FMO DATABASE

FMODB ID: R9NL8

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	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	511
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9812227.176823
FMO2-HF: Nuclear repulsion	9613735.695504
FMO2-HF: Total energy	-198491.481319
FMO2-MP2: Total energy	-199074.893058

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.
-29.398	-33.739	18.883	-7.436	-7.105	0.023

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 : 0.041 / q_NPA : 0.055

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	0.006	0.015	3.017	-5.997	-2.505	0.029	-2.079	-1.442	-0.001
4	A	4	LYS	1	0.952	0.958	5.382	3.183	3.183	0.000	0.000	0.000	0.000
5	A	5	ALA	0	0.024	-0.006	7.073	0.409	0.409	0.000	0.000	0.000	0.000
6	A	6	ALA	0	0.016	0.005	10.500	0.178	0.178	0.000	0.000	0.000	0.000
7	A	7	GLN	0	-0.016	-0.001	6.618	-0.795	-0.795	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.947	0.965	8.984	2.958	2.958	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.007	0.004	11.855	0.108	0.108	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.046	-0.003	13.426	0.121	0.121	0.000	0.000	0.000	0.000
11	A	11	PHE	0	-0.038	0.019	12.306	0.079	0.079	0.000	0.000	0.000	0.000
12	A	12	PRO	0	-0.001	-0.019	16.937	-0.019	-0.019	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.029	-0.017	16.909	0.028	0.028	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.954	0.967	20.622	0.410	0.410	0.000	0.000	0.000	0.000
15	A	15	SER	0	0.009	-0.009	23.947	0.037	0.037	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.084	0.036	23.979	-0.027	-0.027	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.820	-0.910	24.406	-0.224	-0.224	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.833	-0.895	21.322	-0.396	-0.396	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.010	0.008	19.327	-0.052	-0.052	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.037	0.019	19.644	-0.017	-0.017	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.877	0.941	20.342	0.348	0.348	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.013	0.004	13.162	-0.036	-0.036	0.000	0.000	0.000	0.000
23	A	23	PHE	0	0.053	0.008	15.854	-0.043	-0.043	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.016	0.019	17.606	0.015	0.015	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.013	-0.009	15.501	0.006	0.006	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.803	-0.901	10.719	-1.085	-1.085	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.017	0.006	14.225	0.055	0.055	0.000	0.000	0.000	0.000
28	A	28	GLY	0	-0.006	0.015	16.861	0.061	0.061	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.757	0.867	10.814	0.938	0.938	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.876	-0.940	13.554	0.167	0.167	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.796	-0.899	9.648	0.670	0.670	0.000	0.000	0.000	0.000
32	A	32	PRO	0	-0.038	-0.005	10.177	-0.121	-0.121	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.787	-0.870	6.587	-1.145	-1.145	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.052	0.013	9.569	-0.094	-0.094	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.003	-0.001	8.374	-0.042	-0.042	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.042	-0.024	8.854	-0.099	-0.099	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.014	0.010	10.637	0.000	0.000	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.056	0.029	13.692	0.027	0.027	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.067	-0.022	10.914	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.021	0.008	14.298	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.038	0.016	16.528	0.015	0.015	0.000	0.000	0.000	0.000
42	A	42	GLY	0	-0.004	-0.009	18.335	0.020	0.020	0.000	0.000	0.000	0.000
43	A	43	PHE	0	-0.031	-0.018	18.285	0.004	0.004	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.002	-0.015	20.135	0.009	0.009	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.692	-0.820	22.549	-0.019	-0.019	0.000	0.000	0.000	0.000
46	A	46	HIS	0	-0.034	-0.018	23.288	0.035	0.035	0.000	0.000	0.000	0.000
47	A	47	PHE	0	0.001	-0.009	22.518	0.012	0.012	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.002	0.017	26.195	0.004	0.004	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.002	-0.004	28.108	0.010	0.010	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.091	-0.023	26.342	0.012	0.012	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.045	-0.045	28.606	0.006	0.006	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.971	0.985	29.430	0.080	0.080	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.061	-0.010	31.683	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.008	0.002	30.527	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	55	PRO	0	-0.011	0.010	27.547	0.009	0.009	0.000	0.000	0.000	0.000
56	A	56	THR	0	0.033	-0.001	30.101	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.038	-0.023	29.520	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.040	-0.019	24.701	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	59	PRO	0	0.026	0.024	26.205	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.898	-0.956	20.084	-0.494	-0.494	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.037	-0.006	22.245	-0.027	-0.027	0.000	0.000	0.000	0.000
62	A	62	THR	0	0.012	0.010	24.831	0.020	0.020	0.000	0.000	0.000	0.000
63	A	63	PHE	0	0.011	-0.012	26.022	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	64	GLN	0	-0.030	-0.010	27.268	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	65	PRO	0	-0.002	0.016	29.107	0.008	0.008	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.046	-0.023	31.898	-0.012	-0.012	0.000	0.000	0.000	0.000
67	A	67	PRO	0	0.040	0.001	33.848	0.006	0.006	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.029	-0.004	36.212	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	PRO	0	0.046	0.034	36.936	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.878	-0.928	39.310	-0.093	-0.093	0.000	0.000	0.000	0.000
71	A	71	PRO	0	-0.032	-0.055	42.797	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	PRO	0	-0.069	-0.010	42.333	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.074	0.046	42.458	0.001	0.001	0.000	0.000	0.000	0.000
74	A	74	GLY	0	-0.030	-0.018	41.261	0.001	0.001	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.067	-0.043	36.745	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	76	THR	0	0.015	0.014	32.697	0.005	0.005	0.000	0.000	0.000	0.000
77	A	77	TYR	0	-0.018	-0.020	31.288	-0.015	-0.015	0.000	0.000	0.000	0.000
78	A	78	PHE	0	0.036	0.019	23.097	0.012	0.012	0.000	0.000	0.000	0.000
79	A	79	PRO	0	0.005	0.005	24.056	-0.013	-0.013	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.023	-0.021	21.987	-0.019	-0.019	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.009	0.007	17.890	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.821	-0.925	18.446	-0.712	-0.712	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.001	-0.007	11.810	-0.071	-0.071	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.051	-0.029	13.851	-0.158	-0.158	0.000	0.000	0.000	0.000
85	A	85	ILE	0	0.033	0.017	14.534	-0.019	-0.019	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.002	-0.002	11.921	0.010	0.010	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.014	0.000	10.008	-0.061	-0.061	0.000	0.000	0.000	0.000
88	A	88	ALA	0	-0.002	0.014	9.377	-0.128	-0.128	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.007	-0.006	10.634	0.102	0.102	0.000	0.000	0.000	0.000
90	A	90	TYR	0	-0.038	-0.045	4.132	-0.321	-0.192	-0.001	-0.030	-0.098	0.000
91	A	91	ALA	0	-0.028	-0.008	6.121	0.300	0.300	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.872	0.925	7.205	0.444	0.444	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.021	0.004	8.473	0.258	0.258	0.000	0.000	0.000	0.000
94	A	94	THR	0	-0.004	-0.020	2.817	0.228	0.712	0.081	-0.163	-0.401	-0.002
95	A	95	ALA	0	-0.056	-0.024	6.176	1.007	1.007	0.000	0.000	0.000	0.000
96	A	96	GLN	0	0.005	-0.003	7.502	0.110	0.110	0.000	0.000	0.000	0.000
97	A	97	ILE	0	0.026	0.017	8.459	0.002	0.002	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.835	0.868	1.948	-32.249	-40.748	18.775	-5.164	-5.112	0.026
99	A	99	GLY	0	-0.013	0.007	8.006	-0.210	-0.210	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.007	0.017	10.386	-0.256	-0.256	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.062	-0.040	11.254	-0.299	-0.299	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.738	-0.842	11.838	1.664	1.664	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.037	-0.037	9.468	-0.184	-0.184	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.083	-0.049	13.179	-0.182	-0.182	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.018	-0.007	15.468	-0.140	-0.140	0.000	0.000	0.000	0.000
106	A	106	TYR	0	-0.018	-0.012	15.784	-0.083	-0.083	0.000	0.000	0.000	0.000
107	A	107	PRO	0	0.005	0.013	16.439	0.110	0.110	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.888	0.936	11.904	-1.434	-1.434	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.943	-0.960	18.035	0.414	0.414	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.044	0.024	19.649	-0.044	-0.044	0.000	0.000	0.000	0.000
111	A	111	GLY	0	-0.039	-0.007	16.735	0.074	0.074	0.000	0.000	0.000	0.000
112	A	112	VAL	0	-0.040	-0.039	17.689	-0.019	-0.019	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.026	-0.042	16.153	0.106	0.106	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.044	-0.045	18.323	-0.050	-0.050	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.924	0.947	20.261	-0.342	-0.342	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.871	-0.921	21.953	0.570	0.570	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.005	0.014	14.410	0.033	0.033	0.000	0.000	0.000	0.000
118	A	118	VAL	0	0.046	0.026	17.600	0.078	0.078	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.936	0.963	18.712	-0.452	-0.452	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.911	0.977	16.417	-1.064	-1.064	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.011	-0.007	13.717	0.012	0.012	0.000	0.000	0.000	0.000
122	A	122	SER	0	0.010	0.005	16.083	-0.054	-0.054	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.856	-0.924	19.070	0.476	0.476	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.033	-0.001	13.730	-0.050	-0.050	0.000	0.000	0.000	0.000
125	A	125	ILE	0	0.013	0.018	14.038	-0.059	-0.059	0.000	0.000	0.000	0.000
126	A	126	TRP	0	-0.012	-0.010	17.461	-0.086	-0.086	0.000	0.000	0.000	0.000
127	A	127	ASN	0	-0.067	-0.057	20.305	-0.086	-0.086	0.000	0.000	0.000	0.000
128	A	128	SER	0	-0.072	-0.025	16.807	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.043	-0.011	19.078	-0.056	-0.056	0.000	0.000	0.000	0.000
130	A	130	SER	0	-0.008	-0.011	21.031	-0.019	-0.019	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.841	0.904	24.636	-0.230	-0.230	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.037	-0.023	27.181	-0.012	-0.012	0.000	0.000	0.000	0.000
133	A	133	TYR	0	-0.032	-0.002	29.861	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.000	-0.018	32.347	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.925	0.963	33.612	-0.049	-0.049	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.835	-0.893	32.742	0.091	0.091	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.862	0.914	27.896	-0.078	-0.078	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.071	0.045	29.418	0.010	0.010	0.000	0.000	0.000	0.000
139	A	139	HIS	1	0.825	0.892	25.864	0.021	0.021	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.069	-0.030	23.570	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	141	GLN	0	0.053	0.017	22.199	0.043	0.043	0.000	0.000	0.000	0.000
142	A	142	SER	0	0.000	0.014	18.497	0.020	0.020	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.053	-0.005	12.425	0.022	0.022	0.000	0.000	0.000	0.000
144	A	144	PHE	0	0.006	0.027	15.889	0.008	0.008	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.013	-0.007	17.404	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	146	PHE	0	-0.034	-0.012	13.762	0.006	0.006	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.017	-0.001	12.386	0.030	0.030	0.000	0.000	0.000	0.000
148	A	148	THR	0	-0.012	-0.005	15.797	-0.041	-0.041	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.007	0.007	18.823	0.003	0.003	0.000	0.000	0.000	0.000
150	A	150	THR	0	-0.059	-0.024	19.257	0.012	0.012	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.888	0.951	20.712	-0.095	-0.095	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.012	0.012	19.033	0.001	0.001	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.808	-0.905	22.915	0.149	0.149	0.000	0.000	0.000	0.000
154	A	154	SER	0	0.004	-0.002	24.381	0.026	0.026	0.000	0.000	0.000	0.000
155	A	155	SER	0	0.055	0.029	24.488	0.029	0.029	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.053	0.012	21.174	0.022	0.022	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.044	-0.029	19.712	0.050	0.050	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.009	0.002	19.440	0.069	0.069	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.029	0.010	15.206	0.072	0.072	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.017	0.007	15.436	0.062	0.062	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.014	0.000	14.510	0.166	0.166	0.000	0.000	0.000	0.000
162	A	162	VAL	0	0.026	0.029	14.551	0.183	0.183	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.027	0.020	11.811	0.117	0.117	0.000	0.000	0.000	0.000
164	A	164	ALA	0	-0.016	-0.022	10.148	0.312	0.312	0.000	0.000	0.000	0.000
165	A	165	CYS	0	-0.029	-0.019	9.982	0.487	0.487	0.000	0.000	0.000	0.000
166	A	166	GLN	0	-0.001	0.008	8.148	0.248	0.248	0.000	0.000	0.000	0.000
167	A	167	ALA	0	-0.029	-0.001	6.003	0.462	0.462	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.047	-0.026	5.571	2.995	3.048	-0.001	0.000	-0.052	0.000
169	A	169	GLY	0	-0.037	-0.017	7.810	-0.209	-0.209	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.061	-0.032	8.791	-0.381	-0.381	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.866	0.905	10.522	-0.642	-0.642	0.000	0.000	0.000	0.000
172	A	172	ASP	-1	-0.733	-0.826	13.658	0.683	0.683	0.000	0.000	0.000	0.000
173	A	173	VAL	0	-0.048	-0.028	15.225	-0.078	-0.078	0.000	0.000	0.000	0.000
174	A	174	HIS	0	-0.021	-0.019	16.136	0.038	0.038	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.017	-0.010	18.651	0.014	0.014	0.000	0.000	0.000	0.000
176	A	176	ALA	0	-0.040	-0.019	20.521	-0.031	-0.031	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.022	-0.005	23.723	0.005	0.005	0.000	0.000	0.000	0.000
178	A	178	SER	0	-0.002	-0.015	26.579	-0.011	-0.011	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.727	-0.876	29.627	0.076	0.076	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.836	-0.899	31.511	0.108	0.108	0.000	0.000	0.000	0.000
181	A	181	HIS	0	-0.050	-0.030	28.191	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	182	ALA	0	-0.002	-0.004	23.942	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	183	TRP	0	-0.070	-0.030	24.068	0.013	0.013	0.000	0.000	0.000	0.000
184	A	184	VAL	0	0.000	0.010	19.358	0.008	0.008	0.000	0.000	0.000	0.000
185	A	185	VAL	0	0.005	-0.004	21.421	-0.030	-0.030	0.000	0.000	0.000	0.000
186	A	186	PHE	0	-0.006	-0.007	19.619	0.045	0.045	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.013	0.014	20.405	-0.051	-0.051	0.000	0.000	0.000	0.000
188	A	188	PRO	0	0.039	0.006	22.236	-0.010	-0.010	0.000	0.000	0.000	0.000
189	A	189	ASN	0	-0.086	-0.042	24.449	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	190	GLY	0	-0.001	0.015	23.203	-0.017	-0.017	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.915	-0.961	24.003	0.208	0.208	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.033	-0.001	24.353	-0.022	-0.022	0.000	0.000	0.000	0.000
193	A	193	THR	0	0.065	0.034	24.729	0.014	0.014	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.031	-0.027	23.049	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.698	-0.800	24.352	0.265	0.265	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.034	-0.024	20.728	0.030	0.030	0.000	0.000	0.000	0.000
197	A	197	THR	0	-0.036	-0.026	23.452	0.014	0.014	0.000	0.000	0.000	0.000
198	A	198	TRP	0	-0.013	-0.003	25.292	0.001	0.001	0.000	0.000	0.000	0.000
199	A	199	HIS	1	0.854	0.908	29.030	-0.150	-0.150	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.080	0.062	31.882	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.860	0.907	33.653	-0.108	-0.108	0.000	0.000	0.000	0.000
202	A	202	GLY	0	0.012	0.015	34.963	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.030	-0.010	33.725	0.001	0.001	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.763	-0.893	29.873	0.208	0.208	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-0.954	-0.967	29.849	0.235	0.235	0.000	0.000	0.000	0.000
206	A	206	ARG	1	0.955	0.980	31.216	-0.195	-0.195	0.000	0.000	0.000	0.000
207	A	207	ARG	1	0.803	0.888	22.121	-0.430	-0.430	0.000	0.000	0.000	0.000
208	A	208	GLY	0	-0.077	-0.041	25.812	0.001	0.001	0.000	0.000	0.000	0.000
209	A	209	GLN	0	-0.062	-0.025	26.833	0.000	0.000	0.000	0.000	0.000	0.000
210	A	210	THR	0	-0.030	-0.016	28.383	0.020	0.020	0.000	0.000	0.000	0.000
211	A	211	VAL	0	0.073	0.029	28.682	-0.011	-0.011	0.000	0.000	0.000	0.000
212	A	212	ASN	0	-0.022	-0.017	31.145	-0.012	-0.012	0.000	0.000	0.000	0.000
213	A	213	ALA	0	0.006	0.011	34.296	-0.012	-0.012	0.000	0.000	0.000	0.000
214	A	214	GLY	0	0.041	0.025	34.853	-0.010	-0.010	0.000	0.000	0.000	0.000
215	A	215	VAL	0	-0.022	-0.012	33.308	-0.010	-0.010	0.000	0.000	0.000	0.000
216	A	216	ALA	0	-0.059	-0.035	36.161	-0.011	-0.011	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.918	-0.946	38.158	0.139	0.139	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.800	0.895	39.782	-0.103	-0.103	0.000	0.000	0.000	0.000
219	A	219	SER	0	0.049	0.023	37.696	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	220	TRP	0	-0.025	-0.038	35.890	0.007	0.007	0.000	0.000	0.000	0.000
221	A	221	LEU	0	0.001	0.010	33.250	0.004	0.004	0.000	0.000	0.000	0.000
222	A	222	TYR	0	-0.078	-0.068	30.549	0.009	0.009	0.000	0.000	0.000	0.000
223	A	223	LEU	0	-0.017	-0.004	32.124	0.007	0.007	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.866	0.929	35.587	-0.094	-0.094	0.000	0.000	0.000	0.000
225	A	225	GLY	0	-0.017	-0.005	33.627	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	SER	0	-0.063	-0.023	33.041	0.009	0.009	0.000	0.000	0.000	0.000
227	A	227	TYR	0	0.047	0.033	27.229	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	228	MET	0	-0.009	-0.001	26.461	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	229	ARG	1	0.858	0.914	24.585	-0.174	-0.174	0.000	0.000	0.000	0.000
230	A	230	CYS	0	-0.056	-0.020	20.766	-0.026	-0.026	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.751	-0.874	19.380	0.139	0.139	0.000	0.000	0.000	0.000
232	A	232	ARG	1	0.778	0.837	12.711	-0.551	-0.551	0.000	0.000	0.000	0.000
233	A	233	LYS	1	0.863	0.938	16.629	0.069	0.069	0.000	0.000	0.000	0.000
234	A	234	MET	0	0.018	0.011	19.091	-0.020	-0.020	0.000	0.000	0.000	0.000
235	A	235	GLU	-1	-0.714	-0.830	16.275	0.377	0.377	0.000	0.000	0.000	0.000
236	A	236	VAL	0	-0.008	-0.016	15.760	-0.014	-0.014	0.000	0.000	0.000	0.000
237	A	237	ALA	0	0.019	0.004	18.338	-0.023	-0.023	0.000	0.000	0.000	0.000
238	A	238	PHE	0	0.021	0.015	20.072	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	239	MET	0	-0.065	-0.023	16.526	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	240	VAL	0	-0.005	0.001	20.446	-0.022	-0.022	0.000	0.000	0.000	0.000
241	A	241	CYS	0	-0.026	-0.008	22.626	-0.010	-0.010	0.000	0.000	0.000	0.000
242	A	242	ALA	0	-0.032	0.000	22.488	0.003	0.003	0.000	0.000	0.000	0.000
243	A	243	ILE	0	-0.028	-0.001	22.938	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	244	ASN	0	-0.017	-0.015	25.079	0.002	0.002	0.000	0.000	0.000	0.000
245	A	245	PRO	0	0.023	-0.005	28.226	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	246	SER	0	0.025	0.040	30.378	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	247	ILE	0	-0.107	-0.063	31.745	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.907	-0.949	33.763	-0.022	-0.022	0.000	0.000	0.000	0.000
249	A	249	LEU	0	-0.054	-0.027	36.635	0.002	0.002	0.000	0.000	0.000	0.000
250	A	250	HIS	0	-0.014	-0.008	38.993	0.002	0.002	0.000	0.000	0.000	0.000
251	A	251	THR	0	-0.044	-0.022	37.329	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	252	ASP	-1	-0.757	-0.880	34.520	-0.029	-0.029	0.000	0.000	0.000	0.000
253	A	253	SER	0	-0.099	-0.074	30.878	-0.009	-0.009	0.000	0.000	0.000	0.000
254	A	254	LEU	0	0.067	0.028	32.359	0.000	0.000	0.000	0.000	0.000	0.000
255	A	255	GLU	-1	-0.823	-0.911	29.007	-0.123	-0.123	0.000	0.000	0.000	0.000
256	A	256	LEU	0	-0.014	-0.004	25.746	-0.011	-0.011	0.000	0.000	0.000	0.000
257	A	257	LEU	0	0.051	0.035	28.222	0.001	0.001	0.000	0.000	0.000	0.000
258	A	258	GLN	0	0.040	0.014	30.328	-0.011	-0.011	0.000	0.000	0.000	0.000
259	A	259	LEU	0	-0.078	-0.042	22.796	-0.012	-0.012	0.000	0.000	0.000	0.000
260	A	260	GLN	0	-0.016	-0.018	25.742	-0.010	-0.010	0.000	0.000	0.000	0.000
261	A	261	GLN	0	-0.018	-0.017	26.783	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	262	LYS	1	0.839	0.898	27.079	0.183	0.183	0.000	0.000	0.000	0.000
263	A	263	LEU	0	-0.039	-0.023	21.303	-0.010	-0.010	0.000	0.000	0.000	0.000
264	A	264	LEU	0	0.013	0.004	24.553	0.003	0.003	0.000	0.000	0.000	0.000
265	A	265	TRP	0	0.001	-0.018	26.762	0.010	0.010	0.000	0.000	0.000	0.000
266	A	266	LEU	0	-0.037	-0.003	21.272	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	267	LEU	0	-0.009	-0.017	20.900	0.004	0.004	0.000	0.000	0.000	0.000
268	A	268	TYR	0	-0.002	0.007	24.706	0.021	0.021	0.000	0.000	0.000	0.000
269	A	269	ASP	-1	-0.805	-0.865	27.748	-0.099	-0.099	0.000	0.000	0.000	0.000
270	A	270	LEU	0	-0.095	-0.040	21.837	-0.005	-0.005	0.000	0.000	0.000	0.000
271	A	271	GLY	0	0.002	0.009	25.730	0.008	0.008	0.000	0.000	0.000	0.000
272	A	272	HIS	0	0.003	-0.012	21.360	0.035	0.035	0.000	0.000	0.000	0.000
273	A	273	LEU	0	-0.001	-0.009	24.973	0.019	0.019	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.813	-0.853	27.626	0.033	0.033	0.000	0.000	0.000	0.000
275	A	275	ARG	1	0.848	0.932	27.462	-0.058	-0.058	0.000	0.000	0.000	0.000
276	A	276	TYR	0	0.060	0.025	24.010	0.017	0.017	0.000	0.000	0.000	0.000
277	A	277	PRO	0	0.034	0.017	28.849	-0.012	-0.012	0.000	0.000	0.000	0.000
278	A	278	MET	0	0.031	0.013	29.980	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	279	ALA	0	0.038	0.030	27.320	-0.008	-0.008	0.000	0.000	0.000	0.000
280	A	280	LEU	0	-0.041	-0.016	29.316	-0.013	-0.013	0.000	0.000	0.000	0.000
281	A	281	GLY	0	-0.012	-0.010	32.249	-0.007	-0.007	0.000	0.000	0.000	0.000
282	A	282	ASN	0	0.016	0.005	29.663	-0.014	-0.014	0.000	0.000	0.000	0.000
283	A	283	LEU	0	0.022	0.003	30.393	-0.006	-0.006	0.000	0.000	0.000	0.000
284	A	284	ALA	0	-0.033	-0.016	32.478	-0.007	-0.007	0.000	0.000	0.000	0.000
285	A	285	ASP	-1	-0.808	-0.883	35.121	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.024	-0.010	30.550	-0.005	-0.005	0.000	0.000	0.000	0.000
287	A	287	GLU	-1	-0.796	-0.863	34.575	-0.076	-0.076	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.857	-0.927	37.067	-0.016	-0.016	0.000	0.000	0.000	0.000
289	A	289	LEU	0	-0.070	-0.023	35.964	0.000	0.000	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.933	-0.973	36.292	-0.077	-0.077	0.000	0.000	0.000	0.000
291	A	291	PRO	0	-0.005	0.019	36.998	-0.005	-0.005	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.053	-0.047	33.900	-0.010	-0.010	0.000	0.000	0.000	0.000
293	A	293	PRO	0	-0.020	-0.033	37.264	0.004	0.004	0.000	0.000	0.000	0.000
294	A	294	GLY	0	-0.031	-0.012	37.936	-0.006	-0.006	0.000	0.000	0.000	0.000
295	A	295	ARG	1	0.749	0.858	30.766	0.101	0.101	0.000	0.000	0.000	0.000
296	A	296	PRO	0	-0.059	-0.037	36.232	0.004	0.004	0.000	0.000	0.000	0.000
297	A	297	ASP	-1	-0.837	-0.903	38.725	-0.037	-0.037	0.000	0.000	0.000	0.000
298	A	298	PRO	0	0.079	0.028	38.975	0.004	0.004	0.000	0.000	0.000	0.000
299	A	299	LEU	0	0.011	0.013	39.957	0.005	0.005	0.000	0.000	0.000	0.000
300	A	300	THR	0	0.001	-0.007	39.708	0.006	0.006	0.000	0.000	0.000	0.000
301	A	301	LEU	0	-0.020	-0.006	34.319	0.004	0.004	0.000	0.000	0.000	0.000
302	A	302	TYR	0	0.019	-0.025	36.859	0.006	0.006	0.000	0.000	0.000	0.000
303	A	303	HIS	0	-0.035	-0.018	38.824	0.009	0.009	0.000	0.000	0.000	0.000
304	A	304	LYS	1	0.888	0.952	35.523	0.027	0.027	0.000	0.000	0.000	0.000
305	A	305	GLY	0	0.038	0.030	34.834	0.006	0.006	0.000	0.000	0.000	0.000
306	A	306	ILE	0	0.006	-0.005	35.883	0.008	0.008	0.000	0.000	0.000	0.000
307	A	307	ALA	0	-0.011	-0.001	37.922	0.005	0.005	0.000	0.000	0.000	0.000
308	A	308	SER	0	-0.038	-0.030	32.162	0.009	0.009	0.000	0.000	0.000	0.000
309	A	309	ALA	0	0.044	0.013	34.910	0.008	0.008	0.000	0.000	0.000	0.000
310	A	310	LYS	1	0.858	0.944	36.011	-0.030	-0.030	0.000	0.000	0.000	0.000
311	A	311	THR	0	-0.100	-0.045	35.732	0.002	0.002	0.000	0.000	0.000	0.000
312	A	312	TYR	0	-0.098	-0.085	31.877	0.006	0.006	0.000	0.000	0.000	0.000
313	A	313	TYR	0	-0.088	-0.053	28.613	0.017	0.017	0.000	0.000	0.000	0.000
314	A	314	ARG	1	0.899	0.937	34.953	-0.115	-0.115	0.000	0.000	0.000	0.000
315	A	315	ASP	-1	-0.808	-0.898	38.228	0.049	0.049	0.000	0.000	0.000	0.000
316	A	316	GLU	-1	-0.827	-0.879	37.058	0.090	0.090	0.000	0.000	0.000	0.000
317	A	317	HIS	0	-0.085	-0.026	31.990	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	318	ILE	0	0.048	0.009	37.246	-0.007	-0.007	0.000	0.000	0.000	0.000
319	A	319	TYR	0	0.032	-0.004	34.614	-0.005	-0.005	0.000	0.000	0.000	0.000
320	A	320	PRO	0	-0.030	-0.002	35.634	-0.008	-0.008	0.000	0.000	0.000	0.000
321	A	321	TYR	0	-0.025	-0.033	38.096	-0.010	-0.010	0.000	0.000	0.000	0.000
322	A	322	MET	0	-0.007	0.011	39.925	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	323	TYR	0	0.010	0.000	34.252	-0.005	-0.005	0.000	0.000	0.000	0.000
324	A	324	LEU	0	-0.014	0.006	40.114	-0.005	-0.005	0.000	0.000	0.000	0.000
325	A	325	ALA	0	0.030	0.003	42.704	-0.004	-0.004	0.000	0.000	0.000	0.000
326	A	326	GLY	0	0.011	0.012	43.351	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	327	TYR	0	0.019	0.008	42.665	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	328	HIS	0	0.043	0.022	44.467	-0.004	-0.004	0.000	0.000	0.000	0.000
329	A	329	CYS	0	-0.073	-0.013	47.311	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	330	ARG	1	0.820	0.898	40.853	0.004	0.004	0.000	0.000	0.000	0.000
331	A	331	ASN	0	-0.051	-0.022	46.116	-0.005	-0.005	0.000	0.000	0.000	0.000
332	A	332	ARG	1	0.756	0.850	50.013	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	333	ASN	0	-0.009	0.008	49.598	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	334	VAL	0	0.029	-0.004	52.376	0.002	0.002	0.000	0.000	0.000	0.000
335	A	335	ARG	1	0.880	0.907	53.658	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	336	GLU	-1	-0.855	-0.930	49.925	0.007	0.007	0.000	0.000	0.000	0.000
337	A	337	ALA	0	-0.003	0.004	48.948	0.003	0.003	0.000	0.000	0.000	0.000
338	A	338	LEU	0	-0.033	-0.032	49.562	0.003	0.003	0.000	0.000	0.000	0.000
339	A	339	GLN	0	-0.025	-0.008	49.857	0.002	0.002	0.000	0.000	0.000	0.000
340	A	340	ALA	0	0.038	0.034	45.752	0.003	0.003	0.000	0.000	0.000	0.000
341	A	341	TRP	0	0.066	0.022	45.883	0.003	0.003	0.000	0.000	0.000	0.000
342	A	342	ALA	0	-0.033	-0.016	48.060	0.004	0.004	0.000	0.000	0.000	0.000
343	A	343	ASP	-1	-0.896	-0.942	46.025	0.033	0.033	0.000	0.000	0.000	0.000
344	A	344	THR	0	-0.024	-0.037	42.789	0.004	0.004	0.000	0.000	0.000	0.000
345	A	345	ALA	0	-0.037	-0.017	44.975	0.005	0.005	0.000	0.000	0.000	0.000
346	A	346	THR	0	-0.052	-0.039	47.420	0.003	0.003	0.000	0.000	0.000	0.000
347	A	347	VAL	0	-0.026	0.011	40.850	0.003	0.003	0.000	0.000	0.000	0.000
348	A	348	ILE	0	-0.003	-0.002	41.871	0.006	0.006	0.000	0.000	0.000	0.000
349	A	349	GLN	0	-0.052	-0.009	44.397	0.001	0.001	0.000	0.000	0.000	0.000
350	A	350	ASP	-1	-0.924	-0.971	44.784	0.074	0.074	0.000	0.000	0.000	0.000
351	A	351	TYR	0	-0.059	-0.025	38.141	0.011	0.011	0.000	0.000	0.000	0.000
352	A	352	ASN	0	-0.019	-0.018	42.951	-0.005	-0.005	0.000	0.000	0.000	0.000
353	A	353	TYR	0	-0.003	0.010	42.912	0.006	0.006	0.000	0.000	0.000	0.000
354	A	354	CYS	0	0.006	-0.007	40.536	0.003	0.003	0.000	0.000	0.000	0.000
355	A	355	ARG	1	0.947	0.955	40.697	-0.113	-0.113	0.000	0.000	0.000	0.000
356	A	356	GLU	-1	-0.825	-0.899	36.093	0.141	0.141	0.000	0.000	0.000	0.000
357	A	357	ASP	-1	-0.769	-0.900	37.109	0.117	0.117	0.000	0.000	0.000	0.000
358	A	358	GLU	-1	-0.906	-0.963	39.334	0.080	0.080	0.000	0.000	0.000	0.000
359	A	359	GLU	-1	-0.808	-0.889	35.733	0.070	0.070	0.000	0.000	0.000	0.000
360	A	360	ILE	0	0.036	0.018	38.577	-0.008	-0.008	0.000	0.000	0.000	0.000
361	A	361	TYR	0	-0.053	-0.030	40.334	-0.008	-0.008	0.000	0.000	0.000	0.000
362	A	362	LYS	1	0.788	0.879	38.937	-0.081	-0.081	0.000	0.000	0.000	0.000
363	A	363	GLU	-1	-0.836	-0.913	39.865	0.040	0.040	0.000	0.000	0.000	0.000
364	A	364	PHE	0	-0.004	-0.014	43.315	-0.006	-0.006	0.000	0.000	0.000	0.000
365	A	365	PHE	0	-0.063	-0.030	46.154	-0.004	-0.004	0.000	0.000	0.000	0.000
366	A	366	GLU	-1	-0.913	-0.961	45.057	0.027	0.027	0.000	0.000	0.000	0.000
367	A	367	VAL	0	-0.008	0.008	46.038	-0.005	-0.005	0.000	0.000	0.000	0.000
368	A	368	ALA	0	-0.033	-0.026	48.696	-0.003	-0.003	0.000	0.000	0.000	0.000
369	A	369	ASN	0	-0.050	-0.045	51.215	-0.003	-0.003	0.000	0.000	0.000	0.000
370	A	370	ASP	-1	-0.879	-0.933	49.963	0.017	0.017	0.000	0.000	0.000	0.000
371	A	371	VAL	0	0.023	0.000	47.375	-0.003	-0.003	0.000	0.000	0.000	0.000
372	A	372	ILE	0	0.011	0.012	50.865	-0.003	-0.003	0.000	0.000	0.000	0.000
373	A	373	PRO	0	-0.022	-0.004	53.374	-0.003	-0.003	0.000	0.000	0.000	0.000
374	A	374	ASN	0	-0.005	0.009	52.896	-0.003	-0.003	0.000	0.000	0.000	0.000
375	A	375	LEU	0	0.067	0.040	51.386	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	376	LEU	0	-0.057	-0.033	55.390	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	377	LYS	1	0.835	0.901	57.630	-0.013	-0.013	0.000	0.000	0.000	0.000
378	A	378	GLU	-1	-0.812	-0.876	55.880	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	379	ALA	0	0.010	-0.007	59.153	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	380	ALA	0	-0.020	-0.020	60.814	0.000	0.000	0.000	0.000	0.000	0.000
381	A	381	SER	0	0.008	0.012	63.034	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	382	LEU	0	-0.028	-0.022	60.200	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	383	LEU	0	-0.048	-0.010	64.360	0.000	0.000	0.000	0.000	0.000	0.000
384	A	384	GLU	-1	-0.955	-0.969	67.049	0.005	0.005	0.000	0.000	0.000	0.000
385	A	385	ALA	0	-0.053	-0.014	67.547	0.000	0.000	0.000	0.000	0.000	0.000
386	A	386	GLY	0	-0.085	-0.033	67.732	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	402	SER	0	0.054	0.015	62.373	0.000	0.000	0.000	0.000	0.000	0.000
388	A	403	ALA	0	0.055	0.021	58.795	0.001	0.001	0.000	0.000	0.000	0.000
389	A	404	LEU	0	0.002	-0.002	60.607	0.001	0.001	0.000	0.000	0.000	0.000
390	A	405	GLN	0	-0.051	-0.030	63.220	0.000	0.000	0.000	0.000	0.000	0.000
391	A	406	ASP	-1	-0.794	-0.890	60.828	0.010	0.010	0.000	0.000	0.000	0.000
392	A	407	PRO	0	-0.052	-0.042	62.111	0.001	0.001	0.000	0.000	0.000	0.000
393	A	408	GLU	-1	-0.844	-0.923	58.280	0.020	0.020	0.000	0.000	0.000	0.000
394	A	409	CYS	0	-0.013	0.022	57.272	0.001	0.001	0.000	0.000	0.000	0.000
395	A	410	PHE	0	0.009	0.004	57.737	0.002	0.002	0.000	0.000	0.000	0.000
396	A	411	ALA	0	-0.005	-0.002	58.902	0.002	0.002	0.000	0.000	0.000	0.000
397	A	412	HIS	0	0.063	0.039	53.829	0.005	0.005	0.000	0.000	0.000	0.000
398	A	413	LEU	0	0.004	0.018	54.387	0.003	0.003	0.000	0.000	0.000	0.000
399	A	414	LEU	0	-0.017	-0.020	55.718	0.003	0.003	0.000	0.000	0.000	0.000
400	A	415	ARG	1	0.899	0.930	52.767	-0.027	-0.027	0.000	0.000	0.000	0.000
401	A	416	PHE	0	0.016	0.000	48.323	0.003	0.003	0.000	0.000	0.000	0.000
402	A	417	TYR	0	0.062	0.010	51.615	0.003	0.003	0.000	0.000	0.000	0.000
403	A	418	ASP	-1	-0.764	-0.852	53.887	0.048	0.048	0.000	0.000	0.000	0.000
404	A	419	GLY	0	0.059	0.039	50.144	0.003	0.003	0.000	0.000	0.000	0.000
405	A	420	ILE	0	0.021	0.012	48.712	0.004	0.004	0.000	0.000	0.000	0.000
406	A	421	CYS	0	-0.094	-0.047	50.323	0.002	0.002	0.000	0.000	0.000	0.000
407	A	422	LYS	1	0.829	0.901	50.422	-0.063	-0.063	0.000	0.000	0.000	0.000
408	A	423	TRP	0	0.016	0.013	42.849	0.001	0.001	0.000	0.000	0.000	0.000
409	A	424	GLU	-1	-0.743	-0.849	48.091	0.063	0.063	0.000	0.000	0.000	0.000
410	A	425	GLU	-1	-0.823	-0.894	50.379	0.062	0.062	0.000	0.000	0.000	0.000
411	A	426	GLY	0	-0.038	-0.013	49.749	0.002	0.002	0.000	0.000	0.000	0.000
412	A	427	SER	0	0.010	0.017	47.195	0.007	0.007	0.000	0.000	0.000	0.000
413	A	428	PRO	0	-0.059	-0.019	44.953	-0.003	-0.003	0.000	0.000	0.000	0.000
414	A	429	THR	0	-0.088	-0.050	46.858	0.000	0.000	0.000	0.000	0.000	0.000
415	A	430	PRO	0	0.005	-0.001	48.886	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	431	VAL	0	0.039	0.026	47.888	0.001	0.001	0.000	0.000	0.000	0.000
417	A	432	LEU	0	-0.015	0.001	50.374	-0.003	-0.003	0.000	0.000	0.000	0.000
418	A	433	HIS	0	0.054	0.021	51.058	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	434	VAL	0	0.024	-0.005	55.645	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	435	GLY	0	-0.035	-0.018	55.034	-0.003	-0.003	0.000	0.000	0.000	0.000
421	A	436	TRP	0	0.064	0.036	48.399	-0.004	-0.004	0.000	0.000	0.000	0.000
422	A	437	ALA	0	0.015	0.008	55.441	-0.003	-0.003	0.000	0.000	0.000	0.000
423	A	438	THR	0	-0.073	-0.047	59.077	-0.003	-0.003	0.000	0.000	0.000	0.000
424	A	439	PHE	0	0.093	0.048	55.807	-0.003	-0.003	0.000	0.000	0.000	0.000
425	A	440	LEU	0	0.030	0.058	57.755	-0.002	-0.002	0.000	0.000	0.000	0.000
426	A	441	VAL	0	-0.033	-0.030	58.970	-0.002	-0.002	0.000	0.000	0.000	0.000
427	A	442	GLN	0	-0.026	-0.005	60.349	-0.003	-0.003	0.000	0.000	0.000	0.000
428	A	443	SER	0	-0.005	-0.017	58.069	-0.002	-0.002	0.000	0.000	0.000	0.000
429	A	444	LEU	0	-0.021	-0.011	60.375	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	445	GLY	0	0.014	0.003	62.913	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	446	ARG	1	0.845	0.935	60.071	-0.016	-0.016	0.000	0.000	0.000	0.000
432	A	447	PHE	0	0.027	0.018	59.565	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	448	GLU	-1	-0.815	-0.904	65.420	0.011	0.011	0.000	0.000	0.000	0.000
434	A	449	GLY	0	0.002	0.000	68.852	0.000	0.000	0.000	0.000	0.000	0.000
435	A	450	GLN	0	-0.043	-0.031	70.604	0.001	0.001	0.000	0.000	0.000	0.000
436	A	451	VAL	0	-0.016	-0.012	65.332	0.000	0.000	0.000	0.000	0.000	0.000
437	A	452	ARG	1	0.812	0.889	65.142	-0.019	-0.019	0.000	0.000	0.000	0.000
438	A	453	GLN	0	0.010	0.008	66.882	0.001	0.001	0.000	0.000	0.000	0.000
439	A	454	LYS	1	0.887	0.959	67.880	-0.012	-0.012	0.000	0.000	0.000	0.000
440	A	455	VAL	0	0.010	0.025	62.676	0.000	0.000	0.000	0.000	0.000	0.000
441	A	456	ARG	1	0.864	0.936	65.255	-0.019	-0.019	0.000	0.000	0.000	0.000
442	A	457	ILE	0	0.045	0.032	62.803	0.001	0.001	0.000	0.000	0.000	0.000
443	A	458	VAL	0	-0.049	-0.020	63.785	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	459	SER	0	0.038	0.036	63.121	0.001	0.001	0.000	0.000	0.000	0.000
445	A	520	GLY	0	0.026	0.009	63.036	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	521	THR	0	-0.030	-0.019	64.168	0.000	0.000	0.000	0.000	0.000	0.000
447	A	522	VAL	0	-0.010	-0.016	65.710	0.001	0.001	0.000	0.000	0.000	0.000
448	A	523	ALA	0	-0.009	0.005	60.879	0.000	0.000	0.000	0.000	0.000	0.000
449	A	524	GLY	0	0.007	0.002	60.429	0.000	0.000	0.000	0.000	0.000	0.000
450	A	525	THR	0	0.011	0.011	61.297	-0.001	-0.001	0.000	0.000	0.000	0.000
451	A	526	ALA	0	-0.010	0.002	63.174	0.001	0.001	0.000	0.000	0.000	0.000
452	A	527	ARG	1	0.929	0.941	62.388	-0.024	-0.024	0.000	0.000	0.000	0.000
453	A	528	GLY	0	0.016	0.009	66.241	0.001	0.001	0.000	0.000	0.000	0.000
454	A	529	PRO	0	-0.126	-0.058	65.672	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	530	GLU	-1	-0.782	-0.844	68.349	0.016	0.016	0.000	0.000	0.000	0.000
456	A	531	GLY	0	-0.031	-0.014	70.758	0.000	0.000	0.000	0.000	0.000	0.000
457	A	532	GLY	0	0.031	0.012	68.024	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	533	SER	0	-0.016	-0.020	63.730	0.002	0.002	0.000	0.000	0.000	0.000
459	A	534	THR	0	-0.022	-0.025	65.257	0.000	0.000	0.000	0.000	0.000	0.000
460	A	535	ALA	0	0.017	-0.009	64.220	0.001	0.001	0.000	0.000	0.000	0.000
461	A	536	GLN	0	-0.040	-0.015	66.125	-0.001	-0.001	0.000	0.000	0.000	0.000
462	A	537	VAL	0	0.037	0.008	64.134	0.002	0.002	0.000	0.000	0.000	0.000
463	A	538	PRO	0	-0.015	0.009	65.258	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	539	ALA	0	0.018	0.006	66.797	0.000	0.000	0.000	0.000	0.000	0.000
465	A	548	GLY	0	0.038	0.017	66.613	0.000	0.000	0.000	0.000	0.000	0.000
466	A	549	PRO	0	-0.014	-0.022	61.151	0.001	0.001	0.000	0.000	0.000	0.000
467	A	550	VAL	0	-0.045	-0.020	62.885	0.001	0.001	0.000	0.000	0.000	0.000
468	A	551	LEU	0	0.008	0.011	57.382	0.000	0.000	0.000	0.000	0.000	0.000
469	A	552	THR	0	-0.027	-0.033	58.994	0.000	0.000	0.000	0.000	0.000	0.000
470	A	553	PHE	0	-0.038	-0.017	57.608	0.000	0.000	0.000	0.000	0.000	0.000
471	A	554	GLN	0	-0.021	-0.027	53.229	0.002	0.002	0.000	0.000	0.000	0.000
472	A	555	SER	0	-0.019	-0.022	54.491	0.002	0.002	0.000	0.000	0.000	0.000
473	A	556	GLU	-1	-0.894	-0.961	56.109	0.049	0.049	0.000	0.000	0.000	0.000
474	A	557	LYS	1	0.776	0.869	55.757	-0.055	-0.055	0.000	0.000	0.000	0.000
475	A	558	MET	0	-0.002	0.005	56.639	-0.003	-0.003	0.000	0.000	0.000	0.000
476	A	559	LYS	1	0.816	0.902	58.291	-0.050	-0.050	0.000	0.000	0.000	0.000
477	A	560	GLY	0	-0.001	0.013	62.223	-0.002	-0.002	0.000	0.000	0.000	0.000
478	A	561	MET	0	-0.014	0.002	60.362	-0.002	-0.002	0.000	0.000	0.000	0.000
479	A	562	LYS	1	0.892	0.932	64.258	-0.034	-0.034	0.000	0.000	0.000	0.000
480	A	563	GLU	-1	-0.857	-0.915	65.280	0.030	0.030	0.000	0.000	0.000	0.000
481	A	564	LEU	0	-0.025	-0.027	66.582	-0.002	-0.002	0.000	0.000	0.000	0.000
482	A	565	LEU	0	-0.006	0.003	61.801	-0.002	-0.002	0.000	0.000	0.000	0.000
483	A	566	VAL	0	0.008	0.016	65.681	-0.001	-0.001	0.000	0.000	0.000	0.000
484	A	567	ALA	0	-0.009	0.019	68.126	-0.002	-0.002	0.000	0.000	0.000	0.000
485	A	568	THR	0	0.018	-0.006	70.480	0.000	0.000	0.000	0.000	0.000	0.000
486	A	569	LYS	1	0.888	0.947	72.454	-0.019	-0.019	0.000	0.000	0.000	0.000
487	A	570	ILE	0	0.077	0.043	66.332	0.001	0.001	0.000	0.000	0.000	0.000
488	A	571	ASN	0	0.044	0.021	69.369	0.000	0.000	0.000	0.000	0.000	0.000
489	A	572	SER	0	0.036	0.005	66.648	0.002	0.002	0.000	0.000	0.000	0.000
490	A	573	SER	0	0.015	0.008	66.188	0.001	0.001	0.000	0.000	0.000	0.000
491	A	574	ALA	0	-0.019	-0.005	67.033	0.001	0.001	0.000	0.000	0.000	0.000
492	A	575	ILE	0	0.045	0.015	62.417	0.002	0.002	0.000	0.000	0.000	0.000
493	A	576	LYS	1	0.920	0.956	62.139	-0.028	-0.028	0.000	0.000	0.000	0.000
494	A	577	LEU	0	-0.045	-0.014	62.148	0.002	0.002	0.000	0.000	0.000	0.000
495	A	578	GLN	0	0.008	-0.006	62.640	0.003	0.003	0.000	0.000	0.000	0.000
496	A	579	LEU	0	-0.038	-0.010	56.737	0.002	0.002	0.000	0.000	0.000	0.000
497	A	580	THR	0	-0.025	-0.013	57.346	0.003	0.003	0.000	0.000	0.000	0.000
498	A	581	ALA	0	0.042	0.028	56.778	0.000	0.000	0.000	0.000	0.000	0.000
499	A	596	SER	0	0.094	0.055	59.093	-0.001	-0.001	0.000	0.000	0.000	0.000
500	A	597	ASP	-1	-0.922	-0.956	59.050	0.071	0.071	0.000	0.000	0.000	0.000
501	A	598	TYR	0	-0.015	-0.023	60.712	-0.002	-0.002	0.000	0.000	0.000	0.000
502	A	599	THR	0	0.097	0.030	59.009	-0.002	-0.002	0.000	0.000	0.000	0.000
503	A	600	LEU	0	0.061	0.033	56.694	-0.002	-0.002	0.000	0.000	0.000	0.000
504	A	601	SER	0	-0.053	-0.048	60.795	-0.001	-0.001	0.000	0.000	0.000	0.000
505	A	602	PHE	0	-0.058	-0.023	63.779	-0.002	-0.002	0.000	0.000	0.000	0.000
506	A	603	LEU	0	0.061	0.016	59.093	-0.002	-0.002	0.000	0.000	0.000	0.000
507	A	604	LYS	1	0.907	0.966	62.921	-0.062	-0.062	0.000	0.000	0.000	0.000
508	A	605	ARG	1	0.930	0.975	65.380	-0.046	-0.046	0.000	0.000	0.000	0.000
509	A	606	GLN	0	0.003	0.008	64.982	0.000	0.000	0.000	0.000	0.000	0.000
510	A	607	ARG	1	0.915	0.972	61.051	-0.052	-0.052	0.000	0.000	0.000	0.000
511	A	608	LYS	1	0.981	0.995	66.925	-0.052	-0.052	0.000	0.000	0.000	0.000

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