FMO DATABASE

FMODB ID: Q1M5Y

Calculation Name: 2CKD-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2CKD

Chain ID: B

ChEMBL ID:

UniProt ID: Q9CCZ4

Base Structure: X-ray

Registration Date: 2023-03-13

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	298
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4343262.736531
FMO2-HF: Nuclear repulsion	4227527.963401
FMO2-HF: Total energy	-115734.773131
FMO2-MP2: Total energy	-116073.391719

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:13:SER)

Summations of interaction energy for fragment #1(B:13: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.
-6.012	-3.279	0.121	-1.036	-1.817	0.004

Interaction energy analysis for fragmet #1(B:13:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / q_NPA : -0.026

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	15	GLY	0	-0.007	0.011	3.839	0.868	1.982	-0.013	-0.489	-0.612	0.001
4	B	16	THR	0	0.094	0.025	5.771	0.325	0.325	0.000	0.000	0.000	0.000
5	B	17	THR	0	0.028	-0.002	7.456	0.154	0.154	0.000	0.000	0.000	0.000
6	B	18	ALA	0	-0.026	-0.018	8.139	0.100	0.100	0.000	0.000	0.000	0.000
7	B	19	VAL	0	0.010	0.007	7.547	0.101	0.101	0.000	0.000	0.000	0.000
8	B	20	MET	0	0.010	0.025	10.211	0.054	0.054	0.000	0.000	0.000	0.000
9	B	21	VAL	0	0.003	-0.004	13.032	0.044	0.044	0.000	0.000	0.000	0.000
10	B	22	ALA	0	-0.006	0.005	12.584	0.036	0.036	0.000	0.000	0.000	0.000
11	B	23	ALA	0	0.021	0.006	14.211	0.039	0.039	0.000	0.000	0.000	0.000
12	B	24	ALA	0	-0.005	0.010	15.890	0.025	0.025	0.000	0.000	0.000	0.000
13	B	25	ARG	1	0.906	0.950	13.786	0.340	0.340	0.000	0.000	0.000	0.000
14	B	26	ALA	0	-0.022	-0.023	17.152	0.021	0.021	0.000	0.000	0.000	0.000
15	B	27	ALA	0	-0.018	0.010	19.119	0.016	0.016	0.000	0.000	0.000	0.000
16	B	28	GLU	-1	-0.760	-0.879	21.573	-0.090	-0.090	0.000	0.000	0.000	0.000
17	B	29	THR	0	-0.066	-0.025	21.574	0.009	0.009	0.000	0.000	0.000	0.000
18	B	30	ASP	-1	-0.881	-0.943	23.605	-0.075	-0.075	0.000	0.000	0.000	0.000
19	B	31	ARG	1	0.822	0.937	25.417	0.093	0.093	0.000	0.000	0.000	0.000
20	B	32	PRO	0	0.013	-0.014	28.314	-0.001	-0.001	0.000	0.000	0.000	0.000
21	B	33	ASP	-1	-0.961	-0.990	31.589	-0.057	-0.057	0.000	0.000	0.000	0.000
22	B	34	ALA	0	-0.103	-0.024	26.722	-0.002	-0.002	0.000	0.000	0.000	0.000
23	B	35	LEU	0	0.000	-0.003	27.210	0.002	0.002	0.000	0.000	0.000	0.000
24	B	36	ILE	0	-0.040	-0.015	22.027	-0.003	-0.003	0.000	0.000	0.000	0.000
25	B	37	ARG	1	0.933	0.959	24.029	0.078	0.078	0.000	0.000	0.000	0.000
26	B	38	ASP	-1	-0.759	-0.891	17.491	-0.210	-0.210	0.000	0.000	0.000	0.000
27	B	39	PRO	0	-0.020	-0.013	19.589	-0.005	-0.005	0.000	0.000	0.000	0.000
28	B	40	TYR	0	0.014	-0.006	16.048	0.011	0.011	0.000	0.000	0.000	0.000
29	B	41	ALA	0	-0.008	0.017	14.758	-0.020	-0.020	0.000	0.000	0.000	0.000
30	B	42	LYS	1	1.001	0.988	14.148	0.072	0.072	0.000	0.000	0.000	0.000
31	B	43	LEU	0	0.013	0.010	13.199	0.000	0.000	0.000	0.000	0.000	0.000
32	B	44	LEU	0	-0.006	0.005	10.404	-0.002	-0.002	0.000	0.000	0.000	0.000
33	B	45	VAL	0	0.010	0.036	9.491	-0.029	-0.029	0.000	0.000	0.000	0.000
34	B	46	THR	0	-0.025	-0.006	10.453	0.048	0.048	0.000	0.000	0.000	0.000
35	B	47	ASN	0	-0.034	-0.025	9.233	0.044	0.044	0.000	0.000	0.000	0.000
36	B	48	THR	0	-0.002	0.010	5.338	-0.054	-0.054	0.000	0.000	0.000	0.000
37	B	49	GLY	0	-0.045	-0.010	6.961	0.216	0.216	0.000	0.000	0.000	0.000
38	B	50	ALA	0	-0.010	-0.028	7.406	-0.047	-0.047	0.000	0.000	0.000	0.000
39	B	51	GLY	0	0.037	0.012	9.488	-0.078	-0.078	0.000	0.000	0.000	0.000
40	B	52	ALA	0	0.023	0.014	12.254	-0.024	-0.024	0.000	0.000	0.000	0.000
41	B	53	LEU	0	0.029	0.030	13.643	-0.008	-0.008	0.000	0.000	0.000	0.000
42	B	54	TRP	0	0.021	-0.002	11.070	-0.028	-0.028	0.000	0.000	0.000	0.000
43	B	55	GLU	-1	-0.922	-0.977	15.691	-0.086	-0.086	0.000	0.000	0.000	0.000
44	B	56	ALA	0	0.000	0.001	17.776	0.001	0.001	0.000	0.000	0.000	0.000
45	B	57	MET	0	-0.028	-0.011	17.957	0.004	0.004	0.000	0.000	0.000	0.000
46	B	58	LEU	0	-0.009	-0.020	17.301	0.000	0.000	0.000	0.000	0.000	0.000
47	B	59	ASP	-1	-0.809	-0.867	20.968	-0.070	-0.070	0.000	0.000	0.000	0.000
48	B	60	PRO	0	0.019	-0.002	23.314	0.004	0.004	0.000	0.000	0.000	0.000
49	B	61	SER	0	-0.114	-0.070	26.859	0.006	0.006	0.000	0.000	0.000	0.000
50	B	62	MET	0	-0.052	-0.029	23.709	0.009	0.009	0.000	0.000	0.000	0.000
51	B	63	VAL	0	0.045	0.022	26.738	-0.001	-0.001	0.000	0.000	0.000	0.000
52	B	64	ALA	0	-0.015	-0.003	28.590	0.000	0.000	0.000	0.000	0.000	0.000
53	B	65	LYS	1	0.913	0.945	27.555	0.044	0.044	0.000	0.000	0.000	0.000
54	B	66	VAL	0	0.047	0.019	24.275	0.001	0.001	0.000	0.000	0.000	0.000
55	B	67	GLU	-1	-0.918	-0.966	27.092	-0.068	-0.068	0.000	0.000	0.000	0.000
56	B	68	ALA	0	-0.107	-0.042	30.333	0.001	0.001	0.000	0.000	0.000	0.000
57	B	69	ILE	0	-0.074	-0.015	25.238	0.002	0.002	0.000	0.000	0.000	0.000
58	B	70	ASP	-1	-0.824	-0.949	27.075	-0.079	-0.079	0.000	0.000	0.000	0.000
59	B	71	ALA	0	0.085	0.065	28.169	-0.005	-0.005	0.000	0.000	0.000	0.000
60	B	72	GLU	-1	-0.936	-0.972	28.319	-0.077	-0.077	0.000	0.000	0.000	0.000
61	B	73	ALA	0	-0.011	-0.004	24.179	-0.009	-0.009	0.000	0.000	0.000	0.000
62	B	74	ALA	0	0.007	0.004	24.774	-0.009	-0.009	0.000	0.000	0.000	0.000
63	B	75	ALA	0	0.043	0.024	26.600	-0.004	-0.004	0.000	0.000	0.000	0.000
64	B	76	MET	0	-0.025	-0.001	22.462	-0.005	-0.005	0.000	0.000	0.000	0.000
65	B	77	VAL	0	-0.046	-0.019	21.545	-0.012	-0.012	0.000	0.000	0.000	0.000
66	B	78	GLU	-1	-0.907	-0.932	22.905	-0.108	-0.108	0.000	0.000	0.000	0.000
67	B	79	HIS	0	0.086	0.045	24.770	-0.011	-0.011	0.000	0.000	0.000	0.000
68	B	80	MET	0	-0.008	0.000	17.890	-0.018	-0.018	0.000	0.000	0.000	0.000
69	B	81	ARG	1	0.900	0.959	21.560	0.096	0.096	0.000	0.000	0.000	0.000
70	B	82	SER	0	-0.027	-0.031	22.669	-0.002	-0.002	0.000	0.000	0.000	0.000
71	B	83	TYR	0	-0.006	-0.019	20.801	0.006	0.006	0.000	0.000	0.000	0.000
72	B	84	GLN	0	-0.010	-0.023	18.464	-0.018	-0.018	0.000	0.000	0.000	0.000
73	B	85	ALA	0	-0.007	0.011	21.467	-0.003	-0.003	0.000	0.000	0.000	0.000
74	B	86	VAL	0	0.014	-0.003	24.233	0.004	0.004	0.000	0.000	0.000	0.000
75	B	87	ARG	1	0.854	0.897	16.517	0.295	0.295	0.000	0.000	0.000	0.000
76	B	88	THR	0	-0.059	-0.014	20.738	-0.007	-0.007	0.000	0.000	0.000	0.000
77	B	89	ASN	0	0.026	-0.005	22.691	0.007	0.007	0.000	0.000	0.000	0.000
78	B	90	PHE	0	-0.016	0.000	26.166	0.008	0.008	0.000	0.000	0.000	0.000
79	B	91	PHE	0	0.019	-0.020	21.769	0.009	0.009	0.000	0.000	0.000	0.000
80	B	92	ASP	-1	-0.764	-0.843	22.999	-0.145	-0.145	0.000	0.000	0.000	0.000
81	B	93	THR	0	0.021	0.022	25.351	0.012	0.012	0.000	0.000	0.000	0.000
82	B	94	TYR	0	-0.077	-0.033	25.119	0.014	0.014	0.000	0.000	0.000	0.000
83	B	95	PHE	0	0.034	0.005	21.332	0.009	0.009	0.000	0.000	0.000	0.000
84	B	96	ASN	0	0.029	0.003	26.968	0.005	0.005	0.000	0.000	0.000	0.000
85	B	97	ASN	0	0.028	-0.001	29.744	0.011	0.011	0.000	0.000	0.000	0.000
86	B	98	ALA	0	-0.060	-0.026	28.936	0.006	0.006	0.000	0.000	0.000	0.000
87	B	99	VAL	0	-0.010	0.013	28.558	0.006	0.006	0.000	0.000	0.000	0.000
88	B	100	ILE	0	0.017	0.024	31.252	0.007	0.007	0.000	0.000	0.000	0.000
89	B	101	ASP	-1	-0.842	-0.883	34.464	-0.052	-0.052	0.000	0.000	0.000	0.000
90	B	102	GLY	0	-0.020	-0.034	34.622	0.002	0.002	0.000	0.000	0.000	0.000
91	B	103	ILE	0	-0.084	-0.038	29.041	0.004	0.004	0.000	0.000	0.000	0.000
92	B	104	ARG	1	0.856	0.912	29.615	0.045	0.045	0.000	0.000	0.000	0.000
93	B	105	GLN	0	0.050	0.035	25.774	0.005	0.005	0.000	0.000	0.000	0.000
94	B	106	PHE	0	-0.009	0.001	23.265	-0.002	-0.002	0.000	0.000	0.000	0.000
95	B	107	VAL	0	0.016	0.024	19.792	0.006	0.006	0.000	0.000	0.000	0.000
96	B	108	ILE	0	-0.023	-0.023	16.480	0.006	0.006	0.000	0.000	0.000	0.000
97	B	109	LEU	0	-0.040	-0.028	16.431	-0.010	-0.010	0.000	0.000	0.000	0.000
98	B	110	ALA	0	-0.001	0.008	12.794	-0.010	-0.010	0.000	0.000	0.000	0.000
99	B	111	SER	0	-0.016	-0.017	11.929	-0.041	-0.041	0.000	0.000	0.000	0.000
100	B	112	GLY	0	0.062	0.019	9.368	0.019	0.019	0.000	0.000	0.000	0.000
101	B	113	LEU	0	-0.077	-0.060	7.499	0.025	0.025	0.000	0.000	0.000	0.000
102	B	114	ASP	-1	-0.788	-0.868	11.127	-0.164	-0.164	0.000	0.000	0.000	0.000
103	B	115	SER	0	0.042	-0.013	14.414	0.005	0.005	0.000	0.000	0.000	0.000
104	B	116	ARG	1	0.810	0.892	16.518	0.242	0.242	0.000	0.000	0.000	0.000
105	B	117	ALA	0	-0.036	-0.026	17.664	0.020	0.020	0.000	0.000	0.000	0.000
106	B	118	TYR	0	-0.031	-0.036	14.625	0.023	0.023	0.000	0.000	0.000	0.000
107	B	119	ARG	1	0.791	0.898	19.269	0.176	0.176	0.000	0.000	0.000	0.000
108	B	120	LEU	0	-0.033	0.010	22.094	0.005	0.005	0.000	0.000	0.000	0.000
109	B	121	ASP	-1	-0.914	-0.949	24.615	-0.060	-0.060	0.000	0.000	0.000	0.000
110	B	122	TRP	0	-0.054	-0.031	22.386	0.002	0.002	0.000	0.000	0.000	0.000
111	B	123	PRO	0	-0.002	0.011	27.919	0.005	0.005	0.000	0.000	0.000	0.000
112	B	124	THR	0	0.028	0.017	29.856	-0.002	-0.002	0.000	0.000	0.000	0.000
113	B	125	GLY	0	-0.019	-0.013	29.923	0.000	0.000	0.000	0.000	0.000	0.000
114	B	126	THR	0	-0.066	-0.052	25.676	0.000	0.000	0.000	0.000	0.000	0.000
115	B	127	THR	0	-0.016	0.006	24.195	0.000	0.000	0.000	0.000	0.000	0.000
116	B	128	VAL	0	0.013	0.005	19.383	-0.006	-0.006	0.000	0.000	0.000	0.000
117	B	129	TYR	0	-0.009	-0.008	19.162	0.007	0.007	0.000	0.000	0.000	0.000
118	B	130	GLU	-1	-0.736	-0.828	13.518	-0.276	-0.276	0.000	0.000	0.000	0.000
119	B	131	ILE	0	0.023	0.015	14.514	0.031	0.031	0.000	0.000	0.000	0.000
120	B	132	ASP	-1	-0.804	-0.888	9.600	-0.936	-0.936	0.000	0.000	0.000	0.000
121	B	133	GLN	0	0.010	-0.010	5.977	0.383	0.383	0.000	0.000	0.000	0.000
122	B	134	PRO	0	0.011	-0.001	7.559	-0.076	-0.076	0.000	0.000	0.000	0.000
123	B	135	LYS	1	0.950	0.966	2.924	-6.341	-5.055	0.136	-0.494	-0.928	0.003
124	B	136	VAL	0	0.019	0.028	4.280	-0.669	-0.458	0.000	-0.047	-0.164	0.000
125	B	137	LEU	0	0.005	0.002	5.153	0.134	0.165	-0.001	0.000	-0.030	0.000
126	B	138	ALA	0	0.035	0.021	6.868	0.036	0.036	0.000	0.000	0.000	0.000
127	B	139	TYR	0	-0.039	-0.004	4.614	-0.092	-0.001	-0.001	-0.006	-0.083	0.000
128	B	140	LYS	1	0.821	0.932	6.617	0.487	0.487	0.000	0.000	0.000	0.000
129	B	141	SER	0	-0.052	-0.035	9.428	0.074	0.074	0.000	0.000	0.000	0.000
130	B	142	THR	0	-0.020	-0.029	9.527	0.032	0.032	0.000	0.000	0.000	0.000
131	B	143	THR	0	0.014	0.005	9.047	0.012	0.012	0.000	0.000	0.000	0.000
132	B	144	LEU	0	-0.050	-0.031	11.657	0.017	0.017	0.000	0.000	0.000	0.000
133	B	145	ALA	0	0.027	0.013	14.709	0.015	0.015	0.000	0.000	0.000	0.000
134	B	146	GLU	-1	-0.997	-0.987	13.258	0.090	0.090	0.000	0.000	0.000	0.000
135	B	147	HIS	0	-0.103	-0.048	14.353	0.001	0.001	0.000	0.000	0.000	0.000
136	B	148	GLY	0	-0.025	-0.009	17.882	-0.005	-0.005	0.000	0.000	0.000	0.000
137	B	149	VAL	0	-0.036	-0.001	17.802	-0.004	-0.004	0.000	0.000	0.000	0.000
138	B	150	THR	0	-0.016	-0.016	18.372	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	151	PRO	0	-0.018	-0.022	18.386	-0.009	-0.009	0.000	0.000	0.000	0.000
140	B	152	THR	0	0.024	0.020	20.663	0.009	0.009	0.000	0.000	0.000	0.000
141	B	153	ALA	0	-0.018	-0.016	22.754	0.002	0.002	0.000	0.000	0.000	0.000
142	B	154	ASP	-1	-0.872	-0.905	22.634	-0.020	-0.020	0.000	0.000	0.000	0.000
143	B	155	ARG	1	0.810	0.871	12.690	0.134	0.134	0.000	0.000	0.000	0.000
144	B	156	ARG	1	0.765	0.863	18.668	0.033	0.033	0.000	0.000	0.000	0.000
145	B	157	GLU	-1	-0.837	-0.914	12.639	-0.023	-0.023	0.000	0.000	0.000	0.000
146	B	158	VAL	0	-0.008	-0.020	14.953	0.034	0.034	0.000	0.000	0.000	0.000
147	B	159	PRO	0	-0.002	-0.003	11.975	-0.045	-0.045	0.000	0.000	0.000	0.000
148	B	160	ILE	0	-0.058	-0.034	12.769	0.079	0.079	0.000	0.000	0.000	0.000
149	B	161	ASP	-1	-0.795	-0.902	11.402	-0.350	-0.350	0.000	0.000	0.000	0.000
150	B	162	LEU	0	0.037	0.009	12.617	0.047	0.047	0.000	0.000	0.000	0.000
151	B	163	ARG	1	0.858	0.947	14.264	0.208	0.208	0.000	0.000	0.000	0.000
152	B	164	GLN	0	-0.051	-0.031	14.150	0.029	0.029	0.000	0.000	0.000	0.000
153	B	165	ASP	-1	-0.862	-0.946	17.427	-0.031	-0.031	0.000	0.000	0.000	0.000
154	B	166	TRP	0	0.023	0.012	17.630	0.016	0.016	0.000	0.000	0.000	0.000
155	B	167	PRO	0	0.042	0.026	19.355	0.007	0.007	0.000	0.000	0.000	0.000
156	B	168	PRO	0	-0.060	-0.034	22.378	0.005	0.005	0.000	0.000	0.000	0.000
157	B	169	ALA	0	0.007	0.002	18.385	0.010	0.010	0.000	0.000	0.000	0.000
158	B	170	LEU	0	-0.001	0.012	20.256	0.004	0.004	0.000	0.000	0.000	0.000
159	B	171	ARG	1	0.949	0.959	21.142	0.014	0.014	0.000	0.000	0.000	0.000
160	B	172	SER	0	-0.066	-0.029	22.190	0.007	0.007	0.000	0.000	0.000	0.000
161	B	173	ALA	0	0.017	0.032	19.934	0.009	0.009	0.000	0.000	0.000	0.000
162	B	174	GLY	0	-0.043	-0.041	22.035	-0.003	-0.003	0.000	0.000	0.000	0.000
163	B	175	PHE	0	0.012	0.040	23.749	-0.001	-0.001	0.000	0.000	0.000	0.000
164	B	176	ASP	-1	-0.759	-0.878	25.578	-0.018	-0.018	0.000	0.000	0.000	0.000
165	B	177	PRO	0	-0.077	-0.047	28.602	-0.004	-0.004	0.000	0.000	0.000	0.000
166	B	178	SER	0	-0.117	-0.062	30.281	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	179	ALA	0	-0.013	0.002	30.636	0.000	0.000	0.000	0.000	0.000	0.000
168	B	180	ARG	1	0.830	0.911	30.906	0.045	0.045	0.000	0.000	0.000	0.000
169	B	181	THR	0	0.054	0.021	25.563	0.002	0.002	0.000	0.000	0.000	0.000
170	B	182	ALA	0	-0.044	-0.009	26.617	0.001	0.001	0.000	0.000	0.000	0.000
171	B	183	TRP	0	0.008	-0.023	22.243	-0.009	-0.009	0.000	0.000	0.000	0.000
172	B	184	LEU	0	0.005	0.017	19.898	0.009	0.009	0.000	0.000	0.000	0.000
173	B	185	ALA	0	0.003	0.002	19.337	-0.012	-0.012	0.000	0.000	0.000	0.000
174	B	186	GLU	-1	-0.769	-0.867	17.482	-0.252	-0.252	0.000	0.000	0.000	0.000
175	B	187	GLY	0	-0.006	-0.002	16.265	-0.037	-0.037	0.000	0.000	0.000	0.000
176	B	188	LEU	0	0.014	-0.008	14.900	-0.063	-0.063	0.000	0.000	0.000	0.000
177	B	189	LEU	0	0.005	-0.012	16.792	-0.001	-0.001	0.000	0.000	0.000	0.000
178	B	190	MET	0	0.037	0.013	16.227	0.009	0.009	0.000	0.000	0.000	0.000
179	B	191	TYR	0	-0.040	0.004	13.163	-0.023	-0.023	0.000	0.000	0.000	0.000
180	B	192	LEU	0	-0.040	-0.018	16.017	0.000	0.000	0.000	0.000	0.000	0.000
181	B	193	PRO	0	0.027	0.024	18.559	0.015	0.015	0.000	0.000	0.000	0.000
182	B	194	ALA	0	0.083	0.048	21.595	-0.002	-0.002	0.000	0.000	0.000	0.000
183	B	195	THR	0	0.025	0.009	24.545	-0.002	-0.002	0.000	0.000	0.000	0.000
184	B	196	ALA	0	0.013	-0.004	20.374	0.007	0.007	0.000	0.000	0.000	0.000
185	B	197	GLN	0	0.027	0.034	22.101	-0.023	-0.023	0.000	0.000	0.000	0.000
186	B	198	ASP	-1	-0.914	-0.963	23.628	-0.087	-0.087	0.000	0.000	0.000	0.000
187	B	199	GLY	0	-0.027	-0.023	24.452	0.006	0.006	0.000	0.000	0.000	0.000
188	B	200	LEU	0	0.037	0.028	19.679	0.005	0.005	0.000	0.000	0.000	0.000
189	B	201	PHE	0	0.021	-0.010	23.129	0.005	0.005	0.000	0.000	0.000	0.000
190	B	202	THR	0	-0.056	-0.026	26.298	0.010	0.010	0.000	0.000	0.000	0.000
191	B	203	GLU	-1	-0.934	-0.972	22.819	-0.072	-0.072	0.000	0.000	0.000	0.000
192	B	204	ILE	0	0.011	0.018	22.801	0.006	0.006	0.000	0.000	0.000	0.000
193	B	205	GLY	0	-0.065	-0.028	26.447	0.006	0.006	0.000	0.000	0.000	0.000
194	B	206	GLY	0	-0.036	-0.011	29.552	0.006	0.006	0.000	0.000	0.000	0.000
195	B	207	LEU	0	-0.044	-0.013	24.753	0.007	0.007	0.000	0.000	0.000	0.000
196	B	208	SER	0	-0.015	-0.025	28.575	-0.003	-0.003	0.000	0.000	0.000	0.000
197	B	209	ALA	0	0.052	0.045	30.536	0.003	0.003	0.000	0.000	0.000	0.000
198	B	210	VAL	0	0.029	0.007	33.534	-0.005	-0.005	0.000	0.000	0.000	0.000
199	B	211	GLY	0	-0.027	-0.011	35.475	0.002	0.002	0.000	0.000	0.000	0.000
200	B	212	SER	0	-0.068	-0.052	29.834	-0.003	-0.003	0.000	0.000	0.000	0.000
201	B	213	ARG	1	0.823	0.879	29.497	0.070	0.070	0.000	0.000	0.000	0.000
202	B	214	ILE	0	0.011	0.017	24.793	-0.003	-0.003	0.000	0.000	0.000	0.000
203	B	215	ALA	0	-0.006	0.000	25.181	0.007	0.007	0.000	0.000	0.000	0.000
204	B	216	VAL	0	0.010	-0.008	23.055	-0.012	-0.012	0.000	0.000	0.000	0.000
205	B	217	GLU	-1	-0.759	-0.846	19.709	-0.245	-0.245	0.000	0.000	0.000	0.000
206	B	218	THR	0	-0.033	-0.028	22.363	-0.013	-0.013	0.000	0.000	0.000	0.000
207	B	219	SER	0	-0.042	-0.024	21.731	-0.010	-0.010	0.000	0.000	0.000	0.000
208	B	220	PRO	0	0.024	0.030	22.351	0.010	0.010	0.000	0.000	0.000	0.000
209	B	221	LEU	0	0.050	0.036	24.548	-0.009	-0.009	0.000	0.000	0.000	0.000
210	B	222	HIS	0	-0.005	0.001	26.360	0.001	0.001	0.000	0.000	0.000	0.000
211	B	223	GLY	0	-0.018	-0.019	22.770	-0.001	-0.001	0.000	0.000	0.000	0.000
212	B	224	ASP	-1	-0.967	-1.010	20.704	-0.188	-0.188	0.000	0.000	0.000	0.000
213	B	225	GLU	-1	-0.839	-0.936	21.285	-0.116	-0.116	0.000	0.000	0.000	0.000
214	B	226	TRP	0	-0.007	0.003	20.977	0.001	0.001	0.000	0.000	0.000	0.000
215	B	227	ARG	1	0.822	0.884	13.026	0.374	0.374	0.000	0.000	0.000	0.000
216	B	228	GLU	-1	-0.856	-0.932	18.996	-0.141	-0.141	0.000	0.000	0.000	0.000
217	B	229	GLN	0	-0.002	0.006	20.421	0.007	0.007	0.000	0.000	0.000	0.000
218	B	230	MET	0	-0.044	-0.022	17.738	-0.001	-0.001	0.000	0.000	0.000	0.000
219	B	231	GLN	0	0.008	0.007	15.626	-0.017	-0.017	0.000	0.000	0.000	0.000
220	B	232	LEU	0	0.003	0.023	18.217	0.014	0.014	0.000	0.000	0.000	0.000
221	B	233	ARG	1	0.874	0.933	21.632	0.098	0.098	0.000	0.000	0.000	0.000
222	B	234	PHE	0	0.033	-0.020	16.799	0.007	0.007	0.000	0.000	0.000	0.000
223	B	235	ARG	1	0.959	0.969	17.644	0.134	0.134	0.000	0.000	0.000	0.000
224	B	236	ARG	1	0.949	0.989	19.364	0.087	0.087	0.000	0.000	0.000	0.000
225	B	237	VAL	0	0.022	0.012	21.018	0.009	0.009	0.000	0.000	0.000	0.000
226	B	238	SER	0	0.038	0.011	17.609	0.004	0.004	0.000	0.000	0.000	0.000
227	B	239	ASP	-1	-0.934	-0.958	19.637	-0.074	-0.074	0.000	0.000	0.000	0.000
228	B	240	ALA	0	-0.026	-0.007	21.646	0.008	0.008	0.000	0.000	0.000	0.000
229	B	241	LEU	0	-0.131	-0.072	21.327	0.006	0.006	0.000	0.000	0.000	0.000
230	B	242	GLY	0	0.004	0.005	22.053	0.003	0.003	0.000	0.000	0.000	0.000
231	B	243	PHE	0	-0.040	-0.028	16.146	0.005	0.005	0.000	0.000	0.000	0.000
232	B	244	GLU	-1	-0.984	-0.990	17.090	-0.046	-0.046	0.000	0.000	0.000	0.000
233	B	245	GLN	0	-0.076	-0.046	10.117	0.016	0.016	0.000	0.000	0.000	0.000
234	B	246	ALA	0	0.017	0.008	13.065	0.001	0.001	0.000	0.000	0.000	0.000
235	B	247	VAL	0	0.014	0.012	11.481	-0.019	-0.019	0.000	0.000	0.000	0.000
236	B	248	ASP	-1	-0.944	-0.970	9.604	-0.285	-0.285	0.000	0.000	0.000	0.000
237	B	249	VAL	0	-0.063	-0.028	9.857	-0.107	-0.107	0.000	0.000	0.000	0.000
238	B	250	GLN	0	0.030	0.027	8.347	0.032	0.032	0.000	0.000	0.000	0.000
239	B	251	GLU	-1	-0.860	-0.907	11.588	-0.197	-0.197	0.000	0.000	0.000	0.000
240	B	252	LEU	0	0.027	-0.005	15.202	-0.028	-0.028	0.000	0.000	0.000	0.000
241	B	253	ILE	0	-0.027	0.020	14.213	0.003	0.003	0.000	0.000	0.000	0.000
242	B	254	TYR	0	-0.100	-0.061	16.639	0.024	0.024	0.000	0.000	0.000	0.000
243	B	255	HIS	0	0.068	0.038	20.860	-0.001	-0.001	0.000	0.000	0.000	0.000
244	B	256	ASP	-1	-0.913	-0.974	24.019	-0.089	-0.089	0.000	0.000	0.000	0.000
245	B	257	GLU	-1	-0.959	-0.987	26.841	-0.082	-0.082	0.000	0.000	0.000	0.000
246	B	258	ASN	0	0.024	0.010	29.864	0.007	0.007	0.000	0.000	0.000	0.000
247	B	259	ARG	1	0.792	0.905	21.458	0.171	0.171	0.000	0.000	0.000	0.000
248	B	260	ALA	0	-0.052	-0.011	28.535	0.004	0.004	0.000	0.000	0.000	0.000
249	B	261	VAL	0	0.095	0.040	28.842	-0.010	-0.010	0.000	0.000	0.000	0.000
250	B	262	VAL	0	0.029	0.001	26.192	0.006	0.006	0.000	0.000	0.000	0.000
251	B	263	ALA	0	0.041	0.014	29.549	0.004	0.004	0.000	0.000	0.000	0.000
252	B	264	ASP	-1	-0.886	-0.947	32.645	-0.065	-0.065	0.000	0.000	0.000	0.000
253	B	265	TRP	0	0.025	0.012	30.169	0.006	0.006	0.000	0.000	0.000	0.000
254	B	266	LEU	0	0.012	0.009	28.745	0.007	0.007	0.000	0.000	0.000	0.000
255	B	267	ASN	0	0.044	0.008	32.543	0.007	0.007	0.000	0.000	0.000	0.000
256	B	268	ARG	1	0.863	0.955	35.572	0.062	0.062	0.000	0.000	0.000	0.000
257	B	269	HIS	1	0.841	0.917	33.460	0.065	0.065	0.000	0.000	0.000	0.000
258	B	270	GLY	0	0.007	0.032	34.202	-0.002	-0.002	0.000	0.000	0.000	0.000
259	B	271	TRP	0	0.016	-0.021	29.269	0.001	0.001	0.000	0.000	0.000	0.000
260	B	272	ARG	1	0.942	0.980	35.359	0.054	0.054	0.000	0.000	0.000	0.000
261	B	273	ALA	0	-0.019	-0.023	32.604	-0.003	-0.003	0.000	0.000	0.000	0.000
262	B	274	THR	0	-0.040	-0.020	33.443	0.006	0.006	0.000	0.000	0.000	0.000
263	B	275	ALA	0	0.033	0.010	31.759	-0.006	-0.006	0.000	0.000	0.000	0.000
264	B	276	GLN	0	-0.027	-0.005	31.267	0.009	0.009	0.000	0.000	0.000	0.000
265	B	277	SER	0	0.044	0.036	30.427	-0.010	-0.010	0.000	0.000	0.000	0.000
266	B	278	ALA	0	0.061	0.028	26.768	0.003	0.003	0.000	0.000	0.000	0.000
267	B	279	PRO	0	0.065	0.018	28.801	0.003	0.003	0.000	0.000	0.000	0.000
268	B	280	ASP	-1	-0.859	-0.936	31.227	-0.072	-0.072	0.000	0.000	0.000	0.000
269	B	281	GLU	-1	-0.818	-0.899	29.410	-0.090	-0.090	0.000	0.000	0.000	0.000
270	B	282	MET	0	-0.059	-0.023	27.471	-0.001	-0.001	0.000	0.000	0.000	0.000
271	B	283	ARG	1	0.900	0.951	31.042	0.081	0.081	0.000	0.000	0.000	0.000
272	B	284	ARG	1	0.783	0.894	32.574	0.086	0.086	0.000	0.000	0.000	0.000
273	B	285	VAL	0	-0.093	-0.047	30.696	0.004	0.004	0.000	0.000	0.000	0.000
274	B	286	GLY	0	0.003	0.007	34.049	0.001	0.001	0.000	0.000	0.000	0.000
275	B	287	ARG	1	0.754	0.838	26.940	0.101	0.101	0.000	0.000	0.000	0.000
276	B	288	TRP	0	-0.018	0.001	29.154	-0.007	-0.007	0.000	0.000	0.000	0.000
277	B	289	GLY	0	0.040	0.019	31.607	0.006	0.006	0.000	0.000	0.000	0.000
278	B	290	ASP	-1	-0.975	-0.992	32.066	-0.073	-0.073	0.000	0.000	0.000	0.000
279	B	291	GLY	0	0.016	0.008	33.812	0.003	0.003	0.000	0.000	0.000	0.000
280	B	292	VAL	0	-0.040	-0.009	27.158	0.000	0.000	0.000	0.000	0.000	0.000
281	B	293	PRO	0	-0.002	-0.008	27.355	0.003	0.003	0.000	0.000	0.000	0.000
282	B	294	MET	0	0.035	0.008	26.368	-0.010	-0.010	0.000	0.000	0.000	0.000
283	B	295	ALA	0	-0.023	-0.002	30.198	-0.002	-0.002	0.000	0.000	0.000	0.000
284	B	296	ASP	-1	-0.945	-0.969	31.891	-0.075	-0.075	0.000	0.000	0.000	0.000
285	B	297	ASP	-1	-0.858	-0.927	30.098	-0.095	-0.095	0.000	0.000	0.000	0.000
286	B	298	LYS	1	0.893	0.920	30.973	0.071	0.071	0.000	0.000	0.000	0.000
287	B	299	ASP	-1	-0.855	-0.930	29.784	-0.101	-0.101	0.000	0.000	0.000	0.000
288	B	300	ALA	0	-0.039	0.006	26.733	-0.010	-0.010	0.000	0.000	0.000	0.000
289	B	301	PHE	0	-0.046	-0.038	25.526	-0.014	-0.014	0.000	0.000	0.000	0.000
290	B	302	ALA	0	-0.005	0.011	23.440	0.003	0.003	0.000	0.000	0.000	0.000
291	B	303	GLU	-1	-0.946	-0.982	25.526	-0.087	-0.087	0.000	0.000	0.000	0.000
292	B	304	PHE	0	-0.010	0.003	24.155	-0.013	-0.013	0.000	0.000	0.000	0.000
293	B	305	VAL	0	0.000	-0.010	27.144	0.013	0.013	0.000	0.000	0.000	0.000
294	B	306	THR	0	-0.025	-0.002	28.045	-0.006	-0.006	0.000	0.000	0.000	0.000
295	B	307	ALA	0	0.015	0.002	30.550	0.007	0.007	0.000	0.000	0.000	0.000
296	B	308	HIS	0	-0.044	-0.016	31.554	0.001	0.001	0.000	0.000	0.000	0.000
297	B	309	ARG	1	0.901	0.976	32.632	0.056	0.056	0.000	0.000	0.000	0.000
298	B	310	LEU	0	-0.004	-0.003	34.543	0.005	0.005	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(B:13:SER)