.058	0.029	37.494	0.318	0.318	0.000	0.000	0.000	0.000
45	A	113	GLN	0	-0.051	-0.012	37.436	0.104	0.104	0.000	0.000	0.000	0.000
46	A	114	GLU	-1	-0.808	-0.901	34.989	9.132	9.132	0.000	0.000	0.000	0.000
47	A	115	VAL	0	0.018	0.007	33.717	0.389	0.389	0.000	0.000	0.000	0.000
48	A	116	ALA	0	0.024	0.016	32.742	0.360	0.360	0.000	0.000	0.000	0.000
49	A	117	GLN	0	-0.010	0.007	31.929	0.452	0.452	0.000	0.000	0.000	0.000
50	A	118	GLN	0	-0.011	-0.003	28.792	0.742	0.742	0.000	0.000	0.000	0.000
51	A	119	ILE	0	0.010	0.008	27.996	0.544	0.544	0.000	0.000	0.000	0.000
52	A	120	SER	0	-0.037	-0.025	27.843	0.384	0.384	0.000	0.000	0.000	0.000
53	A	121	GLU	-1	-0.757	-0.834	23.129	13.335	13.335	0.000	0.000	0.000	0.000
54	A	122	VAL	0	-0.022	-0.012	23.603	0.671	0.671	0.000	0.000	0.000	0.000
55	A	123	ASN	0	0.004	-0.009	22.691	0.956	0.956	0.000	0.000	0.000	0.000
56	A	124	ARG	1	0.811	0.893	19.637	-13.262	-13.262	0.000	0.000	0.000	0.000
57	A	125	ILE	0	-0.007	-0.006	18.327	0.850	0.850	0.000	0.000	0.000	0.000
58	A	126	ALA	0	-0.008	0.009	17.934	1.102	1.102	0.000	0.000	0.000	0.000
59	A	127	SER	0	-0.054	-0.039	17.952	0.790	0.790	0.000	0.000	0.000	0.000
60	A	128	GLN	0	-0.008	0.003	17.314	0.387	0.387	0.000	0.000	0.000	0.000
61	A	129	THR	0	-0.030	-0.019	12.723	0.706	0.706	0.000	0.000	0.000	0.000
62	A	130	ASN	0	-0.047	-0.032	11.589	1.765	1.765	0.000	0.000	0.000	0.000
63	A	131	TYR	0	0.042	0.009	3.019	0.592	2.069	0.163	-0.612	-1.028	-0.004
64	A	132	ASN	0	-0.001	-0.001	5.523	-2.523	-2.523	0.000	0.000	0.000	0.000
65	A	133	GLY	0	0.046	0.037	9.035	-0.578	-0.578	0.000	0.000	0.000	0.000
66	A	134	LYS	1	0.832	0.905	8.847	-27.123	-27.123	0.000	0.000	0.000	0.000
67	A	135	ASN	0	-0.016	-0.020	10.768	2.119	2.119	0.000	0.000	0.000	0.000
68	A	136	ILE	0	-0.029	-0.017	8.810	1.349	1.349	0.000	0.000	0.000	0.000
69	A	137	LEU	0	0.016	0.014	12.276	-0.248	-0.248	0.000	0.000	0.000	0.000
70	A	138	ASP	-1	-0.764	-0.844	15.770	17.846	17.846	0.000	0.000	0.000	0.000
71	A	139	GLY	0	0.043	0.036	16.401	-1.236	-1.236	0.000	0.000	0.000	0.000
72	A	140	SER	0	-0.114	-0.082	14.910	0.877	0.877	0.000	0.000	0.000	0.000
73	A	141	ALA	0	0.000	-0.002	10.387	0.429	0.429	0.000	0.000	0.000	0.000
74	A	142	GLY	0	0.001	0.013	11.515	1.519	1.519	0.000	0.000	0.000	0.000
75	A	143	THR	0	-0.017	-0.020	12.470	-0.466	-0.466	0.000	0.000	0.000	0.000
76	A	144	LEU	0	-0.003	0.019	6.288	1.247	1.247	0.000	0.000	0.000	0.000
77	A	145	SER	0	0.030	0.001	7.355	-3.763	-3.763	0.000	0.000	0.000	0.000
78	A	146	PHE	0	0.011	0.018	2.455	-4.426	-1.675	2.317	-1.939	-3.130	0.025
79	A	147	GLN	0	-0.028	-0.023	5.617	-5.803	-5.790	-0.001	0.001	-0.012	0.000
80	A	148	VAL	0	-0.033	-0.021	7.188	3.489	3.489	0.000	0.000	0.000	0.000
81	A	149	GLY	0	0.034	0.011	9.709	-2.982	-2.982	0.000	0.000	0.000	0.000
82	A	150	ALA	0	-0.001	0.004	12.293	1.223	1.223	0.000	0.000	0.000	0.000
83	A	151	ASN	0	-0.041	-0.006	15.052	-1.299	-1.299	0.000	0.000	0.000	0.000
84	A	152	VAL	0	0.055	0.014	14.762	1.580	1.580	0.000	0.000	0.000	0.000
85	A	153	GLY	0	0.031	0.014	13.982	-0.871	-0.871	0.000	0.000	0.000	0.000
86	A	154	GLN	0	-0.014	0.016	13.478	-0.978	-0.978	0.000	0.000	0.000	0.000
87	A	155	THR	0	0.024	0.012	9.493	1.363	1.363	0.000	0.000	0.000	0.000
88	A	156	VAL	0	-0.060	-0.016	8.317	-3.488	-3.488	0.000	0.000	0.000	0.000
89	A	157	SER	0	-0.002	-0.021	8.586	2.930	2.930	0.000	0.000	0.000	0.000
90	A	158	VAL	0	-0.020	-0.021	8.444	-1.477	-1.477	0.000	0.000	0.000	0.000
91	A	159	ASP	-1	-0.836	-0.898	10.971	20.591	20.591	0.000	0.000	0.000	0.000
92	A	160	LEU	0	-0.028	-0.015	9.916	0.047	0.047	0.000	0.000	0.000	0.000
93	A	161	THR	0	-0.039	-0.033	14.242	-1.027	-1.027	0.000	0.000	0.000	0.000
94	A	162	GLN	0	-0.077	-0.033	17.200	-1.091	-1.091	0.000	0.000	0.000	0.000
95	A	163	SER	0	-0.026	-0.022	18.772	0.181	0.181	0.000	0.000	0.000	0.000
96	A	164	MET	0	-0.001	-0.002	18.475	-0.865	-0.865	0.000	0.000	0.000	0.000
97	A	165	SER	0	0.006	-0.003	21.105	-0.757	-0.757	0.000	0.000	0.000	0.000
98	A	166	ALA	0	0.057	0.023	23.534	-0.238	-0.238	0.000	0.000	0.000	0.000
99	A	167	ALA	0	-0.026	-0.009	26.989	-0.410	-0.410	0.000	0.000	0.000	0.000
100	A	168	LYS	1	0.855	0.921	24.279	-12.350	-12.350	0.000	0.000	0.000	0.000
101	A	169	ILE	0	0.049	0.041	23.376	0.243	0.243	0.000	0.000	0.000	0.000
102	A	170	GLY	0	0.061	0.032	26.586	-0.358	-0.358	0.000	0.000	0.000	0.000
103	A	171	GLY	0	-0.050	-0.018	29.803	0.089	0.089	0.000	0.000	0.000	0.000
104	A	172	GLY	0	0.000	0.000	32.794	0.010	0.010	0.000	0.000	0.000	0.000
105	A	173	MET	0	-0.018	0.023	33.437	-0.328	-0.328	0.000	0.000	0.000	0.000
106	A	174	VAL	0	0.025	0.025	35.436	0.258	0.258	0.000	0.000	0.000	0.000
107	A	175	GLN	0	-0.012	0.004	34.746	0.185	0.185	0.000	0.000	0.000	0.000
108	A	176	THR	0	-0.010	-0.018	36.572	-0.288	-0.288	0.000	0.000	0.000	0.000
109	A	177	GLY	0	-0.007	-0.002	39.298	0.142	0.142	0.000	0.000	0.000	0.000
110	A	178	GLN	0	0.019	0.021	37.692	-0.259	-0.259	0.000	0.000	0.000	0.000
111	A	179	THR	0	0.008	-0.012	42.177	-0.034	-0.034	0.000	0.000	0.000	0.000
112	A	180	LEU	0	-0.022	0.001	42.287	0.038	0.038	0.000	0.000	0.000	0.000
113	A	181	GLY	0	0.017	-0.008	45.642	-0.025	-0.025	0.000	0.000	0.000	0.000
114	A	182	THR	0	-0.015	-0.025	49.254	0.062	0.062	0.000	0.000	0.000	0.000
115	A	183	ILE	0	-0.034	-0.006	52.854	-0.058	-0.058	0.000	0.000	0.000	0.000
116	A	184	LYS	1	0.855	0.914	55.747	-5.171	-5.171	0.000	0.000	0.000	0.000
117	A	185	VAL	0	-0.049	-0.032	58.958	0.014	0.014	0.000	0.000	0.000	0.000
118	A	186	ALA	0	0.037	0.013	61.703	-0.042	-0.042	0.000	0.000	0.000	0.000
119	A	187	ILE	0	-0.025	0.011	60.758	-0.040	-0.040	0.000	0.000	0.000	0.000
120	A	188	ASP	-1	-0.716	-0.853	65.311	4.960	4.960	0.000	0.000	0.000	0.000
121	A	189	SER	0	0.004	-0.002	63.750	0.071	0.071	0.000	0.000	0.000	0.000
122	A	190	SER	0	-0.081	-0.051	62.980	0.093	0.093	0.000	0.000	0.000	0.000
123	A	191	GLY	0	-0.010	-0.009	62.376	0.063	0.063	0.000	0.000	0.000	0.000
124	A	192	ALA	0	-0.040	-0.002	63.108	0.014	0.014	0.000	0.000	0.000	0.000
125	A	193	ALA	0	0.025	0.005	66.566	0.015	0.015	0.000	0.000	0.000	0.000
126	A	194	TRP	0	-0.024	0.002	67.744	-0.072	-0.072	0.000	0.000	0.000	0.000
127	A	195	SER	0	0.003	-0.011	69.510	-0.052	-0.052	0.000	0.000	0.000	0.000
128	A	196	SER	0	-0.014	-0.018	73.244	0.016	0.016	0.000	0.000	0.000	0.000
129	A	197	GLY	0	0.001	0.011	76.007	-0.057	-0.057	0.000	0.000	0.000	0.000
130	A	198	SER	0	-0.046	-0.006	71.413	0.037	0.037	0.000	0.000	0.000	0.000
131	A	199	THR	0	-0.030	-0.022	72.279	-0.044	-0.044	0.000	0.000	0.000	0.000
132	A	200	GLY	0	0.025	0.014	69.681	0.059	0.059	0.000	0.000	0.000	0.000
133	A	201	GLN	0	-0.097	-0.055	62.400	-0.046	-0.046	0.000	0.000	0.000	0.000
134	A	202	GLU	-1	-0.870	-0.935	65.809	4.899	4.899	0.000	0.000	0.000	0.000
135	A	203	THR	0	-0.055	-0.027	60.019	0.094	0.094	0.000	0.000	0.000	0.000
136	A	204	THR	0	0.023	-0.001	62.284	0.017	0.017	0.000	0.000	0.000	0.000
137	A	205	GLN	0	-0.036	-0.031	57.233	0.107	0.107	0.000	0.000	0.000	0.000
138	A	206	ILE	0	0.002	0.009	54.048	-0.019	-0.019	0.000	0.000	0.000	0.000
139	A	207	ASN	0	-0.012	0.021	50.941	0.073	0.073	0.000	0.000	0.000	0.000
140	A	208	VAL	0	-0.001	-0.008	48.149	-0.023	-0.023	0.000	0.000	0.000	0.000
141	A	209	VAL	0	0.012	0.005	44.796	0.100	0.100	0.000	0.000	0.000	0.000
142	A	210	SER	0	0.023	-0.006	40.498	-0.105	-0.105	0.000	0.000	0.000	0.000
143	A	211	ASP	-1	-0.738	-0.869	41.731	7.835	7.835	0.000	0.000	0.000	0.000
144	A	212	GLY	0	-0.012	0.004	37.937	0.101	0.101	0.000	0.000	0.000	0.000
145	A	213	LYS	1	0.734	0.852	36.894	-8.160	-8.160	0.000	0.000	0.000	0.000
146	A	214	GLY	0	0.050	0.026	39.010	-0.032	-0.032	0.000	0.000	0.000	0.000
147	A	215	GLY	0	0.015	0.008	40.595	-0.148	-0.148	0.000	0.000	0.000	0.000
148	A	216	PHE	0	-0.043	-0.019	43.969	0.085	0.085	0.000	0.000	0.000	0.000
149	A	217	THR	0	-0.046	-0.011	46.256	-0.088	-0.088	0.000	0.000	0.000	0.000
150	A	218	PHE	0	0.050	0.003	48.636	0.019	0.019	0.000	0.000	0.000	0.000
151	A	219	THR	0	0.002	0.005	51.511	-0.035	-0.035	0.000	0.000	0.000	0.000
152	A	220	ASP	-1	-0.706	-0.856	54.104	5.583	5.583	0.000	0.000	0.000	0.000
153	A	221	GLN	0	0.029	0.009	56.225	0.111	0.111	0.000	0.000	0.000	0.000
154	A	222	ASN	0	-0.073	-0.023	57.865	-0.021	-0.021	0.000	0.000	0.000	0.000
155	A	223	ASN	0	-0.071	-0.035	52.782	0.124	0.124	0.000	0.000	0.000	0.000
156	A	224	GLN	0	-0.020	-0.011	53.950	0.103	0.103	0.000	0.000	0.000	0.000
157	A	225	ALA	0	0.004	0.001	53.488	0.011	0.011	0.000	0.000	0.000	0.000
158	A	226	LEU	0	0.012	0.012	54.960	-0.118	-0.118	0.000	0.000	0.000	0.000
159	A	227	SER	0	0.007	-0.005	56.362	0.078	0.078	0.000	0.000	0.000	0.000
160	A	228	SER	0	0.044	0.009	56.081	0.005	0.005	0.000	0.000	0.000	0.000
161	A	229	THR	0	-0.017	0.002	57.190	0.063	0.063	0.000	0.000	0.000	0.000
162	A	230	ALA	0	0.076	0.044	59.469	0.002	0.002	0.000	0.000	0.000	0.000
163	A	231	VAL	0	-0.018	-0.017	53.090	0.030	0.030	0.000	0.000	0.000	0.000
164	A	232	THR	0	-0.042	-0.032	56.201	0.069	0.069	0.000	0.000	0.000	0.000
165	A	233	ALA	0	-0.018	-0.008	57.517	0.002	0.002	0.000	0.000	0.000	0.000
166	A	234	VAL	0	-0.040	-0.005	57.316	-0.068	-0.068	0.000	0.000	0.000	0.000
167	A	235	PHE	0	0.016	-0.007	53.363	0.023	0.023	0.000	0.000	0.000	0.000
168	A	236	GLY	0	0.022	0.032	54.058	0.098	0.098	0.000	0.000	0.000	0.000
169	A	237	SER	0	-0.031	-0.035	54.041	0.050	0.050	0.000	0.000	0.000	0.000
170	A	238	SER	0	-0.034	-0.022	49.626	0.041	0.041	0.000	0.000	0.000	0.000
171	A	239	THR	0	0.022	0.028	48.742	0.162	0.162	0.000	0.000	0.000	0.000
172	A	240	ALA	0	0.039	0.031	46.126	0.128	0.128	0.000	0.000	0.000	0.000
173	A	241	GLY	0	0.023	0.011	42.473	-0.028	-0.028	0.000	0.000	0.000	0.000
174	A	242	THR	0	-0.009	-0.017	41.380	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	243	GLY	0	0.008	0.026	37.790	0.147	0.147	0.000	0.000	0.000	0.000
176	A	244	THR	0	-0.040	-0.041	33.223	0.088	0.088	0.000	0.000	0.000	0.000
177	A	245	ALA	0	0.049	0.006	29.216	0.004	0.004	0.000	0.000	0.000	0.000
178	A	246	ALA	0	0.028	0.023	28.787	0.216	0.216	0.000	0.000	0.000	0.000
179	A	247	SER	0	-0.044	-0.032	29.908	-0.048	-0.048	0.000	0.000	0.000	0.000
180	A	248	PRO	0	-0.009	0.017	32.538	-0.285	-0.285	0.000	0.000	0.000	0.000
181	A	249	SER	0	0.015	-0.005	35.484	-0.054	-0.054	0.000	0.000	0.000	0.000
182	A	250	PHE	0	-0.001	-0.017	36.399	0.132	0.132	0.000	0.000	0.000	0.000
183	A	251	GLN	0	-0.022	0.002	41.867	0.047	0.047	0.000	0.000	0.000	0.000
184	A	252	THR	0	-0.030	-0.017	45.490	0.033	0.033	0.000	0.000	0.000	0.000
185	A	253	LEU	0	-0.029	-0.002	48.048	-0.098	-0.098	0.000	0.000	0.000	0.000
186	A	254	ALA	0	0.018	0.006	50.373	-0.035	-0.035	0.000	0.000	0.000	0.000
187	A	255	LEU	0	0.022	0.002	54.004	0.021	0.021	0.000	0.000	0.000	0.000
188	A	256	SER	0	-0.005	0.002	57.104	-0.080	-0.080	0.000	0.000	0.000	0.000
189	A	257	THR	0	0.037	-0.002	60.591	-0.010	-0.010	0.000	0.000	0.000	0.000
190	A	258	SER	0	-0.010	-0.013	63.537	-0.077	-0.077	0.000	0.000	0.000	0.000
191	A	259	ALA	0	0.031	0.023	60.583	-0.043	-0.043	0.000	0.000	0.000	0.000
192	A	260	THR	0	0.007	-0.017	60.859	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	261	SER	0	-0.014	-0.002	64.000	-0.032	-0.032	0.000	0.000	0.000	0.000
194	A	262	ALA	0	0.015	0.022	67.382	-0.072	-0.072	0.000	0.000	0.000	0.000
195	A	263	LEU	0	-0.054	-0.012	63.541	-0.028	-0.028	0.000	0.000	0.000	0.000
196	A	264	SER	0	-0.023	-0.030	66.293	-0.022	-0.022	0.000	0.000	0.000	0.000
197	A	265	ALA	0	0.069	0.019	65.763	0.072	0.072	0.000	0.000	0.000	0.000
198	A	266	THR	0	0.012	-0.001	63.062	0.071	0.071	0.000	0.000	0.000	0.000
199	A	267	ASP	-1	-0.766	-0.844	62.060	5.181	5.181	0.000	0.000	0.000	0.000
200	A	268	GLN	0	0.002	0.003	60.950	0.121	0.121	0.000	0.000	0.000	0.000
201	A	269	ALA	0	-0.004	0.016	60.142	0.107	0.107	0.000	0.000	0.000	0.000
202	A	270	ASN	0	0.006	-0.007	57.613	0.179	0.179	0.000	0.000	0.000	0.000
203	A	271	ALA	0	0.006	0.010	56.281	0.134	0.134	0.000	0.000	0.000	0.000
204	A	272	THR	0	-0.016	-0.020	55.630	0.119	0.119	0.000	0.000	0.000	0.000
205	A	273	ALA	0	-0.009	-0.008	53.836	0.130	0.130	0.000	0.000	0.000	0.000
206	A	274	MET	0	-0.005	0.025	51.416	0.217	0.217	0.000	0.000	0.000	0.000
207	A	275	VAL	0	0.016	0.005	50.829	0.160	0.160	0.000	0.000	0.000	0.000
208	A	276	ALA	0	-0.012	0.002	50.144	0.152	0.152	0.000	0.000	0.000	0.000
209	A	277	GLN	0	-0.031	-0.022	46.934	0.114	0.114	0.000	0.000	0.000	0.000
210	A	278	ILE	0	0.011	0.004	46.168	0.202	0.202	0.000	0.000	0.000	0.000
211	A	279	ASN	0	-0.049	-0.037	45.476	0.275	0.275	0.000	0.000	0.000	0.000
212	A	280	ALA	0	0.002	0.007	43.972	0.183	0.183	0.000	0.000	0.000	0.000
213	A	281	VAL	0	-0.021	-0.025	41.276	0.235	0.235	0.000	0.000	0.000	0.000
214	A	282	ASN	0	-0.044	-0.034	40.685	0.355	0.355	0.000	0.000	0.000	0.000
215	A	283	LYS	1	0.852	0.946	35.980	-8.642	-8.642	0.000	0.000	0.000	0.000
216	A	284	PRO	0	0.026	0.032	35.850	-0.069	-0.069	0.000	0.000	0.000	0.000
217	A	285	GLN	0	-0.001	-0.018	35.774	0.272	0.272	0.000	0.000	0.000	0.000
218	A	286	THR	0	0.013	0.013	30.083	-0.017	-0.017	0.000	0.000	0.000	0.000
219	A	287	VAL	0	0.035	0.000	28.323	-0.244	-0.244	0.000	0.000	0.000	0.000
220	A	288	SER	0	-0.051	-0.032	29.938	-0.277	-0.277	0.000	0.000	0.000	0.000
221	A	289	ASN	0	-0.066	-0.036	31.398	-0.399	-0.399	0.000	0.000	0.000	0.000
222	A	290	LEU	0	-0.025	0.013	32.861	-0.266	-0.266	0.000	0.000	0.000	0.000
223	A	291	ASP	-1	-0.812	-0.893	36.123	7.815	7.815	0.000	0.000	0.000	0.000
224	A	292	ILE	0	-0.029	-0.018	37.768	-0.117	-0.117	0.000	0.000	0.000	0.000
225	A	293	SER	0	-0.059	-0.048	40.637	-0.209	-0.209	0.000	0.000	0.000	0.000
226	A	294	THR	0	-0.019	-0.015	43.743	-0.218	-0.218	0.000	0.000	0.000	0.000
227	A	295	GLN	0	0.039	0.009	44.131	0.160	0.160	0.000	0.000	0.000	0.000
228	A	296	THR	0	0.012	-0.004	44.350	0.102	0.102	0.000	0.000	0.000	0.000
229	A	297	GLY	0	0.036	0.041	41.563	0.155	0.155	0.000	0.000	0.000	0.000
230	A	298	ALA	0	0.022	0.005	39.898	0.273	0.273	0.000	0.000	0.000	0.000
231	A	299	TYR	0	0.034	0.004	39.531	0.149	0.149	0.000	0.000	0.000	0.000
232	A	300	GLN	0	-0.020	-0.008	38.730	0.136	0.136	0.000	0.000	0.000	0.000
233	A	301	ALA	0	0.002	-0.005	35.802	0.302	0.302	0.000	0.000	0.000	0.000
234	A	302	MET	0	-0.042	-0.008	34.837	0.297	0.297	0.000	0.000	0.000	0.000
235	A	303	VAL	0	0.054	0.039	34.741	0.292	0.292	0.000	0.000	0.000	0.000
236	A	304	SER	0	-0.041	-0.022	32.753	0.467	0.467	0.000	0.000	0.000	0.000
237	A	305	ILE	0	0.018	-0.001	30.191	0.502	0.502	0.000	0.000	0.000	0.000
238	A	306	ASP	-1	-0.821	-0.884	29.872	9.842	9.842	0.000	0.000	0.000	0.000
239	A	307	ASN	0	-0.036	-0.036	29.949	0.436	0.436	0.000	0.000	0.000	0.000
240	A	308	ALA	0	-0.022	-0.004	26.949	0.512	0.512	0.000	0.000	0.000	0.000
241	A	309	LEU	0	-0.004	-0.008	25.533	0.650	0.650	0.000	0.000	0.000	0.000
242	A	310	ALA	0	-0.012	0.010	25.457	0.489	0.489	0.000	0.000	0.000	0.000
243	A	311	THR	0	-0.031	-0.024	22.863	0.444	0.444	0.000	0.000	0.000	0.000
244	A	312	VAL	0	0.005	-0.003	20.468	0.777	0.777	0.000	0.000	0.000	0.000
245	A	313	ASN	0	-0.038	-0.034	20.585	0.987	0.987	0.000	0.000	0.000	0.000
246	A	314	ASN	0	-0.047	-0.011	21.502	0.842	0.842	0.000	0.000	0.000	0.000
247	A	315	LEU	0	0.057	0.031	16.149	0.523	0.523	0.000	0.000	0.000	0.000
248	A	316	GLN	0	0.085	0.055	16.141	2.258	2.258	0.000	0.000	0.000	0.000
249	A	317	ALA	0	-0.008	0.009	16.976	0.803	0.803	0.000	0.000	0.000	0.000
250	A	318	THR	0	-0.080	-0.047	15.966	0.798	0.798	0.000	0.000	0.000	0.000
251	A	319	LEU	0	0.009	0.001	12.140	1.581	1.581	0.000	0.000	0.000	0.000
252	A	320	GLY	0	0.044	0.020	12.851	1.573	1.573	0.000	0.000	0.000	0.000
253	A	321	ALA	0	-0.018	-0.013	14.996	0.358	0.358	0.000	0.000	0.000	0.000
254	A	322	ALA	0	-0.010	-0.010	10.512	0.361	0.361	0.000	0.000	0.000	0.000
255	A	323	GLN	0	-0.004	-0.014	9.721	1.730	1.730	0.000	0.000	0.000	0.000
256	A	324	ASN	0	-0.046	-0.024	11.425	0.150	0.150	0.000	0.000	0.000	0.000
257	A	325	ARG	1	0.904	0.954	12.253	-22.444	-22.444	0.000	0.000	0.000	0.000
258	A	326	PHE	0	-0.065	-0.019	5.449	0.760	0.760	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:69:ASP)