FMO DATABASE

FMODB ID: 2JN7R

Calculation Name: 5N9J-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5N9J

Chain ID: E

ChEMBL ID:

UniProt ID: P87310

Base Structure: X-ray

Registration Date: 2023-06-21

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	201
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1578285.290021
FMO2-HF: Nuclear repulsion	1496151.506526
FMO2-HF: Total energy	-82133.783495
FMO2-MP2: Total energy	-82371.318857

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(E:10:PHE)

Summations of interaction energy for fragment #1(E:10: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.
-1.624	0.474	-0.002	-1.121	-0.975	0.004

Interaction energy analysis for fragmet #1(E:10:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.054 / q_NPA : 0.023

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	E	12	ALA	0	-0.027	-0.014	3.818	-1.660	0.438	-0.002	-1.121	-0.975	0.004
4	E	13	PHE	0	0.019	0.007	6.114	0.007	0.007	0.000	0.000	0.000	0.000
5	E	14	PRO	0	0.010	0.014	9.929	0.054	0.054	0.000	0.000	0.000	0.000
6	E	15	PRO	0	0.007	0.008	12.775	0.010	0.010	0.000	0.000	0.000	0.000
7	E	16	PRO	0	0.019	0.008	14.420	-0.004	-0.004	0.000	0.000	0.000	0.000
8	E	17	PRO	0	0.031	0.011	17.980	0.015	0.015	0.000	0.000	0.000	0.000
9	E	18	PRO	0	0.040	0.007	20.351	0.010	0.010	0.000	0.000	0.000	0.000
10	E	19	TYR	0	0.045	0.018	21.890	0.009	0.009	0.000	0.000	0.000	0.000
11	E	20	TYR	0	0.005	-0.009	18.797	0.006	0.006	0.000	0.000	0.000	0.000
12	E	21	LYS	1	0.935	0.973	19.426	-0.020	-0.020	0.000	0.000	0.000	0.000
13	E	22	LEU	0	-0.009	0.004	23.603	0.009	0.009	0.000	0.000	0.000	0.000
14	E	23	PHE	0	0.000	0.004	26.814	0.002	0.002	0.000	0.000	0.000	0.000
15	E	24	THR	0	0.010	0.008	27.833	0.005	0.005	0.000	0.000	0.000	0.000
16	E	25	ARG	1	0.990	0.974	30.538	0.007	0.007	0.000	0.000	0.000	0.000
17	E	26	GLU	-1	-0.876	-0.919	33.488	-0.003	-0.003	0.000	0.000	0.000	0.000
18	E	27	ASN	0	0.032	0.006	31.926	-0.002	-0.002	0.000	0.000	0.000	0.000
19	E	28	ILE	0	-0.055	-0.022	31.983	-0.003	-0.003	0.000	0.000	0.000	0.000
20	E	29	GLU	-1	-0.867	-0.944	35.988	-0.016	-0.016	0.000	0.000	0.000	0.000
21	E	30	LYS	1	0.863	0.933	38.365	0.008	0.008	0.000	0.000	0.000	0.000
22	E	31	VAL	0	-0.014	-0.001	36.969	-0.001	-0.001	0.000	0.000	0.000	0.000
23	E	32	ILE	0	-0.006	0.006	39.838	-0.001	-0.001	0.000	0.000	0.000	0.000
24	E	33	SER	0	-0.026	-0.027	42.027	0.001	0.001	0.000	0.000	0.000	0.000
25	E	34	ASN	0	-0.011	-0.015	42.588	-0.001	-0.001	0.000	0.000	0.000	0.000
26	E	35	MET	0	-0.002	0.008	43.867	0.000	0.000	0.000	0.000	0.000	0.000
27	E	36	GLU	-1	-0.844	-0.920	45.550	-0.013	-0.013	0.000	0.000	0.000	0.000
28	E	37	LYS	1	0.736	0.864	47.644	0.013	0.013	0.000	0.000	0.000	0.000
29	E	38	GLU	-1	-0.838	-0.883	46.142	-0.023	-0.023	0.000	0.000	0.000	0.000
30	E	55	GLU	-1	-0.877	-0.922	42.086	-0.011	-0.011	0.000	0.000	0.000	0.000
31	E	56	ILE	0	0.018	0.010	36.454	-0.003	-0.003	0.000	0.000	0.000	0.000
32	E	57	GLU	-1	-0.772	-0.883	37.632	-0.015	-0.015	0.000	0.000	0.000	0.000
33	E	58	SER	0	-0.002	-0.030	39.216	-0.003	-0.003	0.000	0.000	0.000	0.000
34	E	59	LEU	0	0.005	-0.004	35.710	-0.004	-0.004	0.000	0.000	0.000	0.000
35	E	60	ALA	0	-0.031	-0.008	34.533	-0.004	-0.004	0.000	0.000	0.000	0.000
36	E	61	LYS	1	0.804	0.868	35.009	0.022	0.022	0.000	0.000	0.000	0.000
37	E	62	LEU	0	-0.023	-0.016	36.537	-0.003	-0.003	0.000	0.000	0.000	0.000
38	E	63	PHE	0	-0.032	-0.013	27.730	-0.003	-0.003	0.000	0.000	0.000	0.000
39	E	64	LYS	1	0.810	0.916	30.906	0.039	0.039	0.000	0.000	0.000	0.000
40	E	65	LYS	1	0.967	0.995	34.328	0.041	0.041	0.000	0.000	0.000	0.000
41	E	66	PRO	0	0.006	0.014	33.386	-0.002	-0.002	0.000	0.000	0.000	0.000
42	E	67	SER	0	-0.035	-0.030	34.417	0.000	0.000	0.000	0.000	0.000	0.000
43	E	68	CYS	0	-0.024	-0.008	34.548	-0.002	-0.002	0.000	0.000	0.000	0.000
44	E	69	LEU	0	0.005	0.012	34.428	0.005	0.005	0.000	0.000	0.000	0.000
45	E	70	THR	0	0.005	-0.007	36.546	-0.004	-0.004	0.000	0.000	0.000	0.000
46	E	71	SER	0	-0.010	-0.010	37.747	-0.001	-0.001	0.000	0.000	0.000	0.000
47	E	72	GLY	0	0.030	0.018	37.788	0.001	0.001	0.000	0.000	0.000	0.000
48	E	73	THR	0	-0.016	-0.017	32.399	0.001	0.001	0.000	0.000	0.000	0.000
49	E	74	TYR	0	0.009	0.003	26.746	-0.005	-0.005	0.000	0.000	0.000	0.000
50	E	75	GLN	0	0.003	0.014	25.784	-0.013	-0.013	0.000	0.000	0.000	0.000
51	E	76	MET	0	-0.011	0.002	22.419	0.002	0.002	0.000	0.000	0.000	0.000
52	E	186	PRO	0	-0.002	-0.017	32.015	-0.002	-0.002	0.000	0.000	0.000	0.000
53	E	187	LEU	0	-0.066	-0.025	33.268	-0.004	-0.004	0.000	0.000	0.000	0.000
54	E	188	ASP	-1	-0.919	-0.952	35.864	-0.087	-0.087	0.000	0.000	0.000	0.000
55	E	189	SER	0	-0.021	-0.016	35.843	-0.007	-0.007	0.000	0.000	0.000	0.000
56	E	190	GLN	0	-0.047	-0.030	34.872	0.000	0.000	0.000	0.000	0.000	0.000
57	E	191	ASP	-1	-0.798	-0.894	36.916	-0.074	-0.074	0.000	0.000	0.000	0.000
58	E	192	THR	0	0.018	-0.008	39.544	-0.005	-0.005	0.000	0.000	0.000	0.000
59	E	193	GLY	0	0.015	0.008	41.156	0.000	0.000	0.000	0.000	0.000	0.000
60	E	194	ALA	0	-0.063	-0.036	40.275	0.001	0.001	0.000	0.000	0.000	0.000
61	E	195	VAL	0	-0.059	-0.012	37.066	-0.003	-0.003	0.000	0.000	0.000	0.000
62	E	196	SER	0	-0.049	-0.037	39.742	-0.001	-0.001	0.000	0.000	0.000	0.000
63	E	197	ALA	0	0.027	0.015	42.758	0.000	0.000	0.000	0.000	0.000	0.000
64	E	198	SER	0	0.013	0.011	46.119	-0.002	-0.002	0.000	0.000	0.000	0.000
65	E	199	SER	0	-0.092	-0.066	47.181	0.003	0.003	0.000	0.000	0.000	0.000
66	E	200	VAL	0	0.005	0.009	49.380	0.003	0.003	0.000	0.000	0.000	0.000
67	E	201	ASN	0	0.006	-0.007	49.688	-0.004	-0.004	0.000	0.000	0.000	0.000
68	E	202	GLU	-1	-0.841	-0.891	50.561	-0.056	-0.056	0.000	0.000	0.000	0.000
69	E	203	GLY	0	0.085	0.043	52.339	-0.002	-0.002	0.000	0.000	0.000	0.000
70	E	204	PHE	0	-0.031	-0.017	53.482	0.002	0.002	0.000	0.000	0.000	0.000
71	E	205	ARG	1	0.870	0.916	55.257	0.043	0.043	0.000	0.000	0.000	0.000
72	E	206	ALA	0	0.040	0.016	56.713	-0.001	-0.001	0.000	0.000	0.000	0.000
73	E	207	ASP	-1	-0.814	-0.891	56.930	-0.042	-0.042	0.000	0.000	0.000	0.000
74	E	208	GLN	0	0.029	0.032	58.191	0.001	0.001	0.000	0.000	0.000	0.000
75	E	209	LYS	1	0.818	0.895	56.533	0.042	0.042	0.000	0.000	0.000	0.000
76	E	210	SER	0	0.001	0.002	56.863	0.002	0.002	0.000	0.000	0.000	0.000
77	E	211	LYS	1	0.885	0.938	57.352	0.039	0.039	0.000	0.000	0.000	0.000
78	E	212	ASP	-1	-0.801	-0.881	59.722	-0.040	-0.040	0.000	0.000	0.000	0.000
79	E	213	GLY	0	-0.114	-0.077	62.003	0.000	0.000	0.000	0.000	0.000	0.000
80	E	214	GLU	-1	-0.837	-0.888	60.379	-0.040	-0.040	0.000	0.000	0.000	0.000
81	E	215	THR	0	-0.012	-0.021	62.727	0.000	0.000	0.000	0.000	0.000	0.000
82	E	216	SER	0	0.019	0.019	58.911	0.000	0.000	0.000	0.000	0.000	0.000
83	E	217	ASP	-1	-0.735	-0.836	57.982	-0.044	-0.044	0.000	0.000	0.000	0.000
84	E	218	LEU	0	-0.028	-0.004	61.133	0.000	0.000	0.000	0.000	0.000	0.000
85	E	219	ILE	0	-0.012	0.035	57.798	0.000	0.000	0.000	0.000	0.000	0.000
86	E	220	LYS	1	1.007	0.979	60.726	0.036	0.036	0.000	0.000	0.000	0.000
87	E	221	ILE	0	0.009	0.018	55.078	0.000	0.000	0.000	0.000	0.000	0.000
88	E	222	PRO	0	0.013	-0.022	54.283	0.001	0.001	0.000	0.000	0.000	0.000
89	E	223	ARG	1	0.937	0.960	54.951	0.042	0.042	0.000	0.000	0.000	0.000
90	E	224	ARG	1	0.788	0.853	48.107	0.062	0.062	0.000	0.000	0.000	0.000
91	E	225	ALA	0	0.014	0.014	50.517	-0.002	-0.002	0.000	0.000	0.000	0.000
92	E	226	TYR	0	-0.078	-0.059	51.598	-0.001	-0.001	0.000	0.000	0.000	0.000
93	E	227	GLU	-1	-0.842	-0.925	50.673	-0.052	-0.052	0.000	0.000	0.000	0.000
94	E	228	LEU	0	0.018	0.008	46.214	-0.001	-0.001	0.000	0.000	0.000	0.000
95	E	229	ARG	1	0.828	0.903	48.569	0.047	0.047	0.000	0.000	0.000	0.000
96	E	230	PHE	0	-0.017	-0.003	50.930	0.000	0.000	0.000	0.000	0.000	0.000
97	E	231	LEU	0	0.061	0.018	46.409	0.000	0.000	0.000	0.000	0.000	0.000
98	E	232	SER	0	-0.034	-0.003	45.980	-0.001	-0.001	0.000	0.000	0.000	0.000
99	E	233	ARG	1	0.828	0.869	47.365	0.047	0.047	0.000	0.000	0.000	0.000
100	E	234	SER	0	0.030	0.019	49.692	0.001	0.001	0.000	0.000	0.000	0.000
101	E	235	LEU	0	0.016	0.022	42.180	0.000	0.000	0.000	0.000	0.000	0.000
102	E	236	MET	0	-0.004	-0.003	46.249	-0.001	-0.001	0.000	0.000	0.000	0.000
103	E	237	LEU	0	-0.004	-0.010	47.413	0.001	0.001	0.000	0.000	0.000	0.000
104	E	238	ASN	0	0.027	0.007	46.944	0.001	0.001	0.000	0.000	0.000	0.000
105	E	239	PHE	0	0.009	0.009	40.693	-0.001	-0.001	0.000	0.000	0.000	0.000
106	E	240	LEU	0	-0.003	0.000	45.725	0.000	0.000	0.000	0.000	0.000	0.000
107	E	241	GLU	-1	-0.849	-0.929	48.794	-0.049	-0.049	0.000	0.000	0.000	0.000
108	E	242	LEU	0	-0.016	0.001	41.449	0.001	0.001	0.000	0.000	0.000	0.000
109	E	243	LEU	0	0.011	-0.002	43.271	0.000	0.000	0.000	0.000	0.000	0.000
110	E	244	GLY	0	-0.022	-0.011	46.449	0.002	0.002	0.000	0.000	0.000	0.000
111	E	245	ILE	0	-0.040	-0.024	46.787	0.002	0.002	0.000	0.000	0.000	0.000
112	E	246	MET	0	0.009	0.004	42.233	0.001	0.001	0.000	0.000	0.000	0.000
113	E	247	ALA	0	-0.046	-0.014	46.105	0.001	0.001	0.000	0.000	0.000	0.000
114	E	248	LYS	1	0.852	0.931	48.861	0.044	0.044	0.000	0.000	0.000	0.000
115	E	249	ALA	0	0.010	0.013	49.363	0.002	0.002	0.000	0.000	0.000	0.000
116	E	250	PRO	0	0.051	0.028	44.118	-0.002	-0.002	0.000	0.000	0.000	0.000
117	E	251	GLU	-1	-0.871	-0.948	44.204	-0.049	-0.049	0.000	0.000	0.000	0.000
118	E	252	GLN	0	-0.017	-0.017	45.234	-0.002	-0.002	0.000	0.000	0.000	0.000
119	E	253	PHE	0	-0.034	-0.010	38.686	-0.001	-0.001	0.000	0.000	0.000	0.000
120	E	254	PRO	0	0.013	0.003	41.786	-0.002	-0.002	0.000	0.000	0.000	0.000
121	E	255	SER	0	0.003	0.009	43.033	-0.001	-0.001	0.000	0.000	0.000	0.000
122	E	256	LYS	1	0.888	0.930	45.708	0.051	0.051	0.000	0.000	0.000	0.000
123	E	257	VAL	0	0.013	0.007	39.759	-0.002	-0.002	0.000	0.000	0.000	0.000
124	E	258	GLU	-1	-0.814	-0.887	40.393	-0.082	-0.082	0.000	0.000	0.000	0.000
125	E	259	ASN	0	-0.041	-0.023	42.824	-0.001	-0.001	0.000	0.000	0.000	0.000
126	E	260	ILE	0	-0.019	-0.013	40.142	-0.001	-0.001	0.000	0.000	0.000	0.000
127	E	261	ARG	1	0.852	0.918	37.892	0.084	0.084	0.000	0.000	0.000	0.000
128	E	262	VAL	0	0.037	0.012	40.367	-0.002	-0.002	0.000	0.000	0.000	0.000
129	E	263	LEU	0	-0.003	0.011	43.012	0.000	0.000	0.000	0.000	0.000	0.000
130	E	264	LEU	0	-0.010	-0.008	37.229	0.000	0.000	0.000	0.000	0.000	0.000
131	E	265	LEU	0	0.007	0.001	36.897	-0.002	-0.002	0.000	0.000	0.000	0.000
132	E	266	ASN	0	-0.004	0.010	40.265	0.003	0.003	0.000	0.000	0.000	0.000
133	E	267	LEU	0	-0.013	-0.003	42.082	0.001	0.001	0.000	0.000	0.000	0.000
134	E	268	HIS	0	-0.011	-0.016	35.650	-0.001	-0.001	0.000	0.000	0.000	0.000
135	E	269	HIS	0	0.026	0.042	40.132	-0.004	-0.004	0.000	0.000	0.000	0.000
136	E	270	LEU	0	0.031	0.013	41.956	0.000	0.000	0.000	0.000	0.000	0.000
137	E	271	ILE	0	-0.032	-0.027	39.641	0.002	0.002	0.000	0.000	0.000	0.000
138	E	272	ASN	0	-0.011	-0.020	37.254	-0.002	-0.002	0.000	0.000	0.000	0.000
139	E	273	ASP	-1	-0.803	-0.872	40.681	-0.067	-0.067	0.000	0.000	0.000	0.000
140	E	274	TYR	0	-0.052	-0.030	44.047	0.004	0.004	0.000	0.000	0.000	0.000
141	E	275	ARG	1	0.902	0.953	36.354	0.100	0.100	0.000	0.000	0.000	0.000
142	E	276	PRO	0	0.050	0.028	41.623	0.000	0.000	0.000	0.000	0.000	0.000
143	E	277	HIS	0	-0.001	0.004	42.896	0.002	0.002	0.000	0.000	0.000	0.000
144	E	278	GLN	0	0.006	0.003	39.175	-0.002	-0.002	0.000	0.000	0.000	0.000
145	E	279	SER	0	0.007	-0.004	39.141	0.000	0.000	0.000	0.000	0.000	0.000
146	E	280	ARG	1	0.904	0.958	41.375	0.064	0.064	0.000	0.000	0.000	0.000
147	E	281	GLU	-1	-0.851	-0.910	43.956	-0.070	-0.070	0.000	0.000	0.000	0.000
148	E	282	SER	0	0.023	-0.004	40.699	0.000	0.000	0.000	0.000	0.000	0.000
149	E	283	LEU	0	-0.028	0.000	41.189	-0.001	-0.001	0.000	0.000	0.000	0.000
150	E	284	ILE	0	-0.005	-0.011	42.966	0.002	0.002	0.000	0.000	0.000	0.000
151	E	285	MET	0	0.010	0.011	44.026	0.001	0.001	0.000	0.000	0.000	0.000
152	E	286	LEU	0	-0.023	-0.014	39.312	0.001	0.001	0.000	0.000	0.000	0.000
153	E	287	LEU	0	0.011	0.003	43.244	0.001	0.001	0.000	0.000	0.000	0.000
154	E	288	GLU	-1	-0.877	-0.929	46.119	-0.052	-0.052	0.000	0.000	0.000	0.000
155	E	289	LYS	1	0.940	0.971	40.456	0.075	0.075	0.000	0.000	0.000	0.000
156	E	290	GLN	0	-0.077	-0.036	44.679	-0.002	-0.002	0.000	0.000	0.000	0.000
157	E	291	LEU	0	0.012	0.007	46.261	0.002	0.002	0.000	0.000	0.000	0.000
158	E	292	LYS	1	0.921	0.954	48.645	0.054	0.054	0.000	0.000	0.000	0.000
159	E	293	HIS	0	-0.058	-0.014	44.153	-0.001	-0.001	0.000	0.000	0.000	0.000
160	E	294	GLU	-1	-0.824	-0.916	47.564	-0.050	-0.050	0.000	0.000	0.000	0.000
161	E	295	GLU	-1	-0.933	-0.966	50.388	-0.043	-0.043	0.000	0.000	0.000	0.000
162	E	296	SER	0	-0.045	-0.042	50.413	0.001	0.001	0.000	0.000	0.000	0.000
163	E	297	GLN	0	-0.048	-0.019	48.681	0.003	0.003	0.000	0.000	0.000	0.000
164	E	298	VAL	0	0.040	0.018	51.188	0.002	0.002	0.000	0.000	0.000	0.000
165	E	299	GLU	-1	-0.850	-0.910	54.511	-0.032	-0.032	0.000	0.000	0.000	0.000
166	E	300	LEU	0	0.000	0.008	50.687	0.001	0.001	0.000	0.000	0.000	0.000
167	E	301	LEU	0	0.000	0.009	52.700	0.001	0.001	0.000	0.000	0.000	0.000
168	E	302	ARG	1	0.845	0.898	55.110	0.035	0.035	0.000	0.000	0.000	0.000
169	E	303	THR	0	-0.039	-0.029	57.488	0.001	0.001	0.000	0.000	0.000	0.000
170	E	304	HIS	0	0.007	0.005	54.979	0.001	0.001	0.000	0.000	0.000	0.000
171	E	305	ASN	0	0.024	0.008	57.183	0.001	0.001	0.000	0.000	0.000	0.000
172	E	306	ARG	1	0.814	0.882	59.501	0.028	0.028	0.000	0.000	0.000	0.000
173	E	307	GLN	0	0.036	0.022	59.185	0.000	0.000	0.000	0.000	0.000	0.000
174	E	308	MET	0	-0.008	0.013	58.858	0.001	0.001	0.000	0.000	0.000	0.000
175	E	309	THR	0	-0.047	-0.036	61.116	0.001	0.001	0.000	0.000	0.000	0.000
176	E	310	GLU	-1	-0.786	-0.858	64.512	-0.025	-0.025	0.000	0.000	0.000	0.000
177	E	311	THR	0	-0.045	-0.037	62.219	0.001	0.001	0.000	0.000	0.000	0.000
178	E	312	LEU	0	-0.039	-0.022	63.876	0.001	0.001	0.000	0.000	0.000	0.000
179	E	313	GLU	-1	-0.784	-0.897	65.556	-0.019	-0.019	0.000	0.000	0.000	0.000
180	E	314	LYS	1	0.878	0.950	66.957	0.021	0.021	0.000	0.000	0.000	0.000
181	E	315	TYR	0	-0.032	-0.017	65.261	0.000	0.000	0.000	0.000	0.000	0.000
182	E	316	LYS	1	0.801	0.901	68.650	0.020	0.020	0.000	0.000	0.000	0.000
183	E	317	SER	0	-0.031	-0.027	69.701	0.001	0.001	0.000	0.000	0.000	0.000
184	E	318	LEU	0	-0.044	-0.007	67.258	0.000	0.000	0.000	0.000	0.000	0.000
185	E	319	ASP	-1	-0.860	-0.933	69.858	-0.014	-0.014	0.000	0.000	0.000	0.000
186	E	320	PHE	0	-0.037	-0.030	69.817	0.000	0.000	0.000	0.000	0.000	0.000
187	E	321	ASN	0	-0.004	-0.007	70.601	0.000	0.000	0.000	0.000	0.000	0.000
188	E	322	MET	0	0.077	0.052	66.634	0.000	0.000	0.000	0.000	0.000	0.000
189	E	323	GLU	-1	-0.894	-0.942	71.170	-0.010	-0.010	0.000	0.000	0.000	0.000
190	E	324	LYS	1	0.812	0.899	72.562	0.010	0.010	0.000	0.000	0.000	0.000
191	E	325	GLU	-1	-0.854	-0.927	73.522	-0.012	-0.012	0.000	0.000	0.000	0.000
192	E	326	GLY	0	0.002	0.005	73.249	0.000	0.000	0.000	0.000	0.000	0.000
193	E	327	ASP	-1	-0.871	-0.948	73.950	-0.009	-0.009	0.000	0.000	0.000	0.000
194	E	328	VAL	0	0.025	0.028	77.294	0.000	0.000	0.000	0.000	0.000	0.000
195	E	329	ILE	0	0.021	0.007	74.650	0.000	0.000	0.000	0.000	0.000	0.000
196	E	330	GLN	0	-0.020	-0.007	74.511	0.000	0.000	0.000	0.000	0.000	0.000
197	E	331	GLN	0	-0.077	-0.051	78.036	0.000	0.000	0.000	0.000	0.000	0.000
198	E	332	LEU	0	0.006	0.013	80.121	0.000	0.000	0.000	0.000	0.000	0.000
199	E	333	LYS	1	0.883	0.934	77.327	0.010	0.010	0.000	0.000	0.000	0.000
200	E	334	SER	0	-0.108	-0.045	80.389	0.000	0.000	0.000	0.000	0.000	0.000
201	E	335	SER	0	-0.043	-0.010	83.134	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:10:PHE)