FMO DATABASE

FMODB ID: N155Q

Calculation Name: 4KK0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4KK0

Chain ID: A

ChEMBL ID:

UniProt ID: Q09778

Base Structure: X-ray

Registration Date: 2023-06-20

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	412
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7202806.780845
FMO2-HF: Nuclear repulsion	7035221.039663
FMO2-HF: Total energy	-167585.741182
FMO2-MP2: Total energy	-168076.471915

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:0:MET)

Summations of interaction energy for fragment #1(A:0:MET)

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.
-23.254	-28.019	15.225	-5.644	-4.814	0.044

Interaction energy analysis for fragmet #1(A:0:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : -0.001

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	2	PRO	0	0.105	0.051	3.569	-1.386	0.855	0.017	-0.889	-1.368	-0.001
4	A	3	LEU	0	-0.004	0.016	5.546	0.145	0.145	0.000	0.000	0.000	0.000
5	A	4	GLN	0	-0.011	-0.014	6.444	-0.247	-0.247	0.000	0.000	0.000	0.000
6	A	5	SER	0	-0.004	0.015	5.580	0.042	0.042	0.000	0.000	0.000	0.000
7	A	6	LEU	0	0.075	0.042	8.443	0.366	0.366	0.000	0.000	0.000	0.000
8	A	7	VAL	0	-0.006	-0.009	10.927	0.158	0.158	0.000	0.000	0.000	0.000
9	A	8	LYS	1	0.764	0.872	9.818	1.544	1.544	0.000	0.000	0.000	0.000
10	A	9	ALA	0	0.012	0.007	12.568	0.147	0.147	0.000	0.000	0.000	0.000
11	A	10	LEU	0	-0.029	-0.007	14.350	0.129	0.129	0.000	0.000	0.000	0.000
12	A	11	TRP	0	0.019	-0.009	15.807	0.083	0.083	0.000	0.000	0.000	0.000
13	A	12	ASN	0	-0.046	-0.021	14.836	-0.065	-0.065	0.000	0.000	0.000	0.000
14	A	13	VAL	0	0.015	0.010	17.979	0.063	0.063	0.000	0.000	0.000	0.000
15	A	14	LEU	0	-0.012	-0.006	20.374	0.060	0.060	0.000	0.000	0.000	0.000
16	A	15	HIS	0	-0.050	-0.013	20.413	0.072	0.072	0.000	0.000	0.000	0.000
17	A	16	GLU	-1	-0.764	-0.877	23.043	-0.331	-0.331	0.000	0.000	0.000	0.000
18	A	17	GLU	-1	-0.768	-0.861	25.585	-0.246	-0.246	0.000	0.000	0.000	0.000
19	A	18	GLU	-1	-0.933	-0.952	25.876	-0.346	-0.346	0.000	0.000	0.000	0.000
20	A	19	SER	0	-0.103	-0.078	26.867	0.013	0.013	0.000	0.000	0.000	0.000
21	A	20	GLU	-1	-0.919	-0.933	29.608	-0.215	-0.215	0.000	0.000	0.000	0.000
22	A	21	GLY	0	0.026	0.040	28.245	0.015	0.015	0.000	0.000	0.000	0.000
23	A	22	TYR	0	-0.030	-0.031	27.639	0.031	0.031	0.000	0.000	0.000	0.000
24	A	23	PRO	0	0.036	0.016	25.217	-0.020	-0.020	0.000	0.000	0.000	0.000
25	A	24	ASP	-1	-0.853	-0.888	21.369	-0.405	-0.405	0.000	0.000	0.000	0.000
26	A	25	LEU	0	0.007	-0.003	19.792	-0.037	-0.037	0.000	0.000	0.000	0.000
27	A	26	THR	0	-0.056	-0.052	17.486	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	27	GLU	-1	-0.826	-0.907	13.253	-1.165	-1.165	0.000	0.000	0.000	0.000
29	A	28	LEU	0	0.031	0.013	13.435	-0.089	-0.089	0.000	0.000	0.000	0.000
30	A	29	ILE	0	-0.001	0.002	14.177	0.029	0.029	0.000	0.000	0.000	0.000
31	A	30	ALA	0	0.045	0.031	12.151	0.054	0.054	0.000	0.000	0.000	0.000
32	A	31	GLU	-1	-0.901	-0.976	7.963	-2.226	-2.226	0.000	0.000	0.000	0.000
33	A	32	VAL	0	-0.026	-0.007	9.856	0.117	0.117	0.000	0.000	0.000	0.000
34	A	33	GLU	-1	-0.909	-0.962	11.910	0.016	0.016	0.000	0.000	0.000	0.000
35	A	34	SER	0	-0.083	-0.024	6.016	0.490	0.490	0.000	0.000	0.000	0.000
36	A	35	TYR	0	-0.027	-0.042	7.415	0.667	0.667	0.000	0.000	0.000	0.000
37	A	36	GLN	0	0.033	0.003	8.765	0.369	0.369	0.000	0.000	0.000	0.000
38	A	37	GLN	0	-0.090	-0.041	8.624	0.146	0.146	0.000	0.000	0.000	0.000
39	A	38	ARG	1	0.808	0.889	1.885	-21.582	-28.588	15.208	-4.755	-3.446	0.045
40	A	39	TYR	0	-0.076	-0.039	7.337	0.134	0.134	0.000	0.000	0.000	0.000
41	A	40	PRO	0	0.040	0.024	11.727	-0.169	-0.169	0.000	0.000	0.000	0.000
42	A	41	LYS	1	0.834	0.927	14.650	-0.334	-0.334	0.000	0.000	0.000	0.000
43	A	42	GLN	0	0.005	0.014	15.627	0.102	0.102	0.000	0.000	0.000	0.000
44	A	43	ASN	0	0.029	0.014	13.067	-0.068	-0.068	0.000	0.000	0.000	0.000
45	A	44	PRO	0	0.062	0.031	15.965	-0.069	-0.069	0.000	0.000	0.000	0.000
46	A	45	THR	0	0.003	-0.014	14.704	-0.043	-0.043	0.000	0.000	0.000	0.000
47	A	46	ASN	0	0.008	0.014	11.452	-0.082	-0.082	0.000	0.000	0.000	0.000
48	A	47	SER	0	0.015	0.005	14.818	-0.089	-0.089	0.000	0.000	0.000	0.000
49	A	48	GLN	0	0.018	0.015	18.259	-0.056	-0.056	0.000	0.000	0.000	0.000
50	A	49	LYS	1	0.816	0.898	14.888	0.400	0.400	0.000	0.000	0.000	0.000
51	A	50	ILE	0	0.041	0.006	13.712	-0.054	-0.054	0.000	0.000	0.000	0.000
52	A	51	ARG	1	0.817	0.887	17.687	0.063	0.063	0.000	0.000	0.000	0.000
53	A	52	HIS	0	0.001	0.000	20.240	-0.019	-0.019	0.000	0.000	0.000	0.000
54	A	53	ILE	0	-0.073	-0.024	16.358	-0.024	-0.024	0.000	0.000	0.000	0.000
55	A	54	LEU	0	-0.007	-0.009	19.957	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	55	ASP	-1	-0.843	-0.913	22.609	-0.176	-0.176	0.000	0.000	0.000	0.000
57	A	56	GLU	-1	-0.832	-0.918	20.011	-0.406	-0.406	0.000	0.000	0.000	0.000
58	A	57	ILE	0	-0.020	-0.007	19.805	0.001	0.001	0.000	0.000	0.000	0.000
59	A	58	TYR	0	-0.034	-0.028	24.286	0.018	0.018	0.000	0.000	0.000	0.000
60	A	59	GLU	-1	-0.974	-0.982	27.667	-0.192	-0.192	0.000	0.000	0.000	0.000
61	A	60	LYS	1	0.764	0.882	25.557	0.341	0.341	0.000	0.000	0.000	0.000
62	A	61	THR	0	-0.057	-0.042	26.487	0.000	0.000	0.000	0.000	0.000	0.000
63	A	62	PRO	0	0.075	0.061	29.010	0.001	0.001	0.000	0.000	0.000	0.000
64	A	63	PHE	0	0.022	0.004	30.421	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	64	ASN	0	-0.033	-0.025	32.573	0.004	0.004	0.000	0.000	0.000	0.000
66	A	65	ASN	0	0.031	0.020	33.759	0.005	0.005	0.000	0.000	0.000	0.000
67	A	66	THR	0	0.032	0.003	34.220	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	67	ARG	1	0.800	0.867	29.821	0.237	0.237	0.000	0.000	0.000	0.000
69	A	68	ARG	1	0.897	0.924	29.805	0.211	0.211	0.000	0.000	0.000	0.000
70	A	69	ARG	1	0.801	0.907	29.476	0.116	0.116	0.000	0.000	0.000	0.000
71	A	70	ILE	0	-0.037	-0.023	29.153	0.002	0.002	0.000	0.000	0.000	0.000
72	A	71	LEU	0	0.031	0.025	23.952	0.006	0.006	0.000	0.000	0.000	0.000
73	A	72	TRP	0	-0.006	-0.012	23.509	-0.011	-0.011	0.000	0.000	0.000	0.000
74	A	73	LEU	0	-0.054	-0.024	25.551	0.003	0.003	0.000	0.000	0.000	0.000
75	A	74	ALA	0	0.015	0.009	24.886	0.009	0.009	0.000	0.000	0.000	0.000
76	A	75	VAL	0	0.058	0.026	20.014	0.000	0.000	0.000	0.000	0.000	0.000
77	A	76	LEU	0	0.010	0.005	21.150	0.002	0.002	0.000	0.000	0.000	0.000
78	A	77	LYS	1	0.764	0.872	22.596	0.183	0.183	0.000	0.000	0.000	0.000
79	A	78	THR	0	-0.072	-0.040	18.549	0.007	0.007	0.000	0.000	0.000	0.000
80	A	79	VAL	0	0.035	0.003	16.725	0.011	0.011	0.000	0.000	0.000	0.000
81	A	80	ILE	0	-0.005	0.005	18.517	0.029	0.029	0.000	0.000	0.000	0.000
82	A	81	PRO	0	0.018	0.008	18.215	0.025	0.025	0.000	0.000	0.000	0.000
83	A	82	LEU	0	-0.044	-0.018	13.972	0.060	0.060	0.000	0.000	0.000	0.000
84	A	83	LEU	0	-0.071	-0.033	16.839	0.023	0.023	0.000	0.000	0.000	0.000
85	A	84	ILE	0	-0.013	0.008	19.658	0.015	0.015	0.000	0.000	0.000	0.000
86	A	85	LEU	0	-0.001	0.010	21.989	-0.027	-0.027	0.000	0.000	0.000	0.000
87	A	86	ASP	-1	-0.759	-0.887	25.240	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	87	ARG	1	0.831	0.870	28.452	-0.018	-0.018	0.000	0.000	0.000	0.000
89	A	88	GLN	0	-0.060	-0.030	29.455	0.001	0.001	0.000	0.000	0.000	0.000
90	A	89	ALA	0	-0.011	0.002	26.508	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	90	VAL	0	-0.020	-0.015	28.569	-0.014	-0.014	0.000	0.000	0.000	0.000
92	A	91	GLY	0	0.014	0.015	30.533	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	92	GLU	-1	-0.793	-0.881	27.336	-0.096	-0.096	0.000	0.000	0.000	0.000
94	A	93	TRP	0	0.055	0.013	22.966	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	94	TRP	0	-0.023	-0.008	30.002	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	95	ASP	-1	-0.826	-0.930	33.661	-0.072	-0.072	0.000	0.000	0.000	0.000
97	A	96	GLN	0	-0.057	-0.024	28.939	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	97	ILE	0	-0.017	0.000	28.671	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	98	PHE	0	-0.002	-0.006	29.031	0.003	0.003	0.000	0.000	0.000	0.000
100	A	99	PHE	0	0.038	0.023	34.185	0.004	0.004	0.000	0.000	0.000	0.000
101	A	100	PRO	0	0.006	-0.001	35.100	0.003	0.003	0.000	0.000	0.000	0.000
102	A	101	PHE	0	-0.017	0.004	34.577	0.000	0.000	0.000	0.000	0.000	0.000
103	A	102	LEU	0	0.026	0.003	36.773	0.004	0.004	0.000	0.000	0.000	0.000
104	A	103	ASN	0	0.004	0.023	39.288	0.010	0.010	0.000	0.000	0.000	0.000
105	A	104	SER	0	-0.021	-0.015	40.712	0.003	0.003	0.000	0.000	0.000	0.000
106	A	105	PRO	0	0.005	0.036	38.879	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	106	THR	0	0.017	-0.006	35.789	0.001	0.001	0.000	0.000	0.000	0.000
108	A	107	GLN	0	0.015	0.026	38.388	0.000	0.000	0.000	0.000	0.000	0.000
109	A	108	LEU	0	-0.009	-0.014	36.245	0.000	0.000	0.000	0.000	0.000	0.000
110	A	109	LYS	1	0.837	0.896	36.444	0.064	0.064	0.000	0.000	0.000	0.000
111	A	110	PRO	0	0.038	0.011	32.929	0.003	0.003	0.000	0.000	0.000	0.000
112	A	111	VAL	0	0.040	0.028	32.088	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	112	PHE	0	0.026	0.015	32.661	0.000	0.000	0.000	0.000	0.000	0.000
114	A	113	SER	0	0.001	-0.003	32.084	0.009	0.009	0.000	0.000	0.000	0.000
115	A	114	ASP	-1	-0.780	-0.859	27.906	-0.142	-0.142	0.000	0.000	0.000	0.000
116	A	115	LEU	0	-0.010	0.004	29.252	0.004	0.004	0.000	0.000	0.000	0.000
117	A	116	LYS	1	0.849	0.908	31.391	0.058	0.058	0.000	0.000	0.000	0.000
118	A	117	SER	0	-0.027	-0.025	27.438	0.011	0.011	0.000	0.000	0.000	0.000
119	A	118	ILE	0	-0.028	0.001	25.920	0.011	0.011	0.000	0.000	0.000	0.000
120	A	119	LEU	0	-0.002	-0.004	27.935	0.012	0.012	0.000	0.000	0.000	0.000
121	A	120	PHE	0	-0.052	-0.036	30.972	0.011	0.011	0.000	0.000	0.000	0.000
122	A	121	TYR	0	-0.021	-0.005	22.377	0.004	0.004	0.000	0.000	0.000	0.000
123	A	122	ILE	0	0.017	0.026	27.544	0.014	0.014	0.000	0.000	0.000	0.000
124	A	123	LEU	0	-0.039	-0.033	29.089	0.011	0.011	0.000	0.000	0.000	0.000
125	A	124	ILE	0	-0.085	-0.037	30.805	0.008	0.008	0.000	0.000	0.000	0.000
126	A	125	PHE	0	0.015	0.016	28.161	0.000	0.000	0.000	0.000	0.000	0.000
127	A	126	HIS	0	-0.040	-0.029	28.447	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	127	ASP	-1	-0.794	-0.902	25.017	0.177	0.177	0.000	0.000	0.000	0.000
129	A	128	GLU	-1	-0.812	-0.907	27.857	0.078	0.078	0.000	0.000	0.000	0.000
130	A	129	ASP	-1	-0.827	-0.915	26.920	0.145	0.145	0.000	0.000	0.000	0.000
131	A	130	GLU	-1	-0.889	-0.903	22.637	0.114	0.114	0.000	0.000	0.000	0.000
132	A	131	TRP	0	-0.047	-0.061	22.156	0.014	0.014	0.000	0.000	0.000	0.000
133	A	132	GLY	0	-0.001	0.011	23.744	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	133	GLY	0	-0.041	-0.029	25.679	-0.018	-0.018	0.000	0.000	0.000	0.000
135	A	134	ASP	-1	-0.784	-0.888	29.432	0.061	0.061	0.000	0.000	0.000	0.000
136	A	135	LEU	0	-0.015	0.000	25.870	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	136	ARG	1	0.765	0.879	25.732	-0.062	-0.062	0.000	0.000	0.000	0.000
138	A	137	ARG	1	0.791	0.877	28.668	-0.071	-0.071	0.000	0.000	0.000	0.000
139	A	138	GLU	-1	-0.816	-0.896	32.032	0.014	0.014	0.000	0.000	0.000	0.000
140	A	139	CYS	0	-0.053	-0.005	29.046	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	140	ALA	0	0.017	0.021	31.347	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	141	GLU	-1	-0.860	-0.933	33.315	0.016	0.016	0.000	0.000	0.000	0.000
143	A	142	GLU	-1	-0.826	-0.879	34.198	-0.026	-0.026	0.000	0.000	0.000	0.000
144	A	143	THR	0	-0.015	-0.021	32.681	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	144	ILE	0	-0.032	-0.025	35.256	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	145	THR	0	0.007	-0.011	38.127	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	146	ARG	1	0.804	0.894	36.278	0.045	0.045	0.000	0.000	0.000	0.000
148	A	147	LEU	0	-0.035	-0.020	36.174	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	148	VAL	0	-0.011	-0.001	40.089	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	149	ASP	-1	-0.799	-0.887	43.308	-0.023	-0.023	0.000	0.000	0.000	0.000
151	A	150	LEU	0	-0.049	0.004	40.395	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	151	TYR	0	-0.069	-0.059	43.816	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	152	VAL	0	0.015	-0.003	45.523	0.000	0.000	0.000	0.000	0.000	0.000
154	A	153	SER	0	-0.012	-0.020	46.573	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	154	LYS	1	0.889	0.931	44.500	0.054	0.054	0.000	0.000	0.000	0.000
156	A	155	ALA	0	-0.053	-0.019	48.625	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	156	ILE	0	-0.024	-0.008	51.038	0.002	0.002	0.000	0.000	0.000	0.000
158	A	157	GLU	-1	-0.859	-0.921	51.034	-0.036	-0.036	0.000	0.000	0.000	0.000
159	A	158	ASN	0	-0.036	-0.016	53.403	0.000	0.000	0.000	0.000	0.000	0.000
160	A	159	LEU	0	-0.034	-0.004	53.808	0.000	0.000	0.000	0.000	0.000	0.000
161	A	160	GLY	0	-0.012	-0.014	52.901	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	161	ASH	0	-0.039	-0.021	53.895	0.002	0.002	0.000	0.000	0.000	0.000
163	A	162	VAL	0	0.013	0.013	53.389	0.001	0.001	0.000	0.000	0.000	0.000
164	A	163	GLH	0	-0.032	-0.012	49.690	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	164	SER	0	0.067	0.019	50.278	0.000	0.000	0.000	0.000	0.000	0.000
166	A	165	GLN	0	0.079	0.027	51.053	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	166	GLU	-1	-0.820	-0.880	49.114	-0.056	-0.056	0.000	0.000	0.000	0.000
168	A	167	GLN	0	-0.010	-0.009	45.796	0.000	0.000	0.000	0.000	0.000	0.000
169	A	168	ARG	1	0.822	0.911	46.680	0.043	0.043	0.000	0.000	0.000	0.000
170	A	169	ASN	0	-0.006	-0.020	48.045	0.003	0.003	0.000	0.000	0.000	0.000
171	A	170	GLN	0	-0.037	-0.038	44.181	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	171	THR	0	-0.013	-0.018	43.154	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	172	ILE	0	-0.001	-0.007	43.550	0.001	0.001	0.000	0.000	0.000	0.000
174	A	173	GLU	-1	-0.864	-0.904	43.043	-0.057	-0.057	0.000	0.000	0.000	0.000
175	A	174	CYS	0	-0.037	-0.022	39.637	0.000	0.000	0.000	0.000	0.000	0.000
176	A	175	LEU	0	0.022	0.006	40.358	0.002	0.002	0.000	0.000	0.000	0.000
177	A	176	VAL	0	0.039	0.026	42.186	0.004	0.004	0.000	0.000	0.000	0.000
178	A	177	ASN	0	-0.010	0.006	39.368	0.000	0.000	0.000	0.000	0.000	0.000
179	A	178	VAL	0	0.011	0.003	36.802	0.003	0.003	0.000	0.000	0.000	0.000
180	A	179	LEU	0	0.035	0.012	39.210	0.006	0.006	0.000	0.000	0.000	0.000
181	A	180	VAL	0	0.018	0.006	41.712	0.005	0.005	0.000	0.000	0.000	0.000
182	A	181	HIS	0	0.000	-0.004	37.623	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	182	TYR	0	0.049	0.031	35.921	0.005	0.005	0.000	0.000	0.000	0.000
184	A	183	GLY	0	0.049	0.011	38.946	0.006	0.006	0.000	0.000	0.000	0.000
185	A	184	ILE	0	-0.058	-0.034	40.291	0.004	0.004	0.000	0.000	0.000	0.000
186	A	185	GLN	0	-0.053	-0.028	35.216	0.009	0.009	0.000	0.000	0.000	0.000
187	A	186	ARG	1	0.896	0.966	33.795	-0.025	-0.025	0.000	0.000	0.000	0.000
188	A	187	PRO	0	0.088	0.061	40.259	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	188	LYS	1	0.812	0.915	41.505	-0.034	-0.034	0.000	0.000	0.000	0.000
190	A	189	GLU	-1	-0.792	-0.910	39.084	0.024	0.024	0.000	0.000	0.000	0.000
191	A	190	LEU	0	0.023	0.025	42.288	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	191	SER	0	-0.026	-0.036	43.567	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	192	SER	0	-0.014	-0.011	44.715	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	193	CYS	0	-0.037	-0.016	42.473	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	194	PHE	0	0.057	0.002	45.236	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	195	CYS	0	-0.088	-0.040	48.318	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	196	HIS	0	-0.016	0.011	46.542	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	197	HIS	0	-0.014	-0.023	46.236	0.001	0.001	0.000	0.000	0.000	0.000
199	A	198	PHE	0	0.009	-0.001	51.460	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	199	LEU	0	0.014	0.007	53.940	0.000	0.000	0.000	0.000	0.000	0.000
201	A	200	ASN	0	0.023	0.025	54.830	0.000	0.000	0.000	0.000	0.000	0.000
202	A	201	PRO	0	0.051	0.031	56.638	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	202	PRO	0	0.007	-0.004	56.822	0.000	0.000	0.000	0.000	0.000	0.000
204	A	203	THR	0	-0.035	-0.027	52.628	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	204	ARG	1	0.758	0.868	53.538	0.008	0.008	0.000	0.000	0.000	0.000
206	A	205	ILE	0	0.044	0.018	54.958	0.001	0.001	0.000	0.000	0.000	0.000
207	A	206	PRO	0	0.018	0.019	51.124	0.000	0.000	0.000	0.000	0.000	0.000
208	A	207	ILE	0	0.007	0.037	49.704	0.000	0.000	0.000	0.000	0.000	0.000
209	A	208	LEU	0	-0.008	-0.011	50.734	0.001	0.001	0.000	0.000	0.000	0.000
210	A	209	SER	0	-0.033	-0.017	52.352	0.000	0.000	0.000	0.000	0.000	0.000
211	A	210	VAL	0	0.004	0.005	46.009	0.000	0.000	0.000	0.000	0.000	0.000
212	A	211	MET	0	-0.022	-0.006	47.724	0.001	0.001	0.000	0.000	0.000	0.000
213	A	212	VAL	0	-0.009	-0.013	49.828	0.002	0.002	0.000	0.000	0.000	0.000
214	A	213	GLU	-1	-0.770	-0.836	47.924	-0.015	-0.015	0.000	0.000	0.000	0.000
215	A	214	VAL	0	-0.033	-0.019	44.739	0.001	0.001	0.000	0.000	0.000	0.000
216	A	215	ILE	0	-0.018	0.000	47.116	0.002	0.002	0.000	0.000	0.000	0.000
217	A	216	ARG	1	0.891	0.927	49.813	0.014	0.014	0.000	0.000	0.000	0.000
218	A	217	ARG	1	0.759	0.866	45.182	0.013	0.013	0.000	0.000	0.000	0.000
219	A	218	GLN	0	-0.062	-0.024	47.530	0.003	0.003	0.000	0.000	0.000	0.000
220	A	219	GLY	0	0.043	0.039	44.893	0.002	0.002	0.000	0.000	0.000	0.000
221	A	220	PRO	0	0.005	-0.011	41.634	0.001	0.001	0.000	0.000	0.000	0.000
222	A	221	ARG	1	0.881	0.920	39.366	-0.034	-0.034	0.000	0.000	0.000	0.000
223	A	222	LEU	0	0.042	0.045	45.391	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	223	TYR	0	0.060	0.023	45.150	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	224	GLU	-1	-0.871	-0.933	43.789	0.033	0.033	0.000	0.000	0.000	0.000
226	A	225	ILE	0	-0.006	0.014	47.872	0.000	0.000	0.000	0.000	0.000	0.000
227	A	226	PRO	0	-0.006	-0.010	49.491	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	227	GLN	0	-0.006	0.000	47.167	0.000	0.000	0.000	0.000	0.000	0.000
229	A	228	THR	0	-0.030	-0.021	47.268	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	229	GLY	0	0.033	0.028	49.983	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	230	PHE	0	0.048	0.007	50.928	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	231	TYR	0	-0.007	-0.005	53.048	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	232	ASP	-1	-0.732	-0.843	55.550	0.006	0.006	0.000	0.000	0.000	0.000
234	A	233	LEU	0	0.010	0.008	53.974	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	234	VAL	0	0.028	0.018	55.097	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	235	LEU	0	-0.042	-0.013	58.011	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	236	LYS	1	0.845	0.900	60.112	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	237	CYS	0	-0.069	-0.025	59.579	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	238	ALA	0	0.047	0.019	61.689	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	239	GLU	-1	-0.814	-0.873	63.864	0.003	0.003	0.000	0.000	0.000	0.000
241	A	240	PHE	0	-0.006	-0.007	64.386	0.000	0.000	0.000	0.000	0.000	0.000
242	A	241	ASP	-1	-0.710	-0.807	61.742	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	242	THR	0	0.005	-0.025	65.340	0.001	0.001	0.000	0.000	0.000	0.000
244	A	243	SER	0	-0.046	-0.032	63.220	0.000	0.000	0.000	0.000	0.000	0.000
245	A	244	PRO	0	0.038	0.005	64.223	0.001	0.001	0.000	0.000	0.000	0.000
246	A	245	ILE	0	0.011	0.020	59.486	0.001	0.001	0.000	0.000	0.000	0.000
247	A	246	LEU	0	0.005	-0.001	58.144	0.000	0.000	0.000	0.000	0.000	0.000
248	A	247	LEU	0	-0.006	0.000	60.207	0.001	0.001	0.000	0.000	0.000	0.000
249	A	248	SER	0	-0.034	-0.017	61.462	0.002	0.002	0.000	0.000	0.000	0.000
250	A	249	TYR	0	0.025	-0.003	55.287	0.001	0.001	0.000	0.000	0.000	0.000
251	A	250	ALA	0	0.025	0.005	57.577	0.001	0.001	0.000	0.000	0.000	0.000
252	A	251	LEU	0	-0.039	-0.023	59.223	0.002	0.002	0.000	0.000	0.000	0.000
253	A	252	SER	0	0.023	-0.005	57.418	0.001	0.001	0.000	0.000	0.000	0.000
254	A	253	PHE	0	0.002	-0.005	51.065	0.001	0.001	0.000	0.000	0.000	0.000
255	A	254	ILE	0	-0.023	-0.017	56.035	0.002	0.002	0.000	0.000	0.000	0.000
256	A	255	LEU	0	-0.007	-0.008	58.490	0.002	0.002	0.000	0.000	0.000	0.000
257	A	256	MET	0	-0.039	-0.003	53.935	0.001	0.001	0.000	0.000	0.000	0.000
258	A	257	ILE	0	0.024	0.019	52.245	0.001	0.001	0.000	0.000	0.000	0.000
259	A	258	LEU	0	-0.003	-0.008	55.023	0.002	0.002	0.000	0.000	0.000	0.000
260	A	259	SER	0	-0.015	-0.010	55.833	0.001	0.001	0.000	0.000	0.000	0.000
261	A	260	HIS	0	-0.054	-0.031	50.614	0.004	0.004	0.000	0.000	0.000	0.000
262	A	261	ILE	0	-0.016	-0.001	53.498	0.002	0.002	0.000	0.000	0.000	0.000
263	A	262	CYS	0	-0.043	-0.023	56.133	0.001	0.001	0.000	0.000	0.000	0.000
264	A	263	ASN	0	-0.024	0.010	57.191	0.000	0.000	0.000	0.000	0.000	0.000
265	A	264	SER	0	0.084	0.034	57.042	0.000	0.000	0.000	0.000	0.000	0.000
266	A	265	LEU	0	-0.055	-0.030	59.079	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	266	ASP	-1	-0.736	-0.852	62.060	0.016	0.016	0.000	0.000	0.000	0.000
268	A	267	ASP	-1	-0.884	-0.930	60.061	0.017	0.017	0.000	0.000	0.000	0.000
269	A	268	SER	0	-0.067	-0.046	61.714	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	269	LEU	0	0.027	0.033	64.119	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	270	TYR	0	0.044	0.006	66.954	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	271	ARG	1	0.798	0.884	61.550	-0.007	-0.007	0.000	0.000	0.000	0.000
273	A	272	LEU	0	0.036	0.019	62.346	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	273	PHE	0	-0.002	0.002	66.447	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	274	CYS	0	-0.055	-0.030	69.371	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	275	ILE	0	0.011	0.017	63.887	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	276	TYR	0	0.031	-0.001	68.145	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	277	LEU	0	-0.048	-0.008	70.089	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	278	ARG	1	0.765	0.851	67.026	0.004	0.004	0.000	0.000	0.000	0.000
280	A	279	PHE	0	0.019	-0.003	64.484	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	280	SER	0	-0.029	-0.021	70.188	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	281	MET	0	-0.104	-0.041	73.169	0.000	0.000	0.000	0.000	0.000	0.000
283	A	282	ILE	0	-0.008	0.018	69.930	0.000	0.000	0.000	0.000	0.000	0.000
284	A	283	ASP	-1	-0.794	-0.890	73.623	-0.008	-0.008	0.000	0.000	0.000	0.000
285	A	284	PRO	0	-0.067	-0.035	75.135	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	285	THR	0	-0.044	-0.019	76.211	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	286	SER	0	-0.109	-0.076	76.351	0.000	0.000	0.000	0.000	0.000	0.000
288	A	287	GLY	0	0.021	0.033	72.414	0.000	0.000	0.000	0.000	0.000	0.000
289	A	288	PHE	0	0.038	0.009	67.523	0.001	0.001	0.000	0.000	0.000	0.000
290	A	289	PRO	0	0.002	0.005	71.801	0.000	0.000	0.000	0.000	0.000	0.000
291	A	290	SER	0	0.043	0.025	72.144	0.000	0.000	0.000	0.000	0.000	0.000
292	A	291	SER	0	-0.021	-0.006	70.275	0.001	0.001	0.000	0.000	0.000	0.000
293	A	292	THR	0	-0.023	-0.020	72.411	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	293	ALA	0	-0.027	-0.032	70.561	0.001	0.001	0.000	0.000	0.000	0.000
295	A	294	SER	0	0.017	0.031	67.162	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	295	GLY	0	0.005	-0.005	66.697	0.001	0.001	0.000	0.000	0.000	0.000
297	A	296	ASN	0	-0.039	-0.033	61.371	0.000	0.000	0.000	0.000	0.000	0.000
298	A	297	TRP	0	-0.057	-0.027	58.584	0.000	0.000	0.000	0.000	0.000	0.000
299	A	298	GLU	-1	-0.855	-0.916	62.163	-0.012	-0.012	0.000	0.000	0.000	0.000
300	A	299	VAL	0	-0.006	-0.010	63.244	0.000	0.000	0.000	0.000	0.000	0.000
301	A	300	PHE	0	0.025	0.013	61.117	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	301	HIS	0	0.035	0.009	63.931	0.001	0.001	0.000	0.000	0.000	0.000
303	A	302	ASP	-1	-0.802	-0.879	64.471	-0.016	-0.016	0.000	0.000	0.000	0.000
304	A	303	PHE	0	-0.001	-0.001	65.061	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	304	MET	0	-0.004	-0.004	63.713	0.000	0.000	0.000	0.000	0.000	0.000
306	A	305	SER	0	-0.008	0.006	65.757	0.000	0.000	0.000	0.000	0.000	0.000
307	A	306	THR	0	-0.065	-0.022	67.806	0.000	0.000	0.000	0.000	0.000	0.000
308	A	327	GLY	0	0.056	0.018	54.131	0.000	0.000	0.000	0.000	0.000	0.000
309	A	328	SER	0	-0.020	-0.016	54.996	0.000	0.000	0.000	0.000	0.000	0.000
310	A	329	SER	0	-0.003	-0.007	55.636	0.000	0.000	0.000	0.000	0.000	0.000
311	A	330	GLN	0	-0.011	0.004	56.335	0.000	0.000	0.000	0.000	0.000	0.000
312	A	331	PRO	0	-0.021	-0.017	53.621	0.000	0.000	0.000	0.000	0.000	0.000
313	A	332	ASP	-1	-0.873	-0.943	56.488	-0.015	-0.015	0.000	0.000	0.000	0.000
314	A	333	TYR	0	-0.008	-0.005	53.285	0.001	0.001	0.000	0.000	0.000	0.000
315	A	334	LEU	0	-0.047	-0.014	55.812	0.002	0.002	0.000	0.000	0.000	0.000
316	A	335	GLU	-1	-0.811	-0.896	59.565	-0.013	-0.013	0.000	0.000	0.000	0.000
317	A	336	SER	0	-0.145	-0.067	60.670	0.001	0.001	0.000	0.000	0.000	0.000
318	A	337	LEU	0	-0.019	0.008	57.925	0.001	0.001	0.000	0.000	0.000	0.000
319	A	338	ASP	-1	-0.739	-0.844	62.385	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	339	TYR	0	0.035	0.000	65.639	0.001	0.001	0.000	0.000	0.000	0.000
321	A	340	SER	0	-0.079	-0.077	68.092	0.001	0.001	0.000	0.000	0.000	0.000
322	A	341	GLN	0	0.071	0.027	63.905	0.001	0.001	0.000	0.000	0.000	0.000
323	A	342	LEU	0	-0.008	0.007	64.486	0.001	0.001	0.000	0.000	0.000	0.000
324	A	343	PHE	0	-0.002	-0.009	66.444	0.001	0.001	0.000	0.000	0.000	0.000
325	A	344	SER	0	-0.004	-0.019	66.962	0.001	0.001	0.000	0.000	0.000	0.000
326	A	345	ILE	0	-0.021	-0.006	61.551	0.001	0.001	0.000	0.000	0.000	0.000
327	A	346	LEU	0	-0.016	0.000	65.934	0.001	0.001	0.000	0.000	0.000	0.000
328	A	347	TYR	0	-0.017	-0.037	68.334	0.001	0.001	0.000	0.000	0.000	0.000
329	A	348	ALA	0	-0.002	-0.005	66.691	0.001	0.001	0.000	0.000	0.000	0.000
330	A	349	LEU	0	-0.033	-0.006	63.236	0.001	0.001	0.000	0.000	0.000	0.000
331	A	350	TYR	0	-0.079	-0.071	66.030	0.001	0.001	0.000	0.000	0.000	0.000
332	A	351	PRO	0	0.014	0.023	70.579	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	352	ILE	0	-0.052	-0.021	73.602	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	353	ASN	0	-0.041	-0.048	72.980	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	354	PHE	0	0.010	0.017	72.106	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	355	LEU	0	0.004	-0.012	74.149	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	356	GLU	-1	-0.827	-0.884	77.669	0.007	0.007	0.000	0.000	0.000	0.000
338	A	357	PHE	0	0.002	0.002	73.842	0.000	0.000	0.000	0.000	0.000	0.000
339	A	358	LEU	0	0.022	0.005	75.021	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	359	ARG	1	0.833	0.884	78.480	-0.005	-0.005	0.000	0.000	0.000	0.000
341	A	360	ASP	-1	-0.870	-0.935	81.139	0.003	0.003	0.000	0.000	0.000	0.000
342	A	361	PRO	0	0.043	0.033	76.841	0.001	0.001	0.000	0.000	0.000	0.000
343	A	362	LYS	1	0.898	0.953	78.209	0.000	0.000	0.000	0.000	0.000	0.000
344	A	363	LEU	0	0.009	0.022	80.456	0.001	0.001	0.000	0.000	0.000	0.000
345	A	364	TYR	0	-0.037	-0.035	73.935	0.001	0.001	0.000	0.000	0.000	0.000
346	A	365	ALA	0	0.008	0.001	76.108	0.001	0.001	0.000	0.000	0.000	0.000
347	A	366	SER	0	-0.015	-0.012	76.984	0.001	0.001	0.000	0.000	0.000	0.000
348	A	367	LYS	1	0.800	0.893	79.384	-0.007	-0.007	0.000	0.000	0.000	0.000
349	A	368	HIS	1	0.806	0.906	74.299	-0.008	-0.008	0.000	0.000	0.000	0.000
350	A	369	ASN	0	-0.007	0.010	72.876	0.000	0.000	0.000	0.000	0.000	0.000
351	A	370	PHE	0	0.008	0.012	72.232	0.000	0.000	0.000	0.000	0.000	0.000
352	A	371	GLN	0	0.016	-0.003	73.749	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	372	ILE	0	-0.020	0.004	74.057	0.000	0.000	0.000	0.000	0.000	0.000
354	A	373	ARG	1	0.814	0.903	68.087	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	374	TYR	0	0.009	-0.024	69.398	0.000	0.000	0.000	0.000	0.000	0.000
356	A	375	SER	0	-0.031	-0.012	76.214	0.001	0.001	0.000	0.000	0.000	0.000
357	A	376	PHE	0	0.025	-0.002	77.960	0.000	0.000	0.000	0.000	0.000	0.000
358	A	377	ASN	0	0.051	0.033	79.974	0.001	0.001	0.000	0.000	0.000	0.000
359	A	378	GLN	0	0.082	0.019	81.328	0.000	0.000	0.000	0.000	0.000	0.000
360	A	379	GLU	-1	-0.848	-0.922	82.916	0.000	0.000	0.000	0.000	0.000	0.000
361	A	380	LEU	0	-0.015	0.008	79.575	0.000	0.000	0.000	0.000	0.000	0.000
362	A	381	LEU	0	0.008	-0.001	76.305	0.000	0.000	0.000	0.000	0.000	0.000
363	A	382	SER	0	0.004	0.004	79.199	0.001	0.001	0.000	0.000	0.000	0.000
364	A	383	THR	0	0.001	-0.006	81.282	0.000	0.000	0.000	0.000	0.000	0.000
365	A	384	LYS	1	0.843	0.913	74.990	0.004	0.004	0.000	0.000	0.000	0.000
366	A	385	SER	0	-0.002	-0.013	76.579	0.000	0.000	0.000	0.000	0.000	0.000
367	A	386	ASP	-1	-0.933	-0.952	77.647	0.002	0.002	0.000	0.000	0.000	0.000
368	A	387	GLY	0	0.021	0.018	78.825	0.000	0.000	0.000	0.000	0.000	0.000
369	A	388	LEU	0	-0.038	-0.009	72.333	0.000	0.000	0.000	0.000	0.000	0.000
370	A	389	LEU	0	0.027	0.018	75.287	0.001	0.001	0.000	0.000	0.000	0.000
371	A	390	GLY	0	0.014	0.007	77.234	0.001	0.001	0.000	0.000	0.000	0.000
372	A	391	ARG	1	0.842	0.916	73.758	0.001	0.001	0.000	0.000	0.000	0.000
373	A	392	HIS	0	-0.030	-0.004	71.064	0.001	0.001	0.000	0.000	0.000	0.000
374	A	393	LEU	0	0.032	0.022	73.548	0.000	0.000	0.000	0.000	0.000	0.000
375	A	394	ALA	0	0.039	0.026	75.784	0.000	0.000	0.000	0.000	0.000	0.000
376	A	395	HIS	0	-0.004	0.006	70.232	0.001	0.001	0.000	0.000	0.000	0.000
377	A	396	SER	0	0.015	-0.002	73.935	0.001	0.001	0.000	0.000	0.000	0.000
378	A	397	ASN	0	0.031	-0.002	71.539	0.001	0.001	0.000	0.000	0.000	0.000
379	A	398	PHE	0	0.042	0.012	75.240	0.000	0.000	0.000	0.000	0.000	0.000
380	A	399	LEU	0	-0.069	-0.023	78.416	0.000	0.000	0.000	0.000	0.000	0.000
381	A	400	LYS	1	0.863	0.929	73.788	-0.014	-0.014	0.000	0.000	0.000	0.000
382	A	401	TYR	0	-0.023	0.000	71.902	0.001	0.001	0.000	0.000	0.000	0.000
383	A	402	THR	0	0.055	0.036	77.391	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	403	ALA	0	0.081	0.030	76.551	0.000	0.000	0.000	0.000	0.000	0.000
385	A	404	GLU	-1	-0.808	-0.916	75.183	0.012	0.012	0.000	0.000	0.000	0.000
386	A	405	THR	0	-0.016	0.009	74.680	0.001	0.001	0.000	0.000	0.000	0.000
387	A	406	GLU	-1	-0.745	-0.852	71.752	0.012	0.012	0.000	0.000	0.000	0.000
388	A	407	LEU	0	-0.007	0.009	70.612	0.000	0.000	0.000	0.000	0.000	0.000
389	A	408	THR	0	-0.028	-0.026	69.665	0.001	0.001	0.000	0.000	0.000	0.000
390	A	409	ASP	-1	-0.804	-0.898	69.873	0.021	0.021	0.000	0.000	0.000	0.000
391	A	410	LYS	1	0.802	0.874	64.590	-0.019	-0.019	0.000	0.000	0.000	0.000
392	A	411	SER	0	0.008	0.005	65.836	0.001	0.001	0.000	0.000	0.000	0.000
393	A	412	ARG	1	0.749	0.876	67.686	-0.015	-0.015	0.000	0.000	0.000	0.000
394	A	413	TRP	0	0.015	0.001	62.729	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	414	THR	0	0.048	0.029	63.248	0.000	0.000	0.000	0.000	0.000	0.000
396	A	415	ARG	1	0.844	0.927	63.905	-0.016	-0.016	0.000	0.000	0.000	0.000
397	A	416	LEU	0	0.001	0.005	60.098	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	417	ASP	-1	-0.833	-0.928	57.766	0.027	0.027	0.000	0.000	0.000	0.000
399	A	418	SER	0	-0.024	-0.008	60.253	0.001	0.001	0.000	0.000	0.000	0.000
400	A	419	ILE	0	-0.046	-0.030	62.841	0.000	0.000	0.000	0.000	0.000	0.000
401	A	420	ALA	0	0.016	0.024	57.818	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	421	VAL	0	0.027	0.014	57.476	0.000	0.000	0.000	0.000	0.000	0.000
403	A	422	VAL	0	0.012	0.012	59.161	0.000	0.000	0.000	0.000	0.000	0.000
404	A	423	ALA	0	0.004	0.003	59.879	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	424	LEU	0	0.006	0.011	53.131	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	425	CYS	0	-0.024	-0.015	56.910	0.000	0.000	0.000	0.000	0.000	0.000
407	A	426	ASN	0	-0.045	-0.035	58.689	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	427	SER	0	-0.083	-0.045	55.931	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	428	LEU	0	0.000	-0.004	52.724	0.000	0.000	0.000	0.000	0.000	0.000
410	A	429	ASN	0	-0.065	-0.020	56.384	0.001	0.001	0.000	0.000	0.000	0.000
411	A	430	ALA	0	-0.008	0.007	57.416	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	431	VAL	0	-0.020	-0.008	59.197	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:MET)