FMO DATABASE

FMODB ID: 523KZ

Calculation Name: 3V8U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3V8U

Chain ID: A

ChEMBL ID:

UniProt ID: Q9K0V0

Base Structure: X-ray

Registration Date: 2023-06-21

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	OptAll
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	531
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10528753.134063
FMO2-HF: Nuclear repulsion	10321407.616618
FMO2-HF: Total energy	-207345.517445
FMO2-MP2: Total energy	-207960.041701

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:37:GLN)

Summations of interaction energy for fragment #1(A:37:GLN)

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.
-27.736	-26.33	15.385	-6.654	-10.134	0.035

Interaction energy analysis for fragmet #1(A:37:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.050 / q_NPA : 0.016

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	39	GLY	0	0.003	-0.002	3.506	0.483	2.286	0.006	-0.945	-0.864	0.000
4	A	40	TYR	0	-0.038	-0.054	5.906	0.123	0.123	0.000	0.000	0.000	0.000
5	A	41	GLY	0	0.009	0.003	8.139	-0.454	-0.454	0.000	0.000	0.000	0.000
6	A	42	PHE	0	-0.047	-0.007	2.883	1.395	2.749	1.756	-0.644	-2.465	0.005
7	A	43	ALA	0	0.023	0.002	7.314	-1.002	-1.002	0.000	0.000	0.000	0.000
8	A	44	MET	0	-0.015	0.002	8.977	0.542	0.542	0.000	0.000	0.000	0.000
9	A	45	ARG	1	0.813	0.879	11.134	-1.117	-1.117	0.000	0.000	0.000	0.000
10	A	46	LEU	0	-0.035	-0.015	14.515	-0.068	-0.068	0.000	0.000	0.000	0.000
11	A	47	LYS	1	0.859	0.926	14.007	-0.704	-0.704	0.000	0.000	0.000	0.000
12	A	48	ARG	1	0.816	0.867	19.039	-0.433	-0.433	0.000	0.000	0.000	0.000
13	A	49	ARG	1	0.806	0.917	22.793	-0.183	-0.183	0.000	0.000	0.000	0.000
14	A	50	ASN	0	-0.017	-0.028	24.525	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	51	TRP	0	-0.048	-0.043	27.654	-0.028	-0.028	0.000	0.000	0.000	0.000
16	A	52	TYR	0	-0.039	-0.019	30.059	-0.015	-0.015	0.000	0.000	0.000	0.000
17	A	53	PRO	0	0.037	0.020	32.087	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	54	GLN	0	-0.007	-0.004	34.432	0.011	0.011	0.000	0.000	0.000	0.000
19	A	55	ALA	0	0.017	-0.003	30.611	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	56	LYS	1	0.827	0.906	30.177	-0.065	-0.065	0.000	0.000	0.000	0.000
21	A	57	GLU	-1	-0.763	-0.874	24.340	0.244	0.244	0.000	0.000	0.000	0.000
22	A	58	ASP	-1	-0.849	-0.916	25.207	0.095	0.095	0.000	0.000	0.000	0.000
23	A	59	GLU	-1	-0.815	-0.931	21.011	0.077	0.077	0.000	0.000	0.000	0.000
24	A	60	VAL	0	-0.022	0.005	18.752	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	61	LYS	1	0.843	0.905	15.998	0.018	0.018	0.000	0.000	0.000	0.000
26	A	62	LEU	0	-0.034	-0.011	12.133	0.090	0.090	0.000	0.000	0.000	0.000
27	A	63	ASP	-1	-0.796	-0.879	10.376	-0.088	-0.088	0.000	0.000	0.000	0.000
28	A	64	GLU	-1	-0.767	-0.887	3.359	-4.219	-3.075	0.010	-0.647	-0.508	-0.005
29	A	65	SER	0	-0.049	-0.059	6.286	1.146	1.146	0.000	0.000	0.000	0.000
30	A	66	ASP	-1	-0.833	-0.902	8.898	1.111	1.111	0.000	0.000	0.000	0.000
31	A	67	TRP	0	-0.087	-0.042	5.018	0.467	0.638	-0.001	-0.002	-0.167	0.000
32	A	68	GLU	-1	-0.779	-0.841	6.265	2.866	2.866	0.000	0.000	0.000	0.000
33	A	69	ALA	0	0.016	0.003	6.214	0.396	0.396	0.000	0.000	0.000	0.000
34	A	70	THR	0	0.005	-0.001	7.397	-0.811	-0.811	0.000	0.000	0.000	0.000
35	A	71	GLY	0	-0.033	-0.003	10.039	-0.386	-0.386	0.000	0.000	0.000	0.000
36	A	72	LEU	0	-0.002	-0.003	11.617	0.117	0.117	0.000	0.000	0.000	0.000
37	A	73	PRO	0	-0.043	-0.013	13.878	-0.073	-0.073	0.000	0.000	0.000	0.000
38	A	74	ASP	-1	-0.885	-0.957	16.795	0.482	0.482	0.000	0.000	0.000	0.000
39	A	75	GLU	-1	-0.880	-0.955	20.257	0.441	0.441	0.000	0.000	0.000	0.000
40	A	76	PRO	0	-0.076	-0.035	17.377	0.052	0.052	0.000	0.000	0.000	0.000
41	A	77	LYS	1	0.888	0.929	18.710	-0.449	-0.449	0.000	0.000	0.000	0.000
42	A	78	GLU	-1	-0.798	-0.883	20.565	0.642	0.642	0.000	0.000	0.000	0.000
43	A	79	LEU	0	-0.032	-0.030	18.372	0.097	0.097	0.000	0.000	0.000	0.000
44	A	80	PRO	0	-0.023	-0.018	13.457	-0.021	-0.021	0.000	0.000	0.000	0.000
45	A	81	LYN	0	0.065	0.054	15.587	-0.025	-0.025	0.000	0.000	0.000	0.000
46	A	82	ARG	1	0.854	0.924	11.558	-1.852	-1.852	0.000	0.000	0.000	0.000
47	A	83	GLN	0	0.015	-0.022	11.620	-0.166	-0.166	0.000	0.000	0.000	0.000
48	A	84	LYS	1	0.870	0.945	16.250	-0.749	-0.749	0.000	0.000	0.000	0.000
49	A	85	SER	0	-0.003	-0.027	19.241	-0.080	-0.080	0.000	0.000	0.000	0.000
50	A	86	VAL	0	-0.056	-0.018	17.042	-0.064	-0.064	0.000	0.000	0.000	0.000
51	A	87	ILE	0	0.016	0.009	18.888	-0.066	-0.066	0.000	0.000	0.000	0.000
52	A	88	GLU	-1	-0.827	-0.900	21.916	0.543	0.543	0.000	0.000	0.000	0.000
53	A	89	LYS	1	0.845	0.930	22.257	-0.647	-0.647	0.000	0.000	0.000	0.000
54	A	90	VAL	0	-0.012	0.013	23.331	-0.023	-0.023	0.000	0.000	0.000	0.000
55	A	91	GLU	-1	-0.898	-0.950	25.400	0.308	0.308	0.000	0.000	0.000	0.000
56	A	92	THR	0	0.004	-0.021	28.992	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	93	ASP	-1	-0.845	-0.927	29.219	0.275	0.275	0.000	0.000	0.000	0.000
58	A	94	SER	0	-0.004	0.006	32.713	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	95	ASP	-1	-0.752	-0.853	31.271	0.321	0.321	0.000	0.000	0.000	0.000
60	A	96	ASN	0	-0.015	-0.019	29.698	0.032	0.032	0.000	0.000	0.000	0.000
61	A	97	ASN	0	-0.054	-0.018	29.185	0.021	0.021	0.000	0.000	0.000	0.000
62	A	98	ILE	0	-0.016	-0.008	23.254	0.017	0.017	0.000	0.000	0.000	0.000
63	A	99	TYR	0	-0.042	-0.026	25.514	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	100	SER	0	0.023	-0.014	21.718	0.054	0.054	0.000	0.000	0.000	0.000
65	A	101	SER	0	-0.003	0.003	20.537	-0.021	-0.021	0.000	0.000	0.000	0.000
66	A	102	PRO	0	0.012	0.005	22.750	0.013	0.013	0.000	0.000	0.000	0.000
67	A	103	TYR	0	-0.061	-0.041	19.360	-0.059	-0.059	0.000	0.000	0.000	0.000
68	A	104	LEU	0	-0.058	-0.016	19.302	0.006	0.006	0.000	0.000	0.000	0.000
69	A	105	LYS	1	0.934	0.958	23.339	-0.420	-0.420	0.000	0.000	0.000	0.000
70	A	106	PRO	0	-0.004	0.022	23.853	-0.032	-0.032	0.000	0.000	0.000	0.000
71	A	121	GLN	0	0.010	0.007	32.964	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	122	PRO	0	-0.006	-0.014	28.597	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	123	LYS	1	0.834	0.936	28.449	-0.209	-0.209	0.000	0.000	0.000	0.000
74	A	124	ASN	0	0.022	-0.008	21.440	-0.038	-0.038	0.000	0.000	0.000	0.000
75	A	125	GLN	0	0.009	-0.006	24.527	0.017	0.017	0.000	0.000	0.000	0.000
76	A	126	ALA	0	0.024	0.029	23.927	-0.027	-0.027	0.000	0.000	0.000	0.000
77	A	127	LYS	1	0.869	0.909	25.860	-0.188	-0.188	0.000	0.000	0.000	0.000
78	A	128	ASP	-1	-0.774	-0.873	29.154	0.161	0.161	0.000	0.000	0.000	0.000
79	A	129	TYR	0	-0.030	-0.028	23.754	-0.015	-0.015	0.000	0.000	0.000	0.000
80	A	130	GLU	-1	-0.811	-0.904	23.555	0.273	0.273	0.000	0.000	0.000	0.000
81	A	131	ASN	0	-0.086	-0.049	25.185	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	132	PHE	0	0.010	0.028	17.959	-0.028	-0.028	0.000	0.000	0.000	0.000
83	A	133	LYS	1	0.900	0.956	20.864	-0.354	-0.354	0.000	0.000	0.000	0.000
84	A	134	TYR	0	-0.038	-0.013	17.079	-0.021	-0.021	0.000	0.000	0.000	0.000
85	A	135	VAL	0	0.001	0.006	13.279	0.122	0.122	0.000	0.000	0.000	0.000
86	A	136	TYR	0	-0.055	-0.043	15.567	-0.160	-0.160	0.000	0.000	0.000	0.000
87	A	137	SER	0	0.039	0.001	14.393	0.180	0.180	0.000	0.000	0.000	0.000
88	A	138	GLY	0	0.002	0.014	15.385	-0.170	-0.170	0.000	0.000	0.000	0.000
89	A	139	TRP	0	0.011	0.029	15.982	0.125	0.125	0.000	0.000	0.000	0.000
90	A	140	PHE	0	0.003	-0.011	15.818	-0.070	-0.070	0.000	0.000	0.000	0.000
91	A	141	TYR	0	-0.047	-0.026	19.596	0.057	0.057	0.000	0.000	0.000	0.000
92	A	142	LYS	1	0.876	0.958	22.282	-0.473	-0.473	0.000	0.000	0.000	0.000
93	A	143	HIS	1	0.812	0.880	25.450	-0.334	-0.334	0.000	0.000	0.000	0.000
94	A	144	ALA	0	0.027	0.025	25.198	-0.018	-0.018	0.000	0.000	0.000	0.000
95	A	145	LYS	1	0.868	0.945	27.308	-0.278	-0.278	0.000	0.000	0.000	0.000
96	A	146	ARG	1	0.923	0.972	28.946	-0.196	-0.196	0.000	0.000	0.000	0.000
97	A	147	GLU	-1	-0.796	-0.857	27.483	0.284	0.284	0.000	0.000	0.000	0.000
98	A	148	PHE	0	0.007	-0.018	30.957	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	149	ASN	0	0.005	-0.002	33.019	-0.016	-0.016	0.000	0.000	0.000	0.000
100	A	150	LEU	0	0.069	0.036	34.710	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	151	LYS	1	0.935	0.970	37.030	-0.149	-0.149	0.000	0.000	0.000	0.000
102	A	152	VAL	0	-0.003	0.007	31.086	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	153	GLU	-1	-0.816	-0.878	33.992	0.106	0.106	0.000	0.000	0.000	0.000
104	A	154	PRO	0	-0.017	-0.014	29.735	0.003	0.003	0.000	0.000	0.000	0.000
105	A	155	LYS	1	0.817	0.890	31.598	-0.098	-0.098	0.000	0.000	0.000	0.000
106	A	156	SER	0	-0.031	-0.041	29.424	0.003	0.003	0.000	0.000	0.000	0.000
107	A	157	ALA	0	-0.006	-0.004	30.828	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	158	LYS	1	0.862	0.928	24.728	-0.301	-0.301	0.000	0.000	0.000	0.000
109	A	159	ASN	0	-0.004	-0.004	28.565	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	160	GLY	0	0.078	0.031	26.507	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	161	ASP	-1	-0.803	-0.854	24.475	0.376	0.376	0.000	0.000	0.000	0.000
112	A	162	ASP	-1	-0.781	-0.876	20.316	0.680	0.680	0.000	0.000	0.000	0.000
113	A	163	GLY	0	0.025	-0.002	19.418	-0.033	-0.033	0.000	0.000	0.000	0.000
114	A	164	TYR	0	-0.079	-0.054	12.856	-0.065	-0.065	0.000	0.000	0.000	0.000
115	A	165	ILE	0	-0.010	0.008	12.230	-0.146	-0.146	0.000	0.000	0.000	0.000
116	A	166	PHE	0	0.002	-0.021	11.371	0.282	0.282	0.000	0.000	0.000	0.000
117	A	167	TYR	0	0.026	0.005	6.985	-0.118	-0.118	0.000	0.000	0.000	0.000
118	A	168	HIS	0	-0.038	-0.028	10.431	0.623	0.623	0.000	0.000	0.000	0.000
119	A	169	GLY	0	0.031	0.012	12.270	-0.242	-0.242	0.000	0.000	0.000	0.000
120	A	170	LYS	1	0.855	0.930	13.368	-0.508	-0.508	0.000	0.000	0.000	0.000
121	A	171	GLU	-1	-0.837	-0.926	15.394	0.477	0.477	0.000	0.000	0.000	0.000
122	A	172	PRO	0	-0.017	0.002	10.831	-0.015	-0.015	0.000	0.000	0.000	0.000
123	A	173	SER	0	-0.022	-0.004	12.864	-0.091	-0.091	0.000	0.000	0.000	0.000
124	A	174	ARG	1	0.885	0.919	13.702	-0.216	-0.216	0.000	0.000	0.000	0.000
125	A	175	GLN	0	-0.069	-0.035	16.078	-0.092	-0.092	0.000	0.000	0.000	0.000
126	A	176	LEU	0	0.012	0.025	13.995	0.056	0.056	0.000	0.000	0.000	0.000
127	A	177	PRO	0	0.016	0.004	18.441	-0.033	-0.033	0.000	0.000	0.000	0.000
128	A	178	ALA	0	0.001	0.003	20.297	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	179	SER	0	-0.031	-0.024	22.304	-0.032	-0.032	0.000	0.000	0.000	0.000
130	A	180	GLY	0	-0.021	-0.002	23.673	0.019	0.019	0.000	0.000	0.000	0.000
131	A	181	LYS	1	0.846	0.920	23.071	0.045	0.045	0.000	0.000	0.000	0.000
132	A	182	ILE	0	0.009	0.005	21.892	0.005	0.005	0.000	0.000	0.000	0.000
133	A	183	THR	0	0.011	0.014	22.047	0.006	0.006	0.000	0.000	0.000	0.000
134	A	184	TYR	0	-0.006	-0.018	18.323	0.003	0.003	0.000	0.000	0.000	0.000
135	A	185	LYS	1	0.848	0.930	20.574	-0.190	-0.190	0.000	0.000	0.000	0.000
136	A	186	GLY	0	0.001	-0.005	20.070	0.034	0.034	0.000	0.000	0.000	0.000
137	A	187	VAL	0	-0.047	-0.004	18.347	-0.053	-0.053	0.000	0.000	0.000	0.000
138	A	188	TRP	0	-0.040	-0.035	16.068	0.056	0.056	0.000	0.000	0.000	0.000
139	A	189	HIS	0	-0.007	0.010	15.767	-0.076	-0.076	0.000	0.000	0.000	0.000
140	A	190	PHE	0	0.038	0.014	15.007	0.053	0.053	0.000	0.000	0.000	0.000
141	A	191	ALA	0	0.038	0.013	15.164	0.010	0.010	0.000	0.000	0.000	0.000
142	A	192	THR	0	-0.007	-0.013	15.429	-0.021	-0.021	0.000	0.000	0.000	0.000
143	A	193	ASP	-1	-0.775	-0.832	16.832	0.212	0.212	0.000	0.000	0.000	0.000
144	A	194	THR	0	-0.053	0.007	18.167	0.007	0.007	0.000	0.000	0.000	0.000
145	A	195	LYS	1	0.979	0.985	21.851	-0.060	-0.060	0.000	0.000	0.000	0.000
146	A	196	LYS	1	0.809	0.893	24.388	-0.113	-0.113	0.000	0.000	0.000	0.000
147	A	197	GLY	0	-0.005	0.022	26.378	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	198	GLN	0	-0.018	-0.032	26.545	-0.010	-0.010	0.000	0.000	0.000	0.000
149	A	199	LYS	1	0.821	0.931	21.408	-0.279	-0.279	0.000	0.000	0.000	0.000
150	A	200	PHE	0	0.093	0.039	26.868	0.021	0.021	0.000	0.000	0.000	0.000
151	A	201	ARG	1	0.824	0.916	26.955	-0.066	-0.066	0.000	0.000	0.000	0.000
152	A	202	GLU	-1	-0.795	-0.881	23.700	0.174	0.174	0.000	0.000	0.000	0.000
153	A	203	ILE	0	-0.048	-0.035	23.587	0.020	0.020	0.000	0.000	0.000	0.000
154	A	204	ILE	0	0.030	0.025	27.617	-0.019	-0.019	0.000	0.000	0.000	0.000
155	A	205	GLN	0	0.017	0.003	30.998	0.009	0.009	0.000	0.000	0.000	0.000
156	A	206	PRO	0	0.050	0.046	29.517	0.008	0.008	0.000	0.000	0.000	0.000
157	A	207	SER	0	-0.043	-0.028	31.185	0.004	0.004	0.000	0.000	0.000	0.000
158	A	208	LYS	1	0.777	0.876	28.338	-0.315	-0.315	0.000	0.000	0.000	0.000
159	A	209	SER	0	0.000	0.005	29.346	0.011	0.011	0.000	0.000	0.000	0.000
160	A	210	GLN	0	0.051	0.014	25.273	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	211	GLY	0	-0.007	-0.018	23.111	-0.023	-0.023	0.000	0.000	0.000	0.000
162	A	212	ASP	-1	-0.889	-0.928	24.193	0.147	0.147	0.000	0.000	0.000	0.000
163	A	213	ARG	1	0.894	0.939	25.938	-0.186	-0.186	0.000	0.000	0.000	0.000
164	A	214	TYR	0	-0.015	-0.033	23.055	0.012	0.012	0.000	0.000	0.000	0.000
165	A	215	SER	0	-0.002	0.004	18.335	-0.012	-0.012	0.000	0.000	0.000	0.000
166	A	216	GLY	0	0.018	0.028	20.877	-0.051	-0.051	0.000	0.000	0.000	0.000
167	A	217	PHE	0	-0.007	-0.020	19.148	0.036	0.036	0.000	0.000	0.000	0.000
168	A	218	SER	0	-0.018	-0.013	19.598	-0.056	-0.056	0.000	0.000	0.000	0.000
169	A	219	GLY	0	-0.007	-0.008	21.293	-0.024	-0.024	0.000	0.000	0.000	0.000
170	A	220	ASP	-1	-0.782	-0.865	23.527	0.332	0.332	0.000	0.000	0.000	0.000
171	A	221	ASP	-1	-0.850	-0.914	25.636	0.303	0.303	0.000	0.000	0.000	0.000
172	A	222	GLY	0	0.016	0.007	28.831	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	223	GLU	-1	-0.753	-0.849	24.977	0.265	0.265	0.000	0.000	0.000	0.000
174	A	224	GLU	-1	-0.945	-0.978	28.097	0.204	0.204	0.000	0.000	0.000	0.000
175	A	225	TYR	0	0.020	0.021	29.351	-0.015	-0.015	0.000	0.000	0.000	0.000
176	A	226	SER	0	-0.051	-0.039	26.792	-0.013	-0.013	0.000	0.000	0.000	0.000
177	A	227	ASN	0	-0.030	-0.031	28.897	0.015	0.015	0.000	0.000	0.000	0.000
178	A	228	LYS	1	0.817	0.902	26.226	-0.326	-0.326	0.000	0.000	0.000	0.000
179	A	229	ASN	0	0.065	0.023	29.938	0.019	0.019	0.000	0.000	0.000	0.000
180	A	230	LYS	1	0.871	0.946	33.506	-0.161	-0.161	0.000	0.000	0.000	0.000
181	A	231	SER	0	0.027	0.013	34.757	0.012	0.012	0.000	0.000	0.000	0.000
182	A	232	THR	0	0.034	0.014	36.459	0.005	0.005	0.000	0.000	0.000	0.000
183	A	233	LEU	0	-0.006	0.007	31.713	0.008	0.008	0.000	0.000	0.000	0.000
184	A	234	THR	0	-0.011	-0.015	32.198	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	235	ASP	-1	-0.880	-0.926	35.101	0.081	0.081	0.000	0.000	0.000	0.000
186	A	236	GLY	0	-0.020	-0.009	33.746	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	237	GLN	0	-0.062	-0.052	31.057	0.014	0.014	0.000	0.000	0.000	0.000
188	A	238	GLU	-1	-0.733	-0.841	27.045	0.150	0.150	0.000	0.000	0.000	0.000
189	A	239	GLY	0	-0.019	-0.023	27.877	0.017	0.017	0.000	0.000	0.000	0.000
190	A	240	TYR	0	-0.070	-0.043	27.980	-0.017	-0.017	0.000	0.000	0.000	0.000
191	A	241	GLY	0	0.067	0.032	25.648	0.029	0.029	0.000	0.000	0.000	0.000
192	A	242	PHE	0	0.019	0.004	20.769	-0.038	-0.038	0.000	0.000	0.000	0.000
193	A	243	THR	0	0.029	0.028	21.310	0.041	0.041	0.000	0.000	0.000	0.000
194	A	244	SER	0	-0.038	-0.028	18.421	-0.041	-0.041	0.000	0.000	0.000	0.000
195	A	245	ASN	0	-0.070	-0.069	20.549	0.008	0.008	0.000	0.000	0.000	0.000
196	A	246	LEU	0	0.010	0.008	16.137	-0.032	-0.032	0.000	0.000	0.000	0.000
197	A	247	GLU	-1	-0.833	-0.919	20.013	0.060	0.060	0.000	0.000	0.000	0.000
198	A	248	VAL	0	0.004	0.000	16.950	-0.025	-0.025	0.000	0.000	0.000	0.000
199	A	249	ASP	-1	-0.791	-0.859	19.362	-0.091	-0.091	0.000	0.000	0.000	0.000
200	A	250	PHE	0	0.074	0.009	16.852	-0.037	-0.037	0.000	0.000	0.000	0.000
201	A	251	HIS	0	-0.038	-0.016	19.516	-0.015	-0.015	0.000	0.000	0.000	0.000
202	A	252	ASN	0	-0.041	-0.037	20.176	-0.040	-0.040	0.000	0.000	0.000	0.000
203	A	253	LYS	1	0.825	0.934	14.865	0.114	0.114	0.000	0.000	0.000	0.000
204	A	254	LYS	1	0.869	0.938	15.086	0.288	0.288	0.000	0.000	0.000	0.000
205	A	255	LEU	0	0.008	0.018	12.895	0.067	0.067	0.000	0.000	0.000	0.000
206	A	256	THR	0	0.013	0.010	16.179	-0.064	-0.064	0.000	0.000	0.000	0.000
207	A	257	GLY	0	0.033	0.002	18.606	0.060	0.060	0.000	0.000	0.000	0.000
208	A	258	LYS	1	0.849	0.939	19.991	-0.137	-0.137	0.000	0.000	0.000	0.000
209	A	259	LEU	0	0.018	0.010	15.156	0.050	0.050	0.000	0.000	0.000	0.000
210	A	260	ILE	0	-0.022	-0.017	19.896	-0.038	-0.038	0.000	0.000	0.000	0.000
211	A	261	ARG	1	0.831	0.911	22.908	-0.126	-0.126	0.000	0.000	0.000	0.000
212	A	262	ASN	0	0.026	0.022	25.262	-0.047	-0.047	0.000	0.000	0.000	0.000
213	A	263	ASN	0	0.014	0.006	28.638	0.021	0.021	0.000	0.000	0.000	0.000
214	A	264	ALA	0	-0.010	-0.006	31.204	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	265	ASN	0	-0.068	-0.048	33.797	0.005	0.005	0.000	0.000	0.000	0.000
216	A	266	THR	0	-0.023	-0.023	34.955	0.005	0.005	0.000	0.000	0.000	0.000
217	A	267	ASP	-1	-0.811	-0.879	37.182	0.088	0.088	0.000	0.000	0.000	0.000
218	A	268	ASN	0	-0.042	-0.030	34.584	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	269	ASN	0	0.032	0.017	35.951	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	270	GLN	0	-0.006	-0.001	31.445	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	271	ALA	0	0.066	0.020	32.003	0.007	0.007	0.000	0.000	0.000	0.000
222	A	272	THR	0	0.014	0.029	32.981	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	273	THR	0	-0.054	-0.036	28.035	0.015	0.015	0.000	0.000	0.000	0.000
224	A	274	THR	0	0.022	0.010	26.197	-0.024	-0.024	0.000	0.000	0.000	0.000
225	A	275	GLN	0	-0.006	0.034	22.404	0.004	0.004	0.000	0.000	0.000	0.000
226	A	276	TYR	0	-0.025	-0.044	20.524	-0.008	-0.008	0.000	0.000	0.000	0.000
227	A	277	TYR	0	0.023	0.014	16.124	0.012	0.012	0.000	0.000	0.000	0.000
228	A	278	SER	0	-0.010	-0.001	19.186	0.046	0.046	0.000	0.000	0.000	0.000
229	A	279	LEU	0	-0.048	-0.030	13.989	-0.033	-0.033	0.000	0.000	0.000	0.000
230	A	280	GLU	-1	-0.908	-0.955	15.588	-0.277	-0.277	0.000	0.000	0.000	0.000
231	A	281	ALA	0	0.004	-0.005	11.166	-0.124	-0.124	0.000	0.000	0.000	0.000
232	A	282	GLN	0	-0.017	0.001	10.581	0.211	0.211	0.000	0.000	0.000	0.000
233	A	283	VAL	0	-0.005	-0.008	10.411	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	284	THR	0	-0.035	-0.031	7.741	-0.210	-0.210	0.000	0.000	0.000	0.000
235	A	285	GLY	0	0.056	0.031	8.561	0.133	0.133	0.000	0.000	0.000	0.000
236	A	286	ASN	0	-0.035	-0.028	9.098	0.120	0.120	0.000	0.000	0.000	0.000
237	A	287	ARG	1	0.836	0.914	4.232	-2.810	-2.604	-0.001	-0.021	-0.183	0.000
238	A	288	PHE	0	0.000	0.001	7.636	-0.321	-0.321	0.000	0.000	0.000	0.000
239	A	289	ASN	0	-0.005	-0.003	4.735	-0.288	-0.142	-0.001	-0.004	-0.140	0.000
240	A	290	GLY	0	0.006	-0.002	7.896	0.157	0.157	0.000	0.000	0.000	0.000
241	A	291	LYS	1	0.852	0.931	10.322	0.443	0.443	0.000	0.000	0.000	0.000
242	A	292	ALA	0	0.000	0.023	12.756	0.151	0.151	0.000	0.000	0.000	0.000
243	A	293	THR	0	-0.007	-0.022	14.343	-0.072	-0.072	0.000	0.000	0.000	0.000
244	A	294	ALA	0	0.001	-0.004	17.768	0.054	0.054	0.000	0.000	0.000	0.000
245	A	295	THR	0	-0.030	-0.042	19.591	-0.013	-0.013	0.000	0.000	0.000	0.000
246	A	296	ASP	-1	-0.826	-0.894	23.093	0.009	0.009	0.000	0.000	0.000	0.000
247	A	297	LYS	1	0.907	0.946	20.019	0.249	0.249	0.000	0.000	0.000	0.000
248	A	298	PRO	0	-0.040	-0.020	23.979	0.009	0.009	0.000	0.000	0.000	0.000
249	A	299	GLN	0	0.000	0.012	26.958	-0.023	-0.023	0.000	0.000	0.000	0.000
250	A	300	GLN	0	0.006	-0.014	29.152	-0.016	-0.016	0.000	0.000	0.000	0.000
251	A	301	ASN	0	-0.060	-0.026	26.862	-0.010	-0.010	0.000	0.000	0.000	0.000
252	A	302	SER	0	-0.014	0.000	29.790	0.003	0.003	0.000	0.000	0.000	0.000
253	A	303	GLU	-1	-0.844	-0.926	29.900	-0.031	-0.031	0.000	0.000	0.000	0.000
254	A	304	THR	0	-0.048	-0.039	27.016	-0.006	-0.006	0.000	0.000	0.000	0.000
255	A	305	LYS	1	0.859	0.950	25.940	0.019	0.019	0.000	0.000	0.000	0.000
256	A	306	GLU	-1	-0.905	-0.950	27.190	0.091	0.091	0.000	0.000	0.000	0.000
257	A	307	HIS	0	-0.006	-0.001	23.060	0.037	0.037	0.000	0.000	0.000	0.000
258	A	308	PRO	0	-0.003	-0.001	19.601	-0.023	-0.023	0.000	0.000	0.000	0.000
259	A	309	PHE	0	-0.011	-0.004	17.795	-0.024	-0.024	0.000	0.000	0.000	0.000
260	A	310	VAL	0	-0.003	-0.006	20.117	-0.025	-0.025	0.000	0.000	0.000	0.000
261	A	311	SER	0	-0.003	0.001	17.037	-0.053	-0.053	0.000	0.000	0.000	0.000
262	A	312	ASP	-1	-0.793	-0.888	15.925	-0.244	-0.244	0.000	0.000	0.000	0.000
263	A	313	SER	0	-0.026	-0.026	9.709	-0.037	-0.037	0.000	0.000	0.000	0.000
264	A	314	SER	0	-0.067	-0.063	10.772	-0.009	-0.009	0.000	0.000	0.000	0.000
265	A	315	SER	0	0.061	0.029	5.275	-0.105	-0.105	0.000	0.000	0.000	0.000
266	A	316	LEU	0	-0.033	-0.001	6.046	-0.016	-0.016	0.000	0.000	0.000	0.000
267	A	317	SER	0	0.008	-0.010	4.385	-1.429	-1.250	-0.001	-0.011	-0.168	0.000
268	A	318	GLY	0	0.013	-0.011	6.533	0.646	0.646	0.000	0.000	0.000	0.000
269	A	319	GLY	0	-0.042	-0.004	6.801	0.356	0.356	0.000	0.000	0.000	0.000
270	A	320	PHE	0	0.005	0.008	9.149	-0.048	-0.048	0.000	0.000	0.000	0.000
271	A	321	PHE	0	-0.017	-0.015	9.198	0.082	0.082	0.000	0.000	0.000	0.000
272	A	322	GLY	0	0.041	0.035	14.480	-0.054	-0.054	0.000	0.000	0.000	0.000
273	A	323	PRO	0	-0.043	-0.029	17.865	-0.019	-0.019	0.000	0.000	0.000	0.000
274	A	324	GLN	0	-0.080	-0.058	19.904	-0.069	-0.069	0.000	0.000	0.000	0.000
275	A	325	GLY	0	0.081	0.051	16.415	-0.030	-0.030	0.000	0.000	0.000	0.000
276	A	326	GLU	-1	-0.817	-0.880	17.199	0.312	0.312	0.000	0.000	0.000	0.000
277	A	327	GLU	-1	-0.750	-0.876	17.042	0.551	0.551	0.000	0.000	0.000	0.000
278	A	328	LEU	0	-0.014	0.002	12.998	0.028	0.028	0.000	0.000	0.000	0.000
279	A	329	GLY	0	0.011	-0.002	11.567	-0.045	-0.045	0.000	0.000	0.000	0.000
280	A	330	PHE	0	-0.039	-0.020	8.922	0.083	0.083	0.000	0.000	0.000	0.000
281	A	331	ARG	1	0.820	0.903	2.056	-22.119	-25.846	13.619	-4.339	-5.553	0.035
282	A	332	PHE	0	-0.011	0.001	7.137	-0.464	-0.464	0.000	0.000	0.000	0.000
283	A	333	LEU	0	0.043	0.028	7.806	0.422	0.422	0.000	0.000	0.000	0.000
284	A	334	SER	0	-0.035	-0.028	9.256	-0.281	-0.281	0.000	0.000	0.000	0.000
285	A	335	ASP	-1	-0.728	-0.853	12.028	-0.911	-0.911	0.000	0.000	0.000	0.000
286	A	336	ASP	-1	-0.840	-0.891	13.423	-0.097	-0.097	0.000	0.000	0.000	0.000
287	A	337	GLN	0	-0.022	-0.019	11.144	0.114	0.114	0.000	0.000	0.000	0.000
288	A	338	LYS	1	0.730	0.840	13.748	0.023	0.023	0.000	0.000	0.000	0.000
289	A	339	VAL	0	-0.011	-0.013	14.571	0.094	0.094	0.000	0.000	0.000	0.000
290	A	340	ALA	0	0.013	0.031	10.609	-0.094	-0.094	0.000	0.000	0.000	0.000
291	A	341	VAL	0	-0.020	-0.022	10.813	0.017	0.017	0.000	0.000	0.000	0.000
292	A	342	VAL	0	-0.013	-0.001	9.715	0.181	0.181	0.000	0.000	0.000	0.000
293	A	343	GLY	0	0.040	0.002	11.961	-0.224	-0.224	0.000	0.000	0.000	0.000
294	A	344	SER	0	-0.016	0.019	13.295	0.201	0.201	0.000	0.000	0.000	0.000
295	A	345	ALA	0	-0.040	-0.016	15.547	-0.090	-0.090	0.000	0.000	0.000	0.000
296	A	346	LYS	1	0.790	0.880	17.680	-0.267	-0.267	0.000	0.000	0.000	0.000
297	A	347	THR	0	0.050	0.022	20.585	-0.046	-0.046	0.000	0.000	0.000	0.000
298	A	348	LYS	1	0.878	0.936	23.577	-0.152	-0.152	0.000	0.000	0.000	0.000
299	A	349	ASP	-1	-0.835	-0.887	27.282	0.265	0.265	0.000	0.000	0.000	0.000
300	A	350	LYS	1	0.877	0.942	28.927	-0.181	-0.181	0.000	0.000	0.000	0.000
301	A	380	LYS	1	0.777	0.850	24.658	0.038	0.038	0.000	0.000	0.000	0.000
302	A	381	LEU	0	0.035	0.028	22.588	-0.006	-0.006	0.000	0.000	0.000	0.000
303	A	382	THR	0	-0.023	-0.037	19.088	-0.025	-0.025	0.000	0.000	0.000	0.000
304	A	383	THR	0	0.031	0.014	18.509	0.022	0.022	0.000	0.000	0.000	0.000
305	A	384	VAL	0	0.001	-0.001	13.321	-0.038	-0.038	0.000	0.000	0.000	0.000
306	A	385	LEU	0	-0.045	-0.014	11.031	-0.064	-0.064	0.000	0.000	0.000	0.000
307	A	386	ASP	-1	-0.804	-0.835	14.538	-0.046	-0.046	0.000	0.000	0.000	0.000
308	A	387	ALA	0	0.027	-0.009	14.092	-0.050	-0.050	0.000	0.000	0.000	0.000
309	A	388	VAL	0	-0.059	-0.018	16.233	0.059	0.059	0.000	0.000	0.000	0.000
310	A	389	GLU	-1	-0.739	-0.840	19.562	0.074	0.074	0.000	0.000	0.000	0.000
311	A	390	LEU	0	-0.024	-0.013	21.823	0.019	0.019	0.000	0.000	0.000	0.000
312	A	391	LYS	1	0.880	0.921	24.395	-0.127	-0.127	0.000	0.000	0.000	0.000
313	A	392	LEU	0	0.010	0.013	27.460	-0.007	-0.007	0.000	0.000	0.000	0.000
314	A	393	GLY	0	0.015	0.000	30.231	0.005	0.005	0.000	0.000	0.000	0.000
315	A	394	ASP	-1	-0.874	-0.933	30.412	0.076	0.076	0.000	0.000	0.000	0.000
316	A	395	LYS	1	0.882	0.939	31.013	-0.066	-0.066	0.000	0.000	0.000	0.000
317	A	396	LYS	1	0.765	0.876	28.867	-0.091	-0.091	0.000	0.000	0.000	0.000
318	A	397	VAL	0	0.010	0.011	24.871	0.006	0.006	0.000	0.000	0.000	0.000
319	A	398	GLN	0	0.008	0.000	22.786	0.009	0.009	0.000	0.000	0.000	0.000
320	A	399	LYS	1	0.930	0.952	19.452	-0.145	-0.145	0.000	0.000	0.000	0.000
321	A	400	LEU	0	0.050	0.053	15.811	0.045	0.045	0.000	0.000	0.000	0.000
322	A	401	ASP	-1	-0.802	-0.881	12.887	0.494	0.494	0.000	0.000	0.000	0.000
323	A	402	ASN	0	0.005	-0.024	9.688	-0.096	-0.096	0.000	0.000	0.000	0.000
324	A	403	PHE	0	0.003	-0.003	5.726	0.268	0.268	0.000	0.000	0.000	0.000
325	A	404	SER	0	0.015	0.007	5.794	0.112	0.112	0.000	0.000	0.000	0.000
326	A	405	ASN	0	0.028	0.009	4.323	0.007	0.105	-0.001	-0.006	-0.090	0.000
327	A	406	ALA	0	0.029	0.019	7.409	0.108	0.108	0.000	0.000	0.000	0.000
328	A	407	ALA	0	0.009	0.005	8.947	0.144	0.144	0.000	0.000	0.000	0.000
329	A	408	GLN	0	-0.039	-0.021	4.563	0.301	0.333	-0.001	-0.035	0.004	0.000
330	A	409	LEU	0	0.015	0.023	9.175	0.141	0.141	0.000	0.000	0.000	0.000
331	A	410	VAL	0	-0.023	-0.015	10.280	0.034	0.034	0.000	0.000	0.000	0.000
332	A	411	VAL	0	0.024	0.008	13.023	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	412	ASP	-1	-0.785	-0.866	15.789	0.317	0.317	0.000	0.000	0.000	0.000
334	A	413	GLY	0	0.012	0.015	13.941	0.050	0.050	0.000	0.000	0.000	0.000
335	A	414	ILE	0	-0.061	-0.022	12.351	0.210	0.210	0.000	0.000	0.000	0.000
336	A	415	MET	0	-0.025	-0.017	7.419	-0.130	-0.130	0.000	0.000	0.000	0.000
337	A	416	ILE	0	0.022	0.005	10.665	0.043	0.043	0.000	0.000	0.000	0.000
338	A	417	PRO	0	0.005	0.014	9.948	-0.144	-0.144	0.000	0.000	0.000	0.000
339	A	418	LEU	0	0.021	0.006	11.310	0.119	0.119	0.000	0.000	0.000	0.000
340	A	419	LEU	0	-0.007	-0.002	11.694	0.057	0.057	0.000	0.000	0.000	0.000
341	A	420	PRO	0	0.003	0.006	12.825	0.066	0.066	0.000	0.000	0.000	0.000
342	A	439	ALA	0	0.034	0.003	23.303	0.007	0.007	0.000	0.000	0.000	0.000
343	A	440	PHE	0	0.000	0.025	22.875	-0.038	-0.038	0.000	0.000	0.000	0.000
344	A	441	THR	0	0.039	0.014	22.056	-0.024	-0.024	0.000	0.000	0.000	0.000
345	A	442	ARG	1	0.858	0.939	15.258	0.410	0.410	0.000	0.000	0.000	0.000
346	A	443	LYS	1	0.917	0.956	21.822	0.089	0.089	0.000	0.000	0.000	0.000
347	A	444	PHE	0	-0.074	-0.035	15.699	-0.019	-0.019	0.000	0.000	0.000	0.000
348	A	445	ASP	-1	-0.754	-0.873	21.420	0.069	0.069	0.000	0.000	0.000	0.000
349	A	446	HIS	0	0.000	-0.002	13.775	-0.068	-0.068	0.000	0.000	0.000	0.000
350	A	447	THR	0	0.031	0.011	18.793	0.032	0.032	0.000	0.000	0.000	0.000
351	A	448	PRO	0	-0.043	0.001	15.506	0.024	0.024	0.000	0.000	0.000	0.000
352	A	479	LYS	1	0.839	0.899	20.736	-0.197	-0.197	0.000	0.000	0.000	0.000
353	A	480	THR	0	-0.019	-0.023	21.436	-0.017	-0.017	0.000	0.000	0.000	0.000
354	A	481	TYR	0	-0.067	-0.068	19.288	0.003	0.003	0.000	0.000	0.000	0.000
355	A	482	GLU	-1	-0.855	-0.897	21.021	-0.046	-0.046	0.000	0.000	0.000	0.000
356	A	483	VAL	0	-0.013	-0.007	17.582	0.006	0.006	0.000	0.000	0.000	0.000
357	A	484	GLU	-1	-0.787	-0.871	20.993	-0.136	-0.136	0.000	0.000	0.000	0.000
358	A	485	VAL	0	-0.014	-0.001	16.673	0.007	0.007	0.000	0.000	0.000	0.000
359	A	486	CYS	0	-0.020	-0.004	18.878	-0.003	-0.003	0.000	0.000	0.000	0.000
360	A	488	SER	0	-0.008	-0.028	18.406	-0.048	-0.048	0.000	0.000	0.000	0.000
361	A	489	ASN	0	0.034	0.012	19.327	-0.036	-0.036	0.000	0.000	0.000	0.000
362	A	490	LEU	0	-0.040	-0.005	17.945	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	491	ASN	0	-0.068	-0.038	14.364	-0.069	-0.069	0.000	0.000	0.000	0.000
364	A	492	TYR	0	0.002	0.005	11.990	-0.114	-0.114	0.000	0.000	0.000	0.000
365	A	493	LEU	0	-0.034	0.007	13.821	0.050	0.050	0.000	0.000	0.000	0.000
366	A	494	LYS	1	0.792	0.891	13.450	0.591	0.591	0.000	0.000	0.000	0.000
367	A	495	TYR	0	0.022	0.005	16.663	0.045	0.045	0.000	0.000	0.000	0.000
368	A	496	GLY	0	0.025	0.004	19.572	-0.025	-0.025	0.000	0.000	0.000	0.000
369	A	497	MET	0	0.009	0.021	21.676	0.024	0.024	0.000	0.000	0.000	0.000
370	A	498	LEU	0	-0.023	-0.015	19.557	-0.021	-0.021	0.000	0.000	0.000	0.000
371	A	499	THR	0	-0.011	-0.011	22.667	0.020	0.020	0.000	0.000	0.000	0.000
372	A	500	ARG	1	0.805	0.905	21.158	-0.159	-0.159	0.000	0.000	0.000	0.000
373	A	501	LYS	1	0.818	0.905	24.576	-0.043	-0.043	0.000	0.000	0.000	0.000
374	A	502	ASN	0	0.037	0.024	26.134	0.037	0.037	0.000	0.000	0.000	0.000
375	A	523	VAL	0	-0.007	-0.004	29.186	0.001	0.001	0.000	0.000	0.000	0.000
376	A	524	GLU	-1	-0.861	-0.922	25.825	0.157	0.157	0.000	0.000	0.000	0.000
377	A	525	GLN	0	0.000	-0.025	26.967	-0.017	-0.017	0.000	0.000	0.000	0.000
378	A	526	SER	0	-0.064	-0.052	23.695	0.003	0.003	0.000	0.000	0.000	0.000
379	A	527	MET	0	-0.003	0.021	23.887	-0.021	-0.021	0.000	0.000	0.000	0.000
380	A	528	PHE	0	-0.010	-0.003	16.187	0.026	0.026	0.000	0.000	0.000	0.000
381	A	529	LEU	0	0.000	0.001	18.093	-0.026	-0.026	0.000	0.000	0.000	0.000
382	A	530	GLN	0	-0.034	-0.031	11.455	0.141	0.141	0.000	0.000	0.000	0.000
383	A	531	GLY	0	0.027	0.010	14.472	-0.058	-0.058	0.000	0.000	0.000	0.000
384	A	532	GLU	-1	-0.827	-0.907	9.851	-0.911	-0.911	0.000	0.000	0.000	0.000
385	A	533	ARG	1	0.773	0.853	12.914	0.081	0.081	0.000	0.000	0.000	0.000
386	A	534	THR	0	-0.044	-0.023	15.401	-0.020	-0.020	0.000	0.000	0.000	0.000
387	A	535	ASP	-1	-0.783	-0.913	17.093	-0.149	-0.149	0.000	0.000	0.000	0.000
388	A	536	GLU	-1	-0.752	-0.842	18.502	-0.064	-0.064	0.000	0.000	0.000	0.000
389	A	537	LYS	1	0.767	0.866	21.570	0.107	0.107	0.000	0.000	0.000	0.000
390	A	538	GLU	-1	-0.838	-0.894	19.649	-0.302	-0.302	0.000	0.000	0.000	0.000
391	A	539	ILE	0	-0.005	0.016	22.248	-0.020	-0.020	0.000	0.000	0.000	0.000
392	A	540	PRO	0	-0.035	-0.018	24.036	0.004	0.004	0.000	0.000	0.000	0.000
393	A	541	SER	0	-0.032	-0.034	26.982	0.017	0.017	0.000	0.000	0.000	0.000
394	A	542	GLU	-1	-0.829	-0.882	28.187	-0.214	-0.214	0.000	0.000	0.000	0.000
395	A	543	GLN	0	0.003	-0.016	31.982	0.006	0.006	0.000	0.000	0.000	0.000
396	A	544	ASN	0	-0.042	-0.029	34.173	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	545	ILE	0	0.003	0.024	28.010	-0.007	-0.007	0.000	0.000	0.000	0.000
398	A	546	VAL	0	0.007	0.002	31.182	0.007	0.007	0.000	0.000	0.000	0.000
399	A	547	TYR	0	-0.039	-0.042	23.835	-0.009	-0.009	0.000	0.000	0.000	0.000
400	A	548	ARG	1	0.926	0.958	27.511	0.174	0.174	0.000	0.000	0.000	0.000
401	A	549	GLY	0	0.007	0.003	26.166	-0.025	-0.025	0.000	0.000	0.000	0.000
402	A	550	SER	0	-0.031	-0.014	26.104	0.019	0.019	0.000	0.000	0.000	0.000
403	A	551	TRP	0	-0.003	-0.018	26.404	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	552	TYR	0	-0.036	-0.004	23.311	-0.005	-0.005	0.000	0.000	0.000	0.000
405	A	553	GLY	0	0.026	-0.019	27.449	0.004	0.004	0.000	0.000	0.000	0.000
406	A	554	TYR	0	-0.003	0.003	30.324	0.001	0.001	0.000	0.000	0.000	0.000
407	A	555	ILE	0	-0.004	-0.003	33.118	0.002	0.002	0.000	0.000	0.000	0.000
408	A	556	ALA	0	0.031	0.008	36.534	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	557	ASN	0	-0.008	-0.010	39.517	0.003	0.003	0.000	0.000	0.000	0.000
410	A	558	ASP	-1	-0.779	-0.878	40.999	0.017	0.017	0.000	0.000	0.000	0.000
411	A	559	LYS	1	0.797	0.898	43.186	-0.005	-0.005	0.000	0.000	0.000	0.000
412	A	560	SER	0	-0.059	-0.014	45.277	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	561	THR	0	0.052	0.018	43.146	0.001	0.001	0.000	0.000	0.000	0.000
414	A	562	SER	0	-0.026	-0.018	37.757	0.003	0.003	0.000	0.000	0.000	0.000
415	A	563	TRP	0	0.007	0.021	34.058	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	564	SER	0	0.011	-0.014	32.439	0.006	0.006	0.000	0.000	0.000	0.000
417	A	565	GLY	0	-0.019	0.011	32.309	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	566	ASN	0	-0.050	-0.054	27.950	0.009	0.009	0.000	0.000	0.000	0.000
419	A	567	ALA	0	0.004	0.007	25.091	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	568	SER	0	-0.015	-0.023	27.187	-0.005	-0.005	0.000	0.000	0.000	0.000
421	A	569	ASN	0	0.010	-0.003	27.798	-0.002	-0.002	0.000	0.000	0.000	0.000
422	A	570	ALA	0	0.018	0.020	29.750	0.001	0.001	0.000	0.000	0.000	0.000
423	A	571	THR	0	0.002	-0.012	33.410	0.003	0.003	0.000	0.000	0.000	0.000
424	A	572	SER	0	-0.023	-0.010	35.936	0.000	0.000	0.000	0.000	0.000	0.000
425	A	573	GLY	0	0.057	0.037	33.695	0.008	0.008	0.000	0.000	0.000	0.000
426	A	574	ASN	0	0.028	0.003	30.293	0.011	0.011	0.000	0.000	0.000	0.000
427	A	575	ARG	1	0.825	0.928	30.762	0.090	0.090	0.000	0.000	0.000	0.000
428	A	576	ALA	0	0.012	-0.001	28.713	0.012	0.012	0.000	0.000	0.000	0.000
429	A	577	GLU	-1	-0.886	-0.937	30.550	-0.136	-0.136	0.000	0.000	0.000	0.000
430	A	578	PHE	0	0.039	0.017	28.071	0.008	0.008	0.000	0.000	0.000	0.000
431	A	579	THR	0	0.009	0.002	31.076	-0.014	-0.014	0.000	0.000	0.000	0.000
432	A	580	VAL	0	-0.011	-0.008	28.207	0.010	0.010	0.000	0.000	0.000	0.000
433	A	581	ASN	0	-0.002	0.004	31.555	-0.013	-0.013	0.000	0.000	0.000	0.000
434	A	582	PHE	0	0.095	0.047	25.821	0.010	0.010	0.000	0.000	0.000	0.000
435	A	583	ALA	0	0.050	0.035	31.530	0.005	0.005	0.000	0.000	0.000	0.000
436	A	584	ASP	-1	-0.813	-0.904	33.934	-0.074	-0.074	0.000	0.000	0.000	0.000
437	A	585	LYS	1	0.769	0.879	31.086	0.089	0.089	0.000	0.000	0.000	0.000
438	A	586	LYS	1	0.876	0.944	32.733	0.085	0.085	0.000	0.000	0.000	0.000
439	A	587	ILE	0	-0.017	-0.004	28.062	-0.013	-0.013	0.000	0.000	0.000	0.000
440	A	588	THR	0	0.045	0.031	31.939	0.010	0.010	0.000	0.000	0.000	0.000
441	A	589	GLY	0	0.016	0.003	32.606	-0.012	-0.012	0.000	0.000	0.000	0.000
442	A	590	THR	0	-0.040	-0.019	33.393	0.014	0.014	0.000	0.000	0.000	0.000
443	A	591	LEU	0	-0.004	-0.004	29.444	-0.012	-0.012	0.000	0.000	0.000	0.000
444	A	592	THR	0	-0.009	-0.008	33.383	0.011	0.011	0.000	0.000	0.000	0.000
445	A	593	ALA	0	0.022	0.014	34.432	-0.008	-0.008	0.000	0.000	0.000	0.000
446	A	594	ASP	-1	-0.845	-0.935	34.911	-0.090	-0.090	0.000	0.000	0.000	0.000
447	A	595	ASN	0	-0.061	-0.038	36.458	0.006	0.006	0.000	0.000	0.000	0.000
448	A	596	ARG	1	0.817	0.944	39.174	0.060	0.060	0.000	0.000	0.000	0.000
449	A	597	GLN	0	0.003	-0.008	40.263	-0.010	-0.010	0.000	0.000	0.000	0.000
450	A	598	GLU	-1	-0.889	-0.931	41.880	-0.051	-0.051	0.000	0.000	0.000	0.000
451	A	599	ALA	0	0.006	-0.002	38.775	-0.003	-0.003	0.000	0.000	0.000	0.000
452	A	600	THR	0	-0.036	-0.015	36.399	0.004	0.004	0.000	0.000	0.000	0.000
453	A	601	PHE	0	0.025	-0.009	33.839	0.008	0.008	0.000	0.000	0.000	0.000
454	A	602	THR	0	-0.012	0.013	36.084	-0.007	-0.007	0.000	0.000	0.000	0.000
455	A	603	ILE	0	-0.004	-0.018	30.777	0.007	0.007	0.000	0.000	0.000	0.000
456	A	604	ASP	-1	-0.825	-0.898	34.438	-0.068	-0.068	0.000	0.000	0.000	0.000
457	A	605	GLY	0	0.011	-0.008	32.238	0.009	0.009	0.000	0.000	0.000	0.000
458	A	606	ASN	0	-0.038	-0.017	32.036	-0.009	-0.009	0.000	0.000	0.000	0.000
459	A	607	ILE	0	-0.010	0.000	26.991	0.002	0.002	0.000	0.000	0.000	0.000
460	A	608	LYS	1	0.857	0.899	27.348	0.037	0.037	0.000	0.000	0.000	0.000
461	A	609	ASP	-1	-0.795	-0.867	23.971	-0.046	-0.046	0.000	0.000	0.000	0.000
462	A	610	ASN	0	0.010	0.011	18.872	0.011	0.011	0.000	0.000	0.000	0.000
463	A	611	GLY	0	0.020	-0.010	21.938	-0.017	-0.017	0.000	0.000	0.000	0.000
464	A	612	PHE	0	-0.052	-0.025	23.841	-0.003	-0.003	0.000	0.000	0.000	0.000
465	A	613	GLU	-1	-0.852	-0.893	26.645	-0.012	-0.012	0.000	0.000	0.000	0.000
466	A	614	GLY	0	0.053	0.017	29.410	-0.006	-0.006	0.000	0.000	0.000	0.000
467	A	615	THR	0	-0.070	-0.016	32.578	0.009	0.009	0.000	0.000	0.000	0.000
468	A	616	ALA	0	0.020	0.009	32.712	-0.009	-0.009	0.000	0.000	0.000	0.000
469	A	617	LYS	1	0.837	0.929	34.849	0.052	0.052	0.000	0.000	0.000	0.000
470	A	618	THR	0	0.001	-0.003	38.170	-0.005	-0.005	0.000	0.000	0.000	0.000
471	A	619	ALA	0	0.044	0.030	40.019	0.001	0.001	0.000	0.000	0.000	0.000
472	A	620	GLU	-1	-0.936	-0.970	43.050	-0.031	-0.031	0.000	0.000	0.000	0.000
473	A	621	SER	0	-0.041	-0.026	46.139	0.004	0.004	0.000	0.000	0.000	0.000
474	A	622	GLY	0	-0.041	-0.023	44.430	0.004	0.004	0.000	0.000	0.000	0.000
475	A	623	PHE	0	0.039	0.012	38.965	-0.001	-0.001	0.000	0.000	0.000	0.000
476	A	624	ASP	-1	-0.831	-0.941	42.714	-0.025	-0.025	0.000	0.000	0.000	0.000
477	A	625	LEU	0	-0.047	-0.005	40.216	-0.005	-0.005	0.000	0.000	0.000	0.000
478	A	626	ASP	-1	-0.814	-0.910	41.698	-0.035	-0.035	0.000	0.000	0.000	0.000
479	A	627	GLN	0	0.005	-0.001	44.318	-0.001	-0.001	0.000	0.000	0.000	0.000
480	A	628	SER	0	-0.031	-0.022	46.271	-0.001	-0.001	0.000	0.000	0.000	0.000
481	A	629	ASN	0	-0.032	0.003	48.380	0.005	0.005	0.000	0.000	0.000	0.000
482	A	630	THR	0	0.012	0.014	50.295	-0.001	-0.001	0.000	0.000	0.000	0.000
483	A	631	THR	0	-0.059	-0.053	52.303	0.003	0.003	0.000	0.000	0.000	0.000
484	A	632	ARG	1	0.970	0.982	52.178	0.007	0.007	0.000	0.000	0.000	0.000
485	A	633	THR	0	-0.034	-0.028	50.532	0.002	0.002	0.000	0.000	0.000	0.000
486	A	634	PRO	0	-0.013	0.023	45.830	0.002	0.002	0.000	0.000	0.000	0.000
487	A	635	LYS	1	0.874	0.916	45.425	0.026	0.026	0.000	0.000	0.000	0.000
488	A	636	ALA	0	-0.004	0.015	40.667	0.004	0.004	0.000	0.000	0.000	0.000
489	A	637	TYR	0	0.014	0.013	42.817	-0.004	-0.004	0.000	0.000	0.000	0.000
490	A	638	ILE	0	-0.024	0.005	36.518	0.005	0.005	0.000	0.000	0.000	0.000
491	A	639	THR	0	0.044	0.036	40.004	-0.004	-0.004	0.000	0.000	0.000	0.000
492	A	640	ASP	-1	-0.838	-0.949	37.922	-0.028	-0.028	0.000	0.000	0.000	0.000
493	A	641	ALA	0	-0.001	0.018	33.731	0.007	0.007	0.000	0.000	0.000	0.000
494	A	642	LYS	1	0.789	0.871	31.748	0.007	0.007	0.000	0.000	0.000	0.000
495	A	643	VAL	0	-0.039	-0.002	28.268	0.003	0.003	0.000	0.000	0.000	0.000
496	A	644	GLN	0	-0.027	-0.017	25.145	0.000	0.000	0.000	0.000	0.000	0.000
497	A	645	GLY	0	0.063	0.021	22.900	-0.008	-0.008	0.000	0.000	0.000	0.000
498	A	646	GLY	0	-0.015	0.001	21.358	0.019	0.019	0.000	0.000	0.000	0.000
499	A	647	PHE	0	0.007	0.009	21.073	-0.012	-0.012	0.000	0.000	0.000	0.000
500	A	648	TYR	0	-0.038	-0.043	16.179	0.001	0.001	0.000	0.000	0.000	0.000
501	A	649	GLY	0	0.064	0.024	14.928	-0.008	-0.008	0.000	0.000	0.000	0.000
502	A	650	PRO	0	-0.037	-0.011	15.189	0.065	0.065	0.000	0.000	0.000	0.000
503	A	651	LYS	1	0.853	0.902	17.417	0.294	0.294	0.000	0.000	0.000	0.000
504	A	652	ALA	0	0.026	0.022	20.329	0.022	0.022	0.000	0.000	0.000	0.000
505	A	653	GLU	-1	-0.808	-0.895	18.400	-0.510	-0.510	0.000	0.000	0.000	0.000
506	A	654	GLU	-1	-0.707	-0.847	17.272	-0.496	-0.496	0.000	0.000	0.000	0.000
507	A	655	LEU	0	-0.020	0.003	20.808	0.012	0.012	0.000	0.000	0.000	0.000
508	A	656	GLY	0	0.044	0.003	21.869	-0.012	-0.012	0.000	0.000	0.000	0.000
509	A	657	GLY	0	0.024	0.013	22.722	0.010	0.010	0.000	0.000	0.000	0.000
510	A	658	TRP	0	-0.024	-0.008	20.974	-0.007	-0.007	0.000	0.000	0.000	0.000
511	A	659	PHE	0	0.026	0.002	25.754	0.007	0.007	0.000	0.000	0.000	0.000
512	A	660	ALA	0	0.010	0.002	29.035	-0.003	-0.003	0.000	0.000	0.000	0.000
513	A	661	TYR	0	-0.059	-0.021	31.248	0.002	0.002	0.000	0.000	0.000	0.000
514	A	662	PRO	0	0.087	0.036	35.062	-0.002	-0.002	0.000	0.000	0.000	0.000
515	A	663	GLY	0	0.054	0.020	33.635	0.003	0.003	0.000	0.000	0.000	0.000
516	A	664	ASP	-1	-0.867	-0.917	33.110	0.076	0.076	0.000	0.000	0.000	0.000
517	A	674	SER	0	-0.018	-0.019	45.675	0.001	0.001	0.000	0.000	0.000	0.000
518	A	675	GLY	0	0.010	-0.002	44.937	-0.004	-0.004	0.000	0.000	0.000	0.000
519	A	676	ASN	0	-0.023	-0.014	43.168	0.001	0.001	0.000	0.000	0.000	0.000
520	A	677	SER	0	-0.025	-0.001	40.971	-0.001	-0.001	0.000	0.000	0.000	0.000
521	A	678	SER	0	0.031	0.007	37.108	0.003	0.003	0.000	0.000	0.000	0.000
522	A	679	ALA	0	-0.011	-0.014	34.440	-0.007	-0.007	0.000	0.000	0.000	0.000
523	A	680	THR	0	-0.050	-0.026	28.440	0.010	0.010	0.000	0.000	0.000	0.000
524	A	681	VAL	0	0.000	0.012	28.453	-0.007	-0.007	0.000	0.000	0.000	0.000
525	A	682	VAL	0	-0.024	-0.009	22.974	0.007	0.007	0.000	0.000	0.000	0.000
526	A	683	PHE	0	0.023	0.005	24.460	-0.007	-0.007	0.000	0.000	0.000	0.000
527	A	684	GLY	0	0.025	0.001	22.113	-0.005	-0.005	0.000	0.000	0.000	0.000
528	A	685	ALA	0	-0.030	-0.014	23.080	0.003	0.003	0.000	0.000	0.000	0.000
529	A	686	LYS	1	0.806	0.903	19.254	0.445	0.445	0.000	0.000	0.000	0.000
530	A	687	ARG	1	0.836	0.902	23.653	0.281	0.281	0.000	0.000	0.000	0.000
531	A	688	GLN	0	-0.057	-0.020	25.632	-0.021	-0.021	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:37:GLN)