FMO DATABASE

FMODB ID: ML2QZ

Calculation Name: 3GT5-A-Xray547

Preferred Name:

Target Type:

Ligand Name: chloride ion

Ligand 3-letter code: CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3GT5

Chain ID: A

ChEMBL ID:

UniProt ID: B2I5L9

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	391
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7706104.638031
FMO2-HF: Nuclear repulsion	7543357.100824
FMO2-HF: Total energy	-162747.537207
FMO2-MP2: Total energy	-163218.780551

3D Structure Molmil

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:9:SER)

Summations of interaction energy for fragment #1(A:9: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.
-150.499	-148.434	0.011	-0.974	-1.103	-0.004

Interaction energy analysis for fragmet #1(A:9:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.808 / q_NPA : 0.892

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	11	ASP	-1	-0.797	-0.898	3.358	-49.018	-46.953	0.011	-0.974	-1.103	-0.004
4	A	12	PHE	0	-0.002	0.004	5.560	4.221	4.221	0.000	0.000	0.000	0.000
5	A	13	ARG	1	0.778	0.869	7.733	33.331	33.331	0.000	0.000	0.000	0.000
6	A	14	SER	0	-0.021	0.002	9.168	3.543	3.543	0.000	0.000	0.000	0.000
7	A	15	ALA	0	0.088	0.028	11.119	0.131	0.131	0.000	0.000	0.000	0.000
8	A	16	ASP	-1	-0.950	-0.965	11.420	-24.046	-24.046	0.000	0.000	0.000	0.000
9	A	17	PHE	0	0.021	0.020	9.404	0.083	0.083	0.000	0.000	0.000	0.000
10	A	18	LEU	0	0.012	0.007	11.548	1.433	1.433	0.000	0.000	0.000	0.000
11	A	19	ARG	1	0.893	0.932	14.387	16.870	16.870	0.000	0.000	0.000	0.000
12	A	20	THR	0	-0.008	0.004	13.278	1.403	1.403	0.000	0.000	0.000	0.000
13	A	21	HIS	0	0.046	0.027	13.419	1.278	1.278	0.000	0.000	0.000	0.000
14	A	22	ILE	0	-0.006	-0.005	15.446	1.133	1.133	0.000	0.000	0.000	0.000
15	A	23	SER	0	-0.015	-0.013	18.636	1.251	1.251	0.000	0.000	0.000	0.000
16	A	24	ASP	-1	-0.891	-0.956	15.083	-19.526	-19.526	0.000	0.000	0.000	0.000
17	A	25	THR	0	-0.085	-0.060	18.287	0.671	0.671	0.000	0.000	0.000	0.000
18	A	26	MET	0	-0.013	-0.017	20.595	0.812	0.812	0.000	0.000	0.000	0.000
19	A	27	ALA	0	-0.031	-0.006	21.676	0.683	0.683	0.000	0.000	0.000	0.000
20	A	28	PHE	0	-0.054	0.003	22.349	0.432	0.432	0.000	0.000	0.000	0.000
21	A	29	TYR	0	-0.015	-0.028	24.115	0.789	0.789	0.000	0.000	0.000	0.000
22	A	30	HIS	0	0.010	0.036	26.797	0.499	0.499	0.000	0.000	0.000	0.000
23	A	31	PRO	0	-0.013	-0.015	28.307	-0.248	-0.248	0.000	0.000	0.000	0.000
24	A	32	ARG	1	0.838	0.893	26.441	11.803	11.803	0.000	0.000	0.000	0.000
25	A	33	CYS	0	-0.015	-0.004	30.470	0.218	0.218	0.000	0.000	0.000	0.000
26	A	34	ILE	0	-0.009	-0.002	32.465	0.218	0.218	0.000	0.000	0.000	0.000
27	A	35	ASP	-1	-0.810	-0.886	35.395	-7.800	-7.800	0.000	0.000	0.000	0.000
28	A	36	SER	0	-0.052	-0.038	38.837	0.067	0.067	0.000	0.000	0.000	0.000
29	A	37	ALA	0	-0.031	-0.009	41.495	0.178	0.178	0.000	0.000	0.000	0.000
30	A	38	GLY	0	0.055	0.016	42.111	0.173	0.173	0.000	0.000	0.000	0.000
31	A	39	GLY	0	0.010	0.019	38.956	-0.088	-0.088	0.000	0.000	0.000	0.000
32	A	40	PHE	0	-0.039	-0.026	34.131	-0.157	-0.157	0.000	0.000	0.000	0.000
33	A	41	PHE	0	0.009	0.021	34.778	0.166	0.166	0.000	0.000	0.000	0.000
34	A	42	HIS	0	-0.001	-0.013	33.591	-0.242	-0.242	0.000	0.000	0.000	0.000
35	A	43	TYR	0	-0.036	-0.019	32.666	-0.260	-0.260	0.000	0.000	0.000	0.000
36	A	44	PHE	0	-0.004	-0.009	28.783	0.168	0.168	0.000	0.000	0.000	0.000
37	A	45	ARG	1	0.914	0.955	29.158	9.364	9.364	0.000	0.000	0.000	0.000
38	A	46	ASP	-1	-0.743	-0.887	24.346	-13.151	-13.151	0.000	0.000	0.000	0.000
39	A	47	ASP	-1	-0.824	-0.875	24.544	-11.288	-11.288	0.000	0.000	0.000	0.000
40	A	48	GLY	0	0.019	0.008	26.742	-0.043	-0.043	0.000	0.000	0.000	0.000
41	A	49	SER	0	-0.089	-0.060	28.166	0.439	0.439	0.000	0.000	0.000	0.000
42	A	50	ILE	0	0.007	0.005	31.777	-0.118	-0.118	0.000	0.000	0.000	0.000
43	A	51	TYR	0	-0.038	-0.027	31.525	0.136	0.136	0.000	0.000	0.000	0.000
44	A	52	ASN	0	-0.008	-0.005	35.649	0.341	0.341	0.000	0.000	0.000	0.000
45	A	53	ALA	0	0.044	0.019	37.297	-0.164	-0.164	0.000	0.000	0.000	0.000
46	A	54	THR	0	0.031	0.019	39.306	0.029	0.029	0.000	0.000	0.000	0.000
47	A	55	HIS	0	-0.022	-0.004	39.828	-0.134	-0.134	0.000	0.000	0.000	0.000
48	A	56	ARG	1	0.819	0.900	38.711	7.782	7.782	0.000	0.000	0.000	0.000
49	A	57	HIS	0	0.058	0.017	36.491	0.034	0.034	0.000	0.000	0.000	0.000
50	A	58	LEU	0	0.016	0.020	37.341	-0.224	-0.224	0.000	0.000	0.000	0.000
51	A	59	VAL	0	-0.016	-0.001	32.815	-0.164	-0.164	0.000	0.000	0.000	0.000
52	A	60	SER	0	0.007	0.005	32.706	-0.373	-0.373	0.000	0.000	0.000	0.000
53	A	61	SER	0	-0.031	-0.025	33.421	-0.260	-0.260	0.000	0.000	0.000	0.000
54	A	62	THR	0	-0.031	-0.029	35.191	-0.154	-0.154	0.000	0.000	0.000	0.000
55	A	63	ARG	1	0.818	0.925	29.446	10.552	10.552	0.000	0.000	0.000	0.000
56	A	64	PHE	0	0.021	0.010	28.835	-0.422	-0.422	0.000	0.000	0.000	0.000
57	A	65	VAL	0	0.001	0.011	31.394	-0.131	-0.131	0.000	0.000	0.000	0.000
58	A	66	PHE	0	0.026	0.004	25.307	-0.120	-0.120	0.000	0.000	0.000	0.000
59	A	67	ASN	0	-0.042	-0.037	26.625	-0.258	-0.258	0.000	0.000	0.000	0.000
60	A	68	TYR	0	-0.006	-0.025	27.349	-0.333	-0.333	0.000	0.000	0.000	0.000
61	A	69	ALA	0	0.026	0.015	29.888	-0.040	-0.040	0.000	0.000	0.000	0.000
62	A	70	MET	0	-0.009	-0.006	25.514	0.113	0.113	0.000	0.000	0.000	0.000
63	A	71	ALA	0	0.007	0.007	25.116	-0.410	-0.410	0.000	0.000	0.000	0.000
64	A	72	TYR	0	-0.018	-0.021	26.153	-0.107	-0.107	0.000	0.000	0.000	0.000
65	A	73	LEU	0	-0.015	-0.015	27.906	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	74	GLN	0	0.008	0.048	21.592	-0.471	-0.471	0.000	0.000	0.000	0.000
67	A	75	PHE	0	-0.051	-0.036	20.208	-0.390	-0.390	0.000	0.000	0.000	0.000
68	A	76	GLY	0	0.003	0.016	25.974	0.164	0.164	0.000	0.000	0.000	0.000
69	A	77	THR	0	-0.037	-0.028	27.447	0.383	0.383	0.000	0.000	0.000	0.000
70	A	78	ALA	0	0.039	0.016	30.348	0.072	0.072	0.000	0.000	0.000	0.000
71	A	79	GLU	-1	-0.814	-0.903	32.075	-9.870	-9.870	0.000	0.000	0.000	0.000
72	A	80	TYR	0	-0.045	-0.029	26.208	-0.105	-0.105	0.000	0.000	0.000	0.000
73	A	81	LEU	0	0.036	0.024	31.945	0.097	0.097	0.000	0.000	0.000	0.000
74	A	82	ASP	-1	-0.898	-0.941	34.894	-8.418	-8.418	0.000	0.000	0.000	0.000
75	A	83	ALA	0	-0.003	-0.007	33.225	0.206	0.206	0.000	0.000	0.000	0.000
76	A	84	VAL	0	-0.017	-0.004	33.258	0.097	0.097	0.000	0.000	0.000	0.000
77	A	85	HIS	0	-0.034	-0.032	35.728	0.341	0.341	0.000	0.000	0.000	0.000
78	A	86	HIS	0	-0.032	0.009	37.689	0.288	0.288	0.000	0.000	0.000	0.000
79	A	87	GLY	0	0.018	-0.002	36.912	0.128	0.128	0.000	0.000	0.000	0.000
80	A	88	LEU	0	-0.065	-0.042	37.890	0.148	0.148	0.000	0.000	0.000	0.000
81	A	89	SER	0	-0.005	-0.010	40.086	0.215	0.215	0.000	0.000	0.000	0.000
82	A	90	TYR	0	-0.018	-0.030	40.049	0.040	0.040	0.000	0.000	0.000	0.000
83	A	91	VAL	0	-0.047	-0.033	38.682	0.092	0.092	0.000	0.000	0.000	0.000
84	A	92	ARG	1	0.766	0.842	41.917	7.193	7.193	0.000	0.000	0.000	0.000
85	A	93	ASP	-1	-0.916	-0.956	45.275	-6.754	-6.754	0.000	0.000	0.000	0.000
86	A	94	VAL	0	-0.046	-0.010	44.629	0.137	0.137	0.000	0.000	0.000	0.000
87	A	95	HIS	0	0.022	0.020	40.773	-0.101	-0.101	0.000	0.000	0.000	0.000
88	A	96	ARG	1	0.827	0.943	44.885	6.756	6.756	0.000	0.000	0.000	0.000
89	A	97	ASN	0	0.049	0.026	47.196	0.187	0.187	0.000	0.000	0.000	0.000
90	A	98	PRO	0	-0.008	-0.034	50.780	0.023	0.023	0.000	0.000	0.000	0.000
91	A	99	ALA	0	-0.019	-0.001	53.002	0.058	0.058	0.000	0.000	0.000	0.000
92	A	100	THR	0	-0.032	-0.013	52.112	0.041	0.041	0.000	0.000	0.000	0.000
93	A	101	GLY	0	-0.018	-0.005	50.108	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	102	GLY	0	0.008	0.003	47.853	-0.147	-0.147	0.000	0.000	0.000	0.000
95	A	103	TYR	0	-0.021	-0.003	43.625	-0.021	-0.021	0.000	0.000	0.000	0.000
96	A	104	ALA	0	0.036	0.030	44.947	-0.054	-0.054	0.000	0.000	0.000	0.000
97	A	105	TRP	0	-0.004	0.006	37.737	-0.326	-0.326	0.000	0.000	0.000	0.000
98	A	106	THR	0	-0.033	-0.061	40.492	-0.248	-0.248	0.000	0.000	0.000	0.000
99	A	107	LEU	0	0.022	0.016	42.614	0.220	0.220	0.000	0.000	0.000	0.000
100	A	108	CYS	0	-0.034	-0.024	43.233	-0.197	-0.197	0.000	0.000	0.000	0.000
101	A	109	ASP	-1	-0.838	-0.904	44.771	-6.553	-6.553	0.000	0.000	0.000	0.000
102	A	110	ASP	-1	-0.819	-0.893	44.803	-7.059	-7.059	0.000	0.000	0.000	0.000
103	A	111	ARG	1	0.746	0.880	46.851	6.586	6.586	0.000	0.000	0.000	0.000
104	A	112	VAL	0	0.016	-0.004	47.652	-0.139	-0.139	0.000	0.000	0.000	0.000
105	A	113	GLU	-1	-0.870	-0.887	44.024	-7.262	-7.262	0.000	0.000	0.000	0.000
106	A	114	ASP	-1	-0.827	-0.891	44.784	-7.008	-7.008	0.000	0.000	0.000	0.000
107	A	115	ASP	-1	-0.922	-0.980	46.161	-6.467	-6.467	0.000	0.000	0.000	0.000
108	A	116	THR	0	-0.063	-0.048	45.841	0.100	0.100	0.000	0.000	0.000	0.000
109	A	117	ASN	0	-0.049	-0.031	45.413	-0.269	-0.269	0.000	0.000	0.000	0.000
110	A	118	HIS	0	0.040	0.013	41.209	-0.047	-0.047	0.000	0.000	0.000	0.000
111	A	119	CYS	0	-0.047	-0.019	41.573	-0.131	-0.131	0.000	0.000	0.000	0.000
112	A	120	TYR	0	0.030	-0.002	32.172	-0.152	-0.152	0.000	0.000	0.000	0.000
113	A	121	GLY	0	0.026	0.014	37.246	-0.225	-0.225	0.000	0.000	0.000	0.000
114	A	122	LEU	0	0.009	0.000	39.075	-0.083	-0.083	0.000	0.000	0.000	0.000
115	A	123	ALA	0	0.010	0.009	36.123	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	124	PHE	0	0.046	0.012	30.577	-0.208	-0.208	0.000	0.000	0.000	0.000
117	A	125	VAL	0	-0.004	0.009	35.795	-0.119	-0.119	0.000	0.000	0.000	0.000
118	A	126	MET	0	0.001	0.010	37.880	0.016	0.016	0.000	0.000	0.000	0.000
119	A	127	LEU	0	0.007	0.019	30.419	-0.032	-0.032	0.000	0.000	0.000	0.000
120	A	128	ALA	0	0.037	0.022	34.508	-0.161	-0.161	0.000	0.000	0.000	0.000
121	A	129	TYR	0	-0.012	-0.031	35.829	-0.015	-0.015	0.000	0.000	0.000	0.000
122	A	130	SER	0	0.009	-0.012	34.930	0.083	0.083	0.000	0.000	0.000	0.000
123	A	131	CYS	0	-0.073	-0.040	32.002	-0.245	-0.245	0.000	0.000	0.000	0.000
124	A	132	GLY	0	0.052	0.017	33.976	-0.063	-0.063	0.000	0.000	0.000	0.000
125	A	133	LEU	0	-0.059	-0.023	37.113	0.076	0.076	0.000	0.000	0.000	0.000
126	A	134	LYS	1	0.844	0.915	30.239	10.350	10.350	0.000	0.000	0.000	0.000
127	A	135	VAL	0	-0.049	-0.005	32.649	-0.154	-0.154	0.000	0.000	0.000	0.000
128	A	136	GLY	0	0.005	0.008	35.250	0.129	0.129	0.000	0.000	0.000	0.000
129	A	137	ILE	0	-0.023	-0.007	38.587	0.292	0.292	0.000	0.000	0.000	0.000
130	A	138	LYS	1	0.938	0.954	40.962	7.272	7.272	0.000	0.000	0.000	0.000
131	A	139	GLN	0	0.061	0.029	43.453	-0.120	-0.120	0.000	0.000	0.000	0.000
132	A	140	ALA	0	0.022	0.014	40.511	0.075	0.075	0.000	0.000	0.000	0.000
133	A	141	ARG	1	0.869	0.934	41.896	7.437	7.437	0.000	0.000	0.000	0.000
134	A	142	GLU	-1	-0.888	-0.957	43.566	-6.879	-6.879	0.000	0.000	0.000	0.000
135	A	143	TRP	0	-0.004	0.003	41.709	0.017	0.017	0.000	0.000	0.000	0.000
136	A	144	MET	0	-0.003	0.031	39.076	-0.048	-0.048	0.000	0.000	0.000	0.000
137	A	145	ASP	-1	-0.811	-0.890	42.898	-6.651	-6.651	0.000	0.000	0.000	0.000
138	A	146	GLU	-1	-0.793	-0.859	46.281	-6.731	-6.731	0.000	0.000	0.000	0.000
139	A	147	THR	0	-0.005	-0.023	41.790	0.074	0.074	0.000	0.000	0.000	0.000
140	A	148	TRP	0	0.033	0.006	42.559	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	149	CYS	0	-0.066	-0.039	45.427	0.144	0.144	0.000	0.000	0.000	0.000
142	A	150	LEU	0	-0.076	-0.028	46.336	0.157	0.157	0.000	0.000	0.000	0.000
143	A	151	LEU	0	0.007	0.002	42.065	0.073	0.073	0.000	0.000	0.000	0.000
144	A	152	GLU	-1	-0.778	-0.873	46.497	-6.844	-6.844	0.000	0.000	0.000	0.000
145	A	153	ARG	1	0.909	0.974	48.974	6.241	6.241	0.000	0.000	0.000	0.000
146	A	154	HIS	1	0.824	0.921	49.574	6.351	6.351	0.000	0.000	0.000	0.000
147	A	155	PHE	0	0.045	0.018	45.252	0.061	0.061	0.000	0.000	0.000	0.000
148	A	156	TRP	0	-0.011	0.003	43.215	-0.128	-0.128	0.000	0.000	0.000	0.000
149	A	157	ASP	-1	-0.880	-0.942	46.971	-6.320	-6.320	0.000	0.000	0.000	0.000
150	A	158	ALA	0	-0.015	-0.015	47.803	-0.105	-0.105	0.000	0.000	0.000	0.000
151	A	159	GLU	-1	-0.947	-0.959	49.176	-6.076	-6.076	0.000	0.000	0.000	0.000
152	A	160	TYR	0	-0.001	-0.001	46.144	-0.112	-0.112	0.000	0.000	0.000	0.000
153	A	161	GLY	0	-0.031	-0.005	44.941	-0.168	-0.168	0.000	0.000	0.000	0.000
154	A	162	LEU	0	-0.011	-0.014	40.345	-0.233	-0.233	0.000	0.000	0.000	0.000
155	A	163	TYR	0	0.017	-0.003	41.099	0.146	0.146	0.000	0.000	0.000	0.000
156	A	164	LYS	1	0.856	0.942	43.174	6.319	6.319	0.000	0.000	0.000	0.000
157	A	165	ASP	-1	-0.806	-0.916	40.769	-8.006	-8.006	0.000	0.000	0.000	0.000
158	A	166	GLU	-1	-0.822	-0.905	43.344	-7.258	-7.258	0.000	0.000	0.000	0.000
159	A	167	ALA	0	-0.010	0.001	45.850	0.144	0.144	0.000	0.000	0.000	0.000
160	A	168	ASP	-1	-0.721	-0.842	48.790	-6.081	-6.081	0.000	0.000	0.000	0.000
161	A	169	ALA	0	0.040	0.024	51.375	-0.035	-0.035	0.000	0.000	0.000	0.000
162	A	170	GLN	0	-0.090	-0.048	52.705	0.129	0.129	0.000	0.000	0.000	0.000
163	A	171	TRP	0	-0.011	-0.020	48.354	0.021	0.021	0.000	0.000	0.000	0.000
164	A	172	ASN	0	-0.072	-0.043	53.104	0.070	0.070	0.000	0.000	0.000	0.000
165	A	173	PHE	0	0.021	-0.001	47.187	-0.101	-0.101	0.000	0.000	0.000	0.000
166	A	174	THR	0	0.016	0.019	47.220	0.117	0.117	0.000	0.000	0.000	0.000
167	A	175	ARG	1	0.926	0.942	49.761	6.145	6.145	0.000	0.000	0.000	0.000
168	A	176	TYR	0	-0.011	-0.011	39.782	0.019	0.019	0.000	0.000	0.000	0.000
169	A	177	ARG	1	0.840	0.926	43.812	6.836	6.836	0.000	0.000	0.000	0.000
170	A	178	GLY	0	0.114	0.063	39.825	-0.053	-0.053	0.000	0.000	0.000	0.000
171	A	179	GLN	0	-0.016	-0.026	32.296	0.044	0.044	0.000	0.000	0.000	0.000
172	A	180	ASN	0	0.014	-0.001	32.840	-0.306	-0.306	0.000	0.000	0.000	0.000
173	A	181	ALA	0	0.018	0.004	34.656	-0.189	-0.189	0.000	0.000	0.000	0.000
174	A	182	ASN	0	0.001	-0.014	36.866	0.039	0.039	0.000	0.000	0.000	0.000
175	A	183	MET	0	-0.010	0.025	30.200	-0.053	-0.053	0.000	0.000	0.000	0.000
176	A	184	HIS	1	0.861	0.912	29.102	10.341	10.341	0.000	0.000	0.000	0.000
177	A	185	MET	0	-0.003	0.014	33.470	-0.018	-0.018	0.000	0.000	0.000	0.000
178	A	186	CYS	0	-0.027	-0.004	33.147	0.090	0.090	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.781	-0.844	28.600	-11.001	-11.001	0.000	0.000	0.000	0.000
180	A	188	ALA	0	-0.021	-0.010	31.932	-0.033	-0.033	0.000	0.000	0.000	0.000
181	A	189	MET	0	-0.039	-0.016	34.655	0.178	0.178	0.000	0.000	0.000	0.000
182	A	190	LEU	0	0.025	0.012	30.466	0.147	0.147	0.000	0.000	0.000	0.000
183	A	191	ALA	0	0.003	0.004	31.763	0.023	0.023	0.000	0.000	0.000	0.000
184	A	192	ALA	0	0.060	0.019	33.177	0.083	0.083	0.000	0.000	0.000	0.000
185	A	193	TYR	0	-0.016	0.009	34.502	0.286	0.286	0.000	0.000	0.000	0.000
186	A	194	GLU	-1	-0.791	-0.862	29.859	-10.568	-10.568	0.000	0.000	0.000	0.000
187	A	195	ALA	0	-0.033	-0.006	34.349	-0.040	-0.040	0.000	0.000	0.000	0.000
188	A	196	SER	0	-0.064	-0.048	36.277	0.233	0.233	0.000	0.000	0.000	0.000
189	A	197	GLY	0	0.034	0.022	38.602	0.223	0.223	0.000	0.000	0.000	0.000
190	A	198	GLU	-1	-0.843	-0.934	39.944	-7.181	-7.181	0.000	0.000	0.000	0.000
191	A	199	GLN	0	0.016	-0.015	39.747	-0.154	-0.154	0.000	0.000	0.000	0.000
192	A	200	ARG	1	0.748	0.862	41.443	6.971	6.971	0.000	0.000	0.000	0.000
193	A	201	TYR	0	-0.014	-0.013	38.889	0.045	0.045	0.000	0.000	0.000	0.000
194	A	202	LEU	0	0.031	0.032	35.029	-0.122	-0.122	0.000	0.000	0.000	0.000
195	A	203	GLU	-1	-0.826	-0.910	38.040	-7.897	-7.897	0.000	0.000	0.000	0.000
196	A	204	ARG	1	0.757	0.860	40.690	7.227	7.227	0.000	0.000	0.000	0.000
197	A	205	ALA	0	0.027	0.007	35.066	-0.021	-0.021	0.000	0.000	0.000	0.000
198	A	206	LEU	0	0.047	0.025	36.440	-0.142	-0.142	0.000	0.000	0.000	0.000
199	A	207	VAL	0	-0.050	-0.026	37.616	0.026	0.026	0.000	0.000	0.000	0.000
200	A	208	LEU	0	-0.027	-0.014	37.473	0.044	0.044	0.000	0.000	0.000	0.000
201	A	209	ALA	0	0.062	0.030	34.151	-0.063	-0.063	0.000	0.000	0.000	0.000
202	A	210	ASP	-1	-0.839	-0.868	35.776	-7.893	-7.893	0.000	0.000	0.000	0.000
203	A	211	ARG	1	0.849	0.917	38.392	7.367	7.367	0.000	0.000	0.000	0.000
204	A	212	ILE	0	-0.005	-0.002	34.958	0.090	0.090	0.000	0.000	0.000	0.000
205	A	213	THR	0	-0.020	-0.042	32.307	-0.045	-0.045	0.000	0.000	0.000	0.000
206	A	214	ARG	1	0.852	0.931	34.958	8.126	8.126	0.000	0.000	0.000	0.000
207	A	215	ARG	1	0.808	0.903	37.822	7.364	7.364	0.000	0.000	0.000	0.000
208	A	216	GLN	0	-0.052	-0.039	38.486	0.255	0.255	0.000	0.000	0.000	0.000
209	A	217	ALA	0	0.055	0.038	35.184	0.057	0.057	0.000	0.000	0.000	0.000
210	A	218	ALA	0	-0.036	-0.016	37.049	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	219	LYS	1	0.765	0.876	39.787	7.262	7.262	0.000	0.000	0.000	0.000
212	A	220	ALA	0	-0.044	-0.028	37.567	0.122	0.122	0.000	0.000	0.000	0.000
213	A	221	ASP	-1	-0.930	-0.966	36.432	-8.926	-8.926	0.000	0.000	0.000	0.000
214	A	222	GLY	0	-0.006	0.008	34.790	-0.236	-0.236	0.000	0.000	0.000	0.000
215	A	223	LEU	0	-0.019	-0.008	29.896	-0.369	-0.369	0.000	0.000	0.000	0.000
216	A	224	VAL	0	-0.004	-0.006	32.374	0.350	0.350	0.000	0.000	0.000	0.000
217	A	225	TRP	0	0.016	0.012	33.366	-0.358	-0.358	0.000	0.000	0.000	0.000
218	A	226	GLU	-1	-0.740	-0.848	32.653	-9.699	-9.699	0.000	0.000	0.000	0.000
219	A	227	HIS	0	0.011	0.030	36.574	0.233	0.233	0.000	0.000	0.000	0.000
220	A	228	TYR	0	-0.029	-0.028	37.561	0.085	0.085	0.000	0.000	0.000	0.000
221	A	229	ASP	-1	-0.773	-0.888	43.546	-6.482	-6.482	0.000	0.000	0.000	0.000
222	A	230	MET	0	-0.035	-0.034	46.984	-0.024	-0.024	0.000	0.000	0.000	0.000
223	A	231	ARG	1	0.837	0.925	49.297	6.216	6.216	0.000	0.000	0.000	0.000
224	A	232	TRP	0	-0.015	-0.009	40.615	-0.093	-0.093	0.000	0.000	0.000	0.000
225	A	233	GLU	-1	-0.786	-0.872	44.762	-6.992	-6.992	0.000	0.000	0.000	0.000
226	A	234	VAL	0	-0.017	-0.009	40.895	-0.029	-0.029	0.000	0.000	0.000	0.000
227	A	235	ASP	-1	-0.866	-0.925	42.989	-7.044	-7.044	0.000	0.000	0.000	0.000
228	A	236	TRP	0	0.038	0.008	38.264	-0.264	-0.264	0.000	0.000	0.000	0.000
229	A	237	ASP	-1	-0.815	-0.881	41.867	-7.307	-7.307	0.000	0.000	0.000	0.000
230	A	238	TYR	0	-0.019	-0.004	40.978	-0.035	-0.035	0.000	0.000	0.000	0.000
231	A	239	ASN	0	-0.058	-0.052	39.355	-0.014	-0.014	0.000	0.000	0.000	0.000
232	A	240	ARG	1	0.863	0.925	40.054	7.455	7.455	0.000	0.000	0.000	0.000
233	A	241	ASP	-1	-0.924	-0.955	40.573	-7.378	-7.378	0.000	0.000	0.000	0.000
234	A	242	ASN	0	-0.092	-0.051	39.554	-0.121	-0.121	0.000	0.000	0.000	0.000
235	A	243	PRO	0	0.054	0.026	35.664	-0.137	-0.137	0.000	0.000	0.000	0.000
236	A	244	LYS	1	0.840	0.883	31.002	9.951	9.951	0.000	0.000	0.000	0.000
237	A	245	HIS	0	0.024	0.029	34.420	-0.292	-0.292	0.000	0.000	0.000	0.000
238	A	246	LEU	0	-0.002	-0.004	30.967	-0.180	-0.180	0.000	0.000	0.000	0.000
239	A	247	PHE	0	-0.008	-0.012	32.978	-0.229	-0.229	0.000	0.000	0.000	0.000
240	A	248	ARG	1	0.746	0.852	35.437	7.702	7.702	0.000	0.000	0.000	0.000
241	A	249	PRO	0	0.060	0.059	32.306	0.271	0.271	0.000	0.000	0.000	0.000
242	A	250	TRP	0	-0.054	-0.033	35.326	0.041	0.041	0.000	0.000	0.000	0.000
243	A	251	GLY	0	0.018	0.003	34.024	-0.208	-0.208	0.000	0.000	0.000	0.000
244	A	252	PHE	0	-0.033	-0.016	31.203	0.028	0.028	0.000	0.000	0.000	0.000
245	A	253	GLN	0	0.041	0.017	29.020	-0.373	-0.373	0.000	0.000	0.000	0.000
246	A	254	PRO	0	0.017	0.013	24.339	0.052	0.052	0.000	0.000	0.000	0.000
247	A	255	GLY	0	0.040	0.020	24.041	-0.166	-0.166	0.000	0.000	0.000	0.000
248	A	256	HIS	1	0.813	0.884	25.037	10.567	10.567	0.000	0.000	0.000	0.000
249	A	257	GLN	0	-0.011	0.002	26.697	0.390	0.390	0.000	0.000	0.000	0.000
250	A	258	THR	0	0.002	-0.012	21.805	0.186	0.186	0.000	0.000	0.000	0.000
251	A	259	GLU	-1	-0.797	-0.915	24.387	-11.541	-11.541	0.000	0.000	0.000	0.000
252	A	260	TRP	0	0.023	-0.020	25.931	0.189	0.189	0.000	0.000	0.000	0.000
253	A	261	ALA	0	-0.003	0.002	24.605	0.158	0.158	0.000	0.000	0.000	0.000
254	A	262	LYS	1	0.871	0.908	22.949	12.748	12.748	0.000	0.000	0.000	0.000
255	A	263	LEU	0	-0.034	-0.012	24.846	0.136	0.136	0.000	0.000	0.000	0.000
256	A	264	LEU	0	-0.032	-0.014	28.510	0.276	0.276	0.000	0.000	0.000	0.000
257	A	265	LEU	0	0.010	-0.001	24.105	0.210	0.210	0.000	0.000	0.000	0.000
258	A	266	ILE	0	-0.027	0.001	25.499	0.050	0.050	0.000	0.000	0.000	0.000
259	A	267	LEU	0	-0.022	-0.016	28.169	0.309	0.309	0.000	0.000	0.000	0.000
260	A	268	ASP	-1	-0.804	-0.874	28.620	-10.609	-10.609	0.000	0.000	0.000	0.000
261	A	269	ARG	1	0.809	0.908	23.713	12.600	12.600	0.000	0.000	0.000	0.000
262	A	270	TYR	0	-0.109	-0.093	29.575	0.099	0.099	0.000	0.000	0.000	0.000
263	A	271	ILE	0	-0.028	-0.012	33.242	0.371	0.371	0.000	0.000	0.000	0.000
264	A	272	GLU	-1	-0.913	-0.946	34.290	-8.717	-8.717	0.000	0.000	0.000	0.000
265	A	273	VAL	0	-0.045	-0.039	35.034	0.334	0.334	0.000	0.000	0.000	0.000
266	A	274	GLU	-1	-0.917	-0.955	33.415	-9.635	-9.635	0.000	0.000	0.000	0.000
267	A	275	TRP	0	-0.025	-0.030	33.508	-0.276	-0.276	0.000	0.000	0.000	0.000
268	A	276	LEU	0	0.023	0.023	31.227	-0.140	-0.140	0.000	0.000	0.000	0.000
269	A	277	VAL	0	0.081	0.033	26.520	-0.289	-0.289	0.000	0.000	0.000	0.000
270	A	278	PRO	0	-0.017	-0.014	28.293	-0.327	-0.327	0.000	0.000	0.000	0.000
271	A	279	VAL	0	0.005	0.016	30.069	-0.130	-0.130	0.000	0.000	0.000	0.000
272	A	280	ALA	0	0.044	0.034	26.421	-0.173	-0.173	0.000	0.000	0.000	0.000
273	A	281	ARG	1	0.854	0.919	23.283	12.481	12.481	0.000	0.000	0.000	0.000
274	A	282	SER	0	-0.078	-0.034	26.215	-0.124	-0.124	0.000	0.000	0.000	0.000
275	A	283	LEU	0	0.019	0.001	28.094	-0.024	-0.024	0.000	0.000	0.000	0.000
276	A	284	PHE	0	-0.006	-0.007	18.256	-0.343	-0.343	0.000	0.000	0.000	0.000
277	A	285	ASP	-1	-0.841	-0.906	23.215	-13.535	-13.535	0.000	0.000	0.000	0.000
278	A	286	VAL	0	-0.016	-0.007	24.416	-0.171	-0.171	0.000	0.000	0.000	0.000
279	A	287	ALA	0	0.026	0.021	24.970	0.005	0.005	0.000	0.000	0.000	0.000
280	A	288	VAL	0	-0.013	0.003	19.758	-0.132	-0.132	0.000	0.000	0.000	0.000
281	A	289	ALA	0	-0.040	-0.020	22.227	-0.261	-0.261	0.000	0.000	0.000	0.000
282	A	290	ARG	1	0.921	0.973	23.959	10.286	10.286	0.000	0.000	0.000	0.000
283	A	291	SER	0	-0.005	-0.019	23.736	0.053	0.053	0.000	0.000	0.000	0.000
284	A	292	TRP	0	0.001	0.008	14.025	-0.607	-0.607	0.000	0.000	0.000	0.000
285	A	293	ASP	-1	-0.720	-0.844	20.300	-14.099	-14.099	0.000	0.000	0.000	0.000
286	A	294	ALA	0	-0.052	-0.036	18.847	-0.907	-0.907	0.000	0.000	0.000	0.000
287	A	295	VAL	0	-0.047	-0.009	18.990	-0.435	-0.435	0.000	0.000	0.000	0.000
288	A	296	ARG	1	0.754	0.840	18.788	12.643	12.643	0.000	0.000	0.000	0.000
289	A	297	GLY	0	-0.006	0.019	16.050	-0.932	-0.932	0.000	0.000	0.000	0.000
290	A	298	GLY	0	0.043	0.014	16.642	0.764	0.764	0.000	0.000	0.000	0.000
291	A	299	LEU	0	-0.075	-0.046	17.926	0.518	0.518	0.000	0.000	0.000	0.000
292	A	300	CYS	0	-0.004	0.003	20.914	0.102	0.102	0.000	0.000	0.000	0.000
293	A	301	TYR	0	-0.033	-0.004	24.402	-0.076	-0.076	0.000	0.000	0.000	0.000
294	A	302	GLY	0	0.033	-0.004	26.903	0.183	0.183	0.000	0.000	0.000	0.000
295	A	303	PHE	0	-0.016	0.000	27.443	-0.086	-0.086	0.000	0.000	0.000	0.000
296	A	304	ALA	0	0.050	0.023	31.291	0.204	0.204	0.000	0.000	0.000	0.000
297	A	305	PRO	0	-0.021	-0.033	34.281	-0.191	-0.191	0.000	0.000	0.000	0.000
298	A	306	ASP	-1	-0.850	-0.890	36.013	-8.952	-8.952	0.000	0.000	0.000	0.000
299	A	307	GLY	0	-0.047	-0.018	32.129	-0.098	-0.098	0.000	0.000	0.000	0.000
300	A	308	THR	0	-0.056	-0.041	31.101	-0.434	-0.434	0.000	0.000	0.000	0.000
301	A	309	ILE	0	-0.025	-0.018	26.849	0.088	0.088	0.000	0.000	0.000	0.000
302	A	310	CYS	0	-0.074	-0.026	30.529	0.147	0.147	0.000	0.000	0.000	0.000
303	A	311	ASP	-1	-0.800	-0.895	29.858	-10.356	-10.356	0.000	0.000	0.000	0.000
304	A	312	ASP	-1	-0.805	-0.911	26.181	-12.117	-12.117	0.000	0.000	0.000	0.000
305	A	313	ASP	-1	-0.768	-0.851	24.985	-11.742	-11.742	0.000	0.000	0.000	0.000
306	A	314	LYS	1	0.794	0.896	20.289	14.890	14.890	0.000	0.000	0.000	0.000
307	A	315	TYR	0	0.033	0.000	22.176	-0.140	-0.140	0.000	0.000	0.000	0.000
308	A	316	PHE	0	0.011	-0.010	20.178	-0.387	-0.387	0.000	0.000	0.000	0.000
309	A	317	TRP	0	0.021	0.004	20.181	-0.822	-0.822	0.000	0.000	0.000	0.000
310	A	318	VAL	0	0.008	0.017	21.977	-0.191	-0.191	0.000	0.000	0.000	0.000
311	A	319	GLN	0	-0.002	0.007	16.791	-0.886	-0.886	0.000	0.000	0.000	0.000
312	A	320	ALA	0	0.008	0.010	17.569	-0.708	-0.708	0.000	0.000	0.000	0.000
313	A	321	GLU	-1	-0.748	-0.851	18.726	-13.510	-13.510	0.000	0.000	0.000	0.000
314	A	322	SER	0	-0.013	-0.006	18.720	0.328	0.328	0.000	0.000	0.000	0.000
315	A	323	LEU	0	-0.020	-0.006	13.459	-0.072	-0.072	0.000	0.000	0.000	0.000
316	A	324	ALA	0	0.032	0.010	16.346	-0.317	-0.317	0.000	0.000	0.000	0.000
317	A	325	ALA	0	0.005	0.000	18.848	0.131	0.131	0.000	0.000	0.000	0.000
318	A	326	ALA	0	-0.023	-0.007	16.194	0.213	0.213	0.000	0.000	0.000	0.000
319	A	327	ALA	0	0.050	0.028	15.614	-0.049	-0.049	0.000	0.000	0.000	0.000
320	A	328	LEU	0	-0.014	0.013	16.963	0.371	0.371	0.000	0.000	0.000	0.000
321	A	329	LEU	0	0.015	0.004	20.419	0.463	0.463	0.000	0.000	0.000	0.000
322	A	330	ALA	0	-0.017	0.006	16.634	0.470	0.470	0.000	0.000	0.000	0.000
323	A	331	THR	0	-0.046	-0.030	18.544	0.196	0.196	0.000	0.000	0.000	0.000
324	A	332	ARG	1	0.807	0.879	20.019	11.532	11.532	0.000	0.000	0.000	0.000
325	A	333	SER	0	-0.067	-0.062	21.734	0.494	0.494	0.000	0.000	0.000	0.000
326	A	334	GLY	0	0.017	0.018	20.120	0.365	0.365	0.000	0.000	0.000	0.000
327	A	335	ASP	-1	-0.794	-0.849	19.670	-15.170	-15.170	0.000	0.000	0.000	0.000
328	A	336	GLU	-1	-0.788	-0.891	12.297	-24.039	-24.039	0.000	0.000	0.000	0.000
329	A	337	ARG	1	0.799	0.857	14.680	13.105	13.105	0.000	0.000	0.000	0.000
330	A	338	TYR	0	-0.076	-0.057	15.965	-0.508	-0.508	0.000	0.000	0.000	0.000
331	A	339	TRP	0	0.085	0.038	11.938	-1.121	-1.121	0.000	0.000	0.000	0.000
332	A	340	GLN	0	-0.017	-0.013	11.108	-1.191	-1.191	0.000	0.000	0.000	0.000
333	A	341	TRP	0	-0.012	-0.010	12.028	-1.245	-1.245	0.000	0.000	0.000	0.000
334	A	342	TYR	0	0.003	-0.024	10.089	0.327	0.327	0.000	0.000	0.000	0.000
335	A	343	ASP	-1	-0.804	-0.885	7.354	-35.014	-35.014	0.000	0.000	0.000	0.000
336	A	344	ARG	1	0.865	0.944	8.553	19.546	19.546	0.000	0.000	0.000	0.000
337	A	345	LEU	0	0.000	0.005	10.659	0.499	0.499	0.000	0.000	0.000	0.000
338	A	346	TRP	0	0.055	0.018	9.037	0.638	0.638	0.000	0.000	0.000	0.000
339	A	347	ALA	0	-0.037	-0.014	7.632	-0.427	-0.427	0.000	0.000	0.000	0.000
340	A	348	TYR	0	-0.044	-0.030	8.838	0.559	0.559	0.000	0.000	0.000	0.000
341	A	349	ALA	0	0.037	0.011	12.473	0.874	0.874	0.000	0.000	0.000	0.000
342	A	350	TRP	0	0.021	-0.007	7.465	1.711	1.711	0.000	0.000	0.000	0.000
343	A	351	GLN	0	-0.071	-0.030	10.074	-1.701	-1.701	0.000	0.000	0.000	0.000
344	A	352	HIS	0	-0.001	-0.003	11.499	1.961	1.961	0.000	0.000	0.000	0.000
345	A	353	MET	0	-0.018	0.011	14.921	1.160	1.160	0.000	0.000	0.000	0.000
346	A	354	VAL	0	-0.022	0.001	13.591	1.005	1.005	0.000	0.000	0.000	0.000
347	A	355	ASP	-1	-0.769	-0.858	15.346	-16.237	-16.237	0.000	0.000	0.000	0.000
348	A	356	HIS	1	0.848	0.918	11.427	23.817	23.817	0.000	0.000	0.000	0.000
349	A	357	ARG	1	0.883	0.955	15.895	13.379	13.379	0.000	0.000	0.000	0.000
350	A	358	TYR	0	-0.025	-0.030	19.282	0.545	0.545	0.000	0.000	0.000	0.000
351	A	359	GLY	0	0.089	0.067	18.450	0.407	0.407	0.000	0.000	0.000	0.000
352	A	360	ALA	0	0.031	0.009	19.321	0.648	0.648	0.000	0.000	0.000	0.000
353	A	361	TRP	0	-0.050	-0.035	15.685	-0.607	-0.607	0.000	0.000	0.000	0.000
354	A	362	TYR	0	0.012	-0.005	18.518	0.905	0.905	0.000	0.000	0.000	0.000
355	A	363	ARG	1	0.943	0.982	21.638	10.660	10.660	0.000	0.000	0.000	0.000
356	A	364	LEU	0	-0.034	-0.028	23.250	-0.040	-0.040	0.000	0.000	0.000	0.000
357	A	365	LEU	0	-0.050	0.002	18.686	-0.035	-0.035	0.000	0.000	0.000	0.000
358	A	366	ASP	-1	-0.718	-0.837	23.241	-12.210	-12.210	0.000	0.000	0.000	0.000
359	A	367	GLY	0	0.031	0.021	23.335	-0.634	-0.634	0.000	0.000	0.000	0.000
360	A	368	ASP	-1	-0.928	-0.958	22.643	-12.879	-12.879	0.000	0.000	0.000	0.000
361	A	369	ASN	0	-0.050	-0.025	18.057	-0.280	-0.280	0.000	0.000	0.000	0.000
362	A	370	ARG	1	0.826	0.892	20.533	11.611	11.611	0.000	0.000	0.000	0.000
363	A	371	LYS	1	0.821	0.903	21.801	13.424	13.424	0.000	0.000	0.000	0.000
364	A	372	TYR	0	-0.036	-0.045	24.722	0.434	0.434	0.000	0.000	0.000	0.000
365	A	373	ASN	0	-0.052	-0.034	27.729	0.075	0.075	0.000	0.000	0.000	0.000
366	A	374	ASP	-1	-0.865	-0.939	27.009	-10.871	-10.871	0.000	0.000	0.000	0.000
367	A	375	GLU	-1	-0.902	-0.943	28.014	-9.843	-9.843	0.000	0.000	0.000	0.000
368	A	376	LYS	1	0.697	0.848	21.710	14.105	14.105	0.000	0.000	0.000	0.000
369	A	377	SER	0	-0.034	-0.043	25.714	-0.503	-0.503	0.000	0.000	0.000	0.000
370	A	378	PRO	0	0.040	0.038	28.093	0.316	0.316	0.000	0.000	0.000	0.000
371	A	379	ALA	0	0.047	0.027	30.974	-0.233	-0.233	0.000	0.000	0.000	0.000
372	A	380	GLY	0	-0.002	0.002	32.157	-0.003	-0.003	0.000	0.000	0.000	0.000
373	A	381	LYS	1	0.701	0.848	23.123	13.011	13.011	0.000	0.000	0.000	0.000
374	A	382	THR	0	0.059	0.020	27.484	0.107	0.107	0.000	0.000	0.000	0.000
375	A	383	ASP	-1	-0.753	-0.852	21.396	-14.499	-14.499	0.000	0.000	0.000	0.000
376	A	384	TYR	0	-0.041	-0.044	23.010	-0.515	-0.515	0.000	0.000	0.000	0.000
377	A	385	HIS	0	-0.030	-0.032	22.935	0.082	0.082	0.000	0.000	0.000	0.000
378	A	386	THR	0	-0.031	-0.003	18.670	-0.127	-0.127	0.000	0.000	0.000	0.000
379	A	387	MET	0	0.043	0.025	18.852	-0.838	-0.838	0.000	0.000	0.000	0.000
380	A	388	GLY	0	0.020	0.017	20.752	-0.116	-0.116	0.000	0.000	0.000	0.000
381	A	389	ALA	0	-0.024	-0.009	18.215	0.008	0.008	0.000	0.000	0.000	0.000
382	A	390	CYS	0	-0.052	-0.028	16.363	-0.920	-0.920	0.000	0.000	0.000	0.000
383	A	391	HIS	0	0.019	-0.008	17.715	-0.430	-0.430	0.000	0.000	0.000	0.000
384	A	392	GLU	-1	-0.802	-0.874	20.913	-12.875	-12.875	0.000	0.000	0.000	0.000
385	A	393	VAL	0	-0.002	-0.014	14.421	0.057	0.057	0.000	0.000	0.000	0.000
386	A	394	LEU	0	-0.034	-0.014	16.842	-0.273	-0.273	0.000	0.000	0.000	0.000
387	A	395	ASN	0	-0.056	-0.019	18.910	0.491	0.491	0.000	0.000	0.000	0.000
388	A	396	VAL	0	-0.083	-0.043	17.796	0.587	0.587	0.000	0.000	0.000	0.000
389	A	397	VAL	0	-0.047	-0.010	14.374	-0.590	-0.590	0.000	0.000	0.000	0.000
390	A	398	TRP	0	-0.049	-0.020	16.705	1.236	1.236	0.000	0.000	0.000	0.000
391	A	399	THR	-1	-0.920	-0.966	16.808	-17.120	-17.120	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:SER)