FMO DATABASE

FMODB ID: QY7LY

Calculation Name: 3U84-A-Xray372

Preferred Name: Menin

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3U84

Chain ID: A

ChEMBL ID: CHEMBL1615381

UniProt ID: O00255

Base Structure: X-ray

Registration Date: 2023-06-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	511
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9828663.602372
FMO2-HF: Nuclear repulsion	9630170.970839
FMO2-HF: Total energy	-198492.631533
FMO2-MP2: Total energy	-199075.932294

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:1:SER)

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-29.638	-37.053	23.513	-8.385	-7.712	0.028

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.046 / q_NPA : 0.059

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	3	LEU	0	0.015	0.020	3.517	-4.370	-1.741	0.000	-1.537	-1.091	0.003
4	A	4	LYS	1	0.913	0.943	4.702	4.061	4.154	-0.001	-0.006	-0.086	0.000
5	A	5	ALA	0	0.028	0.001	6.966	0.464	0.464	0.000	0.000	0.000	0.000
6	A	6	ALA	0	0.025	0.012	10.453	0.142	0.142	0.000	0.000	0.000	0.000
7	A	7	GLN	0	-0.056	-0.036	6.994	-0.782	-0.782	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.926	0.956	7.851	3.246	3.246	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.002	-0.002	12.362	0.101	0.101	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.064	-0.014	13.474	0.107	0.107	0.000	0.000	0.000	0.000
11	A	11	PHE	0	-0.009	0.016	12.808	0.058	0.058	0.000	0.000	0.000	0.000
12	A	12	PRO	0	-0.018	-0.012	17.190	-0.016	-0.016	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.033	-0.016	16.942	0.035	0.035	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.936	0.947	20.549	0.392	0.392	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.019	-0.021	24.019	0.037	0.037	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.093	0.043	23.879	-0.028	-0.028	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.792	-0.892	23.939	-0.244	-0.244	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.825	-0.877	21.075	-0.411	-0.411	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.017	0.017	19.037	-0.059	-0.059	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.027	0.021	19.558	-0.022	-0.022	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.868	0.925	20.327	0.352	0.352	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.003	0.002	13.079	-0.046	-0.046	0.000	0.000	0.000	0.000
23	A	23	PHE	0	0.044	0.002	15.768	-0.056	-0.056	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.007	0.010	17.421	0.002	0.002	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.025	-0.008	15.313	0.001	0.001	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.768	-0.862	10.859	-1.338	-1.338	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.016	-0.002	14.037	0.037	0.037	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.004	0.023	17.010	0.058	0.058	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.745	0.855	10.713	1.128	1.128	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.825	-0.904	13.131	-0.039	-0.039	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.797	-0.896	9.335	0.327	0.327	0.000	0.000	0.000	0.000
32	A	32	PRO	0	-0.046	-0.021	10.169	-0.210	-0.210	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.736	-0.852	6.341	-1.980	-1.980	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.045	0.019	9.345	-0.030	-0.030	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.007	0.003	7.731	0.020	0.020	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.037	-0.019	8.747	-0.036	-0.036	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.010	0.010	10.362	0.060	0.060	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.053	0.022	13.331	0.052	0.052	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.070	-0.029	10.522	0.029	0.029	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.018	0.007	14.268	0.011	0.011	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.051	0.017	16.406	0.024	0.024	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.004	0.006	18.010	0.026	0.026	0.000	0.000	0.000	0.000
43	A	43	PHE	0	-0.021	-0.008	18.314	0.012	0.012	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.006	-0.011	20.075	0.009	0.009	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.690	-0.827	22.292	-0.029	-0.029	0.000	0.000	0.000	0.000
46	A	46	HIS	0	-0.044	-0.027	23.066	0.035	0.035	0.000	0.000	0.000	0.000
47	A	47	PHE	0	-0.001	-0.015	22.665	0.012	0.012	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.009	0.010	25.971	0.001	0.001	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.002	0.000	27.781	0.009	0.009	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.072	-0.013	25.905	0.011	0.011	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.021	-0.031	28.539	0.008	0.008	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.897	0.957	29.222	0.084	0.084	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.034	-0.003	31.462	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.024	0.012	30.621	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	55	PRO	0	0.002	0.014	27.172	0.010	0.010	0.000	0.000	0.000	0.000
56	A	56	THR	0	0.008	-0.014	29.707	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.037	-0.015	29.605	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.026	-0.015	24.597	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	PRO	0	0.026	0.013	26.443	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.876	-0.920	20.197	-0.444	-0.444	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.046	-0.013	22.046	-0.027	-0.027	0.000	0.000	0.000	0.000
62	A	62	THR	0	-0.007	0.000	24.899	0.025	0.025	0.000	0.000	0.000	0.000
63	A	63	PHE	0	0.009	-0.008	25.786	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	64	GLN	0	-0.033	-0.016	27.264	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	65	PRO	0	-0.017	0.005	29.131	0.008	0.008	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.041	-0.017	31.640	-0.015	-0.015	0.000	0.000	0.000	0.000
67	A	67	PRO	0	0.048	0.004	33.670	0.007	0.007	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.008	0.012	35.720	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	69	PRO	0	0.018	0.010	36.666	0.000	0.000	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.879	-0.935	39.333	-0.095	-0.095	0.000	0.000	0.000	0.000
71	A	71	PRO	0	-0.054	-0.049	42.773	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	PRO	0	-0.054	-0.022	42.298	0.001	0.001	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.073	0.052	42.143	0.001	0.001	0.000	0.000	0.000	0.000
74	A	74	GLY	0	-0.029	-0.009	41.280	0.001	0.001	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.071	-0.043	36.514	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	76	THR	0	0.009	0.005	32.510	0.007	0.007	0.000	0.000	0.000	0.000
77	A	77	TYR	0	0.001	-0.015	31.175	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	78	PHE	0	0.051	0.032	22.681	0.010	0.010	0.000	0.000	0.000	0.000
79	A	79	PRO	0	0.009	0.014	23.874	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.019	-0.021	21.904	-0.022	-0.022	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.005	0.014	17.817	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.824	-0.934	18.357	-0.679	-0.679	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.018	-0.013	11.772	-0.066	-0.066	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.052	-0.041	14.033	-0.126	-0.126	0.000	0.000	0.000	0.000
85	A	85	ILE	0	0.020	0.011	14.572	-0.022	-0.022	0.000	0.000	0.000	0.000
86	A	86	ILE	0	0.008	0.002	11.710	0.015	0.015	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.013	-0.003	10.075	-0.056	-0.056	0.000	0.000	0.000	0.000
88	A	88	ALA	0	-0.001	0.010	9.386	-0.089	-0.089	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.006	0.000	10.812	0.148	0.148	0.000	0.000	0.000	0.000
90	A	90	TYR	0	-0.025	-0.031	3.831	-0.543	-0.325	0.000	-0.060	-0.158	0.000
91	A	91	ALA	0	-0.033	-0.007	5.867	0.429	0.429	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.847	0.908	6.836	0.376	0.376	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.014	0.008	8.269	0.272	0.272	0.000	0.000	0.000	0.000
94	A	94	THR	0	-0.012	-0.025	2.297	-0.007	0.692	0.619	-0.448	-0.870	-0.004
95	A	95	ALA	0	-0.037	-0.019	5.642	1.045	1.045	0.000	0.000	0.000	0.000
96	A	96	GLN	0	0.023	0.010	7.006	0.022	0.022	0.000	0.000	0.000	0.000
97	A	97	ILE	0	0.007	0.014	8.252	-0.048	-0.048	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.817	0.852	1.884	-34.294	-45.416	22.896	-6.333	-5.441	0.029
99	A	99	GLY	0	-0.006	0.003	7.871	-0.290	-0.290	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.001	0.019	10.564	-0.268	-0.268	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.070	-0.049	11.006	-0.307	-0.307	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.749	-0.834	11.632	1.760	1.760	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.002	-0.023	9.643	-0.203	-0.203	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.109	-0.073	13.309	-0.214	-0.214	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.018	-0.005	15.758	-0.138	-0.138	0.000	0.000	0.000	0.000
106	A	106	TYR	0	-0.014	-0.003	15.912	-0.076	-0.076	0.000	0.000	0.000	0.000
107	A	107	PRO	0	0.022	0.011	16.636	0.103	0.103	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.889	0.941	12.058	-1.362	-1.362	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.951	-0.962	17.835	0.375	0.375	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.021	0.012	18.979	-0.056	-0.056	0.000	0.000	0.000	0.000
111	A	111	GLY	0	-0.050	-0.024	16.702	0.079	0.079	0.000	0.000	0.000	0.000
112	A	112	VAL	0	-0.031	-0.024	17.765	-0.041	-0.041	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.019	-0.041	15.892	0.128	0.128	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.037	-0.046	17.916	-0.051	-0.051	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.889	0.933	19.898	-0.314	-0.314	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.850	-0.913	21.803	0.548	0.548	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.005	0.011	14.067	0.038	0.038	0.000	0.000	0.000	0.000
118	A	118	VAL	0	0.037	0.020	17.273	0.075	0.075	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.917	0.960	18.454	-0.436	-0.436	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.900	0.968	16.397	-1.055	-1.055	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.018	-0.006	13.435	0.030	0.030	0.000	0.000	0.000	0.000
122	A	122	SER	0	0.024	0.013	16.012	-0.048	-0.048	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.854	-0.923	19.023	0.467	0.467	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.026	0.000	13.602	-0.042	-0.042	0.000	0.000	0.000	0.000
125	A	125	ILE	0	0.002	0.014	14.066	-0.043	-0.043	0.000	0.000	0.000	0.000
126	A	126	TRP	0	-0.005	-0.010	17.359	-0.080	-0.080	0.000	0.000	0.000	0.000
127	A	127	ASN	0	-0.065	-0.049	20.107	-0.087	-0.087	0.000	0.000	0.000	0.000
128	A	128	SER	0	-0.057	-0.024	16.554	0.004	0.004	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.054	-0.018	18.703	-0.043	-0.043	0.000	0.000	0.000	0.000
130	A	130	SER	0	-0.038	-0.033	21.198	-0.023	-0.023	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.858	0.926	24.790	-0.238	-0.238	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.015	-0.005	26.978	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	133	TYR	0	-0.056	-0.043	29.870	-0.015	-0.015	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.011	0.001	32.212	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.927	0.963	33.702	-0.051	-0.051	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.856	-0.912	32.375	0.091	0.091	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.862	0.914	27.873	-0.082	-0.082	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.088	0.057	28.937	0.009	0.009	0.000	0.000	0.000	0.000
139	A	139	HIS	1	0.806	0.887	25.397	0.029	0.029	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.071	-0.024	23.181	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	141	GLN	0	0.047	0.008	21.348	0.046	0.046	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.012	0.007	18.096	0.024	0.024	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.041	-0.007	11.742	0.031	0.031	0.000	0.000	0.000	0.000
144	A	144	PHE	0	0.013	0.026	15.640	0.027	0.027	0.000	0.000	0.000	0.000
145	A	145	SER	0	0.005	0.001	17.134	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	PHE	0	-0.022	-0.004	13.603	0.009	0.009	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.007	0.000	12.004	0.028	0.028	0.000	0.000	0.000	0.000
148	A	148	THR	0	-0.016	-0.011	15.534	-0.024	-0.024	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.005	0.000	18.439	-0.009	-0.009	0.000	0.000	0.000	0.000
150	A	150	THR	0	-0.027	0.003	18.855	-0.013	-0.013	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.859	0.945	20.613	-0.132	-0.132	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.003	0.019	18.727	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.791	-0.875	22.624	0.140	0.140	0.000	0.000	0.000	0.000
154	A	154	SER	0	-0.014	-0.021	23.548	0.029	0.029	0.000	0.000	0.000	0.000
155	A	155	SER	0	0.038	0.007	23.795	0.026	0.026	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.058	0.014	20.313	0.019	0.019	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.054	-0.034	18.961	0.050	0.050	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.016	0.010	18.851	0.069	0.069	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.034	0.013	14.775	0.061	0.061	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.014	0.004	14.708	0.052	0.052	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.017	-0.002	13.931	0.167	0.167	0.000	0.000	0.000	0.000
162	A	162	VAL	0	0.029	0.028	14.144	0.175	0.175	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.033	0.017	11.202	0.095	0.095	0.000	0.000	0.000	0.000
164	A	164	ALA	0	-0.017	-0.022	9.486	0.282	0.282	0.000	0.000	0.000	0.000
165	A	165	CYS	0	-0.026	-0.014	9.625	0.513	0.513	0.000	0.000	0.000	0.000
166	A	166	GLN	0	-0.010	-0.007	7.457	0.223	0.223	0.000	0.000	0.000	0.000
167	A	167	ALA	0	-0.031	-0.010	5.347	0.292	0.292	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.043	-0.020	5.252	3.438	3.506	-0.001	-0.001	-0.066	0.000
169	A	169	GLY	0	-0.020	-0.008	7.442	-0.189	-0.189	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.057	-0.020	8.471	-0.423	-0.423	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.849	0.889	10.277	-0.323	-0.323	0.000	0.000	0.000	0.000
172	A	172	ASP	-1	-0.727	-0.824	13.070	0.602	0.602	0.000	0.000	0.000	0.000
173	A	173	VAL	0	-0.032	-0.017	14.815	-0.064	-0.064	0.000	0.000	0.000	0.000
174	A	174	HIS	0	-0.031	-0.023	15.547	0.004	0.004	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.007	-0.005	18.094	0.021	0.021	0.000	0.000	0.000	0.000
176	A	176	ALA	0	-0.033	-0.009	20.066	-0.037	-0.037	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.005	-0.011	23.747	0.011	0.011	0.000	0.000	0.000	0.000
178	A	178	SER	0	-0.008	-0.041	25.920	-0.011	-0.011	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.714	-0.871	29.189	0.052	0.052	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.833	-0.894	31.003	0.092	0.092	0.000	0.000	0.000	0.000
181	A	181	HIS	0	-0.053	-0.033	27.823	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	ALA	0	-0.003	-0.003	23.366	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	183	TRP	0	-0.063	-0.030	23.569	0.016	0.016	0.000	0.000	0.000	0.000
184	A	184	VAL	0	0.005	0.006	19.123	0.004	0.004	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.006	-0.004	20.981	-0.024	-0.024	0.000	0.000	0.000	0.000
186	A	186	PHE	0	-0.015	-0.011	19.426	0.046	0.046	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.021	0.012	20.038	-0.039	-0.039	0.000	0.000	0.000	0.000
188	A	188	PRO	0	0.015	-0.011	21.869	-0.026	-0.026	0.000	0.000	0.000	0.000
189	A	189	ASN	0	-0.070	-0.050	24.671	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.006	0.030	22.745	-0.019	-0.019	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.916	-0.950	23.626	0.176	0.176	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.006	0.015	24.307	-0.015	-0.015	0.000	0.000	0.000	0.000
193	A	193	THR	0	0.050	0.035	24.504	0.014	0.014	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.028	-0.027	22.678	0.009	0.009	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.685	-0.801	24.093	0.236	0.236	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.058	-0.031	20.500	0.031	0.031	0.000	0.000	0.000	0.000
197	A	197	THR	0	-0.019	-0.014	23.098	0.024	0.024	0.000	0.000	0.000	0.000
198	A	198	TRP	0	0.001	-0.004	25.110	0.005	0.005	0.000	0.000	0.000	0.000
199	A	199	HIS	1	0.856	0.926	28.796	-0.134	-0.134	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.103	0.071	31.596	0.003	0.003	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.823	0.882	33.524	-0.106	-0.106	0.000	0.000	0.000	0.000
202	A	202	GLY	0	-0.013	0.001	34.667	-0.009	-0.009	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.038	-0.018	33.468	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.754	-0.873	29.897	0.201	0.201	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-0.910	-0.950	29.654	0.230	0.230	0.000	0.000	0.000	0.000
206	A	206	ARG	1	0.859	0.948	31.030	-0.168	-0.168	0.000	0.000	0.000	0.000
207	A	207	ARG	1	0.798	0.883	22.137	-0.419	-0.419	0.000	0.000	0.000	0.000
208	A	208	GLY	0	-0.063	-0.042	25.294	0.005	0.005	0.000	0.000	0.000	0.000
209	A	209	GLN	0	-0.051	-0.018	26.267	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	210	THR	0	-0.034	-0.025	27.855	0.023	0.023	0.000	0.000	0.000	0.000
211	A	211	VAL	0	0.057	0.018	28.272	-0.015	-0.015	0.000	0.000	0.000	0.000
212	A	212	ASN	0	-0.016	-0.014	30.636	-0.009	-0.009	0.000	0.000	0.000	0.000
213	A	213	ALA	0	0.023	0.013	33.691	-0.013	-0.013	0.000	0.000	0.000	0.000
214	A	214	GLY	0	0.052	0.023	34.169	-0.010	-0.010	0.000	0.000	0.000	0.000
215	A	215	VAL	0	-0.050	-0.021	33.096	-0.010	-0.010	0.000	0.000	0.000	0.000
216	A	216	ALA	0	-0.050	-0.024	35.828	-0.011	-0.011	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.853	-0.925	36.943	0.134	0.134	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.802	0.890	39.405	-0.087	-0.087	0.000	0.000	0.000	0.000
219	A	219	SER	0	0.039	0.023	37.077	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	220	TRP	0	-0.038	-0.042	35.567	0.005	0.005	0.000	0.000	0.000	0.000
221	A	221	LEU	0	0.001	0.011	32.728	0.002	0.002	0.000	0.000	0.000	0.000
222	A	222	TYR	0	-0.045	-0.042	30.060	0.007	0.007	0.000	0.000	0.000	0.000
223	A	223	LEU	0	-0.024	-0.010	31.568	0.004	0.004	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.852	0.922	34.975	-0.076	-0.076	0.000	0.000	0.000	0.000
225	A	225	GLY	0	0.017	0.011	33.150	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	SER	0	-0.055	-0.022	32.991	0.004	0.004	0.000	0.000	0.000	0.000
227	A	227	TYR	0	0.008	0.028	26.848	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	228	MET	0	0.025	0.027	26.342	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	229	ARG	1	0.837	0.896	24.241	-0.128	-0.128	0.000	0.000	0.000	0.000
230	A	230	CYS	0	-0.053	-0.019	20.353	-0.027	-0.027	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.742	-0.874	19.217	0.035	0.035	0.000	0.000	0.000	0.000
232	A	232	ARG	1	0.768	0.843	12.302	-0.317	-0.317	0.000	0.000	0.000	0.000
233	A	233	LYS	1	0.828	0.925	16.201	0.200	0.200	0.000	0.000	0.000	0.000
234	A	234	MET	0	0.013	0.006	18.867	-0.012	-0.012	0.000	0.000	0.000	0.000
235	A	235	GLU	-1	-0.736	-0.841	15.603	0.266	0.266	0.000	0.000	0.000	0.000
236	A	236	VAL	0	-0.009	-0.012	15.290	-0.008	-0.008	0.000	0.000	0.000	0.000
237	A	237	ALA	0	0.029	0.006	17.799	-0.008	-0.008	0.000	0.000	0.000	0.000
238	A	238	PHE	0	0.026	0.018	19.562	0.002	0.002	0.000	0.000	0.000	0.000
239	A	239	MET	0	-0.069	-0.023	16.087	-0.009	-0.009	0.000	0.000	0.000	0.000
240	A	240	VAL	0	-0.016	-0.002	19.940	-0.022	-0.022	0.000	0.000	0.000	0.000
241	A	241	CYS	0	-0.028	-0.014	22.183	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	242	ALA	0	-0.022	0.004	22.042	0.006	0.006	0.000	0.000	0.000	0.000
243	A	243	ILE	0	-0.032	-0.002	22.715	0.002	0.002	0.000	0.000	0.000	0.000
244	A	244	ASN	0	-0.027	-0.023	24.797	0.003	0.003	0.000	0.000	0.000	0.000
245	A	245	PRO	0	0.023	-0.008	27.848	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	246	SER	0	0.023	0.018	29.950	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	247	ILE	0	-0.082	-0.045	31.890	0.004	0.004	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.888	-0.939	33.416	-0.021	-0.021	0.000	0.000	0.000	0.000
249	A	249	LEU	0	-0.060	-0.031	36.173	0.001	0.001	0.000	0.000	0.000	0.000
250	A	250	HIS	0	-0.023	-0.007	38.495	0.001	0.001	0.000	0.000	0.000	0.000
251	A	251	THR	0	-0.028	-0.017	37.212	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	252	ASP	-1	-0.794	-0.884	33.729	-0.039	-0.039	0.000	0.000	0.000	0.000
253	A	253	SER	0	-0.085	-0.078	30.516	-0.008	-0.008	0.000	0.000	0.000	0.000
254	A	254	LEU	0	0.058	0.025	31.832	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	255	GLU	-1	-0.800	-0.888	29.453	-0.125	-0.125	0.000	0.000	0.000	0.000
256	A	256	LEU	0	-0.022	-0.015	25.402	-0.015	-0.015	0.000	0.000	0.000	0.000
257	A	257	LEU	0	0.026	0.021	28.064	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	258	GLN	0	-0.006	-0.008	30.057	-0.014	-0.014	0.000	0.000	0.000	0.000
259	A	259	LEU	0	-0.063	-0.033	22.627	-0.015	-0.015	0.000	0.000	0.000	0.000
260	A	260	GLN	0	-0.016	-0.018	25.558	-0.012	-0.012	0.000	0.000	0.000	0.000
261	A	261	GLN	0	-0.017	-0.012	26.604	-0.007	-0.007	0.000	0.000	0.000	0.000
262	A	262	LYS	1	0.828	0.888	26.640	0.194	0.194	0.000	0.000	0.000	0.000
263	A	263	LEU	0	-0.038	-0.022	20.912	-0.013	-0.013	0.000	0.000	0.000	0.000
264	A	264	LEU	0	0.010	0.003	24.114	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	265	TRP	0	-0.005	-0.025	26.387	0.005	0.005	0.000	0.000	0.000	0.000
266	A	266	LEU	0	-0.028	-0.004	20.939	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	267	LEU	0	-0.014	-0.015	20.520	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	268	TYR	0	0.000	0.007	24.377	0.021	0.021	0.000	0.000	0.000	0.000
269	A	269	ASP	-1	-0.805	-0.869	27.589	-0.131	-0.131	0.000	0.000	0.000	0.000
270	A	270	LEU	0	-0.083	-0.034	21.595	-0.007	-0.007	0.000	0.000	0.000	0.000
271	A	271	GLY	0	0.008	0.010	25.129	0.004	0.004	0.000	0.000	0.000	0.000
272	A	272	HIS	0	0.010	-0.013	20.999	0.038	0.038	0.000	0.000	0.000	0.000
273	A	273	LEU	0	0.005	0.007	24.318	0.020	0.020	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.827	-0.864	26.968	-0.007	-0.007	0.000	0.000	0.000	0.000
275	A	275	ARG	1	0.844	0.926	26.864	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	276	TYR	0	0.073	0.030	24.084	0.018	0.018	0.000	0.000	0.000	0.000
277	A	277	PRO	0	0.016	0.005	28.410	-0.010	-0.010	0.000	0.000	0.000	0.000
278	A	278	MET	0	0.018	0.015	29.643	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	279	ALA	0	0.036	0.025	27.297	-0.006	-0.006	0.000	0.000	0.000	0.000
280	A	280	LEU	0	-0.040	-0.015	29.279	-0.011	-0.011	0.000	0.000	0.000	0.000
281	A	281	GLY	0	0.011	0.011	32.300	-0.005	-0.005	0.000	0.000	0.000	0.000
282	A	282	ASN	0	0.029	0.010	29.528	-0.013	-0.013	0.000	0.000	0.000	0.000
283	A	283	LEU	0	0.030	0.009	30.179	-0.006	-0.006	0.000	0.000	0.000	0.000
284	A	284	ALA	0	-0.035	-0.016	32.251	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	285	ASP	-1	-0.769	-0.859	35.106	-0.019	-0.019	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.022	-0.010	30.152	-0.004	-0.004	0.000	0.000	0.000	0.000
287	A	287	GLU	-1	-0.782	-0.850	34.229	-0.095	-0.095	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.872	-0.936	36.902	-0.027	-0.027	0.000	0.000	0.000	0.000
289	A	289	LEU	0	-0.061	-0.024	35.587	0.001	0.001	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.879	-0.937	35.739	-0.094	-0.094	0.000	0.000	0.000	0.000
291	A	291	PRO	0	-0.016	0.007	36.760	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.053	-0.052	33.867	-0.008	-0.008	0.000	0.000	0.000	0.000
293	A	293	PRO	0	-0.041	-0.046	37.215	0.004	0.004	0.000	0.000	0.000	0.000
294	A	294	GLY	0	-0.027	-0.006	37.846	-0.006	-0.006	0.000	0.000	0.000	0.000
295	A	295	ARG	1	0.773	0.875	30.669	0.123	0.123	0.000	0.000	0.000	0.000
296	A	296	PRO	0	-0.058	-0.039	36.112	0.005	0.005	0.000	0.000	0.000	0.000
297	A	297	ASP	-1	-0.790	-0.876	38.209	-0.050	-0.050	0.000	0.000	0.000	0.000
298	A	298	PRO	0	0.045	0.021	38.610	0.003	0.003	0.000	0.000	0.000	0.000
299	A	299	LEU	0	0.003	0.008	39.619	0.004	0.004	0.000	0.000	0.000	0.000
300	A	300	THR	0	-0.020	-0.029	39.570	0.006	0.006	0.000	0.000	0.000	0.000
301	A	301	LEU	0	-0.037	-0.010	34.094	0.002	0.002	0.000	0.000	0.000	0.000
302	A	302	TYR	0	0.020	-0.026	36.550	0.004	0.004	0.000	0.000	0.000	0.000
303	A	303	HIS	0	-0.047	-0.023	38.313	0.009	0.009	0.000	0.000	0.000	0.000
304	A	304	LYS	1	0.897	0.954	34.988	0.052	0.052	0.000	0.000	0.000	0.000
305	A	305	GLY	0	0.045	0.033	34.241	0.003	0.003	0.000	0.000	0.000	0.000
306	A	306	ILE	0	0.007	-0.005	35.286	0.007	0.007	0.000	0.000	0.000	0.000
307	A	307	ALA	0	-0.011	-0.004	37.393	0.005	0.005	0.000	0.000	0.000	0.000
308	A	308	SER	0	-0.032	-0.022	31.588	0.008	0.008	0.000	0.000	0.000	0.000
309	A	309	ALA	0	0.033	0.003	34.324	0.007	0.007	0.000	0.000	0.000	0.000
310	A	310	LYS	1	0.823	0.922	35.606	-0.011	-0.011	0.000	0.000	0.000	0.000
311	A	311	THR	0	-0.087	-0.040	35.113	0.003	0.003	0.000	0.000	0.000	0.000
312	A	312	TYR	0	-0.090	-0.072	31.442	0.006	0.006	0.000	0.000	0.000	0.000
313	A	313	TYR	0	-0.087	-0.052	28.159	0.016	0.016	0.000	0.000	0.000	0.000
314	A	314	ARG	1	0.894	0.927	34.552	-0.088	-0.088	0.000	0.000	0.000	0.000
315	A	315	ASP	-1	-0.793	-0.882	38.013	0.029	0.029	0.000	0.000	0.000	0.000
316	A	316	GLU	-1	-0.839	-0.887	36.637	0.072	0.072	0.000	0.000	0.000	0.000
317	A	317	HIS	0	-0.080	-0.032	31.318	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	318	ILE	0	0.041	0.006	36.653	-0.007	-0.007	0.000	0.000	0.000	0.000
319	A	319	TYR	0	0.013	-0.017	34.260	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	320	PRO	0	-0.034	-0.016	35.150	-0.007	-0.007	0.000	0.000	0.000	0.000
321	A	321	TYR	0	-0.034	-0.037	37.631	-0.009	-0.009	0.000	0.000	0.000	0.000
322	A	322	MET	0	-0.002	0.014	39.610	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	323	TYR	0	0.028	0.014	34.008	-0.005	-0.005	0.000	0.000	0.000	0.000
324	A	324	LEU	0	0.000	0.017	39.896	-0.004	-0.004	0.000	0.000	0.000	0.000
325	A	325	ALA	0	0.024	0.001	42.439	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	326	GLY	0	0.009	0.011	43.026	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	327	TYR	0	0.027	0.011	42.250	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	328	HIS	0	0.022	0.016	44.088	-0.004	-0.004	0.000	0.000	0.000	0.000
329	A	329	CYS	0	-0.058	-0.015	46.961	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	330	ARG	1	0.779	0.871	39.601	0.018	0.018	0.000	0.000	0.000	0.000
331	A	331	ASN	0	-0.047	-0.031	45.548	-0.004	-0.004	0.000	0.000	0.000	0.000
332	A	332	ARG	1	0.773	0.855	49.419	0.006	0.006	0.000	0.000	0.000	0.000
333	A	333	ASN	0	0.004	0.018	48.876	0.000	0.000	0.000	0.000	0.000	0.000
334	A	334	VAL	0	0.020	-0.013	51.680	0.002	0.002	0.000	0.000	0.000	0.000
335	A	335	ARG	1	0.835	0.878	53.499	0.005	0.005	0.000	0.000	0.000	0.000
336	A	336	GLU	-1	-0.848	-0.930	49.815	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	337	ALA	0	0.014	0.009	48.555	0.002	0.002	0.000	0.000	0.000	0.000
338	A	338	LEU	0	-0.039	-0.022	49.234	0.003	0.003	0.000	0.000	0.000	0.000
339	A	339	GLN	0	-0.084	-0.042	49.019	0.001	0.001	0.000	0.000	0.000	0.000
340	A	340	ALA	0	0.046	0.036	45.450	0.003	0.003	0.000	0.000	0.000	0.000
341	A	341	TRP	0	0.059	0.026	45.400	0.003	0.003	0.000	0.000	0.000	0.000
342	A	342	ALA	0	-0.015	-0.012	47.651	0.004	0.004	0.000	0.000	0.000	0.000
343	A	343	ASP	-1	-0.875	-0.920	46.057	0.018	0.018	0.000	0.000	0.000	0.000
344	A	344	THR	0	-0.019	-0.044	42.298	0.003	0.003	0.000	0.000	0.000	0.000
345	A	345	ALA	0	-0.029	-0.013	44.539	0.005	0.005	0.000	0.000	0.000	0.000
346	A	346	THR	0	-0.045	-0.035	47.224	0.003	0.003	0.000	0.000	0.000	0.000
347	A	347	VAL	0	-0.018	0.014	40.586	0.003	0.003	0.000	0.000	0.000	0.000
348	A	348	ILE	0	-0.026	-0.016	41.569	0.005	0.005	0.000	0.000	0.000	0.000
349	A	349	GLN	0	-0.049	-0.025	44.116	0.001	0.001	0.000	0.000	0.000	0.000
350	A	350	ASP	-1	-0.884	-0.937	44.409	0.062	0.062	0.000	0.000	0.000	0.000
351	A	351	TYR	0	-0.055	-0.024	37.660	0.009	0.009	0.000	0.000	0.000	0.000
352	A	352	ASN	0	-0.038	-0.031	42.313	-0.004	-0.004	0.000	0.000	0.000	0.000
353	A	353	TYR	0	0.007	0.017	42.274	0.007	0.007	0.000	0.000	0.000	0.000
354	A	354	CYS	0	0.014	0.005	39.812	0.002	0.002	0.000	0.000	0.000	0.000
355	A	355	ARG	1	0.928	0.951	40.549	-0.103	-0.103	0.000	0.000	0.000	0.000
356	A	356	GLU	-1	-0.792	-0.880	35.424	0.131	0.131	0.000	0.000	0.000	0.000
357	A	357	ASP	-1	-0.799	-0.907	36.696	0.103	0.103	0.000	0.000	0.000	0.000
358	A	358	GLU	-1	-0.891	-0.957	38.526	0.072	0.072	0.000	0.000	0.000	0.000
359	A	359	GLU	-1	-0.788	-0.886	35.503	0.061	0.061	0.000	0.000	0.000	0.000
360	A	360	ILE	0	0.028	0.016	38.262	-0.008	-0.008	0.000	0.000	0.000	0.000
361	A	361	TYR	0	-0.054	-0.033	40.041	-0.007	-0.007	0.000	0.000	0.000	0.000
362	A	362	LYS	1	0.777	0.876	38.621	-0.071	-0.071	0.000	0.000	0.000	0.000
363	A	363	GLU	-1	-0.859	-0.924	39.697	0.027	0.027	0.000	0.000	0.000	0.000
364	A	364	PHE	0	-0.014	-0.024	42.625	-0.005	-0.005	0.000	0.000	0.000	0.000
365	A	365	PHE	0	-0.028	-0.009	45.612	-0.004	-0.004	0.000	0.000	0.000	0.000
366	A	366	GLU	-1	-0.893	-0.947	44.926	0.019	0.019	0.000	0.000	0.000	0.000
367	A	367	VAL	0	0.000	0.005	45.532	-0.004	-0.004	0.000	0.000	0.000	0.000
368	A	368	ALA	0	-0.015	-0.013	48.204	-0.003	-0.003	0.000	0.000	0.000	0.000
369	A	369	ASN	0	-0.103	-0.081	50.494	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	370	ASP	-1	-0.846	-0.910	50.010	0.011	0.011	0.000	0.000	0.000	0.000
371	A	371	VAL	0	0.040	0.015	47.151	-0.003	-0.003	0.000	0.000	0.000	0.000
372	A	372	ILE	0	0.022	0.018	50.612	-0.003	-0.003	0.000	0.000	0.000	0.000
373	A	373	PRO	0	-0.036	-0.016	53.019	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	374	ASN	0	-0.003	0.004	52.538	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	375	LEU	0	0.040	0.020	50.866	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	376	LEU	0	-0.029	-0.018	55.138	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	377	LYS	1	0.872	0.932	57.153	-0.007	-0.007	0.000	0.000	0.000	0.000
378	A	378	GLU	-1	-0.804	-0.860	55.580	-0.007	-0.007	0.000	0.000	0.000	0.000
379	A	379	ALA	0	0.033	0.001	58.756	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	380	ALA	0	-0.024	-0.019	60.473	0.000	0.000	0.000	0.000	0.000	0.000
381	A	381	SER	0	0.001	0.000	62.418	0.000	0.000	0.000	0.000	0.000	0.000
382	A	382	LEU	0	-0.007	-0.009	59.988	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	383	LEU	0	-0.063	-0.010	64.027	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	384	GLU	-1	-0.979	-0.981	66.654	0.001	0.001	0.000	0.000	0.000	0.000
385	A	385	ALA	0	-0.044	-0.016	66.873	0.000	0.000	0.000	0.000	0.000	0.000
386	A	386	GLY	0	-0.098	-0.052	66.869	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	402	SER	0	0.066	0.031	61.669	0.000	0.000	0.000	0.000	0.000	0.000
388	A	403	ALA	0	0.077	0.026	58.130	0.001	0.001	0.000	0.000	0.000	0.000
389	A	404	LEU	0	0.005	0.005	60.114	0.001	0.001	0.000	0.000	0.000	0.000
390	A	405	GLN	0	-0.026	-0.024	62.768	0.000	0.000	0.000	0.000	0.000	0.000
391	A	406	ASP	-1	-0.778	-0.872	59.852	0.002	0.002	0.000	0.000	0.000	0.000
392	A	407	PRO	0	-0.025	-0.033	61.556	0.001	0.001	0.000	0.000	0.000	0.000
393	A	408	GLU	-1	-0.863	-0.934	57.739	0.011	0.011	0.000	0.000	0.000	0.000
394	A	409	CYS	0	-0.047	0.009	56.942	0.001	0.001	0.000	0.000	0.000	0.000
395	A	410	PHE	0	-0.003	0.006	57.460	0.002	0.002	0.000	0.000	0.000	0.000
396	A	411	ALA	0	-0.005	-0.015	58.579	0.002	0.002	0.000	0.000	0.000	0.000
397	A	412	HIS	0	0.057	0.044	53.459	0.005	0.005	0.000	0.000	0.000	0.000
398	A	413	LEU	0	0.008	0.015	54.000	0.002	0.002	0.000	0.000	0.000	0.000
399	A	414	LEU	0	-0.039	-0.027	55.304	0.003	0.003	0.000	0.000	0.000	0.000
400	A	415	ARG	1	0.904	0.936	52.065	-0.017	-0.017	0.000	0.000	0.000	0.000
401	A	416	PHE	0	0.026	0.009	47.904	0.003	0.003	0.000	0.000	0.000	0.000
402	A	417	TYR	0	0.050	0.007	51.182	0.004	0.004	0.000	0.000	0.000	0.000
403	A	418	ASP	-1	-0.779	-0.853	53.449	0.038	0.038	0.000	0.000	0.000	0.000
404	A	419	GLY	0	0.049	0.033	49.834	0.003	0.003	0.000	0.000	0.000	0.000
405	A	420	ILE	0	0.017	0.006	48.161	0.004	0.004	0.000	0.000	0.000	0.000
406	A	421	CYS	0	-0.093	-0.047	49.828	0.003	0.003	0.000	0.000	0.000	0.000
407	A	422	LYS	1	0.842	0.912	50.063	-0.052	-0.052	0.000	0.000	0.000	0.000
408	A	423	TRP	0	0.055	0.040	42.281	0.001	0.001	0.000	0.000	0.000	0.000
409	A	424	GLU	-1	-0.740	-0.839	47.426	0.056	0.056	0.000	0.000	0.000	0.000
410	A	425	GLU	-1	-0.848	-0.906	50.056	0.052	0.052	0.000	0.000	0.000	0.000
411	A	426	GLY	0	-0.009	-0.002	49.363	0.001	0.001	0.000	0.000	0.000	0.000
412	A	427	SER	0	-0.029	-0.016	46.408	0.007	0.007	0.000	0.000	0.000	0.000
413	A	428	PRO	0	-0.031	-0.006	44.133	-0.003	-0.003	0.000	0.000	0.000	0.000
414	A	429	THR	0	-0.081	-0.065	46.102	0.003	0.003	0.000	0.000	0.000	0.000
415	A	430	PRO	0	-0.015	0.000	48.120	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	431	VAL	0	0.040	0.030	47.251	0.002	0.002	0.000	0.000	0.000	0.000
417	A	432	LEU	0	0.007	0.013	49.591	-0.003	-0.003	0.000	0.000	0.000	0.000
418	A	433	HIS	0	0.032	0.007	50.580	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	434	VAL	0	0.036	-0.002	55.258	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	435	GLY	0	0.002	0.023	54.590	-0.003	-0.003	0.000	0.000	0.000	0.000
421	A	436	TRP	0	0.110	0.050	47.666	-0.004	-0.004	0.000	0.000	0.000	0.000
422	A	437	ALA	0	-0.014	-0.004	54.810	-0.002	-0.002	0.000	0.000	0.000	0.000
423	A	438	THR	0	-0.085	-0.053	58.169	-0.002	-0.002	0.000	0.000	0.000	0.000
424	A	439	PHE	0	0.045	0.030	55.504	-0.002	-0.002	0.000	0.000	0.000	0.000
425	A	440	LEU	0	0.040	0.054	57.186	-0.002	-0.002	0.000	0.000	0.000	0.000
426	A	441	VAL	0	-0.027	-0.019	58.302	-0.002	-0.002	0.000	0.000	0.000	0.000
427	A	442	GLN	0	-0.020	-0.004	59.616	-0.003	-0.003	0.000	0.000	0.000	0.000
428	A	443	SER	0	0.012	0.001	57.409	-0.002	-0.002	0.000	0.000	0.000	0.000
429	A	444	LEU	0	-0.026	-0.026	59.750	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	445	GLY	0	-0.021	-0.017	62.353	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	446	ARG	1	0.813	0.913	59.086	-0.011	-0.011	0.000	0.000	0.000	0.000
432	A	447	PHE	0	0.024	0.020	58.998	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	448	GLU	-1	-0.813	-0.901	64.771	0.006	0.006	0.000	0.000	0.000	0.000
434	A	449	GLY	0	0.012	0.000	68.241	0.000	0.000	0.000	0.000	0.000	0.000
435	A	450	GLN	0	-0.062	-0.045	70.146	0.001	0.001	0.000	0.000	0.000	0.000
436	A	451	VAL	0	-0.032	-0.002	64.901	0.000	0.000	0.000	0.000	0.000	0.000
437	A	452	ARG	1	0.834	0.897	64.593	-0.014	-0.014	0.000	0.000	0.000	0.000
438	A	453	GLN	0	0.011	0.015	66.384	0.001	0.001	0.000	0.000	0.000	0.000
439	A	454	LYS	1	0.904	0.963	67.204	-0.006	-0.006	0.000	0.000	0.000	0.000
440	A	455	VAL	0	-0.013	0.013	61.780	0.000	0.000	0.000	0.000	0.000	0.000
441	A	456	ARG	1	0.841	0.911	64.772	-0.011	-0.011	0.000	0.000	0.000	0.000
442	A	457	ILE	0	0.014	0.007	62.090	0.001	0.001	0.000	0.000	0.000	0.000
443	A	458	VAL	0	-0.033	-0.010	63.293	0.000	0.000	0.000	0.000	0.000	0.000
444	A	459	SER	0	0.017	0.025	62.713	0.001	0.001	0.000	0.000	0.000	0.000
445	A	520	GLY	0	0.045	0.018	62.484	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	521	THR	0	-0.049	-0.039	63.519	0.000	0.000	0.000	0.000	0.000	0.000
447	A	522	VAL	0	0.006	0.002	65.395	0.000	0.000	0.000	0.000	0.000	0.000
448	A	523	ALA	0	-0.003	0.004	60.625	0.000	0.000	0.000	0.000	0.000	0.000
449	A	524	GLY	0	0.011	0.008	59.977	0.000	0.000	0.000	0.000	0.000	0.000
450	A	525	THR	0	-0.010	-0.011	60.902	-0.001	-0.001	0.000	0.000	0.000	0.000
451	A	526	ALA	0	0.001	0.019	62.836	0.001	0.001	0.000	0.000	0.000	0.000
452	A	527	ARG	1	0.911	0.927	62.080	-0.014	-0.014	0.000	0.000	0.000	0.000
453	A	528	GLY	0	0.010	0.008	65.724	0.001	0.001	0.000	0.000	0.000	0.000
454	A	529	PRO	0	-0.071	-0.019	65.617	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	530	GLU	-1	-0.805	-0.875	68.194	0.009	0.009	0.000	0.000	0.000	0.000
456	A	531	GLY	0	-0.033	-0.010	70.441	0.000	0.000	0.000	0.000	0.000	0.000
457	A	532	GLY	0	0.041	0.009	67.934	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	533	SER	0	-0.023	-0.002	63.393	0.002	0.002	0.000	0.000	0.000	0.000
459	A	534	THR	0	-0.023	-0.041	64.687	0.000	0.000	0.000	0.000	0.000	0.000
460	A	535	ALA	0	0.002	-0.005	63.754	0.001	0.001	0.000	0.000	0.000	0.000
461	A	536	GLN	0	-0.023	-0.014	65.722	0.000	0.000	0.000	0.000	0.000	0.000
462	A	537	VAL	0	0.026	0.007	63.516	0.001	0.001	0.000	0.000	0.000	0.000
463	A	538	PRO	0	-0.006	0.010	64.513	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	539	ALA	0	0.012	0.004	66.275	0.000	0.000	0.000	0.000	0.000	0.000
465	A	548	GLY	0	0.045	0.021	66.088	0.000	0.000	0.000	0.000	0.000	0.000
466	A	549	PRO	0	0.008	0.004	60.733	0.001	0.001	0.000	0.000	0.000	0.000
467	A	550	VAL	0	-0.022	-0.002	62.081	0.001	0.001	0.000	0.000	0.000	0.000
468	A	551	LEU	0	0.002	0.009	56.823	0.000	0.000	0.000	0.000	0.000	0.000
469	A	552	THR	0	-0.021	-0.023	58.569	0.000	0.000	0.000	0.000	0.000	0.000
470	A	553	PHE	0	-0.021	-0.011	57.063	0.001	0.001	0.000	0.000	0.000	0.000
471	A	554	GLN	0	-0.007	-0.020	52.697	0.002	0.002	0.000	0.000	0.000	0.000
472	A	555	SER	0	-0.011	-0.016	54.085	0.002	0.002	0.000	0.000	0.000	0.000
473	A	556	GLU	-1	-0.895	-0.968	55.599	0.040	0.040	0.000	0.000	0.000	0.000
474	A	557	LYS	1	0.772	0.870	55.309	-0.047	-0.047	0.000	0.000	0.000	0.000
475	A	558	MET	0	-0.002	-0.002	56.303	-0.003	-0.003	0.000	0.000	0.000	0.000
476	A	559	LYS	1	0.776	0.875	57.379	-0.042	-0.042	0.000	0.000	0.000	0.000
477	A	560	GLY	0	0.016	0.019	61.597	-0.001	-0.001	0.000	0.000	0.000	0.000
478	A	561	MET	0	-0.007	0.005	59.600	-0.002	-0.002	0.000	0.000	0.000	0.000
479	A	562	LYS	1	0.855	0.919	63.456	-0.028	-0.028	0.000	0.000	0.000	0.000
480	A	563	GLU	-1	-0.807	-0.895	64.650	0.023	0.023	0.000	0.000	0.000	0.000
481	A	564	LEU	0	-0.055	-0.037	66.072	-0.002	-0.002	0.000	0.000	0.000	0.000
482	A	565	LEU	0	-0.003	0.007	60.936	-0.001	-0.001	0.000	0.000	0.000	0.000
483	A	566	VAL	0	0.006	0.020	64.971	-0.001	-0.001	0.000	0.000	0.000	0.000
484	A	567	ALA	0	0.003	0.014	67.474	-0.001	-0.001	0.000	0.000	0.000	0.000
485	A	568	THR	0	-0.005	-0.024	69.949	0.000	0.000	0.000	0.000	0.000	0.000
486	A	569	LYS	1	0.883	0.945	71.779	-0.015	-0.015	0.000	0.000	0.000	0.000
487	A	570	ILE	0	0.083	0.044	65.635	0.001	0.001	0.000	0.000	0.000	0.000
488	A	571	ASN	0	0.047	0.033	68.637	0.000	0.000	0.000	0.000	0.000	0.000
489	A	572	SER	0	0.052	0.014	65.823	0.002	0.002	0.000	0.000	0.000	0.000
490	A	573	SER	0	0.004	0.001	65.444	0.001	0.001	0.000	0.000	0.000	0.000
491	A	574	ALA	0	-0.005	-0.011	66.213	0.001	0.001	0.000	0.000	0.000	0.000
492	A	575	ILE	0	0.028	0.015	62.043	0.001	0.001	0.000	0.000	0.000	0.000
493	A	576	LYS	1	0.879	0.926	61.438	-0.024	-0.024	0.000	0.000	0.000	0.000
494	A	577	LEU	0	-0.052	-0.027	61.334	0.002	0.002	0.000	0.000	0.000	0.000
495	A	578	GLN	0	-0.015	-0.002	62.050	0.002	0.002	0.000	0.000	0.000	0.000
496	A	579	LEU	0	-0.006	0.004	55.983	0.001	0.001	0.000	0.000	0.000	0.000
497	A	580	THR	0	0.009	0.008	56.894	0.003	0.003	0.000	0.000	0.000	0.000
498	A	581	ALA	0	0.007	0.011	56.499	0.000	0.000	0.000	0.000	0.000	0.000
499	A	596	SER	0	0.092	0.052	58.382	0.000	0.000	0.000	0.000	0.000	0.000
500	A	597	ASP	-1	-0.907	-0.958	58.926	0.062	0.062	0.000	0.000	0.000	0.000
501	A	598	TYR	0	-0.015	-0.011	60.605	-0.002	-0.002	0.000	0.000	0.000	0.000
502	A	599	THR	0	0.076	0.024	58.542	-0.002	-0.002	0.000	0.000	0.000	0.000
503	A	600	LEU	0	0.078	0.036	56.425	-0.002	-0.002	0.000	0.000	0.000	0.000
504	A	601	SER	0	-0.062	-0.058	60.480	-0.001	-0.001	0.000	0.000	0.000	0.000
505	A	602	PHE	0	-0.037	-0.008	63.616	-0.002	-0.002	0.000	0.000	0.000	0.000
506	A	603	LEU	0	0.069	0.021	58.757	-0.002	-0.002	0.000	0.000	0.000	0.000
507	A	604	LYS	1	0.891	0.961	62.390	-0.054	-0.054	0.000	0.000	0.000	0.000
508	A	605	ARG	1	0.935	0.961	64.989	-0.040	-0.040	0.000	0.000	0.000	0.000
509	A	606	GLN	0	-0.002	0.014	64.142	0.000	0.000	0.000	0.000	0.000	0.000
510	A	607	ARG	1	0.909	0.962	60.679	-0.042	-0.042	0.000	0.000	0.000	0.000
511	A	608	LYS	1	0.974	1.004	66.630	-0.044	-0.044	0.000	0.000	0.000	0.000

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