FMO DATABASE

FMODB ID: V5VJ1

Calculation Name: 5WWT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5WWT

Chain ID: A

ChEMBL ID:

UniProt ID: Q8TEA1

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	465
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8685482.420777
FMO2-HF: Nuclear repulsion	8504143.068144
FMO2-HF: Total energy	-181339.352633
FMO2-MP2: Total energy	-181862.726282

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:2:SER)

Summations of interaction energy for fragment #1(A:2:SER)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-54.51	-42.367	9.583	-10.151	-11.574	-0.074

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.026 / q_NPA : -0.029

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	4	PHE	0	0.016	0.007	3.615	-0.105	1.612	-0.001	-0.752	-0.964	0.001
4	A	5	PRO	0	0.013	-0.001	4.271	2.347	2.406	-0.001	-0.023	-0.035	0.000
5	A	6	LYS	1	0.894	0.942	6.741	-1.289	-1.289	0.000	0.000	0.000	0.000
6	A	7	ILE	0	-0.009	0.015	8.518	-0.264	-0.264	0.000	0.000	0.000	0.000
7	A	8	SER	0	-0.076	-0.047	11.086	-0.020	-0.020	0.000	0.000	0.000	0.000
8	A	9	LEU	0	0.050	0.022	14.160	-0.123	-0.123	0.000	0.000	0.000	0.000
9	A	10	ARG	1	0.898	0.956	16.999	-0.194	-0.194	0.000	0.000	0.000	0.000
10	A	11	PRO	0	0.078	0.028	20.105	0.017	0.017	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.867	-0.924	21.385	0.241	0.241	0.000	0.000	0.000	0.000
12	A	13	VAL	0	0.023	0.007	19.160	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.849	-0.910	15.544	0.828	0.828	0.000	0.000	0.000	0.000
14	A	15	ASN	0	-0.044	-0.057	18.816	0.042	0.042	0.000	0.000	0.000	0.000
15	A	16	TYR	0	0.051	0.037	21.762	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	17	LEU	0	0.004	-0.008	17.016	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	18	LYS	1	0.951	0.989	19.333	-0.530	-0.530	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.961	-0.993	20.227	0.271	0.271	0.000	0.000	0.000	0.000
19	A	20	GLY	0	-0.039	-0.006	22.639	-0.022	-0.022	0.000	0.000	0.000	0.000
20	A	21	PHE	0	-0.002	-0.019	17.702	-0.016	-0.016	0.000	0.000	0.000	0.000
21	A	22	MET	0	-0.069	-0.014	20.333	0.028	0.028	0.000	0.000	0.000	0.000
22	A	23	ASN	0	0.030	0.019	22.769	-0.031	-0.031	0.000	0.000	0.000	0.000
23	A	24	LYS	1	1.003	0.969	26.157	-0.167	-0.167	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.837	-0.906	27.766	0.171	0.171	0.000	0.000	0.000	0.000
25	A	26	ILE	0	0.009	0.002	21.450	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	27	VAL	0	-0.036	-0.014	24.369	0.017	0.017	0.000	0.000	0.000	0.000
27	A	28	THR	0	-0.045	-0.032	25.436	0.001	0.001	0.000	0.000	0.000	0.000
28	A	29	ALA	0	-0.046	-0.021	25.785	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.023	-0.005	19.972	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	31	GLY	0	0.023	0.030	22.988	0.020	0.020	0.000	0.000	0.000	0.000
31	A	32	LYS	1	0.938	0.950	21.971	-0.347	-0.347	0.000	0.000	0.000	0.000
32	A	33	GLN	0	0.024	-0.001	20.166	0.040	0.040	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.874	-0.906	16.860	0.703	0.703	0.000	0.000	0.000	0.000
34	A	35	ALA	0	0.053	0.017	16.934	0.075	0.075	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.933	-0.977	16.528	0.776	0.776	0.000	0.000	0.000	0.000
36	A	37	ARG	1	0.933	0.961	11.930	-0.864	-0.864	0.000	0.000	0.000	0.000
37	A	38	LYS	1	0.933	1.006	12.339	-0.310	-0.310	0.000	0.000	0.000	0.000
38	A	39	PHE	0	0.014	0.004	12.893	0.059	0.059	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.856	-0.944	11.421	1.327	1.327	0.000	0.000	0.000	0.000
40	A	41	THR	0	-0.065	-0.058	7.743	0.461	0.461	0.000	0.000	0.000	0.000
41	A	42	LEU	0	0.012	0.003	8.385	0.153	0.153	0.000	0.000	0.000	0.000
42	A	43	LEU	0	-0.016	-0.012	9.764	-0.065	-0.065	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.888	0.959	2.674	-21.586	-21.630	3.563	-1.585	-1.934	0.019
44	A	45	HIS	0	0.003	-0.014	5.134	0.596	0.667	-0.001	0.000	-0.069	0.000
45	A	46	LEU	0	-0.004	0.007	6.637	-0.552	-0.552	0.000	0.000	0.000	0.000
46	A	47	SER	0	-0.019	-0.014	6.196	-0.300	-0.300	0.000	0.000	0.000	0.000
47	A	48	HIS	0	-0.036	-0.014	2.603	-5.645	-3.583	1.367	-1.358	-2.071	-0.019
48	A	49	PRO	0	0.002	0.004	6.565	0.341	0.341	0.000	0.000	0.000	0.000
49	A	50	PRO	0	-0.005	0.001	8.160	-0.243	-0.243	0.000	0.000	0.000	0.000
50	A	51	SER	0	0.002	-0.013	8.386	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	52	PHE	0	0.018	-0.007	10.155	0.025	0.025	0.000	0.000	0.000	0.000
52	A	53	THR	0	-0.015	0.001	13.902	0.087	0.087	0.000	0.000	0.000	0.000
53	A	54	THR	0	-0.041	-0.032	16.548	0.021	0.021	0.000	0.000	0.000	0.000
54	A	55	VAL	0	-0.022	-0.007	19.492	0.022	0.022	0.000	0.000	0.000	0.000
55	A	56	ARG	1	0.899	0.961	22.947	0.172	0.172	0.000	0.000	0.000	0.000
56	A	57	VAL	0	-0.025	-0.024	26.256	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	58	ASN	0	-0.058	-0.054	29.379	0.016	0.016	0.000	0.000	0.000	0.000
58	A	59	THR	0	0.023	-0.013	32.585	0.004	0.004	0.000	0.000	0.000	0.000
59	A	60	HIS	0	0.030	0.038	34.848	0.008	0.008	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.097	-0.039	36.244	0.004	0.004	0.000	0.000	0.000	0.000
61	A	62	ALA	0	-0.032	-0.010	34.319	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	63	SER	0	0.048	0.024	34.536	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	64	VAL	0	0.070	0.017	28.633	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	65	GLN	0	-0.011	-0.004	30.087	-0.018	-0.018	0.000	0.000	0.000	0.000
65	A	66	HIS	0	0.024	0.014	31.507	-0.017	-0.017	0.000	0.000	0.000	0.000
66	A	67	VAL	0	0.064	0.026	28.266	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	68	LYS	1	0.946	0.982	25.765	0.279	0.279	0.000	0.000	0.000	0.000
68	A	69	ASN	0	0.007	-0.007	27.617	-0.033	-0.033	0.000	0.000	0.000	0.000
69	A	70	LEU	0	0.014	0.014	29.758	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	71	LEU	0	0.000	-0.010	24.342	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.028	-0.003	24.557	-0.034	-0.034	0.000	0.000	0.000	0.000
72	A	73	ASP	-1	-0.893	-0.942	26.459	-0.274	-0.274	0.000	0.000	0.000	0.000
73	A	74	GLU	-1	-0.965	-0.988	25.728	-0.315	-0.315	0.000	0.000	0.000	0.000
74	A	75	LEU	0	-0.011	-0.022	20.330	-0.022	-0.022	0.000	0.000	0.000	0.000
75	A	76	GLN	0	-0.016	0.003	23.464	-0.017	-0.017	0.000	0.000	0.000	0.000
76	A	77	LYS	1	0.931	0.961	25.820	0.256	0.256	0.000	0.000	0.000	0.000
77	A	78	GLN	0	-0.041	-0.012	22.343	-0.043	-0.043	0.000	0.000	0.000	0.000
78	A	79	PHE	0	-0.052	-0.036	17.831	-0.031	-0.031	0.000	0.000	0.000	0.000
79	A	80	ASN	0	-0.029	-0.022	21.876	0.005	0.005	0.000	0.000	0.000	0.000
80	A	81	GLY	0	0.053	0.046	24.747	0.009	0.009	0.000	0.000	0.000	0.000
81	A	82	LEU	0	-0.070	-0.025	16.736	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	83	SER	0	-0.008	-0.009	19.957	0.055	0.055	0.000	0.000	0.000	0.000
83	A	84	VAL	0	-0.014	-0.002	16.244	-0.048	-0.048	0.000	0.000	0.000	0.000
84	A	85	PRO	0	0.003	0.006	17.297	0.061	0.061	0.000	0.000	0.000	0.000
85	A	86	ILE	0	0.029	0.000	19.525	-0.035	-0.035	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.057	-0.029	18.439	0.054	0.054	0.000	0.000	0.000	0.000
87	A	88	GLN	0	-0.011	-0.009	22.041	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	89	HIS	0	-0.035	-0.040	21.043	0.006	0.006	0.000	0.000	0.000	0.000
89	A	90	PRO	0	-0.048	-0.017	23.589	0.012	0.012	0.000	0.000	0.000	0.000
90	A	91	ASP	-1	-0.873	-0.934	25.479	-0.135	-0.135	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.059	-0.027	23.524	0.011	0.011	0.000	0.000	0.000	0.000
92	A	93	GLN	0	0.103	0.035	26.677	-0.030	-0.030	0.000	0.000	0.000	0.000
93	A	94	ASP	-1	-0.820	-0.904	28.963	-0.179	-0.179	0.000	0.000	0.000	0.000
94	A	95	VAL	0	-0.012	-0.004	22.623	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	96	LEU	0	-0.037	-0.015	23.455	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	97	LEU	0	-0.041	-0.029	18.219	-0.020	-0.020	0.000	0.000	0.000	0.000
97	A	98	ILE	0	0.012	0.005	17.018	0.011	0.011	0.000	0.000	0.000	0.000
98	A	99	PRO	0	0.001	0.016	13.316	-0.037	-0.037	0.000	0.000	0.000	0.000
99	A	100	VAL	0	-0.031	-0.013	10.083	0.036	0.036	0.000	0.000	0.000	0.000
100	A	101	ILE	0	0.010	0.008	10.053	-0.302	-0.302	0.000	0.000	0.000	0.000
101	A	102	GLY	0	-0.015	0.016	8.172	0.346	0.346	0.000	0.000	0.000	0.000
102	A	103	PRO	0	0.006	-0.009	2.937	-0.464	-0.062	0.111	-0.111	-0.403	0.000
103	A	104	ARG	1	0.945	0.976	6.237	1.212	1.212	0.000	0.000	0.000	0.000
104	A	105	LYS	1	0.950	0.959	3.526	2.796	2.981	0.003	-0.041	-0.147	0.000
105	A	106	ASN	0	-0.002	0.004	8.645	0.083	0.083	0.000	0.000	0.000	0.000
106	A	107	ILE	0	0.006	0.016	11.630	0.094	0.094	0.000	0.000	0.000	0.000
107	A	108	LYS	1	0.983	0.988	13.894	0.315	0.315	0.000	0.000	0.000	0.000
108	A	109	LYS	1	0.935	0.975	13.139	0.306	0.306	0.000	0.000	0.000	0.000
109	A	110	GLN	0	0.008	0.006	17.919	0.028	0.028	0.000	0.000	0.000	0.000
110	A	111	GLN	0	0.031	0.004	21.492	0.016	0.016	0.000	0.000	0.000	0.000
111	A	112	CYS	0	-0.044	0.005	24.224	0.021	0.021	0.000	0.000	0.000	0.000
112	A	113	GLU	-1	-0.899	-0.946	21.405	-0.163	-0.163	0.000	0.000	0.000	0.000
113	A	114	ALA	0	0.028	-0.005	21.921	0.022	0.022	0.000	0.000	0.000	0.000
114	A	115	ILE	0	-0.012	0.000	20.838	-0.024	-0.024	0.000	0.000	0.000	0.000
115	A	116	VAL	0	0.032	0.016	18.933	0.014	0.014	0.000	0.000	0.000	0.000
116	A	117	GLY	0	0.024	0.006	20.649	0.021	0.021	0.000	0.000	0.000	0.000
117	A	118	ALA	0	0.033	0.015	17.347	-0.036	-0.036	0.000	0.000	0.000	0.000
118	A	119	GLN	0	0.038	0.025	17.233	-0.023	-0.023	0.000	0.000	0.000	0.000
119	A	120	CYS	0	-0.007	-0.011	18.587	-0.033	-0.033	0.000	0.000	0.000	0.000
120	A	121	GLY	0	0.027	0.011	16.258	-0.044	-0.044	0.000	0.000	0.000	0.000
121	A	122	ASN	0	0.012	-0.005	13.890	-0.111	-0.111	0.000	0.000	0.000	0.000
122	A	123	ALA	0	-0.011	-0.005	14.671	-0.078	-0.078	0.000	0.000	0.000	0.000
123	A	124	VAL	0	0.004	0.004	14.959	-0.046	-0.046	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.068	-0.034	9.750	-0.099	-0.099	0.000	0.000	0.000	0.000
125	A	126	ARG	1	0.864	0.932	12.018	0.425	0.425	0.000	0.000	0.000	0.000
126	A	127	GLY	0	0.019	0.022	14.339	0.025	0.025	0.000	0.000	0.000	0.000
127	A	128	ALA	0	-0.028	-0.001	16.415	0.058	0.058	0.000	0.000	0.000	0.000
128	A	129	HIS	0	0.042	0.009	18.647	-0.027	-0.027	0.000	0.000	0.000	0.000
129	A	130	VAL	0	0.001	0.002	20.317	0.017	0.017	0.000	0.000	0.000	0.000
130	A	131	TYR	0	0.032	0.014	22.603	0.008	0.008	0.000	0.000	0.000	0.000
131	A	132	ALA	0	0.049	0.025	26.026	0.006	0.006	0.000	0.000	0.000	0.000
132	A	133	PRO	0	-0.051	-0.032	28.155	0.008	0.008	0.000	0.000	0.000	0.000
133	A	134	GLY	0	-0.028	-0.004	24.251	0.012	0.012	0.000	0.000	0.000	0.000
134	A	135	ILE	0	0.002	0.001	24.178	0.004	0.004	0.000	0.000	0.000	0.000
135	A	136	VAL	0	-0.025	-0.020	23.934	0.016	0.016	0.000	0.000	0.000	0.000
136	A	137	SER	0	-0.028	-0.020	25.153	0.016	0.016	0.000	0.000	0.000	0.000
137	A	138	ALA	0	0.047	0.026	25.455	-0.022	-0.022	0.000	0.000	0.000	0.000
138	A	139	SER	0	0.025	0.026	26.161	0.020	0.020	0.000	0.000	0.000	0.000
139	A	140	GLN	0	-0.025	-0.032	28.583	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	141	PHE	0	-0.023	-0.012	28.021	0.005	0.005	0.000	0.000	0.000	0.000
141	A	142	MET	0	-0.021	0.005	26.207	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	143	LYS	1	0.909	0.931	30.745	0.119	0.119	0.000	0.000	0.000	0.000
143	A	144	ALA	0	0.007	0.011	30.739	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	145	GLY	0	0.032	0.009	29.912	0.007	0.007	0.000	0.000	0.000	0.000
145	A	146	ASP	-1	-0.876	-0.917	27.971	-0.174	-0.174	0.000	0.000	0.000	0.000
146	A	147	VAL	0	-0.004	-0.012	22.481	-0.014	-0.014	0.000	0.000	0.000	0.000
147	A	148	ILE	0	-0.020	-0.013	22.401	0.015	0.015	0.000	0.000	0.000	0.000
148	A	149	SER	0	-0.027	-0.028	18.283	-0.030	-0.030	0.000	0.000	0.000	0.000
149	A	150	VAL	0	0.009	0.006	17.737	0.053	0.053	0.000	0.000	0.000	0.000
150	A	151	TYR	0	-0.012	-0.018	16.278	-0.061	-0.061	0.000	0.000	0.000	0.000
151	A	152	SER	0	0.016	-0.003	14.754	0.039	0.039	0.000	0.000	0.000	0.000
152	A	153	ASP	-1	-0.755	-0.887	16.567	0.047	0.047	0.000	0.000	0.000	0.000
153	A	154	ILE	0	-0.005	-0.015	13.196	0.018	0.018	0.000	0.000	0.000	0.000
154	A	155	LYS	1	0.924	0.964	16.516	-0.271	-0.271	0.000	0.000	0.000	0.000
155	A	156	GLY	0	-0.008	0.012	19.210	0.007	0.007	0.000	0.000	0.000	0.000
156	A	157	LYS	1	0.873	0.927	21.998	-0.106	-0.106	0.000	0.000	0.000	0.000
157	A	158	CYS	0	-0.018	0.011	23.641	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	159	LYS	1	0.949	0.977	25.396	-0.032	-0.032	0.000	0.000	0.000	0.000
159	A	160	LYS	1	1.011	0.995	29.047	0.077	0.077	0.000	0.000	0.000	0.000
160	A	161	GLY	0	-0.004	0.011	29.805	0.007	0.007	0.000	0.000	0.000	0.000
161	A	162	ALA	0	-0.027	-0.008	28.358	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	163	LYS	1	0.910	0.947	29.311	0.035	0.035	0.000	0.000	0.000	0.000
163	A	164	GLU	-1	-0.929	-0.952	27.487	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	165	PHE	0	-0.039	-0.042	20.405	0.004	0.004	0.000	0.000	0.000	0.000
165	A	166	ASP	-1	-0.891	-0.932	23.573	0.059	0.059	0.000	0.000	0.000	0.000
166	A	167	GLY	0	0.004	0.016	21.836	0.026	0.026	0.000	0.000	0.000	0.000
167	A	168	THR	0	-0.059	-0.040	15.370	0.006	0.006	0.000	0.000	0.000	0.000
168	A	169	LYS	1	0.958	0.987	16.857	0.046	0.046	0.000	0.000	0.000	0.000
169	A	170	VAL	0	-0.013	-0.009	10.714	0.046	0.046	0.000	0.000	0.000	0.000
170	A	171	PHE	0	-0.017	-0.002	11.797	-0.021	-0.021	0.000	0.000	0.000	0.000
171	A	172	LEU	0	0.006	0.003	11.591	-0.116	-0.116	0.000	0.000	0.000	0.000
172	A	173	GLY	0	0.034	0.015	13.153	-0.147	-0.147	0.000	0.000	0.000	0.000
173	A	174	ASN	0	0.013	0.012	14.760	0.108	0.108	0.000	0.000	0.000	0.000
174	A	175	GLY	0	0.054	0.022	18.282	-0.049	-0.049	0.000	0.000	0.000	0.000
175	A	176	ILE	0	-0.018	0.021	21.346	0.028	0.028	0.000	0.000	0.000	0.000
176	A	177	SER	0	0.012	-0.004	25.107	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.845	-0.937	27.233	-0.225	-0.225	0.000	0.000	0.000	0.000
178	A	179	LEU	0	0.011	0.007	29.943	0.014	0.014	0.000	0.000	0.000	0.000
179	A	180	SER	0	-0.007	0.003	30.690	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	181	ARG	1	0.957	0.969	30.429	0.078	0.078	0.000	0.000	0.000	0.000
181	A	182	LYS	1	0.902	0.947	32.350	0.082	0.082	0.000	0.000	0.000	0.000
182	A	183	GLU	-1	-0.888	-0.958	34.434	-0.119	-0.119	0.000	0.000	0.000	0.000
183	A	184	ILE	0	-0.007	0.021	29.079	0.002	0.002	0.000	0.000	0.000	0.000
184	A	185	PHE	0	-0.033	-0.034	28.598	0.008	0.008	0.000	0.000	0.000	0.000
185	A	186	SER	0	-0.042	-0.010	34.602	0.010	0.010	0.000	0.000	0.000	0.000
186	A	187	GLY	0	-0.038	-0.012	38.293	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	188	LEU	0	0.008	-0.014	37.403	0.002	0.002	0.000	0.000	0.000	0.000
188	A	189	PRO	0	0.033	0.039	36.730	0.002	0.002	0.000	0.000	0.000	0.000
189	A	190	GLU	-1	-0.927	-0.952	35.369	-0.073	-0.073	0.000	0.000	0.000	0.000
190	A	191	LEU	0	-0.045	-0.027	33.120	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	192	LYS	1	0.935	0.949	31.829	0.112	0.112	0.000	0.000	0.000	0.000
192	A	193	GLY	0	0.057	0.032	30.967	0.003	0.003	0.000	0.000	0.000	0.000
193	A	194	MET	0	-0.033	-0.008	25.412	-0.013	-0.013	0.000	0.000	0.000	0.000
194	A	195	GLY	0	0.014	0.011	26.729	0.015	0.015	0.000	0.000	0.000	0.000
195	A	196	ILE	0	-0.032	-0.033	22.088	0.005	0.005	0.000	0.000	0.000	0.000
196	A	197	ARG	1	0.988	0.994	22.997	0.270	0.270	0.000	0.000	0.000	0.000
197	A	198	MET	0	-0.047	-0.012	16.500	0.020	0.020	0.000	0.000	0.000	0.000
198	A	199	THR	0	0.000	-0.011	19.883	0.003	0.003	0.000	0.000	0.000	0.000
199	A	200	GLU	-1	-0.967	-0.989	16.023	-0.595	-0.595	0.000	0.000	0.000	0.000
200	A	201	PRO	0	-0.014	0.018	13.599	0.003	0.003	0.000	0.000	0.000	0.000
201	A	202	VAL	0	-0.010	-0.018	7.760	-0.106	-0.106	0.000	0.000	0.000	0.000
202	A	203	TYR	0	0.008	-0.013	4.242	-0.874	-0.728	-0.001	-0.015	-0.131	0.000
203	A	204	LEU	0	-0.036	-0.012	10.370	0.237	0.237	0.000	0.000	0.000	0.000
204	A	205	SER	0	0.015	-0.004	13.161	-0.071	-0.071	0.000	0.000	0.000	0.000
205	A	206	PRO	0	0.007	0.008	15.654	0.041	0.041	0.000	0.000	0.000	0.000
206	A	207	SER	0	0.027	0.026	19.316	0.007	0.007	0.000	0.000	0.000	0.000
207	A	208	PHE	0	-0.031	-0.048	19.970	0.025	0.025	0.000	0.000	0.000	0.000
208	A	209	ASP	-1	-0.950	-0.963	23.691	-0.218	-0.218	0.000	0.000	0.000	0.000
209	A	210	SER	0	0.015	-0.007	26.207	0.023	0.023	0.000	0.000	0.000	0.000
210	A	211	VAL	0	-0.005	0.021	25.560	0.013	0.013	0.000	0.000	0.000	0.000
211	A	212	LEU	0	0.006	-0.008	28.661	0.000	0.000	0.000	0.000	0.000	0.000
212	A	213	PRO	0	0.056	0.022	30.626	0.000	0.000	0.000	0.000	0.000	0.000
213	A	214	ARG	1	1.011	1.005	31.649	0.141	0.141	0.000	0.000	0.000	0.000
214	A	215	TYR	0	-0.017	-0.003	31.725	0.010	0.010	0.000	0.000	0.000	0.000
215	A	216	LEU	0	0.008	0.017	25.927	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	217	PHE	0	0.045	0.022	26.154	0.017	0.017	0.000	0.000	0.000	0.000
217	A	218	LEU	0	-0.006	0.011	20.004	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	219	GLN	0	0.017	0.008	22.137	0.021	0.021	0.000	0.000	0.000	0.000
219	A	220	ASN	0	0.019	0.019	17.314	-0.072	-0.072	0.000	0.000	0.000	0.000
220	A	221	LEU	0	0.092	0.047	18.825	0.033	0.033	0.000	0.000	0.000	0.000
221	A	222	PRO	0	0.048	0.034	19.198	0.018	0.018	0.000	0.000	0.000	0.000
222	A	223	SER	0	-0.063	-0.041	22.082	0.022	0.022	0.000	0.000	0.000	0.000
223	A	224	ALA	0	0.020	0.009	23.716	0.014	0.014	0.000	0.000	0.000	0.000
224	A	225	LEU	0	0.010	0.015	24.147	0.008	0.008	0.000	0.000	0.000	0.000
225	A	226	VAL	0	0.005	-0.001	25.788	0.014	0.014	0.000	0.000	0.000	0.000
226	A	227	SER	0	0.011	-0.006	28.176	0.015	0.015	0.000	0.000	0.000	0.000
227	A	228	HIS	0	-0.039	-0.027	28.398	0.015	0.015	0.000	0.000	0.000	0.000
228	A	229	VAL	0	-0.040	-0.003	28.330	0.009	0.009	0.000	0.000	0.000	0.000
229	A	230	LEU	0	-0.051	-0.039	31.486	0.010	0.010	0.000	0.000	0.000	0.000
230	A	231	ASN	0	-0.032	-0.008	34.106	0.001	0.001	0.000	0.000	0.000	0.000
231	A	232	PRO	0	-0.007	-0.002	35.447	0.006	0.006	0.000	0.000	0.000	0.000
232	A	233	GLN	0	-0.015	-0.007	38.525	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	234	PRO	0	-0.004	-0.019	41.498	0.002	0.002	0.000	0.000	0.000	0.000
234	A	235	GLY	0	-0.029	-0.010	43.596	0.003	0.003	0.000	0.000	0.000	0.000
235	A	236	GLU	-1	-0.832	-0.889	42.042	-0.039	-0.039	0.000	0.000	0.000	0.000
236	A	237	LYS	1	0.891	0.949	44.315	0.027	0.027	0.000	0.000	0.000	0.000
237	A	238	ILE	0	-0.018	-0.021	37.741	0.003	0.003	0.000	0.000	0.000	0.000
238	A	239	LEU	0	0.012	0.009	39.285	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	240	ASP	-1	-0.789	-0.877	34.043	-0.057	-0.057	0.000	0.000	0.000	0.000
240	A	241	LEU	0	-0.024	-0.015	35.668	0.000	0.000	0.000	0.000	0.000	0.000
241	A	242	CYS	0	-0.074	-0.036	31.642	0.006	0.006	0.000	0.000	0.000	0.000
242	A	243	ALA	0	0.101	0.074	31.944	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	244	ALA	0	-0.028	0.018	31.593	-0.013	-0.013	0.000	0.000	0.000	0.000
244	A	245	PRO	0	-0.085	-0.068	27.848	0.002	0.002	0.000	0.000	0.000	0.000
245	A	246	GLY	0	0.086	0.038	30.885	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	247	GLY	0	-0.011	-0.001	28.204	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	248	LYS	1	0.863	0.925	25.198	0.092	0.092	0.000	0.000	0.000	0.000
248	A	249	THR	0	0.018	-0.003	30.279	0.000	0.000	0.000	0.000	0.000	0.000
249	A	250	THR	0	0.003	-0.016	31.913	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	251	HIS	0	-0.098	-0.041	28.554	0.000	0.000	0.000	0.000	0.000	0.000
251	A	252	ILE	0	0.046	0.011	32.302	0.000	0.000	0.000	0.000	0.000	0.000
252	A	253	ALA	0	0.045	0.020	34.990	0.002	0.002	0.000	0.000	0.000	0.000
253	A	254	ALA	0	-0.026	-0.016	34.234	0.002	0.002	0.000	0.000	0.000	0.000
254	A	255	LEU	0	-0.047	-0.017	32.439	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	256	MET	0	-0.054	0.002	36.424	0.004	0.004	0.000	0.000	0.000	0.000
256	A	257	HIS	0	-0.049	-0.029	39.210	0.002	0.002	0.000	0.000	0.000	0.000
257	A	258	ASP	-1	-0.740	-0.840	40.313	-0.082	-0.082	0.000	0.000	0.000	0.000
258	A	259	GLN	0	-0.051	-0.010	41.871	0.008	0.008	0.000	0.000	0.000	0.000
259	A	260	GLY	0	0.071	0.015	44.411	0.002	0.002	0.000	0.000	0.000	0.000
260	A	261	GLU	-1	-0.928	-0.957	44.349	-0.040	-0.040	0.000	0.000	0.000	0.000
261	A	262	VAL	0	0.003	0.001	37.792	0.002	0.002	0.000	0.000	0.000	0.000
262	A	263	ILE	0	-0.026	-0.005	41.147	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	264	ALA	0	0.033	0.017	36.846	0.001	0.001	0.000	0.000	0.000	0.000
264	A	265	LEU	0	0.000	-0.003	37.625	0.001	0.001	0.000	0.000	0.000	0.000
265	A	266	ASP	-1	-0.862	-0.958	33.575	-0.044	-0.044	0.000	0.000	0.000	0.000
266	A	267	LYS	1	0.957	0.994	35.895	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	268	ILE	0	-0.063	-0.027	32.759	0.001	0.001	0.000	0.000	0.000	0.000
268	A	269	PHE	0	0.135	0.051	36.750	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	270	ASN	0	0.015	-0.006	35.341	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	271	LYS	1	0.933	0.969	28.929	0.054	0.054	0.000	0.000	0.000	0.000
271	A	272	VAL	0	0.088	0.047	34.415	-0.008	-0.008	0.000	0.000	0.000	0.000
272	A	273	GLU	-1	-0.895	-0.954	37.350	-0.068	-0.068	0.000	0.000	0.000	0.000
273	A	274	LYS	1	0.880	0.952	30.518	0.129	0.129	0.000	0.000	0.000	0.000
274	A	275	ILE	0	0.016	0.011	33.984	-0.009	-0.009	0.000	0.000	0.000	0.000
275	A	276	LYS	1	0.944	0.981	35.346	0.051	0.051	0.000	0.000	0.000	0.000
276	A	277	GLN	0	-0.034	-0.020	35.627	-0.011	-0.011	0.000	0.000	0.000	0.000
277	A	278	ASN	0	-0.038	-0.031	30.636	-0.015	-0.015	0.000	0.000	0.000	0.000
278	A	279	ALA	0	0.027	0.018	34.577	-0.006	-0.006	0.000	0.000	0.000	0.000
279	A	280	LEU	0	0.013	0.016	37.308	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	281	LEU	0	-0.076	-0.031	32.775	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	282	LEU	0	-0.071	-0.051	31.745	-0.006	-0.006	0.000	0.000	0.000	0.000
282	A	283	GLY	0	-0.005	0.007	35.989	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	284	LEU	0	-0.050	-0.011	35.949	0.002	0.002	0.000	0.000	0.000	0.000
284	A	285	ASN	0	-0.024	-0.037	39.878	0.001	0.001	0.000	0.000	0.000	0.000
285	A	286	SER	0	-0.064	-0.038	41.551	0.005	0.005	0.000	0.000	0.000	0.000
286	A	287	ILE	0	-0.036	-0.015	36.706	0.003	0.003	0.000	0.000	0.000	0.000
287	A	288	ARG	1	0.905	0.963	40.953	0.042	0.042	0.000	0.000	0.000	0.000
288	A	289	ALA	0	-0.022	-0.008	39.093	0.002	0.002	0.000	0.000	0.000	0.000
289	A	290	PHE	0	0.040	0.010	40.632	0.001	0.001	0.000	0.000	0.000	0.000
290	A	291	CYS	0	-0.061	-0.027	40.213	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	292	PHE	0	0.043	0.002	40.196	0.003	0.003	0.000	0.000	0.000	0.000
292	A	293	ASP	-1	-0.881	-0.920	39.626	0.006	0.006	0.000	0.000	0.000	0.000
293	A	294	GLY	0	0.080	0.034	38.371	0.001	0.001	0.000	0.000	0.000	0.000
294	A	295	THR	0	-0.124	-0.104	38.145	0.003	0.003	0.000	0.000	0.000	0.000
295	A	296	LYS	1	0.886	0.941	40.534	-0.006	-0.006	0.000	0.000	0.000	0.000
296	A	297	ALA	0	0.058	0.042	42.245	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	298	VAL	0	-0.035	-0.006	44.208	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	299	LYN	0	0.042	0.063	46.757	0.002	0.002	0.000	0.000	0.000	0.000
299	A	300	LEU	0	-0.060	-0.035	49.520	0.003	0.003	0.000	0.000	0.000	0.000
300	A	301	ASP	-1	-0.942	-0.963	52.704	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	302	MET	0	-0.046	-0.039	55.507	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	303	VAL	0	0.000	0.001	55.363	0.000	0.000	0.000	0.000	0.000	0.000
303	A	304	GLU	-1	-0.803	-0.929	52.796	-0.021	-0.021	0.000	0.000	0.000	0.000
304	A	305	ASP	-1	-1.011	-1.006	55.619	-0.012	-0.012	0.000	0.000	0.000	0.000
305	A	306	THR	0	-0.058	-0.030	55.929	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	307	GLU	-1	-0.955	-0.962	54.082	-0.027	-0.027	0.000	0.000	0.000	0.000
307	A	308	GLY	0	-0.049	-0.045	51.158	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	309	GLU	-1	-1.036	-1.018	48.056	-0.032	-0.032	0.000	0.000	0.000	0.000
309	A	310	PRO	0	-0.065	-0.008	44.396	0.002	0.002	0.000	0.000	0.000	0.000
310	A	311	PRO	0	-0.022	-0.022	46.533	0.000	0.000	0.000	0.000	0.000	0.000
311	A	312	PHE	0	0.044	0.011	43.423	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	313	LEU	0	0.069	0.034	48.194	0.003	0.003	0.000	0.000	0.000	0.000
313	A	314	PRO	0	-0.011	0.009	47.789	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	315	GLU	-1	-0.960	-0.985	47.088	0.000	0.000	0.000	0.000	0.000	0.000
315	A	316	SER	0	-0.021	-0.032	47.123	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	317	PHE	0	-0.011	-0.020	42.847	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	318	ASP	-1	-0.782	-0.876	43.781	-0.027	-0.027	0.000	0.000	0.000	0.000
318	A	319	ARG	1	0.804	0.878	38.265	0.044	0.044	0.000	0.000	0.000	0.000
319	A	320	ILE	0	-0.009	0.004	37.138	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	321	LEU	0	-0.020	-0.007	30.529	0.002	0.002	0.000	0.000	0.000	0.000
321	A	322	LEU	0	-0.031	-0.018	32.253	0.000	0.000	0.000	0.000	0.000	0.000
322	A	323	ASP	-1	-0.804	-0.901	27.277	-0.052	-0.052	0.000	0.000	0.000	0.000
323	A	324	ALA	0	-0.008	-0.002	29.304	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	325	PRO	0	-0.003	0.002	27.675	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	326	CYS	0	0.012	0.007	23.989	0.008	0.008	0.000	0.000	0.000	0.000
326	A	327	SER	0	-0.026	0.011	21.992	-0.006	-0.006	0.000	0.000	0.000	0.000
327	A	328	GLY	0	0.031	0.019	20.393	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	329	MET	0	-0.041	-0.035	16.119	-0.020	-0.020	0.000	0.000	0.000	0.000
329	A	330	GLY	0	0.018	0.024	15.448	0.044	0.044	0.000	0.000	0.000	0.000
330	A	331	GLN	0	0.003	0.013	15.085	-0.103	-0.103	0.000	0.000	0.000	0.000
331	A	332	ARG	1	0.758	0.897	7.931	0.682	0.682	0.000	0.000	0.000	0.000
332	A	333	PRO	0	-0.040	-0.029	9.669	-0.058	-0.058	0.000	0.000	0.000	0.000
333	A	334	ASN	0	0.049	-0.004	11.051	0.000	0.000	0.000	0.000	0.000	0.000
334	A	335	MET	0	0.026	0.012	8.899	0.162	0.162	0.000	0.000	0.000	0.000
335	A	336	ALA	0	-0.035	-0.021	11.535	0.157	0.157	0.000	0.000	0.000	0.000
336	A	337	CYS	0	0.006	0.027	14.803	-0.072	-0.072	0.000	0.000	0.000	0.000
337	A	338	THR	0	-0.064	-0.032	17.895	0.032	0.032	0.000	0.000	0.000	0.000
338	A	339	TRP	0	0.018	0.006	21.081	-0.017	-0.017	0.000	0.000	0.000	0.000
339	A	340	SER	0	-0.044	-0.037	23.174	0.026	0.026	0.000	0.000	0.000	0.000
340	A	341	VAL	0	0.075	0.026	24.294	-0.005	-0.005	0.000	0.000	0.000	0.000
341	A	342	LYS	1	0.949	0.974	25.978	-0.121	-0.121	0.000	0.000	0.000	0.000
342	A	343	GLU	-1	-0.825	-0.906	26.171	0.108	0.108	0.000	0.000	0.000	0.000
343	A	344	VAL	0	0.009	0.030	22.356	-0.014	-0.014	0.000	0.000	0.000	0.000
344	A	345	ALA	0	0.017	0.011	25.037	-0.009	-0.009	0.000	0.000	0.000	0.000
345	A	346	SER	0	-0.102	-0.063	27.707	-0.014	-0.014	0.000	0.000	0.000	0.000
346	A	347	TYR	0	0.028	0.012	25.844	-0.019	-0.019	0.000	0.000	0.000	0.000
347	A	348	GLN	0	0.007	0.014	29.911	-0.013	-0.013	0.000	0.000	0.000	0.000
348	A	349	PRO	0	0.021	-0.006	31.346	-0.009	-0.009	0.000	0.000	0.000	0.000
349	A	350	LEU	0	-0.002	0.001	32.105	-0.006	-0.006	0.000	0.000	0.000	0.000
350	A	351	GLN	0	0.050	0.010	27.171	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	352	ARG	1	0.932	0.980	32.892	-0.089	-0.089	0.000	0.000	0.000	0.000
352	A	353	LYS	1	0.915	0.958	35.796	-0.044	-0.044	0.000	0.000	0.000	0.000
353	A	354	LEU	0	0.020	0.006	33.569	-0.004	-0.004	0.000	0.000	0.000	0.000
354	A	355	PHE	0	0.026	0.019	33.692	-0.005	-0.005	0.000	0.000	0.000	0.000
355	A	356	THR	0	-0.033	-0.026	36.914	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	357	ALA	0	0.001	0.002	40.141	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	358	ALA	0	0.019	0.008	37.895	-0.004	-0.004	0.000	0.000	0.000	0.000
358	A	359	VAL	0	-0.004	-0.006	39.447	-0.003	-0.003	0.000	0.000	0.000	0.000
359	A	360	GLN	0	-0.018	-0.021	41.711	-0.003	-0.003	0.000	0.000	0.000	0.000
360	A	361	LEU	0	0.005	0.020	42.429	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	362	LEU	0	-0.056	-0.006	40.474	-0.003	-0.003	0.000	0.000	0.000	0.000
362	A	363	LYS	1	0.921	0.963	43.874	0.026	0.026	0.000	0.000	0.000	0.000
363	A	364	PRO	0	0.000	-0.014	45.233	0.001	0.001	0.000	0.000	0.000	0.000
364	A	365	GLU	-1	-0.940	-0.964	45.141	-0.013	-0.013	0.000	0.000	0.000	0.000
365	A	366	GLY	0	0.033	0.043	43.075	-0.004	-0.004	0.000	0.000	0.000	0.000
366	A	367	VAL	0	-0.052	-0.044	36.614	0.004	0.004	0.000	0.000	0.000	0.000
367	A	368	LEU	0	-0.005	0.000	35.668	-0.003	-0.003	0.000	0.000	0.000	0.000
368	A	369	VAL	0	-0.005	-0.008	30.755	0.005	0.005	0.000	0.000	0.000	0.000
369	A	370	TYR	0	-0.056	-0.041	28.530	-0.006	-0.006	0.000	0.000	0.000	0.000
370	A	371	SER	0	-0.002	-0.020	26.350	0.000	0.000	0.000	0.000	0.000	0.000
371	A	372	THR	0	-0.008	0.001	24.219	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	373	CYS	0	-0.019	-0.020	20.024	-0.008	-0.008	0.000	0.000	0.000	0.000
373	A	374	THR	0	-0.003	-0.032	19.552	0.021	0.021	0.000	0.000	0.000	0.000
374	A	375	ILE	0	0.026	0.007	15.732	-0.008	-0.008	0.000	0.000	0.000	0.000
375	A	376	THR	0	-0.023	-0.022	19.455	0.024	0.024	0.000	0.000	0.000	0.000
376	A	377	LEU	0	0.059	0.021	22.165	-0.020	-0.020	0.000	0.000	0.000	0.000
377	A	378	ALA	0	0.012	0.015	24.972	-0.020	-0.020	0.000	0.000	0.000	0.000
378	A	379	GLU	-1	-0.790	-0.906	24.710	0.101	0.101	0.000	0.000	0.000	0.000
379	A	380	ASN	0	0.000	0.015	22.237	-0.032	-0.032	0.000	0.000	0.000	0.000
380	A	381	GLU	-1	-0.647	-0.797	24.565	0.136	0.136	0.000	0.000	0.000	0.000
381	A	382	GLU	-1	-0.898	-0.963	28.254	0.144	0.144	0.000	0.000	0.000	0.000
382	A	383	GLN	0	-0.071	-0.023	29.845	-0.007	-0.007	0.000	0.000	0.000	0.000
383	A	384	VAL	0	0.001	0.005	29.884	-0.010	-0.010	0.000	0.000	0.000	0.000
384	A	385	ALA	0	0.053	0.027	32.500	-0.007	-0.007	0.000	0.000	0.000	0.000
385	A	386	TRP	0	-0.041	-0.023	34.290	-0.006	-0.006	0.000	0.000	0.000	0.000
386	A	387	ALA	0	-0.015	-0.009	35.404	-0.005	-0.005	0.000	0.000	0.000	0.000
387	A	388	LEU	0	-0.010	-0.012	35.475	-0.005	-0.005	0.000	0.000	0.000	0.000
388	A	389	THR	0	-0.052	-0.004	38.474	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	390	LYS	1	0.876	0.941	40.088	-0.047	-0.047	0.000	0.000	0.000	0.000
390	A	391	PHE	0	-0.022	-0.027	39.174	-0.004	-0.004	0.000	0.000	0.000	0.000
391	A	392	PRO	0	0.044	0.021	41.804	0.000	0.000	0.000	0.000	0.000	0.000
392	A	393	CYS	0	-0.005	0.008	43.610	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	394	LEU	0	-0.035	-0.007	38.425	-0.003	-0.003	0.000	0.000	0.000	0.000
394	A	395	GLN	0	0.038	0.018	39.878	0.002	0.002	0.000	0.000	0.000	0.000
395	A	396	LEU	0	-0.045	-0.020	32.258	-0.004	-0.004	0.000	0.000	0.000	0.000
396	A	397	GLN	0	0.003	0.001	35.413	0.001	0.001	0.000	0.000	0.000	0.000
397	A	398	PRO	0	0.017	0.011	33.007	0.002	0.002	0.000	0.000	0.000	0.000
398	A	399	GLN	0	-0.031	-0.020	28.719	-0.016	-0.016	0.000	0.000	0.000	0.000
399	A	400	GLU	-1	-0.943	-0.935	30.902	-0.055	-0.055	0.000	0.000	0.000	0.000
400	A	401	PRO	0	0.040	0.000	27.225	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	402	GLN	0	0.017	0.008	25.562	-0.002	-0.002	0.000	0.000	0.000	0.000
402	A	403	ILE	0	-0.029	-0.018	21.027	-0.013	-0.013	0.000	0.000	0.000	0.000
403	A	404	GLY	0	-0.035	-0.013	20.452	-0.007	-0.007	0.000	0.000	0.000	0.000
404	A	405	GLY	0	-0.051	-0.026	20.329	0.007	0.007	0.000	0.000	0.000	0.000
405	A	406	GLU	-1	-0.867	-0.930	21.398	0.097	0.097	0.000	0.000	0.000	0.000
406	A	407	GLY	0	-0.021	-0.023	22.954	0.017	0.017	0.000	0.000	0.000	0.000
407	A	408	MET	0	-0.068	-0.035	20.891	0.027	0.027	0.000	0.000	0.000	0.000
408	A	409	ARG	1	0.957	0.965	23.819	-0.209	-0.209	0.000	0.000	0.000	0.000
409	A	410	GLY	0	0.039	0.002	25.525	0.024	0.024	0.000	0.000	0.000	0.000
410	A	411	ALA	0	-0.040	-0.005	28.035	-0.004	-0.004	0.000	0.000	0.000	0.000
411	A	412	GLY	0	-0.003	0.008	30.498	-0.010	-0.010	0.000	0.000	0.000	0.000
412	A	413	LEU	0	-0.025	-0.006	30.022	-0.010	-0.010	0.000	0.000	0.000	0.000
413	A	414	SER	0	0.048	0.027	32.211	0.008	0.008	0.000	0.000	0.000	0.000
414	A	415	CYS	0	0.010	-0.017	30.504	0.005	0.005	0.000	0.000	0.000	0.000
415	A	416	GLU	-1	-0.871	-0.939	30.947	0.068	0.068	0.000	0.000	0.000	0.000
416	A	417	GLN	0	0.022	0.012	32.984	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	418	LEU	0	-0.031	-0.018	27.006	-0.005	-0.005	0.000	0.000	0.000	0.000
418	A	419	LYS	1	0.914	0.955	27.787	-0.079	-0.079	0.000	0.000	0.000	0.000
419	A	420	GLN	0	-0.019	0.005	29.075	-0.010	-0.010	0.000	0.000	0.000	0.000
420	A	421	LEU	0	-0.056	-0.017	27.126	-0.007	-0.007	0.000	0.000	0.000	0.000
421	A	422	GLN	0	0.034	-0.002	24.317	-0.009	-0.009	0.000	0.000	0.000	0.000
422	A	423	ARG	1	0.763	0.857	19.505	-0.187	-0.187	0.000	0.000	0.000	0.000
423	A	424	PHE	0	-0.022	-0.011	17.356	0.008	0.008	0.000	0.000	0.000	0.000
424	A	425	ASP	-1	-0.830	-0.892	14.603	0.435	0.435	0.000	0.000	0.000	0.000
425	A	426	PRO	0	-0.004	-0.009	10.963	-0.019	-0.019	0.000	0.000	0.000	0.000
426	A	427	SER	0	-0.073	-0.066	9.903	0.016	0.016	0.000	0.000	0.000	0.000
427	A	428	ALA	0	-0.037	-0.014	10.988	0.069	0.069	0.000	0.000	0.000	0.000
428	A	429	VAL	0	-0.044	-0.028	10.227	0.016	0.016	0.000	0.000	0.000	0.000
429	A	430	PRO	0	0.032	0.001	7.043	0.102	0.102	0.000	0.000	0.000	0.000
430	A	431	LEU	0	-0.022	-0.016	2.322	-1.431	-0.647	1.653	-0.808	-1.628	-0.001
431	A	432	PRO	0	-0.023	0.010	3.795	-1.173	-0.950	0.001	-0.070	-0.154	0.000
432	A	433	ASP	-1	-0.847	-0.929	2.085	-30.807	-24.298	2.890	-5.377	-4.021	-0.074
433	A	434	THR	0	-0.061	-0.019	4.795	1.326	1.355	-0.001	-0.011	-0.017	0.000
434	A	435	ASP	-1	-0.802	-0.901	8.478	-1.404	-1.404	0.000	0.000	0.000	0.000
435	A	436	MET	0	0.008	-0.016	10.742	0.135	0.135	0.000	0.000	0.000	0.000
436	A	437	ASP	-1	-0.819	-0.893	13.688	-0.647	-0.647	0.000	0.000	0.000	0.000
437	A	438	SER	0	-0.026	-0.012	9.771	0.162	0.162	0.000	0.000	0.000	0.000
438	A	439	LEU	0	-0.070	-0.045	12.551	0.088	0.088	0.000	0.000	0.000	0.000
439	A	440	ARG	1	0.767	0.856	14.766	0.669	0.669	0.000	0.000	0.000	0.000
440	A	441	GLU	-1	-0.923	-0.939	15.718	-0.475	-0.475	0.000	0.000	0.000	0.000
441	A	442	ALA	0	-0.006	0.010	14.289	0.018	0.018	0.000	0.000	0.000	0.000
442	A	443	ARG	1	0.952	0.985	16.228	0.390	0.390	0.000	0.000	0.000	0.000
443	A	444	ARG	1	0.999	0.987	17.595	0.266	0.266	0.000	0.000	0.000	0.000
444	A	445	GLU	-1	-0.842	-0.939	19.050	-0.313	-0.313	0.000	0.000	0.000	0.000
445	A	446	ASP	-1	-0.889	-0.945	14.696	-0.356	-0.356	0.000	0.000	0.000	0.000
446	A	447	MET	0	-0.032	-0.011	14.564	-0.033	-0.033	0.000	0.000	0.000	0.000
447	A	448	LEU	0	0.005	0.007	15.644	-0.016	-0.016	0.000	0.000	0.000	0.000
448	A	449	ARG	1	0.905	0.961	13.585	0.284	0.284	0.000	0.000	0.000	0.000
449	A	450	LEU	0	0.008	-0.011	9.691	0.053	0.053	0.000	0.000	0.000	0.000
450	A	451	ALA	0	-0.002	0.010	13.486	-0.002	-0.002	0.000	0.000	0.000	0.000
451	A	452	ASN	0	0.028	0.025	15.538	0.028	0.028	0.000	0.000	0.000	0.000
452	A	453	LYS	1	0.888	0.955	14.213	0.136	0.136	0.000	0.000	0.000	0.000
453	A	454	ASP	-1	-0.768	-0.830	9.135	-0.953	-0.953	0.000	0.000	0.000	0.000
454	A	455	SER	0	-0.003	-0.002	12.161	-0.127	-0.127	0.000	0.000	0.000	0.000
455	A	456	ILE	0	-0.087	-0.043	13.265	0.056	0.056	0.000	0.000	0.000	0.000
456	A	457	GLY	0	-0.006	-0.014	14.927	0.030	0.030	0.000	0.000	0.000	0.000
457	A	458	PHE	0	-0.025	-0.039	16.610	-0.032	-0.032	0.000	0.000	0.000	0.000
458	A	459	PHE	0	0.009	0.020	20.251	0.022	0.022	0.000	0.000	0.000	0.000
459	A	460	ILE	0	0.048	0.027	23.476	-0.011	-0.011	0.000	0.000	0.000	0.000
460	A	461	ALA	0	-0.001	0.009	26.700	0.009	0.009	0.000	0.000	0.000	0.000
461	A	462	LYS	1	0.956	0.995	30.048	0.015	0.015	0.000	0.000	0.000	0.000
462	A	463	PHE	0	-0.015	-0.013	33.170	0.009	0.009	0.000	0.000	0.000	0.000
463	A	464	VAL	0	0.014	0.014	36.840	-0.007	-0.007	0.000	0.000	0.000	0.000
464	A	465	LYS	1	0.861	0.951	40.430	0.002	0.002	0.000	0.000	0.000	0.000
465	A	466	CYS	0	0.007	0.008	43.586	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)