FMO DATABASE

FMODB ID: YZ2V2

Calculation Name: 4N7R-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4N7R

Chain ID: C

ChEMBL ID:

UniProt ID: Q9LU39

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	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	252
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3153544.012329
FMO2-HF: Nuclear repulsion	3052368.901652
FMO2-HF: Total energy	-101175.110677
FMO2-MP2: Total energy	-101465.223941

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:55:SER)

Summations of interaction energy for fragment #1(C:55:SER)

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.
3.449	-7.917	5.455	11.574	-5.663	-0.034

Interaction energy analysis for fragmet #1(C:55:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : 0.013

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	57	HIS	0	0.037	-0.010	2.541	5.889	-6.479	5.107	11.877	-4.615	-0.034
4	C	58	LYS	1	0.937	0.978	4.226	-2.158	-2.003	0.000	-0.011	-0.144	0.000
5	C	59	PRO	0	0.013	0.018	6.727	-0.204	-0.204	0.000	0.000	0.000	0.000
6	C	60	PHE	0	0.003	0.002	9.718	0.288	0.288	0.000	0.000	0.000	0.000
7	C	61	PRO	0	0.047	0.010	10.049	-0.064	-0.064	0.000	0.000	0.000	0.000
8	C	62	ALA	0	0.036	0.019	12.996	-0.046	-0.046	0.000	0.000	0.000	0.000
9	C	63	GLU	-1	-0.794	-0.910	13.033	-0.094	-0.094	0.000	0.000	0.000	0.000
10	C	64	VAL	0	-0.021	-0.001	12.343	-0.030	-0.030	0.000	0.000	0.000	0.000
11	C	65	SER	0	0.001	-0.009	15.419	-0.025	-0.025	0.000	0.000	0.000	0.000
12	C	66	ARG	1	0.880	0.956	18.624	-0.070	-0.070	0.000	0.000	0.000	0.000
13	C	67	SER	0	0.027	0.014	17.166	-0.037	-0.037	0.000	0.000	0.000	0.000
14	C	68	ILE	0	-0.026	0.003	17.696	-0.015	-0.015	0.000	0.000	0.000	0.000
15	C	69	MET	0	-0.075	-0.041	20.839	-0.010	-0.010	0.000	0.000	0.000	0.000
16	C	70	GLU	-1	-0.964	-0.990	22.875	0.013	0.013	0.000	0.000	0.000	0.000
17	C	71	LEU	0	-0.016	0.004	20.356	-0.005	-0.005	0.000	0.000	0.000	0.000
18	C	72	SER	0	-0.006	0.015	24.364	-0.006	-0.006	0.000	0.000	0.000	0.000
19	C	73	SER	0	0.005	0.005	26.218	-0.008	-0.008	0.000	0.000	0.000	0.000
20	C	74	VAL	0	0.009	0.000	29.053	-0.005	-0.005	0.000	0.000	0.000	0.000
21	C	75	GLY	0	0.041	0.017	28.595	0.012	0.012	0.000	0.000	0.000	0.000
22	C	76	THR	0	-0.059	-0.020	29.329	-0.010	-0.010	0.000	0.000	0.000	0.000
23	C	77	LEU	0	-0.005	-0.002	30.317	0.006	0.006	0.000	0.000	0.000	0.000
24	C	78	SER	0	-0.028	-0.017	30.587	-0.001	-0.001	0.000	0.000	0.000	0.000
25	C	79	THR	0	-0.033	-0.017	32.855	-0.005	-0.005	0.000	0.000	0.000	0.000
26	C	80	LEU	0	0.029	-0.005	36.042	0.005	0.005	0.000	0.000	0.000	0.000
27	C	81	THR	0	-0.048	-0.013	37.722	-0.007	-0.007	0.000	0.000	0.000	0.000
28	C	82	HIS	0	-0.016	-0.009	41.160	0.000	0.000	0.000	0.000	0.000	0.000
29	C	83	ASP	-1	-0.900	-0.946	44.537	0.069	0.069	0.000	0.000	0.000	0.000
30	C	84	GLY	0	0.031	0.006	41.001	0.003	0.003	0.000	0.000	0.000	0.000
31	C	85	TRP	0	-0.017	-0.002	38.582	0.004	0.004	0.000	0.000	0.000	0.000
32	C	86	PRO	0	-0.061	-0.017	34.550	-0.003	-0.003	0.000	0.000	0.000	0.000
33	C	87	LEU	0	0.014	-0.009	36.301	-0.002	-0.002	0.000	0.000	0.000	0.000
34	C	88	GLY	0	0.030	0.024	33.920	0.002	0.002	0.000	0.000	0.000	0.000
35	C	89	VAL	0	-0.058	-0.036	34.697	-0.005	-0.005	0.000	0.000	0.000	0.000
36	C	90	GLY	0	0.027	0.024	34.213	0.004	0.004	0.000	0.000	0.000	0.000
37	C	91	VAL	0	-0.024	-0.022	32.975	-0.007	-0.007	0.000	0.000	0.000	0.000
38	C	92	ARG	1	0.857	0.926	33.147	-0.041	-0.041	0.000	0.000	0.000	0.000
39	C	93	PHE	0	-0.032	-0.034	26.792	-0.004	-0.004	0.000	0.000	0.000	0.000
40	C	94	ALA	0	0.050	0.021	30.940	-0.001	-0.001	0.000	0.000	0.000	0.000
41	C	95	VAL	0	0.024	0.027	26.321	0.006	0.006	0.000	0.000	0.000	0.000
42	C	96	ASP	-1	-0.764	-0.866	29.709	0.022	0.022	0.000	0.000	0.000	0.000
43	C	97	LYS	1	0.957	0.962	28.391	0.023	0.023	0.000	0.000	0.000	0.000
44	C	98	ASP	-1	-0.903	-0.952	26.689	0.001	0.001	0.000	0.000	0.000	0.000
45	C	99	GLY	0	-0.012	-0.013	25.240	0.010	0.010	0.000	0.000	0.000	0.000
46	C	100	THR	0	-0.009	0.007	26.167	0.017	0.017	0.000	0.000	0.000	0.000
47	C	101	PRO	0	-0.027	0.004	27.947	-0.007	-0.007	0.000	0.000	0.000	0.000
48	C	102	VAL	0	0.006	-0.003	30.452	-0.002	-0.002	0.000	0.000	0.000	0.000
49	C	103	LEU	0	0.012	-0.017	32.323	0.002	0.002	0.000	0.000	0.000	0.000
50	C	104	CYS	0	-0.011	0.020	35.411	-0.004	-0.004	0.000	0.000	0.000	0.000
51	C	105	LEU	0	-0.038	-0.008	38.085	0.005	0.005	0.000	0.000	0.000	0.000
52	C	106	ASN	0	0.002	-0.011	39.945	-0.006	-0.006	0.000	0.000	0.000	0.000
53	C	107	ARG	1	0.983	0.993	40.183	-0.068	-0.068	0.000	0.000	0.000	0.000
54	C	108	SER	0	0.052	0.028	43.535	0.001	0.001	0.000	0.000	0.000	0.000
55	C	109	VAL	0	-0.051	-0.030	40.844	-0.001	-0.001	0.000	0.000	0.000	0.000
56	C	110	SER	0	0.023	0.019	40.711	0.002	0.002	0.000	0.000	0.000	0.000
57	C	111	PRO	0	0.015	0.006	42.355	-0.001	-0.001	0.000	0.000	0.000	0.000
58	C	112	ASP	-1	-0.849	-0.924	38.239	0.076	0.076	0.000	0.000	0.000	0.000
59	C	113	LYS	1	0.849	0.914	37.856	-0.054	-0.054	0.000	0.000	0.000	0.000
60	C	114	ARG	1	0.922	0.971	33.548	-0.086	-0.086	0.000	0.000	0.000	0.000
61	C	115	SER	0	-0.032	-0.013	32.519	0.002	0.002	0.000	0.000	0.000	0.000
62	C	116	ALA	0	0.035	0.013	27.822	0.006	0.006	0.000	0.000	0.000	0.000
63	C	117	LEU	0	-0.016	0.007	28.029	-0.008	-0.008	0.000	0.000	0.000	0.000
64	C	118	HIS	0	-0.031	-0.005	22.865	0.006	0.006	0.000	0.000	0.000	0.000
65	C	119	VAL	0	0.016	0.002	24.058	-0.018	-0.018	0.000	0.000	0.000	0.000
66	C	120	GLN	0	0.011	0.000	22.450	0.034	0.034	0.000	0.000	0.000	0.000
67	C	121	LEU	0	0.043	0.021	18.635	-0.025	-0.025	0.000	0.000	0.000	0.000
68	C	122	GLU	-1	-0.914	-0.957	20.174	0.190	0.190	0.000	0.000	0.000	0.000
69	C	123	GLN	0	0.015	0.003	15.334	0.030	0.030	0.000	0.000	0.000	0.000
70	C	124	CYS	0	-0.002	-0.007	19.614	0.010	0.010	0.000	0.000	0.000	0.000
71	C	125	GLY	0	0.020	0.013	21.472	-0.002	-0.002	0.000	0.000	0.000	0.000
72	C	126	LEU	0	-0.069	-0.020	19.047	0.010	0.010	0.000	0.000	0.000	0.000
73	C	127	ARG	1	0.855	0.939	11.217	-0.469	-0.469	0.000	0.000	0.000	0.000
74	C	128	THR	0	-0.017	0.009	18.544	-0.050	-0.050	0.000	0.000	0.000	0.000
75	C	129	PRO	0	-0.010	0.024	15.371	0.025	0.025	0.000	0.000	0.000	0.000
76	C	130	GLN	0	-0.025	-0.020	17.508	-0.071	-0.071	0.000	0.000	0.000	0.000
77	C	131	CYS	0	0.007	0.011	18.558	0.032	0.032	0.000	0.000	0.000	0.000
78	C	132	THR	0	-0.020	-0.016	20.733	-0.028	-0.028	0.000	0.000	0.000	0.000
79	C	133	ILE	0	0.003	0.011	23.099	0.006	0.006	0.000	0.000	0.000	0.000
80	C	134	GLN	0	0.026	0.002	25.208	-0.007	-0.007	0.000	0.000	0.000	0.000
81	C	135	GLY	0	0.037	0.022	27.111	-0.003	-0.003	0.000	0.000	0.000	0.000
82	C	136	SER	0	-0.011	-0.001	30.091	-0.001	-0.001	0.000	0.000	0.000	0.000
83	C	137	ILE	0	-0.045	-0.008	33.843	-0.004	-0.004	0.000	0.000	0.000	0.000
84	C	138	GLY	0	0.001	-0.015	35.811	-0.002	-0.002	0.000	0.000	0.000	0.000
85	C	139	ARG	1	0.938	0.974	38.731	-0.038	-0.038	0.000	0.000	0.000	0.000
86	C	140	PRO	0	0.004	0.006	40.058	0.000	0.000	0.000	0.000	0.000	0.000
87	C	141	GLY	0	0.001	0.001	41.186	-0.001	-0.001	0.000	0.000	0.000	0.000
88	C	142	ASP	-1	-0.921	-0.954	43.369	0.013	0.013	0.000	0.000	0.000	0.000
89	C	143	ASP	-1	-0.835	-0.929	44.785	0.015	0.015	0.000	0.000	0.000	0.000
90	C	144	THR	0	0.033	0.001	44.019	0.000	0.000	0.000	0.000	0.000	0.000
91	C	145	VAL	0	0.019	0.002	39.541	-0.001	-0.001	0.000	0.000	0.000	0.000
92	C	146	LEU	0	0.006	0.018	40.196	0.002	0.002	0.000	0.000	0.000	0.000
93	C	147	LYS	1	0.831	0.932	41.991	-0.013	-0.013	0.000	0.000	0.000	0.000
94	C	148	ARG	1	0.840	0.910	33.266	-0.017	-0.017	0.000	0.000	0.000	0.000
95	C	149	LEU	0	-0.009	-0.011	35.448	0.000	0.000	0.000	0.000	0.000	0.000
96	C	150	SER	0	0.030	-0.003	37.855	0.003	0.003	0.000	0.000	0.000	0.000
97	C	151	ALA	0	-0.056	-0.023	38.716	0.000	0.000	0.000	0.000	0.000	0.000
98	C	152	THR	0	-0.004	0.002	33.657	0.001	0.001	0.000	0.000	0.000	0.000
99	C	153	TRP	0	-0.005	0.006	35.076	0.003	0.003	0.000	0.000	0.000	0.000
100	C	154	ARG	1	0.886	0.949	36.716	-0.008	-0.008	0.000	0.000	0.000	0.000
101	C	155	GLU	-1	-0.983	-0.987	33.818	-0.006	-0.006	0.000	0.000	0.000	0.000
102	C	156	LYS	1	0.834	0.915	28.817	-0.058	-0.058	0.000	0.000	0.000	0.000
103	C	157	PHE	0	-0.018	-0.030	33.041	0.002	0.002	0.000	0.000	0.000	0.000
104	C	158	GLY	0	-0.004	0.021	36.514	0.000	0.000	0.000	0.000	0.000	0.000
105	C	159	GLU	-1	-0.906	-0.934	39.405	0.034	0.034	0.000	0.000	0.000	0.000
106	C	160	GLU	-1	-0.863	-0.944	41.517	0.011	0.011	0.000	0.000	0.000	0.000
107	C	161	VAL	0	-0.032	-0.024	40.895	0.002	0.002	0.000	0.000	0.000	0.000
108	C	162	LYS	1	0.869	0.911	44.059	-0.036	-0.036	0.000	0.000	0.000	0.000
109	C	163	GLU	-1	-0.741	-0.842	44.216	0.020	0.020	0.000	0.000	0.000	0.000
110	C	164	ASP	-1	-0.879	-0.916	44.586	0.034	0.034	0.000	0.000	0.000	0.000
111	C	165	SER	0	-0.100	-0.093	42.909	0.003	0.003	0.000	0.000	0.000	0.000
112	C	166	LEU	0	0.042	0.024	39.040	0.004	0.004	0.000	0.000	0.000	0.000
113	C	167	TYR	0	-0.079	-0.049	37.763	-0.002	-0.002	0.000	0.000	0.000	0.000
114	C	168	VAL	0	0.031	0.008	33.928	0.000	0.000	0.000	0.000	0.000	0.000
115	C	169	VAL	0	0.005	0.003	30.070	0.000	0.000	0.000	0.000	0.000	0.000
116	C	170	ALA	0	0.003	0.012	30.905	0.000	0.000	0.000	0.000	0.000	0.000
117	C	171	VAL	0	0.004	-0.010	25.056	0.007	0.007	0.000	0.000	0.000	0.000
118	C	172	ASP	-1	-0.876	-0.934	27.459	0.082	0.082	0.000	0.000	0.000	0.000
119	C	173	ARG	1	0.825	0.909	22.389	-0.179	-0.179	0.000	0.000	0.000	0.000
120	C	174	VAL	0	0.003	0.001	19.882	-0.006	-0.006	0.000	0.000	0.000	0.000
121	C	175	LEU	0	0.004	0.006	17.647	0.012	0.012	0.000	0.000	0.000	0.000
122	C	176	GLN	0	0.052	0.034	14.248	-0.088	-0.088	0.000	0.000	0.000	0.000
123	C	177	MET	0	0.004	-0.006	15.135	0.083	0.083	0.000	0.000	0.000	0.000
124	C	178	GLU	-1	-0.912	-0.973	9.043	1.820	1.820	0.000	0.000	0.000	0.000
125	C	179	ASP	-1	-0.858	-0.940	13.888	0.394	0.394	0.000	0.000	0.000	0.000
126	C	180	PHE	0	0.003	-0.008	16.873	-0.007	-0.007	0.000	0.000	0.000	0.000
127	C	181	MET	0	-0.061	-0.038	18.371	0.017	0.017	0.000	0.000	0.000	0.000
128	C	182	GLU	-1	-0.942	-0.942	13.392	0.871	0.871	0.000	0.000	0.000	0.000
129	C	183	ASP	-1	-0.926	-0.956	15.306	0.433	0.433	0.000	0.000	0.000	0.000
130	C	184	GLY	0	-0.034	-0.021	14.591	-0.055	-0.055	0.000	0.000	0.000	0.000
131	C	185	ILE	0	-0.026	-0.013	11.297	-0.016	-0.016	0.000	0.000	0.000	0.000
132	C	186	TRP	0	-0.020	-0.020	14.628	-0.053	-0.053	0.000	0.000	0.000	0.000
133	C	187	VAL	0	-0.009	0.000	15.659	0.008	0.008	0.000	0.000	0.000	0.000
134	C	188	ALA	0	0.027	0.007	18.028	-0.017	-0.017	0.000	0.000	0.000	0.000
135	C	189	SER	0	0.038	0.008	20.898	-0.002	-0.002	0.000	0.000	0.000	0.000
136	C	190	SER	0	0.010	-0.007	22.631	-0.005	-0.005	0.000	0.000	0.000	0.000
137	C	191	ASP	-1	-0.902	-0.944	18.035	0.034	0.034	0.000	0.000	0.000	0.000
138	C	192	TYR	0	-0.057	-0.054	19.834	-0.003	-0.003	0.000	0.000	0.000	0.000
139	C	193	LYS	1	0.913	0.967	20.810	-0.015	-0.015	0.000	0.000	0.000	0.000
140	C	194	ASN	0	-0.048	-0.037	21.621	-0.007	-0.007	0.000	0.000	0.000	0.000
141	C	195	ALA	0	-0.008	0.025	17.920	-0.024	-0.024	0.000	0.000	0.000	0.000
142	C	196	SER	0	-0.020	-0.019	18.503	-0.001	-0.001	0.000	0.000	0.000	0.000
143	C	197	PRO	0	-0.014	-0.008	18.075	0.011	0.011	0.000	0.000	0.000	0.000
144	C	198	ASP	-1	-0.737	-0.892	14.738	-0.143	-0.143	0.000	0.000	0.000	0.000
145	C	199	PRO	0	-0.038	-0.006	16.574	0.020	0.020	0.000	0.000	0.000	0.000
146	C	200	LEU	0	0.004	-0.002	16.023	-0.003	-0.003	0.000	0.000	0.000	0.000
147	C	201	ARG	1	0.882	0.930	19.172	0.029	0.029	0.000	0.000	0.000	0.000
148	C	202	ASP	-1	-0.881	-0.942	20.022	0.005	0.005	0.000	0.000	0.000	0.000
149	C	203	ILE	0	-0.024	-0.003	21.119	-0.001	-0.001	0.000	0.000	0.000	0.000
150	C	204	ALA	0	-0.037	-0.007	17.896	-0.010	-0.010	0.000	0.000	0.000	0.000
151	C	205	GLU	-1	-0.908	-0.963	19.642	0.050	0.050	0.000	0.000	0.000	0.000
152	C	206	ASP	-1	-0.872	-0.934	21.812	-0.016	-0.016	0.000	0.000	0.000	0.000
153	C	207	ILE	0	-0.032	-0.029	19.036	-0.008	-0.008	0.000	0.000	0.000	0.000
154	C	208	VAL	0	-0.011	-0.010	17.268	-0.015	-0.015	0.000	0.000	0.000	0.000
155	C	209	ASN	0	-0.008	-0.002	20.094	0.009	0.009	0.000	0.000	0.000	0.000
156	C	210	GLN	0	-0.072	-0.038	23.650	0.001	0.001	0.000	0.000	0.000	0.000
157	C	211	ILE	0	0.029	0.015	18.393	-0.002	-0.002	0.000	0.000	0.000	0.000
158	C	212	ASN	0	-0.033	-0.013	19.748	-0.009	-0.009	0.000	0.000	0.000	0.000
159	C	213	ALA	0	-0.052	-0.018	22.410	0.007	0.007	0.000	0.000	0.000	0.000
160	C	214	ASN	0	-0.054	-0.028	24.954	0.008	0.008	0.000	0.000	0.000	0.000
161	C	215	ASN	0	-0.040	-0.042	21.416	0.002	0.002	0.000	0.000	0.000	0.000
162	C	216	MET	0	0.025	0.014	21.067	-0.018	-0.018	0.000	0.000	0.000	0.000
163	C	217	GLU	-1	-0.929	-0.965	21.207	-0.089	-0.089	0.000	0.000	0.000	0.000
164	C	218	ASP	-1	-0.852	-0.916	19.282	-0.166	-0.166	0.000	0.000	0.000	0.000
165	C	219	ILE	0	0.014	0.004	15.909	-0.028	-0.028	0.000	0.000	0.000	0.000
166	C	220	PHE	0	-0.007	-0.007	16.263	-0.015	-0.015	0.000	0.000	0.000	0.000
167	C	221	ARG	1	0.868	0.951	17.600	0.143	0.143	0.000	0.000	0.000	0.000
168	C	222	PHE	0	-0.027	-0.014	13.079	-0.039	-0.039	0.000	0.000	0.000	0.000
169	C	223	CYS	0	-0.041	-0.023	12.972	-0.054	-0.054	0.000	0.000	0.000	0.000
170	C	224	ASN	0	0.002	0.021	13.743	0.037	0.037	0.000	0.000	0.000	0.000
171	C	225	VAL	0	-0.023	-0.018	14.396	-0.003	-0.003	0.000	0.000	0.000	0.000
172	C	226	TYR	0	-0.034	-0.033	10.002	-0.062	-0.062	0.000	0.000	0.000	0.000
173	C	227	VAL	0	-0.012	0.000	8.457	-0.255	-0.255	0.000	0.000	0.000	0.000
174	C	228	ASP	-1	-1.013	-0.992	9.286	0.078	0.078	0.000	0.000	0.000	0.000
175	C	229	LEU	0	0.019	0.005	11.264	0.112	0.112	0.000	0.000	0.000	0.000
176	C	230	ASP	-1	-0.809	-0.875	13.345	0.266	0.266	0.000	0.000	0.000	0.000
177	C	231	PHE	0	-0.055	-0.047	14.542	0.004	0.004	0.000	0.000	0.000	0.000
178	C	232	VAL	0	-0.007	0.001	18.242	-0.021	-0.021	0.000	0.000	0.000	0.000
179	C	233	VAL	0	0.003	0.006	16.438	0.022	0.022	0.000	0.000	0.000	0.000
180	C	234	SER	0	-0.063	-0.039	19.203	-0.013	-0.013	0.000	0.000	0.000	0.000
181	C	235	GLU	-1	-0.902	-0.963	20.372	0.064	0.064	0.000	0.000	0.000	0.000
182	C	236	THR	0	-0.045	-0.034	15.774	0.002	0.002	0.000	0.000	0.000	0.000
183	C	237	LYS	1	0.961	1.004	17.477	-0.080	-0.080	0.000	0.000	0.000	0.000
184	C	238	MET	0	-0.001	0.013	14.844	0.001	0.001	0.000	0.000	0.000	0.000
185	C	239	ILE	0	-0.046	-0.025	13.375	0.013	0.013	0.000	0.000	0.000	0.000
186	C	240	TRP	0	0.040	-0.008	13.633	0.010	0.010	0.000	0.000	0.000	0.000
187	C	241	MET	0	0.025	0.009	13.189	-0.043	-0.043	0.000	0.000	0.000	0.000
188	C	242	ASP	-1	-0.811	-0.870	10.783	-0.019	-0.019	0.000	0.000	0.000	0.000
189	C	243	ARG	1	0.875	0.918	11.859	0.242	0.242	0.000	0.000	0.000	0.000
190	C	244	LEU	0	-0.024	-0.009	7.805	-0.096	-0.096	0.000	0.000	0.000	0.000
191	C	245	GLY	0	0.018	0.015	9.012	-0.330	-0.330	0.000	0.000	0.000	0.000
192	C	246	PHE	0	-0.018	0.004	9.772	0.180	0.180	0.000	0.000	0.000	0.000
193	C	247	ASP	-1	-0.848	-0.931	9.030	0.391	0.391	0.000	0.000	0.000	0.000
194	C	248	LEU	0	-0.005	0.007	10.990	-0.010	-0.010	0.000	0.000	0.000	0.000
195	C	249	ARG	1	0.871	0.931	12.371	-0.260	-0.260	0.000	0.000	0.000	0.000
196	C	250	VAL	0	0.012	-0.006	12.902	-0.064	-0.064	0.000	0.000	0.000	0.000
197	C	251	TRP	0	0.062	0.021	15.755	0.059	0.059	0.000	0.000	0.000	0.000
198	C	252	SER	0	-0.031	-0.021	18.309	-0.032	-0.032	0.000	0.000	0.000	0.000
199	C	253	PRO	0	-0.011	-0.007	20.262	0.010	0.010	0.000	0.000	0.000	0.000
200	C	254	ARG	1	0.770	0.888	16.044	-0.262	-0.262	0.000	0.000	0.000	0.000
201	C	255	GLY	0	0.086	0.031	19.593	0.008	0.008	0.000	0.000	0.000	0.000
202	C	256	VAL	0	-0.007	0.006	17.086	-0.028	-0.028	0.000	0.000	0.000	0.000
203	C	257	TYR	0	-0.021	-0.013	12.421	0.048	0.048	0.000	0.000	0.000	0.000
204	C	258	ASP	-1	-0.808	-0.905	10.922	0.435	0.435	0.000	0.000	0.000	0.000
205	C	259	VAL	0	-0.029	-0.023	7.876	0.249	0.249	0.000	0.000	0.000	0.000
206	C	260	ARG	1	0.784	0.876	4.915	0.267	0.267	0.000	0.000	0.000	0.000
207	C	261	ILE	0	-0.005	-0.007	5.351	-1.060	-1.060	0.000	0.000	0.000	0.000
208	C	262	PRO	0	-0.048	-0.014	5.321	0.369	0.369	0.000	0.000	0.000	0.000
209	C	263	PHE	0	0.040	-0.004	7.838	0.164	0.164	0.000	0.000	0.000	0.000
210	C	264	PRO	0	-0.039	-0.018	10.103	-0.177	-0.177	0.000	0.000	0.000	0.000
211	C	265	MET	0	-0.031	-0.025	11.693	-0.046	-0.046	0.000	0.000	0.000	0.000
212	C	266	GLU	-1	-0.878	-0.929	12.493	-0.456	-0.456	0.000	0.000	0.000	0.000
213	C	267	VAL	0	-0.048	-0.020	13.417	0.063	0.063	0.000	0.000	0.000	0.000
214	C	268	THR	0	-0.041	-0.023	16.073	0.027	0.027	0.000	0.000	0.000	0.000
215	C	269	ASP	-1	-0.835	-0.936	19.103	-0.162	-0.162	0.000	0.000	0.000	0.000
216	C	270	GLU	-1	-0.844	-0.924	20.487	-0.114	-0.114	0.000	0.000	0.000	0.000
217	C	271	LYS	1	0.910	0.947	21.824	0.128	0.128	0.000	0.000	0.000	0.000
218	C	272	GLY	0	0.030	0.024	20.305	-0.011	-0.011	0.000	0.000	0.000	0.000
219	C	273	ALA	0	0.072	0.025	17.374	-0.041	-0.041	0.000	0.000	0.000	0.000
220	C	274	LYS	1	0.913	0.958	18.321	0.091	0.091	0.000	0.000	0.000	0.000
221	C	275	SER	0	-0.050	-0.010	20.924	-0.005	-0.005	0.000	0.000	0.000	0.000
222	C	276	SER	0	0.041	0.010	15.223	-0.019	-0.019	0.000	0.000	0.000	0.000
223	C	277	PHE	0	0.024	0.011	16.299	-0.039	-0.039	0.000	0.000	0.000	0.000
224	C	278	ASN	0	-0.005	-0.008	17.787	0.006	0.006	0.000	0.000	0.000	0.000
225	C	279	GLY	0	0.001	0.007	19.262	0.010	0.010	0.000	0.000	0.000	0.000
226	C	280	MET	0	-0.009	0.009	10.935	0.014	0.014	0.000	0.000	0.000	0.000
227	C	281	SER	0	0.047	0.024	16.530	0.008	0.008	0.000	0.000	0.000	0.000
228	C	282	GLN	0	-0.090	-0.037	19.128	0.025	0.025	0.000	0.000	0.000	0.000
229	C	283	LEU	0	0.023	0.008	15.689	0.019	0.019	0.000	0.000	0.000	0.000
230	C	284	ALA	0	0.026	0.007	16.529	0.014	0.014	0.000	0.000	0.000	0.000
231	C	285	TRP	0	0.013	-0.005	18.165	0.035	0.035	0.000	0.000	0.000	0.000
232	C	286	GLU	-1	-0.861	-0.936	21.895	-0.190	-0.190	0.000	0.000	0.000	0.000
233	C	287	VAL	0	-0.012	0.010	17.745	0.013	0.013	0.000	0.000	0.000	0.000
234	C	288	GLU	-1	-0.880	-0.936	20.773	-0.100	-0.100	0.000	0.000	0.000	0.000
235	C	289	LYS	1	0.797	0.894	22.057	0.125	0.125	0.000	0.000	0.000	0.000
236	C	290	SER	0	-0.021	-0.015	23.912	0.010	0.010	0.000	0.000	0.000	0.000
237	C	291	TYR	0	-0.073	-0.028	24.865	0.012	0.012	0.000	0.000	0.000	0.000
238	C	292	CYS	0	-0.030	-0.015	21.214	-0.004	-0.004	0.000	0.000	0.000	0.000
239	C	293	PRO	0	-0.030	-0.005	20.634	0.009	0.009	0.000	0.000	0.000	0.000
240	C	294	ALA	0	0.010	-0.007	15.767	-0.021	-0.021	0.000	0.000	0.000	0.000
241	C	295	ASP	-1	-0.960	-0.980	16.362	-0.429	-0.429	0.000	0.000	0.000	0.000
242	C	296	PHE	0	-0.022	0.012	11.408	-0.017	-0.017	0.000	0.000	0.000	0.000
243	C	297	ASN	0	-0.033	-0.029	8.828	0.171	0.171	0.000	0.000	0.000	0.000
244	C	298	LYS	1	0.909	0.967	8.968	0.116	0.116	0.000	0.000	0.000	0.000
245	C	299	VAL	0	-0.007	-0.010	3.662	-0.162	-0.029	0.000	-0.019	-0.114	0.000
246	C	300	LYS	1	0.975	0.976	5.041	0.116	0.116	0.000	0.000	0.000	0.000
247	C	301	LEU	0	-0.038	-0.004	2.460	-0.507	0.207	0.348	-0.273	-0.790	0.000
248	C	302	LEU	0	0.030	0.013	5.874	-0.394	-0.394	0.000	0.000	0.000	0.000
249	C	303	LYS	1	0.918	0.975	8.619	-0.779	-0.779	0.000	0.000	0.000	0.000
250	C	304	GLN	0	-0.025	-0.015	10.052	-0.220	-0.220	0.000	0.000	0.000	0.000
251	C	305	VAL	0	0.020	0.007	13.733	0.047	0.047	0.000	0.000	0.000	0.000
252	C	306	VAL	0	-0.001	0.005	16.303	-0.060	-0.060	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:55:SER)