FMO DATABASE

FMODB ID: MNNZZ

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	210
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2443438.158035
FMO2-HF: Nuclear repulsion	2359516.14545
FMO2-HF: Total energy	-83922.012586
FMO2-MP2: Total energy	-84163.481992

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.
-4.073	-1.735	1.673	-1.267	-2.746	-0.001

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 : -0.018 / q_NPA : -0.016

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	-0.005	0.000	3.848	-1.185	0.187	-0.020	-0.573	-0.779	0.002
4	A	112	VAL	0	-0.045	-0.007	2.247	-0.074	0.378	1.694	-0.625	-1.521	-0.003
5	A	113	GLU	-1	-0.918	-0.961	4.380	-1.646	-1.498	-0.001	-0.031	-0.117	0.000
6	A	114	PRO	0	-0.034	-0.012	4.596	-0.124	0.242	0.000	-0.038	-0.329	0.000
7	A	115	GLY	0	-0.009	0.014	6.307	0.007	0.007	0.000	0.000	0.000	0.000
8	A	116	HIS	0	0.028	-0.015	9.700	-0.046	-0.046	0.000	0.000	0.000	0.000
9	A	117	PHE	0	-0.084	-0.045	11.578	0.034	0.034	0.000	0.000	0.000	0.000
10	A	118	GLY	0	0.017	0.013	9.804	-0.012	-0.012	0.000	0.000	0.000	0.000
11	A	119	VAL	0	-0.008	0.009	6.017	-0.117	-0.117	0.000	0.000	0.000	0.000
12	A	120	CYS	0	-0.013	-0.026	7.795	0.094	0.094	0.000	0.000	0.000	0.000
13	A	121	VAL	0	0.051	0.024	9.704	-0.051	-0.051	0.000	0.000	0.000	0.000
14	A	122	ASP	-1	-0.846	-0.933	11.201	-0.536	-0.536	0.000	0.000	0.000	0.000
15	A	123	SER	0	-0.079	-0.027	7.335	-0.052	-0.052	0.000	0.000	0.000	0.000
16	A	124	LEU	0	-0.064	-0.033	9.335	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	125	THR	0	-0.059	-0.020	11.905	0.089	0.089	0.000	0.000	0.000	0.000
18	A	126	SER	0	-0.020	-0.029	13.706	-0.041	-0.041	0.000	0.000	0.000	0.000
19	A	127	ASP	-1	-0.837	-0.922	16.086	-0.258	-0.258	0.000	0.000	0.000	0.000
20	A	128	LYS	1	0.849	0.924	18.512	0.314	0.314	0.000	0.000	0.000	0.000
21	A	129	ALA	0	-0.035	-0.018	17.281	0.017	0.017	0.000	0.000	0.000	0.000
22	A	130	SER	0	0.075	0.053	17.763	-0.036	-0.036	0.000	0.000	0.000	0.000
23	A	131	VAL	0	0.006	0.008	18.992	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	132	PRO	0	0.023	0.015	15.045	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	133	ILE	0	0.065	0.027	16.502	0.035	0.035	0.000	0.000	0.000	0.000
26	A	134	VAL	0	-0.006	-0.012	15.500	0.034	0.034	0.000	0.000	0.000	0.000
27	A	135	LEU	0	-0.025	0.002	18.272	0.028	0.028	0.000	0.000	0.000	0.000
28	A	136	GLU	-1	-0.765	-0.882	19.966	-0.191	-0.191	0.000	0.000	0.000	0.000
29	A	137	LYS	1	0.869	0.947	21.374	0.250	0.250	0.000	0.000	0.000	0.000
30	A	138	LEU	0	-0.047	-0.028	20.528	0.021	0.021	0.000	0.000	0.000	0.000
31	A	139	LEU	0	-0.035	-0.024	23.700	0.018	0.018	0.000	0.000	0.000	0.000
32	A	140	GLU	-1	-0.875	-0.930	25.909	-0.152	-0.152	0.000	0.000	0.000	0.000
33	A	141	HIS	0	0.073	0.031	27.131	0.010	0.010	0.000	0.000	0.000	0.000
34	A	142	VAL	0	-0.057	-0.039	27.922	0.013	0.013	0.000	0.000	0.000	0.000
35	A	143	GLU	-1	-0.829	-0.919	29.369	-0.153	-0.153	0.000	0.000	0.000	0.000
36	A	144	MET	0	-0.025	0.010	31.662	0.012	0.012	0.000	0.000	0.000	0.000
37	A	145	HIS	0	-0.054	-0.020	31.651	0.012	0.012	0.000	0.000	0.000	0.000
38	A	146	GLY	0	-0.023	-0.021	33.316	0.005	0.005	0.000	0.000	0.000	0.000
39	A	147	LEU	0	-0.001	0.011	32.986	0.002	0.002	0.000	0.000	0.000	0.000
40	A	148	TYR	0	0.043	0.019	35.846	0.004	0.004	0.000	0.000	0.000	0.000
41	A	149	THR	0	-0.070	-0.020	35.099	0.005	0.005	0.000	0.000	0.000	0.000
42	A	150	GLU	-1	-0.912	-0.957	36.991	-0.079	-0.079	0.000	0.000	0.000	0.000
43	A	151	GLY	0	-0.056	-0.040	36.488	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	152	LEU	0	0.037	0.033	31.735	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	153	TYR	0	-0.005	-0.063	26.548	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	154	ARG	1	0.963	0.984	30.161	0.086	0.086	0.000	0.000	0.000	0.000
47	A	155	LYS	1	0.895	0.945	32.193	0.089	0.089	0.000	0.000	0.000	0.000
48	A	156	SER	0	0.003	0.009	29.276	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	157	GLY	0	0.024	0.011	28.884	0.007	0.007	0.000	0.000	0.000	0.000
50	A	158	ALA	0	-0.001	0.001	29.213	0.001	0.001	0.000	0.000	0.000	0.000
51	A	159	ALA	0	0.067	0.030	25.760	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	160	ASN	0	-0.002	0.003	24.654	-0.015	-0.015	0.000	0.000	0.000	0.000
53	A	161	ARG	1	0.937	0.940	24.634	0.130	0.130	0.000	0.000	0.000	0.000
54	A	162	THR	0	0.005	-0.009	22.441	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	163	ARG	1	0.951	0.984	19.869	0.128	0.128	0.000	0.000	0.000	0.000
56	A	164	GLU	-1	-0.930	-0.972	20.168	-0.155	-0.155	0.000	0.000	0.000	0.000
57	A	165	LEU	0	0.010	0.018	20.932	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	166	ARG	1	0.874	0.930	12.417	0.334	0.334	0.000	0.000	0.000	0.000
59	A	167	GLN	0	-0.071	-0.044	16.266	-0.016	-0.016	0.000	0.000	0.000	0.000
60	A	168	ALA	0	-0.003	-0.002	16.219	-0.024	-0.024	0.000	0.000	0.000	0.000
61	A	169	LEU	0	-0.001	-0.010	17.810	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	170	GLN	0	0.016	0.020	10.819	-0.043	-0.043	0.000	0.000	0.000	0.000
63	A	171	THR	0	-0.010	-0.005	12.606	-0.037	-0.037	0.000	0.000	0.000	0.000
64	A	172	ASP	-1	-0.812	-0.920	13.655	-0.395	-0.395	0.000	0.000	0.000	0.000
65	A	173	PRO	0	-0.018	0.006	15.670	0.048	0.048	0.000	0.000	0.000	0.000
66	A	174	ALA	0	-0.013	0.002	18.723	0.032	0.032	0.000	0.000	0.000	0.000
67	A	175	ALA	0	0.008	0.006	20.546	0.030	0.030	0.000	0.000	0.000	0.000
68	A	176	VAL	0	-0.039	-0.015	20.262	0.026	0.026	0.000	0.000	0.000	0.000
69	A	177	LYS	1	0.952	0.974	23.085	0.165	0.165	0.000	0.000	0.000	0.000
70	A	178	LEU	0	0.047	0.009	24.041	0.007	0.007	0.000	0.000	0.000	0.000
71	A	179	GLU	-1	-0.861	-0.927	27.507	-0.135	-0.135	0.000	0.000	0.000	0.000
72	A	180	ASN	0	-0.044	-0.008	28.534	0.016	0.016	0.000	0.000	0.000	0.000
73	A	181	PHE	0	-0.056	-0.020	23.970	0.003	0.003	0.000	0.000	0.000	0.000
74	A	182	PRO	0	0.022	0.013	29.190	0.002	0.002	0.000	0.000	0.000	0.000
75	A	183	ILE	0	0.115	0.048	29.541	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	184	HIS	0	0.038	0.007	29.575	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	185	ALA	0	-0.034	-0.022	26.462	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	186	ILE	0	0.014	0.018	25.112	-0.013	-0.013	0.000	0.000	0.000	0.000
79	A	187	THR	0	0.023	0.014	24.745	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	188	GLY	0	-0.066	-0.032	25.062	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	189	VAL	0	0.042	0.011	19.839	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	190	LEU	0	0.012	0.030	20.133	-0.020	-0.020	0.000	0.000	0.000	0.000
83	A	191	LYS	1	0.907	0.941	20.845	0.139	0.139	0.000	0.000	0.000	0.000
84	A	192	GLN	0	-0.112	-0.055	17.488	0.011	0.011	0.000	0.000	0.000	0.000
85	A	193	TRP	0	0.042	0.004	14.122	0.010	0.010	0.000	0.000	0.000	0.000
86	A	194	LEU	0	-0.001	0.006	16.163	-0.023	-0.023	0.000	0.000	0.000	0.000
87	A	195	ARG	1	0.883	0.931	17.581	0.185	0.185	0.000	0.000	0.000	0.000
88	A	196	GLU	-1	-0.821	-0.900	13.332	-0.335	-0.335	0.000	0.000	0.000	0.000
89	A	197	LEU	0	-0.005	0.023	12.475	-0.057	-0.057	0.000	0.000	0.000	0.000
90	A	198	PRO	0	-0.032	-0.022	9.161	0.053	0.053	0.000	0.000	0.000	0.000
91	A	199	GLU	-1	-0.880	-0.935	11.644	-0.265	-0.265	0.000	0.000	0.000	0.000
92	A	200	PRO	0	-0.045	-0.015	14.883	-0.012	-0.012	0.000	0.000	0.000	0.000
93	A	201	LEU	0	0.065	0.026	17.605	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	202	MET	0	-0.037	0.001	19.042	0.000	0.000	0.000	0.000	0.000	0.000
95	A	203	THR	0	-0.020	-0.013	18.312	0.023	0.023	0.000	0.000	0.000	0.000
96	A	204	PHE	0	0.012	-0.021	16.205	0.017	0.017	0.000	0.000	0.000	0.000
97	A	205	ALA	0	-0.033	-0.012	20.258	0.021	0.021	0.000	0.000	0.000	0.000
98	A	206	GLN	0	0.070	0.040	22.115	0.002	0.002	0.000	0.000	0.000	0.000
99	A	207	TYR	0	-0.027	-0.011	23.723	0.008	0.008	0.000	0.000	0.000	0.000
100	A	208	GLY	0	-0.008	-0.025	25.474	0.008	0.008	0.000	0.000	0.000	0.000
101	A	209	ASP	-1	-0.842	-0.923	27.436	-0.107	-0.107	0.000	0.000	0.000	0.000
102	A	210	PHE	0	0.014	-0.013	24.795	0.008	0.008	0.000	0.000	0.000	0.000
103	A	211	LEU	0	-0.087	-0.035	29.548	0.007	0.007	0.000	0.000	0.000	0.000
104	A	212	ARG	1	0.898	0.931	30.893	0.089	0.089	0.000	0.000	0.000	0.000
105	A	213	ALA	0	0.007	0.020	33.062	0.005	0.005	0.000	0.000	0.000	0.000
106	A	214	VAL	0	-0.016	-0.024	33.635	0.004	0.004	0.000	0.000	0.000	0.000
107	A	215	GLU	-1	-0.878	-0.909	35.334	-0.070	-0.070	0.000	0.000	0.000	0.000
108	A	216	LEU	0	-0.031	0.007	38.089	0.005	0.005	0.000	0.000	0.000	0.000
109	A	217	PRO	0	0.011	0.013	40.398	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	218	GLU	-1	-0.888	-0.933	43.816	-0.053	-0.053	0.000	0.000	0.000	0.000
111	A	219	LYS	1	0.968	0.980	41.521	0.070	0.070	0.000	0.000	0.000	0.000
112	A	220	GLN	0	-0.014	-0.017	40.774	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	221	GLU	-1	-0.821	-0.921	40.612	-0.063	-0.063	0.000	0.000	0.000	0.000
114	A	222	GLN	0	-0.057	-0.033	38.100	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	223	LEU	0	-0.036	-0.028	36.437	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	224	ALA	0	-0.013	-0.004	35.666	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	225	ALA	0	0.021	0.020	35.131	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	226	ILE	0	0.012	-0.005	31.110	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	227	TYR	0	-0.062	-0.063	30.835	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	228	ALA	0	0.011	0.015	31.126	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	229	VAL	0	-0.014	-0.004	26.935	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	230	LEU	0	-0.062	-0.045	26.654	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	231	GLU	-1	-0.931	-0.958	26.150	-0.143	-0.143	0.000	0.000	0.000	0.000
124	A	232	HIS	0	-0.057	-0.018	25.575	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	233	LEU	0	-0.103	-0.031	21.753	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	234	PRO	0	0.011	0.007	17.720	0.002	0.002	0.000	0.000	0.000	0.000
127	A	235	GLU	-1	-0.874	-0.934	18.624	-0.276	-0.276	0.000	0.000	0.000	0.000
128	A	236	ALA	0	0.059	0.036	15.546	0.009	0.009	0.000	0.000	0.000	0.000
129	A	237	ASN	0	-0.040	-0.043	16.421	-0.011	-0.011	0.000	0.000	0.000	0.000
130	A	238	HIS	0	0.010	0.017	18.855	0.006	0.006	0.000	0.000	0.000	0.000
131	A	239	ASN	0	0.062	0.023	19.984	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	240	SER	0	-0.019	-0.017	18.197	0.003	0.003	0.000	0.000	0.000	0.000
133	A	241	LEU	0	-0.025	-0.016	20.729	0.014	0.014	0.000	0.000	0.000	0.000
134	A	242	GLU	-1	-0.934	-0.956	23.374	-0.162	-0.162	0.000	0.000	0.000	0.000
135	A	243	ARG	1	0.767	0.863	23.390	0.208	0.208	0.000	0.000	0.000	0.000
136	A	244	LEU	0	-0.006	-0.007	23.067	0.012	0.012	0.000	0.000	0.000	0.000
137	A	245	ILE	0	0.001	-0.008	25.570	0.014	0.014	0.000	0.000	0.000	0.000
138	A	246	PHE	0	0.014	0.005	28.628	0.014	0.014	0.000	0.000	0.000	0.000
139	A	247	HIS	0	0.022	0.049	27.823	0.010	0.010	0.000	0.000	0.000	0.000
140	A	248	LEU	0	-0.003	-0.015	28.076	0.010	0.010	0.000	0.000	0.000	0.000
141	A	249	VAL	0	-0.041	-0.015	31.258	0.010	0.010	0.000	0.000	0.000	0.000
142	A	250	LYS	1	0.938	0.970	32.148	0.138	0.138	0.000	0.000	0.000	0.000
143	A	251	VAL	0	-0.011	0.003	31.789	0.006	0.006	0.000	0.000	0.000	0.000
144	A	252	ALA	0	0.008	0.009	34.906	0.006	0.006	0.000	0.000	0.000	0.000
145	A	253	LEU	0	-0.053	-0.025	37.132	0.007	0.007	0.000	0.000	0.000	0.000
146	A	254	LEU	0	-0.020	0.001	38.319	0.005	0.005	0.000	0.000	0.000	0.000
147	A	255	GLU	-1	-0.861	-0.922	40.077	-0.080	-0.080	0.000	0.000	0.000	0.000
148	A	256	ASP	-1	-0.942	-0.979	40.917	-0.070	-0.070	0.000	0.000	0.000	0.000
149	A	257	VAL	0	-0.063	-0.025	41.754	0.003	0.003	0.000	0.000	0.000	0.000
150	A	258	ASN	0	-0.013	-0.023	37.415	0.003	0.003	0.000	0.000	0.000	0.000
151	A	259	ARG	1	0.873	0.925	38.623	0.073	0.073	0.000	0.000	0.000	0.000
152	A	260	MET	0	-0.081	-0.018	33.774	0.002	0.002	0.000	0.000	0.000	0.000
153	A	261	SER	0	0.064	0.044	37.489	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	262	PRO	0	0.018	-0.016	35.681	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	263	GLY	0	0.084	0.052	35.000	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	264	ALA	0	-0.028	-0.013	35.294	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	265	LEU	0	-0.002	-0.011	31.672	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	266	ALA	0	0.032	0.024	30.693	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	267	ILE	0	-0.005	-0.002	30.566	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	268	ILE	0	-0.098	-0.040	28.004	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	269	PHE	0	0.021	-0.017	25.002	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	270	ALA	0	0.050	0.035	25.640	-0.012	-0.012	0.000	0.000	0.000	0.000
163	A	271	PRO	0	-0.008	0.001	25.575	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	272	CYS	0	-0.130	-0.060	22.110	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	273	LEU	0	-0.030	-0.005	21.035	-0.021	-0.021	0.000	0.000	0.000	0.000
166	A	274	LEU	0	0.013	0.003	22.190	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	275	ARG	1	0.911	0.967	15.739	0.281	0.281	0.000	0.000	0.000	0.000
168	A	276	CYS	0	-0.006	-0.001	22.388	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	277	PRO	0	0.031	0.017	21.182	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	278	ASP	-1	-0.921	-0.953	19.547	-0.115	-0.115	0.000	0.000	0.000	0.000
171	A	279	ASN	0	-0.029	-0.015	22.211	0.004	0.004	0.000	0.000	0.000	0.000
172	A	280	SER	0	-0.034	-0.011	24.430	0.007	0.007	0.000	0.000	0.000	0.000
173	A	281	ASP	-1	-0.808	-0.921	27.215	-0.047	-0.047	0.000	0.000	0.000	0.000
174	A	282	PRO	0	0.026	0.008	29.278	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	283	LEU	0	-0.007	-0.002	30.725	0.000	0.000	0.000	0.000	0.000	0.000
176	A	284	THR	0	-0.082	-0.037	31.841	0.000	0.000	0.000	0.000	0.000	0.000
177	A	285	SER	0	0.019	-0.009	29.711	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	286	MET	0	-0.039	-0.018	31.389	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	287	LYS	1	0.958	0.965	34.644	0.058	0.058	0.000	0.000	0.000	0.000
180	A	288	ASP	-1	-0.809	-0.890	30.026	-0.092	-0.092	0.000	0.000	0.000	0.000
181	A	289	VAL	0	0.057	0.030	29.546	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	290	LEU	0	0.003	0.001	31.522	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	291	LYS	1	0.844	0.914	32.921	0.074	0.074	0.000	0.000	0.000	0.000
184	A	292	ILE	0	0.039	0.020	27.322	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	293	THR	0	-0.033	-0.032	30.587	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	294	THR	0	-0.002	-0.001	32.388	0.001	0.001	0.000	0.000	0.000	0.000
187	A	295	CYS	0	-0.022	0.001	29.996	0.000	0.000	0.000	0.000	0.000	0.000
188	A	296	VAL	0	0.024	0.012	28.465	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	297	GLU	-1	-0.927	-0.970	31.280	-0.088	-0.088	0.000	0.000	0.000	0.000
190	A	298	MET	0	-0.064	-0.036	34.759	0.002	0.002	0.000	0.000	0.000	0.000
191	A	299	LEU	0	0.030	0.037	29.101	0.002	0.002	0.000	0.000	0.000	0.000
192	A	300	ILE	0	0.009	-0.001	31.309	0.001	0.001	0.000	0.000	0.000	0.000
193	A	301	LYS	1	0.933	0.955	34.015	0.084	0.084	0.000	0.000	0.000	0.000
194	A	302	GLU	-1	-0.774	-0.860	36.414	-0.082	-0.082	0.000	0.000	0.000	0.000
195	A	303	GLN	0	0.019	0.010	32.282	0.007	0.007	0.000	0.000	0.000	0.000
196	A	304	MET	0	0.021	0.013	35.717	0.002	0.002	0.000	0.000	0.000	0.000
197	A	305	ARG	1	0.788	0.881	37.946	0.083	0.083	0.000	0.000	0.000	0.000
198	A	306	LYS	1	0.879	0.943	35.190	0.108	0.108	0.000	0.000	0.000	0.000
199	A	307	TYR	0	0.008	0.017	36.523	0.000	0.000	0.000	0.000	0.000	0.000
200	A	308	LYS	1	0.962	0.962	39.328	0.084	0.084	0.000	0.000	0.000	0.000
201	A	309	VAL	0	-0.023	0.001	42.837	0.002	0.002	0.000	0.000	0.000	0.000
202	A	310	LYS	1	1.001	0.986	38.305	0.095	0.095	0.000	0.000	0.000	0.000
203	A	311	MET	0	-0.055	-0.016	40.260	0.000	0.000	0.000	0.000	0.000	0.000
204	A	312	GLU	-1	-0.926	-0.970	43.484	-0.064	-0.064	0.000	0.000	0.000	0.000
205	A	313	GLU	-1	-0.985	-0.983	44.909	-0.071	-0.071	0.000	0.000	0.000	0.000
206	A	314	ILE	0	-0.033	-0.027	40.462	0.000	0.000	0.000	0.000	0.000	0.000
207	A	315	SER	0	-0.089	-0.026	45.117	0.001	0.001	0.000	0.000	0.000	0.000
208	A	316	GLN	0	-0.019	-0.012	47.841	0.005	0.005	0.000	0.000	0.000	0.000
209	A	317	LEU	0	-0.032	-0.005	49.702	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	318	GLU	-1	-0.960	-0.974	51.757	-0.054	-0.054	0.000	0.000	0.000	0.000

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