FMO DATABASE

FMODB ID: Z6RZN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-9808303.44243
FMO2-HF: Nuclear repulsion	9609814.522453
FMO2-HF: Total energy	-198488.919977
FMO2-MP2: Total energy	-199072.325963

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.
-16.313	-10.336	3.076	-3.955	-5.097	-0.016

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 : -0.007 / q_NPA : -0.018

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	0.028	0.019	2.464	-8.609	-4.651	0.610	-2.510	-2.058	-0.020
4	A	4	LYS	1	0.992	0.988	5.194	0.049	0.116	-0.001	-0.004	-0.062	0.000
5	A	5	ALA	0	0.037	0.006	6.729	0.403	0.403	0.000	0.000	0.000	0.000
6	A	6	ALA	0	-0.016	-0.020	10.290	0.164	0.164	0.000	0.000	0.000	0.000
7	A	7	GLN	0	-0.049	-0.026	6.442	-0.491	-0.491	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.958	0.969	8.858	1.715	1.715	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.043	-0.019	11.350	0.120	0.120	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.004	0.021	13.282	0.060	0.060	0.000	0.000	0.000	0.000
11	A	11	PHE	0	-0.042	0.021	12.006	0.064	0.064	0.000	0.000	0.000	0.000
12	A	12	PRO	0	-0.019	-0.030	16.523	-0.042	-0.042	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.016	-0.012	16.618	0.007	0.007	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.933	0.951	20.310	0.132	0.132	0.000	0.000	0.000	0.000
15	A	15	SER	0	0.052	0.018	23.662	0.008	0.008	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.087	0.042	23.764	0.003	0.003	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.899	-0.957	24.260	0.022	0.022	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.848	-0.914	20.995	-0.073	-0.073	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.008	-0.002	19.294	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.041	0.019	19.533	0.020	0.020	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.900	0.958	20.054	0.064	0.064	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.000	0.008	13.118	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	23	PHE	0	0.051	0.005	15.755	0.023	0.023	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.018	0.021	17.613	0.024	0.024	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.013	-0.010	15.262	0.002	0.002	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.837	-0.921	10.879	0.181	0.181	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.004	-0.001	14.226	0.066	0.066	0.000	0.000	0.000	0.000
28	A	28	GLY	0	-0.011	0.010	16.882	0.009	0.009	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.838	0.925	10.743	0.104	0.104	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.945	-0.984	13.866	0.366	0.366	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.858	-0.932	9.992	1.066	1.066	0.000	0.000	0.000	0.000
32	A	32	PRO	0	-0.039	-0.004	10.433	0.089	0.089	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.771	-0.863	6.547	1.855	1.855	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.039	0.012	9.786	-0.152	-0.152	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.009	0.005	8.651	-0.187	-0.187	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.041	-0.022	8.865	-0.200	-0.200	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.026	0.016	10.671	-0.154	-0.154	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.057	0.008	13.862	-0.083	-0.083	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.056	-0.025	10.962	-0.084	-0.084	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.015	0.009	14.143	-0.086	-0.086	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.031	0.011	16.472	-0.045	-0.045	0.000	0.000	0.000	0.000
42	A	42	GLY	0	-0.004	-0.009	18.403	-0.031	-0.031	0.000	0.000	0.000	0.000
43	A	43	PHE	0	-0.037	-0.021	18.244	-0.032	-0.032	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.013	-0.008	20.077	-0.031	-0.031	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.707	-0.832	22.468	0.214	0.214	0.000	0.000	0.000	0.000
46	A	46	HIS	0	-0.033	-0.019	23.239	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	47	PHE	0	0.001	-0.013	22.593	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.002	0.011	26.192	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.006	-0.012	28.085	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.097	-0.023	26.366	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.061	-0.054	28.725	-0.017	-0.017	0.000	0.000	0.000	0.000
52	A	52	ARG	1	1.010	1.005	29.417	-0.074	-0.074	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.054	-0.006	31.578	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.013	0.004	30.177	0.003	0.003	0.000	0.000	0.000	0.000
55	A	55	PRO	0	-0.012	0.007	27.799	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	56	THR	0	0.019	-0.005	30.283	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.033	-0.021	29.605	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.044	-0.023	24.871	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	59	PRO	0	0.022	0.024	25.994	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.898	-0.966	20.123	-0.149	-0.149	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.037	-0.001	22.438	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	THR	0	0.004	0.009	24.507	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	63	PHE	0	0.009	-0.010	25.703	0.011	0.011	0.000	0.000	0.000	0.000
64	A	64	GLN	0	-0.040	-0.018	26.950	-0.020	-0.020	0.000	0.000	0.000	0.000
65	A	65	PRO	0	-0.003	0.015	28.775	0.010	0.010	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.005	-0.013	31.528	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	67	PRO	0	0.013	-0.006	33.560	0.004	0.004	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.026	-0.001	35.989	0.003	0.003	0.000	0.000	0.000	0.000
69	A	69	PRO	0	0.059	0.038	36.809	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.880	-0.931	39.151	0.010	0.010	0.000	0.000	0.000	0.000
71	A	71	PRO	0	-0.054	-0.067	42.660	0.003	0.003	0.000	0.000	0.000	0.000
72	A	72	PRO	0	-0.059	-0.002	42.103	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.081	0.050	42.254	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	74	GLY	0	-0.034	-0.020	41.040	0.003	0.003	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.076	-0.047	36.452	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.007	0.008	32.612	0.004	0.004	0.000	0.000	0.000	0.000
77	A	77	TYR	0	-0.015	-0.017	30.979	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	78	PHE	0	0.043	0.021	22.922	0.014	0.014	0.000	0.000	0.000	0.000
79	A	79	PRO	0	0.001	-0.002	23.872	-0.016	-0.016	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.020	-0.018	21.567	0.005	0.005	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.004	0.009	17.586	0.001	0.001	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.815	-0.915	18.105	-0.239	-0.239	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.007	-0.012	11.255	0.003	0.003	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.044	-0.028	13.434	-0.022	-0.022	0.000	0.000	0.000	0.000
85	A	85	ILE	0	0.046	0.023	14.566	0.031	0.031	0.000	0.000	0.000	0.000
86	A	86	ILE	0	0.000	-0.001	11.670	0.092	0.092	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.008	-0.004	9.807	0.152	0.152	0.000	0.000	0.000	0.000
88	A	88	ALA	0	-0.003	0.015	9.621	0.148	0.148	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.008	-0.009	10.811	0.186	0.186	0.000	0.000	0.000	0.000
90	A	90	TYR	0	-0.045	-0.067	4.031	0.376	0.487	-0.001	-0.022	-0.087	0.000
91	A	91	ALA	0	-0.027	-0.008	6.370	0.894	0.894	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.934	0.967	7.397	-0.142	-0.142	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.029	0.007	9.165	0.026	0.026	0.000	0.000	0.000	0.000
94	A	94	THR	0	-0.003	-0.018	3.806	0.454	0.857	0.021	-0.168	-0.256	0.001
95	A	95	ALA	0	-0.055	-0.026	6.719	0.081	0.081	0.000	0.000	0.000	0.000
96	A	96	GLN	0	-0.017	-0.017	7.478	-0.273	-0.273	0.000	0.000	0.000	0.000
97	A	97	ILE	0	0.019	0.016	8.706	-0.193	-0.193	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.924	0.951	2.399	-15.613	-14.175	2.447	-1.251	-2.634	0.003
99	A	99	GLY	0	-0.019	0.006	7.577	-0.338	-0.338	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.012	0.010	10.076	-0.165	-0.165	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.074	-0.040	10.766	-0.150	-0.150	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.797	-0.873	11.005	0.413	0.413	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.037	-0.044	9.178	-0.042	-0.042	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.063	-0.036	12.667	-0.047	-0.047	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.017	-0.012	14.976	-0.035	-0.035	0.000	0.000	0.000	0.000
106	A	106	TYR	0	-0.038	-0.020	15.213	0.003	0.003	0.000	0.000	0.000	0.000
107	A	107	PRO	0	0.010	0.011	16.346	0.032	0.032	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.913	0.956	12.022	-0.694	-0.694	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.939	-0.958	17.984	0.198	0.198	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.039	0.022	19.585	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	111	GLY	0	-0.045	-0.011	16.672	0.041	0.041	0.000	0.000	0.000	0.000
112	A	112	VAL	0	-0.016	-0.033	17.623	0.023	0.023	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.043	-0.042	16.019	0.026	0.026	0.000	0.000	0.000	0.000
114	A	114	SER	0	0.002	0.007	18.165	-0.022	-0.022	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.946	0.959	20.194	-0.289	-0.289	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.906	-0.967	21.656	0.379	0.379	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.006	0.011	14.281	0.022	0.022	0.000	0.000	0.000	0.000
118	A	118	VAL	0	0.046	0.027	17.369	0.071	0.071	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.920	0.953	18.895	-0.321	-0.321	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.978	1.021	16.069	-0.569	-0.569	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.013	-0.005	13.728	0.018	0.018	0.000	0.000	0.000	0.000
122	A	122	SER	0	-0.004	-0.007	16.061	0.010	0.010	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.896	-0.963	19.261	0.418	0.418	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.038	0.000	13.893	-0.035	-0.035	0.000	0.000	0.000	0.000
125	A	125	ILE	0	0.005	0.024	14.745	-0.020	-0.020	0.000	0.000	0.000	0.000
126	A	126	TRP	0	-0.020	-0.016	17.946	-0.057	-0.057	0.000	0.000	0.000	0.000
127	A	127	ASN	0	-0.065	-0.056	20.564	-0.076	-0.076	0.000	0.000	0.000	0.000
128	A	128	SER	0	-0.076	-0.038	17.341	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.039	-0.004	19.615	-0.033	-0.033	0.000	0.000	0.000	0.000
130	A	130	SER	0	-0.027	-0.009	21.747	-0.042	-0.042	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.939	0.960	25.318	-0.269	-0.269	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.057	-0.044	27.999	-0.013	-0.013	0.000	0.000	0.000	0.000
133	A	133	TYR	0	-0.003	0.019	30.706	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.006	-0.027	33.174	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.920	0.962	34.309	-0.148	-0.148	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.812	-0.882	33.467	0.184	0.184	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.859	0.911	28.877	-0.209	-0.209	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.079	0.048	29.638	0.014	0.014	0.000	0.000	0.000	0.000
139	A	139	HIS	1	0.809	0.880	26.048	-0.188	-0.188	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.076	-0.035	23.960	0.005	0.005	0.000	0.000	0.000	0.000
141	A	141	GLN	0	0.066	0.031	22.362	0.041	0.041	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.015	0.007	18.624	0.051	0.051	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.067	-0.004	12.640	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	144	PHE	0	0.001	0.026	16.464	0.026	0.026	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.030	-0.026	17.700	-0.046	-0.046	0.000	0.000	0.000	0.000
146	A	146	PHE	0	-0.036	-0.014	14.771	-0.011	-0.011	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.022	-0.003	12.856	-0.014	-0.014	0.000	0.000	0.000	0.000
148	A	148	THR	0	-0.026	-0.004	16.461	-0.064	-0.064	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.031	-0.012	19.367	-0.035	-0.035	0.000	0.000	0.000	0.000
150	A	150	THR	0	-0.051	-0.024	19.852	-0.036	-0.036	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.929	0.965	21.359	-0.231	-0.231	0.000	0.000	0.000	0.000
152	A	152	LEU	0	0.017	0.013	19.293	0.035	0.035	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.827	-0.911	23.572	0.324	0.324	0.000	0.000	0.000	0.000
154	A	154	SER	0	0.002	-0.004	24.723	0.034	0.034	0.000	0.000	0.000	0.000
155	A	155	SER	0	0.075	0.028	24.782	0.023	0.023	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.050	0.024	21.507	0.039	0.039	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.057	-0.025	19.991	0.080	0.080	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.008	-0.001	19.672	0.072	0.072	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.033	0.012	15.549	0.080	0.080	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.022	0.007	15.708	0.119	0.119	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.015	0.003	14.748	0.188	0.188	0.000	0.000	0.000	0.000
162	A	162	VAL	0	0.009	0.016	14.843	0.146	0.146	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.017	0.015	12.139	0.148	0.148	0.000	0.000	0.000	0.000
164	A	164	ALA	0	-0.009	-0.018	10.386	0.473	0.473	0.000	0.000	0.000	0.000
165	A	165	CYS	0	-0.028	-0.012	10.319	0.322	0.322	0.000	0.000	0.000	0.000
166	A	166	GLN	0	-0.019	-0.010	8.768	0.242	0.242	0.000	0.000	0.000	0.000
167	A	167	ALA	0	-0.029	-0.003	6.254	0.532	0.532	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.075	-0.043	5.964	1.593	1.593	0.000	0.000	0.000	0.000
169	A	169	GLY	0	-0.057	-0.028	8.073	-0.461	-0.461	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.072	-0.037	8.802	-0.411	-0.411	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.935	0.948	10.421	-0.833	-0.833	0.000	0.000	0.000	0.000
172	A	172	ASP	-1	-0.716	-0.825	13.885	0.612	0.612	0.000	0.000	0.000	0.000
173	A	173	VAL	0	-0.046	-0.029	15.485	-0.085	-0.085	0.000	0.000	0.000	0.000
174	A	174	HIS	0	-0.017	-0.008	16.368	0.081	0.081	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.006	-0.004	18.912	-0.014	-0.014	0.000	0.000	0.000	0.000
176	A	176	ALA	0	-0.051	-0.023	20.825	-0.034	-0.034	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.022	-0.007	24.137	0.012	0.012	0.000	0.000	0.000	0.000
178	A	178	SER	0	0.020	0.008	26.925	-0.015	-0.015	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.757	-0.899	30.003	0.176	0.176	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.815	-0.889	31.896	0.204	0.204	0.000	0.000	0.000	0.000
181	A	181	HIS	0	-0.055	-0.027	28.650	0.004	0.004	0.000	0.000	0.000	0.000
182	A	182	ALA	0	0.003	-0.003	24.254	0.006	0.006	0.000	0.000	0.000	0.000
183	A	183	TRP	0	-0.069	-0.032	24.322	0.002	0.002	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.004	0.013	19.768	0.027	0.027	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.013	-0.010	21.674	-0.052	-0.052	0.000	0.000	0.000	0.000
186	A	186	PHE	0	0.024	0.000	19.927	0.054	0.054	0.000	0.000	0.000	0.000
187	A	187	GLY	0	-0.001	0.008	20.571	-0.052	-0.052	0.000	0.000	0.000	0.000
188	A	188	PRO	0	0.039	0.010	22.302	0.007	0.007	0.000	0.000	0.000	0.000
189	A	189	ASN	0	-0.046	-0.030	24.429	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.007	0.024	23.470	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.963	-0.980	24.257	0.218	0.218	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.076	-0.025	24.610	-0.024	-0.024	0.000	0.000	0.000	0.000
193	A	193	THR	0	0.035	0.027	25.034	0.022	0.022	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.015	-0.023	23.405	-0.018	-0.018	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.741	-0.834	24.663	0.323	0.323	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.028	-0.020	21.081	0.011	0.011	0.000	0.000	0.000	0.000
197	A	197	THR	0	-0.031	-0.021	23.841	0.010	0.010	0.000	0.000	0.000	0.000
198	A	198	TRP	0	-0.022	0.003	25.774	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	199	HIS	1	0.823	0.899	29.371	-0.210	-0.210	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.072	0.054	32.119	-0.009	-0.009	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.884	0.923	34.104	-0.168	-0.168	0.000	0.000	0.000	0.000
202	A	202	GLY	0	-0.008	0.006	35.534	-0.009	-0.009	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.006	0.010	34.074	-0.009	-0.009	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.867	-0.958	30.167	0.242	0.242	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-0.937	-0.961	30.163	0.228	0.228	0.000	0.000	0.000	0.000
206	A	206	ARG	1	0.979	0.998	31.470	-0.223	-0.223	0.000	0.000	0.000	0.000
207	A	207	ARG	1	0.871	0.944	22.711	-0.397	-0.397	0.000	0.000	0.000	0.000
208	A	208	GLY	0	-0.069	-0.034	25.931	-0.012	-0.012	0.000	0.000	0.000	0.000
209	A	209	GLN	0	-0.046	-0.025	26.942	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	210	THR	0	-0.015	-0.001	28.729	0.027	0.027	0.000	0.000	0.000	0.000
211	A	211	VAL	0	0.102	0.039	29.109	-0.012	-0.012	0.000	0.000	0.000	0.000
212	A	212	ASN	0	-0.033	-0.028	31.450	-0.009	-0.009	0.000	0.000	0.000	0.000
213	A	213	ALA	0	-0.002	0.006	34.606	-0.009	-0.009	0.000	0.000	0.000	0.000
214	A	214	GLY	0	0.043	0.023	35.127	-0.009	-0.009	0.000	0.000	0.000	0.000
215	A	215	VAL	0	-0.008	-0.008	33.616	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	216	ALA	0	-0.062	-0.039	36.425	-0.010	-0.010	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.958	-0.981	38.881	0.156	0.156	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.858	0.929	40.043	-0.132	-0.132	0.000	0.000	0.000	0.000
219	A	219	SER	0	0.074	0.055	37.605	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	220	TRP	0	-0.011	-0.033	36.171	0.007	0.007	0.000	0.000	0.000	0.000
221	A	221	LEU	0	-0.003	0.005	33.320	0.010	0.010	0.000	0.000	0.000	0.000
222	A	222	TYR	0	-0.107	-0.082	30.882	0.013	0.013	0.000	0.000	0.000	0.000
223	A	223	LEU	0	-0.010	-0.001	32.370	0.007	0.007	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.911	0.977	35.898	-0.135	-0.135	0.000	0.000	0.000	0.000
225	A	225	GLY	0	-0.037	-0.014	33.873	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	226	SER	0	-0.072	-0.035	33.320	0.010	0.010	0.000	0.000	0.000	0.000
227	A	227	TYR	0	0.050	0.026	27.500	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	MET	0	-0.037	-0.024	26.646	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	229	ARG	1	0.894	0.947	24.900	-0.241	-0.241	0.000	0.000	0.000	0.000
230	A	230	CYS	0	-0.044	-0.008	21.163	-0.021	-0.021	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.760	-0.883	19.737	0.367	0.367	0.000	0.000	0.000	0.000
232	A	232	ARG	1	0.770	0.832	12.921	-0.917	-0.917	0.000	0.000	0.000	0.000
233	A	233	LYS	1	0.878	0.954	16.766	-0.292	-0.292	0.000	0.000	0.000	0.000
234	A	234	MET	0	0.024	0.016	19.403	-0.014	-0.014	0.000	0.000	0.000	0.000
235	A	235	GLU	-1	-0.708	-0.844	16.647	0.697	0.697	0.000	0.000	0.000	0.000
236	A	236	VAL	0	-0.019	-0.015	16.108	0.012	0.012	0.000	0.000	0.000	0.000
237	A	237	ALA	0	0.010	-0.001	18.611	-0.030	-0.030	0.000	0.000	0.000	0.000
238	A	238	PHE	0	0.016	0.006	20.633	-0.014	-0.014	0.000	0.000	0.000	0.000
239	A	239	MET	0	-0.072	0.010	16.851	0.005	0.005	0.000	0.000	0.000	0.000
240	A	240	VAL	0	-0.007	-0.001	20.718	-0.023	-0.023	0.000	0.000	0.000	0.000
241	A	241	CYS	0	-0.031	-0.006	22.820	-0.034	-0.034	0.000	0.000	0.000	0.000
242	A	242	ALA	0	-0.023	0.005	22.764	-0.013	-0.013	0.000	0.000	0.000	0.000
243	A	243	ILE	0	-0.029	0.001	22.726	0.001	0.001	0.000	0.000	0.000	0.000
244	A	244	ASN	0	0.002	-0.004	25.245	-0.022	-0.022	0.000	0.000	0.000	0.000
245	A	245	PRO	0	0.015	-0.011	28.385	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	246	SER	0	0.038	0.051	30.467	-0.009	-0.009	0.000	0.000	0.000	0.000
247	A	247	ILE	0	-0.096	-0.055	31.842	0.008	0.008	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.924	-0.968	33.823	0.092	0.092	0.000	0.000	0.000	0.000
249	A	249	LEU	0	-0.062	-0.046	36.734	0.004	0.004	0.000	0.000	0.000	0.000
250	A	250	HIS	0	-0.020	-0.010	39.138	0.001	0.001	0.000	0.000	0.000	0.000
251	A	251	THR	0	-0.017	0.021	36.685	-0.008	-0.008	0.000	0.000	0.000	0.000
252	A	252	ASP	-1	-0.794	-0.902	34.474	0.120	0.120	0.000	0.000	0.000	0.000
253	A	253	SER	0	-0.075	-0.043	30.842	-0.007	-0.007	0.000	0.000	0.000	0.000
254	A	254	LEU	0	0.091	0.036	32.366	0.006	0.006	0.000	0.000	0.000	0.000
255	A	255	GLU	-1	-0.849	-0.935	28.762	0.064	0.064	0.000	0.000	0.000	0.000
256	A	256	LEU	0	-0.027	-0.014	25.746	0.007	0.007	0.000	0.000	0.000	0.000
257	A	257	LEU	0	0.056	0.039	28.260	0.012	0.012	0.000	0.000	0.000	0.000
258	A	258	GLN	0	0.033	0.006	30.369	0.002	0.002	0.000	0.000	0.000	0.000
259	A	259	LEU	0	-0.073	-0.035	22.642	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	260	GLN	0	0.000	-0.009	25.823	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	261	GLN	0	-0.018	-0.014	26.857	0.006	0.006	0.000	0.000	0.000	0.000
262	A	262	LYS	1	0.894	0.934	27.159	-0.044	-0.044	0.000	0.000	0.000	0.000
263	A	263	LEU	0	-0.023	-0.015	21.292	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	264	LEU	0	0.015	0.003	24.649	0.013	0.013	0.000	0.000	0.000	0.000
265	A	265	TRP	0	-0.002	-0.012	26.892	0.002	0.002	0.000	0.000	0.000	0.000
266	A	266	LEU	0	-0.037	-0.002	21.285	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	267	LEU	0	-0.012	-0.019	21.106	0.004	0.004	0.000	0.000	0.000	0.000
268	A	268	TYR	0	-0.015	-0.004	24.854	0.003	0.003	0.000	0.000	0.000	0.000
269	A	269	ASP	-1	-0.803	-0.877	27.800	0.074	0.074	0.000	0.000	0.000	0.000
270	A	270	LEU	0	-0.103	-0.046	21.912	-0.007	-0.007	0.000	0.000	0.000	0.000
271	A	271	GLY	0	0.008	0.012	25.909	0.006	0.006	0.000	0.000	0.000	0.000
272	A	272	HIS	0	0.013	-0.008	21.565	0.021	0.021	0.000	0.000	0.000	0.000
273	A	273	LEU	0	-0.011	-0.016	25.233	0.021	0.021	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.907	-0.922	27.902	0.139	0.139	0.000	0.000	0.000	0.000
275	A	275	ARG	1	0.939	0.985	27.449	-0.197	-0.197	0.000	0.000	0.000	0.000
276	A	276	TYR	0	0.064	0.031	24.328	0.023	0.023	0.000	0.000	0.000	0.000
277	A	277	PRO	0	0.034	0.014	29.210	-0.006	-0.006	0.000	0.000	0.000	0.000
278	A	278	MET	0	0.050	0.019	30.464	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	279	ALA	0	0.026	0.026	27.634	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	280	LEU	0	-0.047	-0.025	29.602	-0.011	-0.011	0.000	0.000	0.000	0.000
281	A	281	GLY	0	-0.013	-0.007	32.511	-0.011	-0.011	0.000	0.000	0.000	0.000
282	A	282	ASN	0	0.028	0.011	29.281	-0.017	-0.017	0.000	0.000	0.000	0.000
283	A	283	LEU	0	0.007	-0.004	30.610	-0.006	-0.006	0.000	0.000	0.000	0.000
284	A	284	ALA	0	-0.038	-0.020	32.656	-0.011	-0.011	0.000	0.000	0.000	0.000
285	A	285	ASP	-1	-0.803	-0.882	35.213	0.114	0.114	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.036	-0.018	30.652	-0.007	-0.007	0.000	0.000	0.000	0.000
287	A	287	GLU	-1	-0.799	-0.888	35.009	0.069	0.069	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.853	-0.922	37.169	0.075	0.075	0.000	0.000	0.000	0.000
289	A	289	LEU	0	-0.075	-0.032	36.055	-0.005	-0.005	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.937	-0.971	36.329	0.053	0.053	0.000	0.000	0.000	0.000
291	A	291	PRO	0	-0.001	0.021	37.028	0.002	0.002	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.076	-0.041	33.994	-0.006	-0.006	0.000	0.000	0.000	0.000
293	A	293	PRO	0	-0.011	-0.029	37.263	0.000	0.000	0.000	0.000	0.000	0.000
294	A	294	GLY	0	-0.028	-0.011	37.904	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	295	ARG	1	0.744	0.866	30.689	-0.067	-0.067	0.000	0.000	0.000	0.000
296	A	296	PRO	0	-0.058	-0.036	36.261	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	297	ASP	-1	-0.837	-0.904	38.838	0.061	0.061	0.000	0.000	0.000	0.000
298	A	298	PRO	0	0.095	0.037	39.148	0.005	0.005	0.000	0.000	0.000	0.000
299	A	299	LEU	0	0.012	0.010	40.166	0.005	0.005	0.000	0.000	0.000	0.000
300	A	300	THR	0	-0.006	-0.005	39.705	0.002	0.002	0.000	0.000	0.000	0.000
301	A	301	LEU	0	-0.005	-0.005	34.643	0.004	0.004	0.000	0.000	0.000	0.000
302	A	302	TYR	0	0.016	-0.023	37.117	0.005	0.005	0.000	0.000	0.000	0.000
303	A	303	HIS	0	-0.048	-0.029	39.124	0.005	0.005	0.000	0.000	0.000	0.000
304	A	304	LYS	1	0.884	0.961	35.569	-0.091	-0.091	0.000	0.000	0.000	0.000
305	A	305	GLY	0	0.043	0.032	35.155	0.007	0.007	0.000	0.000	0.000	0.000
306	A	306	ILE	0	0.008	0.000	36.204	0.006	0.006	0.000	0.000	0.000	0.000
307	A	307	ALA	0	-0.027	-0.010	38.185	0.001	0.001	0.000	0.000	0.000	0.000
308	A	308	SER	0	-0.036	-0.027	32.516	0.005	0.005	0.000	0.000	0.000	0.000
309	A	309	ALA	0	0.053	0.016	35.314	0.006	0.006	0.000	0.000	0.000	0.000
310	A	310	LYS	1	0.910	0.960	36.425	-0.097	-0.097	0.000	0.000	0.000	0.000
311	A	311	THR	0	-0.089	-0.033	35.918	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	312	TYR	0	-0.115	-0.083	32.287	0.002	0.002	0.000	0.000	0.000	0.000
313	A	313	TYR	0	-0.075	-0.047	29.115	0.016	0.016	0.000	0.000	0.000	0.000
314	A	314	ARG	1	0.904	0.945	35.339	-0.160	-0.160	0.000	0.000	0.000	0.000
315	A	315	ASP	-1	-0.830	-0.894	38.627	0.110	0.110	0.000	0.000	0.000	0.000
316	A	316	GLU	-1	-0.887	-0.927	37.520	0.132	0.132	0.000	0.000	0.000	0.000
317	A	317	HIS	0	-0.064	-0.026	32.373	0.002	0.002	0.000	0.000	0.000	0.000
318	A	318	ILE	0	0.058	0.020	37.652	-0.010	-0.010	0.000	0.000	0.000	0.000
319	A	319	TYR	0	0.041	-0.001	34.671	-0.006	-0.006	0.000	0.000	0.000	0.000
320	A	320	PRO	0	-0.033	-0.003	36.099	-0.007	-0.007	0.000	0.000	0.000	0.000
321	A	321	TYR	0	-0.037	-0.047	38.457	-0.010	-0.010	0.000	0.000	0.000	0.000
322	A	322	MET	0	0.002	0.007	40.303	-0.006	-0.006	0.000	0.000	0.000	0.000
323	A	323	TYR	0	0.022	0.008	34.688	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	324	LEU	0	-0.022	0.002	40.422	-0.006	-0.006	0.000	0.000	0.000	0.000
325	A	325	ALA	0	0.032	0.000	43.001	-0.006	-0.006	0.000	0.000	0.000	0.000
326	A	326	GLY	0	0.009	0.013	43.634	-0.005	-0.005	0.000	0.000	0.000	0.000
327	A	327	TYR	0	0.003	-0.009	42.902	-0.005	-0.005	0.000	0.000	0.000	0.000
328	A	328	HIS	0	0.033	0.007	44.708	-0.006	-0.006	0.000	0.000	0.000	0.000
329	A	329	CYS	0	-0.074	-0.018	47.611	-0.005	-0.005	0.000	0.000	0.000	0.000
330	A	330	ARG	1	0.841	0.920	41.849	-0.093	-0.093	0.000	0.000	0.000	0.000
331	A	331	ASN	0	-0.012	0.012	46.382	-0.004	-0.004	0.000	0.000	0.000	0.000
332	A	332	ARG	1	0.787	0.885	50.211	-0.064	-0.064	0.000	0.000	0.000	0.000
333	A	333	ASN	0	-0.014	0.010	50.017	-0.005	-0.005	0.000	0.000	0.000	0.000
334	A	334	VAL	0	0.025	-0.005	52.651	0.002	0.002	0.000	0.000	0.000	0.000
335	A	335	ARG	1	0.921	0.954	53.965	-0.047	-0.047	0.000	0.000	0.000	0.000
336	A	336	GLU	-1	-0.868	-0.931	50.117	0.061	0.061	0.000	0.000	0.000	0.000
337	A	337	ALA	0	-0.002	0.005	49.255	0.004	0.004	0.000	0.000	0.000	0.000
338	A	338	LEU	0	-0.040	-0.036	49.899	0.003	0.003	0.000	0.000	0.000	0.000
339	A	339	GLN	0	-0.009	0.003	50.359	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	340	ALA	0	0.049	0.037	46.061	0.002	0.002	0.000	0.000	0.000	0.000
341	A	341	TRP	0	0.059	0.012	46.193	0.002	0.002	0.000	0.000	0.000	0.000
342	A	342	ALA	0	-0.031	-0.017	48.438	0.003	0.003	0.000	0.000	0.000	0.000
343	A	343	ASP	-1	-0.901	-0.953	46.308	0.087	0.087	0.000	0.000	0.000	0.000
344	A	344	THR	0	-0.017	-0.024	43.371	0.005	0.005	0.000	0.000	0.000	0.000
345	A	345	ALA	0	-0.036	-0.018	45.382	0.004	0.004	0.000	0.000	0.000	0.000
346	A	346	THR	0	-0.058	-0.036	47.538	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	347	VAL	0	-0.018	0.011	41.250	0.001	0.001	0.000	0.000	0.000	0.000
348	A	348	ILE	0	-0.002	0.000	42.443	0.004	0.004	0.000	0.000	0.000	0.000
349	A	349	GLN	0	-0.029	-0.003	44.758	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	350	ASP	-1	-0.940	-0.965	45.160	0.102	0.102	0.000	0.000	0.000	0.000
351	A	351	TYR	0	-0.128	-0.079	38.508	0.010	0.010	0.000	0.000	0.000	0.000
352	A	352	ASN	0	0.008	0.003	43.210	-0.010	-0.010	0.000	0.000	0.000	0.000
353	A	353	TYR	0	-0.001	0.013	43.189	0.006	0.006	0.000	0.000	0.000	0.000
354	A	354	CYS	0	0.023	0.002	40.689	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	355	ARG	1	0.938	0.957	40.901	-0.131	-0.131	0.000	0.000	0.000	0.000
356	A	356	GLU	-1	-0.832	-0.915	36.545	0.185	0.185	0.000	0.000	0.000	0.000
357	A	357	ASP	-1	-0.774	-0.901	37.381	0.171	0.171	0.000	0.000	0.000	0.000
358	A	358	GLU	-1	-0.934	-0.983	39.647	0.139	0.139	0.000	0.000	0.000	0.000
359	A	359	GLU	-1	-0.895	-0.945	36.046	0.155	0.155	0.000	0.000	0.000	0.000
360	A	360	ILE	0	0.040	0.018	38.938	-0.007	-0.007	0.000	0.000	0.000	0.000
361	A	361	TYR	0	-0.035	-0.017	40.702	-0.011	-0.011	0.000	0.000	0.000	0.000
362	A	362	LYS	1	0.879	0.943	39.559	-0.150	-0.150	0.000	0.000	0.000	0.000
363	A	363	GLU	-1	-0.818	-0.899	40.126	0.123	0.123	0.000	0.000	0.000	0.000
364	A	364	PHE	0	-0.020	-0.018	43.549	-0.008	-0.008	0.000	0.000	0.000	0.000
365	A	365	PHE	0	-0.048	-0.032	46.552	-0.008	-0.008	0.000	0.000	0.000	0.000
366	A	366	GLU	-1	-0.927	-0.962	45.191	0.096	0.096	0.000	0.000	0.000	0.000
367	A	367	VAL	0	0.001	0.009	46.341	-0.005	-0.005	0.000	0.000	0.000	0.000
368	A	368	ALA	0	-0.026	-0.028	49.057	-0.005	-0.005	0.000	0.000	0.000	0.000
369	A	369	ASN	0	-0.041	-0.040	51.597	-0.007	-0.007	0.000	0.000	0.000	0.000
370	A	370	ASP	-1	-0.903	-0.931	50.182	0.074	0.074	0.000	0.000	0.000	0.000
371	A	371	VAL	0	0.051	0.019	47.723	-0.005	-0.005	0.000	0.000	0.000	0.000
372	A	372	ILE	0	0.007	0.013	51.177	-0.004	-0.004	0.000	0.000	0.000	0.000
373	A	373	PRO	0	-0.051	-0.015	53.707	-0.004	-0.004	0.000	0.000	0.000	0.000
374	A	374	ASN	0	-0.070	-0.041	53.943	-0.006	-0.006	0.000	0.000	0.000	0.000
375	A	375	LEU	0	0.083	0.043	52.218	-0.003	-0.003	0.000	0.000	0.000	0.000
376	A	376	LEU	0	-0.071	-0.035	55.674	-0.003	-0.003	0.000	0.000	0.000	0.000
377	A	377	LYS	1	0.892	0.937	58.853	-0.058	-0.058	0.000	0.000	0.000	0.000
378	A	378	GLU	-1	-0.837	-0.906	56.239	0.053	0.053	0.000	0.000	0.000	0.000
379	A	379	ALA	0	-0.005	-0.018	59.489	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	380	ALA	0	-0.023	-0.022	61.079	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	381	SER	0	0.004	0.010	63.270	-0.002	-0.002	0.000	0.000	0.000	0.000
382	A	382	LEU	0	-0.023	-0.018	60.463	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	383	LEU	0	-0.044	-0.008	64.589	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	384	GLU	-1	-0.967	-0.975	67.302	0.038	0.038	0.000	0.000	0.000	0.000
385	A	385	ALA	0	-0.065	-0.018	67.758	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	386	GLY	0	-0.060	-0.024	67.330	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	402	SER	0	0.030	-0.004	62.642	0.001	0.001	0.000	0.000	0.000	0.000
388	A	403	ALA	0	0.062	0.016	59.081	0.000	0.000	0.000	0.000	0.000	0.000
389	A	404	LEU	0	0.007	-0.001	61.055	0.001	0.001	0.000	0.000	0.000	0.000
390	A	405	GLN	0	-0.041	-0.028	63.535	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	406	ASP	-1	-0.825	-0.913	61.903	0.048	0.048	0.000	0.000	0.000	0.000
392	A	407	PRO	0	-0.056	-0.047	62.456	0.001	0.001	0.000	0.000	0.000	0.000
393	A	408	GLU	-1	-0.867	-0.926	58.756	0.057	0.057	0.000	0.000	0.000	0.000
394	A	409	CYS	0	-0.017	0.010	57.629	0.003	0.003	0.000	0.000	0.000	0.000
395	A	410	PHE	0	0.011	0.009	58.104	0.002	0.002	0.000	0.000	0.000	0.000
396	A	411	ALA	0	0.000	-0.001	59.123	0.001	0.001	0.000	0.000	0.000	0.000
397	A	412	HIS	0	0.066	0.035	54.255	0.004	0.004	0.000	0.000	0.000	0.000
398	A	413	LEU	0	-0.003	0.018	54.790	0.003	0.003	0.000	0.000	0.000	0.000
399	A	414	LEU	0	-0.026	-0.022	56.132	0.002	0.002	0.000	0.000	0.000	0.000
400	A	415	ARG	1	0.899	0.935	53.146	-0.068	-0.068	0.000	0.000	0.000	0.000
401	A	416	PHE	0	0.021	0.002	48.719	0.003	0.003	0.000	0.000	0.000	0.000
402	A	417	TYR	0	0.061	0.009	52.013	0.002	0.002	0.000	0.000	0.000	0.000
403	A	418	ASP	-1	-0.789	-0.870	54.257	0.077	0.077	0.000	0.000	0.000	0.000
404	A	419	GLY	0	0.059	0.037	50.523	0.001	0.001	0.000	0.000	0.000	0.000
405	A	420	ILE	0	0.028	0.016	49.145	0.003	0.003	0.000	0.000	0.000	0.000
406	A	421	CYS	0	-0.090	-0.039	50.682	0.001	0.001	0.000	0.000	0.000	0.000
407	A	422	LYS	1	0.886	0.947	50.691	-0.091	-0.091	0.000	0.000	0.000	0.000
408	A	423	TRP	0	0.007	0.009	43.129	0.000	0.000	0.000	0.000	0.000	0.000
409	A	424	GLU	-1	-0.760	-0.875	48.380	0.090	0.090	0.000	0.000	0.000	0.000
410	A	425	GLU	-1	-0.869	-0.929	50.668	0.082	0.082	0.000	0.000	0.000	0.000
411	A	426	GLY	0	-0.048	-0.016	50.009	0.003	0.003	0.000	0.000	0.000	0.000
412	A	427	SER	0	-0.010	0.003	47.454	0.007	0.007	0.000	0.000	0.000	0.000
413	A	428	PRO	0	-0.070	-0.017	45.164	-0.005	-0.005	0.000	0.000	0.000	0.000
414	A	429	THR	0	-0.073	-0.048	47.016	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	430	PRO	0	-0.014	-0.008	49.128	0.001	0.001	0.000	0.000	0.000	0.000
416	A	431	VAL	0	0.044	0.023	48.314	0.002	0.002	0.000	0.000	0.000	0.000
417	A	432	LEU	0	-0.027	-0.006	50.671	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	433	HIS	0	0.071	0.040	51.620	-0.005	-0.005	0.000	0.000	0.000	0.000
419	A	434	VAL	0	0.016	-0.010	55.955	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	435	GLY	0	-0.041	-0.030	55.389	-0.002	-0.002	0.000	0.000	0.000	0.000
421	A	436	TRP	0	0.062	0.039	48.922	-0.003	-0.003	0.000	0.000	0.000	0.000
422	A	437	ALA	0	0.006	0.005	55.804	-0.003	-0.003	0.000	0.000	0.000	0.000
423	A	438	THR	0	-0.085	-0.047	59.376	-0.004	-0.004	0.000	0.000	0.000	0.000
424	A	439	PHE	0	0.077	0.031	56.455	-0.003	-0.003	0.000	0.000	0.000	0.000
425	A	440	LEU	0	0.041	0.059	58.154	-0.002	-0.002	0.000	0.000	0.000	0.000
426	A	441	VAL	0	-0.040	-0.034	59.371	-0.003	-0.003	0.000	0.000	0.000	0.000
427	A	442	GLN	0	-0.046	-0.030	60.348	-0.002	-0.002	0.000	0.000	0.000	0.000
428	A	443	SER	0	-0.011	-0.014	58.418	-0.002	-0.002	0.000	0.000	0.000	0.000
429	A	444	LEU	0	-0.014	-0.008	60.742	-0.002	-0.002	0.000	0.000	0.000	0.000
430	A	445	GLY	0	0.013	0.002	63.299	-0.002	-0.002	0.000	0.000	0.000	0.000
431	A	446	ARG	1	0.878	0.962	61.212	-0.054	-0.054	0.000	0.000	0.000	0.000
432	A	447	PHE	0	0.031	0.019	59.918	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	448	GLU	-1	-0.858	-0.936	65.772	0.038	0.038	0.000	0.000	0.000	0.000
434	A	449	GLY	0	0.001	-0.004	69.216	0.001	0.001	0.000	0.000	0.000	0.000
435	A	450	GLN	0	-0.009	-0.007	70.988	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	451	VAL	0	-0.001	-0.011	65.605	0.000	0.000	0.000	0.000	0.000	0.000
437	A	452	ARG	1	0.816	0.889	65.459	-0.047	-0.047	0.000	0.000	0.000	0.000
438	A	453	GLN	0	0.000	-0.008	67.270	0.001	0.001	0.000	0.000	0.000	0.000
439	A	454	LYS	1	0.858	0.954	68.077	-0.041	-0.041	0.000	0.000	0.000	0.000
440	A	455	VAL	0	0.027	0.034	63.293	0.000	0.000	0.000	0.000	0.000	0.000
441	A	456	ARG	1	0.913	0.962	65.674	-0.045	-0.045	0.000	0.000	0.000	0.000
442	A	457	ILE	0	0.075	0.047	63.201	0.001	0.001	0.000	0.000	0.000	0.000
443	A	458	VAL	0	-0.065	-0.036	64.192	-0.002	-0.002	0.000	0.000	0.000	0.000
444	A	459	SER	0	-0.010	0.027	63.481	0.002	0.002	0.000	0.000	0.000	0.000
445	A	520	GLY	0	0.050	0.021	63.382	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	521	THR	0	-0.026	-0.016	64.521	0.000	0.000	0.000	0.000	0.000	0.000
447	A	522	VAL	0	-0.001	-0.012	65.992	0.000	0.000	0.000	0.000	0.000	0.000
448	A	523	ALA	0	-0.010	0.003	61.150	0.001	0.001	0.000	0.000	0.000	0.000
449	A	524	GLY	0	0.006	0.003	60.784	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	525	THR	0	0.015	0.008	61.646	-0.001	-0.001	0.000	0.000	0.000	0.000
451	A	526	ALA	0	-0.014	0.003	63.530	0.001	0.001	0.000	0.000	0.000	0.000
452	A	527	ARG	1	0.941	0.947	62.645	-0.043	-0.043	0.000	0.000	0.000	0.000
453	A	528	GLY	0	0.012	0.010	66.608	0.000	0.000	0.000	0.000	0.000	0.000
454	A	529	PRO	0	-0.114	-0.023	66.422	0.000	0.000	0.000	0.000	0.000	0.000
455	A	530	GLU	-1	-0.798	-0.876	68.701	0.032	0.032	0.000	0.000	0.000	0.000
456	A	531	GLY	0	-0.034	-0.013	70.811	0.000	0.000	0.000	0.000	0.000	0.000
457	A	532	GLY	0	0.031	0.007	68.239	0.000	0.000	0.000	0.000	0.000	0.000
458	A	533	SER	0	-0.021	-0.022	64.142	0.001	0.001	0.000	0.000	0.000	0.000
459	A	534	THR	0	-0.012	-0.022	65.686	0.001	0.001	0.000	0.000	0.000	0.000
460	A	535	ALA	0	0.019	-0.010	64.595	0.001	0.001	0.000	0.000	0.000	0.000
461	A	536	GLN	0	-0.046	-0.018	66.522	-0.001	-0.001	0.000	0.000	0.000	0.000
462	A	537	VAL	0	0.041	0.010	64.523	0.002	0.002	0.000	0.000	0.000	0.000
463	A	538	PRO	0	-0.021	0.009	65.636	-0.002	-0.002	0.000	0.000	0.000	0.000
464	A	539	ALA	0	0.019	0.005	67.189	0.001	0.001	0.000	0.000	0.000	0.000
465	A	548	GLY	0	0.003	-0.021	67.081	0.000	0.000	0.000	0.000	0.000	0.000
466	A	549	PRO	0	-0.004	0.001	61.605	0.000	0.000	0.000	0.000	0.000	0.000
467	A	550	VAL	0	-0.045	-0.021	63.297	0.000	0.000	0.000	0.000	0.000	0.000
468	A	551	LEU	0	0.011	0.014	57.845	0.002	0.002	0.000	0.000	0.000	0.000
469	A	552	THR	0	-0.048	-0.060	59.351	-0.002	-0.002	0.000	0.000	0.000	0.000
470	A	553	PHE	0	-0.060	-0.020	57.971	0.001	0.001	0.000	0.000	0.000	0.000
471	A	554	GLN	0	-0.047	-0.044	53.566	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	555	SER	0	-0.029	-0.019	54.810	0.000	0.000	0.000	0.000	0.000	0.000
473	A	556	GLU	-1	-0.921	-0.981	56.433	0.068	0.068	0.000	0.000	0.000	0.000
474	A	557	LYS	1	0.795	0.894	56.257	-0.080	-0.080	0.000	0.000	0.000	0.000
475	A	558	MET	0	0.006	0.008	56.699	-0.004	-0.004	0.000	0.000	0.000	0.000
476	A	559	LYS	1	0.869	0.932	60.114	-0.067	-0.067	0.000	0.000	0.000	0.000
477	A	560	GLY	0	-0.006	0.011	62.553	-0.002	-0.002	0.000	0.000	0.000	0.000
478	A	561	MET	0	-0.002	0.005	61.015	-0.003	-0.003	0.000	0.000	0.000	0.000
479	A	562	LYS	1	0.958	0.976	64.791	-0.054	-0.054	0.000	0.000	0.000	0.000
480	A	563	GLU	-1	-0.920	-0.959	65.652	0.050	0.050	0.000	0.000	0.000	0.000
481	A	564	LEU	0	-0.030	-0.024	66.781	-0.001	-0.001	0.000	0.000	0.000	0.000
482	A	565	LEU	0	-0.010	-0.005	62.124	-0.001	-0.001	0.000	0.000	0.000	0.000
483	A	566	VAL	0	0.003	0.019	66.081	-0.001	-0.001	0.000	0.000	0.000	0.000
484	A	567	ALA	0	-0.001	0.020	68.541	-0.002	-0.002	0.000	0.000	0.000	0.000
485	A	568	THR	0	0.051	0.020	70.892	0.001	0.001	0.000	0.000	0.000	0.000
486	A	569	LYS	1	0.877	0.943	72.847	-0.039	-0.039	0.000	0.000	0.000	0.000
487	A	570	ILE	0	0.081	0.044	66.611	0.000	0.000	0.000	0.000	0.000	0.000
488	A	571	ASN	0	0.051	0.025	69.772	0.000	0.000	0.000	0.000	0.000	0.000
489	A	572	SER	0	0.034	0.002	67.024	0.001	0.001	0.000	0.000	0.000	0.000
490	A	573	SER	0	-0.019	-0.005	66.548	0.001	0.001	0.000	0.000	0.000	0.000
491	A	574	ALA	0	-0.004	0.005	67.366	0.001	0.001	0.000	0.000	0.000	0.000
492	A	575	ILE	0	0.043	0.011	62.705	0.001	0.001	0.000	0.000	0.000	0.000
493	A	576	LYS	1	0.948	0.965	62.480	-0.054	-0.054	0.000	0.000	0.000	0.000
494	A	577	LEU	0	-0.032	-0.009	62.470	0.002	0.002	0.000	0.000	0.000	0.000
495	A	578	GLN	0	0.034	0.015	62.942	0.002	0.002	0.000	0.000	0.000	0.000
496	A	579	LEU	0	-0.029	-0.006	56.835	0.002	0.002	0.000	0.000	0.000	0.000
497	A	580	THR	0	-0.028	-0.019	57.747	0.004	0.004	0.000	0.000	0.000	0.000
498	A	581	ALA	0	0.042	0.028	57.046	-0.002	-0.002	0.000	0.000	0.000	0.000
499	A	596	SER	0	0.099	0.055	59.483	0.000	0.000	0.000	0.000	0.000	0.000
500	A	597	ASP	-1	-0.916	-0.955	59.732	0.070	0.070	0.000	0.000	0.000	0.000
501	A	598	TYR	0	-0.025	-0.022	61.009	-0.002	-0.002	0.000	0.000	0.000	0.000
502	A	599	THR	0	0.095	0.028	59.245	-0.002	-0.002	0.000	0.000	0.000	0.000
503	A	600	LEU	0	0.050	0.028	57.140	-0.001	-0.001	0.000	0.000	0.000	0.000
504	A	601	SER	0	-0.023	-0.039	61.071	-0.002	-0.002	0.000	0.000	0.000	0.000
505	A	602	PHE	0	-0.047	-0.025	63.767	-0.003	-0.003	0.000	0.000	0.000	0.000
506	A	603	LEU	0	0.057	0.017	59.307	-0.002	-0.002	0.000	0.000	0.000	0.000
507	A	604	LYS	1	0.890	0.967	63.008	-0.059	-0.059	0.000	0.000	0.000	0.000
508	A	605	ARG	1	0.920	0.967	65.647	-0.051	-0.051	0.000	0.000	0.000	0.000
509	A	606	GLN	0	0.013	0.012	65.408	0.000	0.000	0.000	0.000	0.000	0.000
510	A	607	ARG	1	0.915	0.974	61.750	-0.056	-0.056	0.000	0.000	0.000	0.000
511	A	608	LYS	1	0.973	0.993	67.171	-0.051	-0.051	0.000	0.000	0.000	0.000

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