FMO DATABASE

FMODB ID: N986Q

Calculation Name: 2V3C-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2V3C

Chain ID: C

ChEMBL ID:

UniProt ID: Q58440

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:

Apendix: None

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	403
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6267642.166266
FMO2-HF: Nuclear repulsion	6111587.032048
FMO2-HF: Total energy	-156055.134218
FMO2-MP2: Total energy	-156516.098801

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(C:2:MET)

Summations of interaction energy for fragment #1(C:2: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.
-5.32	-50.456	89.999	-17.753	-27.108	-0.07

Interaction energy analysis for fragmet #1(C:2:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.121 / q_NPA : -0.039

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	C	4	LYS	1	0.956	0.934	3.543	-2.106	0.223	0.024	-1.093	-1.260	0.005
4	C	5	LEU	0	0.018	0.009	2.094	-4.798	-3.235	2.193	-1.582	-2.174	0.011
5	C	6	GLY	0	0.082	0.017	3.973	-1.334	-1.085	0.003	-0.071	-0.181	0.000
6	C	7	GLU	-1	-0.999	-0.954	6.007	0.368	0.368	0.000	0.000	0.000	0.000
7	C	8	ASN	0	-0.098	-0.066	7.567	-0.275	-0.275	0.000	0.000	0.000	0.000
8	C	9	LEU	0	0.010	0.024	7.463	-0.160	-0.160	0.000	0.000	0.000	0.000
9	C	10	ASN	0	0.037	0.006	9.200	-0.035	-0.035	0.000	0.000	0.000	0.000
10	C	11	LYS	1	0.988	0.981	11.515	-0.187	-0.187	0.000	0.000	0.000	0.000
11	C	12	ALA	0	-0.039	-0.046	13.063	0.000	0.000	0.000	0.000	0.000	0.000
12	C	13	LEU	0	0.038	-0.019	13.200	-0.001	-0.001	0.000	0.000	0.000	0.000
13	C	14	ASN	0	0.032	0.016	15.415	0.034	0.034	0.000	0.000	0.000	0.000
14	C	15	LYS	1	0.859	0.954	16.707	-0.126	-0.126	0.000	0.000	0.000	0.000
15	C	16	LEU	0	-0.082	-0.022	18.794	0.002	0.002	0.000	0.000	0.000	0.000
16	C	17	LYS	1	0.970	1.005	21.172	0.006	0.006	0.000	0.000	0.000	0.000
17	C	18	ALA	0	0.012	-0.033	23.789	-0.009	-0.009	0.000	0.000	0.000	0.000
18	C	19	ALA	0	-0.052	-0.021	27.242	0.006	0.006	0.000	0.000	0.000	0.000
19	C	20	ALA	0	0.050	0.035	28.535	0.000	0.000	0.000	0.000	0.000	0.000
20	C	21	PHE	0	0.004	-0.006	28.524	0.001	0.001	0.000	0.000	0.000	0.000
21	C	22	VAL	0	-0.022	-0.021	25.096	0.004	0.004	0.000	0.000	0.000	0.000
22	C	23	ASP	-1	-0.886	-0.921	28.018	0.006	0.006	0.000	0.000	0.000	0.000
23	C	24	LYS	1	1.005	0.988	27.848	-0.031	-0.031	0.000	0.000	0.000	0.000
24	C	25	LYS	1	0.913	0.938	26.030	-0.052	-0.052	0.000	0.000	0.000	0.000
25	C	26	LEU	0	0.044	0.040	22.457	0.007	0.007	0.000	0.000	0.000	0.000
26	C	27	ILE	0	0.120	0.059	20.921	0.007	0.007	0.000	0.000	0.000	0.000
27	C	28	LYS	1	0.898	0.943	20.329	-0.060	-0.060	0.000	0.000	0.000	0.000
28	C	29	GLU	-1	-1.020	-1.017	19.935	0.104	0.104	0.000	0.000	0.000	0.000
29	C	30	VAL	0	0.035	0.045	15.828	0.017	0.017	0.000	0.000	0.000	0.000
30	C	31	ILE	0	0.062	0.029	15.798	0.032	0.032	0.000	0.000	0.000	0.000
31	C	32	LYS	1	0.968	0.973	15.380	-0.111	-0.111	0.000	0.000	0.000	0.000
32	C	33	ASP	-1	-0.909	-0.976	13.908	0.355	0.355	0.000	0.000	0.000	0.000
33	C	34	ILE	0	-0.039	0.005	11.774	0.083	0.083	0.000	0.000	0.000	0.000
34	C	35	GLN	0	0.009	-0.017	10.636	0.023	0.023	0.000	0.000	0.000	0.000
35	C	36	ARG	1	0.872	0.906	10.832	-0.410	-0.410	0.000	0.000	0.000	0.000
36	C	37	ALA	0	0.041	0.038	7.491	0.142	0.142	0.000	0.000	0.000	0.000
37	C	38	LEU	0	0.065	0.015	6.777	0.291	0.291	0.000	0.000	0.000	0.000
38	C	39	ILE	0	-0.044	0.003	7.638	0.000	0.000	0.000	0.000	0.000	0.000
39	C	40	GLN	0	-0.011	0.018	8.190	-0.055	-0.055	0.000	0.000	0.000	0.000
40	C	41	ALA	0	-0.068	-0.006	3.503	0.081	0.269	0.005	-0.049	-0.144	0.000
41	C	42	ASP	-1	-0.972	-1.022	5.254	-0.176	-0.109	-0.001	0.001	-0.066	0.000
42	C	43	VAL	0	0.073	0.077	7.112	-0.053	-0.053	0.000	0.000	0.000	0.000
43	C	44	ASN	0	0.061	0.007	9.567	0.005	0.005	0.000	0.000	0.000	0.000
44	C	45	VAL	0	0.063	0.061	13.325	-0.032	-0.032	0.000	0.000	0.000	0.000
45	C	46	LYS	1	0.942	0.966	14.773	-0.122	-0.122	0.000	0.000	0.000	0.000
46	C	47	LEU	0	-0.005	-0.014	13.224	-0.020	-0.020	0.000	0.000	0.000	0.000
47	C	48	VAL	0	0.052	0.029	11.595	-0.027	-0.027	0.000	0.000	0.000	0.000
48	C	49	LEU	0	-0.027	-0.018	14.315	-0.018	-0.018	0.000	0.000	0.000	0.000
49	C	50	LYS	1	0.880	0.958	17.817	-0.086	-0.086	0.000	0.000	0.000	0.000
50	C	51	MET	0	0.055	0.066	13.297	-0.001	-0.001	0.000	0.000	0.000	0.000
51	C	52	SER	0	-0.031	-0.030	16.129	-0.008	-0.008	0.000	0.000	0.000	0.000
52	C	53	LYS	1	0.930	0.950	17.974	-0.048	-0.048	0.000	0.000	0.000	0.000
53	C	54	GLU	-1	-0.921	-0.968	20.017	0.000	0.000	0.000	0.000	0.000	0.000
54	C	55	ILE	0	0.069	0.032	16.679	-0.012	-0.012	0.000	0.000	0.000	0.000
55	C	56	GLU	-1	-0.917	-0.947	21.111	0.051	0.051	0.000	0.000	0.000	0.000
56	C	57	ARG	1	0.883	0.954	23.921	-0.006	-0.006	0.000	0.000	0.000	0.000
57	C	58	ARG	1	0.890	0.933	21.512	0.043	0.043	0.000	0.000	0.000	0.000
58	C	59	ALA	0	0.048	0.004	23.117	-0.006	-0.006	0.000	0.000	0.000	0.000
59	C	60	LEU	0	-0.126	-0.057	24.650	0.002	0.002	0.000	0.000	0.000	0.000
60	C	61	GLU	-1	-0.936	-0.997	27.445	0.001	0.001	0.000	0.000	0.000	0.000
61	C	62	GLU	-1	-0.855	-0.894	28.460	-0.032	-0.032	0.000	0.000	0.000	0.000
62	C	63	LYS	1	0.823	0.955	27.197	0.014	0.014	0.000	0.000	0.000	0.000
63	C	64	THR	0	0.051	0.014	29.050	0.003	0.003	0.000	0.000	0.000	0.000
64	C	65	PRO	0	-0.090	-0.057	29.598	-0.004	-0.004	0.000	0.000	0.000	0.000
65	C	66	LYS	1	1.002	1.003	29.940	0.038	0.038	0.000	0.000	0.000	0.000
66	C	67	GLY	0	0.068	0.002	29.196	-0.002	-0.002	0.000	0.000	0.000	0.000
67	C	68	LEU	0	0.049	0.040	24.702	0.007	0.007	0.000	0.000	0.000	0.000
68	C	69	SER	0	-0.033	-0.044	27.358	0.001	0.001	0.000	0.000	0.000	0.000
69	C	70	LYN	0	0.024	0.016	25.765	0.002	0.002	0.000	0.000	0.000	0.000
70	C	71	LYS	1	0.918	0.968	23.169	0.081	0.081	0.000	0.000	0.000	0.000
71	C	72	GLU	-1	-0.866	-0.940	22.529	-0.115	-0.115	0.000	0.000	0.000	0.000
72	C	73	HIS	0	0.078	0.049	22.241	-0.016	-0.016	0.000	0.000	0.000	0.000
73	C	74	ILE	0	-0.021	0.012	19.758	-0.006	-0.006	0.000	0.000	0.000	0.000
74	C	75	ILE	0	-0.020	0.025	17.331	0.007	0.007	0.000	0.000	0.000	0.000
75	C	76	LYS	1	1.007	0.993	18.015	0.055	0.055	0.000	0.000	0.000	0.000
76	C	77	ILE	0	-0.119	-0.059	19.132	-0.009	-0.009	0.000	0.000	0.000	0.000
77	C	78	VAL	0	0.012	-0.009	14.000	0.004	0.004	0.000	0.000	0.000	0.000
78	C	79	TYR	0	0.043	0.036	13.944	0.009	0.009	0.000	0.000	0.000	0.000
79	C	80	GLU	-1	-0.891	-0.953	15.376	-0.182	-0.182	0.000	0.000	0.000	0.000
80	C	81	GLU	-1	-0.861	-0.924	17.148	-0.030	-0.030	0.000	0.000	0.000	0.000
81	C	82	LEU	0	-0.040	-0.062	9.705	0.017	0.017	0.000	0.000	0.000	0.000
82	C	83	VAL	0	0.000	-0.013	12.247	-0.014	-0.014	0.000	0.000	0.000	0.000
83	C	84	LYS	1	0.892	0.941	13.075	0.050	0.050	0.000	0.000	0.000	0.000
84	C	85	LEU	0	-0.114	-0.033	10.461	0.050	0.050	0.000	0.000	0.000	0.000
85	C	86	LEU	0	-0.042	-0.034	7.232	0.026	0.026	0.000	0.000	0.000	0.000
86	C	87	GLY	0	0.030	0.008	10.745	0.034	0.034	0.000	0.000	0.000	0.000
87	C	88	GLU	-1	-0.974	-0.984	13.780	-0.073	-0.073	0.000	0.000	0.000	0.000
88	C	89	GLU	-1	-0.918	-0.990	16.853	-0.113	-0.113	0.000	0.000	0.000	0.000
89	C	90	ALA	0	0.044	0.018	17.292	0.017	0.017	0.000	0.000	0.000	0.000
90	C	91	LYN	0	-0.050	0.013	15.193	0.018	0.018	0.000	0.000	0.000	0.000
91	C	92	LYS	1	0.878	0.952	17.088	0.036	0.036	0.000	0.000	0.000	0.000
92	C	93	LEU	0	-0.067	-0.043	18.637	0.007	0.007	0.000	0.000	0.000	0.000
93	C	94	GLU	-1	-0.818	-0.890	20.598	0.009	0.009	0.000	0.000	0.000	0.000
94	C	95	LEU	0	0.028	0.003	23.379	0.001	0.001	0.000	0.000	0.000	0.000
95	C	96	ASN	0	0.000	-0.011	25.972	0.005	0.005	0.000	0.000	0.000	0.000
96	C	97	PRO	0	-0.010	0.014	29.662	-0.004	-0.004	0.000	0.000	0.000	0.000
97	C	98	LYS	1	0.832	0.936	32.531	-0.003	-0.003	0.000	0.000	0.000	0.000
98	C	99	LYS	1	0.924	0.950	33.418	0.010	0.010	0.000	0.000	0.000	0.000
99	C	100	GLN	0	0.034	0.014	32.449	0.000	0.000	0.000	0.000	0.000	0.000
100	C	101	ASN	0	0.115	0.059	27.311	-0.005	-0.005	0.000	0.000	0.000	0.000
101	C	102	VAL	0	-0.023	-0.022	28.648	-0.001	-0.001	0.000	0.000	0.000	0.000
102	C	103	ILE	0	0.022	0.032	21.982	0.002	0.002	0.000	0.000	0.000	0.000
103	C	104	LEU	0	0.016	-0.006	24.548	-0.001	-0.001	0.000	0.000	0.000	0.000
104	C	105	LEU	0	-0.035	0.016	18.757	0.012	0.012	0.000	0.000	0.000	0.000
105	C	106	VAL	0	0.057	-0.004	20.352	-0.005	-0.005	0.000	0.000	0.000	0.000
106	C	107	GLY	0	0.071	0.001	17.900	0.031	0.031	0.000	0.000	0.000	0.000
107	C	108	ILE	0	-0.034	0.032	17.682	-0.015	-0.015	0.000	0.000	0.000	0.000
108	C	109	GLN	0	-0.006	0.028	17.863	0.014	0.014	0.000	0.000	0.000	0.000
109	C	110	GLY	0	-0.074	-0.061	16.289	0.001	0.001	0.000	0.000	0.000	0.000
110	C	111	SER	0	0.044	0.031	13.490	0.025	0.025	0.000	0.000	0.000	0.000
111	C	112	GLY	0	-0.062	-0.043	13.589	-0.027	-0.027	0.000	0.000	0.000	0.000
112	C	113	LYN	0	0.013	0.025	14.471	-0.037	-0.037	0.000	0.000	0.000	0.000
113	C	114	THR	0	0.084	0.041	17.414	-0.018	-0.018	0.000	0.000	0.000	0.000
114	C	115	THR	0	-0.004	-0.001	15.536	-0.021	-0.021	0.000	0.000	0.000	0.000
115	C	116	THR	0	-0.086	-0.059	13.953	-0.006	-0.006	0.000	0.000	0.000	0.000
116	C	117	ALA	0	0.090	0.065	16.236	-0.021	-0.021	0.000	0.000	0.000	0.000
117	C	118	ALA	0	0.009	-0.004	19.512	-0.020	-0.020	0.000	0.000	0.000	0.000
118	C	119	LYS	1	0.855	0.927	12.526	-0.340	-0.340	0.000	0.000	0.000	0.000
119	C	120	LEU	0	0.084	0.048	16.985	-0.031	-0.031	0.000	0.000	0.000	0.000
120	C	121	ALA	0	0.080	0.038	18.558	-0.026	-0.026	0.000	0.000	0.000	0.000
121	C	122	ARG	1	0.820	0.932	19.266	0.057	0.057	0.000	0.000	0.000	0.000
122	C	123	TYR	0	0.030	0.016	16.430	-0.019	-0.019	0.000	0.000	0.000	0.000
123	C	124	ILE	0	0.046	-0.010	19.311	-0.021	-0.021	0.000	0.000	0.000	0.000
124	C	125	GLN	0	0.000	0.006	22.525	-0.017	-0.017	0.000	0.000	0.000	0.000
125	C	126	LYS	1	0.940	0.958	18.176	0.136	0.136	0.000	0.000	0.000	0.000
126	C	127	ARG	1	0.908	0.984	18.411	0.089	0.089	0.000	0.000	0.000	0.000
127	C	128	GLY	0	-0.024	0.012	23.508	-0.002	-0.002	0.000	0.000	0.000	0.000
128	C	129	LEU	0	-0.044	-0.023	26.501	0.006	0.006	0.000	0.000	0.000	0.000
129	C	130	LYS	1	0.925	0.961	27.382	0.027	0.027	0.000	0.000	0.000	0.000
130	C	131	PRO	0	-0.022	0.001	24.859	0.004	0.004	0.000	0.000	0.000	0.000
131	C	132	ALA	0	-0.012	-0.015	27.306	-0.003	-0.003	0.000	0.000	0.000	0.000
132	C	133	LEU	0	-0.008	0.000	23.122	0.005	0.005	0.000	0.000	0.000	0.000
133	C	134	ILE	0	-0.008	-0.028	27.321	-0.007	-0.007	0.000	0.000	0.000	0.000
134	C	135	ALA	0	0.000	0.013	27.104	0.006	0.006	0.000	0.000	0.000	0.000
135	C	136	ALA	0	-0.005	0.018	27.827	-0.004	-0.004	0.000	0.000	0.000	0.000
136	C	137	ASP	-1	-0.856	-0.944	25.446	0.109	0.109	0.000	0.000	0.000	0.000
137	C	138	THR	0	-0.018	-0.007	28.598	-0.006	-0.006	0.000	0.000	0.000	0.000
138	C	139	TYR	0	-0.035	-0.017	23.884	0.004	0.004	0.000	0.000	0.000	0.000
139	C	140	ARG	1	0.783	0.872	19.994	-0.121	-0.121	0.000	0.000	0.000	0.000
140	C	141	PRO	0	0.119	0.057	27.193	0.000	0.000	0.000	0.000	0.000	0.000
141	C	142	ALA	0	0.068	0.017	24.812	-0.002	-0.002	0.000	0.000	0.000	0.000
142	C	143	ALA	0	-0.068	-0.049	23.828	0.001	0.001	0.000	0.000	0.000	0.000
143	C	144	TYR	0	0.051	0.025	24.869	0.001	0.001	0.000	0.000	0.000	0.000
144	C	145	GLU	-1	-0.990	-0.981	26.438	0.022	0.022	0.000	0.000	0.000	0.000
145	C	146	GLN	0	0.020	0.043	20.809	0.015	0.015	0.000	0.000	0.000	0.000
146	C	147	LEU	0	0.088	0.027	21.971	0.010	0.010	0.000	0.000	0.000	0.000
147	C	148	LYS	1	0.974	1.011	24.073	-0.027	-0.027	0.000	0.000	0.000	0.000
148	C	149	GLN	0	0.024	-0.027	25.064	-0.011	-0.011	0.000	0.000	0.000	0.000
149	C	150	LEU	0	-0.007	-0.008	20.300	-0.009	-0.009	0.000	0.000	0.000	0.000
150	C	151	ALA	0	-0.029	-0.027	23.829	-0.010	-0.010	0.000	0.000	0.000	0.000
151	C	152	GLU	-1	-0.814	-0.882	26.211	0.002	0.002	0.000	0.000	0.000	0.000
152	C	153	LYS	1	0.777	0.907	21.457	0.033	0.033	0.000	0.000	0.000	0.000
153	C	154	ILE	0	-0.132	-0.047	22.682	-0.012	-0.012	0.000	0.000	0.000	0.000
154	C	155	HIS	0	0.003	-0.009	26.301	0.003	0.003	0.000	0.000	0.000	0.000
155	C	156	VAL	0	-0.020	-0.012	24.864	0.001	0.001	0.000	0.000	0.000	0.000
156	C	157	PRO	0	0.036	0.030	28.160	0.003	0.003	0.000	0.000	0.000	0.000
157	C	158	ILE	0	-0.024	-0.032	27.784	0.003	0.003	0.000	0.000	0.000	0.000
158	C	159	TYR	0	-0.074	-0.039	30.382	-0.005	-0.005	0.000	0.000	0.000	0.000
159	C	160	GLY	0	0.046	0.012	31.392	0.005	0.005	0.000	0.000	0.000	0.000
160	C	161	ASP	-1	-0.836	-0.909	31.985	0.048	0.048	0.000	0.000	0.000	0.000
161	C	162	GLU	-1	-0.921	-0.955	33.477	0.043	0.043	0.000	0.000	0.000	0.000
162	C	163	THR	0	-0.050	-0.048	35.240	-0.005	-0.005	0.000	0.000	0.000	0.000
163	C	164	ARG	1	0.896	0.952	38.879	-0.026	-0.026	0.000	0.000	0.000	0.000
164	C	165	THR	0	-0.012	0.016	33.299	-0.001	-0.001	0.000	0.000	0.000	0.000
165	C	166	LYS	1	0.870	0.928	35.416	-0.039	-0.039	0.000	0.000	0.000	0.000
166	C	167	SER	0	0.095	0.043	32.048	0.002	0.002	0.000	0.000	0.000	0.000
167	C	168	PRO	0	0.028	0.001	34.098	0.000	0.000	0.000	0.000	0.000	0.000
168	C	169	VAL	0	0.005	-0.057	36.071	-0.004	-0.004	0.000	0.000	0.000	0.000
169	C	170	ASP	-1	-0.965	-0.952	34.382	0.039	0.039	0.000	0.000	0.000	0.000
170	C	171	ILE	0	0.147	0.088	31.654	0.001	0.001	0.000	0.000	0.000	0.000
171	C	172	VAL	0	-0.072	-0.017	34.158	-0.003	-0.003	0.000	0.000	0.000	0.000
172	C	173	LYS	1	0.887	0.939	37.323	-0.025	-0.025	0.000	0.000	0.000	0.000
173	C	174	GLU	-1	-0.733	-0.888	33.203	0.031	0.031	0.000	0.000	0.000	0.000
174	C	175	GLY	0	0.054	0.033	34.635	-0.002	-0.002	0.000	0.000	0.000	0.000
175	C	176	MET	0	-0.118	-0.063	35.536	-0.004	-0.004	0.000	0.000	0.000	0.000
176	C	177	GLU	-1	-0.931	-0.930	36.783	0.013	0.013	0.000	0.000	0.000	0.000
177	C	178	LYS	1	0.860	0.949	32.154	-0.023	-0.023	0.000	0.000	0.000	0.000
178	C	179	PHE	0	0.050	0.013	34.920	0.001	0.001	0.000	0.000	0.000	0.000
179	C	180	LYS	1	0.935	0.953	36.760	-0.004	-0.004	0.000	0.000	0.000	0.000
180	C	181	LYS	1	0.818	0.888	33.531	0.006	0.006	0.000	0.000	0.000	0.000
181	C	182	ALA	0	-0.004	0.020	32.082	-0.003	-0.003	0.000	0.000	0.000	0.000
182	C	183	ASP	-1	-0.888	-0.935	29.982	-0.016	-0.016	0.000	0.000	0.000	0.000
183	C	184	VAL	0	-0.019	-0.017	25.423	0.002	0.002	0.000	0.000	0.000	0.000
184	C	185	LEU	0	0.004	0.006	28.354	-0.002	-0.002	0.000	0.000	0.000	0.000
185	C	186	ILE	0	0.004	0.000	22.261	0.003	0.003	0.000	0.000	0.000	0.000
186	C	187	ILE	0	0.003	-0.007	25.495	-0.005	-0.005	0.000	0.000	0.000	0.000
187	C	188	ASP	-1	-0.876	-0.946	23.005	0.133	0.133	0.000	0.000	0.000	0.000
188	C	189	THR	0	0.077	0.019	24.561	-0.006	-0.006	0.000	0.000	0.000	0.000
189	C	190	ALA	0	-0.065	-0.009	21.954	0.000	0.000	0.000	0.000	0.000	0.000
190	C	191	GLY	0	0.076	0.053	23.874	0.002	0.002	0.000	0.000	0.000	0.000
191	C	192	ARG	1	0.865	0.940	23.467	-0.094	-0.094	0.000	0.000	0.000	0.000
192	C	193	HIS	0	0.032	0.019	23.272	-0.001	-0.001	0.000	0.000	0.000	0.000
193	C	194	LYS	1	0.996	0.962	16.597	-0.213	-0.213	0.000	0.000	0.000	0.000
194	C	195	GLU	-1	-0.945	-0.985	20.529	0.155	0.155	0.000	0.000	0.000	0.000
195	C	196	GLH	0	-0.003	-0.045	19.881	-0.006	-0.006	0.000	0.000	0.000	0.000
196	C	197	LYS	1	0.997	0.993	22.616	-0.109	-0.109	0.000	0.000	0.000	0.000
197	C	198	GLY	0	0.022	0.014	26.285	-0.006	-0.006	0.000	0.000	0.000	0.000
198	C	199	LEU	0	-0.024	0.001	20.975	-0.001	-0.001	0.000	0.000	0.000	0.000
199	C	200	LEU	0	-0.018	-0.044	23.231	-0.003	-0.003	0.000	0.000	0.000	0.000
200	C	201	GLU	-1	-0.945	-0.955	26.786	0.067	0.067	0.000	0.000	0.000	0.000
201	C	202	GLU	-1	-0.876	-0.918	27.002	0.100	0.100	0.000	0.000	0.000	0.000
202	C	203	MET	0	-0.002	0.018	25.708	-0.002	-0.002	0.000	0.000	0.000	0.000
203	C	204	LYS	1	0.982	0.965	28.460	-0.059	-0.059	0.000	0.000	0.000	0.000
204	C	205	GLN	0	0.019	0.033	31.464	-0.010	-0.010	0.000	0.000	0.000	0.000
205	C	206	ILE	0	0.040	-0.005	29.080	-0.006	-0.006	0.000	0.000	0.000	0.000
206	C	207	LYS	1	0.869	0.949	29.359	-0.067	-0.067	0.000	0.000	0.000	0.000
207	C	208	GLU	-1	-0.974	-0.982	32.047	0.041	0.041	0.000	0.000	0.000	0.000
208	C	209	ILE	0	-0.040	-0.001	34.070	-0.004	-0.004	0.000	0.000	0.000	0.000
209	C	210	THR	0	0.004	-0.011	31.933	-0.004	-0.004	0.000	0.000	0.000	0.000
210	C	211	ASN	0	-0.052	-0.015	33.538	0.002	0.002	0.000	0.000	0.000	0.000
211	C	212	PRO	0	-0.046	-0.035	27.995	-0.003	-0.003	0.000	0.000	0.000	0.000
212	C	213	ASP	-1	-0.935	-0.963	26.025	0.026	0.026	0.000	0.000	0.000	0.000
213	C	214	GLU	-1	-0.833	-0.912	21.934	0.057	0.057	0.000	0.000	0.000	0.000
214	C	215	ILE	0	-0.072	-0.038	22.626	0.003	0.003	0.000	0.000	0.000	0.000
215	C	216	ILE	0	0.014	-0.008	17.576	0.006	0.006	0.000	0.000	0.000	0.000
216	C	217	LEU	0	-0.030	-0.010	16.912	0.005	0.005	0.000	0.000	0.000	0.000
217	C	218	VAL	0	-0.029	-0.037	13.674	0.044	0.044	0.000	0.000	0.000	0.000
218	C	219	ILE	0	-0.015	0.019	11.162	0.015	0.015	0.000	0.000	0.000	0.000
219	C	220	ASP	-1	-0.853	-0.957	9.914	0.655	0.655	0.000	0.000	0.000	0.000
220	C	221	GLY	0	0.124	0.062	5.945	-0.087	-0.087	0.000	0.000	0.000	0.000
221	C	222	THR	0	0.112	0.034	6.219	-0.505	-0.505	0.000	0.000	0.000	0.000
222	C	223	ILE	0	-0.144	-0.057	7.063	-0.245	-0.245	0.000	0.000	0.000	0.000
223	C	224	GLY	0	-0.053	-0.037	7.216	-0.105	-0.105	0.000	0.000	0.000	0.000
224	C	225	GLN	0	0.066	0.022	8.208	0.026	0.026	0.000	0.000	0.000	0.000
225	C	226	GLN	0	-0.048	-0.025	10.823	-0.040	-0.040	0.000	0.000	0.000	0.000
226	C	227	ALA	0	0.021	0.004	10.762	-0.037	-0.037	0.000	0.000	0.000	0.000
227	C	228	GLY	0	0.077	0.035	12.607	-0.029	-0.029	0.000	0.000	0.000	0.000
228	C	229	ILE	0	-0.050	-0.034	14.959	-0.041	-0.041	0.000	0.000	0.000	0.000
229	C	230	GLN	0	0.036	0.009	15.414	-0.021	-0.021	0.000	0.000	0.000	0.000
230	C	231	ALA	0	0.040	0.069	16.000	-0.023	-0.023	0.000	0.000	0.000	0.000
231	C	232	LYS	1	0.970	0.991	17.887	-0.183	-0.183	0.000	0.000	0.000	0.000
232	C	233	ALA	0	-0.031	0.005	21.005	-0.015	-0.015	0.000	0.000	0.000	0.000
233	C	234	PHE	0	0.063	0.043	20.357	-0.007	-0.007	0.000	0.000	0.000	0.000
234	C	235	LYS	1	1.042	1.005	21.614	-0.095	-0.095	0.000	0.000	0.000	0.000
235	C	236	GLU	-1	-1.078	-1.047	23.344	0.078	0.078	0.000	0.000	0.000	0.000
236	C	237	ALA	0	-0.035	-0.014	25.956	-0.006	-0.006	0.000	0.000	0.000	0.000
237	C	238	VAL	0	-0.061	-0.002	23.732	-0.009	-0.009	0.000	0.000	0.000	0.000
238	C	239	GLY	0	-0.022	-0.013	26.424	-0.001	-0.001	0.000	0.000	0.000	0.000
239	C	240	GLU	-1	-1.006	-1.019	25.093	0.032	0.032	0.000	0.000	0.000	0.000
240	C	241	ILE	0	0.045	0.034	25.031	-0.002	-0.002	0.000	0.000	0.000	0.000
241	C	242	GLY	0	-0.018	-0.017	22.212	0.004	0.004	0.000	0.000	0.000	0.000
242	C	243	SER	0	0.000	-0.004	18.071	0.000	0.000	0.000	0.000	0.000	0.000
243	C	244	ILE	0	-0.016	-0.024	13.165	0.024	0.024	0.000	0.000	0.000	0.000
244	C	245	ILE	0	0.002	0.015	12.449	-0.020	-0.020	0.000	0.000	0.000	0.000
245	C	246	VAL	0	-0.001	0.009	7.593	0.036	0.036	0.000	0.000	0.000	0.000
246	C	247	THR	0	0.006	-0.018	8.286	0.031	0.031	0.000	0.000	0.000	0.000
247	C	248	LYS	1	0.954	0.951	6.770	-0.067	-0.067	0.000	0.000	0.000	0.000
248	C	249	LEU	0	-0.019	-0.016	2.605	2.090	-2.690	5.310	3.497	-4.027	0.013
249	C	250	ASP	-1	-0.794	-0.890	2.356	10.826	-30.965	65.698	-13.503	-10.404	-0.055
250	C	251	GLY	0	-0.057	-0.012	4.219	-1.483	-1.581	-0.012	0.311	-0.202	0.001
251	C	252	SER	0	-0.065	-0.045	2.898	-0.033	1.210	0.100	-0.450	-0.893	0.001
252	C	253	ALA	0	-0.008	0.011	2.049	0.592	-7.293	14.802	-2.814	-4.102	-0.026
253	C	254	LYS	1	0.963	0.987	2.316	-5.425	-3.583	1.697	-1.513	-2.026	-0.021
254	C	255	GLY	0	0.076	0.011	3.316	-0.888	-0.240	0.032	-0.182	-0.498	0.000
255	C	256	GLY	0	0.033	0.037	3.064	-0.273	0.358	0.022	-0.173	-0.479	0.000
256	C	257	GLY	0	0.043	-0.018	4.430	-0.150	-0.044	0.000	-0.020	-0.086	0.000
257	C	258	ALA	0	-0.065	-0.029	6.312	-0.055	-0.055	0.000	0.000	0.000	0.000
258	C	259	LEU	0	0.032	0.022	5.613	-0.101	-0.101	0.000	0.000	0.000	0.000
259	C	260	SER	0	0.019	-0.010	8.789	-0.117	-0.117	0.000	0.000	0.000	0.000
260	C	261	ALA	0	-0.026	-0.002	10.815	-0.038	-0.038	0.000	0.000	0.000	0.000
261	C	262	VAL	0	-0.001	-0.031	11.952	-0.035	-0.035	0.000	0.000	0.000	0.000
262	C	263	ALA	0	0.001	0.033	12.198	-0.031	-0.031	0.000	0.000	0.000	0.000
263	C	264	GLU	-1	-1.009	-0.989	14.113	0.148	0.148	0.000	0.000	0.000	0.000
264	C	265	THR	0	-0.157	-0.073	16.637	-0.017	-0.017	0.000	0.000	0.000	0.000
265	C	266	LYS	1	1.012	0.984	17.752	-0.046	-0.046	0.000	0.000	0.000	0.000
266	C	267	ALA	0	-0.031	-0.009	18.101	-0.011	-0.011	0.000	0.000	0.000	0.000
267	C	268	PRO	0	0.065	0.044	16.992	0.013	0.013	0.000	0.000	0.000	0.000
268	C	269	ILE	0	0.003	0.013	10.645	0.039	0.039	0.000	0.000	0.000	0.000
269	C	270	LYS	1	0.877	0.927	14.039	-0.081	-0.081	0.000	0.000	0.000	0.000
270	C	271	PHE	0	-0.030	-0.024	12.249	-0.056	-0.056	0.000	0.000	0.000	0.000
271	C	272	ILE	0	0.025	0.003	6.284	0.101	0.101	0.000	0.000	0.000	0.000
272	C	273	GLY	0	-0.032	-0.022	7.642	-0.185	-0.185	0.000	0.000	0.000	0.000
273	C	274	ILE	0	-0.068	0.005	5.723	0.359	0.359	0.000	0.000	0.000	0.000
274	C	275	GLY	0	0.126	0.053	6.809	-0.013	-0.013	0.000	0.000	0.000	0.000
275	C	276	GLU	-1	-1.002	-1.002	9.486	0.194	0.194	0.000	0.000	0.000	0.000
276	C	277	GLY	0	-0.035	-0.007	12.925	0.005	0.005	0.000	0.000	0.000	0.000
277	C	278	ILE	0	-0.050	-0.053	14.128	-0.014	-0.014	0.000	0.000	0.000	0.000
278	C	279	ASP	-1	-0.970	-0.973	15.189	-0.166	-0.166	0.000	0.000	0.000	0.000
279	C	280	ASP	-1	-0.851	-0.923	10.059	-0.722	-0.722	0.000	0.000	0.000	0.000
280	C	281	LEU	0	-0.076	-0.060	10.324	0.114	0.114	0.000	0.000	0.000	0.000
281	C	282	GLU	-1	-0.935	-0.968	9.891	-0.691	-0.691	0.000	0.000	0.000	0.000
282	C	283	PRO	0	-0.033	-0.036	10.984	0.050	0.050	0.000	0.000	0.000	0.000
283	C	284	PHE	0	-0.023	0.007	7.133	-0.047	-0.047	0.000	0.000	0.000	0.000
284	C	285	ASP	-1	-0.760	-0.911	11.140	-0.205	-0.205	0.000	0.000	0.000	0.000
285	C	286	PRO	0	0.028	0.014	11.102	-0.118	-0.118	0.000	0.000	0.000	0.000
286	C	287	LYS	1	1.023	1.001	11.115	0.056	0.056	0.000	0.000	0.000	0.000
287	C	288	LYS	1	0.921	0.983	11.581	0.289	0.289	0.000	0.000	0.000	0.000
288	C	289	PHE	0	0.030	0.020	2.918	-0.688	-0.136	0.126	-0.112	-0.566	0.001
289	C	290	ILE	0	-0.019	-0.027	7.607	-0.395	-0.395	0.000	0.000	0.000	0.000
290	C	291	SER	0	0.054	0.040	9.938	0.003	0.003	0.000	0.000	0.000	0.000
291	C	292	ARG	1	0.895	0.942	6.770	1.518	1.518	0.000	0.000	0.000	0.000
292	C	293	LEU	0	-0.060	-0.003	5.000	-0.066	-0.066	0.000	0.000	0.000	0.000
293	C	294	LEU	0	-0.102	-0.061	7.983	0.186	0.186	0.000	0.000	0.000	0.000
294	C	295	GLY	0	0.075	0.053	10.820	0.128	0.128	0.000	0.000	0.000	0.000
295	C	296	MET	0	-0.106	-0.050	12.336	0.097	0.097	0.000	0.000	0.000	0.000
296	C	297	GLY	0	0.006	0.003	15.848	-0.044	-0.044	0.000	0.000	0.000	0.000
297	C	298	ASP	-1	-0.866	-0.929	15.250	-0.372	-0.372	0.000	0.000	0.000	0.000
298	C	299	LEU	0	0.016	0.019	15.089	0.040	0.040	0.000	0.000	0.000	0.000
299	C	300	GLU	-1	-0.939	-0.965	18.466	-0.171	-0.171	0.000	0.000	0.000	0.000
300	C	301	SER	0	-0.084	-0.048	19.636	0.024	0.024	0.000	0.000	0.000	0.000
301	C	302	LEU	0	-0.078	-0.062	21.299	0.017	0.017	0.000	0.000	0.000	0.000
302	C	303	LEU	0	0.057	0.028	24.389	0.010	0.010	0.000	0.000	0.000	0.000
303	C	304	GLU	-1	-0.931	-0.940	26.882	-0.102	-0.102	0.000	0.000	0.000	0.000
304	C	305	LYS	1	0.914	0.947	28.816	0.085	0.085	0.000	0.000	0.000	0.000
305	C	306	ALA	0	-0.013	-0.060	27.325	-0.001	-0.001	0.000	0.000	0.000	0.000
306	C	307	GLU	-1	-0.899	-0.930	28.681	-0.086	-0.086	0.000	0.000	0.000	0.000
307	C	308	ASP	-1	-1.002	-0.998	31.001	-0.062	-0.062	0.000	0.000	0.000	0.000
308	C	309	MET	0	-0.102	0.032	30.927	0.005	0.005	0.000	0.000	0.000	0.000
309	C	310	VAL	0	0.035	0.014	33.249	-0.001	-0.001	0.000	0.000	0.000	0.000
310	C	311	ASP	-1	-0.941	-1.016	35.690	-0.029	-0.029	0.000	0.000	0.000	0.000
311	C	312	GLU	-1	-0.836	-0.886	38.283	-0.034	-0.034	0.000	0.000	0.000	0.000
312	C	313	LYS	1	0.864	0.954	40.639	0.029	0.029	0.000	0.000	0.000	0.000
313	C	314	THR	0	-0.051	-0.007	38.988	0.001	0.001	0.000	0.000	0.000	0.000
314	C	315	GLH	0	0.099	0.008	38.043	0.001	0.001	0.000	0.000	0.000	0.000
315	C	316	GLU	-1	-0.835	-0.900	41.293	-0.028	-0.028	0.000	0.000	0.000	0.000
316	C	317	SER	0	-0.113	-0.099	44.284	0.001	0.001	0.000	0.000	0.000	0.000
317	C	318	ILE	0	-0.016	0.013	40.386	0.001	0.001	0.000	0.000	0.000	0.000
318	C	319	ASP	-1	-0.907	-1.026	44.354	-0.039	-0.039	0.000	0.000	0.000	0.000
319	C	320	ALA	0	0.054	0.045	46.196	0.001	0.001	0.000	0.000	0.000	0.000
320	C	321	ILE	0	-0.087	-0.040	48.503	0.002	0.002	0.000	0.000	0.000	0.000
321	C	322	MET	0	-0.121	0.011	42.782	0.000	0.000	0.000	0.000	0.000	0.000
322	C	323	ARG	1	0.936	0.987	48.159	0.032	0.032	0.000	0.000	0.000	0.000
323	C	324	GLY	0	-0.023	-0.020	49.753	0.000	0.000	0.000	0.000	0.000	0.000
324	C	325	LYN	0	0.176	0.112	46.795	-0.002	-0.002	0.000	0.000	0.000	0.000
325	C	326	PHE	0	-0.123	-0.082	40.240	-0.001	-0.001	0.000	0.000	0.000	0.000
326	C	327	THR	0	-0.021	0.012	41.931	0.001	0.001	0.000	0.000	0.000	0.000
327	C	328	LEU	0	-0.019	-0.026	36.996	0.000	0.000	0.000	0.000	0.000	0.000
328	C	329	ASN	0	0.029	0.010	40.525	-0.002	-0.002	0.000	0.000	0.000	0.000
329	C	330	GLU	-1	-0.847	-0.928	43.276	-0.044	-0.044	0.000	0.000	0.000	0.000
330	C	331	LEU	0	-0.107	-0.053	36.929	0.001	0.001	0.000	0.000	0.000	0.000
331	C	332	MET	0	-0.029	0.019	40.582	-0.002	-0.002	0.000	0.000	0.000	0.000
332	C	333	THR	0	0.091	0.045	41.549	0.003	0.003	0.000	0.000	0.000	0.000
333	C	334	GLN	0	-0.073	-0.070	42.805	0.004	0.004	0.000	0.000	0.000	0.000
334	C	335	LEU	0	-0.141	-0.076	37.372	0.000	0.000	0.000	0.000	0.000	0.000
335	C	336	GLU	-1	-0.730	-0.875	41.445	-0.038	-0.038	0.000	0.000	0.000	0.000
336	C	337	ALA	0	-0.046	0.005	44.142	0.002	0.002	0.000	0.000	0.000	0.000
337	C	338	ILE	0	-0.152	-0.071	40.513	0.001	0.001	0.000	0.000	0.000	0.000
338	C	339	GLU	-1	-0.925	-0.941	40.455	-0.040	-0.040	0.000	0.000	0.000	0.000
339	C	340	ASN	0	-0.006	-0.028	42.544	0.002	0.002	0.000	0.000	0.000	0.000
340	C	341	MET	0	-0.083	-0.020	45.788	0.001	0.001	0.000	0.000	0.000	0.000
341	C	365	LEU	0	-0.007	-0.024	48.493	0.000	0.000	0.000	0.000	0.000	0.000
342	C	366	THR	0	0.065	0.030	49.519	0.000	0.000	0.000	0.000	0.000	0.000
343	C	367	GLU	-1	-0.701	-0.866	46.313	-0.030	-0.030	0.000	0.000	0.000	0.000
344	C	368	ALA	0	-0.003	0.014	45.407	-0.003	-0.003	0.000	0.000	0.000	0.000
345	C	369	LYS	1	0.803	0.906	45.846	0.032	0.032	0.000	0.000	0.000	0.000
346	C	370	ILE	0	0.028	0.014	43.786	-0.002	-0.002	0.000	0.000	0.000	0.000
347	C	371	LYS	1	0.934	0.968	36.901	0.046	0.046	0.000	0.000	0.000	0.000
348	C	372	LYS	1	0.902	0.958	41.378	0.041	0.041	0.000	0.000	0.000	0.000
349	C	373	TYR	0	0.067	0.032	42.721	-0.002	-0.002	0.000	0.000	0.000	0.000
350	C	374	LYS	1	1.029	1.027	36.030	0.056	0.056	0.000	0.000	0.000	0.000
351	C	375	VAL	0	-0.101	-0.051	37.741	-0.005	-0.005	0.000	0.000	0.000	0.000
352	C	376	ILE	0	-0.015	-0.016	38.428	-0.005	-0.005	0.000	0.000	0.000	0.000
353	C	377	ILE	0	0.105	0.039	39.306	-0.005	-0.005	0.000	0.000	0.000	0.000
354	C	378	SER	0	-0.085	-0.015	34.436	-0.005	-0.005	0.000	0.000	0.000	0.000
355	C	379	SER	0	-0.079	-0.099	34.761	-0.008	-0.008	0.000	0.000	0.000	0.000
356	C	380	MET	0	-0.064	0.049	36.157	-0.002	-0.002	0.000	0.000	0.000	0.000
357	C	381	THR	0	-0.023	-0.042	34.671	-0.004	-0.004	0.000	0.000	0.000	0.000
358	C	382	LYS	1	1.047	1.014	31.048	0.121	0.121	0.000	0.000	0.000	0.000
359	C	383	GLU	-1	-0.908	-0.953	36.202	-0.079	-0.079	0.000	0.000	0.000	0.000
360	C	384	GLU	-1	-0.761	-0.853	38.512	-0.079	-0.079	0.000	0.000	0.000	0.000
361	C	385	ARG	1	0.881	0.940	33.986	0.091	0.091	0.000	0.000	0.000	0.000
362	C	386	GLU	-1	-0.881	-0.990	39.593	-0.061	-0.061	0.000	0.000	0.000	0.000
363	C	387	ASN	0	-0.046	-0.012	41.408	0.001	0.001	0.000	0.000	0.000	0.000
364	C	388	PRO	0	0.052	0.052	44.170	-0.001	-0.001	0.000	0.000	0.000	0.000
365	C	389	LYS	1	0.972	0.977	45.199	0.044	0.044	0.000	0.000	0.000	0.000
366	C	390	ILE	0	-0.069	-0.027	41.576	0.002	0.002	0.000	0.000	0.000	0.000
367	C	391	ILE	0	0.019	0.019	43.098	-0.002	-0.002	0.000	0.000	0.000	0.000
368	C	392	LYS	1	0.978	0.968	45.850	0.050	0.050	0.000	0.000	0.000	0.000
369	C	393	ALA	0	0.062	0.024	46.383	-0.002	-0.002	0.000	0.000	0.000	0.000
370	C	394	SER	0	-0.029	-0.013	43.453	-0.002	-0.002	0.000	0.000	0.000	0.000
371	C	395	ARG	1	0.904	0.952	39.187	0.076	0.076	0.000	0.000	0.000	0.000
372	C	396	ILE	0	0.065	0.034	42.000	-0.002	-0.002	0.000	0.000	0.000	0.000
373	C	397	ARG	1	0.939	0.964	43.146	0.064	0.064	0.000	0.000	0.000	0.000
374	C	398	ARG	1	0.852	0.921	36.346	0.089	0.089	0.000	0.000	0.000	0.000
375	C	399	ILE	0	0.023	0.026	38.484	-0.003	-0.003	0.000	0.000	0.000	0.000
376	C	400	ALA	0	-0.023	-0.002	39.841	0.000	0.000	0.000	0.000	0.000	0.000
377	C	401	ARG	1	0.934	1.003	39.353	0.071	0.071	0.000	0.000	0.000	0.000
378	C	402	GLY	0	-0.005	-0.009	36.102	-0.001	-0.001	0.000	0.000	0.000	0.000
379	C	403	SER	0	-0.033	-0.053	35.537	-0.002	-0.002	0.000	0.000	0.000	0.000
380	C	404	GLY	0	-0.033	-0.003	38.130	0.002	0.002	0.000	0.000	0.000	0.000
381	C	405	THR	0	-0.045	-0.029	40.218	0.005	0.005	0.000	0.000	0.000	0.000
382	C	406	THR	0	0.063	0.034	43.592	-0.002	-0.002	0.000	0.000	0.000	0.000
383	C	407	GLU	-1	-0.825	-0.948	46.148	-0.053	-0.053	0.000	0.000	0.000	0.000
384	C	408	ASN	0	-0.001	-0.015	47.434	0.000	0.000	0.000	0.000	0.000	0.000
385	C	409	ASP	-1	-0.807	-0.904	46.637	-0.041	-0.041	0.000	0.000	0.000	0.000
386	C	410	VAL	0	-0.026	-0.005	44.180	0.000	0.000	0.000	0.000	0.000	0.000
387	C	411	ARG	1	0.901	0.937	46.397	0.046	0.046	0.000	0.000	0.000	0.000
388	C	412	GLU	-1	-0.931	-0.948	49.727	-0.035	-0.035	0.000	0.000	0.000	0.000
389	C	413	VAL	0	-0.012	0.003	45.029	0.001	0.001	0.000	0.000	0.000	0.000
390	C	414	LEU	0	-0.013	-0.006	45.938	0.000	0.000	0.000	0.000	0.000	0.000
391	C	415	ARG	1	0.970	0.997	48.977	0.033	0.033	0.000	0.000	0.000	0.000
392	C	416	TYR	0	0.036	0.015	49.824	0.002	0.002	0.000	0.000	0.000	0.000
393	C	417	TYR	0	0.088	0.039	46.889	0.001	0.001	0.000	0.000	0.000	0.000
394	C	418	GLU	-1	-1.017	-1.001	49.933	-0.041	-0.041	0.000	0.000	0.000	0.000
395	C	419	THR	0	-0.127	-0.088	52.439	0.002	0.002	0.000	0.000	0.000	0.000
396	C	420	THR	0	0.016	-0.003	50.993	0.002	0.002	0.000	0.000	0.000	0.000
397	C	421	LYS	1	0.929	0.955	49.884	0.042	0.042	0.000	0.000	0.000	0.000
398	C	422	ASN	0	-0.062	-0.013	52.519	0.000	0.000	0.000	0.000	0.000	0.000
399	C	423	ALA	0	-0.012	0.005	55.899	0.001	0.001	0.000	0.000	0.000	0.000
400	C	424	ILE	0	-0.032	0.001	51.425	0.002	0.002	0.000	0.000	0.000	0.000
401	C	425	ASP	-1	-0.844	-0.931	54.619	-0.033	-0.033	0.000	0.000	0.000	0.000
402	C	426	LYS	1	0.890	0.921	56.141	0.026	0.026	0.000	0.000	0.000	0.000
403	C	427	LEU	0	-0.007	0.013	56.287	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:2:MET)