FMO DATABASE

FMODB ID: ZY3KN

Calculation Name: 4CWC-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4CWC

Chain ID: C

ChEMBL ID:

UniProt ID: P03065

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	270
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3825390.729411
FMO2-HF: Nuclear repulsion	3709732.540641
FMO2-HF: Total energy	-115658.18877
FMO2-MP2: Total energy	-115992.309217

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(C:39:PRO)

Summations of interaction energy for fragment #1(C:39:PRO)

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.
-4.785	-1.041	0.075	-1.355	-2.465	0.003

Interaction energy analysis for fragmet #1(C:39:PRO)

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 : 0.006

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	C	41	PRO	0	-0.049	0.000	3.710	-1.974	0.223	-0.005	-1.023	-1.168	0.003
4	C	42	GLU	-1	-0.895	-0.946	5.542	-0.476	-0.476	0.000	0.000	0.000	0.000
5	C	43	LEU	0	-0.008	-0.005	8.080	0.015	0.015	0.000	0.000	0.000	0.000
6	C	44	SER	0	-0.023	0.012	11.513	0.145	0.145	0.000	0.000	0.000	0.000
7	C	45	PHE	0	0.046	0.007	14.903	-0.020	-0.020	0.000	0.000	0.000	0.000
8	C	46	ASP	-1	-0.868	-0.938	17.344	-0.432	-0.432	0.000	0.000	0.000	0.000
9	C	47	ALA	0	-0.026	-0.017	19.281	0.028	0.028	0.000	0.000	0.000	0.000
10	C	48	MET	0	-0.027	0.007	22.896	-0.009	-0.009	0.000	0.000	0.000	0.000
11	C	49	THR	0	-0.047	-0.024	25.611	0.008	0.008	0.000	0.000	0.000	0.000
12	C	50	ILE	0	0.022	0.010	29.135	-0.003	-0.003	0.000	0.000	0.000	0.000
13	C	51	VAL	0	-0.039	-0.033	31.735	0.006	0.006	0.000	0.000	0.000	0.000
14	C	52	GLY	0	0.084	0.034	35.172	0.000	0.000	0.000	0.000	0.000	0.000
15	C	53	ASN	0	-0.007	-0.003	38.347	0.001	0.001	0.000	0.000	0.000	0.000
16	C	54	LEU	0	0.046	0.034	41.226	0.002	0.002	0.000	0.000	0.000	0.000
17	C	55	ASN	0	0.024	0.012	43.984	0.002	0.002	0.000	0.000	0.000	0.000
18	C	56	LYS	1	0.980	0.986	47.651	0.055	0.055	0.000	0.000	0.000	0.000
19	C	57	THR	0	-0.025	-0.023	50.049	-0.001	-0.001	0.000	0.000	0.000	0.000
20	C	58	ASN	0	0.076	0.018	45.209	0.004	0.004	0.000	0.000	0.000	0.000
21	C	59	ALA	0	0.033	0.041	45.630	-0.002	-0.002	0.000	0.000	0.000	0.000
22	C	60	LYS	1	0.943	0.971	46.658	0.057	0.057	0.000	0.000	0.000	0.000
23	C	61	LYS	1	1.030	1.024	46.952	0.065	0.065	0.000	0.000	0.000	0.000
24	C	62	LEU	0	0.021	0.021	40.556	0.000	0.000	0.000	0.000	0.000	0.000
25	C	63	SER	0	-0.026	-0.024	44.485	-0.002	-0.002	0.000	0.000	0.000	0.000
26	C	64	ASP	-1	-0.967	-0.979	46.141	-0.062	-0.062	0.000	0.000	0.000	0.000
27	C	65	PHE	0	-0.050	-0.039	40.540	0.001	0.001	0.000	0.000	0.000	0.000
28	C	66	MET	0	-0.005	0.033	40.036	-0.001	-0.001	0.000	0.000	0.000	0.000
29	C	67	SER	0	-0.017	0.003	43.726	0.000	0.000	0.000	0.000	0.000	0.000
30	C	68	THR	0	-0.128	-0.082	46.322	0.002	0.002	0.000	0.000	0.000	0.000
31	C	69	GLU	-1	-0.862	-0.939	39.943	-0.087	-0.087	0.000	0.000	0.000	0.000
32	C	70	PRO	0	-0.019	-0.008	42.802	-0.003	-0.003	0.000	0.000	0.000	0.000
33	C	71	GLN	0	-0.069	-0.031	38.226	0.002	0.002	0.000	0.000	0.000	0.000
34	C	72	ILE	0	-0.028	-0.013	37.834	-0.008	-0.008	0.000	0.000	0.000	0.000
35	C	73	ARG	1	0.889	0.957	36.009	0.118	0.118	0.000	0.000	0.000	0.000
36	C	74	LEU	0	0.049	-0.006	40.050	-0.005	-0.005	0.000	0.000	0.000	0.000
37	C	75	TRP	0	-0.082	-0.046	37.074	0.002	0.002	0.000	0.000	0.000	0.000
38	C	76	ASP	-1	-0.909	-0.966	43.468	-0.091	-0.091	0.000	0.000	0.000	0.000
39	C	77	ILE	0	-0.007	0.009	45.574	-0.001	-0.001	0.000	0.000	0.000	0.000
40	C	78	LEU	0	-0.040	-0.029	47.747	0.003	0.003	0.000	0.000	0.000	0.000
41	C	79	GLN	0	-0.016	-0.015	49.472	-0.001	-0.001	0.000	0.000	0.000	0.000
42	C	80	THR	0	-0.053	-0.022	49.021	-0.001	-0.001	0.000	0.000	0.000	0.000
43	C	81	LYS	1	0.969	0.998	44.282	0.085	0.085	0.000	0.000	0.000	0.000
44	C	82	PHE	0	0.031	0.020	40.562	0.004	0.004	0.000	0.000	0.000	0.000
45	C	83	LYS	1	0.955	1.001	39.597	0.103	0.103	0.000	0.000	0.000	0.000
46	C	84	ALA	0	0.073	0.018	38.532	0.005	0.005	0.000	0.000	0.000	0.000
47	C	85	LYS	1	0.880	0.957	31.209	0.148	0.148	0.000	0.000	0.000	0.000
48	C	86	ALA	0	0.057	0.028	34.117	0.008	0.008	0.000	0.000	0.000	0.000
49	C	87	LEU	0	0.042	0.017	30.680	-0.009	-0.009	0.000	0.000	0.000	0.000
50	C	88	GLN	0	0.022	0.007	30.276	-0.016	-0.016	0.000	0.000	0.000	0.000
51	C	89	GLU	-1	-0.856	-0.937	31.071	-0.134	-0.134	0.000	0.000	0.000	0.000
52	C	90	LYS	1	0.831	0.913	26.542	0.165	0.165	0.000	0.000	0.000	0.000
53	C	91	VAL	0	-0.021	0.008	28.570	-0.012	-0.012	0.000	0.000	0.000	0.000
54	C	92	TYR	0	-0.133	-0.068	31.122	0.013	0.013	0.000	0.000	0.000	0.000
55	C	93	ILE	0	0.046	0.027	33.290	-0.004	-0.004	0.000	0.000	0.000	0.000
56	C	94	GLU	-1	-0.848	-0.903	36.154	-0.116	-0.116	0.000	0.000	0.000	0.000
57	C	95	TYR	0	0.004	0.007	38.715	0.001	0.001	0.000	0.000	0.000	0.000
58	C	96	ASP	-1	-0.798	-0.931	41.806	-0.086	-0.086	0.000	0.000	0.000	0.000
59	C	97	LYS	1	0.979	0.987	44.020	0.067	0.067	0.000	0.000	0.000	0.000
60	C	98	VAL	0	-0.033	-0.033	46.802	0.001	0.001	0.000	0.000	0.000	0.000
61	C	99	LYS	1	0.886	0.932	44.013	0.080	0.080	0.000	0.000	0.000	0.000
62	C	100	ALA	0	0.010	0.036	43.112	-0.002	-0.002	0.000	0.000	0.000	0.000
63	C	101	ASP	-1	-0.887	-0.943	44.130	-0.074	-0.074	0.000	0.000	0.000	0.000
64	C	102	SER	0	-0.055	-0.024	47.174	0.002	0.002	0.000	0.000	0.000	0.000
65	C	103	TRP	0	-0.116	-0.053	42.944	-0.001	-0.001	0.000	0.000	0.000	0.000
66	C	104	ASP	-1	-0.936	-0.956	44.054	-0.086	-0.086	0.000	0.000	0.000	0.000
67	C	105	ARG	1	0.909	0.956	39.335	0.105	0.105	0.000	0.000	0.000	0.000
68	C	106	ARG	1	0.928	0.983	35.160	0.126	0.126	0.000	0.000	0.000	0.000
69	C	107	ASN	0	-0.022	-0.034	40.603	-0.006	-0.006	0.000	0.000	0.000	0.000
70	C	108	MET	0	-0.008	-0.005	37.831	0.004	0.004	0.000	0.000	0.000	0.000
71	C	109	ARG	1	0.829	0.923	33.174	0.137	0.137	0.000	0.000	0.000	0.000
72	C	110	VAL	0	0.024	0.004	31.485	0.005	0.005	0.000	0.000	0.000	0.000
73	C	111	GLU	-1	-0.936	-0.967	29.349	-0.185	-0.185	0.000	0.000	0.000	0.000
74	C	112	PHE	0	0.046	0.006	25.870	0.008	0.008	0.000	0.000	0.000	0.000
75	C	113	ASN	0	0.035	0.005	19.694	-0.010	-0.010	0.000	0.000	0.000	0.000
76	C	114	PRO	0	0.002	0.008	20.741	0.017	0.017	0.000	0.000	0.000	0.000
77	C	115	ASN	0	0.028	-0.009	16.324	0.022	0.022	0.000	0.000	0.000	0.000
78	C	116	LYS	1	0.866	0.944	19.798	0.313	0.313	0.000	0.000	0.000	0.000
79	C	117	LEU	0	-0.057	-0.025	22.555	0.025	0.025	0.000	0.000	0.000	0.000
80	C	118	THR	0	0.040	0.024	23.740	-0.011	-0.011	0.000	0.000	0.000	0.000
81	C	119	HIS	0	0.013	-0.001	25.457	0.007	0.007	0.000	0.000	0.000	0.000
82	C	120	GLU	-1	-0.898	-0.953	26.927	-0.102	-0.102	0.000	0.000	0.000	0.000
83	C	121	GLU	-1	-0.751	-0.869	27.734	-0.157	-0.157	0.000	0.000	0.000	0.000
84	C	122	MET	0	-0.046	-0.021	23.752	0.003	0.003	0.000	0.000	0.000	0.000
85	C	123	LEU	0	-0.001	-0.008	29.037	0.005	0.005	0.000	0.000	0.000	0.000
86	C	124	TRP	0	0.011	0.013	31.990	0.002	0.002	0.000	0.000	0.000	0.000
87	C	125	LEU	0	-0.009	-0.009	30.284	0.006	0.006	0.000	0.000	0.000	0.000
88	C	126	LYS	1	0.852	0.922	32.065	0.114	0.114	0.000	0.000	0.000	0.000
89	C	127	GLN	0	-0.002	0.005	33.938	0.006	0.006	0.000	0.000	0.000	0.000
90	C	128	ASN	0	-0.067	-0.028	36.995	0.010	0.010	0.000	0.000	0.000	0.000
91	C	129	ILE	0	-0.070	-0.037	35.868	0.002	0.002	0.000	0.000	0.000	0.000
92	C	130	ILE	0	-0.005	-0.020	32.676	0.002	0.002	0.000	0.000	0.000	0.000
93	C	131	ASP	-1	-0.775	-0.883	36.172	-0.098	-0.098	0.000	0.000	0.000	0.000
94	C	132	TYR	0	-0.122	-0.050	38.554	0.007	0.007	0.000	0.000	0.000	0.000
95	C	133	MET	0	-0.125	-0.053	35.740	0.001	0.001	0.000	0.000	0.000	0.000
96	C	134	GLU	-1	-0.894	-0.929	39.977	-0.076	-0.076	0.000	0.000	0.000	0.000
97	C	135	ASP	-1	-0.934	-0.991	39.999	-0.091	-0.091	0.000	0.000	0.000	0.000
98	C	136	ASP	-1	-0.956	-0.977	35.298	-0.121	-0.121	0.000	0.000	0.000	0.000
99	C	137	GLY	0	0.031	0.010	32.973	0.000	0.000	0.000	0.000	0.000	0.000
100	C	138	PHE	0	-0.010	-0.015	27.049	-0.001	-0.001	0.000	0.000	0.000	0.000
101	C	139	THR	0	-0.033	-0.009	30.209	0.004	0.004	0.000	0.000	0.000	0.000
102	C	140	ARG	1	0.817	0.893	23.162	0.281	0.281	0.000	0.000	0.000	0.000
103	C	141	LEU	0	0.031	0.022	21.997	0.007	0.007	0.000	0.000	0.000	0.000
104	C	142	ASP	-1	-0.759	-0.869	19.559	-0.342	-0.342	0.000	0.000	0.000	0.000
105	C	143	LEU	0	-0.031	-0.005	15.900	-0.010	-0.010	0.000	0.000	0.000	0.000
106	C	144	ALA	0	-0.002	-0.011	14.035	-0.008	-0.008	0.000	0.000	0.000	0.000
107	C	145	PHE	0	0.052	0.023	9.466	0.019	0.019	0.000	0.000	0.000	0.000
108	C	146	ASP	-1	-0.862	-0.923	8.453	-0.917	-0.917	0.000	0.000	0.000	0.000
109	C	147	PHE	0	0.029	-0.002	4.495	-0.648	-0.486	-0.001	-0.024	-0.138	0.000
110	C	148	GLU	-1	-0.935	-0.982	3.165	-1.247	-0.558	0.070	-0.158	-0.601	0.000
111	C	149	ASP	-1	-0.879	-0.935	3.425	-1.097	-0.664	0.009	-0.082	-0.361	0.000
112	C	150	ASP	-1	-0.926	-0.955	5.177	-0.358	-0.346	-0.001	-0.002	-0.010	0.000
113	C	151	LEU	0	0.033	-0.015	6.851	0.039	0.039	0.000	0.000	0.000	0.000
114	C	152	SER	0	-0.066	-0.020	10.039	0.105	0.105	0.000	0.000	0.000	0.000
115	C	153	ASP	-1	-0.844	-0.932	12.707	-0.211	-0.211	0.000	0.000	0.000	0.000
116	C	154	TYR	0	-0.017	-0.014	7.136	0.058	0.058	0.000	0.000	0.000	0.000
117	C	155	TYR	0	-0.107	-0.057	13.018	0.033	0.033	0.000	0.000	0.000	0.000
118	C	156	ALA	0	0.040	0.029	15.644	-0.018	-0.018	0.000	0.000	0.000	0.000
119	C	157	MET	0	-0.077	-0.037	17.341	0.047	0.047	0.000	0.000	0.000	0.000
120	C	158	THR	0	-0.044	-0.008	19.761	-0.021	-0.021	0.000	0.000	0.000	0.000
121	C	159	ASP	-1	-0.851	-0.932	22.516	-0.178	-0.178	0.000	0.000	0.000	0.000
122	C	160	LYS	1	0.905	0.960	24.945	0.164	0.164	0.000	0.000	0.000	0.000
123	C	161	ALA	0	0.017	0.008	25.885	-0.012	-0.012	0.000	0.000	0.000	0.000
124	C	162	VAL	0	0.003	0.011	24.237	0.010	0.010	0.000	0.000	0.000	0.000
125	C	163	LYS	1	0.922	0.957	26.283	0.153	0.153	0.000	0.000	0.000	0.000
126	C	164	LYS	1	1.003	1.001	22.304	0.180	0.180	0.000	0.000	0.000	0.000
127	C	165	THR	0	-0.048	-0.025	23.497	0.024	0.024	0.000	0.000	0.000	0.000
128	C	166	ILE	0	0.004	0.012	20.285	-0.029	-0.029	0.000	0.000	0.000	0.000
129	C	167	PHE	0	-0.023	0.006	21.756	0.026	0.026	0.000	0.000	0.000	0.000
130	C	168	TYR	0	0.029	-0.007	21.350	-0.024	-0.024	0.000	0.000	0.000	0.000
131	C	169	GLY	0	0.083	0.059	21.829	0.008	0.008	0.000	0.000	0.000	0.000
132	C	170	ARG	1	0.941	0.951	23.043	0.156	0.156	0.000	0.000	0.000	0.000
133	C	171	ASN	0	-0.024	-0.015	19.620	0.011	0.011	0.000	0.000	0.000	0.000
134	C	172	GLY	0	0.037	0.029	23.423	0.010	0.010	0.000	0.000	0.000	0.000
135	C	173	LYS	1	0.916	0.963	15.805	0.232	0.232	0.000	0.000	0.000	0.000
136	C	174	PRO	0	0.028	0.015	16.936	0.012	0.012	0.000	0.000	0.000	0.000
137	C	175	GLU	-1	-0.910	-0.961	17.011	-0.281	-0.281	0.000	0.000	0.000	0.000
138	C	176	THR	0	0.018	0.003	17.017	-0.051	-0.051	0.000	0.000	0.000	0.000
139	C	177	LYS	1	0.781	0.881	16.053	0.429	0.429	0.000	0.000	0.000	0.000
140	C	178	TYR	0	-0.005	0.003	19.013	-0.027	-0.027	0.000	0.000	0.000	0.000
141	C	179	PHE	0	0.043	0.012	17.177	0.033	0.033	0.000	0.000	0.000	0.000
142	C	180	GLY	0	0.057	0.016	22.043	-0.007	-0.007	0.000	0.000	0.000	0.000
143	C	181	VAL	0	-0.042	-0.033	25.373	0.004	0.004	0.000	0.000	0.000	0.000
144	C	182	ARG	1	1.024	1.023	26.276	0.173	0.173	0.000	0.000	0.000	0.000
145	C	183	ASP	-1	-0.995	-1.003	27.261	-0.166	-0.166	0.000	0.000	0.000	0.000
146	C	184	SER	0	-0.045	-0.045	27.618	0.008	0.008	0.000	0.000	0.000	0.000
147	C	185	ASP	-1	-0.863	-0.929	27.658	-0.186	-0.186	0.000	0.000	0.000	0.000
148	C	186	ARG	1	0.922	0.958	21.318	0.285	0.285	0.000	0.000	0.000	0.000
149	C	187	PHE	0	-0.083	-0.012	22.596	0.012	0.012	0.000	0.000	0.000	0.000
150	C	188	ILE	0	0.043	0.017	16.871	-0.019	-0.019	0.000	0.000	0.000	0.000
151	C	189	ARG	1	0.900	0.965	17.586	0.415	0.415	0.000	0.000	0.000	0.000
152	C	190	ILE	0	0.026	0.013	12.598	-0.047	-0.047	0.000	0.000	0.000	0.000
153	C	191	TYR	0	-0.062	-0.043	13.836	0.068	0.068	0.000	0.000	0.000	0.000
154	C	192	ASN	0	0.047	0.037	12.904	-0.111	-0.111	0.000	0.000	0.000	0.000
155	C	193	LYS	1	0.903	0.935	11.846	0.562	0.562	0.000	0.000	0.000	0.000
156	C	194	LYS	1	0.906	0.960	12.090	0.408	0.408	0.000	0.000	0.000	0.000
157	C	195	GLN	0	-0.088	-0.057	13.913	0.068	0.068	0.000	0.000	0.000	0.000
158	C	196	GLU	-1	-0.755	-0.875	16.608	-0.359	-0.359	0.000	0.000	0.000	0.000
159	C	197	ARG	1	0.901	0.943	14.437	0.414	0.414	0.000	0.000	0.000	0.000
160	C	198	LYS	1	0.906	0.955	17.883	0.226	0.226	0.000	0.000	0.000	0.000
161	C	199	ASP	-1	-0.983	-0.996	19.681	-0.198	-0.198	0.000	0.000	0.000	0.000
162	C	200	ASN	0	-0.061	-0.015	21.268	0.038	0.038	0.000	0.000	0.000	0.000
163	C	201	ALA	0	-0.044	-0.010	22.916	0.011	0.011	0.000	0.000	0.000	0.000
164	C	202	ASP	-1	-0.915	-0.951	19.190	-0.287	-0.287	0.000	0.000	0.000	0.000
165	C	203	VAL	0	-0.060	-0.035	18.697	0.008	0.008	0.000	0.000	0.000	0.000
166	C	204	GLU	-1	-0.940	-0.963	17.571	-0.216	-0.216	0.000	0.000	0.000	0.000
167	C	205	VAL	0	-0.037	-0.022	11.516	0.000	0.000	0.000	0.000	0.000	0.000
168	C	206	MET	0	0.004	-0.010	11.457	0.019	0.019	0.000	0.000	0.000	0.000
169	C	207	SER	0	0.052	0.043	6.679	0.125	0.125	0.000	0.000	0.000	0.000
170	C	208	GLU	-1	-0.914	-0.972	8.822	-0.054	-0.054	0.000	0.000	0.000	0.000
171	C	209	HIS	0	-0.087	-0.034	7.513	0.025	0.025	0.000	0.000	0.000	0.000
172	C	210	LEU	0	0.030	0.010	7.648	-0.093	-0.093	0.000	0.000	0.000	0.000
173	C	211	TRP	0	-0.039	0.006	8.013	0.256	0.256	0.000	0.000	0.000	0.000
174	C	212	ARG	1	0.838	0.930	8.758	0.488	0.488	0.000	0.000	0.000	0.000
175	C	213	VAL	0	0.009	-0.006	10.355	0.108	0.108	0.000	0.000	0.000	0.000
176	C	214	GLU	-1	-0.857	-0.936	12.818	-0.486	-0.486	0.000	0.000	0.000	0.000
177	C	215	ILE	0	-0.039	-0.030	15.519	0.040	0.040	0.000	0.000	0.000	0.000
178	C	216	GLU	-1	-0.907	-0.967	18.392	-0.296	-0.296	0.000	0.000	0.000	0.000
179	C	217	LEU	0	-0.021	-0.005	20.975	0.020	0.020	0.000	0.000	0.000	0.000
180	C	218	LYS	1	0.886	0.938	24.100	0.248	0.248	0.000	0.000	0.000	0.000
181	C	219	ARG	1	0.906	0.941	27.771	0.151	0.151	0.000	0.000	0.000	0.000
182	C	220	ASP	-1	-0.796	-0.900	30.422	-0.145	-0.145	0.000	0.000	0.000	0.000
183	C	221	MET	0	-0.064	-0.031	24.166	0.001	0.001	0.000	0.000	0.000	0.000
184	C	222	VAL	0	-0.059	-0.014	25.507	-0.018	-0.018	0.000	0.000	0.000	0.000
185	C	223	ASP	-1	-0.890	-0.952	25.517	-0.182	-0.182	0.000	0.000	0.000	0.000
186	C	224	TYR	0	-0.034	-0.015	24.799	0.008	0.008	0.000	0.000	0.000	0.000
187	C	225	TRP	0	-0.045	-0.014	18.631	-0.038	-0.038	0.000	0.000	0.000	0.000
188	C	226	ASN	0	-0.013	-0.007	20.051	-0.043	-0.043	0.000	0.000	0.000	0.000
189	C	227	ASP	-1	-0.996	-1.015	19.581	-0.227	-0.227	0.000	0.000	0.000	0.000
190	C	228	CYS	0	0.050	0.052	18.247	0.015	0.015	0.000	0.000	0.000	0.000
191	C	229	PHE	0	-0.044	-0.047	14.773	0.009	0.009	0.000	0.000	0.000	0.000
192	C	230	ASN	0	-0.010	-0.008	18.655	-0.011	-0.011	0.000	0.000	0.000	0.000
193	C	231	ASP	-1	-0.826	-0.917	21.439	-0.191	-0.191	0.000	0.000	0.000	0.000
194	C	232	LEU	0	-0.072	-0.021	17.021	0.005	0.005	0.000	0.000	0.000	0.000
195	C	233	HIS	1	0.921	0.955	15.728	0.252	0.252	0.000	0.000	0.000	0.000
196	C	234	ILE	0	0.003	0.004	11.832	0.041	0.041	0.000	0.000	0.000	0.000
197	C	235	LEU	0	0.026	0.024	12.099	-0.079	-0.079	0.000	0.000	0.000	0.000
198	C	236	LYS	1	0.970	1.003	9.339	0.219	0.219	0.000	0.000	0.000	0.000
199	C	237	PRO	0	-0.009	-0.012	13.382	0.039	0.039	0.000	0.000	0.000	0.000
200	C	238	ASP	-1	-0.820	-0.918	15.290	-0.034	-0.034	0.000	0.000	0.000	0.000
201	C	239	TRP	0	0.010	-0.013	16.403	0.019	0.019	0.000	0.000	0.000	0.000
202	C	240	SER	0	-0.060	-0.030	14.136	0.012	0.012	0.000	0.000	0.000	0.000
203	C	241	SER	0	0.037	0.013	12.225	-0.012	-0.012	0.000	0.000	0.000	0.000
204	C	242	LEU	0	-0.076	-0.020	13.624	0.052	0.052	0.000	0.000	0.000	0.000
205	C	243	GLU	-1	-0.884	-0.946	15.151	0.178	0.178	0.000	0.000	0.000	0.000
206	C	244	LYS	1	0.901	0.962	16.353	-0.113	-0.113	0.000	0.000	0.000	0.000
207	C	245	VAL	0	0.086	0.047	20.007	-0.004	-0.004	0.000	0.000	0.000	0.000
208	C	246	LYS	1	0.935	0.956	21.579	-0.049	-0.049	0.000	0.000	0.000	0.000
209	C	247	ASP	-1	-0.879	-0.949	21.252	0.065	0.065	0.000	0.000	0.000	0.000
210	C	248	GLN	0	0.008	0.003	16.635	-0.025	-0.025	0.000	0.000	0.000	0.000
211	C	249	ALA	0	-0.019	-0.005	21.318	-0.009	-0.009	0.000	0.000	0.000	0.000
212	C	250	MET	0	-0.010	-0.013	24.578	-0.004	-0.004	0.000	0.000	0.000	0.000
213	C	251	ILE	0	0.034	0.003	21.368	0.000	0.000	0.000	0.000	0.000	0.000
214	C	252	TYR	0	0.043	0.039	22.287	0.000	0.000	0.000	0.000	0.000	0.000
215	C	253	MET	0	0.010	0.001	24.558	-0.002	-0.002	0.000	0.000	0.000	0.000
216	C	254	LEU	0	-0.048	-0.032	27.481	0.001	0.001	0.000	0.000	0.000	0.000
217	C	255	ILE	0	-0.051	-0.024	22.739	0.003	0.003	0.000	0.000	0.000	0.000
218	C	256	HIS	0	-0.070	-0.032	24.044	-0.012	-0.012	0.000	0.000	0.000	0.000
219	C	257	GLU	-1	-0.962	-0.961	29.161	-0.034	-0.034	0.000	0.000	0.000	0.000
220	C	258	GLU	-1	-0.846	-0.884	32.476	0.003	0.003	0.000	0.000	0.000	0.000
221	C	259	SER	0	-0.043	-0.040	34.043	0.006	0.006	0.000	0.000	0.000	0.000
222	C	260	THR	0	-0.048	-0.068	31.264	0.003	0.003	0.000	0.000	0.000	0.000
223	C	261	TRP	0	0.050	0.015	29.072	0.011	0.011	0.000	0.000	0.000	0.000
224	C	262	GLY	0	-0.062	-0.031	34.671	0.004	0.004	0.000	0.000	0.000	0.000
225	C	263	LYS	1	0.950	0.984	36.005	0.012	0.012	0.000	0.000	0.000	0.000
226	C	264	LEU	0	0.003	0.025	31.332	0.003	0.003	0.000	0.000	0.000	0.000
227	C	265	GLU	-1	-0.850	-0.940	36.074	0.030	0.030	0.000	0.000	0.000	0.000
228	C	266	ARG	1	0.961	0.971	35.519	-0.045	-0.045	0.000	0.000	0.000	0.000
229	C	267	ARG	1	0.926	0.952	34.937	-0.047	-0.047	0.000	0.000	0.000	0.000
230	C	268	THR	0	0.033	0.019	31.229	0.008	0.008	0.000	0.000	0.000	0.000
231	C	269	LYS	1	0.923	0.962	30.962	-0.019	-0.019	0.000	0.000	0.000	0.000
232	C	270	ASN	0	0.002	-0.001	30.777	0.001	0.001	0.000	0.000	0.000	0.000
233	C	271	LYS	1	0.979	0.999	27.721	-0.070	-0.070	0.000	0.000	0.000	0.000
234	C	272	TYR	0	0.063	0.029	25.364	0.005	0.005	0.000	0.000	0.000	0.000
235	C	273	ARG	1	0.908	0.965	26.104	-0.042	-0.042	0.000	0.000	0.000	0.000
236	C	274	GLU	-1	-0.955	-0.985	25.008	0.132	0.132	0.000	0.000	0.000	0.000
237	C	275	MET	0	-0.028	-0.009	21.330	0.010	0.010	0.000	0.000	0.000	0.000
238	C	276	LEU	0	0.003	-0.004	21.403	0.005	0.005	0.000	0.000	0.000	0.000
239	C	277	LYS	1	0.935	0.972	21.714	-0.088	-0.088	0.000	0.000	0.000	0.000
240	C	278	SER	0	-0.079	-0.051	18.427	0.008	0.008	0.000	0.000	0.000	0.000
241	C	279	ILE	0	-0.030	0.016	17.055	0.033	0.033	0.000	0.000	0.000	0.000
242	C	280	SER	0	-0.001	0.001	14.467	0.009	0.009	0.000	0.000	0.000	0.000
243	C	281	GLU	-1	-0.939	-0.959	14.233	-0.148	-0.148	0.000	0.000	0.000	0.000
244	C	282	ILE	0	-0.061	-0.019	8.094	0.039	0.039	0.000	0.000	0.000	0.000
245	C	283	ASP	-1	-0.798	-0.924	10.841	-0.521	-0.521	0.000	0.000	0.000	0.000
246	C	284	LEU	0	0.009	0.005	5.663	-0.022	-0.022	0.000	0.000	0.000	0.000
247	C	285	THR	0	0.018	0.004	8.756	-0.166	-0.166	0.000	0.000	0.000	0.000
248	C	286	ASP	-1	-0.907	-0.952	9.743	-0.335	-0.335	0.000	0.000	0.000	0.000
249	C	287	LEU	0	0.003	0.002	3.594	-0.163	0.088	0.003	-0.066	-0.187	0.000
250	C	288	MET	0	-0.052	0.013	7.656	-0.021	-0.021	0.000	0.000	0.000	0.000
251	C	289	LYS	1	0.933	0.962	10.109	0.453	0.453	0.000	0.000	0.000	0.000
252	C	290	LEU	0	-0.005	0.021	8.456	0.119	0.119	0.000	0.000	0.000	0.000
253	C	291	THR	0	0.068	0.013	7.602	0.127	0.127	0.000	0.000	0.000	0.000
254	C	292	LEU	0	-0.033	-0.002	10.532	0.119	0.119	0.000	0.000	0.000	0.000
255	C	293	LYS	1	0.888	0.941	13.992	0.346	0.346	0.000	0.000	0.000	0.000
256	C	294	GLU	-1	-0.946	-0.974	10.146	-0.243	-0.243	0.000	0.000	0.000	0.000
257	C	295	ASN	0	-0.043	-0.032	11.567	0.060	0.060	0.000	0.000	0.000	0.000
258	C	296	GLU	-1	-0.902	-0.942	15.465	-0.213	-0.213	0.000	0.000	0.000	0.000
259	C	297	LYS	1	0.956	0.960	18.547	0.141	0.141	0.000	0.000	0.000	0.000
260	C	298	GLN	0	0.032	0.007	16.741	0.011	0.011	0.000	0.000	0.000	0.000
261	C	299	LEU	0	0.030	0.034	15.505	0.021	0.021	0.000	0.000	0.000	0.000
262	C	300	GLN	0	0.039	0.009	19.720	0.002	0.002	0.000	0.000	0.000	0.000
263	C	301	LYS	1	0.887	0.946	22.857	0.146	0.146	0.000	0.000	0.000	0.000
264	C	302	GLN	0	-0.016	-0.015	19.446	0.005	0.005	0.000	0.000	0.000	0.000
265	C	303	ILE	0	0.007	0.015	22.837	0.006	0.006	0.000	0.000	0.000	0.000
266	C	304	GLU	-1	-0.889	-0.953	25.462	-0.130	-0.130	0.000	0.000	0.000	0.000
267	C	305	PHE	0	-0.104	-0.052	26.991	0.017	0.017	0.000	0.000	0.000	0.000
268	C	306	TRP	0	-0.005	-0.031	25.594	0.016	0.016	0.000	0.000	0.000	0.000
269	C	307	GLN	0	0.038	0.026	30.282	0.005	0.005	0.000	0.000	0.000	0.000
270	C	308	ARG	1	0.940	0.999	31.697	0.120	0.120	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:39:PRO)