FMO DATABASE

FMODB ID: N95RQ

Calculation Name: 2PHC-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2PHC

Chain ID: B

ChEMBL ID:

UniProt ID: O58715

Base Structure: X-ray

Registration Date: 2023-09-20

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	OptHSide
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	216
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2380769.954951
FMO2-HF: Nuclear repulsion	2298459.471627
FMO2-HF: Total energy	-82310.483324
FMO2-MP2: Total energy	-82557.978781

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(B:2:ILE)

Summations of interaction energy for fragment #1(B:2:ILE)

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.
-8.13	-1.858	1.344	-2.487	-5.129	-0.011

Interaction energy analysis for fragmet #1(B:2:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.034 / q_NPA : -0.004

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	B	4	LYS	1	0.876	0.935	2.389	0.742	2.062	0.370	-0.144	-1.546	0.004
4	B	5	PRO	0	0.060	0.023	6.213	0.048	0.048	0.000	0.000	0.000	0.000
5	B	6	ALA	0	-0.042	-0.026	9.926	-0.117	-0.117	0.000	0.000	0.000	0.000
6	B	7	GLY	0	-0.012	0.010	11.769	-0.027	-0.027	0.000	0.000	0.000	0.000
7	B	8	ASP	-1	-0.899	-0.944	15.280	0.161	0.161	0.000	0.000	0.000	0.000
8	B	9	SER	0	-0.019	-0.027	16.973	0.007	0.007	0.000	0.000	0.000	0.000
9	B	10	ALA	0	0.032	0.009	13.754	0.020	0.020	0.000	0.000	0.000	0.000
10	B	11	PHE	0	-0.056	-0.035	8.480	0.050	0.050	0.000	0.000	0.000	0.000
11	B	12	LEU	0	0.027	0.022	7.288	-0.044	-0.044	0.000	0.000	0.000	0.000
12	B	13	ILE	0	-0.053	-0.010	2.562	-1.309	-0.433	0.417	-0.475	-0.818	0.003
13	B	14	SER	0	0.074	0.057	3.026	-0.708	0.078	0.017	-0.201	-0.602	0.000
14	B	15	PHE	0	-0.020	-0.028	2.862	-5.878	-2.784	0.541	-1.662	-1.974	-0.018
15	B	16	GLY	0	-0.030	-0.045	4.458	-0.284	-0.088	-0.001	-0.005	-0.189	0.000
16	B	17	ASP	-1	-0.965	-0.981	6.096	-0.606	-0.606	0.000	0.000	0.000	0.000
17	B	18	GLU	-1	-0.770	-0.828	9.531	-0.931	-0.931	0.000	0.000	0.000	0.000
18	B	19	ILE	0	0.002	-0.005	11.523	-0.033	-0.033	0.000	0.000	0.000	0.000
19	B	20	SER	0	0.021	-0.008	12.272	0.047	0.047	0.000	0.000	0.000	0.000
20	B	21	GLU	-1	-0.774	-0.855	13.824	-0.244	-0.244	0.000	0.000	0.000	0.000
21	B	22	GLU	-1	-0.782	-0.874	10.786	-0.681	-0.681	0.000	0.000	0.000	0.000
22	B	23	ILE	0	-0.006	-0.005	7.977	0.010	0.010	0.000	0.000	0.000	0.000
23	B	24	ASN	0	0.008	0.018	10.103	0.023	0.023	0.000	0.000	0.000	0.000
24	B	25	ASP	-1	-0.865	-0.952	12.645	-0.086	-0.086	0.000	0.000	0.000	0.000
25	B	26	ARG	1	0.833	0.911	7.460	0.795	0.795	0.000	0.000	0.000	0.000
26	B	27	VAL	0	-0.015	0.017	8.135	0.197	0.197	0.000	0.000	0.000	0.000
27	B	28	HIS	0	-0.028	-0.018	9.495	0.201	0.201	0.000	0.000	0.000	0.000
28	B	29	SER	0	-0.032	-0.022	11.745	0.078	0.078	0.000	0.000	0.000	0.000
29	B	30	LEU	0	0.018	0.010	5.949	0.115	0.115	0.000	0.000	0.000	0.000
30	B	31	ALA	0	-0.036	-0.015	10.164	0.115	0.115	0.000	0.000	0.000	0.000
31	B	32	LYS	1	0.890	0.912	12.342	-0.086	-0.086	0.000	0.000	0.000	0.000
32	B	33	ALA	0	-0.026	0.020	11.902	0.002	0.002	0.000	0.000	0.000	0.000
33	B	34	ILE	0	-0.017	-0.049	9.501	0.022	0.022	0.000	0.000	0.000	0.000
34	B	35	GLU	-1	-0.835	-0.900	13.868	0.130	0.130	0.000	0.000	0.000	0.000
35	B	36	LYS	1	0.862	0.941	16.811	-0.287	-0.287	0.000	0.000	0.000	0.000
36	B	37	GLU	-1	-0.856	-0.933	15.525	0.477	0.477	0.000	0.000	0.000	0.000
37	B	38	SER	0	-0.036	0.011	18.596	-0.026	-0.026	0.000	0.000	0.000	0.000
38	B	39	PRO	0	-0.013	0.012	15.669	-0.017	-0.017	0.000	0.000	0.000	0.000
39	B	40	GLU	-1	-0.895	-0.965	19.003	0.207	0.207	0.000	0.000	0.000	0.000
40	B	41	TRP	0	-0.035	-0.023	12.921	-0.014	-0.014	0.000	0.000	0.000	0.000
41	B	42	LEU	0	-0.036	-0.012	15.115	0.015	0.015	0.000	0.000	0.000	0.000
42	B	43	VAL	0	-0.005	-0.011	17.612	-0.037	-0.037	0.000	0.000	0.000	0.000
43	B	44	GLU	-1	-0.945	-0.975	17.087	0.037	0.037	0.000	0.000	0.000	0.000
44	B	45	LEU	0	-0.032	-0.019	12.139	0.068	0.068	0.000	0.000	0.000	0.000
45	B	46	VAL	0	0.024	0.018	13.211	-0.039	-0.039	0.000	0.000	0.000	0.000
46	B	47	PRO	0	-0.003	-0.004	11.558	-0.030	-0.030	0.000	0.000	0.000	0.000
47	B	48	ALA	0	0.006	0.004	11.175	0.007	0.007	0.000	0.000	0.000	0.000
48	B	49	TYR	0	-0.052	-0.060	11.484	0.002	0.002	0.000	0.000	0.000	0.000
49	B	50	SER	0	0.011	0.002	8.411	-0.070	-0.070	0.000	0.000	0.000	0.000
50	B	51	SER	0	-0.020	-0.027	6.704	-0.384	-0.384	0.000	0.000	0.000	0.000
51	B	52	LEU	0	-0.035	-0.012	6.893	0.166	0.166	0.000	0.000	0.000	0.000
52	B	53	LEU	0	0.021	0.011	8.247	0.114	0.114	0.000	0.000	0.000	0.000
53	B	54	VAL	0	-0.003	-0.007	9.381	0.053	0.053	0.000	0.000	0.000	0.000
54	B	55	ILE	0	0.034	0.033	11.966	0.006	0.006	0.000	0.000	0.000	0.000
55	B	56	TYR	0	0.015	0.013	14.511	0.032	0.032	0.000	0.000	0.000	0.000
56	B	57	ASP	-1	-0.748	-0.867	17.367	0.156	0.156	0.000	0.000	0.000	0.000
57	B	58	PRO	0	0.009	-0.017	19.913	0.020	0.020	0.000	0.000	0.000	0.000
58	B	59	LEU	0	-0.071	-0.026	21.166	-0.004	-0.004	0.000	0.000	0.000	0.000
59	B	60	LYS	1	0.790	0.899	21.677	-0.197	-0.197	0.000	0.000	0.000	0.000
60	B	61	ALA	0	0.011	0.013	17.949	0.016	0.016	0.000	0.000	0.000	0.000
61	B	62	SER	0	-0.048	-0.049	18.610	-0.003	-0.003	0.000	0.000	0.000	0.000
62	B	63	TYR	0	0.008	-0.030	11.483	0.016	0.016	0.000	0.000	0.000	0.000
63	B	64	GLU	-1	-0.941	-0.962	13.904	0.501	0.501	0.000	0.000	0.000	0.000
64	B	65	GLU	-1	-0.815	-0.887	13.648	0.483	0.483	0.000	0.000	0.000	0.000
65	B	66	VAL	0	-0.033	-0.001	12.250	0.114	0.114	0.000	0.000	0.000	0.000
66	B	67	GLU	-1	-0.774	-0.861	8.680	1.099	1.099	0.000	0.000	0.000	0.000
67	B	68	SER	0	-0.078	-0.059	8.968	0.426	0.426	0.000	0.000	0.000	0.000
68	B	69	TYR	0	0.018	-0.012	10.535	0.180	0.180	0.000	0.000	0.000	0.000
69	B	70	LEU	0	0.011	0.027	7.522	0.086	0.086	0.000	0.000	0.000	0.000
70	B	71	LYS	1	0.903	0.939	5.501	-0.682	-0.682	0.000	0.000	0.000	0.000
71	B	72	ARG	1	0.900	0.960	7.282	-0.846	-0.846	0.000	0.000	0.000	0.000
72	B	73	ILE	0	-0.031	-0.005	9.190	-0.133	-0.133	0.000	0.000	0.000	0.000
73	B	74	SER	0	0.042	0.004	4.830	0.092	0.092	0.000	0.000	0.000	0.000
74	B	75	ALA	0	-0.068	-0.027	6.947	-0.495	-0.495	0.000	0.000	0.000	0.000
75	B	76	ARG	1	0.873	0.913	8.510	-0.956	-0.956	0.000	0.000	0.000	0.000
76	B	77	GLU	-1	-0.757	-0.838	8.788	0.124	0.124	0.000	0.000	0.000	0.000
77	B	78	VAL	0	-0.019	-0.015	6.105	-0.249	-0.249	0.000	0.000	0.000	0.000
78	B	79	GLU	-1	-0.970	-0.980	9.417	0.245	0.245	0.000	0.000	0.000	0.000
79	B	80	ARG	1	0.805	0.880	12.615	-0.209	-0.209	0.000	0.000	0.000	0.000
80	B	81	ILE	0	-0.046	-0.027	10.449	-0.061	-0.061	0.000	0.000	0.000	0.000
81	B	82	LYS	1	0.982	1.003	12.269	-0.123	-0.123	0.000	0.000	0.000	0.000
82	B	83	GLY	0	-0.012	0.001	14.013	-0.016	-0.016	0.000	0.000	0.000	0.000
83	B	84	LYS	1	0.854	0.933	16.787	0.012	0.012	0.000	0.000	0.000	0.000
84	B	85	THR	0	-0.033	-0.023	15.097	-0.039	-0.039	0.000	0.000	0.000	0.000
85	B	86	ILE	0	-0.047	-0.012	17.605	0.014	0.014	0.000	0.000	0.000	0.000
86	B	87	GLU	-1	-0.926	-0.970	16.472	-0.206	-0.206	0.000	0.000	0.000	0.000
87	B	88	ILE	0	-0.063	-0.047	19.999	0.021	0.021	0.000	0.000	0.000	0.000
88	B	89	PRO	0	0.024	0.026	22.735	-0.016	-0.016	0.000	0.000	0.000	0.000
89	B	90	VAL	0	-0.023	-0.024	24.342	0.012	0.012	0.000	0.000	0.000	0.000
90	B	91	ALA	0	0.024	0.029	25.614	-0.009	-0.009	0.000	0.000	0.000	0.000
91	B	92	TYR	0	0.006	-0.056	22.809	0.004	0.004	0.000	0.000	0.000	0.000
92	B	93	GLY	0	0.026	0.014	28.151	0.002	0.002	0.000	0.000	0.000	0.000
93	B	94	GLY	0	-0.005	0.003	31.101	0.005	0.005	0.000	0.000	0.000	0.000
94	B	95	GLU	-1	-0.925	-0.970	34.649	-0.071	-0.071	0.000	0.000	0.000	0.000
95	B	96	PHE	0	-0.058	-0.033	32.232	0.004	0.004	0.000	0.000	0.000	0.000
96	B	97	GLY	0	-0.006	-0.009	32.132	-0.001	-0.001	0.000	0.000	0.000	0.000
97	B	98	PRO	0	-0.019	0.006	33.151	-0.002	-0.002	0.000	0.000	0.000	0.000
98	B	99	ASP	-1	-0.790	-0.849	34.066	-0.091	-0.091	0.000	0.000	0.000	0.000
99	B	100	ILE	0	0.004	0.000	27.445	-0.005	-0.005	0.000	0.000	0.000	0.000
100	B	101	GLU	-1	-0.839	-0.917	31.090	-0.120	-0.120	0.000	0.000	0.000	0.000
101	B	102	PHE	0	-0.011	-0.013	33.310	-0.001	-0.001	0.000	0.000	0.000	0.000
102	B	103	VAL	0	-0.042	-0.022	28.271	-0.001	-0.001	0.000	0.000	0.000	0.000
103	B	104	ALA	0	0.062	0.038	28.688	-0.007	-0.007	0.000	0.000	0.000	0.000
104	B	105	GLN	0	-0.005	0.010	29.734	-0.002	-0.002	0.000	0.000	0.000	0.000
105	B	106	TYR	0	-0.096	-0.064	31.387	0.007	0.007	0.000	0.000	0.000	0.000
106	B	107	ASN	0	-0.049	-0.049	27.394	-0.002	-0.002	0.000	0.000	0.000	0.000
107	B	108	GLY	0	-0.068	0.002	28.244	-0.008	-0.008	0.000	0.000	0.000	0.000
108	B	109	LEU	0	-0.052	-0.031	24.025	-0.011	-0.011	0.000	0.000	0.000	0.000
109	B	110	SER	0	-0.045	-0.050	25.715	0.017	0.017	0.000	0.000	0.000	0.000
110	B	111	VAL	0	0.077	0.006	26.770	-0.008	-0.008	0.000	0.000	0.000	0.000
111	B	112	ASP	-1	-0.903	-0.956	24.265	-0.179	-0.179	0.000	0.000	0.000	0.000
112	B	113	ASP	-1	-0.829	-0.880	22.197	-0.251	-0.251	0.000	0.000	0.000	0.000
113	B	114	VAL	0	-0.015	-0.013	22.133	-0.019	-0.019	0.000	0.000	0.000	0.000
114	B	115	ILE	0	-0.015	-0.005	22.285	-0.010	-0.010	0.000	0.000	0.000	0.000
115	B	116	GLU	-1	-0.929	-0.931	15.739	-0.439	-0.439	0.000	0.000	0.000	0.000
116	B	117	ILE	0	-0.020	-0.024	18.166	-0.035	-0.035	0.000	0.000	0.000	0.000
117	B	118	HIS	0	0.018	0.010	19.243	-0.019	-0.019	0.000	0.000	0.000	0.000
118	B	119	SER	0	-0.047	-0.018	19.171	-0.005	-0.005	0.000	0.000	0.000	0.000
119	B	120	LYS	1	0.857	0.939	10.624	0.835	0.835	0.000	0.000	0.000	0.000
120	B	121	PRO	0	-0.058	-0.027	14.279	-0.046	-0.046	0.000	0.000	0.000	0.000
121	B	122	LEU	0	-0.045	-0.008	12.676	0.049	0.049	0.000	0.000	0.000	0.000
122	B	123	TYR	0	-0.077	-0.051	15.380	0.012	0.012	0.000	0.000	0.000	0.000
123	B	124	ARG	1	0.847	0.893	18.879	0.208	0.208	0.000	0.000	0.000	0.000
124	B	125	VAL	0	0.005	-0.006	20.618	-0.001	-0.001	0.000	0.000	0.000	0.000
125	B	126	TYR	0	-0.053	-0.035	24.194	0.016	0.016	0.000	0.000	0.000	0.000
126	B	127	PHE	0	-0.005	-0.009	26.176	0.011	0.011	0.000	0.000	0.000	0.000
127	B	128	LEU	0	-0.011	0.007	28.465	-0.006	-0.006	0.000	0.000	0.000	0.000
128	B	129	GLY	0	-0.012	0.006	31.858	0.006	0.006	0.000	0.000	0.000	0.000
129	B	130	PHE	0	-0.035	-0.012	33.560	-0.002	-0.002	0.000	0.000	0.000	0.000
130	B	131	LEU	0	-0.009	0.026	37.753	0.001	0.001	0.000	0.000	0.000	0.000
131	B	132	PRO	0	0.017	0.003	38.908	0.002	0.002	0.000	0.000	0.000	0.000
132	B	133	GLY	0	0.048	-0.031	35.634	0.000	0.000	0.000	0.000	0.000	0.000
133	B	134	PHE	0	-0.033	-0.007	30.765	-0.003	-0.003	0.000	0.000	0.000	0.000
134	B	135	ALA	0	0.004	0.014	27.888	0.006	0.006	0.000	0.000	0.000	0.000
135	B	136	TYR	0	0.001	0.011	28.553	-0.006	-0.006	0.000	0.000	0.000	0.000
136	B	137	LEU	0	0.021	0.004	23.237	0.006	0.006	0.000	0.000	0.000	0.000
137	B	138	GLY	0	-0.033	-0.021	22.666	0.005	0.005	0.000	0.000	0.000	0.000
138	B	139	GLY	0	0.057	0.004	19.062	-0.004	-0.004	0.000	0.000	0.000	0.000
139	B	140	MET	0	-0.061	0.012	18.803	-0.020	-0.020	0.000	0.000	0.000	0.000
140	B	141	ASP	-1	-0.762	-0.856	18.279	-0.358	-0.358	0.000	0.000	0.000	0.000
141	B	142	GLU	-1	-0.802	-0.919	20.239	-0.177	-0.177	0.000	0.000	0.000	0.000
142	B	143	ARG	1	0.857	0.909	17.273	0.390	0.390	0.000	0.000	0.000	0.000
143	B	144	ILE	0	0.024	0.019	22.863	0.014	0.014	0.000	0.000	0.000	0.000
144	B	145	ALA	0	0.002	0.012	25.544	0.015	0.015	0.000	0.000	0.000	0.000
145	B	146	THR	0	-0.011	-0.008	27.717	0.006	0.006	0.000	0.000	0.000	0.000
146	B	147	PRO	0	-0.034	0.007	31.338	0.003	0.003	0.000	0.000	0.000	0.000
147	B	148	ARG	1	1.015	0.999	33.954	0.090	0.090	0.000	0.000	0.000	0.000
148	B	149	LEU	0	-0.040	-0.018	36.475	0.001	0.001	0.000	0.000	0.000	0.000
149	B	150	GLU	-1	-0.908	-0.949	39.506	-0.072	-0.072	0.000	0.000	0.000	0.000
150	B	151	LYS	1	0.927	0.957	42.625	0.054	0.054	0.000	0.000	0.000	0.000
151	B	152	PRO	0	-0.022	-0.021	41.502	-0.002	-0.002	0.000	0.000	0.000	0.000
152	B	153	ARG	1	0.866	0.905	37.461	0.084	0.084	0.000	0.000	0.000	0.000
153	B	154	LEU	0	-0.004	-0.023	42.795	0.001	0.001	0.000	0.000	0.000	0.000
154	B	155	LYS	1	0.813	0.885	42.802	0.047	0.047	0.000	0.000	0.000	0.000
155	B	156	VAL	0	-0.029	0.013	36.260	-0.002	-0.002	0.000	0.000	0.000	0.000
156	B	157	PRO	0	0.047	0.029	36.540	0.004	0.004	0.000	0.000	0.000	0.000
157	B	158	ALA	0	0.017	0.010	36.081	-0.004	-0.004	0.000	0.000	0.000	0.000
158	B	159	GLY	0	0.021	0.013	31.848	0.000	0.000	0.000	0.000	0.000	0.000
159	B	160	SER	0	-0.038	-0.019	30.920	-0.008	-0.008	0.000	0.000	0.000	0.000
160	B	161	VAL	0	0.056	0.041	26.175	0.003	0.003	0.000	0.000	0.000	0.000
161	B	162	GLY	0	0.008	-0.004	29.467	0.001	0.001	0.000	0.000	0.000	0.000
162	B	163	ILE	0	0.003	0.017	26.408	-0.005	-0.005	0.000	0.000	0.000	0.000
163	B	164	ALA	0	-0.027	-0.022	29.644	0.012	0.012	0.000	0.000	0.000	0.000
164	B	165	GLY	0	-0.050	-0.024	30.521	0.001	0.001	0.000	0.000	0.000	0.000
165	B	166	LYS	1	0.843	0.891	25.565	0.170	0.170	0.000	0.000	0.000	0.000
166	B	167	GLN	0	0.030	0.056	25.408	-0.003	-0.003	0.000	0.000	0.000	0.000
167	B	168	THR	0	0.058	0.011	23.624	0.003	0.003	0.000	0.000	0.000	0.000
168	B	169	GLY	0	0.012	-0.004	26.733	0.004	0.004	0.000	0.000	0.000	0.000
169	B	170	TRP	0	-0.025	-0.020	24.827	-0.005	-0.005	0.000	0.000	0.000	0.000
170	B	171	TYR	0	0.038	0.017	30.262	0.007	0.007	0.000	0.000	0.000	0.000
171	B	172	ALA	0	-0.009	0.021	33.089	-0.001	-0.001	0.000	0.000	0.000	0.000
172	B	173	ILE	0	-0.017	-0.032	33.966	0.004	0.004	0.000	0.000	0.000	0.000
173	B	174	GLU	-1	-0.821	-0.888	37.548	-0.049	-0.049	0.000	0.000	0.000	0.000
174	B	175	SER	0	-0.028	-0.027	38.629	0.002	0.002	0.000	0.000	0.000	0.000
175	B	176	PRO	0	0.037	0.026	40.633	-0.003	-0.003	0.000	0.000	0.000	0.000
176	B	177	GLY	0	0.031	-0.001	38.477	-0.001	-0.001	0.000	0.000	0.000	0.000
177	B	178	GLY	0	-0.017	-0.012	38.737	0.001	0.001	0.000	0.000	0.000	0.000
178	B	179	TRP	0	-0.041	0.016	29.488	-0.001	-0.001	0.000	0.000	0.000	0.000
179	B	180	ARG	1	0.861	0.929	32.155	0.104	0.104	0.000	0.000	0.000	0.000
180	B	181	ILE	0	0.007	-0.018	31.856	-0.007	-0.007	0.000	0.000	0.000	0.000
181	B	182	ILE	0	0.016	0.005	26.229	0.003	0.003	0.000	0.000	0.000	0.000
182	B	183	GLY	0	0.105	0.044	28.602	-0.007	-0.007	0.000	0.000	0.000	0.000
183	B	184	ARG	1	0.823	0.928	29.690	0.076	0.076	0.000	0.000	0.000	0.000
184	B	185	ILE	0	-0.019	0.003	26.894	-0.003	-0.003	0.000	0.000	0.000	0.000
185	B	186	PRO	0	-0.007	0.011	28.330	0.006	0.006	0.000	0.000	0.000	0.000
186	B	187	LEU	0	0.031	0.016	26.224	0.008	0.008	0.000	0.000	0.000	0.000
187	B	188	ARG	1	0.914	0.960	30.710	0.033	0.033	0.000	0.000	0.000	0.000
188	B	189	THR	0	0.036	0.012	28.724	0.006	0.006	0.000	0.000	0.000	0.000
189	B	190	PHE	0	0.039	0.026	30.780	0.004	0.004	0.000	0.000	0.000	0.000
190	B	191	ASN	0	-0.084	-0.065	33.945	0.001	0.001	0.000	0.000	0.000	0.000
191	B	192	PRO	0	0.077	0.047	36.580	0.002	0.002	0.000	0.000	0.000	0.000
192	B	193	GLY	0	0.010	-0.009	39.251	0.000	0.000	0.000	0.000	0.000	0.000
193	B	194	LYS	1	0.857	0.941	34.557	0.016	0.016	0.000	0.000	0.000	0.000
194	B	195	VAL	0	-0.003	0.022	34.903	-0.001	-0.001	0.000	0.000	0.000	0.000
195	B	196	PRO	0	0.038	0.004	30.208	0.003	0.003	0.000	0.000	0.000	0.000
196	B	197	PRO	0	0.025	-0.003	33.287	-0.002	-0.002	0.000	0.000	0.000	0.000
197	B	198	SER	0	-0.001	0.010	29.994	-0.002	-0.002	0.000	0.000	0.000	0.000
198	B	199	ILE	0	-0.011	0.009	26.168	0.005	0.005	0.000	0.000	0.000	0.000
199	B	200	VAL	0	-0.010	0.004	23.681	-0.002	-0.002	0.000	0.000	0.000	0.000
200	B	201	LEU	0	-0.015	-0.027	25.663	0.004	0.004	0.000	0.000	0.000	0.000
201	B	202	PRO	0	0.028	0.008	25.424	-0.006	-0.006	0.000	0.000	0.000	0.000
202	B	203	GLY	0	-0.027	-0.001	22.931	0.013	0.013	0.000	0.000	0.000	0.000
203	B	204	ASP	-1	-0.878	-0.954	21.156	-0.026	-0.026	0.000	0.000	0.000	0.000
204	B	205	TYR	0	0.007	-0.015	16.205	-0.001	-0.001	0.000	0.000	0.000	0.000
205	B	206	VAL	0	-0.012	-0.007	18.980	0.020	0.020	0.000	0.000	0.000	0.000
206	B	207	LYS	1	0.930	0.971	14.220	0.310	0.310	0.000	0.000	0.000	0.000
207	B	208	PHE	0	-0.008	0.001	17.815	0.032	0.032	0.000	0.000	0.000	0.000
208	B	209	VAL	0	0.015	-0.004	18.304	-0.031	-0.031	0.000	0.000	0.000	0.000
209	B	210	PRO	0	0.023	-0.002	19.902	0.022	0.022	0.000	0.000	0.000	0.000
210	B	211	ILE	0	-0.028	0.015	22.759	0.000	0.000	0.000	0.000	0.000	0.000
211	B	212	ASP	-1	-0.816	-0.927	25.560	-0.097	-0.097	0.000	0.000	0.000	0.000
212	B	213	GLU	-1	-0.872	-0.953	28.913	-0.069	-0.069	0.000	0.000	0.000	0.000
213	B	214	LYS	1	0.789	0.880	31.732	0.079	0.079	0.000	0.000	0.000	0.000
214	B	215	GLU	-1	-0.876	-0.924	28.127	-0.056	-0.056	0.000	0.000	0.000	0.000
215	B	216	PHE	0	-0.121	-0.055	28.899	-0.004	-0.004	0.000	0.000	0.000	0.000
216	B	217	TRP	0	-0.025	-0.010	31.368	0.008	0.008	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(B:2:ILE)