FMO DATABASE

FMODB ID: 3JYML

Calculation Name: 4CP6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4CP6

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H2

Base Structure: X-ray

Registration Date: 2023-09-24

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	OptHSide
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	405
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6576441.103758
FMO2-HF: Nuclear repulsion	6421897.093392
FMO2-HF: Total energy	-154544.010366
FMO2-MP2: Total energy	-155008.161143

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:38:THR)

Summations of interaction energy for fragment #1(A:38:THR)

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.
-9.781	-3.053	4.194	-3.774	-7.147	0.01

Interaction energy analysis for fragmet #1(A:38:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.043 / q_NPA : -0.003

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	40	VAL	0	0.079	0.051	3.888	-2.436	-1.097	-0.009	-0.674	-0.657	0.002
4	A	41	GLY	0	-0.009	-0.004	6.925	0.525	0.525	0.000	0.000	0.000	0.000
5	A	42	SER	0	-0.087	-0.066	2.661	-1.478	0.356	0.599	-1.066	-1.367	-0.010
6	A	43	ILE	0	-0.011	-0.010	4.556	0.213	0.269	-0.001	-0.010	-0.044	0.000
7	A	44	ILE	0	0.003	0.011	3.404	-0.523	-0.200	0.010	-0.060	-0.273	0.000
8	A	45	GLN	0	0.039	0.014	6.667	0.144	0.144	0.000	0.000	0.000	0.000
9	A	46	GLN	0	-0.021	-0.024	9.082	0.051	0.051	0.000	0.000	0.000	0.000
10	A	47	ASN	0	0.016	0.005	12.392	0.004	0.004	0.000	0.000	0.000	0.000
11	A	48	ASN	0	-0.002	0.000	15.506	-0.021	-0.021	0.000	0.000	0.000	0.000
12	A	49	ILE	0	0.064	0.055	13.929	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	50	LYS	1	0.878	0.931	11.234	0.449	0.449	0.000	0.000	0.000	0.000
14	A	51	TYR	0	0.074	0.029	8.546	0.107	0.107	0.000	0.000	0.000	0.000
15	A	52	LYS	1	0.928	0.977	7.706	0.816	0.816	0.000	0.000	0.000	0.000
16	A	53	VAL	0	-0.025	-0.007	3.155	0.260	0.628	0.045	-0.108	-0.304	0.000
17	A	54	LEU	0	-0.037	-0.010	6.607	0.100	0.100	0.000	0.000	0.000	0.000
18	A	55	THR	0	-0.021	-0.027	8.216	0.153	0.153	0.000	0.000	0.000	0.000
19	A	56	VAL	0	-0.023	-0.036	2.774	-1.077	-0.421	0.076	-0.231	-0.501	0.000
20	A	57	GLU	-1	-0.912	-0.936	5.997	0.050	0.050	0.000	0.000	0.000	0.000
21	A	58	GLY	0	0.029	0.024	7.906	0.140	0.140	0.000	0.000	0.000	0.000
22	A	59	ASN	0	-0.028	-0.028	6.175	1.150	1.150	0.000	0.000	0.000	0.000
23	A	60	ILE	0	0.041	0.026	7.618	0.066	0.066	0.000	0.000	0.000	0.000
24	A	61	GLY	0	0.061	0.027	6.181	-0.237	-0.237	0.000	0.000	0.000	0.000
25	A	62	THR	0	-0.018	0.015	7.233	0.200	0.200	0.000	0.000	0.000	0.000
26	A	63	VAL	0	0.008	0.000	7.006	-0.487	-0.487	0.000	0.000	0.000	0.000
27	A	64	GLN	0	-0.001	0.020	9.722	0.236	0.236	0.000	0.000	0.000	0.000
28	A	65	VAL	0	0.024	0.003	11.382	-0.111	-0.111	0.000	0.000	0.000	0.000
29	A	66	GLY	0	0.088	0.031	13.212	0.054	0.054	0.000	0.000	0.000	0.000
30	A	67	ASN	0	-0.018	-0.023	12.415	-0.074	-0.074	0.000	0.000	0.000	0.000
31	A	68	GLY	0	-0.012	-0.001	13.440	-0.047	-0.047	0.000	0.000	0.000	0.000
32	A	69	VAL	0	-0.068	-0.026	15.973	0.039	0.039	0.000	0.000	0.000	0.000
33	A	70	THR	0	-0.007	-0.012	17.544	0.031	0.031	0.000	0.000	0.000	0.000
34	A	71	PRO	0	0.017	0.016	18.379	-0.042	-0.042	0.000	0.000	0.000	0.000
35	A	72	VAL	0	-0.085	-0.050	16.997	-0.016	-0.016	0.000	0.000	0.000	0.000
36	A	73	GLU	-1	-0.898	-0.929	19.426	-0.163	-0.163	0.000	0.000	0.000	0.000
37	A	74	PHE	0	-0.024	-0.014	21.347	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	75	GLU	-1	-0.887	-0.960	22.606	-0.105	-0.105	0.000	0.000	0.000	0.000
39	A	76	ALA	0	0.045	0.011	25.701	0.004	0.004	0.000	0.000	0.000	0.000
40	A	77	GLY	0	-0.007	-0.005	28.951	0.004	0.004	0.000	0.000	0.000	0.000
41	A	78	GLN	0	0.020	0.014	22.493	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	79	ASP	-1	-0.794	-0.896	27.987	-0.104	-0.104	0.000	0.000	0.000	0.000
43	A	80	GLY	0	-0.014	-0.005	30.452	0.009	0.009	0.000	0.000	0.000	0.000
44	A	81	LYS	1	0.786	0.887	30.152	0.080	0.080	0.000	0.000	0.000	0.000
45	A	82	PRO	0	0.015	0.009	29.315	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	83	PHE	0	0.023	0.019	19.621	0.000	0.000	0.000	0.000	0.000	0.000
47	A	84	THR	0	0.017	0.007	21.990	0.002	0.002	0.000	0.000	0.000	0.000
48	A	85	ILE	0	-0.020	0.000	17.768	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	86	PRO	0	0.006	0.001	15.371	0.018	0.018	0.000	0.000	0.000	0.000
50	A	87	THR	0	0.030	-0.002	16.515	-0.021	-0.021	0.000	0.000	0.000	0.000
51	A	88	LYS	1	0.944	0.971	12.573	-0.200	-0.200	0.000	0.000	0.000	0.000
52	A	89	ILE	0	0.006	0.021	7.515	-0.022	-0.022	0.000	0.000	0.000	0.000
53	A	90	THR	0	0.022	0.013	8.716	0.061	0.061	0.000	0.000	0.000	0.000
54	A	91	VAL	0	-0.019	-0.014	3.869	-0.528	-0.345	0.000	-0.025	-0.158	0.000
55	A	92	GLY	0	-0.004	0.003	6.140	0.800	0.800	0.000	0.000	0.000	0.000
56	A	93	ASP	-1	-0.868	-0.930	7.890	0.856	0.856	0.000	0.000	0.000	0.000
57	A	94	LYS	1	0.817	0.915	2.357	-6.888	-5.720	1.976	-0.828	-2.316	0.011
58	A	95	VAL	0	-0.003	-0.010	6.630	-0.319	-0.319	0.000	0.000	0.000	0.000
59	A	96	PHE	0	-0.027	-0.015	2.249	-1.496	-0.695	1.498	-0.772	-1.527	0.007
60	A	97	THR	0	0.015	0.008	8.362	0.016	0.016	0.000	0.000	0.000	0.000
61	A	98	VAL	0	-0.001	-0.006	11.379	-0.153	-0.153	0.000	0.000	0.000	0.000
62	A	99	THR	0	0.050	0.026	13.319	0.038	0.038	0.000	0.000	0.000	0.000
63	A	100	GLU	-1	-0.844	-0.896	14.857	-0.458	-0.458	0.000	0.000	0.000	0.000
64	A	101	VAL	0	0.017	0.019	15.558	-0.039	-0.039	0.000	0.000	0.000	0.000
65	A	102	ALA	0	-0.010	-0.004	14.884	0.010	0.010	0.000	0.000	0.000	0.000
66	A	103	SER	0	0.011	-0.022	16.962	0.039	0.039	0.000	0.000	0.000	0.000
67	A	104	GLN	0	0.014	0.013	18.992	-0.018	-0.018	0.000	0.000	0.000	0.000
68	A	105	ALA	0	-0.014	0.029	17.557	0.014	0.014	0.000	0.000	0.000	0.000
69	A	106	PHE	0	0.044	0.011	18.372	0.008	0.008	0.000	0.000	0.000	0.000
70	A	107	SER	0	-0.034	0.001	22.390	0.026	0.026	0.000	0.000	0.000	0.000
71	A	108	TYR	0	-0.044	-0.025	24.873	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	109	TYR	0	-0.037	-0.047	24.826	0.007	0.007	0.000	0.000	0.000	0.000
73	A	110	PRO	0	0.005	0.008	29.008	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	111	ASP	-1	-0.773	-0.863	29.173	-0.147	-0.147	0.000	0.000	0.000	0.000
75	A	112	GLU	-1	-0.935	-0.971	30.969	-0.120	-0.120	0.000	0.000	0.000	0.000
76	A	113	THR	0	-0.065	-0.062	32.107	0.010	0.010	0.000	0.000	0.000	0.000
77	A	114	GLY	0	-0.031	-0.010	34.169	0.007	0.007	0.000	0.000	0.000	0.000
78	A	115	ARG	1	0.780	0.893	26.878	0.147	0.147	0.000	0.000	0.000	0.000
79	A	116	ILE	0	-0.008	-0.016	32.362	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	117	VAL	0	0.005	0.024	27.360	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	118	TYR	0	-0.042	-0.033	27.321	0.005	0.005	0.000	0.000	0.000	0.000
82	A	119	TYR	0	-0.038	-0.063	25.402	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	120	PRO	0	0.004	0.035	25.391	0.012	0.012	0.000	0.000	0.000	0.000
84	A	121	SER	0	0.006	0.002	28.546	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	122	SER	0	-0.033	-0.019	29.784	0.004	0.004	0.000	0.000	0.000	0.000
86	A	123	ILE	0	0.027	0.011	23.728	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	124	THR	0	-0.010	0.006	25.322	0.001	0.001	0.000	0.000	0.000	0.000
88	A	125	ILE	0	-0.040	-0.024	21.975	-0.016	-0.016	0.000	0.000	0.000	0.000
89	A	126	PRO	0	0.037	0.029	19.166	0.013	0.013	0.000	0.000	0.000	0.000
90	A	127	SER	0	0.011	-0.006	21.504	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	128	SER	0	-0.010	-0.014	16.518	0.005	0.005	0.000	0.000	0.000	0.000
92	A	129	ILE	0	-0.064	-0.017	17.256	-0.041	-0.041	0.000	0.000	0.000	0.000
93	A	130	LYS	1	0.893	0.938	18.481	0.218	0.218	0.000	0.000	0.000	0.000
94	A	131	LYS	1	0.822	0.910	18.009	0.421	0.421	0.000	0.000	0.000	0.000
95	A	132	ILE	0	0.004	0.015	19.624	-0.029	-0.029	0.000	0.000	0.000	0.000
96	A	133	GLN	0	-0.007	-0.029	15.487	0.035	0.035	0.000	0.000	0.000	0.000
97	A	134	LYS	1	0.997	1.007	21.099	0.302	0.302	0.000	0.000	0.000	0.000
98	A	135	LYS	1	0.855	0.928	22.760	0.157	0.157	0.000	0.000	0.000	0.000
99	A	136	GLY	0	-0.014	0.013	21.601	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	137	PHE	0	0.000	-0.017	22.486	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	138	HIS	0	-0.036	-0.019	25.383	0.019	0.019	0.000	0.000	0.000	0.000
102	A	139	GLY	0	0.046	0.012	27.633	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	140	SER	0	-0.048	-0.031	27.492	0.011	0.011	0.000	0.000	0.000	0.000
104	A	141	LYS	1	0.968	0.991	29.175	0.119	0.119	0.000	0.000	0.000	0.000
105	A	142	ALA	0	-0.058	-0.003	28.766	0.010	0.010	0.000	0.000	0.000	0.000
106	A	143	LYS	1	0.853	0.913	30.871	0.092	0.092	0.000	0.000	0.000	0.000
107	A	144	THR	0	-0.028	-0.020	32.225	0.003	0.003	0.000	0.000	0.000	0.000
108	A	145	ILE	0	0.024	0.008	26.891	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	146	ILE	0	-0.012	0.002	28.541	0.006	0.006	0.000	0.000	0.000	0.000
110	A	147	PHE	0	0.027	0.003	25.811	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	148	ASP	-1	-0.843	-0.916	24.411	-0.060	-0.060	0.000	0.000	0.000	0.000
112	A	149	LYS	1	0.930	0.945	27.009	0.023	0.023	0.000	0.000	0.000	0.000
113	A	150	GLY	0	-0.021	-0.016	26.393	0.001	0.001	0.000	0.000	0.000	0.000
114	A	151	SER	0	0.023	0.017	24.561	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	152	GLN	0	-0.002	-0.007	19.266	0.017	0.017	0.000	0.000	0.000	0.000
116	A	153	LEU	0	-0.047	0.001	22.976	-0.016	-0.016	0.000	0.000	0.000	0.000
117	A	154	GLU	-1	-0.779	-0.877	23.358	-0.177	-0.177	0.000	0.000	0.000	0.000
118	A	155	LYS	1	0.931	0.974	23.583	0.221	0.221	0.000	0.000	0.000	0.000
119	A	156	ILE	0	0.012	0.015	24.154	-0.019	-0.019	0.000	0.000	0.000	0.000
120	A	157	GLU	-1	-0.881	-0.959	22.870	-0.224	-0.224	0.000	0.000	0.000	0.000
121	A	158	ASP	-1	-0.841	-0.923	25.867	-0.175	-0.175	0.000	0.000	0.000	0.000
122	A	159	ARG	1	0.841	0.894	26.983	0.128	0.128	0.000	0.000	0.000	0.000
123	A	160	ALA	0	-0.035	0.004	25.894	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	161	PHE	0	0.030	0.011	26.551	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	162	ASP	-1	-0.680	-0.798	29.563	-0.153	-0.153	0.000	0.000	0.000	0.000
126	A	163	PHE	0	-0.033	-0.033	31.321	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	164	SER	0	-0.035	0.000	30.908	0.004	0.004	0.000	0.000	0.000	0.000
128	A	165	GLU	-1	-0.902	-0.954	32.761	-0.092	-0.092	0.000	0.000	0.000	0.000
129	A	166	LEU	0	-0.039	-0.008	31.391	0.006	0.006	0.000	0.000	0.000	0.000
130	A	167	GLU	-1	-0.920	-0.976	34.296	-0.067	-0.067	0.000	0.000	0.000	0.000
131	A	168	GLU	-1	-0.842	-0.912	35.829	-0.056	-0.056	0.000	0.000	0.000	0.000
132	A	169	ILE	0	-0.005	0.001	29.862	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	170	GLU	-1	-0.863	-0.900	33.348	-0.060	-0.060	0.000	0.000	0.000	0.000
134	A	171	LEU	0	-0.048	-0.026	30.235	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	172	PRO	0	0.036	0.018	27.498	0.008	0.008	0.000	0.000	0.000	0.000
136	A	173	ALA	0	0.039	0.007	30.602	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	174	SER	0	-0.050	-0.052	26.439	0.003	0.003	0.000	0.000	0.000	0.000
138	A	175	LEU	0	-0.045	-0.011	27.778	-0.009	-0.009	0.000	0.000	0.000	0.000
139	A	176	GLU	-1	-0.820	-0.910	28.143	-0.110	-0.110	0.000	0.000	0.000	0.000
140	A	177	TYR	0	-0.022	-0.008	27.497	0.009	0.009	0.000	0.000	0.000	0.000
141	A	178	ILE	0	-0.004	0.001	28.885	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	179	GLY	0	0.056	0.018	29.279	0.007	0.007	0.000	0.000	0.000	0.000
143	A	180	THR	0	-0.008	-0.021	30.245	0.013	0.013	0.000	0.000	0.000	0.000
144	A	181	SER	0	-0.060	-0.051	31.442	-0.010	-0.010	0.000	0.000	0.000	0.000
145	A	182	ALA	0	-0.031	-0.003	30.431	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	183	PHE	0	0.062	0.012	30.999	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	184	SER	0	0.006	0.023	33.725	0.007	0.007	0.000	0.000	0.000	0.000
148	A	185	PHE	0	0.018	-0.007	35.028	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	186	SER	0	0.003	0.021	34.003	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	187	GLN	0	-0.020	-0.029	36.622	0.008	0.008	0.000	0.000	0.000	0.000
151	A	188	LYS	1	0.954	0.980	38.524	0.074	0.074	0.000	0.000	0.000	0.000
152	A	189	LEU	0	-0.001	0.020	35.896	0.003	0.003	0.000	0.000	0.000	0.000
153	A	190	LYS	1	0.872	0.923	38.827	0.064	0.064	0.000	0.000	0.000	0.000
154	A	191	LYS	1	0.832	0.909	39.118	0.064	0.064	0.000	0.000	0.000	0.000
155	A	192	LEU	0	0.025	0.016	34.818	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	193	THR	0	-0.010	-0.005	36.999	0.003	0.003	0.000	0.000	0.000	0.000
157	A	194	PHE	0	-0.002	-0.004	34.580	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	195	SER	0	-0.008	-0.030	33.687	0.004	0.004	0.000	0.000	0.000	0.000
159	A	196	SER	0	-0.047	-0.014	35.687	0.001	0.001	0.000	0.000	0.000	0.000
160	A	197	SER	0	-0.012	-0.028	35.480	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	198	SER	0	0.007	0.018	34.153	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	199	LYS	1	0.866	0.925	28.991	0.100	0.100	0.000	0.000	0.000	0.000
163	A	200	LEU	0	-0.038	0.004	32.421	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	201	GLU	-1	-0.876	-0.932	33.151	-0.089	-0.089	0.000	0.000	0.000	0.000
165	A	202	LEU	0	-0.002	0.007	32.551	0.003	0.003	0.000	0.000	0.000	0.000
166	A	203	ILE	0	0.002	0.001	33.421	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	204	SER	0	0.031	0.017	33.038	0.010	0.010	0.000	0.000	0.000	0.000
168	A	205	HIS	0	-0.032	-0.024	35.059	0.002	0.002	0.000	0.000	0.000	0.000
169	A	206	GLU	-1	-0.796	-0.904	35.865	-0.105	-0.105	0.000	0.000	0.000	0.000
170	A	207	ALA	0	-0.018	0.001	34.661	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	208	PHE	0	0.008	0.000	35.598	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	209	ALA	0	0.033	0.031	38.208	0.006	0.006	0.000	0.000	0.000	0.000
173	A	210	ASN	0	-0.057	-0.043	38.831	0.000	0.000	0.000	0.000	0.000	0.000
174	A	211	LEU	0	0.002	0.010	37.861	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	212	SER	0	0.043	-0.003	41.671	0.002	0.002	0.000	0.000	0.000	0.000
176	A	213	ASN	0	-0.065	-0.048	42.701	0.006	0.006	0.000	0.000	0.000	0.000
177	A	214	LEU	0	0.036	0.050	40.037	0.001	0.001	0.000	0.000	0.000	0.000
178	A	215	GLU	-1	-0.784	-0.881	43.498	-0.049	-0.049	0.000	0.000	0.000	0.000
179	A	216	LYS	1	0.948	0.984	44.989	0.050	0.050	0.000	0.000	0.000	0.000
180	A	217	LEU	0	0.008	0.005	39.297	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	218	THR	0	0.010	0.008	42.201	0.003	0.003	0.000	0.000	0.000	0.000
182	A	219	LEU	0	-0.017	-0.012	40.137	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	220	PRO	0	0.033	0.017	37.090	0.004	0.004	0.000	0.000	0.000	0.000
184	A	221	LYS	1	0.856	0.919	40.186	0.048	0.048	0.000	0.000	0.000	0.000
185	A	222	SER	0	-0.049	-0.059	36.519	0.002	0.002	0.000	0.000	0.000	0.000
186	A	223	VAL	0	-0.052	-0.006	37.385	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	224	LYS	1	0.986	1.001	38.022	0.080	0.080	0.000	0.000	0.000	0.000
188	A	225	THR	0	-0.025	-0.015	37.111	0.004	0.004	0.000	0.000	0.000	0.000
189	A	226	LEU	0	-0.004	-0.002	37.961	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	227	GLY	0	0.001	0.005	38.186	0.002	0.002	0.000	0.000	0.000	0.000
191	A	228	SER	0	0.035	0.012	39.104	0.002	0.002	0.000	0.000	0.000	0.000
192	A	229	ASN	0	0.013	-0.008	40.464	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	230	LEU	0	0.026	0.030	38.393	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	231	PHE	0	0.051	0.016	40.289	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	232	ARG	1	0.873	0.936	40.933	0.092	0.092	0.000	0.000	0.000	0.000
196	A	233	LEU	0	-0.021	-0.015	42.856	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	234	THR	0	-0.053	-0.015	42.329	0.000	0.000	0.000	0.000	0.000	0.000
198	A	235	THR	0	-0.033	-0.016	44.891	0.003	0.003	0.000	0.000	0.000	0.000
199	A	236	SER	0	-0.027	-0.028	45.193	0.002	0.002	0.000	0.000	0.000	0.000
200	A	237	LEU	0	-0.017	0.009	43.899	0.002	0.002	0.000	0.000	0.000	0.000
201	A	238	LYS	1	0.815	0.894	47.810	0.048	0.048	0.000	0.000	0.000	0.000
202	A	239	HIS	0	-0.094	-0.069	49.119	0.002	0.002	0.000	0.000	0.000	0.000
203	A	240	VAL	0	0.006	0.013	44.728	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	241	ASP	-1	-0.851	-0.882	46.394	-0.047	-0.047	0.000	0.000	0.000	0.000
205	A	242	VAL	0	-0.045	-0.037	44.867	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	243	GLU	-1	-0.886	-0.926	41.559	-0.051	-0.051	0.000	0.000	0.000	0.000
207	A	244	GLU	-1	-0.863	-0.933	45.267	-0.039	-0.039	0.000	0.000	0.000	0.000
208	A	245	GLY	0	0.011	-0.013	45.968	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	246	ASN	0	-0.049	-0.009	41.999	0.000	0.000	0.000	0.000	0.000	0.000
210	A	247	GLU	-1	-0.885	-0.949	43.723	-0.049	-0.049	0.000	0.000	0.000	0.000
211	A	248	SER	0	-0.017	-0.004	43.212	0.000	0.000	0.000	0.000	0.000	0.000
212	A	249	PHE	0	-0.049	-0.018	41.472	0.000	0.000	0.000	0.000	0.000	0.000
213	A	250	ALA	0	-0.004	-0.009	46.692	0.002	0.002	0.000	0.000	0.000	0.000
214	A	251	SER	0	-0.026	-0.031	48.887	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	252	VAL	0	-0.026	-0.015	50.720	0.002	0.002	0.000	0.000	0.000	0.000
216	A	253	ASP	-1	-0.890	-0.946	54.486	-0.037	-0.037	0.000	0.000	0.000	0.000
217	A	254	GLY	0	0.022	0.003	51.444	0.000	0.000	0.000	0.000	0.000	0.000
218	A	255	VAL	0	-0.020	-0.011	50.800	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	256	LEU	0	0.013	0.015	44.757	0.001	0.001	0.000	0.000	0.000	0.000
220	A	257	PHE	0	-0.006	-0.017	49.332	0.000	0.000	0.000	0.000	0.000	0.000
221	A	258	SER	0	0.051	0.007	47.881	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	259	LYS	1	0.873	0.928	48.238	0.048	0.048	0.000	0.000	0.000	0.000
223	A	260	ASP	-1	-0.810	-0.864	50.013	-0.047	-0.047	0.000	0.000	0.000	0.000
224	A	261	LYS	1	0.855	0.932	52.365	0.041	0.041	0.000	0.000	0.000	0.000
225	A	262	THR	0	-0.018	-0.026	52.514	0.000	0.000	0.000	0.000	0.000	0.000
226	A	263	GLN	0	0.031	0.023	47.918	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	264	LEU	0	0.006	0.014	51.199	0.000	0.000	0.000	0.000	0.000	0.000
228	A	265	ILE	0	-0.043	-0.036	45.366	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	266	TYR	0	0.009	-0.017	46.870	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	267	TYR	0	0.044	0.028	48.994	0.002	0.002	0.000	0.000	0.000	0.000
231	A	268	PRO	0	-0.033	-0.015	49.644	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	269	SER	0	0.011	-0.004	49.895	0.002	0.002	0.000	0.000	0.000	0.000
233	A	270	GLN	0	-0.014	-0.006	50.501	0.002	0.002	0.000	0.000	0.000	0.000
234	A	271	LYS	1	0.831	0.931	53.056	0.043	0.043	0.000	0.000	0.000	0.000
235	A	272	ASN	0	-0.022	-0.032	54.945	0.000	0.000	0.000	0.000	0.000	0.000
236	A	273	ASP	-1	-0.860	-0.908	58.383	-0.037	-0.037	0.000	0.000	0.000	0.000
237	A	274	GLU	-1	-0.798	-0.889	60.825	-0.034	-0.034	0.000	0.000	0.000	0.000
238	A	275	SER	0	-0.058	-0.021	63.494	0.000	0.000	0.000	0.000	0.000	0.000
239	A	276	TYR	0	0.068	0.018	57.281	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	277	LYS	1	0.875	0.936	62.119	0.031	0.031	0.000	0.000	0.000	0.000
241	A	278	THR	0	-0.006	-0.012	58.010	0.000	0.000	0.000	0.000	0.000	0.000
242	A	279	PRO	0	-0.035	-0.010	57.313	0.002	0.002	0.000	0.000	0.000	0.000
243	A	280	LYS	1	0.961	0.981	60.407	0.030	0.030	0.000	0.000	0.000	0.000
244	A	281	GLU	-1	-0.881	-0.956	57.680	-0.035	-0.035	0.000	0.000	0.000	0.000
245	A	282	THR	0	-0.041	-0.017	55.569	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	283	LYS	1	0.966	0.987	55.259	0.042	0.042	0.000	0.000	0.000	0.000
247	A	284	GLU	-1	-0.910	-0.967	50.961	-0.058	-0.058	0.000	0.000	0.000	0.000
248	A	285	LEU	0	-0.043	0.003	53.225	0.000	0.000	0.000	0.000	0.000	0.000
249	A	286	ALA	0	0.058	0.029	47.634	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	287	SER	0	0.010	-0.010	45.672	0.002	0.002	0.000	0.000	0.000	0.000
251	A	288	TYR	0	-0.106	-0.064	46.040	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	289	SER	0	-0.004	0.004	48.583	0.001	0.001	0.000	0.000	0.000	0.000
253	A	290	PHE	0	0.011	-0.002	50.237	0.001	0.001	0.000	0.000	0.000	0.000
254	A	291	ASN	0	-0.013	-0.022	47.832	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	292	LYS	1	0.804	0.886	48.403	0.062	0.062	0.000	0.000	0.000	0.000
256	A	293	ASN	0	0.002	0.023	51.640	0.002	0.002	0.000	0.000	0.000	0.000
257	A	294	SER	0	0.054	0.024	53.599	0.001	0.001	0.000	0.000	0.000	0.000
258	A	295	TYR	0	-0.066	-0.033	55.280	0.002	0.002	0.000	0.000	0.000	0.000
259	A	296	LEU	0	-0.020	0.014	58.308	0.001	0.001	0.000	0.000	0.000	0.000
260	A	297	LYS	1	0.836	0.913	60.266	0.032	0.032	0.000	0.000	0.000	0.000
261	A	298	LYS	1	0.808	0.903	63.696	0.031	0.031	0.000	0.000	0.000	0.000
262	A	299	LEU	0	-0.001	0.004	58.775	0.000	0.000	0.000	0.000	0.000	0.000
263	A	300	GLU	-1	-0.858	-0.936	62.944	-0.030	-0.030	0.000	0.000	0.000	0.000
264	A	301	LEU	0	0.004	0.004	59.438	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	302	ASN	0	0.002	0.017	60.639	0.000	0.000	0.000	0.000	0.000	0.000
266	A	303	GLU	-1	-0.758	-0.887	63.199	-0.033	-0.033	0.000	0.000	0.000	0.000
267	A	304	GLY	0	-0.019	-0.011	62.517	0.000	0.000	0.000	0.000	0.000	0.000
268	A	305	LEU	0	-0.042	-0.007	57.702	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	306	GLU	-1	-0.893	-0.934	57.429	-0.042	-0.042	0.000	0.000	0.000	0.000
270	A	307	LYS	1	0.879	0.934	49.751	0.060	0.060	0.000	0.000	0.000	0.000
271	A	308	ILE	0	0.012	0.014	55.213	0.000	0.000	0.000	0.000	0.000	0.000
272	A	309	GLY	0	0.032	0.015	51.086	0.000	0.000	0.000	0.000	0.000	0.000
273	A	310	THR	0	-0.059	-0.055	47.729	0.000	0.000	0.000	0.000	0.000	0.000
274	A	311	PHE	0	0.002	-0.027	47.959	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	312	ALA	0	-0.017	0.019	51.210	0.000	0.000	0.000	0.000	0.000	0.000
276	A	313	PHE	0	0.032	0.004	52.706	0.000	0.000	0.000	0.000	0.000	0.000
277	A	314	ALA	0	0.006	0.017	51.288	0.001	0.001	0.000	0.000	0.000	0.000
278	A	315	ASP	-1	-0.813	-0.892	51.307	-0.061	-0.061	0.000	0.000	0.000	0.000
279	A	316	ALA	0	-0.019	0.016	54.343	0.000	0.000	0.000	0.000	0.000	0.000
280	A	317	ILE	0	-0.002	-0.026	55.943	0.002	0.002	0.000	0.000	0.000	0.000
281	A	318	LYS	1	0.896	0.935	58.559	0.041	0.041	0.000	0.000	0.000	0.000
282	A	319	LEU	0	-0.032	0.010	59.560	0.001	0.001	0.000	0.000	0.000	0.000
283	A	320	GLU	-1	-0.878	-0.939	61.971	-0.033	-0.033	0.000	0.000	0.000	0.000
284	A	321	GLU	-1	-0.855	-0.923	65.390	-0.030	-0.030	0.000	0.000	0.000	0.000
285	A	322	ILE	0	0.035	0.008	60.507	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	323	SER	0	-0.034	0.007	64.702	0.001	0.001	0.000	0.000	0.000	0.000
287	A	324	LEU	0	-0.004	-0.021	62.044	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	325	PRO	0	0.007	0.021	63.008	0.001	0.001	0.000	0.000	0.000	0.000
289	A	326	ASN	0	-0.044	-0.064	65.727	0.000	0.000	0.000	0.000	0.000	0.000
290	A	327	SER	0	-0.023	-0.020	62.932	0.000	0.000	0.000	0.000	0.000	0.000
291	A	328	LEU	0	-0.066	-0.019	59.559	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	329	GLU	-1	-0.769	-0.874	59.558	-0.039	-0.039	0.000	0.000	0.000	0.000
293	A	330	THR	0	-0.031	-0.014	55.060	0.000	0.000	0.000	0.000	0.000	0.000
294	A	331	ILE	0	0.021	0.020	57.087	0.000	0.000	0.000	0.000	0.000	0.000
295	A	332	GLU	-1	-0.801	-0.902	50.693	-0.062	-0.062	0.000	0.000	0.000	0.000
296	A	333	ARG	1	0.959	0.973	47.461	0.068	0.068	0.000	0.000	0.000	0.000
297	A	334	LEU	0	0.001	0.008	51.047	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	335	ALA	0	-0.015	0.020	53.785	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	336	PHE	0	0.029	0.016	55.193	0.000	0.000	0.000	0.000	0.000	0.000
300	A	337	TYR	0	0.002	-0.013	51.359	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	338	GLY	0	0.088	0.051	55.761	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	339	ASN	0	-0.095	-0.059	57.365	0.000	0.000	0.000	0.000	0.000	0.000
303	A	340	LEU	0	0.013	-0.016	58.410	0.002	0.002	0.000	0.000	0.000	0.000
304	A	341	GLU	-1	-0.786	-0.875	61.620	-0.034	-0.034	0.000	0.000	0.000	0.000
305	A	342	LEU	0	-0.039	0.004	62.015	0.001	0.001	0.000	0.000	0.000	0.000
306	A	343	LYS	1	0.847	0.909	64.815	0.032	0.032	0.000	0.000	0.000	0.000
307	A	344	GLU	-1	-0.930	-0.947	67.834	-0.029	-0.029	0.000	0.000	0.000	0.000
308	A	345	LEU	0	-0.002	0.003	62.902	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	346	ILE	0	0.031	0.015	67.306	0.001	0.001	0.000	0.000	0.000	0.000
310	A	347	LEU	0	-0.017	-0.014	63.795	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	348	PRO	0	0.050	0.026	65.131	0.001	0.001	0.000	0.000	0.000	0.000
312	A	349	ASP	-1	-0.770	-0.877	67.805	-0.030	-0.030	0.000	0.000	0.000	0.000
313	A	350	ASN	0	-0.020	-0.017	66.720	0.001	0.001	0.000	0.000	0.000	0.000
314	A	351	VAL	0	-0.022	0.016	61.706	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	352	LYS	1	0.804	0.889	61.277	0.040	0.040	0.000	0.000	0.000	0.000
316	A	353	ASN	0	-0.063	-0.031	57.424	0.000	0.000	0.000	0.000	0.000	0.000
317	A	354	PHE	0	0.068	0.021	58.640	0.000	0.000	0.000	0.000	0.000	0.000
318	A	355	GLY	0	-0.023	-0.010	54.688	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	356	LYS	1	0.893	0.953	52.693	0.058	0.058	0.000	0.000	0.000	0.000
320	A	357	HIS	0	0.013	-0.018	54.557	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	358	VAL	0	-0.024	0.015	56.187	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	359	MET	0	-0.005	0.012	57.770	0.000	0.000	0.000	0.000	0.000	0.000
323	A	360	ASN	0	-0.056	-0.051	57.055	0.000	0.000	0.000	0.000	0.000	0.000
324	A	361	GLY	0	0.031	0.020	58.477	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	362	LEU	0	-0.012	-0.007	59.974	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	363	PRO	0	0.046	0.028	61.884	0.001	0.001	0.000	0.000	0.000	0.000
327	A	364	LYS	1	0.817	0.893	64.915	0.036	0.036	0.000	0.000	0.000	0.000
328	A	365	LEU	0	-0.026	0.013	65.352	0.001	0.001	0.000	0.000	0.000	0.000
329	A	366	LYS	1	0.935	0.954	67.742	0.030	0.030	0.000	0.000	0.000	0.000
330	A	367	SER	0	-0.051	-0.036	70.702	0.001	0.001	0.000	0.000	0.000	0.000
331	A	368	LEU	0	0.041	0.018	66.475	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	369	THR	0	0.008	0.009	69.935	0.001	0.001	0.000	0.000	0.000	0.000
333	A	370	ILE	0	-0.015	-0.014	67.972	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	371	GLY	0	0.081	0.027	69.422	0.001	0.001	0.000	0.000	0.000	0.000
335	A	372	ASN	0	-0.060	-0.058	71.001	0.000	0.000	0.000	0.000	0.000	0.000
336	A	373	ASN	0	-0.036	-0.008	70.010	0.001	0.001	0.000	0.000	0.000	0.000
337	A	374	ILE	0	0.016	0.031	66.489	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	375	ASN	0	-0.066	-0.047	68.780	0.001	0.001	0.000	0.000	0.000	0.000
339	A	376	SER	0	-0.010	-0.007	65.682	0.000	0.000	0.000	0.000	0.000	0.000
340	A	377	LEU	0	-0.013	0.005	65.177	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	378	PRO	0	0.017	0.012	59.994	0.000	0.000	0.000	0.000	0.000	0.000
342	A	379	SER	0	-0.007	-0.042	58.953	0.001	0.001	0.000	0.000	0.000	0.000
343	A	380	PHE	0	-0.052	-0.052	56.840	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	381	PHE	0	-0.002	0.020	59.193	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	382	LEU	0	0.025	0.016	61.506	0.000	0.000	0.000	0.000	0.000	0.000
346	A	383	SER	0	0.018	0.010	59.755	0.000	0.000	0.000	0.000	0.000	0.000
347	A	384	GLY	0	0.025	0.002	60.349	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	385	VAL	0	0.005	0.006	60.719	0.001	0.001	0.000	0.000	0.000	0.000
349	A	386	LEU	0	-0.006	-0.017	63.058	0.000	0.000	0.000	0.000	0.000	0.000
350	A	387	ASP	-1	-0.868	-0.940	66.172	-0.036	-0.036	0.000	0.000	0.000	0.000
351	A	388	SER	0	-0.049	-0.025	68.609	0.001	0.001	0.000	0.000	0.000	0.000
352	A	389	LEU	0	-0.061	-0.009	67.917	0.001	0.001	0.000	0.000	0.000	0.000
353	A	390	LYS	1	0.839	0.913	70.861	0.027	0.027	0.000	0.000	0.000	0.000
354	A	391	GLU	-1	-0.836	-0.919	73.533	-0.026	-0.026	0.000	0.000	0.000	0.000
355	A	392	ILE	0	0.012	0.010	69.715	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	393	HIS	0	-0.015	-0.006	72.987	0.001	0.001	0.000	0.000	0.000	0.000
357	A	394	ILE	0	-0.023	-0.015	72.039	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	395	LYS	1	0.871	0.921	73.587	0.029	0.029	0.000	0.000	0.000	0.000
359	A	396	ASN	0	-0.026	-0.016	72.745	0.001	0.001	0.000	0.000	0.000	0.000
360	A	397	LYS	1	0.967	0.981	74.867	0.025	0.025	0.000	0.000	0.000	0.000
361	A	398	SER	0	-0.014	0.008	73.519	0.001	0.001	0.000	0.000	0.000	0.000
362	A	399	THR	0	-0.001	-0.037	76.186	0.000	0.000	0.000	0.000	0.000	0.000
363	A	400	GLU	-1	-0.881	-0.918	72.830	-0.027	-0.027	0.000	0.000	0.000	0.000
364	A	401	PHE	0	-0.059	-0.016	71.139	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	402	SER	0	0.012	0.012	68.381	0.000	0.000	0.000	0.000	0.000	0.000
366	A	403	VAL	0	0.012	0.001	67.596	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	404	LYS	1	0.944	0.979	62.666	0.040	0.040	0.000	0.000	0.000	0.000
368	A	405	LYS	1	0.915	0.940	65.648	0.033	0.033	0.000	0.000	0.000	0.000
369	A	406	ASP	-1	-0.811	-0.874	60.172	-0.044	-0.044	0.000	0.000	0.000	0.000
370	A	407	THR	0	-0.063	-0.016	62.270	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	408	PHE	0	0.024	-0.009	63.681	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	409	ALA	0	-0.001	0.004	62.852	0.000	0.000	0.000	0.000	0.000	0.000
373	A	410	ILE	0	-0.010	-0.013	64.775	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	411	PRO	0	0.048	0.027	67.552	0.000	0.000	0.000	0.000	0.000	0.000
375	A	412	GLU	-1	-0.803	-0.903	70.330	-0.029	-0.029	0.000	0.000	0.000	0.000
376	A	413	THR	0	-0.023	-0.018	73.531	0.001	0.001	0.000	0.000	0.000	0.000
377	A	414	VAL	0	-0.065	-0.007	70.601	0.001	0.001	0.000	0.000	0.000	0.000
378	A	415	LYS	1	0.915	0.963	74.090	0.026	0.026	0.000	0.000	0.000	0.000
379	A	416	PHE	0	0.020	-0.003	70.835	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	417	TYR	0	-0.009	0.009	76.410	0.001	0.001	0.000	0.000	0.000	0.000
381	A	418	VAL	0	-0.001	-0.012	76.168	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	419	THR	0	0.020	-0.010	78.350	0.001	0.001	0.000	0.000	0.000	0.000
383	A	420	SER	0	0.002	-0.002	79.724	0.001	0.001	0.000	0.000	0.000	0.000
384	A	421	GLU	-1	-0.774	-0.887	80.809	-0.024	-0.024	0.000	0.000	0.000	0.000
385	A	422	HIS	0	0.020	0.030	76.605	0.000	0.000	0.000	0.000	0.000	0.000
386	A	423	ILE	0	0.018	0.007	75.061	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	424	LYS	1	0.869	0.918	76.370	0.023	0.023	0.000	0.000	0.000	0.000
388	A	425	ASP	-1	-0.851	-0.914	77.766	-0.025	-0.025	0.000	0.000	0.000	0.000
389	A	426	VAL	0	-0.017	-0.005	72.513	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	427	LEU	0	-0.026	-0.015	71.973	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	428	LYS	1	0.874	0.917	73.581	0.025	0.025	0.000	0.000	0.000	0.000
392	A	429	SER	0	-0.015	0.019	73.188	0.000	0.000	0.000	0.000	0.000	0.000
393	A	430	ASN	0	-0.112	-0.081	69.212	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	431	LEU	0	0.007	0.018	69.342	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	432	SER	0	-0.007	-0.002	67.757	0.000	0.000	0.000	0.000	0.000	0.000
396	A	433	THR	0	-0.076	-0.042	69.885	0.000	0.000	0.000	0.000	0.000	0.000
397	A	434	SER	0	-0.030	-0.032	72.515	0.000	0.000	0.000	0.000	0.000	0.000
398	A	435	ASN	0	-0.048	-0.018	72.679	0.000	0.000	0.000	0.000	0.000	0.000
399	A	436	ASP	-1	-0.869	-0.917	76.368	-0.024	-0.024	0.000	0.000	0.000	0.000
400	A	437	ILE	0	-0.016	-0.014	76.490	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	438	ILE	0	-0.018	-0.005	79.632	0.001	0.001	0.000	0.000	0.000	0.000
402	A	439	VAL	0	-0.029	-0.010	81.218	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	440	GLU	-1	-0.990	-0.991	82.292	-0.023	-0.023	0.000	0.000	0.000	0.000
404	A	441	LYS	1	0.931	0.958	84.345	0.020	0.020	0.000	0.000	0.000	0.000
405	A	442	VAL	0	0.035	0.022	86.563	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:38:THR)