FMO DATABASE

FMODB ID: 85KYY

Calculation Name: 3P14-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3P14

Chain ID: A

ChEMBL ID:

UniProt ID: Q9KCL9

Base Structure: X-ray

Registration Date: 2023-06-26

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	402
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7476149.345037
FMO2-HF: Nuclear repulsion	7314472.840795
FMO2-HF: Total energy	-161676.504242
FMO2-MP2: Total energy	-162155.25804

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(A:4:LYS)

Summations of interaction energy for fragment #1(A:4:LYS)

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.
-306.427	-297.585	27.73	-17.266	-19.308	-0.157

Interaction energy analysis for fragmet #1(A:4:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.871 / q_NPA : 0.924

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	A	6	GLN	0	0.002	-0.013	2.626	-2.114	0.476	2.121	-1.951	-2.760	0.018
4	A	7	PHE	0	-0.019	-0.002	2.229	-5.007	-3.521	5.923	-2.927	-4.483	-0.002
5	A	8	GLU	-1	-0.786	-0.912	2.254	-98.501	-95.976	3.577	-2.783	-3.318	-0.042
6	A	9	ARG	1	0.934	0.971	5.126	33.155	33.289	-0.001	-0.008	-0.125	0.000
7	A	10	ALA	0	0.033	0.020	7.321	2.578	2.578	0.000	0.000	0.000	0.000
8	A	11	LYS	1	0.818	0.906	4.469	55.635	55.709	-0.001	-0.001	-0.072	0.000
9	A	12	ILE	0	-0.020	-0.009	8.560	3.113	3.113	0.000	0.000	0.000	0.000
10	A	13	GLU	-1	-0.927	-0.965	11.139	-19.638	-19.638	0.000	0.000	0.000	0.000
11	A	14	TYR	0	0.045	0.010	11.010	1.358	1.358	0.000	0.000	0.000	0.000
12	A	15	GLY	0	0.066	0.039	12.478	1.566	1.566	0.000	0.000	0.000	0.000
13	A	16	GLN	0	-0.068	-0.029	13.799	1.569	1.569	0.000	0.000	0.000	0.000
14	A	17	TRP	0	-0.056	-0.022	16.812	1.764	1.764	0.000	0.000	0.000	0.000
15	A	18	GLY	0	-0.013	-0.017	17.140	1.050	1.050	0.000	0.000	0.000	0.000
16	A	19	ILE	0	-0.098	-0.033	13.459	0.313	0.313	0.000	0.000	0.000	0.000
17	A	20	ASP	-1	-0.785	-0.907	11.816	-26.296	-26.296	0.000	0.000	0.000	0.000
18	A	21	VAL	0	-0.004	-0.017	7.771	-0.198	-0.198	0.000	0.000	0.000	0.000
19	A	22	GLU	-1	-0.764	-0.861	5.811	-50.160	-50.160	0.000	0.000	0.000	0.000
20	A	23	GLU	-1	-0.940	-0.948	9.918	-17.133	-17.133	0.000	0.000	0.000	0.000
21	A	24	ALA	0	0.013	0.005	12.789	0.853	0.853	0.000	0.000	0.000	0.000
22	A	25	LEU	0	-0.052	-0.043	7.362	0.579	0.579	0.000	0.000	0.000	0.000
23	A	26	GLU	-1	-0.823	-0.889	11.768	-22.377	-22.377	0.000	0.000	0.000	0.000
24	A	27	ARG	1	0.878	0.932	13.899	16.291	16.291	0.000	0.000	0.000	0.000
25	A	28	LEU	0	-0.039	-0.036	13.278	0.964	0.964	0.000	0.000	0.000	0.000
26	A	29	LYS	1	0.797	0.894	12.988	22.737	22.737	0.000	0.000	0.000	0.000
27	A	30	GLN	0	-0.058	-0.027	15.537	0.398	0.398	0.000	0.000	0.000	0.000
28	A	31	VAL	0	-0.054	-0.021	19.008	0.904	0.904	0.000	0.000	0.000	0.000
29	A	32	PRO	0	-0.001	0.020	20.747	-0.302	-0.302	0.000	0.000	0.000	0.000
30	A	33	ILE	0	-0.039	-0.041	22.033	0.279	0.279	0.000	0.000	0.000	0.000
31	A	34	SER	0	-0.040	-0.065	24.769	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	35	ILE	0	-0.033	-0.020	23.840	0.114	0.114	0.000	0.000	0.000	0.000
33	A	36	HIS	0	0.030	0.025	28.423	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	37	CYS	0	-0.045	-0.016	31.518	-0.073	-0.073	0.000	0.000	0.000	0.000
35	A	38	TRP	0	0.026	0.003	33.340	-0.024	-0.024	0.000	0.000	0.000	0.000
36	A	39	GLN	0	0.000	0.006	30.279	0.107	0.107	0.000	0.000	0.000	0.000
37	A	40	GLY	0	-0.010	-0.015	32.850	-0.019	-0.019	0.000	0.000	0.000	0.000
38	A	41	ASP	-1	-0.762	-0.855	33.543	-8.339	-8.339	0.000	0.000	0.000	0.000
39	A	42	ASP	-1	-0.848	-0.888	36.461	-8.221	-8.221	0.000	0.000	0.000	0.000
40	A	43	VAL	0	-0.021	-0.017	38.004	0.205	0.205	0.000	0.000	0.000	0.000
41	A	44	GLY	0	-0.048	0.000	39.833	0.217	0.217	0.000	0.000	0.000	0.000
42	A	45	GLY	0	-0.012	-0.007	40.764	0.176	0.176	0.000	0.000	0.000	0.000
43	A	46	PHE	0	-0.015	-0.040	38.117	0.005	0.005	0.000	0.000	0.000	0.000
44	A	47	GLU	-1	-0.797	-0.853	44.059	-6.524	-6.524	0.000	0.000	0.000	0.000
45	A	48	LEU	0	-0.041	-0.018	47.395	0.130	0.130	0.000	0.000	0.000	0.000
46	A	61	GLY	0	-0.017	-0.008	42.478	0.107	0.107	0.000	0.000	0.000	0.000
47	A	62	ASP	-1	-0.959	-0.987	37.992	-7.849	-7.849	0.000	0.000	0.000	0.000
48	A	63	TYR	0	-0.052	-0.034	30.388	0.020	0.020	0.000	0.000	0.000	0.000
49	A	64	PRO	0	-0.002	0.004	35.051	0.075	0.075	0.000	0.000	0.000	0.000
50	A	65	GLY	0	0.027	0.007	34.902	-0.241	-0.241	0.000	0.000	0.000	0.000
51	A	66	LYS	1	0.870	0.943	34.673	7.554	7.554	0.000	0.000	0.000	0.000
52	A	67	ALA	0	-0.017	-0.001	34.660	0.169	0.169	0.000	0.000	0.000	0.000
53	A	68	THR	0	-0.002	-0.024	36.551	0.185	0.185	0.000	0.000	0.000	0.000
54	A	69	THR	0	-0.025	-0.002	38.905	0.158	0.158	0.000	0.000	0.000	0.000
55	A	70	PRO	0	0.056	0.022	37.664	-0.247	-0.247	0.000	0.000	0.000	0.000
56	A	71	GLU	-1	-0.858	-0.925	35.939	-8.384	-8.384	0.000	0.000	0.000	0.000
57	A	72	GLU	-1	-0.804	-0.893	34.422	-8.717	-8.717	0.000	0.000	0.000	0.000
58	A	73	LEU	0	0.001	0.000	33.230	-0.336	-0.336	0.000	0.000	0.000	0.000
59	A	74	ARG	1	0.771	0.860	31.833	8.469	8.469	0.000	0.000	0.000	0.000
60	A	75	MET	0	0.004	0.017	29.834	-0.429	-0.429	0.000	0.000	0.000	0.000
61	A	76	ASP	-1	-0.747	-0.830	28.488	-10.347	-10.347	0.000	0.000	0.000	0.000
62	A	77	LEU	0	-0.010	-0.006	27.532	-0.456	-0.456	0.000	0.000	0.000	0.000
63	A	78	GLU	-1	-0.833	-0.905	25.853	-11.496	-11.496	0.000	0.000	0.000	0.000
64	A	79	LYS	1	0.841	0.927	21.815	12.873	12.873	0.000	0.000	0.000	0.000
65	A	80	ALA	0	0.039	0.020	22.667	-0.730	-0.730	0.000	0.000	0.000	0.000
66	A	81	LEU	0	-0.004	-0.008	21.695	-0.737	-0.737	0.000	0.000	0.000	0.000
67	A	82	SER	0	-0.086	-0.041	19.793	-0.864	-0.864	0.000	0.000	0.000	0.000
68	A	83	LEU	0	-0.034	-0.025	17.662	-1.020	-1.020	0.000	0.000	0.000	0.000
69	A	84	ILE	0	-0.055	-0.023	17.411	-0.760	-0.760	0.000	0.000	0.000	0.000
70	A	85	PRO	0	-0.012	0.021	13.704	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	86	GLY	0	0.068	0.025	15.733	0.501	0.501	0.000	0.000	0.000	0.000
72	A	87	LYS	1	0.853	0.931	17.312	14.686	14.686	0.000	0.000	0.000	0.000
73	A	88	HIS	0	0.001	-0.004	19.117	0.780	0.780	0.000	0.000	0.000	0.000
74	A	89	ARG	1	0.820	0.866	23.747	11.001	11.001	0.000	0.000	0.000	0.000
75	A	90	VAL	0	0.000	0.014	27.495	-0.140	-0.140	0.000	0.000	0.000	0.000
76	A	91	ASN	0	0.026	0.024	30.292	0.456	0.456	0.000	0.000	0.000	0.000
77	A	92	LEU	0	0.009	-0.019	33.301	0.058	0.058	0.000	0.000	0.000	0.000
78	A	93	HIS	0	0.093	0.061	36.449	0.257	0.257	0.000	0.000	0.000	0.000
79	A	94	ALA	0	0.051	0.026	39.743	0.009	0.009	0.000	0.000	0.000	0.000
80	A	95	ILE	0	-0.018	-0.009	42.089	0.059	0.059	0.000	0.000	0.000	0.000
81	A	96	TYR	0	-0.039	-0.059	37.860	0.034	0.034	0.000	0.000	0.000	0.000
82	A	97	ALA	0	-0.016	0.007	40.881	-0.114	-0.114	0.000	0.000	0.000	0.000
83	A	98	GLU	-1	-0.761	-0.847	39.682	-8.089	-8.089	0.000	0.000	0.000	0.000
84	A	99	THR	0	-0.011	-0.031	43.930	0.011	0.011	0.000	0.000	0.000	0.000
85	A	100	ASP	-1	-0.875	-0.920	46.677	-6.425	-6.425	0.000	0.000	0.000	0.000
86	A	101	GLY	0	0.025	0.011	48.255	0.137	0.137	0.000	0.000	0.000	0.000
87	A	102	LYS	1	0.766	0.870	50.649	6.400	6.400	0.000	0.000	0.000	0.000
88	A	103	VAL	0	0.033	0.030	51.173	-0.122	-0.122	0.000	0.000	0.000	0.000
89	A	104	VAL	0	-0.058	-0.034	49.569	0.086	0.086	0.000	0.000	0.000	0.000
90	A	105	GLU	-1	-0.783	-0.900	51.229	-6.041	-6.041	0.000	0.000	0.000	0.000
91	A	106	ARG	1	0.740	0.817	48.182	6.641	6.641	0.000	0.000	0.000	0.000
92	A	107	ASP	-1	-0.869	-0.931	50.139	-6.009	-6.009	0.000	0.000	0.000	0.000
93	A	108	GLN	0	-0.111	-0.060	52.531	0.028	0.028	0.000	0.000	0.000	0.000
94	A	109	LEU	0	-0.061	-0.011	45.367	-0.033	-0.033	0.000	0.000	0.000	0.000
95	A	110	GLU	-1	-0.798	-0.909	47.706	-6.374	-6.374	0.000	0.000	0.000	0.000
96	A	111	PRO	0	0.036	-0.004	43.472	-0.096	-0.096	0.000	0.000	0.000	0.000
97	A	112	ARG	1	0.864	0.928	43.393	6.246	6.246	0.000	0.000	0.000	0.000
98	A	113	HIS	0	-0.001	0.011	44.369	-0.128	-0.128	0.000	0.000	0.000	0.000
99	A	114	PHE	0	0.066	0.027	39.312	-0.097	-0.097	0.000	0.000	0.000	0.000
100	A	115	GLU	-1	-0.854	-0.899	39.033	-7.823	-7.823	0.000	0.000	0.000	0.000
101	A	116	LYS	1	0.797	0.899	38.306	7.702	7.702	0.000	0.000	0.000	0.000
102	A	117	TRP	0	0.039	0.014	33.196	-0.390	-0.390	0.000	0.000	0.000	0.000
103	A	118	VAL	0	0.031	0.025	34.332	-0.349	-0.349	0.000	0.000	0.000	0.000
104	A	119	ARG	1	0.822	0.892	34.084	7.862	7.862	0.000	0.000	0.000	0.000
105	A	120	TRP	0	-0.123	-0.085	29.331	-0.176	-0.176	0.000	0.000	0.000	0.000
106	A	121	ALA	0	0.046	0.024	30.196	-0.378	-0.378	0.000	0.000	0.000	0.000
107	A	122	LYS	1	0.886	0.929	29.119	8.834	8.834	0.000	0.000	0.000	0.000
108	A	123	ARG	1	0.867	0.948	29.038	9.724	9.724	0.000	0.000	0.000	0.000
109	A	124	HIS	0	-0.042	-0.025	25.822	-0.416	-0.416	0.000	0.000	0.000	0.000
110	A	125	GLY	0	0.006	0.012	24.841	-0.677	-0.677	0.000	0.000	0.000	0.000
111	A	126	LEU	0	-0.056	-0.017	24.919	-0.435	-0.435	0.000	0.000	0.000	0.000
112	A	127	GLY	0	0.062	0.021	27.322	0.356	0.356	0.000	0.000	0.000	0.000
113	A	128	LEU	0	-0.042	-0.032	29.611	-0.078	-0.078	0.000	0.000	0.000	0.000
114	A	129	ASP	-1	-0.733	-0.809	31.435	-10.155	-10.155	0.000	0.000	0.000	0.000
115	A	130	PHE	0	0.011	0.002	34.387	0.085	0.085	0.000	0.000	0.000	0.000
116	A	131	ASN	0	0.005	-0.007	36.775	0.001	0.001	0.000	0.000	0.000	0.000
117	A	132	PRO	0	0.021	0.032	40.643	0.062	0.062	0.000	0.000	0.000	0.000
118	A	133	THR	0	-0.048	-0.054	43.084	-0.087	-0.087	0.000	0.000	0.000	0.000
119	A	134	LEU	0	-0.042	-0.008	45.275	0.199	0.199	0.000	0.000	0.000	0.000
120	A	135	PHE	0	0.060	0.018	42.061	0.157	0.157	0.000	0.000	0.000	0.000
121	A	136	SER	0	0.005	0.002	46.885	0.009	0.009	0.000	0.000	0.000	0.000
122	A	137	HIS	0	0.098	0.038	49.441	0.018	0.018	0.000	0.000	0.000	0.000
123	A	138	GLU	-1	-0.823	-0.896	52.205	-5.426	-5.426	0.000	0.000	0.000	0.000
124	A	139	LYS	1	0.878	0.950	55.152	5.711	5.711	0.000	0.000	0.000	0.000
125	A	140	ALA	0	0.034	0.028	51.999	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	141	LYS	1	0.804	0.906	53.908	5.350	5.350	0.000	0.000	0.000	0.000
127	A	142	ASP	-1	-0.897	-0.937	55.851	-5.433	-5.433	0.000	0.000	0.000	0.000
128	A	143	GLY	0	-0.011	0.004	53.203	0.008	0.008	0.000	0.000	0.000	0.000
129	A	144	LEU	0	-0.084	-0.051	54.056	-0.020	-0.020	0.000	0.000	0.000	0.000
130	A	145	THR	0	0.051	0.003	50.519	0.093	0.093	0.000	0.000	0.000	0.000
131	A	146	LEU	0	0.005	0.017	49.552	0.124	0.124	0.000	0.000	0.000	0.000
132	A	147	ALA	0	-0.019	-0.009	53.649	0.090	0.090	0.000	0.000	0.000	0.000
133	A	148	HIS	0	-0.017	-0.011	55.830	0.141	0.141	0.000	0.000	0.000	0.000
134	A	149	PRO	0	0.002	-0.003	58.334	0.039	0.039	0.000	0.000	0.000	0.000
135	A	150	ASP	-1	-0.862	-0.932	61.753	-5.068	-5.068	0.000	0.000	0.000	0.000
136	A	151	GLN	0	-0.021	-0.031	61.039	-0.053	-0.053	0.000	0.000	0.000	0.000
137	A	152	ALA	0	-0.010	-0.003	61.031	-0.065	-0.065	0.000	0.000	0.000	0.000
138	A	153	ILE	0	0.008	0.010	56.997	-0.076	-0.076	0.000	0.000	0.000	0.000
139	A	154	ARG	1	0.851	0.928	56.319	5.323	5.323	0.000	0.000	0.000	0.000
140	A	155	GLN	0	-0.063	-0.032	55.805	-0.059	-0.059	0.000	0.000	0.000	0.000
141	A	156	PHE	0	0.045	0.026	53.151	-0.063	-0.063	0.000	0.000	0.000	0.000
142	A	157	TRP	0	-0.004	-0.025	50.011	-0.179	-0.179	0.000	0.000	0.000	0.000
143	A	158	ILE	0	-0.001	0.004	51.439	-0.167	-0.167	0.000	0.000	0.000	0.000
144	A	159	ASP	-1	-0.836	-0.901	51.651	-5.972	-5.972	0.000	0.000	0.000	0.000
145	A	160	HIS	0	0.010	0.018	46.469	-0.215	-0.215	0.000	0.000	0.000	0.000
146	A	161	CYS	0	-0.042	-0.026	47.373	-0.209	-0.209	0.000	0.000	0.000	0.000
147	A	162	ILE	0	0.007	0.006	47.039	-0.165	-0.165	0.000	0.000	0.000	0.000
148	A	163	ALA	0	-0.044	-0.016	47.806	-0.121	-0.121	0.000	0.000	0.000	0.000
149	A	164	SER	0	0.006	-0.025	43.843	-0.158	-0.158	0.000	0.000	0.000	0.000
150	A	165	ARG	1	0.786	0.886	43.244	6.845	6.845	0.000	0.000	0.000	0.000
151	A	166	LYS	1	0.950	0.984	43.488	6.304	6.304	0.000	0.000	0.000	0.000
152	A	167	ILE	0	-0.031	-0.006	40.875	-0.100	-0.100	0.000	0.000	0.000	0.000
153	A	168	GLY	0	0.061	0.019	39.173	-0.180	-0.180	0.000	0.000	0.000	0.000
154	A	169	GLU	-1	-0.848	-0.924	38.956	-7.441	-7.441	0.000	0.000	0.000	0.000
155	A	170	TYR	0	-0.037	-0.027	40.093	-0.138	-0.138	0.000	0.000	0.000	0.000
156	A	171	PHE	0	0.044	-0.002	35.836	-0.107	-0.107	0.000	0.000	0.000	0.000
157	A	172	GLY	0	0.065	0.052	35.461	-0.235	-0.235	0.000	0.000	0.000	0.000
158	A	173	LYS	1	0.729	0.849	35.943	7.279	7.279	0.000	0.000	0.000	0.000
159	A	174	GLU	-1	-0.920	-0.951	36.229	-8.629	-8.629	0.000	0.000	0.000	0.000
160	A	175	LEU	0	-0.033	-0.016	31.512	-0.143	-0.143	0.000	0.000	0.000	0.000
161	A	176	GLU	-1	-1.005	-0.986	31.256	-10.061	-10.061	0.000	0.000	0.000	0.000
162	A	177	THR	0	-0.031	-0.011	29.598	-0.372	-0.372	0.000	0.000	0.000	0.000
163	A	178	PRO	0	0.002	0.017	31.842	0.172	0.172	0.000	0.000	0.000	0.000
164	A	179	CYS	0	-0.046	0.019	33.320	-0.310	-0.310	0.000	0.000	0.000	0.000
165	A	180	LEU	0	-0.015	-0.004	34.021	0.215	0.215	0.000	0.000	0.000	0.000
166	A	181	THR	0	-0.010	-0.033	36.285	-0.030	-0.030	0.000	0.000	0.000	0.000
167	A	182	ASN	0	-0.054	-0.044	37.948	0.219	0.219	0.000	0.000	0.000	0.000
168	A	183	ILE	0	-0.030	-0.031	40.034	0.152	0.152	0.000	0.000	0.000	0.000
169	A	184	TRP	0	0.044	0.023	41.568	0.025	0.025	0.000	0.000	0.000	0.000
170	A	185	ILE	0	-0.052	-0.038	43.617	0.096	0.096	0.000	0.000	0.000	0.000
171	A	186	PRO	0	-0.003	0.002	47.057	-0.026	-0.026	0.000	0.000	0.000	0.000
172	A	187	ASP	-1	-0.802	-0.896	48.233	-6.179	-6.179	0.000	0.000	0.000	0.000
173	A	188	GLY	0	0.038	-0.006	50.886	-0.093	-0.093	0.000	0.000	0.000	0.000
174	A	189	TYR	0	-0.040	-0.011	53.227	0.108	0.108	0.000	0.000	0.000	0.000
175	A	190	LYS	1	1.008	1.017	53.587	5.783	5.783	0.000	0.000	0.000	0.000
176	A	191	ASP	-1	-0.864	-0.903	54.847	-5.503	-5.503	0.000	0.000	0.000	0.000
177	A	192	THR	0	-0.045	-0.044	57.555	-0.061	-0.061	0.000	0.000	0.000	0.000
178	A	193	PRO	0	-0.020	0.007	57.181	0.088	0.088	0.000	0.000	0.000	0.000
179	A	194	SER	0	0.004	-0.015	60.081	0.008	0.008	0.000	0.000	0.000	0.000
180	A	195	ASP	-1	-0.806	-0.883	61.525	-5.229	-5.229	0.000	0.000	0.000	0.000
181	A	196	ARG	1	0.933	0.986	56.342	5.544	5.544	0.000	0.000	0.000	0.000
182	A	197	LEU	0	0.013	0.017	57.191	-0.104	-0.104	0.000	0.000	0.000	0.000
183	A	198	THR	0	-0.038	-0.063	58.515	-0.065	-0.065	0.000	0.000	0.000	0.000
184	A	199	PRO	0	0.016	0.013	56.343	-0.023	-0.023	0.000	0.000	0.000	0.000
185	A	200	ARG	1	0.905	0.943	51.739	6.137	6.137	0.000	0.000	0.000	0.000
186	A	201	LYS	1	0.903	0.957	55.125	5.161	5.161	0.000	0.000	0.000	0.000
187	A	202	ARG	1	0.934	0.972	57.293	5.367	5.367	0.000	0.000	0.000	0.000
188	A	203	LEU	0	-0.008	0.021	49.623	-0.028	-0.028	0.000	0.000	0.000	0.000
189	A	204	LYS	1	0.811	0.885	52.856	5.916	5.916	0.000	0.000	0.000	0.000
190	A	205	GLU	-1	-0.909	-0.965	53.797	-5.482	-5.482	0.000	0.000	0.000	0.000
191	A	206	SER	0	-0.004	-0.023	53.582	0.031	0.031	0.000	0.000	0.000	0.000
192	A	207	LEU	0	0.007	0.017	47.951	-0.046	-0.046	0.000	0.000	0.000	0.000
193	A	208	ASP	-1	-0.772	-0.866	51.135	-6.109	-6.109	0.000	0.000	0.000	0.000
194	A	209	GLN	0	-0.038	-0.015	53.184	0.001	0.001	0.000	0.000	0.000	0.000
195	A	210	ILE	0	-0.050	-0.021	48.335	-0.032	-0.032	0.000	0.000	0.000	0.000
196	A	211	PHE	0	-0.021	-0.043	45.420	-0.119	-0.119	0.000	0.000	0.000	0.000
197	A	212	ALA	0	-0.020	0.015	49.631	-0.015	-0.015	0.000	0.000	0.000	0.000
198	A	213	ALA	0	-0.035	-0.017	50.542	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	214	GLU	-1	-0.880	-0.938	47.972	-6.706	-6.706	0.000	0.000	0.000	0.000
200	A	215	ILE	0	-0.048	-0.030	42.835	0.036	0.036	0.000	0.000	0.000	0.000
201	A	216	ASN	0	0.006	0.009	41.153	-0.142	-0.142	0.000	0.000	0.000	0.000
202	A	217	GLU	-1	-0.831	-0.915	38.879	-8.090	-8.090	0.000	0.000	0.000	0.000
203	A	218	ALA	0	-0.067	-0.025	36.718	-0.277	-0.277	0.000	0.000	0.000	0.000
204	A	219	TYR	0	-0.075	-0.049	36.288	-0.068	-0.068	0.000	0.000	0.000	0.000
205	A	220	ASN	0	0.043	0.014	37.727	-0.248	-0.248	0.000	0.000	0.000	0.000
206	A	221	LEU	0	0.038	0.039	35.394	0.096	0.096	0.000	0.000	0.000	0.000
207	A	222	ASP	-1	-0.766	-0.855	39.187	-7.499	-7.499	0.000	0.000	0.000	0.000
208	A	223	ALA	0	0.014	0.008	38.378	-0.070	-0.070	0.000	0.000	0.000	0.000
209	A	224	VAL	0	-0.024	0.005	40.471	0.191	0.191	0.000	0.000	0.000	0.000
210	A	225	GLU	-1	-0.781	-0.879	38.726	-8.446	-8.446	0.000	0.000	0.000	0.000
211	A	226	SER	0	-0.035	-0.016	41.278	0.202	0.202	0.000	0.000	0.000	0.000
212	A	227	LYS	1	0.856	0.927	41.421	7.441	7.441	0.000	0.000	0.000	0.000
213	A	228	LEU	0	-0.044	-0.010	43.579	0.188	0.188	0.000	0.000	0.000	0.000
214	A	229	PHE	0	-0.008	-0.029	43.600	0.174	0.174	0.000	0.000	0.000	0.000
215	A	230	GLY	0	0.047	0.031	44.523	-0.224	-0.224	0.000	0.000	0.000	0.000
216	A	231	ILE	0	-0.005	0.005	45.144	0.168	0.168	0.000	0.000	0.000	0.000
217	A	232	GLY	0	-0.046	-0.018	47.829	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	233	SER	0	-0.080	-0.043	48.939	0.084	0.084	0.000	0.000	0.000	0.000
219	A	234	GLU	-1	-0.802	-0.921	49.260	-6.324	-6.324	0.000	0.000	0.000	0.000
220	A	235	SER	0	-0.048	-0.027	50.587	-0.040	-0.040	0.000	0.000	0.000	0.000
221	A	236	TYR	0	-0.087	-0.078	52.494	0.026	0.026	0.000	0.000	0.000	0.000
222	A	237	VAL	0	0.093	0.071	47.220	0.024	0.024	0.000	0.000	0.000	0.000
223	A	238	VAL	0	-0.054	-0.007	50.629	0.018	0.018	0.000	0.000	0.000	0.000
224	A	239	GLY	0	0.072	0.029	48.060	0.030	0.030	0.000	0.000	0.000	0.000
225	A	240	SER	0	-0.039	-0.036	46.647	-0.140	-0.140	0.000	0.000	0.000	0.000
226	A	241	HIS	0	0.121	0.048	41.243	-0.077	-0.077	0.000	0.000	0.000	0.000
227	A	242	GLU	-1	-0.866	-0.926	45.196	-6.801	-6.801	0.000	0.000	0.000	0.000
228	A	243	PHE	0	-0.051	-0.018	47.819	0.057	0.057	0.000	0.000	0.000	0.000
229	A	244	TYR	0	0.058	0.011	44.204	0.094	0.094	0.000	0.000	0.000	0.000
230	A	245	LEU	0	0.025	0.026	42.310	-0.051	-0.051	0.000	0.000	0.000	0.000
231	A	246	SER	0	-0.053	-0.033	44.900	0.016	0.016	0.000	0.000	0.000	0.000
232	A	247	TYR	0	-0.087	-0.060	47.105	0.001	0.001	0.000	0.000	0.000	0.000
233	A	248	ALA	0	0.021	-0.003	42.861	0.054	0.054	0.000	0.000	0.000	0.000
234	A	249	LEU	0	0.040	0.034	44.372	-0.014	-0.014	0.000	0.000	0.000	0.000
235	A	250	LYS	1	0.860	0.918	45.713	6.285	6.285	0.000	0.000	0.000	0.000
236	A	251	ASN	0	-0.114	-0.066	47.692	0.186	0.186	0.000	0.000	0.000	0.000
237	A	252	ASP	-1	-0.892	-0.927	43.121	-7.537	-7.537	0.000	0.000	0.000	0.000
238	A	253	LYS	1	0.816	0.922	42.610	7.137	7.137	0.000	0.000	0.000	0.000
239	A	254	LEU	0	0.056	0.021	36.028	-0.066	-0.066	0.000	0.000	0.000	0.000
240	A	255	CYS	0	-0.054	-0.022	38.946	0.229	0.229	0.000	0.000	0.000	0.000
241	A	256	LEU	0	0.003	-0.001	35.068	-0.256	-0.256	0.000	0.000	0.000	0.000
242	A	257	LEU	0	-0.059	-0.039	34.742	0.237	0.237	0.000	0.000	0.000	0.000
243	A	258	ASP	-1	-0.738	-0.857	34.631	-9.300	-9.300	0.000	0.000	0.000	0.000
244	A	259	THR	0	-0.023	-0.045	31.061	0.154	0.154	0.000	0.000	0.000	0.000
245	A	260	GLY	0	-0.016	-0.001	34.472	0.028	0.028	0.000	0.000	0.000	0.000
246	A	261	HIS	1	0.820	0.907	36.636	8.496	8.496	0.000	0.000	0.000	0.000
247	A	262	TYR	0	-0.024	-0.013	37.654	0.191	0.191	0.000	0.000	0.000	0.000
248	A	263	HIS	1	0.838	0.890	40.923	7.256	7.256	0.000	0.000	0.000	0.000
249	A	264	PRO	0	0.048	0.017	40.438	-0.197	-0.197	0.000	0.000	0.000	0.000
250	A	265	THR	0	-0.075	-0.044	38.242	0.162	0.162	0.000	0.000	0.000	0.000
251	A	266	GLU	-1	-0.763	-0.838	38.736	-7.698	-7.698	0.000	0.000	0.000	0.000
252	A	267	THR	0	-0.002	0.002	34.014	0.022	0.022	0.000	0.000	0.000	0.000
253	A	268	VAL	0	0.053	0.021	32.307	0.169	0.169	0.000	0.000	0.000	0.000
254	A	269	SER	0	-0.044	-0.054	30.548	0.147	0.147	0.000	0.000	0.000	0.000
255	A	270	ASN	0	-0.040	-0.012	32.130	-0.085	-0.085	0.000	0.000	0.000	0.000
256	A	271	LYS	1	0.811	0.897	35.192	8.332	8.332	0.000	0.000	0.000	0.000
257	A	272	ILE	0	0.028	0.009	29.788	0.155	0.155	0.000	0.000	0.000	0.000
258	A	273	SER	0	0.020	0.004	33.288	0.212	0.212	0.000	0.000	0.000	0.000
259	A	274	ALA	0	-0.026	-0.015	34.494	0.155	0.155	0.000	0.000	0.000	0.000
260	A	275	MET	0	-0.013	-0.015	36.611	0.179	0.179	0.000	0.000	0.000	0.000
261	A	276	LEU	0	0.001	0.014	31.268	0.114	0.114	0.000	0.000	0.000	0.000
262	A	277	LEU	0	-0.029	-0.013	35.834	-0.020	-0.020	0.000	0.000	0.000	0.000
263	A	278	PHE	0	-0.089	-0.051	38.593	0.239	0.239	0.000	0.000	0.000	0.000
264	A	279	HIS	0	0.011	0.026	38.126	0.099	0.099	0.000	0.000	0.000	0.000
265	A	280	ASP	-1	-0.865	-0.926	35.975	-9.259	-9.259	0.000	0.000	0.000	0.000
266	A	281	LYS	1	0.928	0.954	32.673	9.222	9.222	0.000	0.000	0.000	0.000
267	A	282	LEU	0	-0.018	-0.002	32.942	0.311	0.311	0.000	0.000	0.000	0.000
268	A	283	ALA	0	0.023	0.029	32.688	-0.349	-0.349	0.000	0.000	0.000	0.000
269	A	284	LEU	0	-0.023	-0.009	29.255	0.222	0.222	0.000	0.000	0.000	0.000
270	A	285	HIS	0	0.013	0.006	31.085	-0.402	-0.402	0.000	0.000	0.000	0.000
271	A	286	VAL	0	-0.027	-0.023	27.115	0.109	0.109	0.000	0.000	0.000	0.000
272	A	287	SER	0	0.031	0.010	30.318	-0.150	-0.150	0.000	0.000	0.000	0.000
273	A	288	ARG	1	0.886	0.930	28.353	10.342	10.342	0.000	0.000	0.000	0.000
274	A	289	PRO	0	0.032	0.049	31.631	0.196	0.196	0.000	0.000	0.000	0.000
275	A	290	VAL	0	-0.033	-0.035	33.779	-0.051	-0.051	0.000	0.000	0.000	0.000
276	A	291	ARG	1	0.884	0.920	36.329	7.950	7.950	0.000	0.000	0.000	0.000
277	A	292	TRP	0	-0.009	0.006	39.456	0.261	0.261	0.000	0.000	0.000	0.000
278	A	293	ASP	-1	-0.783	-0.885	38.301	-8.379	-8.379	0.000	0.000	0.000	0.000
279	A	294	SER	0	-0.050	-0.042	35.776	0.076	0.076	0.000	0.000	0.000	0.000
280	A	295	ASP	-1	-0.866	-0.897	34.394	-8.826	-8.826	0.000	0.000	0.000	0.000
281	A	296	HIS	0	0.024	0.018	31.405	-0.104	-0.104	0.000	0.000	0.000	0.000
282	A	297	VAL	0	0.001	0.004	26.079	-0.159	-0.159	0.000	0.000	0.000	0.000
283	A	298	VAL	0	0.016	0.034	25.033	0.012	0.012	0.000	0.000	0.000	0.000
284	A	299	THR	0	-0.047	-0.036	24.113	-0.314	-0.314	0.000	0.000	0.000	0.000
285	A	300	PHE	0	0.009	0.001	18.288	0.039	0.039	0.000	0.000	0.000	0.000
286	A	301	ASP	-1	-0.853	-0.924	22.387	-11.352	-11.352	0.000	0.000	0.000	0.000
287	A	302	ASP	-1	-0.819	-0.916	24.977	-11.787	-11.787	0.000	0.000	0.000	0.000
288	A	303	GLU	-1	-0.720	-0.834	26.902	-10.150	-10.150	0.000	0.000	0.000	0.000
289	A	304	LEU	0	0.000	0.012	23.387	-0.118	-0.118	0.000	0.000	0.000	0.000
290	A	305	ARG	1	0.835	0.905	21.093	12.788	12.788	0.000	0.000	0.000	0.000
291	A	306	GLU	-1	-0.830	-0.903	24.202	-11.678	-11.678	0.000	0.000	0.000	0.000
292	A	307	ILE	0	0.000	-0.009	26.759	0.136	0.136	0.000	0.000	0.000	0.000
293	A	308	ALA	0	-0.024	-0.008	21.965	-0.031	-0.031	0.000	0.000	0.000	0.000
294	A	309	LEU	0	-0.024	-0.023	22.614	-0.229	-0.229	0.000	0.000	0.000	0.000
295	A	310	GLU	-1	-0.821	-0.871	24.671	-10.435	-10.435	0.000	0.000	0.000	0.000
296	A	311	ILE	0	-0.011	-0.009	25.041	0.124	0.124	0.000	0.000	0.000	0.000
297	A	312	VAL	0	-0.026	-0.013	20.605	-0.041	-0.041	0.000	0.000	0.000	0.000
298	A	313	ARG	1	0.762	0.868	23.687	11.591	11.591	0.000	0.000	0.000	0.000
299	A	314	ASN	0	-0.073	-0.039	25.716	0.384	0.384	0.000	0.000	0.000	0.000
300	A	315	ASP	-1	-0.951	-0.962	25.944	-12.082	-12.082	0.000	0.000	0.000	0.000
301	A	316	ALA	0	0.008	-0.001	26.591	0.244	0.244	0.000	0.000	0.000	0.000
302	A	317	LEU	0	-0.017	-0.021	21.000	0.080	0.080	0.000	0.000	0.000	0.000
303	A	318	ASP	-1	-0.839	-0.904	25.109	-12.969	-12.969	0.000	0.000	0.000	0.000
304	A	319	ARG	1	0.786	0.888	27.533	10.089	10.089	0.000	0.000	0.000	0.000
305	A	320	VAL	0	-0.003	-0.008	28.178	0.416	0.416	0.000	0.000	0.000	0.000
306	A	321	LEU	0	-0.004	0.001	28.139	-0.417	-0.417	0.000	0.000	0.000	0.000
307	A	322	ILE	0	0.007	0.000	24.338	0.242	0.242	0.000	0.000	0.000	0.000
308	A	323	GLY	0	0.035	0.019	27.665	-0.250	-0.250	0.000	0.000	0.000	0.000
309	A	324	LEU	0	-0.097	-0.041	25.519	-0.064	-0.064	0.000	0.000	0.000	0.000
310	A	325	ASP	-1	-0.791	-0.899	29.810	-8.836	-8.836	0.000	0.000	0.000	0.000
311	A	326	PHE	0	0.025	-0.018	27.005	-0.211	-0.211	0.000	0.000	0.000	0.000
312	A	327	PHE	0	0.016	0.022	32.977	-0.105	-0.105	0.000	0.000	0.000	0.000
313	A	328	ASP	-1	-0.829	-0.897	31.622	-9.169	-9.169	0.000	0.000	0.000	0.000
314	A	329	ALA	0	0.038	0.027	33.048	-0.213	-0.213	0.000	0.000	0.000	0.000
315	A	330	SER	0	-0.053	-0.057	33.508	0.058	0.058	0.000	0.000	0.000	0.000
316	A	331	ILE	0	-0.044	-0.029	27.722	-0.097	-0.097	0.000	0.000	0.000	0.000
317	A	332	ASN	0	0.004	-0.002	27.435	-0.239	-0.239	0.000	0.000	0.000	0.000
318	A	333	ARG	1	0.823	0.860	28.297	8.525	8.525	0.000	0.000	0.000	0.000
319	A	334	ILE	0	0.018	0.020	24.732	-0.223	-0.223	0.000	0.000	0.000	0.000
320	A	335	ALA	0	0.001	-0.019	23.717	-0.560	-0.560	0.000	0.000	0.000	0.000
321	A	336	ALA	0	0.010	0.022	24.225	-0.418	-0.418	0.000	0.000	0.000	0.000
322	A	337	TRP	0	0.011	0.004	25.501	-0.324	-0.324	0.000	0.000	0.000	0.000
323	A	338	THR	0	-0.033	0.006	20.644	-0.726	-0.726	0.000	0.000	0.000	0.000
324	A	339	ILE	0	-0.028	-0.020	20.830	-0.718	-0.718	0.000	0.000	0.000	0.000
325	A	340	GLY	0	0.038	0.024	21.545	-0.410	-0.410	0.000	0.000	0.000	0.000
326	A	341	THR	0	0.031	-0.011	21.733	-0.070	-0.070	0.000	0.000	0.000	0.000
327	A	342	ARG	1	0.832	0.905	13.741	18.404	18.404	0.000	0.000	0.000	0.000
328	A	343	ASN	0	-0.087	-0.043	18.415	-1.428	-1.428	0.000	0.000	0.000	0.000
329	A	344	VAL	0	0.059	0.028	20.578	-0.218	-0.218	0.000	0.000	0.000	0.000
330	A	345	ILE	0	0.022	0.026	16.099	-0.286	-0.286	0.000	0.000	0.000	0.000
331	A	346	LYS	1	0.872	0.937	15.005	16.169	16.169	0.000	0.000	0.000	0.000
332	A	347	ALA	0	-0.031	-0.012	17.173	-0.414	-0.414	0.000	0.000	0.000	0.000
333	A	348	LEU	0	0.038	0.020	18.866	0.016	0.016	0.000	0.000	0.000	0.000
334	A	349	LEU	0	0.002	0.005	11.493	-0.335	-0.335	0.000	0.000	0.000	0.000
335	A	350	PHE	0	-0.007	-0.030	15.745	-0.177	-0.177	0.000	0.000	0.000	0.000
336	A	351	ALA	0	0.023	0.021	17.323	0.122	0.122	0.000	0.000	0.000	0.000
337	A	352	MET	0	-0.029	-0.005	16.050	-0.006	-0.006	0.000	0.000	0.000	0.000
338	A	353	LEU	0	-0.096	-0.036	12.231	-0.572	-0.572	0.000	0.000	0.000	0.000
339	A	354	ILE	0	0.050	0.028	16.126	0.234	0.234	0.000	0.000	0.000	0.000
340	A	355	PRO	0	-0.020	-0.002	19.658	0.002	0.002	0.000	0.000	0.000	0.000
341	A	356	HIS	0	-0.001	-0.019	21.210	1.387	1.387	0.000	0.000	0.000	0.000
342	A	357	LYS	1	0.895	0.946	20.176	15.521	15.521	0.000	0.000	0.000	0.000
343	A	358	GLN	0	0.080	0.035	21.522	0.382	0.382	0.000	0.000	0.000	0.000
344	A	359	LEU	0	-0.007	0.010	24.211	0.564	0.564	0.000	0.000	0.000	0.000
345	A	360	LYS	1	0.878	0.927	27.311	11.941	11.941	0.000	0.000	0.000	0.000
346	A	361	GLU	-1	-0.906	-0.933	29.348	-10.126	-10.126	0.000	0.000	0.000	0.000
347	A	362	TRP	0	0.011	-0.014	26.091	0.208	0.208	0.000	0.000	0.000	0.000
348	A	363	GLN	0	-0.016	0.007	31.980	0.270	0.270	0.000	0.000	0.000	0.000
349	A	364	GLU	-1	-0.918	-0.968	33.801	-8.644	-8.644	0.000	0.000	0.000	0.000
350	A	365	THR	0	-0.095	-0.050	34.270	0.308	0.308	0.000	0.000	0.000	0.000
351	A	366	GLY	0	-0.014	-0.002	36.655	0.220	0.220	0.000	0.000	0.000	0.000
352	A	367	ASP	-1	-0.835	-0.902	33.469	-9.421	-9.421	0.000	0.000	0.000	0.000
353	A	368	TYR	0	-0.040	-0.048	33.337	-0.279	-0.279	0.000	0.000	0.000	0.000
354	A	369	THR	0	0.007	0.005	33.120	-0.138	-0.138	0.000	0.000	0.000	0.000
355	A	370	ARG	1	0.868	0.938	29.403	9.942	9.942	0.000	0.000	0.000	0.000
356	A	371	ARG	1	0.945	0.960	28.834	9.097	9.097	0.000	0.000	0.000	0.000
357	A	372	LEU	0	-0.019	0.000	28.561	-0.315	-0.315	0.000	0.000	0.000	0.000
358	A	373	ALA	0	0.018	0.004	28.412	-0.271	-0.271	0.000	0.000	0.000	0.000
359	A	374	VAL	0	0.032	0.016	23.403	-0.358	-0.358	0.000	0.000	0.000	0.000
360	A	375	LEU	0	-0.024	-0.007	23.709	-0.600	-0.600	0.000	0.000	0.000	0.000
361	A	376	GLU	-1	-0.836	-0.911	23.878	-11.776	-11.776	0.000	0.000	0.000	0.000
362	A	377	GLU	-1	-0.922	-0.965	21.889	-13.163	-13.163	0.000	0.000	0.000	0.000
363	A	378	PHE	0	-0.024	-0.020	17.275	-0.785	-0.785	0.000	0.000	0.000	0.000
364	A	379	LYS	1	0.782	0.890	18.704	11.009	11.009	0.000	0.000	0.000	0.000
365	A	380	THR	0	-0.088	-0.041	17.618	-0.282	-0.282	0.000	0.000	0.000	0.000
366	A	381	TYR	0	0.016	0.029	15.077	-0.764	-0.764	0.000	0.000	0.000	0.000
367	A	382	PRO	0	0.033	0.034	9.823	-0.122	-0.122	0.000	0.000	0.000	0.000
368	A	383	LEU	0	0.012	-0.005	10.289	-2.499	-2.499	0.000	0.000	0.000	0.000
369	A	384	GLY	0	0.020	0.006	10.133	-1.503	-1.503	0.000	0.000	0.000	0.000
370	A	385	ALA	0	-0.011	-0.003	5.821	-1.304	-1.304	0.000	0.000	0.000	0.000
371	A	386	ILE	0	0.021	0.017	5.938	-6.604	-6.604	0.000	0.000	0.000	0.000
372	A	387	TRP	0	0.027	0.008	7.961	-1.843	-1.843	0.000	0.000	0.000	0.000
373	A	388	ASN	0	-0.008	-0.039	6.105	1.534	1.534	0.000	0.000	0.000	0.000
374	A	389	GLU	-1	-0.733	-0.836	1.771	-141.914	-140.308	16.112	-9.551	-8.168	-0.131
375	A	390	TYR	0	0.024	-0.002	5.579	0.975	0.975	0.000	0.000	0.000	0.000
376	A	391	CYS	0	-0.041	-0.026	8.537	2.511	2.511	0.000	0.000	0.000	0.000
377	A	392	GLU	-1	-0.916	-0.949	4.765	-42.829	-42.650	-0.001	-0.008	-0.171	0.000
378	A	393	ARG	1	0.699	0.817	3.708	60.886	61.134	0.000	-0.037	-0.211	0.000
379	A	394	MET	0	-0.042	-0.011	7.845	2.644	2.644	0.000	0.000	0.000	0.000
380	A	395	ASN	0	-0.109	-0.037	10.636	2.757	2.757	0.000	0.000	0.000	0.000
381	A	396	VAL	0	0.020	0.025	11.800	1.968	1.968	0.000	0.000	0.000	0.000
382	A	397	PRO	0	0.021	0.008	11.763	-1.682	-1.682	0.000	0.000	0.000	0.000
383	A	398	ILE	0	0.059	0.039	7.272	0.143	0.143	0.000	0.000	0.000	0.000
384	A	399	LYS	1	0.783	0.861	8.875	21.938	21.938	0.000	0.000	0.000	0.000
385	A	400	GLU	-1	-0.804	-0.903	12.274	-17.390	-17.390	0.000	0.000	0.000	0.000
386	A	401	GLU	-1	-0.868	-0.926	11.528	-20.779	-20.779	0.000	0.000	0.000	0.000
387	A	402	TRP	0	0.040	0.013	15.411	0.820	0.820	0.000	0.000	0.000	0.000
388	A	403	LEU	0	0.019	0.004	17.672	0.814	0.814	0.000	0.000	0.000	0.000
389	A	404	LYS	1	0.886	0.959	18.642	13.593	13.593	0.000	0.000	0.000	0.000
390	A	405	GLU	-1	-0.814	-0.892	18.927	-13.873	-13.873	0.000	0.000	0.000	0.000
391	A	406	ILE	0	-0.005	0.005	21.567	0.530	0.530	0.000	0.000	0.000	0.000
392	A	407	ALA	0	-0.025	-0.024	23.637	0.536	0.536	0.000	0.000	0.000	0.000
393	A	408	ILE	0	-0.029	-0.021	22.189	0.476	0.476	0.000	0.000	0.000	0.000
394	A	409	TYR	0	0.010	-0.023	25.659	0.326	0.326	0.000	0.000	0.000	0.000
395	A	410	GLU	-1	-0.805	-0.891	27.442	-9.639	-9.639	0.000	0.000	0.000	0.000
396	A	411	LYS	1	0.873	0.939	29.267	9.616	9.616	0.000	0.000	0.000	0.000
397	A	412	GLU	-1	-0.960	-1.000	28.413	-10.415	-10.415	0.000	0.000	0.000	0.000
398	A	413	VAL	0	-0.029	0.001	30.494	0.172	0.172	0.000	0.000	0.000	0.000
399	A	414	LEU	0	-0.019	-0.004	29.914	0.268	0.268	0.000	0.000	0.000	0.000
400	A	415	LEU	0	-0.042	-0.020	33.583	0.272	0.272	0.000	0.000	0.000	0.000
401	A	416	GLN	0	-0.080	-0.038	35.353	0.313	0.313	0.000	0.000	0.000	0.000
402	A	417	ARG	1	0.752	0.870	33.044	9.352	9.352	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:LYS)