FMO DATABASE

FMODB ID: MV82Z

Calculation Name: 2YIJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2YIJ

Chain ID: A

ChEMBL ID:

UniProt ID: O49523

Base Structure: X-ray

Registration Date: 2023-06-22

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	399
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7348502.019996
FMO2-HF: Nuclear repulsion	7190226.254967
FMO2-HF: Total energy	-158275.76503
FMO2-MP2: Total energy	-158740.273982

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:19:PHE)

Summations of interaction energy for fragment #1(A:19:PHE)

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.
-36.782	-20.929	11.946	-8.437	-19.36	-0.038

Interaction energy analysis for fragmet #1(A:19:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : 0.005

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	21	LYS	1	0.929	0.943	3.661	-6.985	-4.588	-0.002	-1.211	-1.184	0.006
4	A	22	ARG	1	0.867	0.909	3.579	-4.125	-3.259	0.016	-0.230	-0.652	0.001
5	A	23	TRP	0	0.034	0.035	4.211	-1.434	-1.079	-0.001	-0.086	-0.269	0.000
6	A	24	ARG	1	0.933	0.967	4.904	-1.108	-0.977	-0.001	-0.006	-0.124	0.000
7	A	25	ASP	-1	-0.846	-0.925	7.701	0.623	0.623	0.000	0.000	0.000	0.000
8	A	26	LEU	0	-0.050	-0.011	2.366	-1.430	-0.459	1.316	-0.606	-1.681	-0.002
9	A	27	SER	0	-0.004	0.006	6.474	-0.244	-0.244	0.000	0.000	0.000	0.000
10	A	28	GLY	0	0.050	0.025	8.731	0.003	0.003	0.000	0.000	0.000	0.000
11	A	29	GLN	0	0.004	0.000	11.156	-0.057	-0.057	0.000	0.000	0.000	0.000
12	A	30	ASN	0	-0.007	-0.014	12.714	-0.048	-0.048	0.000	0.000	0.000	0.000
13	A	31	HIS	0	-0.070	-0.054	14.735	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	32	TRP	0	0.005	0.010	9.021	-0.021	-0.021	0.000	0.000	0.000	0.000
15	A	33	LYS	1	0.961	0.983	12.889	-0.173	-0.173	0.000	0.000	0.000	0.000
16	A	34	GLY	0	-0.027	-0.013	14.577	0.049	0.049	0.000	0.000	0.000	0.000
17	A	35	MET	0	-0.035	-0.010	7.836	0.058	0.058	0.000	0.000	0.000	0.000
18	A	36	LEU	0	0.006	0.013	10.817	-0.167	-0.167	0.000	0.000	0.000	0.000
19	A	37	GLN	0	0.006	0.030	13.193	-0.107	-0.107	0.000	0.000	0.000	0.000
20	A	38	PRO	0	-0.003	-0.025	14.662	0.063	0.063	0.000	0.000	0.000	0.000
21	A	39	LEU	0	-0.026	-0.013	9.177	0.040	0.040	0.000	0.000	0.000	0.000
22	A	40	ASP	-1	-0.805	-0.889	6.991	-0.405	-0.405	0.000	0.000	0.000	0.000
23	A	41	GLN	0	0.007	-0.015	5.872	0.224	0.224	0.000	0.000	0.000	0.000
24	A	42	ASP	-1	-0.823	-0.909	3.349	-2.374	-1.079	0.130	-0.385	-1.039	0.003
25	A	43	LEU	0	-0.036	-0.023	2.647	-4.891	-3.192	0.685	-0.893	-1.490	-0.013
26	A	44	ARG	1	0.849	0.934	5.071	1.209	1.287	-0.001	-0.005	-0.073	0.000
27	A	45	GLU	-1	-0.851	-0.937	2.168	-13.055	-11.103	3.769	-2.240	-3.480	-0.025
28	A	46	TYR	0	-0.041	-0.029	2.338	-1.402	1.110	1.835	-1.150	-3.196	0.001
29	A	47	ILE	0	-0.008	-0.003	3.542	0.808	0.883	0.027	0.003	-0.105	0.000
30	A	48	ILE	0	0.005	0.001	6.866	0.382	0.382	0.000	0.000	0.000	0.000
31	A	49	HIS	1	0.903	0.974	5.445	0.377	0.377	0.000	0.000	0.000	0.000
32	A	50	TYR	0	-0.025	-0.043	6.476	0.269	0.269	0.000	0.000	0.000	0.000
33	A	51	GLY	0	0.022	0.007	9.645	0.082	0.082	0.000	0.000	0.000	0.000
34	A	52	GLU	-1	-0.811	-0.917	9.574	-0.848	-0.848	0.000	0.000	0.000	0.000
35	A	53	MET	0	-0.042	-0.005	11.219	0.092	0.092	0.000	0.000	0.000	0.000
36	A	54	ALA	0	0.033	0.038	13.725	0.049	0.049	0.000	0.000	0.000	0.000
37	A	55	GLN	0	-0.010	-0.023	15.513	0.024	0.024	0.000	0.000	0.000	0.000
38	A	56	ALA	0	0.008	0.007	16.449	0.024	0.024	0.000	0.000	0.000	0.000
39	A	57	GLY	0	0.030	0.003	18.217	0.029	0.029	0.000	0.000	0.000	0.000
40	A	58	TYR	0	-0.081	-0.060	20.147	0.025	0.025	0.000	0.000	0.000	0.000
41	A	59	ASP	-1	-0.838	-0.923	19.304	-0.310	-0.310	0.000	0.000	0.000	0.000
42	A	60	THR	0	0.004	0.003	22.332	0.011	0.011	0.000	0.000	0.000	0.000
43	A	61	PHE	0	-0.034	0.017	24.350	0.016	0.016	0.000	0.000	0.000	0.000
44	A	62	ASN	0	-0.010	0.006	26.684	-0.016	-0.016	0.000	0.000	0.000	0.000
45	A	63	ILE	0	0.020	-0.003	28.868	0.006	0.006	0.000	0.000	0.000	0.000
46	A	64	ASN	0	0.017	0.001	31.483	0.003	0.003	0.000	0.000	0.000	0.000
47	A	65	THR	0	0.054	0.016	34.625	0.004	0.004	0.000	0.000	0.000	0.000
48	A	66	GLU	-1	-0.922	-0.953	37.409	-0.088	-0.088	0.000	0.000	0.000	0.000
49	A	67	SER	0	-0.045	-0.007	36.309	0.007	0.007	0.000	0.000	0.000	0.000
50	A	68	GLN	0	-0.025	-0.042	38.509	0.005	0.005	0.000	0.000	0.000	0.000
51	A	69	PHE	0	0.008	-0.029	34.306	0.005	0.005	0.000	0.000	0.000	0.000
52	A	70	ALA	0	0.010	0.026	33.789	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	71	GLY	0	0.069	0.045	31.649	0.007	0.007	0.000	0.000	0.000	0.000
54	A	72	ALA	0	-0.013	-0.004	30.956	0.004	0.004	0.000	0.000	0.000	0.000
55	A	73	SER	0	-0.027	-0.028	26.510	-0.015	-0.015	0.000	0.000	0.000	0.000
56	A	74	ILE	0	-0.022	-0.010	27.183	0.009	0.009	0.000	0.000	0.000	0.000
57	A	75	TYR	0	0.007	0.005	24.168	0.003	0.003	0.000	0.000	0.000	0.000
58	A	76	SER	0	0.014	0.012	26.829	0.004	0.004	0.000	0.000	0.000	0.000
59	A	77	ARG	1	0.795	0.872	23.110	0.006	0.006	0.000	0.000	0.000	0.000
60	A	78	LYS	1	0.875	0.939	22.164	0.055	0.055	0.000	0.000	0.000	0.000
61	A	79	ASP	-1	-0.867	-0.940	20.642	-0.089	-0.089	0.000	0.000	0.000	0.000
62	A	80	PHE	0	0.001	0.010	18.751	-0.024	-0.024	0.000	0.000	0.000	0.000
63	A	81	PHE	0	0.043	-0.015	15.672	-0.014	-0.014	0.000	0.000	0.000	0.000
64	A	82	ALA	0	0.027	0.023	17.571	-0.043	-0.043	0.000	0.000	0.000	0.000
65	A	83	LYS	1	0.818	0.910	18.879	0.084	0.084	0.000	0.000	0.000	0.000
66	A	84	VAL	0	-0.050	-0.010	17.328	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	85	GLY	0	-0.015	-0.005	17.832	-0.034	-0.034	0.000	0.000	0.000	0.000
68	A	86	LEU	0	-0.069	-0.034	12.142	-0.068	-0.068	0.000	0.000	0.000	0.000
69	A	87	GLU	-1	-0.924	-0.963	13.500	-0.186	-0.186	0.000	0.000	0.000	0.000
70	A	88	ILE	0	0.037	0.008	13.165	-0.054	-0.054	0.000	0.000	0.000	0.000
71	A	89	ALA	0	-0.016	0.005	11.252	-0.042	-0.042	0.000	0.000	0.000	0.000
72	A	90	HIS	1	0.810	0.884	8.880	0.567	0.567	0.000	0.000	0.000	0.000
73	A	91	PRO	0	0.007	0.007	6.171	0.214	0.214	0.000	0.000	0.000	0.000
74	A	92	TYR	0	0.068	0.012	2.432	-2.603	-0.482	4.019	-1.177	-4.963	-0.006
75	A	93	THR	0	-0.044	-0.022	6.993	0.229	0.229	0.000	0.000	0.000	0.000
76	A	94	LYS	1	0.933	0.988	9.697	0.108	0.108	0.000	0.000	0.000	0.000
77	A	95	TYR	0	-0.002	-0.010	8.606	0.111	0.111	0.000	0.000	0.000	0.000
78	A	96	LYS	1	0.932	0.973	13.428	-0.080	-0.080	0.000	0.000	0.000	0.000
79	A	97	VAL	0	0.017	0.007	17.104	0.016	0.016	0.000	0.000	0.000	0.000
80	A	98	THR	0	-0.093	-0.081	19.130	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	99	LYS	1	0.865	0.954	21.555	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	100	PHE	0	0.004	0.008	22.860	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	101	ILE	0	0.004	0.009	23.736	0.011	0.011	0.000	0.000	0.000	0.000
84	A	102	TYR	0	-0.025	-0.011	26.430	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	103	ALA	0	-0.007	-0.009	29.182	0.007	0.007	0.000	0.000	0.000	0.000
86	A	104	THR	0	0.013	-0.020	31.138	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	105	SER	0	-0.040	-0.053	33.744	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	106	ASP	-1	-0.839	-0.904	36.120	-0.028	-0.028	0.000	0.000	0.000	0.000
89	A	107	ILE	0	-0.087	-0.033	36.943	0.001	0.001	0.000	0.000	0.000	0.000
90	A	108	HIS	0	0.001	0.029	38.160	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	109	VAL	0	-0.021	-0.015	33.856	0.000	0.000	0.000	0.000	0.000	0.000
92	A	110	PRO	0	0.081	0.042	33.169	0.000	0.000	0.000	0.000	0.000	0.000
93	A	111	GLU	-1	-0.850	-0.937	33.962	-0.095	-0.095	0.000	0.000	0.000	0.000
94	A	112	SER	0	-0.157	-0.061	29.666	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	113	PHE	0	0.020	-0.018	29.078	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	114	LEU	0	-0.005	0.007	30.284	0.000	0.000	0.000	0.000	0.000	0.000
97	A	115	LEU	0	0.010	0.036	32.338	0.000	0.000	0.000	0.000	0.000	0.000
98	A	116	PHE	0	0.035	0.000	34.258	0.003	0.003	0.000	0.000	0.000	0.000
99	A	117	PRO	0	-0.089	-0.032	36.892	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	118	ILE	0	0.086	0.033	39.347	0.004	0.004	0.000	0.000	0.000	0.000
101	A	119	SER	0	-0.112	-0.047	42.156	0.002	0.002	0.000	0.000	0.000	0.000
102	A	120	ARG	1	0.909	0.964	43.373	0.052	0.052	0.000	0.000	0.000	0.000
103	A	121	GLU	-1	-0.899	-0.931	40.063	-0.051	-0.051	0.000	0.000	0.000	0.000
104	A	122	GLY	0	0.022	0.003	40.280	0.004	0.004	0.000	0.000	0.000	0.000
105	A	123	TRP	0	-0.108	-0.058	32.695	0.006	0.006	0.000	0.000	0.000	0.000
106	A	124	SER	0	0.003	-0.017	36.579	0.006	0.006	0.000	0.000	0.000	0.000
107	A	125	LYS	1	0.919	0.963	38.667	0.034	0.034	0.000	0.000	0.000	0.000
108	A	126	GLU	-1	-0.842	-0.911	38.425	-0.041	-0.041	0.000	0.000	0.000	0.000
109	A	127	SER	0	-0.031	0.010	33.939	0.001	0.001	0.000	0.000	0.000	0.000
110	A	128	ASN	0	-0.008	-0.020	30.218	-0.014	-0.014	0.000	0.000	0.000	0.000
111	A	129	TRP	0	-0.009	-0.001	21.806	0.000	0.000	0.000	0.000	0.000	0.000
112	A	130	MET	0	-0.018	-0.031	25.835	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	131	GLY	0	0.064	0.030	22.423	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	132	TYR	0	-0.076	-0.039	16.245	0.015	0.015	0.000	0.000	0.000	0.000
115	A	133	VAL	0	0.037	0.027	18.786	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	134	ALA	0	-0.015	-0.013	15.466	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	135	VAL	0	0.006	0.011	13.962	0.016	0.016	0.000	0.000	0.000	0.000
118	A	136	THR	0	0.001	0.024	8.737	-0.018	-0.018	0.000	0.000	0.000	0.000
119	A	137	ASP	-1	-0.838	-0.904	11.921	0.175	0.175	0.000	0.000	0.000	0.000
120	A	138	ASP	-1	-0.803	-0.912	12.322	0.307	0.307	0.000	0.000	0.000	0.000
121	A	139	GLN	0	-0.038	-0.020	10.543	0.022	0.022	0.000	0.000	0.000	0.000
122	A	140	GLY	0	0.038	0.000	8.641	0.083	0.083	0.000	0.000	0.000	0.000
123	A	141	THR	0	-0.016	-0.029	7.373	0.148	0.148	0.000	0.000	0.000	0.000
124	A	142	ALA	0	-0.033	-0.011	8.023	0.146	0.146	0.000	0.000	0.000	0.000
125	A	143	LEU	0	-0.078	-0.034	5.133	0.301	0.301	0.000	0.000	0.000	0.000
126	A	144	LEU	0	-0.014	-0.012	3.168	-0.633	0.689	0.155	-0.449	-1.028	-0.003
127	A	145	GLY	0	-0.037	-0.017	4.244	-0.220	-0.141	-0.001	-0.002	-0.076	0.000
128	A	146	ARG	1	0.797	0.899	5.213	-0.521	-0.521	0.000	0.000	0.000	0.000
129	A	147	ARG	1	0.813	0.924	8.896	-0.348	-0.348	0.000	0.000	0.000	0.000
130	A	148	ASP	-1	-0.754	-0.843	8.671	0.210	0.210	0.000	0.000	0.000	0.000
131	A	149	ILE	0	0.018	0.001	10.777	-0.039	-0.039	0.000	0.000	0.000	0.000
132	A	150	VAL	0	-0.004	-0.005	11.743	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	151	VAL	0	0.001	0.005	14.412	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	152	SER	0	-0.054	-0.040	16.280	-0.020	-0.020	0.000	0.000	0.000	0.000
135	A	153	TRP	0	0.027	0.021	17.971	0.010	0.010	0.000	0.000	0.000	0.000
136	A	154	ARG	1	0.765	0.864	20.428	0.097	0.097	0.000	0.000	0.000	0.000
137	A	155	GLY	0	-0.006	-0.013	22.501	0.008	0.008	0.000	0.000	0.000	0.000
138	A	156	SER	0	-0.044	-0.064	23.267	0.020	0.020	0.000	0.000	0.000	0.000
139	A	157	VAL	0	-0.011	-0.014	25.548	-0.018	-0.018	0.000	0.000	0.000	0.000
140	A	158	GLN	0	0.043	0.015	28.090	0.002	0.002	0.000	0.000	0.000	0.000
141	A	159	PRO	0	0.011	0.038	30.678	-0.013	-0.013	0.000	0.000	0.000	0.000
142	A	160	LEU	0	-0.057	-0.053	27.371	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	161	GLU	-1	-0.820	-0.930	29.820	-0.145	-0.145	0.000	0.000	0.000	0.000
144	A	162	TRP	0	-0.136	-0.058	31.174	0.004	0.004	0.000	0.000	0.000	0.000
145	A	163	VAL	0	-0.011	-0.007	35.585	0.001	0.001	0.000	0.000	0.000	0.000
146	A	164	GLU	-1	-0.889	-0.950	37.555	-0.076	-0.076	0.000	0.000	0.000	0.000
147	A	165	ASP	-1	-0.927	-0.939	37.345	-0.080	-0.080	0.000	0.000	0.000	0.000
148	A	166	PHE	0	-0.052	-0.035	36.775	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	167	GLU	-1	-0.951	-0.998	38.015	-0.053	-0.053	0.000	0.000	0.000	0.000
150	A	168	PHE	0	-0.036	-0.004	34.568	0.004	0.004	0.000	0.000	0.000	0.000
151	A	169	GLY	0	0.045	0.028	36.572	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	170	LEU	0	-0.035	-0.020	34.201	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	171	VAL	0	0.001	0.005	35.378	0.003	0.003	0.000	0.000	0.000	0.000
154	A	172	ASN	0	0.039	0.002	36.109	0.002	0.002	0.000	0.000	0.000	0.000
155	A	173	ALA	0	0.020	0.005	32.785	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	174	ILE	0	0.047	0.074	34.152	0.004	0.004	0.000	0.000	0.000	0.000
157	A	175	LYS	1	0.899	0.939	35.784	0.004	0.004	0.000	0.000	0.000	0.000
158	A	176	ILE	0	-0.026	0.000	29.554	0.002	0.002	0.000	0.000	0.000	0.000
159	A	177	PHE	0	0.009	-0.007	27.181	0.006	0.006	0.000	0.000	0.000	0.000
160	A	178	GLY	0	0.029	0.019	32.146	0.006	0.006	0.000	0.000	0.000	0.000
161	A	179	GLU	-1	-0.929	-1.008	35.475	0.021	0.021	0.000	0.000	0.000	0.000
162	A	180	ARG	1	0.873	0.936	30.660	-0.048	-0.048	0.000	0.000	0.000	0.000
163	A	181	ASN	0	-0.067	-0.036	31.577	0.001	0.001	0.000	0.000	0.000	0.000
164	A	182	ASP	-1	-0.857	-0.929	34.991	0.008	0.008	0.000	0.000	0.000	0.000
165	A	183	GLN	0	-0.022	-0.010	36.936	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	184	VAL	0	-0.056	-0.006	30.953	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	185	GLN	0	-0.059	-0.033	33.931	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	186	ILE	0	-0.042	-0.029	29.262	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	187	HIS	0	0.049	0.051	30.725	0.005	0.005	0.000	0.000	0.000	0.000
170	A	188	GLN	0	0.036	0.002	32.533	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	189	GLY	0	0.028	0.012	32.975	0.002	0.002	0.000	0.000	0.000	0.000
172	A	190	TRP	0	-0.045	-0.053	28.132	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	191	TYR	0	0.033	0.008	29.995	0.004	0.004	0.000	0.000	0.000	0.000
174	A	192	SER	0	-0.010	-0.011	32.214	0.006	0.006	0.000	0.000	0.000	0.000
175	A	193	ILE	0	0.038	0.036	28.839	0.003	0.003	0.000	0.000	0.000	0.000
176	A	194	TYR	0	-0.070	-0.070	25.614	0.001	0.001	0.000	0.000	0.000	0.000
177	A	195	MET	0	-0.056	-0.034	29.929	0.008	0.008	0.000	0.000	0.000	0.000
178	A	196	SER	0	0.009	0.013	33.160	0.006	0.006	0.000	0.000	0.000	0.000
179	A	197	GLN	0	-0.091	-0.066	34.728	0.000	0.000	0.000	0.000	0.000	0.000
180	A	198	ASP	-1	-0.820	-0.904	37.203	-0.032	-0.032	0.000	0.000	0.000	0.000
181	A	199	GLU	-1	-0.963	-0.981	39.570	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	200	ARG	1	0.902	0.944	41.756	0.022	0.022	0.000	0.000	0.000	0.000
183	A	201	SER	0	0.032	0.040	37.140	0.000	0.000	0.000	0.000	0.000	0.000
184	A	202	PRO	0	-0.059	-0.048	37.116	0.003	0.003	0.000	0.000	0.000	0.000
185	A	203	PHE	0	-0.016	-0.021	32.611	0.002	0.002	0.000	0.000	0.000	0.000
186	A	204	THR	0	0.025	0.012	32.946	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	205	LYS	1	0.983	1.022	34.958	0.007	0.007	0.000	0.000	0.000	0.000
188	A	206	THR	0	-0.013	-0.007	32.107	0.004	0.004	0.000	0.000	0.000	0.000
189	A	207	ASN	0	0.056	0.040	32.032	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	208	ALA	0	0.047	0.010	27.555	0.004	0.004	0.000	0.000	0.000	0.000
191	A	209	ARG	1	0.857	0.904	27.116	-0.011	-0.011	0.000	0.000	0.000	0.000
192	A	210	ASP	-1	-0.873	-0.936	27.300	0.017	0.017	0.000	0.000	0.000	0.000
193	A	211	GLN	0	-0.099	-0.049	27.648	0.006	0.006	0.000	0.000	0.000	0.000
194	A	212	VAL	0	0.009	0.001	22.104	0.008	0.008	0.000	0.000	0.000	0.000
195	A	213	LEU	0	-0.014	-0.003	23.633	0.014	0.014	0.000	0.000	0.000	0.000
196	A	214	ARG	1	0.843	0.908	25.192	-0.021	-0.021	0.000	0.000	0.000	0.000
197	A	215	GLU	-1	-0.800	-0.879	21.890	0.057	0.057	0.000	0.000	0.000	0.000
198	A	216	VAL	0	0.029	0.007	19.224	0.016	0.016	0.000	0.000	0.000	0.000
199	A	217	GLY	0	0.017	0.011	21.305	0.020	0.020	0.000	0.000	0.000	0.000
200	A	218	ARG	1	0.781	0.879	23.679	-0.045	-0.045	0.000	0.000	0.000	0.000
201	A	219	LEU	0	-0.007	0.000	17.790	0.015	0.015	0.000	0.000	0.000	0.000
202	A	220	LEU	0	0.029	0.013	18.105	0.025	0.025	0.000	0.000	0.000	0.000
203	A	221	GLU	-1	-0.875	-0.953	20.388	0.159	0.159	0.000	0.000	0.000	0.000
204	A	222	LYS	1	0.860	0.941	20.173	-0.154	-0.154	0.000	0.000	0.000	0.000
205	A	223	TYR	0	-0.022	-0.018	17.048	-0.009	-0.009	0.000	0.000	0.000	0.000
206	A	224	LYS	1	0.961	0.999	18.445	-0.134	-0.134	0.000	0.000	0.000	0.000
207	A	225	ASP	-1	-0.948	-0.979	20.719	0.246	0.246	0.000	0.000	0.000	0.000
208	A	226	GLU	-1	-0.884	-0.942	14.754	0.405	0.405	0.000	0.000	0.000	0.000
209	A	227	GLU	-1	-0.897	-0.941	12.500	0.492	0.492	0.000	0.000	0.000	0.000
210	A	228	VAL	0	-0.013	-0.006	13.033	0.017	0.017	0.000	0.000	0.000	0.000
211	A	229	SER	0	0.011	0.008	10.395	0.042	0.042	0.000	0.000	0.000	0.000
212	A	230	ILE	0	0.011	0.016	12.712	-0.017	-0.017	0.000	0.000	0.000	0.000
213	A	231	THR	0	-0.047	-0.046	9.940	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	232	ILE	0	-0.015	-0.003	12.863	-0.009	-0.009	0.000	0.000	0.000	0.000
215	A	233	CYS	0	-0.032	-0.003	13.128	-0.035	-0.035	0.000	0.000	0.000	0.000
216	A	234	GLY	0	0.069	0.024	15.249	0.025	0.025	0.000	0.000	0.000	0.000
217	A	235	HIS	0	0.031	0.014	17.431	-0.015	-0.015	0.000	0.000	0.000	0.000
218	A	236	SER	0	0.034	0.059	19.249	0.029	0.029	0.000	0.000	0.000	0.000
219	A	237	LEU	0	0.042	0.040	22.743	0.008	0.008	0.000	0.000	0.000	0.000
220	A	238	GLY	0	0.067	0.025	21.263	0.013	0.013	0.000	0.000	0.000	0.000
221	A	239	ALA	0	-0.076	-0.034	19.331	0.007	0.007	0.000	0.000	0.000	0.000
222	A	240	ALA	0	0.046	0.023	20.415	0.014	0.014	0.000	0.000	0.000	0.000
223	A	241	LEU	0	0.020	0.007	23.231	0.016	0.016	0.000	0.000	0.000	0.000
224	A	242	ALA	0	-0.019	-0.018	18.132	0.017	0.017	0.000	0.000	0.000	0.000
225	A	243	THR	0	-0.026	-0.010	20.187	0.017	0.017	0.000	0.000	0.000	0.000
226	A	244	LEU	0	0.005	0.010	21.376	0.019	0.019	0.000	0.000	0.000	0.000
227	A	245	SER	0	-0.015	0.003	21.844	0.016	0.016	0.000	0.000	0.000	0.000
228	A	246	ALA	0	0.047	0.012	18.852	0.018	0.018	0.000	0.000	0.000	0.000
229	A	247	THR	0	-0.009	-0.018	20.619	0.019	0.019	0.000	0.000	0.000	0.000
230	A	248	ASP	-1	-0.771	-0.829	23.486	0.030	0.030	0.000	0.000	0.000	0.000
231	A	249	ILE	0	0.000	-0.017	20.640	0.011	0.011	0.000	0.000	0.000	0.000
232	A	250	VAL	0	0.019	0.013	19.951	0.014	0.014	0.000	0.000	0.000	0.000
233	A	251	ALA	0	0.001	0.005	23.033	0.008	0.008	0.000	0.000	0.000	0.000
234	A	252	ASN	0	-0.101	-0.058	26.581	0.005	0.005	0.000	0.000	0.000	0.000
235	A	253	GLY	0	-0.018	0.008	25.278	0.003	0.003	0.000	0.000	0.000	0.000
236	A	254	TYR	0	-0.040	-0.026	24.375	0.005	0.005	0.000	0.000	0.000	0.000
237	A	255	ASN	0	-0.041	-0.019	19.579	-0.014	-0.014	0.000	0.000	0.000	0.000
238	A	256	ARG	1	0.943	0.958	20.795	-0.126	-0.126	0.000	0.000	0.000	0.000
239	A	257	PRO	0	-0.010	0.022	21.364	-0.017	-0.017	0.000	0.000	0.000	0.000
240	A	258	LYS	1	0.972	0.970	23.936	-0.085	-0.085	0.000	0.000	0.000	0.000
241	A	259	SER	0	-0.051	-0.016	26.762	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	260	ARG	1	0.870	0.938	22.351	-0.230	-0.230	0.000	0.000	0.000	0.000
243	A	261	PRO	0	0.058	0.040	25.146	0.010	0.010	0.000	0.000	0.000	0.000
244	A	262	ASP	-1	-0.894	-0.946	25.885	0.191	0.191	0.000	0.000	0.000	0.000
245	A	263	LYS	1	0.895	0.940	18.987	-0.312	-0.312	0.000	0.000	0.000	0.000
246	A	264	SER	0	-0.036	-0.011	20.921	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	265	CYS	0	-0.048	-0.011	15.503	0.025	0.025	0.000	0.000	0.000	0.000
248	A	266	PRO	0	0.001	-0.002	12.776	-0.027	-0.027	0.000	0.000	0.000	0.000
249	A	267	VAL	0	0.002	0.006	15.013	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	268	THR	0	-0.019	-0.026	10.930	0.009	0.009	0.000	0.000	0.000	0.000
251	A	269	ALA	0	0.005	0.001	13.530	-0.011	-0.011	0.000	0.000	0.000	0.000
252	A	270	PHE	0	-0.034	-0.012	8.126	-0.048	-0.048	0.000	0.000	0.000	0.000
253	A	271	VAL	0	-0.032	-0.008	12.845	0.004	0.004	0.000	0.000	0.000	0.000
254	A	272	PHE	0	-0.016	-0.010	10.919	-0.033	-0.033	0.000	0.000	0.000	0.000
255	A	273	ALA	0	-0.006	0.001	16.946	0.029	0.029	0.000	0.000	0.000	0.000
256	A	274	SER	0	-0.017	-0.033	20.017	0.020	0.020	0.000	0.000	0.000	0.000
257	A	275	PRO	0	0.007	0.040	21.702	0.002	0.002	0.000	0.000	0.000	0.000
258	A	276	ARG	1	0.877	0.938	24.541	0.102	0.102	0.000	0.000	0.000	0.000
259	A	277	VAL	0	0.019	0.016	24.266	0.001	0.001	0.000	0.000	0.000	0.000
260	A	278	GLY	0	0.079	0.021	27.465	0.006	0.006	0.000	0.000	0.000	0.000
261	A	279	ASP	-1	-0.735	-0.862	29.983	-0.027	-0.027	0.000	0.000	0.000	0.000
262	A	280	SER	0	-0.043	-0.030	31.114	0.002	0.002	0.000	0.000	0.000	0.000
263	A	281	ASP	-1	-0.888	-0.948	32.021	0.002	0.002	0.000	0.000	0.000	0.000
264	A	282	PHE	0	0.002	0.013	25.102	0.006	0.006	0.000	0.000	0.000	0.000
265	A	283	ARG	1	0.953	0.976	26.702	0.023	0.023	0.000	0.000	0.000	0.000
266	A	284	LYS	1	0.916	0.960	27.539	0.004	0.004	0.000	0.000	0.000	0.000
267	A	285	LEU	0	0.037	0.038	27.821	0.008	0.008	0.000	0.000	0.000	0.000
268	A	286	PHE	0	0.018	-0.004	19.786	0.009	0.009	0.000	0.000	0.000	0.000
269	A	287	SER	0	-0.121	-0.082	24.208	0.009	0.009	0.000	0.000	0.000	0.000
270	A	288	GLY	0	-0.009	0.007	25.529	0.009	0.009	0.000	0.000	0.000	0.000
271	A	289	LEU	0	-0.072	-0.034	23.222	0.011	0.011	0.000	0.000	0.000	0.000
272	A	290	GLU	-1	-0.875	-0.941	21.617	0.178	0.178	0.000	0.000	0.000	0.000
273	A	291	ASP	-1	-0.897	-0.939	18.696	0.202	0.202	0.000	0.000	0.000	0.000
274	A	292	ILE	0	-0.035	0.002	17.680	0.002	0.002	0.000	0.000	0.000	0.000
275	A	293	ARG	1	0.804	0.909	14.166	-0.148	-0.148	0.000	0.000	0.000	0.000
276	A	294	VAL	0	0.031	0.009	15.549	-0.010	-0.010	0.000	0.000	0.000	0.000
277	A	295	LEU	0	0.018	0.019	10.433	-0.006	-0.006	0.000	0.000	0.000	0.000
278	A	296	ARG	1	0.919	0.961	14.370	0.115	0.115	0.000	0.000	0.000	0.000
279	A	297	THR	0	0.006	0.012	13.304	-0.034	-0.034	0.000	0.000	0.000	0.000
280	A	298	ARG	1	0.964	0.974	15.737	0.216	0.216	0.000	0.000	0.000	0.000
281	A	299	ASN	0	0.032	-0.002	19.164	-0.029	-0.029	0.000	0.000	0.000	0.000
282	A	300	LEU	0	-0.020	-0.010	20.579	0.032	0.032	0.000	0.000	0.000	0.000
283	A	301	PRO	0	-0.085	-0.036	23.006	0.022	0.022	0.000	0.000	0.000	0.000
284	A	302	ASP	-1	-0.775	-0.874	23.006	-0.223	-0.223	0.000	0.000	0.000	0.000
285	A	303	VAL	0	0.037	0.002	25.281	0.003	0.003	0.000	0.000	0.000	0.000
286	A	304	ILE	0	0.058	0.046	25.074	0.013	0.013	0.000	0.000	0.000	0.000
287	A	305	PRO	0	-0.072	-0.039	22.787	0.014	0.014	0.000	0.000	0.000	0.000
288	A	306	ILE	0	-0.067	-0.015	25.063	0.008	0.008	0.000	0.000	0.000	0.000
289	A	307	TYR	0	-0.023	-0.001	28.398	0.013	0.013	0.000	0.000	0.000	0.000
290	A	308	PRO	0	0.032	0.011	28.647	-0.005	-0.005	0.000	0.000	0.000	0.000
291	A	309	PRO	0	0.002	0.004	31.781	0.001	0.001	0.000	0.000	0.000	0.000
292	A	310	ILE	0	-0.003	-0.013	33.380	0.003	0.003	0.000	0.000	0.000	0.000
293	A	311	GLY	0	0.011	0.011	35.542	0.001	0.001	0.000	0.000	0.000	0.000
294	A	312	TYR	0	0.012	0.007	30.236	0.004	0.004	0.000	0.000	0.000	0.000
295	A	313	SER	0	-0.076	-0.045	29.150	0.002	0.002	0.000	0.000	0.000	0.000
296	A	314	GLU	-1	-0.914	-0.946	23.856	-0.096	-0.096	0.000	0.000	0.000	0.000
297	A	315	VAL	0	0.003	-0.004	21.883	0.012	0.012	0.000	0.000	0.000	0.000
298	A	316	GLY	0	0.017	0.001	19.357	-0.019	-0.019	0.000	0.000	0.000	0.000
299	A	317	ASP	-1	-0.868	-0.924	16.043	-0.039	-0.039	0.000	0.000	0.000	0.000
300	A	318	GLU	-1	-0.948	-0.986	17.062	-0.208	-0.208	0.000	0.000	0.000	0.000
301	A	319	PHE	0	0.020	-0.001	12.230	-0.022	-0.022	0.000	0.000	0.000	0.000
302	A	320	PRO	0	-0.007	-0.001	15.897	-0.031	-0.031	0.000	0.000	0.000	0.000
303	A	321	ILE	0	-0.008	0.006	14.714	-0.041	-0.041	0.000	0.000	0.000	0.000
304	A	322	ASP	-1	-0.748	-0.884	17.908	-0.230	-0.230	0.000	0.000	0.000	0.000
305	A	323	THR	0	0.014	0.010	18.877	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	324	ARG	1	0.840	0.898	21.069	0.232	0.232	0.000	0.000	0.000	0.000
307	A	325	LYS	1	0.808	0.921	21.143	0.317	0.317	0.000	0.000	0.000	0.000
308	A	326	SER	0	-0.035	-0.012	19.676	0.003	0.003	0.000	0.000	0.000	0.000
309	A	327	PRO	0	-0.009	-0.005	20.957	0.028	0.028	0.000	0.000	0.000	0.000
310	A	328	TYR	0	0.028	-0.009	19.170	0.021	0.021	0.000	0.000	0.000	0.000
311	A	329	MET	0	-0.028	0.008	21.531	0.002	0.002	0.000	0.000	0.000	0.000
312	A	330	LYS	1	0.937	0.974	24.143	0.229	0.229	0.000	0.000	0.000	0.000
313	A	331	SER	0	-0.076	-0.008	27.823	0.001	0.001	0.000	0.000	0.000	0.000
314	A	332	PRO	0	0.010	-0.003	29.979	0.006	0.006	0.000	0.000	0.000	0.000
315	A	333	GLY	0	0.045	0.011	28.177	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	334	ASN	0	0.002	-0.010	28.782	0.008	0.008	0.000	0.000	0.000	0.000
317	A	335	LEU	0	0.077	0.027	28.311	-0.017	-0.017	0.000	0.000	0.000	0.000
318	A	336	ALA	0	0.059	0.037	27.257	-0.012	-0.012	0.000	0.000	0.000	0.000
319	A	337	THR	0	-0.032	-0.022	24.825	-0.020	-0.020	0.000	0.000	0.000	0.000
320	A	338	PHE	0	-0.036	-0.027	23.752	-0.028	-0.028	0.000	0.000	0.000	0.000
321	A	339	HIS	0	0.062	0.043	22.783	-0.015	-0.015	0.000	0.000	0.000	0.000
322	A	340	CYS	0	-0.034	0.014	21.729	-0.025	-0.025	0.000	0.000	0.000	0.000
323	A	341	LEU	0	0.037	0.024	15.344	-0.028	-0.028	0.000	0.000	0.000	0.000
324	A	342	GLU	-1	-0.732	-0.890	15.766	-0.627	-0.627	0.000	0.000	0.000	0.000
325	A	343	GLY	0	0.015	0.002	16.923	-0.052	-0.052	0.000	0.000	0.000	0.000
326	A	344	TYR	0	-0.068	-0.067	15.764	-0.038	-0.038	0.000	0.000	0.000	0.000
327	A	345	LEU	0	-0.025	-0.005	11.514	-0.069	-0.069	0.000	0.000	0.000	0.000
328	A	346	HIS	0	0.027	0.037	12.676	-0.091	-0.091	0.000	0.000	0.000	0.000
329	A	347	GLY	0	0.021	-0.004	14.861	-0.027	-0.027	0.000	0.000	0.000	0.000
330	A	348	VAL	0	0.001	0.000	9.584	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	349	ALA	0	0.014	0.007	10.181	-0.124	-0.124	0.000	0.000	0.000	0.000
332	A	350	GLY	0	0.016	0.007	11.260	-0.072	-0.072	0.000	0.000	0.000	0.000
333	A	351	THR	0	-0.039	-0.001	13.154	0.113	0.113	0.000	0.000	0.000	0.000
334	A	352	GLN	0	-0.050	-0.021	13.565	-0.026	-0.026	0.000	0.000	0.000	0.000
335	A	353	GLY	0	0.031	0.037	16.701	0.056	0.056	0.000	0.000	0.000	0.000
336	A	354	THR	0	-0.030	-0.026	18.625	-0.006	-0.006	0.000	0.000	0.000	0.000
337	A	355	ASN	0	0.019	0.020	21.386	0.028	0.028	0.000	0.000	0.000	0.000
338	A	356	LYS	1	0.988	0.968	24.220	0.144	0.144	0.000	0.000	0.000	0.000
339	A	357	ALA	0	-0.060	-0.039	26.389	-0.007	-0.007	0.000	0.000	0.000	0.000
340	A	358	ASP	-1	-0.833	-0.881	20.653	-0.274	-0.274	0.000	0.000	0.000	0.000
341	A	359	LEU	0	-0.005	-0.016	19.278	0.001	0.001	0.000	0.000	0.000	0.000
342	A	360	PHE	0	0.004	0.000	16.807	-0.017	-0.017	0.000	0.000	0.000	0.000
343	A	361	ARG	1	0.819	0.891	14.477	0.746	0.746	0.000	0.000	0.000	0.000
344	A	362	LEU	0	-0.024	-0.009	13.553	-0.046	-0.046	0.000	0.000	0.000	0.000
345	A	363	ASP	-1	-0.778	-0.885	10.232	-0.816	-0.816	0.000	0.000	0.000	0.000
346	A	364	VAL	0	-0.025	-0.003	6.360	-0.283	-0.283	0.000	0.000	0.000	0.000
347	A	365	GLU	-1	-0.929	-0.965	9.169	-0.782	-0.782	0.000	0.000	0.000	0.000
348	A	366	ARG	1	0.804	0.899	10.611	0.920	0.920	0.000	0.000	0.000	0.000
349	A	367	ALA	0	-0.001	-0.006	12.538	0.093	0.093	0.000	0.000	0.000	0.000
350	A	368	ILE	0	0.084	0.026	16.181	0.005	0.005	0.000	0.000	0.000	0.000
351	A	369	GLY	0	0.056	0.028	18.398	0.031	0.031	0.000	0.000	0.000	0.000
352	A	370	LEU	0	-0.022	-0.010	14.708	0.041	0.041	0.000	0.000	0.000	0.000
353	A	371	VAL	0	0.003	0.002	18.621	0.020	0.020	0.000	0.000	0.000	0.000
354	A	372	ASN	0	-0.015	-0.013	20.262	0.017	0.017	0.000	0.000	0.000	0.000
355	A	373	LYS	1	0.850	0.969	18.449	0.412	0.412	0.000	0.000	0.000	0.000
356	A	374	SER	0	-0.017	-0.021	23.264	0.028	0.028	0.000	0.000	0.000	0.000
357	A	375	VAL	0	-0.024	-0.006	24.240	0.020	0.020	0.000	0.000	0.000	0.000
358	A	376	ASP	-1	-0.862	-0.935	26.575	-0.228	-0.228	0.000	0.000	0.000	0.000
359	A	377	GLY	0	-0.018	-0.015	24.856	0.010	0.010	0.000	0.000	0.000	0.000
360	A	378	LEU	0	-0.024	-0.021	21.145	-0.008	-0.008	0.000	0.000	0.000	0.000
361	A	379	LYS	1	0.880	0.949	25.250	0.287	0.287	0.000	0.000	0.000	0.000
362	A	380	ASP	-1	-0.822	-0.901	27.923	-0.213	-0.213	0.000	0.000	0.000	0.000
363	A	381	GLU	-1	-0.928	-0.977	29.295	-0.213	-0.213	0.000	0.000	0.000	0.000
364	A	382	CYS	0	-0.113	-0.056	24.960	-0.015	-0.015	0.000	0.000	0.000	0.000
365	A	383	MET	0	-0.036	-0.012	26.699	-0.006	-0.006	0.000	0.000	0.000	0.000
366	A	384	VAL	0	-0.062	-0.012	23.467	-0.003	-0.003	0.000	0.000	0.000	0.000
367	A	385	PRO	0	0.023	0.010	26.799	0.008	0.008	0.000	0.000	0.000	0.000
368	A	386	GLY	0	0.074	0.027	27.204	-0.019	-0.019	0.000	0.000	0.000	0.000
369	A	387	LYS	1	0.844	0.923	27.220	0.190	0.190	0.000	0.000	0.000	0.000
370	A	388	TRP	0	0.023	0.008	20.809	0.011	0.011	0.000	0.000	0.000	0.000
371	A	389	ARG	1	0.872	0.942	22.428	0.243	0.243	0.000	0.000	0.000	0.000
372	A	390	VAL	0	-0.045	-0.033	26.057	0.015	0.015	0.000	0.000	0.000	0.000
373	A	391	LEU	0	0.066	0.061	28.361	-0.006	-0.006	0.000	0.000	0.000	0.000
374	A	392	LYS	1	1.039	1.000	30.058	0.129	0.129	0.000	0.000	0.000	0.000
375	A	393	ASN	0	-0.003	0.004	32.317	0.003	0.003	0.000	0.000	0.000	0.000
376	A	394	LYS	1	0.942	0.965	33.379	0.128	0.128	0.000	0.000	0.000	0.000
377	A	395	GLY	0	0.052	0.017	33.950	0.003	0.003	0.000	0.000	0.000	0.000
378	A	396	MET	0	-0.067	0.007	34.653	0.006	0.006	0.000	0.000	0.000	0.000
379	A	397	ALA	0	-0.017	-0.026	36.790	-0.005	-0.005	0.000	0.000	0.000	0.000
380	A	398	GLN	0	-0.062	-0.023	38.764	0.007	0.007	0.000	0.000	0.000	0.000
381	A	399	GLN	0	-0.009	-0.005	39.634	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	400	ASP	-1	-0.885	-0.949	42.573	-0.060	-0.060	0.000	0.000	0.000	0.000
383	A	401	ASP	-1	-0.935	-0.941	44.523	-0.052	-0.052	0.000	0.000	0.000	0.000
384	A	402	GLY	0	-0.044	-0.024	46.228	0.001	0.001	0.000	0.000	0.000	0.000
385	A	403	SER	0	-0.060	-0.035	46.468	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	404	TRP	0	-0.049	-0.033	39.743	-0.006	-0.006	0.000	0.000	0.000	0.000
387	A	405	GLU	-1	-0.893	-0.946	41.316	-0.059	-0.059	0.000	0.000	0.000	0.000
388	A	406	LEU	0	-0.016	-0.021	36.775	-0.005	-0.005	0.000	0.000	0.000	0.000
389	A	407	VAL	0	-0.014	-0.003	34.714	0.004	0.004	0.000	0.000	0.000	0.000
390	A	408	ASP	-1	-0.821	-0.916	32.818	-0.104	-0.104	0.000	0.000	0.000	0.000
391	A	409	HIS	1	0.859	0.916	31.673	0.072	0.072	0.000	0.000	0.000	0.000
392	A	410	GLU	-1	-0.808	-0.874	27.933	-0.100	-0.100	0.000	0.000	0.000	0.000
393	A	411	ILE	0	-0.031	-0.022	31.571	0.002	0.002	0.000	0.000	0.000	0.000
394	A	412	ASP	-1	-0.771	-0.899	27.389	-0.036	-0.036	0.000	0.000	0.000	0.000
395	A	413	ASP	-1	-0.881	-0.925	31.033	-0.016	-0.016	0.000	0.000	0.000	0.000
396	A	414	ASN	0	-0.032	-0.016	27.267	0.004	0.004	0.000	0.000	0.000	0.000
397	A	415	GLU	-1	-0.917	-0.955	29.353	0.013	0.013	0.000	0.000	0.000	0.000
398	A	416	ASP	-1	-0.876	-0.930	27.448	0.032	0.032	0.000	0.000	0.000	0.000
399	A	417	LEU	0	0.004	0.007	22.686	0.008	0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:19:PHE)