FMO DATABASE

FMODB ID: 2NNGR

Calculation Name: 5C5S-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5C5S

Chain ID: A

ChEMBL ID:

UniProt ID: Q13459

Base Structure: X-ray

Registration Date: 2023-09-21

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	210
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2452110.118475
FMO2-HF: Nuclear repulsion	2368187.004304
FMO2-HF: Total energy	-83923.11417
FMO2-MP2: Total energy	-84164.584492

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:109:PHE)

Summations of interaction energy for fragment #1(A:109:PHE)

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.
-7.999	-3.825	1.488	-1.853	-3.81	-0.002

Interaction energy analysis for fragmet #1(A:109:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : -0.009

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	111	GLY	0	-0.013	-0.005	3.896	-1.467	-0.270	-0.011	-0.497	-0.689	0.002
4	A	112	VAL	0	-0.041	-0.008	2.365	0.181	0.883	1.318	-0.554	-1.466	-0.002
5	A	113	GLU	-1	-0.906	-0.950	3.118	-5.394	-4.294	0.066	-0.490	-0.677	-0.005
6	A	114	PRO	0	-0.041	-0.021	3.183	-0.651	0.443	0.116	-0.301	-0.909	0.003
7	A	115	GLY	0	-0.014	0.012	4.910	0.376	0.457	-0.001	-0.011	-0.069	0.000
8	A	116	HIS	0	0.005	-0.024	8.373	-0.097	-0.097	0.000	0.000	0.000	0.000
9	A	117	PHE	0	-0.051	-0.031	11.012	0.075	0.075	0.000	0.000	0.000	0.000
10	A	118	GLY	0	0.010	0.010	10.278	0.019	0.019	0.000	0.000	0.000	0.000
11	A	119	VAL	0	0.007	0.007	6.200	0.051	0.051	0.000	0.000	0.000	0.000
12	A	120	CYS	0	-0.018	-0.021	7.892	0.067	0.067	0.000	0.000	0.000	0.000
13	A	121	VAL	0	0.049	0.029	9.819	-0.106	-0.106	0.000	0.000	0.000	0.000
14	A	122	ASP	-1	-0.865	-0.936	11.280	-0.519	-0.519	0.000	0.000	0.000	0.000
15	A	123	SER	0	-0.055	-0.031	6.974	-0.079	-0.079	0.000	0.000	0.000	0.000
16	A	124	LEU	0	-0.058	-0.023	9.040	-0.134	-0.134	0.000	0.000	0.000	0.000
17	A	125	THR	0	-0.055	-0.032	11.491	0.101	0.101	0.000	0.000	0.000	0.000
18	A	126	SER	0	-0.007	-0.014	13.281	-0.054	-0.054	0.000	0.000	0.000	0.000
19	A	127	ASP	-1	-0.857	-0.933	15.780	-0.334	-0.334	0.000	0.000	0.000	0.000
20	A	128	LYS	1	0.868	0.929	18.123	0.409	0.409	0.000	0.000	0.000	0.000
21	A	129	ALA	0	-0.042	-0.022	16.571	0.008	0.008	0.000	0.000	0.000	0.000
22	A	130	SER	0	0.075	0.051	17.253	-0.042	-0.042	0.000	0.000	0.000	0.000
23	A	131	VAL	0	-0.003	0.008	18.948	0.006	0.006	0.000	0.000	0.000	0.000
24	A	132	PRO	0	0.017	0.013	14.575	-0.021	-0.021	0.000	0.000	0.000	0.000
25	A	133	ILE	0	0.038	0.013	15.170	0.044	0.044	0.000	0.000	0.000	0.000
26	A	134	VAL	0	-0.013	-0.013	14.737	0.042	0.042	0.000	0.000	0.000	0.000
27	A	135	LEU	0	-0.014	0.006	17.464	0.039	0.039	0.000	0.000	0.000	0.000
28	A	136	GLU	-1	-0.765	-0.870	19.739	-0.217	-0.217	0.000	0.000	0.000	0.000
29	A	137	LYS	1	0.816	0.914	20.169	0.333	0.333	0.000	0.000	0.000	0.000
30	A	138	LEU	0	-0.037	-0.020	20.196	0.025	0.025	0.000	0.000	0.000	0.000
31	A	139	LEU	0	-0.029	-0.014	23.426	0.023	0.023	0.000	0.000	0.000	0.000
32	A	140	GLU	-1	-0.874	-0.938	25.310	-0.186	-0.186	0.000	0.000	0.000	0.000
33	A	141	HIS	0	0.080	0.038	26.292	0.010	0.010	0.000	0.000	0.000	0.000
34	A	142	VAL	0	-0.049	-0.039	27.423	0.016	0.016	0.000	0.000	0.000	0.000
35	A	143	GLU	-1	-0.795	-0.876	28.822	-0.163	-0.163	0.000	0.000	0.000	0.000
36	A	144	MET	0	-0.025	0.004	30.853	0.016	0.016	0.000	0.000	0.000	0.000
37	A	145	HIS	0	-0.043	-0.018	30.435	0.013	0.013	0.000	0.000	0.000	0.000
38	A	146	GLY	0	-0.007	-0.004	32.608	0.005	0.005	0.000	0.000	0.000	0.000
39	A	147	LEU	0	0.017	0.022	32.704	0.007	0.007	0.000	0.000	0.000	0.000
40	A	148	TYR	0	0.043	0.023	35.393	0.004	0.004	0.000	0.000	0.000	0.000
41	A	149	THR	0	-0.078	-0.046	35.278	0.005	0.005	0.000	0.000	0.000	0.000
42	A	150	GLU	-1	-0.830	-0.913	37.051	-0.077	-0.077	0.000	0.000	0.000	0.000
43	A	151	GLY	0	-0.022	-0.032	36.726	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	152	LEU	0	0.001	0.009	31.598	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	153	TYR	0	0.027	-0.017	26.346	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	154	ARG	1	0.960	0.998	30.381	0.077	0.077	0.000	0.000	0.000	0.000
47	A	155	LYS	1	0.818	0.913	33.083	0.089	0.089	0.000	0.000	0.000	0.000
48	A	156	SER	0	-0.002	-0.013	29.990	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	157	GLY	0	-0.006	0.002	29.581	0.006	0.006	0.000	0.000	0.000	0.000
50	A	158	ALA	0	0.024	0.012	29.983	0.003	0.003	0.000	0.000	0.000	0.000
51	A	159	ALA	0	0.061	0.032	26.324	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	160	ASN	0	-0.040	-0.031	24.943	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	161	ARG	1	0.899	0.943	24.380	0.153	0.153	0.000	0.000	0.000	0.000
54	A	162	THR	0	-0.002	-0.013	23.305	-0.014	-0.014	0.000	0.000	0.000	0.000
55	A	163	ARG	1	0.892	0.952	20.031	0.128	0.128	0.000	0.000	0.000	0.000
56	A	164	GLU	-1	-0.825	-0.907	19.920	-0.172	-0.172	0.000	0.000	0.000	0.000
57	A	165	LEU	0	0.007	0.018	20.754	-0.023	-0.023	0.000	0.000	0.000	0.000
58	A	166	ARG	1	0.838	0.903	14.214	0.212	0.212	0.000	0.000	0.000	0.000
59	A	167	GLN	0	-0.039	-0.031	16.091	-0.014	-0.014	0.000	0.000	0.000	0.000
60	A	168	ALA	0	0.006	0.009	15.966	-0.046	-0.046	0.000	0.000	0.000	0.000
61	A	169	LEU	0	0.020	-0.009	16.847	-0.040	-0.040	0.000	0.000	0.000	0.000
62	A	170	GLN	0	0.020	0.023	10.882	-0.104	-0.104	0.000	0.000	0.000	0.000
63	A	171	THR	0	-0.028	-0.001	11.933	-0.087	-0.087	0.000	0.000	0.000	0.000
64	A	172	ASP	-1	-0.741	-0.877	13.089	-0.589	-0.589	0.000	0.000	0.000	0.000
65	A	173	PRO	0	-0.015	0.005	14.525	0.078	0.078	0.000	0.000	0.000	0.000
66	A	174	ALA	0	-0.012	-0.005	17.559	0.055	0.055	0.000	0.000	0.000	0.000
67	A	175	ALA	0	-0.009	-0.013	19.513	0.049	0.049	0.000	0.000	0.000	0.000
68	A	176	VAL	0	-0.036	-0.015	19.549	0.039	0.039	0.000	0.000	0.000	0.000
69	A	177	LYS	1	0.909	0.969	22.312	0.255	0.255	0.000	0.000	0.000	0.000
70	A	178	LEU	0	0.064	0.024	23.143	0.011	0.011	0.000	0.000	0.000	0.000
71	A	179	GLU	-1	-0.797	-0.904	26.602	-0.181	-0.181	0.000	0.000	0.000	0.000
72	A	180	ASN	0	-0.118	-0.045	28.174	0.020	0.020	0.000	0.000	0.000	0.000
73	A	181	PHE	0	-0.029	-0.023	23.966	0.001	0.001	0.000	0.000	0.000	0.000
74	A	182	PRO	0	0.021	0.024	28.876	0.003	0.003	0.000	0.000	0.000	0.000
75	A	183	ILE	0	0.117	0.047	29.585	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	184	HIS	0	0.036	0.009	29.493	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	185	ALA	0	-0.015	-0.007	26.591	0.003	0.003	0.000	0.000	0.000	0.000
78	A	186	ILE	0	0.006	0.021	25.086	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	187	THR	0	0.015	0.004	24.928	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	188	GLY	0	-0.024	-0.017	25.635	0.000	0.000	0.000	0.000	0.000	0.000
81	A	189	VAL	0	0.018	-0.006	19.751	0.001	0.001	0.000	0.000	0.000	0.000
82	A	190	LEU	0	-0.005	0.022	20.477	-0.014	-0.014	0.000	0.000	0.000	0.000
83	A	191	LYS	1	0.849	0.905	21.201	0.124	0.124	0.000	0.000	0.000	0.000
84	A	192	GLN	0	-0.122	-0.064	18.430	0.006	0.006	0.000	0.000	0.000	0.000
85	A	193	TRP	0	0.037	0.000	13.856	0.035	0.035	0.000	0.000	0.000	0.000
86	A	194	LEU	0	0.023	0.013	16.411	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	195	ARG	1	0.878	0.927	18.086	0.143	0.143	0.000	0.000	0.000	0.000
88	A	196	GLU	-1	-0.799	-0.875	14.217	-0.210	-0.210	0.000	0.000	0.000	0.000
89	A	197	LEU	0	0.023	0.037	13.025	-0.024	-0.024	0.000	0.000	0.000	0.000
90	A	198	PRO	0	0.000	-0.001	9.510	0.048	0.048	0.000	0.000	0.000	0.000
91	A	199	GLU	-1	-0.851	-0.912	12.549	-0.157	-0.157	0.000	0.000	0.000	0.000
92	A	200	PRO	0	-0.076	-0.023	15.514	-0.019	-0.019	0.000	0.000	0.000	0.000
93	A	201	LEU	0	0.052	0.019	17.564	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	202	MET	0	-0.046	-0.010	19.176	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	203	THR	0	0.006	0.004	18.569	0.021	0.021	0.000	0.000	0.000	0.000
96	A	204	PHE	0	-0.003	-0.037	16.259	0.012	0.012	0.000	0.000	0.000	0.000
97	A	205	ALA	0	-0.035	-0.009	20.453	0.016	0.016	0.000	0.000	0.000	0.000
98	A	206	GLN	0	0.017	-0.001	22.297	0.001	0.001	0.000	0.000	0.000	0.000
99	A	207	TYR	0	-0.042	-0.034	24.020	0.004	0.004	0.000	0.000	0.000	0.000
100	A	208	GLY	0	-0.011	-0.010	25.739	0.006	0.006	0.000	0.000	0.000	0.000
101	A	209	ASP	-1	-0.792	-0.899	27.368	-0.071	-0.071	0.000	0.000	0.000	0.000
102	A	210	PHE	0	0.036	-0.013	24.834	0.005	0.005	0.000	0.000	0.000	0.000
103	A	211	LEU	0	-0.052	-0.021	29.674	0.003	0.003	0.000	0.000	0.000	0.000
104	A	212	ARG	1	0.808	0.889	31.138	0.050	0.050	0.000	0.000	0.000	0.000
105	A	213	ALA	0	0.007	0.010	32.986	0.003	0.003	0.000	0.000	0.000	0.000
106	A	214	VAL	0	-0.041	-0.030	34.001	0.001	0.001	0.000	0.000	0.000	0.000
107	A	215	GLU	-1	-0.856	-0.901	35.697	-0.038	-0.038	0.000	0.000	0.000	0.000
108	A	216	LEU	0	-0.037	0.002	37.975	0.004	0.004	0.000	0.000	0.000	0.000
109	A	217	PRO	0	-0.004	-0.003	40.467	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	218	GLU	-1	-0.833	-0.888	43.631	-0.044	-0.044	0.000	0.000	0.000	0.000
111	A	219	LYS	1	0.947	0.968	41.678	0.058	0.058	0.000	0.000	0.000	0.000
112	A	220	GLN	0	-0.064	-0.060	40.997	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	221	GLU	-1	-0.822	-0.914	40.772	-0.046	-0.046	0.000	0.000	0.000	0.000
114	A	222	GLN	0	-0.012	-0.005	38.039	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	223	LEU	0	-0.034	-0.027	36.472	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	224	ALA	0	-0.013	-0.004	35.861	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	225	ALA	0	0.019	0.017	35.114	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	226	ILE	0	0.009	-0.012	31.177	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	227	TYR	0	-0.030	-0.041	30.929	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	228	ALA	0	-0.001	0.001	31.039	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	229	VAL	0	-0.029	-0.008	27.455	0.000	0.000	0.000	0.000	0.000	0.000
122	A	230	LEU	0	-0.022	-0.022	26.586	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	231	GLU	-1	-0.907	-0.945	25.899	-0.136	-0.136	0.000	0.000	0.000	0.000
124	A	232	HIS	0	-0.066	-0.021	25.385	0.000	0.000	0.000	0.000	0.000	0.000
125	A	233	LEU	0	-0.053	-0.004	21.578	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	234	PRO	0	0.001	-0.004	17.277	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	235	GLU	-1	-0.890	-0.937	18.609	-0.258	-0.258	0.000	0.000	0.000	0.000
128	A	236	ALA	0	0.064	0.041	15.440	0.005	0.005	0.000	0.000	0.000	0.000
129	A	237	ASN	0	-0.044	-0.035	16.445	-0.026	-0.026	0.000	0.000	0.000	0.000
130	A	238	HIS	0	-0.023	-0.001	18.679	0.000	0.000	0.000	0.000	0.000	0.000
131	A	239	ASN	0	0.079	0.030	20.460	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	240	SER	0	-0.039	-0.042	18.078	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	241	LEU	0	-0.021	-0.013	20.583	0.012	0.012	0.000	0.000	0.000	0.000
134	A	242	GLU	-1	-0.921	-0.954	23.277	-0.166	-0.166	0.000	0.000	0.000	0.000
135	A	243	ARG	1	0.766	0.847	23.189	0.227	0.227	0.000	0.000	0.000	0.000
136	A	244	LEU	0	0.000	0.003	22.940	0.009	0.009	0.000	0.000	0.000	0.000
137	A	245	ILE	0	-0.008	-0.016	25.415	0.014	0.014	0.000	0.000	0.000	0.000
138	A	246	PHE	0	0.024	0.004	28.435	0.013	0.013	0.000	0.000	0.000	0.000
139	A	247	HIS	0	0.002	0.006	27.682	0.013	0.013	0.000	0.000	0.000	0.000
140	A	248	LEU	0	0.003	-0.014	27.579	0.011	0.011	0.000	0.000	0.000	0.000
141	A	249	VAL	0	-0.018	-0.010	31.038	0.010	0.010	0.000	0.000	0.000	0.000
142	A	250	LYS	1	0.856	0.929	31.346	0.159	0.159	0.000	0.000	0.000	0.000
143	A	251	VAL	0	-0.016	0.003	31.806	0.005	0.005	0.000	0.000	0.000	0.000
144	A	252	ALA	0	0.009	0.014	34.810	0.007	0.007	0.000	0.000	0.000	0.000
145	A	253	LEU	0	-0.051	-0.043	36.867	0.007	0.007	0.000	0.000	0.000	0.000
146	A	254	LEU	0	0.003	0.010	37.759	0.004	0.004	0.000	0.000	0.000	0.000
147	A	255	GLU	-1	-0.832	-0.894	39.950	-0.072	-0.072	0.000	0.000	0.000	0.000
148	A	256	ASP	-1	-0.956	-0.989	40.803	-0.067	-0.067	0.000	0.000	0.000	0.000
149	A	257	VAL	0	-0.058	-0.017	41.487	0.002	0.002	0.000	0.000	0.000	0.000
150	A	258	ASN	0	-0.008	-0.019	37.266	0.004	0.004	0.000	0.000	0.000	0.000
151	A	259	ARG	1	0.836	0.901	38.898	0.070	0.070	0.000	0.000	0.000	0.000
152	A	260	MET	0	-0.103	-0.029	33.736	0.004	0.004	0.000	0.000	0.000	0.000
153	A	261	SER	0	0.083	0.055	36.998	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	262	PRO	0	-0.003	-0.021	35.357	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	263	GLY	0	0.062	0.056	34.649	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	264	ALA	0	-0.038	-0.029	35.175	0.000	0.000	0.000	0.000	0.000	0.000
157	A	265	LEU	0	-0.009	-0.007	31.491	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	266	ALA	0	0.039	0.018	30.786	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	267	ILE	0	-0.006	-0.003	30.697	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	268	ILE	0	-0.074	-0.022	28.098	0.000	0.000	0.000	0.000	0.000	0.000
161	A	269	PHE	0	0.031	-0.005	24.756	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	270	ALA	0	0.038	0.030	25.761	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	271	PRO	0	0.013	0.003	25.880	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	272	CYS	0	-0.118	-0.052	22.522	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	273	LEU	0	-0.006	0.005	21.295	-0.018	-0.018	0.000	0.000	0.000	0.000
166	A	274	LEU	0	0.000	0.007	22.401	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	275	ARG	1	0.837	0.921	15.941	0.174	0.174	0.000	0.000	0.000	0.000
168	A	276	CYS	0	0.011	0.004	22.720	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	277	PRO	0	0.039	0.017	21.470	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	278	ASP	-1	-0.934	-0.948	19.810	-0.012	-0.012	0.000	0.000	0.000	0.000
171	A	279	ASN	0	-0.017	-0.007	22.423	0.001	0.001	0.000	0.000	0.000	0.000
172	A	280	SER	0	-0.044	-0.025	24.849	0.002	0.002	0.000	0.000	0.000	0.000
173	A	281	ASP	-1	-0.807	-0.912	27.415	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	282	PRO	0	0.043	0.022	29.686	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	283	LEU	0	-0.015	-0.001	31.160	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	284	THR	0	-0.086	-0.047	32.207	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	285	SER	0	0.005	-0.018	30.258	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	286	MET	0	-0.014	-0.013	31.909	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	287	LYS	1	0.942	0.964	35.133	0.027	0.027	0.000	0.000	0.000	0.000
180	A	288	ASP	-1	-0.740	-0.841	30.654	-0.049	-0.049	0.000	0.000	0.000	0.000
181	A	289	VAL	0	0.035	0.021	30.269	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	290	LEU	0	0.007	0.011	32.075	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	291	LYS	1	0.821	0.918	33.183	0.040	0.040	0.000	0.000	0.000	0.000
184	A	292	ILE	0	0.046	0.018	27.557	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	293	THR	0	-0.041	-0.030	30.760	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	294	THR	0	-0.018	-0.026	32.673	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	295	CYS	0	-0.027	0.006	30.915	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	296	VAL	0	0.044	0.016	28.171	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	297	GLU	-1	-0.824	-0.920	31.137	-0.075	-0.075	0.000	0.000	0.000	0.000
190	A	298	MET	0	-0.062	-0.030	34.607	0.000	0.000	0.000	0.000	0.000	0.000
191	A	299	LEU	0	0.040	0.035	28.912	0.001	0.001	0.000	0.000	0.000	0.000
192	A	300	ILE	0	0.010	0.000	30.658	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	301	LYS	1	0.830	0.899	33.789	0.074	0.074	0.000	0.000	0.000	0.000
194	A	302	GLU	-1	-0.776	-0.831	36.475	-0.075	-0.075	0.000	0.000	0.000	0.000
195	A	303	GLN	0	0.047	0.036	31.307	0.007	0.007	0.000	0.000	0.000	0.000
196	A	304	MET	0	0.004	0.005	35.476	0.000	0.000	0.000	0.000	0.000	0.000
197	A	305	ARG	1	0.786	0.862	37.654	0.074	0.074	0.000	0.000	0.000	0.000
198	A	306	LYS	1	0.862	0.914	36.155	0.093	0.093	0.000	0.000	0.000	0.000
199	A	307	TYR	0	0.017	0.012	35.903	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	308	LYS	1	0.927	0.952	38.981	0.083	0.083	0.000	0.000	0.000	0.000
201	A	309	VAL	0	-0.016	-0.001	42.451	0.002	0.002	0.000	0.000	0.000	0.000
202	A	310	LYS	1	0.986	0.986	39.374	0.090	0.090	0.000	0.000	0.000	0.000
203	A	311	MET	0	-0.051	-0.016	40.011	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	312	GLU	-1	-0.867	-0.913	43.127	-0.067	-0.067	0.000	0.000	0.000	0.000
205	A	313	GLU	-1	-0.984	-0.978	43.776	-0.074	-0.074	0.000	0.000	0.000	0.000
206	A	314	ILE	0	-0.058	-0.034	40.430	0.000	0.000	0.000	0.000	0.000	0.000
207	A	315	SER	0	-0.082	-0.048	44.898	0.000	0.000	0.000	0.000	0.000	0.000
208	A	316	GLN	0	-0.056	-0.033	47.675	0.005	0.005	0.000	0.000	0.000	0.000
209	A	317	LEU	0	-0.024	-0.005	49.089	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	318	GLU	-1	-0.967	-0.982	51.091	-0.060	-0.060	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:109:PHE)