FMO DATABASE

FMODB ID: G6731

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

Total energy (hartree)

FMO2-HF: Electronic energy	-7471371.781213
FMO2-HF: Nuclear repulsion	7309699.11156
FMO2-HF: Total energy	-161672.669653
FMO2-MP2: Total energy	-162151.58497

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.
-244.372	-231.88	8.236	-9.612	-11.115	-0.038

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 : 0.988 / q_NPA : 0.985

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	-0.009	-0.012	2.606	-2.298	-0.170	2.759	-2.039	-2.848	0.020
4	A	7	PHE	0	-0.003	0.005	2.117	-4.831	-3.722	4.498	-2.433	-3.174	0.005
5	A	8	GLU	-1	-0.865	-0.943	3.741	-58.083	-57.488	0.012	-0.149	-0.457	-0.001
6	A	9	ARG	1	0.937	0.966	5.878	25.953	25.953	0.000	0.000	0.000	0.000
7	A	10	ALA	0	0.033	0.019	7.300	1.723	1.723	0.000	0.000	0.000	0.000
8	A	11	LYS	1	0.870	0.941	6.496	44.672	44.672	0.000	0.000	0.000	0.000
9	A	12	ILE	0	-0.019	-0.005	9.499	1.937	1.937	0.000	0.000	0.000	0.000
10	A	13	GLU	-1	-0.934	-0.969	11.866	-17.011	-17.011	0.000	0.000	0.000	0.000
11	A	14	TYR	0	0.020	0.007	11.247	1.602	1.602	0.000	0.000	0.000	0.000
12	A	15	GLY	0	0.070	0.037	13.622	1.206	1.206	0.000	0.000	0.000	0.000
13	A	16	GLN	0	-0.059	-0.027	15.344	0.754	0.754	0.000	0.000	0.000	0.000
14	A	17	TRP	0	-0.067	-0.027	17.875	1.443	1.443	0.000	0.000	0.000	0.000
15	A	18	GLY	0	-0.020	-0.013	18.646	0.817	0.817	0.000	0.000	0.000	0.000
16	A	19	ILE	0	-0.094	-0.035	14.172	0.242	0.242	0.000	0.000	0.000	0.000
17	A	20	ASP	-1	-0.782	-0.916	13.141	-24.217	-24.217	0.000	0.000	0.000	0.000
18	A	21	VAL	0	0.002	-0.011	9.090	-0.459	-0.459	0.000	0.000	0.000	0.000
19	A	22	GLU	-1	-0.783	-0.849	6.606	-46.930	-46.930	0.000	0.000	0.000	0.000
20	A	23	GLU	-1	-0.930	-0.942	10.414	-17.147	-17.147	0.000	0.000	0.000	0.000
21	A	24	ALA	0	0.025	0.009	13.473	0.612	0.612	0.000	0.000	0.000	0.000
22	A	25	LEU	0	-0.063	-0.051	7.626	0.296	0.296	0.000	0.000	0.000	0.000
23	A	26	GLU	-1	-0.934	-0.964	11.762	-22.219	-22.219	0.000	0.000	0.000	0.000
24	A	27	ARG	1	0.949	0.980	13.540	16.138	16.138	0.000	0.000	0.000	0.000
25	A	28	LEU	0	-0.044	-0.038	13.657	0.876	0.876	0.000	0.000	0.000	0.000
26	A	29	LYS	1	0.923	0.975	12.593	24.838	24.838	0.000	0.000	0.000	0.000
27	A	30	GLN	0	-0.052	-0.026	15.159	0.300	0.300	0.000	0.000	0.000	0.000
28	A	31	VAL	0	-0.077	-0.031	18.637	0.914	0.914	0.000	0.000	0.000	0.000
29	A	32	PRO	0	0.007	0.024	20.370	-0.321	-0.321	0.000	0.000	0.000	0.000
30	A	33	ILE	0	-0.029	-0.041	21.849	0.338	0.338	0.000	0.000	0.000	0.000
31	A	34	SER	0	-0.041	-0.066	24.520	-0.037	-0.037	0.000	0.000	0.000	0.000
32	A	35	ILE	0	-0.005	-0.012	23.637	0.135	0.135	0.000	0.000	0.000	0.000
33	A	36	HIS	0	0.015	0.018	28.168	-0.022	-0.022	0.000	0.000	0.000	0.000
34	A	37	CYS	0	-0.044	-0.013	31.244	-0.076	-0.076	0.000	0.000	0.000	0.000
35	A	38	TRP	0	0.067	0.028	33.024	-0.055	-0.055	0.000	0.000	0.000	0.000
36	A	39	GLN	0	0.010	0.015	30.170	0.109	0.109	0.000	0.000	0.000	0.000
37	A	40	GLY	0	-0.027	-0.032	32.541	-0.023	-0.023	0.000	0.000	0.000	0.000
38	A	41	ASP	-1	-0.777	-0.863	33.229	-8.434	-8.434	0.000	0.000	0.000	0.000
39	A	42	ASP	-1	-0.844	-0.892	36.282	-8.277	-8.277	0.000	0.000	0.000	0.000
40	A	43	VAL	0	-0.043	-0.030	37.734	0.209	0.209	0.000	0.000	0.000	0.000
41	A	44	GLY	0	-0.038	0.005	39.571	0.221	0.221	0.000	0.000	0.000	0.000
42	A	45	GLY	0	-0.028	-0.022	40.447	0.178	0.178	0.000	0.000	0.000	0.000
43	A	46	PHE	0	-0.028	-0.043	37.720	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	47	GLU	-1	-0.799	-0.859	43.671	-6.605	-6.605	0.000	0.000	0.000	0.000
45	A	48	LEU	0	-0.028	-0.007	47.022	0.094	0.094	0.000	0.000	0.000	0.000
46	A	61	GLY	0	-0.046	-0.042	42.292	0.042	0.042	0.000	0.000	0.000	0.000
47	A	62	ASP	-1	-0.919	-0.945	37.898	-7.907	-7.907	0.000	0.000	0.000	0.000
48	A	63	TYR	0	-0.070	-0.051	30.421	0.041	0.041	0.000	0.000	0.000	0.000
49	A	64	PRO	0	0.001	0.001	34.836	0.086	0.086	0.000	0.000	0.000	0.000
50	A	65	GLY	0	0.019	0.002	34.932	-0.245	-0.245	0.000	0.000	0.000	0.000
51	A	66	LYS	1	0.937	0.984	34.528	7.484	7.484	0.000	0.000	0.000	0.000
52	A	67	ALA	0	-0.029	-0.014	34.303	0.159	0.159	0.000	0.000	0.000	0.000
53	A	68	THR	0	-0.020	-0.031	36.165	0.187	0.187	0.000	0.000	0.000	0.000
54	A	69	THR	0	-0.014	0.014	38.486	0.174	0.174	0.000	0.000	0.000	0.000
55	A	70	PRO	0	0.049	0.020	37.255	-0.271	-0.271	0.000	0.000	0.000	0.000
56	A	71	GLU	-1	-0.955	-0.988	35.472	-8.517	-8.517	0.000	0.000	0.000	0.000
57	A	72	GLU	-1	-0.848	-0.919	33.930	-8.767	-8.767	0.000	0.000	0.000	0.000
58	A	73	LEU	0	0.013	0.006	32.784	-0.357	-0.357	0.000	0.000	0.000	0.000
59	A	74	ARG	1	0.765	0.863	31.354	8.712	8.712	0.000	0.000	0.000	0.000
60	A	75	MET	0	-0.005	0.015	29.278	-0.461	-0.461	0.000	0.000	0.000	0.000
61	A	76	ASP	-1	-0.746	-0.836	28.018	-10.560	-10.560	0.000	0.000	0.000	0.000
62	A	77	LEU	0	-0.006	-0.007	27.123	-0.476	-0.476	0.000	0.000	0.000	0.000
63	A	78	GLU	-1	-0.866	-0.929	25.375	-12.078	-12.078	0.000	0.000	0.000	0.000
64	A	79	LYS	1	0.893	0.962	22.191	12.826	12.826	0.000	0.000	0.000	0.000
65	A	80	ALA	0	0.043	0.011	22.240	-0.758	-0.758	0.000	0.000	0.000	0.000
66	A	81	LEU	0	0.000	-0.005	21.332	-0.738	-0.738	0.000	0.000	0.000	0.000
67	A	82	SER	0	-0.099	-0.034	19.325	-0.996	-0.996	0.000	0.000	0.000	0.000
68	A	83	LEU	0	-0.024	-0.021	17.273	-1.058	-1.058	0.000	0.000	0.000	0.000
69	A	84	ILE	0	-0.052	-0.018	17.105	-0.642	-0.642	0.000	0.000	0.000	0.000
70	A	85	PRO	0	-0.016	0.017	13.468	-0.098	-0.098	0.000	0.000	0.000	0.000
71	A	86	GLY	0	0.066	0.024	15.415	0.616	0.616	0.000	0.000	0.000	0.000
72	A	87	LYS	1	0.892	0.953	16.966	15.560	15.560	0.000	0.000	0.000	0.000
73	A	88	HIS	0	-0.007	0.001	18.845	0.821	0.821	0.000	0.000	0.000	0.000
74	A	89	ARG	1	0.805	0.877	23.395	11.229	11.229	0.000	0.000	0.000	0.000
75	A	90	VAL	0	-0.002	0.017	27.145	-0.147	-0.147	0.000	0.000	0.000	0.000
76	A	91	ASN	0	0.037	0.025	29.950	0.446	0.446	0.000	0.000	0.000	0.000
77	A	92	LEU	0	0.011	-0.024	32.957	0.049	0.049	0.000	0.000	0.000	0.000
78	A	93	HIS	0	0.091	0.060	36.127	0.244	0.244	0.000	0.000	0.000	0.000
79	A	94	ALA	0	0.055	0.026	39.443	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	95	ILE	0	-0.030	-0.012	41.822	0.049	0.049	0.000	0.000	0.000	0.000
81	A	96	TYR	0	-0.041	-0.058	37.662	0.027	0.027	0.000	0.000	0.000	0.000
82	A	97	ALA	0	-0.015	0.002	40.475	-0.126	-0.126	0.000	0.000	0.000	0.000
83	A	98	GLU	-1	-0.761	-0.867	39.343	-8.300	-8.300	0.000	0.000	0.000	0.000
84	A	99	THR	0	-0.050	-0.067	43.434	0.020	0.020	0.000	0.000	0.000	0.000
85	A	100	ASP	-1	-0.945	-0.965	46.095	-6.719	-6.719	0.000	0.000	0.000	0.000
86	A	101	GLY	0	0.005	0.009	47.621	0.134	0.134	0.000	0.000	0.000	0.000
87	A	102	LYS	1	0.881	0.933	50.165	6.267	6.267	0.000	0.000	0.000	0.000
88	A	103	VAL	0	0.039	0.048	50.736	-0.125	-0.125	0.000	0.000	0.000	0.000
89	A	104	VAL	0	-0.068	-0.040	49.297	0.088	0.088	0.000	0.000	0.000	0.000
90	A	105	GLU	-1	-0.843	-0.922	50.850	-6.077	-6.077	0.000	0.000	0.000	0.000
91	A	106	ARG	1	0.732	0.819	47.978	6.689	6.689	0.000	0.000	0.000	0.000
92	A	107	ASP	-1	-0.906	-0.955	49.792	-6.065	-6.065	0.000	0.000	0.000	0.000
93	A	108	GLN	0	-0.073	-0.031	52.201	0.011	0.011	0.000	0.000	0.000	0.000
94	A	109	LEU	0	-0.031	0.000	45.899	-0.032	-0.032	0.000	0.000	0.000	0.000
95	A	110	GLU	-1	-0.873	-0.958	47.383	-6.463	-6.463	0.000	0.000	0.000	0.000
96	A	111	PRO	0	0.036	-0.003	43.104	-0.101	-0.101	0.000	0.000	0.000	0.000
97	A	112	ARG	1	0.924	0.969	42.978	6.380	6.380	0.000	0.000	0.000	0.000
98	A	113	HIS	0	-0.003	0.020	43.807	-0.131	-0.131	0.000	0.000	0.000	0.000
99	A	114	PHE	0	0.062	0.025	39.096	-0.106	-0.106	0.000	0.000	0.000	0.000
100	A	115	GLU	-1	-0.906	-0.939	38.558	-7.870	-7.870	0.000	0.000	0.000	0.000
101	A	116	LYS	1	0.898	0.954	37.669	7.925	7.925	0.000	0.000	0.000	0.000
102	A	117	TRP	0	0.063	0.028	32.651	-0.440	-0.440	0.000	0.000	0.000	0.000
103	A	118	VAL	0	0.044	0.035	33.800	-0.384	-0.384	0.000	0.000	0.000	0.000
104	A	119	ARG	1	0.898	0.942	33.535	8.212	8.212	0.000	0.000	0.000	0.000
105	A	120	TRP	0	-0.102	-0.066	28.579	-0.139	-0.139	0.000	0.000	0.000	0.000
106	A	121	ALA	0	0.059	0.029	29.683	-0.416	-0.416	0.000	0.000	0.000	0.000
107	A	122	LYS	1	0.994	1.005	28.593	9.176	9.176	0.000	0.000	0.000	0.000
108	A	123	ARG	1	0.882	0.944	28.336	9.918	9.918	0.000	0.000	0.000	0.000
109	A	124	HIS	0	-0.050	-0.023	24.334	-0.612	-0.612	0.000	0.000	0.000	0.000
110	A	125	GLY	0	-0.025	-0.006	24.264	-0.689	-0.689	0.000	0.000	0.000	0.000
111	A	126	LEU	0	-0.061	-0.019	24.668	-0.424	-0.424	0.000	0.000	0.000	0.000
112	A	127	GLY	0	0.060	0.022	27.006	0.362	0.362	0.000	0.000	0.000	0.000
113	A	128	LEU	0	-0.038	-0.033	29.271	-0.095	-0.095	0.000	0.000	0.000	0.000
114	A	129	ASP	-1	-0.745	-0.824	31.099	-10.261	-10.261	0.000	0.000	0.000	0.000
115	A	130	PHE	0	0.011	0.006	34.025	0.064	0.064	0.000	0.000	0.000	0.000
116	A	131	ASN	0	-0.006	-0.004	36.538	0.047	0.047	0.000	0.000	0.000	0.000
117	A	132	PRO	0	0.028	0.028	40.276	0.049	0.049	0.000	0.000	0.000	0.000
118	A	133	THR	0	-0.060	-0.062	42.830	-0.089	-0.089	0.000	0.000	0.000	0.000
119	A	134	LEU	0	-0.042	-0.019	45.018	0.192	0.192	0.000	0.000	0.000	0.000
120	A	135	PHE	0	0.053	0.019	41.905	0.164	0.164	0.000	0.000	0.000	0.000
121	A	136	SER	0	0.023	0.004	46.388	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	137	HIS	0	0.123	0.061	49.203	0.019	0.019	0.000	0.000	0.000	0.000
123	A	138	GLU	-1	-0.890	-0.943	51.944	-5.501	-5.501	0.000	0.000	0.000	0.000
124	A	139	LYS	1	0.858	0.925	54.933	5.671	5.671	0.000	0.000	0.000	0.000
125	A	140	ALA	0	0.039	0.028	51.842	0.000	0.000	0.000	0.000	0.000	0.000
126	A	141	LYS	1	0.925	0.977	53.726	5.318	5.318	0.000	0.000	0.000	0.000
127	A	142	ASP	-1	-0.901	-0.940	55.697	-5.408	-5.408	0.000	0.000	0.000	0.000
128	A	143	GLY	0	-0.010	0.005	53.155	0.014	0.014	0.000	0.000	0.000	0.000
129	A	144	LEU	0	-0.087	-0.058	54.019	-0.013	-0.013	0.000	0.000	0.000	0.000
130	A	145	THR	0	0.079	0.039	50.292	0.092	0.092	0.000	0.000	0.000	0.000
131	A	146	LEU	0	-0.011	-0.004	49.218	0.120	0.120	0.000	0.000	0.000	0.000
132	A	147	ALA	0	-0.028	-0.009	53.545	0.094	0.094	0.000	0.000	0.000	0.000
133	A	148	HIS	0	-0.024	-0.011	55.851	0.138	0.138	0.000	0.000	0.000	0.000
134	A	149	PRO	0	-0.022	-0.018	58.318	0.039	0.039	0.000	0.000	0.000	0.000
135	A	150	ASP	-1	-0.883	-0.949	61.697	-5.057	-5.057	0.000	0.000	0.000	0.000
136	A	151	GLN	0	-0.011	-0.033	60.870	-0.025	-0.025	0.000	0.000	0.000	0.000
137	A	152	ALA	0	0.001	0.009	60.745	-0.065	-0.065	0.000	0.000	0.000	0.000
138	A	153	ILE	0	-0.008	0.004	56.765	-0.071	-0.071	0.000	0.000	0.000	0.000
139	A	154	ARG	1	0.868	0.937	56.112	5.353	5.353	0.000	0.000	0.000	0.000
140	A	155	GLN	0	-0.041	-0.006	55.510	-0.038	-0.038	0.000	0.000	0.000	0.000
141	A	156	PHE	0	0.056	0.030	53.085	-0.069	-0.069	0.000	0.000	0.000	0.000
142	A	157	TRP	0	0.007	-0.017	49.671	-0.172	-0.172	0.000	0.000	0.000	0.000
143	A	158	ILE	0	-0.024	-0.009	51.068	-0.164	-0.164	0.000	0.000	0.000	0.000
144	A	159	ASP	-1	-0.870	-0.929	51.280	-6.008	-6.008	0.000	0.000	0.000	0.000
145	A	160	HIS	0	0.007	0.019	46.142	-0.223	-0.223	0.000	0.000	0.000	0.000
146	A	161	CYS	0	-0.038	-0.020	47.012	-0.212	-0.212	0.000	0.000	0.000	0.000
147	A	162	ILE	0	0.014	0.008	46.671	-0.168	-0.168	0.000	0.000	0.000	0.000
148	A	163	ALA	0	-0.027	-0.010	47.446	-0.126	-0.126	0.000	0.000	0.000	0.000
149	A	164	SER	0	0.011	-0.021	43.476	-0.171	-0.171	0.000	0.000	0.000	0.000
150	A	165	ARG	1	0.777	0.890	42.886	6.888	6.888	0.000	0.000	0.000	0.000
151	A	166	LYS	1	0.956	0.984	43.131	6.374	6.374	0.000	0.000	0.000	0.000
152	A	167	ILE	0	-0.020	0.004	40.523	-0.112	-0.112	0.000	0.000	0.000	0.000
153	A	168	GLY	0	0.052	0.015	38.822	-0.194	-0.194	0.000	0.000	0.000	0.000
154	A	169	GLU	-1	-0.930	-0.978	38.607	-7.513	-7.513	0.000	0.000	0.000	0.000
155	A	170	TYR	0	-0.044	-0.031	39.757	-0.166	-0.166	0.000	0.000	0.000	0.000
156	A	171	PHE	0	0.046	0.002	35.539	-0.132	-0.132	0.000	0.000	0.000	0.000
157	A	172	GLY	0	0.066	0.052	35.123	-0.254	-0.254	0.000	0.000	0.000	0.000
158	A	173	LYS	1	0.820	0.909	35.617	7.407	7.407	0.000	0.000	0.000	0.000
159	A	174	GLU	-1	-0.998	-0.998	36.273	-8.583	-8.583	0.000	0.000	0.000	0.000
160	A	175	LEU	0	-0.079	-0.052	31.263	-0.172	-0.172	0.000	0.000	0.000	0.000
161	A	176	GLU	-1	-1.015	-0.987	30.942	-10.423	-10.423	0.000	0.000	0.000	0.000
162	A	177	THR	0	-0.006	-0.004	29.134	-0.455	-0.455	0.000	0.000	0.000	0.000
163	A	178	PRO	0	-0.015	0.007	31.447	0.187	0.187	0.000	0.000	0.000	0.000
164	A	179	CYS	0	-0.054	0.007	32.955	-0.315	-0.315	0.000	0.000	0.000	0.000
165	A	180	LEU	0	-0.014	-0.001	34.168	0.213	0.213	0.000	0.000	0.000	0.000
166	A	181	THR	0	-0.032	-0.052	35.906	-0.024	-0.024	0.000	0.000	0.000	0.000
167	A	182	ASN	0	-0.013	-0.022	37.834	0.205	0.205	0.000	0.000	0.000	0.000
168	A	183	ILE	0	-0.034	-0.034	39.802	0.151	0.151	0.000	0.000	0.000	0.000
169	A	184	TRP	0	0.041	0.020	41.645	0.023	0.023	0.000	0.000	0.000	0.000
170	A	185	ILE	0	-0.052	-0.037	43.603	0.106	0.106	0.000	0.000	0.000	0.000
171	A	186	PRO	0	-0.008	0.002	47.081	-0.017	-0.017	0.000	0.000	0.000	0.000
172	A	187	ASP	-1	-0.794	-0.894	48.234	-6.150	-6.150	0.000	0.000	0.000	0.000
173	A	188	GLY	0	0.041	-0.004	50.989	-0.087	-0.087	0.000	0.000	0.000	0.000
174	A	189	TYR	0	-0.036	-0.005	53.171	0.108	0.108	0.000	0.000	0.000	0.000
175	A	190	LYS	1	1.017	1.017	53.904	5.697	5.697	0.000	0.000	0.000	0.000
176	A	191	ASP	-1	-0.862	-0.900	54.778	-5.454	-5.454	0.000	0.000	0.000	0.000
177	A	192	THR	0	-0.058	-0.048	57.485	-0.055	-0.055	0.000	0.000	0.000	0.000
178	A	193	PRO	0	-0.028	0.004	57.073	0.079	0.079	0.000	0.000	0.000	0.000
179	A	194	SER	0	-0.013	-0.017	60.004	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	195	ASP	-1	-0.815	-0.928	61.578	-5.142	-5.142	0.000	0.000	0.000	0.000
181	A	196	ARG	1	0.954	0.985	55.903	5.535	5.535	0.000	0.000	0.000	0.000
182	A	197	LEU	0	0.005	0.016	57.553	-0.105	-0.105	0.000	0.000	0.000	0.000
183	A	198	THR	0	-0.037	-0.019	58.772	-0.089	-0.089	0.000	0.000	0.000	0.000
184	A	199	PRO	0	0.042	0.023	56.504	-0.028	-0.028	0.000	0.000	0.000	0.000
185	A	200	ARG	1	0.915	0.953	52.105	6.056	6.056	0.000	0.000	0.000	0.000
186	A	201	LYS	1	0.918	0.965	55.257	5.144	5.144	0.000	0.000	0.000	0.000
187	A	202	ARG	1	0.968	0.988	57.326	5.307	5.307	0.000	0.000	0.000	0.000
188	A	203	LEU	0	-0.009	0.023	49.701	-0.033	-0.033	0.000	0.000	0.000	0.000
189	A	204	LYS	1	0.920	0.957	52.865	5.770	5.770	0.000	0.000	0.000	0.000
190	A	205	GLU	-1	-0.932	-0.978	53.709	-5.464	-5.464	0.000	0.000	0.000	0.000
191	A	206	SER	0	-0.015	-0.026	53.311	0.031	0.031	0.000	0.000	0.000	0.000
192	A	207	LEU	0	-0.011	0.008	47.871	-0.049	-0.049	0.000	0.000	0.000	0.000
193	A	208	ASP	-1	-0.845	-0.907	50.871	-6.131	-6.131	0.000	0.000	0.000	0.000
194	A	209	GLN	0	-0.050	-0.026	52.855	-0.049	-0.049	0.000	0.000	0.000	0.000
195	A	210	ILE	0	-0.046	-0.016	47.920	-0.035	-0.035	0.000	0.000	0.000	0.000
196	A	211	PHE	0	-0.031	-0.044	44.974	-0.129	-0.129	0.000	0.000	0.000	0.000
197	A	212	ALA	0	-0.013	0.017	49.248	-0.016	-0.016	0.000	0.000	0.000	0.000
198	A	213	ALA	0	-0.041	-0.019	50.091	0.000	0.000	0.000	0.000	0.000	0.000
199	A	214	GLU	-1	-0.872	-0.943	47.540	-6.768	-6.768	0.000	0.000	0.000	0.000
200	A	215	ILE	0	-0.060	-0.034	42.502	0.031	0.031	0.000	0.000	0.000	0.000
201	A	216	ASN	0	0.009	0.014	40.700	-0.158	-0.158	0.000	0.000	0.000	0.000
202	A	217	GLU	-1	-0.828	-0.911	38.506	-8.114	-8.114	0.000	0.000	0.000	0.000
203	A	218	ALA	0	-0.069	-0.029	36.366	-0.280	-0.280	0.000	0.000	0.000	0.000
204	A	219	TYR	0	-0.084	-0.056	35.941	-0.071	-0.071	0.000	0.000	0.000	0.000
205	A	220	ASN	0	0.081	0.047	37.373	-0.305	-0.305	0.000	0.000	0.000	0.000
206	A	221	LEU	0	0.046	0.036	34.974	0.088	0.088	0.000	0.000	0.000	0.000
207	A	222	ASP	-1	-0.791	-0.885	38.807	-7.576	-7.576	0.000	0.000	0.000	0.000
208	A	223	ALA	0	0.008	0.004	38.236	-0.063	-0.063	0.000	0.000	0.000	0.000
209	A	224	VAL	0	-0.034	0.003	40.325	0.192	0.192	0.000	0.000	0.000	0.000
210	A	225	GLU	-1	-0.775	-0.882	38.493	-8.490	-8.490	0.000	0.000	0.000	0.000
211	A	226	SER	0	-0.021	-0.017	41.419	0.164	0.164	0.000	0.000	0.000	0.000
212	A	227	LYS	1	0.872	0.944	41.580	7.361	7.361	0.000	0.000	0.000	0.000
213	A	228	LEU	0	-0.064	-0.020	43.484	0.194	0.194	0.000	0.000	0.000	0.000
214	A	229	PHE	0	-0.008	-0.031	43.782	0.166	0.166	0.000	0.000	0.000	0.000
215	A	230	GLY	0	0.060	0.040	44.452	-0.221	-0.221	0.000	0.000	0.000	0.000
216	A	231	ILE	0	0.019	0.027	44.880	0.170	0.170	0.000	0.000	0.000	0.000
217	A	232	GLY	0	-0.041	-0.009	47.774	-0.008	-0.008	0.000	0.000	0.000	0.000
218	A	233	SER	0	-0.090	-0.053	48.906	0.086	0.086	0.000	0.000	0.000	0.000
219	A	234	GLU	-1	-0.830	-0.940	49.048	-6.302	-6.302	0.000	0.000	0.000	0.000
220	A	235	SER	0	-0.052	-0.033	50.509	-0.035	-0.035	0.000	0.000	0.000	0.000
221	A	236	TYR	0	-0.105	-0.096	52.380	0.042	0.042	0.000	0.000	0.000	0.000
222	A	237	VAL	0	0.098	0.074	47.399	0.022	0.022	0.000	0.000	0.000	0.000
223	A	238	VAL	0	-0.070	-0.021	50.667	0.021	0.021	0.000	0.000	0.000	0.000
224	A	239	GLY	0	0.091	0.035	48.272	0.037	0.037	0.000	0.000	0.000	0.000
225	A	240	SER	0	-0.005	-0.001	46.957	-0.150	-0.150	0.000	0.000	0.000	0.000
226	A	241	HIS	0	0.118	0.041	41.668	-0.047	-0.047	0.000	0.000	0.000	0.000
227	A	242	GLU	-1	-0.895	-0.946	45.665	-6.732	-6.732	0.000	0.000	0.000	0.000
228	A	243	PHE	0	-0.064	-0.027	48.298	0.065	0.065	0.000	0.000	0.000	0.000
229	A	244	TYR	0	0.040	0.011	44.327	0.048	0.048	0.000	0.000	0.000	0.000
230	A	245	LEU	0	0.029	0.026	42.607	-0.063	-0.063	0.000	0.000	0.000	0.000
231	A	246	SER	0	-0.049	-0.033	45.218	0.010	0.010	0.000	0.000	0.000	0.000
232	A	247	TYR	0	-0.102	-0.068	47.116	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	248	ALA	0	0.009	-0.014	42.919	0.043	0.043	0.000	0.000	0.000	0.000
234	A	249	LEU	0	0.042	0.031	44.072	-0.018	-0.018	0.000	0.000	0.000	0.000
235	A	250	LYS	1	0.854	0.917	45.834	6.224	6.224	0.000	0.000	0.000	0.000
236	A	251	ASN	0	-0.092	-0.049	47.724	0.151	0.151	0.000	0.000	0.000	0.000
237	A	252	ASP	-1	-0.898	-0.929	42.796	-7.559	-7.559	0.000	0.000	0.000	0.000
238	A	253	LYS	1	0.849	0.950	42.404	7.153	7.153	0.000	0.000	0.000	0.000
239	A	254	LEU	0	0.053	0.017	35.629	-0.068	-0.068	0.000	0.000	0.000	0.000
240	A	255	CYS	0	-0.068	-0.030	39.177	0.243	0.243	0.000	0.000	0.000	0.000
241	A	256	LEU	0	0.011	0.005	35.097	-0.256	-0.256	0.000	0.000	0.000	0.000
242	A	257	LEU	0	-0.072	-0.047	35.379	0.247	0.247	0.000	0.000	0.000	0.000
243	A	258	ASP	-1	-0.719	-0.834	34.967	-9.203	-9.203	0.000	0.000	0.000	0.000
244	A	259	THR	0	-0.016	-0.044	31.107	0.159	0.159	0.000	0.000	0.000	0.000
245	A	260	GLY	0	-0.031	-0.011	34.433	0.050	0.050	0.000	0.000	0.000	0.000
246	A	261	HIS	1	0.837	0.897	36.556	8.366	8.366	0.000	0.000	0.000	0.000
247	A	262	TYR	0	-0.026	-0.007	37.671	0.197	0.197	0.000	0.000	0.000	0.000
248	A	263	HIS	1	0.839	0.903	40.830	7.115	7.115	0.000	0.000	0.000	0.000
249	A	264	PRO	0	0.042	0.014	40.338	-0.187	-0.187	0.000	0.000	0.000	0.000
250	A	265	THR	0	-0.073	-0.039	38.152	0.156	0.156	0.000	0.000	0.000	0.000
251	A	266	GLU	-1	-0.756	-0.850	38.622	-7.550	-7.550	0.000	0.000	0.000	0.000
252	A	267	THR	0	0.015	0.011	34.047	0.005	0.005	0.000	0.000	0.000	0.000
253	A	268	VAL	0	0.049	0.017	32.996	0.155	0.155	0.000	0.000	0.000	0.000
254	A	269	SER	0	-0.020	-0.024	30.964	0.150	0.150	0.000	0.000	0.000	0.000
255	A	270	ASN	0	-0.045	-0.016	32.686	-0.044	-0.044	0.000	0.000	0.000	0.000
256	A	271	LYS	1	0.799	0.882	35.865	8.236	8.236	0.000	0.000	0.000	0.000
257	A	272	ILE	0	0.030	0.016	30.367	0.141	0.141	0.000	0.000	0.000	0.000
258	A	273	SER	0	0.022	0.023	34.005	0.183	0.183	0.000	0.000	0.000	0.000
259	A	274	ALA	0	0.016	0.002	35.168	0.131	0.131	0.000	0.000	0.000	0.000
260	A	275	MET	0	-0.016	-0.016	37.104	0.163	0.163	0.000	0.000	0.000	0.000
261	A	276	LEU	0	0.001	0.012	31.690	0.093	0.093	0.000	0.000	0.000	0.000
262	A	277	LEU	0	-0.022	-0.020	36.189	-0.020	-0.020	0.000	0.000	0.000	0.000
263	A	278	PHE	0	-0.107	-0.050	39.009	0.236	0.236	0.000	0.000	0.000	0.000
264	A	279	HIS	0	0.013	0.026	38.187	0.108	0.108	0.000	0.000	0.000	0.000
265	A	280	ASP	-1	-0.872	-0.930	36.681	-8.614	-8.614	0.000	0.000	0.000	0.000
266	A	281	LYS	1	0.917	0.947	32.019	9.455	9.455	0.000	0.000	0.000	0.000
267	A	282	LEU	0	-0.017	0.007	32.953	0.313	0.313	0.000	0.000	0.000	0.000
268	A	283	ALA	0	0.021	0.019	32.723	-0.346	-0.346	0.000	0.000	0.000	0.000
269	A	284	LEU	0	-0.029	-0.006	29.281	0.231	0.231	0.000	0.000	0.000	0.000
270	A	285	HIS	0	0.015	0.004	31.230	-0.425	-0.425	0.000	0.000	0.000	0.000
271	A	286	VAL	0	-0.047	-0.032	27.609	0.119	0.119	0.000	0.000	0.000	0.000
272	A	287	SER	0	0.059	0.036	30.368	-0.177	-0.177	0.000	0.000	0.000	0.000
273	A	288	ARG	1	0.856	0.923	28.509	10.168	10.168	0.000	0.000	0.000	0.000
274	A	289	PRO	0	0.033	0.046	31.560	0.184	0.184	0.000	0.000	0.000	0.000
275	A	290	VAL	0	-0.043	-0.037	33.657	-0.039	-0.039	0.000	0.000	0.000	0.000
276	A	291	ARG	1	0.879	0.913	36.257	7.789	7.789	0.000	0.000	0.000	0.000
277	A	292	TRP	0	-0.001	0.015	39.366	0.267	0.267	0.000	0.000	0.000	0.000
278	A	293	ASP	-1	-0.816	-0.902	38.030	-8.321	-8.321	0.000	0.000	0.000	0.000
279	A	294	SER	0	-0.045	-0.034	35.723	0.075	0.075	0.000	0.000	0.000	0.000
280	A	295	ASP	-1	-0.869	-0.893	34.368	-8.753	-8.753	0.000	0.000	0.000	0.000
281	A	296	HIS	0	0.037	0.014	31.319	-0.136	-0.136	0.000	0.000	0.000	0.000
282	A	297	VAL	0	0.015	0.014	26.043	-0.155	-0.155	0.000	0.000	0.000	0.000
283	A	298	VAL	0	0.042	0.039	24.788	0.045	0.045	0.000	0.000	0.000	0.000
284	A	299	THR	0	-0.048	-0.030	24.040	-0.287	-0.287	0.000	0.000	0.000	0.000
285	A	300	PHE	0	0.009	0.001	18.201	0.042	0.042	0.000	0.000	0.000	0.000
286	A	301	ASP	-1	-0.877	-0.943	22.299	-11.010	-11.010	0.000	0.000	0.000	0.000
287	A	302	ASP	-1	-0.849	-0.947	24.869	-11.115	-11.115	0.000	0.000	0.000	0.000
288	A	303	GLU	-1	-0.728	-0.862	26.787	-9.932	-9.932	0.000	0.000	0.000	0.000
289	A	304	LEU	0	0.007	0.014	22.909	-0.134	-0.134	0.000	0.000	0.000	0.000
290	A	305	ARG	1	0.850	0.929	20.974	12.335	12.335	0.000	0.000	0.000	0.000
291	A	306	GLU	-1	-0.936	-0.955	24.157	-10.936	-10.936	0.000	0.000	0.000	0.000
292	A	307	ILE	0	-0.006	-0.014	27.439	0.106	0.106	0.000	0.000	0.000	0.000
293	A	308	ALA	0	-0.021	-0.005	22.725	-0.062	-0.062	0.000	0.000	0.000	0.000
294	A	309	LEU	0	-0.041	-0.027	23.004	-0.221	-0.221	0.000	0.000	0.000	0.000
295	A	310	GLU	-1	-0.864	-0.908	25.433	-10.214	-10.214	0.000	0.000	0.000	0.000
296	A	311	ILE	0	0.005	0.001	25.158	0.087	0.087	0.000	0.000	0.000	0.000
297	A	312	VAL	0	-0.032	-0.022	21.180	-0.063	-0.063	0.000	0.000	0.000	0.000
298	A	313	ARG	1	0.837	0.918	24.284	11.173	11.173	0.000	0.000	0.000	0.000
299	A	314	ASN	0	-0.073	-0.058	26.483	0.306	0.306	0.000	0.000	0.000	0.000
300	A	315	ASP	-1	-0.955	-0.962	26.311	-11.654	-11.654	0.000	0.000	0.000	0.000
301	A	316	ALA	0	0.012	0.000	26.993	0.181	0.181	0.000	0.000	0.000	0.000
302	A	317	LEU	0	-0.024	-0.030	21.095	0.070	0.070	0.000	0.000	0.000	0.000
303	A	318	ASP	-1	-0.872	-0.923	25.172	-12.752	-12.752	0.000	0.000	0.000	0.000
304	A	319	ARG	1	0.775	0.881	27.338	9.942	9.942	0.000	0.000	0.000	0.000
305	A	320	VAL	0	-0.003	-0.007	28.383	0.409	0.409	0.000	0.000	0.000	0.000
306	A	321	LEU	0	-0.011	-0.003	28.133	-0.428	-0.428	0.000	0.000	0.000	0.000
307	A	322	ILE	0	0.014	0.006	24.358	0.250	0.250	0.000	0.000	0.000	0.000
308	A	323	GLY	0	0.034	0.015	27.548	-0.291	-0.291	0.000	0.000	0.000	0.000
309	A	324	LEU	0	-0.108	-0.044	25.457	-0.043	-0.043	0.000	0.000	0.000	0.000
310	A	325	ASP	-1	-0.839	-0.917	29.763	-8.798	-8.798	0.000	0.000	0.000	0.000
311	A	326	PHE	0	0.073	-0.023	27.031	-0.221	-0.221	0.000	0.000	0.000	0.000
312	A	327	PHE	0	0.014	0.025	32.945	-0.140	-0.140	0.000	0.000	0.000	0.000
313	A	328	ASP	-1	-0.839	-0.900	31.614	-9.088	-9.088	0.000	0.000	0.000	0.000
314	A	329	ALA	0	0.030	0.021	33.034	-0.239	-0.239	0.000	0.000	0.000	0.000
315	A	330	SER	0	-0.061	-0.055	33.444	0.041	0.041	0.000	0.000	0.000	0.000
316	A	331	ILE	0	-0.041	-0.023	27.703	-0.101	-0.101	0.000	0.000	0.000	0.000
317	A	332	ASN	0	-0.005	-0.013	27.482	-0.258	-0.258	0.000	0.000	0.000	0.000
318	A	333	ARG	1	0.818	0.863	28.301	8.579	8.579	0.000	0.000	0.000	0.000
319	A	334	ILE	0	0.019	0.028	24.325	-0.207	-0.207	0.000	0.000	0.000	0.000
320	A	335	ALA	0	0.001	-0.028	23.720	-0.563	-0.563	0.000	0.000	0.000	0.000
321	A	336	ALA	0	0.010	0.020	24.215	-0.388	-0.388	0.000	0.000	0.000	0.000
322	A	337	TRP	0	0.011	0.009	25.194	-0.347	-0.347	0.000	0.000	0.000	0.000
323	A	338	THR	0	-0.045	0.004	20.455	-0.746	-0.746	0.000	0.000	0.000	0.000
324	A	339	ILE	0	-0.019	-0.018	20.806	-0.681	-0.681	0.000	0.000	0.000	0.000
325	A	340	GLY	0	0.038	0.023	21.501	-0.365	-0.365	0.000	0.000	0.000	0.000
326	A	341	THR	0	0.037	-0.005	21.441	-0.016	-0.016	0.000	0.000	0.000	0.000
327	A	342	ARG	1	0.830	0.911	13.587	18.673	18.673	0.000	0.000	0.000	0.000
328	A	343	ASN	0	-0.080	-0.040	18.352	-1.229	-1.229	0.000	0.000	0.000	0.000
329	A	344	VAL	0	0.064	0.034	20.510	-0.165	-0.165	0.000	0.000	0.000	0.000
330	A	345	ILE	0	0.018	0.025	16.274	-0.221	-0.221	0.000	0.000	0.000	0.000
331	A	346	LYS	1	0.896	0.942	14.869	16.228	16.228	0.000	0.000	0.000	0.000
332	A	347	ALA	0	-0.045	-0.013	17.124	-0.269	-0.269	0.000	0.000	0.000	0.000
333	A	348	LEU	0	0.046	0.019	19.201	0.073	0.073	0.000	0.000	0.000	0.000
334	A	349	LEU	0	-0.005	0.001	12.023	-0.271	-0.271	0.000	0.000	0.000	0.000
335	A	350	PHE	0	-0.007	-0.029	16.523	-0.083	-0.083	0.000	0.000	0.000	0.000
336	A	351	ALA	0	0.016	0.016	17.741	0.210	0.210	0.000	0.000	0.000	0.000
337	A	352	MET	0	-0.048	-0.016	16.850	0.039	0.039	0.000	0.000	0.000	0.000
338	A	353	LEU	0	-0.088	-0.025	12.739	-0.490	-0.490	0.000	0.000	0.000	0.000
339	A	354	ILE	0	0.057	0.035	16.969	0.323	0.323	0.000	0.000	0.000	0.000
340	A	355	PRO	0	-0.034	-0.017	20.233	-0.035	-0.035	0.000	0.000	0.000	0.000
341	A	356	HIS	0	0.004	-0.019	22.229	1.222	1.222	0.000	0.000	0.000	0.000
342	A	357	LYS	1	0.934	0.994	21.471	14.663	14.663	0.000	0.000	0.000	0.000
343	A	358	GLN	0	0.072	0.012	22.758	0.430	0.430	0.000	0.000	0.000	0.000
344	A	359	LEU	0	-0.012	0.006	24.569	0.503	0.503	0.000	0.000	0.000	0.000
345	A	360	LYS	1	0.927	0.962	27.620	11.573	11.573	0.000	0.000	0.000	0.000
346	A	361	GLU	-1	-0.899	-0.932	30.468	-9.483	-9.483	0.000	0.000	0.000	0.000
347	A	362	TRP	0	0.035	0.048	26.378	0.197	0.197	0.000	0.000	0.000	0.000
348	A	363	GLN	0	-0.021	0.000	32.668	0.236	0.236	0.000	0.000	0.000	0.000
349	A	364	GLU	-1	-0.948	-0.982	34.560	-8.359	-8.359	0.000	0.000	0.000	0.000
350	A	365	THR	0	-0.109	-0.092	34.990	0.216	0.216	0.000	0.000	0.000	0.000
351	A	366	GLY	0	-0.009	-0.010	37.271	0.209	0.209	0.000	0.000	0.000	0.000
352	A	367	ASP	-1	-0.865	-0.932	33.814	-8.924	-8.924	0.000	0.000	0.000	0.000
353	A	368	TYR	0	-0.040	-0.047	33.595	-0.248	-0.248	0.000	0.000	0.000	0.000
354	A	369	THR	0	0.009	0.004	33.112	-0.134	-0.134	0.000	0.000	0.000	0.000
355	A	370	ARG	1	0.899	0.963	29.546	9.492	9.492	0.000	0.000	0.000	0.000
356	A	371	ARG	1	0.954	0.976	28.879	8.804	8.804	0.000	0.000	0.000	0.000
357	A	372	LEU	0	-0.029	-0.008	28.640	-0.289	-0.289	0.000	0.000	0.000	0.000
358	A	373	ALA	0	0.027	0.010	28.209	-0.240	-0.240	0.000	0.000	0.000	0.000
359	A	374	VAL	0	0.030	0.016	23.433	-0.328	-0.328	0.000	0.000	0.000	0.000
360	A	375	LEU	0	-0.026	-0.013	23.647	-0.531	-0.531	0.000	0.000	0.000	0.000
361	A	376	GLU	-1	-0.925	-0.963	23.730	-11.052	-11.052	0.000	0.000	0.000	0.000
362	A	377	GLU	-1	-0.906	-0.962	21.751	-12.052	-12.052	0.000	0.000	0.000	0.000
363	A	378	PHE	0	-0.029	-0.021	17.431	-0.638	-0.638	0.000	0.000	0.000	0.000
364	A	379	LYS	1	0.870	0.946	18.557	10.623	10.623	0.000	0.000	0.000	0.000
365	A	380	THR	0	-0.080	-0.039	17.473	-0.236	-0.236	0.000	0.000	0.000	0.000
366	A	381	TYR	0	0.025	0.039	14.924	-0.593	-0.593	0.000	0.000	0.000	0.000
367	A	382	PRO	0	0.053	0.040	9.674	-0.233	-0.233	0.000	0.000	0.000	0.000
368	A	383	LEU	0	-0.026	-0.022	10.142	-2.052	-2.052	0.000	0.000	0.000	0.000
369	A	384	GLY	0	0.025	0.005	10.023	-1.384	-1.384	0.000	0.000	0.000	0.000
370	A	385	ALA	0	-0.013	-0.003	5.664	-1.468	-1.468	0.000	0.000	0.000	0.000
371	A	386	ILE	0	0.017	0.018	5.815	-5.146	-5.146	0.000	0.000	0.000	0.000
372	A	387	TRP	0	0.008	-0.003	8.204	-2.243	-2.243	0.000	0.000	0.000	0.000
373	A	388	ASN	0	-0.013	-0.040	5.937	0.881	0.881	0.000	0.000	0.000	0.000
374	A	389	GLU	-1	-0.808	-0.875	2.633	-107.915	-99.492	0.968	-4.962	-4.429	-0.062
375	A	390	TYR	0	0.020	-0.002	5.624	-1.033	-1.033	0.000	0.000	0.000	0.000
376	A	391	CYS	0	-0.042	-0.029	8.541	1.874	1.874	0.000	0.000	0.000	0.000
377	A	392	GLU	-1	-0.901	-0.939	5.208	-41.625	-41.625	0.000	0.000	0.000	0.000
378	A	393	ARG	1	0.661	0.768	3.627	58.669	58.906	-0.001	-0.029	-0.207	0.000
379	A	394	MET	0	-0.059	-0.020	7.468	2.846	2.846	0.000	0.000	0.000	0.000
380	A	395	ASN	0	-0.092	-0.032	10.112	2.658	2.658	0.000	0.000	0.000	0.000
381	A	396	VAL	0	0.002	0.019	11.347	2.236	2.236	0.000	0.000	0.000	0.000
382	A	397	PRO	0	0.035	0.015	11.379	-1.753	-1.753	0.000	0.000	0.000	0.000
383	A	398	ILE	0	0.074	0.034	7.376	0.355	0.355	0.000	0.000	0.000	0.000
384	A	399	LYS	1	0.910	0.946	8.981	21.435	21.435	0.000	0.000	0.000	0.000
385	A	400	GLU	-1	-0.866	-0.946	12.271	-16.490	-16.490	0.000	0.000	0.000	0.000
386	A	401	GLU	-1	-0.939	-0.968	11.728	-20.863	-20.863	0.000	0.000	0.000	0.000
387	A	402	TRP	0	0.027	0.009	15.415	0.763	0.763	0.000	0.000	0.000	0.000
388	A	403	LEU	0	0.016	-0.001	17.712	0.802	0.802	0.000	0.000	0.000	0.000
389	A	404	LYS	1	0.882	0.962	18.714	13.714	13.714	0.000	0.000	0.000	0.000
390	A	405	GLU	-1	-0.854	-0.925	18.585	-14.795	-14.795	0.000	0.000	0.000	0.000
391	A	406	ILE	0	-0.023	-0.003	21.510	0.563	0.563	0.000	0.000	0.000	0.000
392	A	407	ALA	0	-0.031	-0.029	23.684	0.553	0.553	0.000	0.000	0.000	0.000
393	A	408	ILE	0	-0.018	-0.012	22.431	0.530	0.530	0.000	0.000	0.000	0.000
394	A	409	TYR	0	0.000	-0.027	25.513	0.305	0.305	0.000	0.000	0.000	0.000
395	A	410	GLU	-1	-0.810	-0.881	27.238	-9.767	-9.767	0.000	0.000	0.000	0.000
396	A	411	LYS	1	0.890	0.943	29.289	9.925	9.925	0.000	0.000	0.000	0.000
397	A	412	GLU	-1	-0.944	-0.995	28.003	-10.779	-10.779	0.000	0.000	0.000	0.000
398	A	413	VAL	0	-0.041	-0.002	30.294	0.182	0.182	0.000	0.000	0.000	0.000
399	A	414	LEU	0	-0.034	-0.011	29.580	0.265	0.265	0.000	0.000	0.000	0.000
400	A	415	LEU	0	-0.049	-0.016	33.553	0.292	0.292	0.000	0.000	0.000	0.000
401	A	416	GLN	0	-0.067	-0.032	35.343	0.401	0.401	0.000	0.000	0.000	0.000
402	A	417	ARG	1	0.803	0.901	32.523	9.550	9.550	0.000	0.000	0.000	0.000

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